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 3hmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNIIQKFIP VGANNRPGYA MKPKYITVHN TANTAVGADA AAHARYLKNP DATA SEQUENCE DTTTSWHFTV DDKEIYQHLP LNENGWHAGD GNGSGNRASI GIEICENADG DATA SEQUENCE DFAKATANAQ WLIKTLMAEH NISLANVVPH KYWSGKECPR KLLDKWDSFK DATA SEQUENCE AGIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.696 176.300 -1.007 0.000 1.140 1 M CA 0.000 54.647 55.300 -1.088 0.000 0.988 1 M CB 0.000 32.391 32.600 -0.349 0.000 1.302 2 V N 3.641 122.696 119.914 -1.431 0.000 2.612 2 V HA 0.420 4.541 4.120 0.002 0.000 0.301 2 V C 0.215 176.123 176.094 -0.310 0.000 1.046 2 V CA -0.673 61.246 62.300 -0.635 0.000 0.946 2 V CB 1.883 33.458 31.823 -0.414 0.000 1.003 2 V HN 0.893 nan 8.190 nan 0.000 0.459 3 N N 2.806 121.412 118.700 -0.157 0.000 2.470 3 N HA 0.315 5.056 4.740 0.002 0.000 0.268 3 N C -1.003 174.487 175.510 -0.032 0.000 1.136 3 N CA -0.406 52.597 53.050 -0.078 0.000 0.961 3 N CB 0.498 38.944 38.487 -0.070 0.000 1.067 3 N HN 0.575 nan 8.380 nan 0.000 0.468 4 I N 4.844 125.415 120.570 0.001 0.000 2.330 4 I HA 0.235 4.406 4.170 0.002 0.000 0.286 4 I C -0.482 175.580 176.117 -0.091 0.000 1.025 4 I CA -0.781 60.531 61.300 0.020 0.000 1.197 4 I CB 1.087 39.173 38.000 0.143 0.000 1.358 4 I HN 0.435 nan 8.210 nan 0.000 0.467 5 I N 6.439 126.828 120.570 -0.302 0.000 2.342 5 I HA 0.162 4.333 4.170 0.002 0.000 0.291 5 I C 0.304 176.211 176.117 -0.350 0.000 1.010 5 I CA 0.050 61.073 61.300 -0.462 0.000 1.308 5 I CB 0.747 38.163 38.000 -0.973 0.000 1.400 5 I HN 0.486 nan 8.210 nan 0.000 0.488 6 Q N 6.514 126.187 119.800 -0.212 0.000 2.274 6 Q HA 0.426 4.767 4.340 0.002 0.000 0.256 6 Q C -0.506 175.411 176.000 -0.137 0.000 0.927 6 Q CA -0.616 55.074 55.803 -0.189 0.000 0.939 6 Q CB 1.363 29.878 28.738 -0.372 0.000 1.201 6 Q HN 0.255 nan 8.270 nan 0.000 0.426 7 K N 3.610 124.035 120.400 0.043 0.000 2.992 7 K HA 0.262 4.583 4.320 0.002 0.000 0.178 7 K C -0.966 175.803 176.600 0.281 0.000 1.122 7 K CA -0.144 56.233 56.287 0.149 0.000 0.926 7 K CB 0.497 33.179 32.500 0.304 0.000 1.121 7 K HN 0.603 nan 8.250 nan 0.000 0.610 8 F N 1.766 121.719 119.950 0.005 0.000 2.572 8 F HA 0.114 4.642 4.527 0.002 0.000 0.370 8 F C 1.449 177.229 175.800 -0.035 0.000 1.103 8 F CA -0.513 57.470 58.000 -0.029 0.000 1.286 8 F CB 0.544 39.517 39.000 -0.045 0.000 1.105 8 F HN 0.095 nan 8.300 nan 0.000 0.583 9 I N 5.666 126.289 120.570 0.088 0.000 2.710 9 I HA -0.005 4.166 4.170 0.002 0.000 0.286 9 I C -1.666 174.448 176.117 -0.005 0.000 1.181 9 I CA -1.688 59.598 61.300 -0.024 0.000 1.430 9 I CB 0.142 38.058 38.000 -0.139 0.000 1.367 9 I HN 0.281 nan 8.210 nan 0.000 0.577 10 P HA 0.008 nan 4.420 nan 0.000 0.269 10 P C -0.403 176.879 177.300 -0.029 0.000 1.209 10 P CA -0.156 62.943 63.100 -0.002 0.000 0.776 10 P CB 0.618 32.314 31.700 -0.008 0.000 0.876 11 V N 2.629 122.533 119.914 -0.017 0.000 2.585 11 V HA 0.311 4.432 4.120 0.002 0.000 0.296 11 V C 1.732 177.806 176.094 -0.033 0.000 1.035 11 V CA 1.971 64.250 62.300 -0.034 0.000 1.084 11 V CB -0.261 31.552 31.823 -0.016 0.000 0.953 11 V HN 1.096 nan 8.190 nan 0.000 0.483 12 G N 3.815 112.588 108.800 -0.045 0.000 2.391 12 G HA2 -0.085 3.876 3.960 0.002 0.000 0.204 12 G HA3 -0.085 3.876 3.960 0.002 0.000 0.204 12 G C 0.546 175.421 174.900 -0.041 0.000 1.012 12 G CA 0.090 45.170 45.100 -0.034 0.000 0.651 12 G HN 1.464 nan 8.290 nan 0.000 0.494 13 A N 0.617 123.405 122.820 -0.055 0.000 2.520 13 A HA 0.487 4.808 4.320 0.002 0.000 0.235 13 A C 1.210 178.759 177.584 -0.058 0.000 1.065 13 A CA 1.259 53.258 52.037 -0.063 0.000 0.764 13 A CB -0.164 18.785 19.000 -0.086 0.000 1.002 13 A HN 0.600 nan 8.150 nan 0.000 0.502 14 N N 1.220 119.892 118.700 -0.046 0.000 2.137 14 N HA -0.201 4.540 4.740 0.002 0.000 0.190 14 N C 0.989 176.506 175.510 0.011 0.000 1.017 14 N CA 1.410 54.447 53.050 -0.021 0.000 0.859 14 N CB -0.148 38.323 38.487 -0.026 0.000 1.002 14 N HN 0.866 nan 8.380 nan 0.000 0.428 15 N N 0.909 119.596 118.700 -0.022 0.000 2.434 15 N HA -0.078 4.663 4.740 0.002 0.000 0.196 15 N C -0.133 175.324 175.510 -0.088 0.000 1.183 15 N CA 0.315 53.378 53.050 0.021 0.000 0.849 15 N CB 0.091 38.544 38.487 -0.056 0.000 0.992 15 N HN 0.177 nan 8.380 nan 0.000 0.460 16 R N 0.905 121.328 120.500 -0.128 0.000 2.477 16 R HA 0.335 4.677 4.340 0.002 0.000 0.285 16 R C -1.912 174.233 176.300 -0.257 0.000 1.415 16 R CA -1.396 54.566 56.100 -0.230 0.000 1.446 16 R CB 0.895 31.075 30.300 -0.201 0.000 1.110 16 R HN -0.106 nan 8.270 nan 0.000 0.590 17 P HA -0.093 nan 4.420 nan 0.000 0.215 17 P C 0.635 177.599 177.300 -0.559 0.000 1.157 17 P CA 2.220 64.934 63.100 -0.643 0.000 0.874 17 P CB 0.290 31.253 31.700 -1.228 0.000 0.790 18 G N -4.547 103.987 108.800 -0.444 0.000 2.176 18 G HA2 -0.240 3.722 3.960 0.002 0.000 0.253 18 G HA3 -0.240 3.722 3.960 0.002 0.000 0.253 18 G C -0.244 174.615 174.900 -0.070 0.000 0.979 18 G CA -0.344 44.628 45.100 -0.213 0.000 0.641 18 G HN 0.149 nan 8.290 nan 0.000 0.530 19 Y N 1.381 121.619 120.300 -0.103 0.000 2.620 19 Y HA 0.472 5.024 4.550 0.002 0.000 0.330 19 Y C 1.247 177.098 175.900 -0.083 0.000 1.186 19 Y CA -0.811 57.242 58.100 -0.078 0.000 1.467 19 Y CB -0.124 38.285 38.460 -0.085 0.000 1.262 19 Y HN 0.569 nan 8.280 nan 0.000 0.550 20 A N 5.690 128.575 122.820 0.108 0.000 2.531 20 A HA 0.365 4.686 4.320 0.002 0.000 0.236 20 A C 0.100 177.700 177.584 0.026 0.000 1.062 20 A CA -0.083 51.977 52.037 0.039 0.000 0.760 20 A CB 0.014 19.031 19.000 0.027 0.000 0.995 20 A HN 0.866 nan 8.150 nan 0.000 0.501 21 M N 1.500 121.100 119.600 -0.001 0.000 2.433 21 M HA 0.446 4.927 4.480 0.002 0.000 0.290 21 M C -1.470 174.813 176.300 -0.028 0.000 1.173 21 M CA -0.355 54.937 55.300 -0.013 0.000 0.905 21 M CB 1.898 34.483 32.600 -0.026 0.000 1.692 21 M HN 0.637 nan 8.290 nan 0.000 0.462 22 K N 5.344 125.732 120.400 -0.020 0.000 2.592 22 K HA 0.410 4.731 4.320 0.002 0.000 0.212 22 K C -2.500 174.083 176.600 -0.029 0.000 1.013 22 K CA -1.536 54.737 56.287 -0.023 0.000 1.034 22 K CB 1.115 33.615 32.500 -0.001 0.000 1.292 22 K HN 0.407 nan 8.250 nan 0.000 0.521 23 P HA -0.055 nan 4.420 nan 0.000 0.262 23 P C -0.506 176.774 177.300 -0.033 0.000 1.182 23 P CA 0.229 63.291 63.100 -0.064 0.000 0.761 23 P CB 0.997 32.584 31.700 -0.188 0.000 0.795 24 K N 1.695 122.092 120.400 -0.005 0.000 2.464 24 K HA 0.148 4.470 4.320 0.002 0.000 0.206 24 K C 0.036 176.450 176.600 -0.310 0.000 1.186 24 K CA 0.197 56.383 56.287 -0.168 0.000 0.990 24 K CB 0.405 32.761 32.500 -0.240 0.000 1.003 24 K HN 0.415 nan 8.250 nan 0.000 0.562 25 Y N -0.059 120.323 120.300 0.136 0.000 2.662 25 Y HA 0.542 5.093 4.550 0.002 0.000 0.335 25 Y C -0.305 175.710 175.900 0.191 0.000 1.066 25 Y CA -1.203 57.024 58.100 0.212 0.000 1.116 25 Y CB 1.617 40.326 38.460 0.414 0.000 1.308 25 Y HN -0.263 nan 8.280 nan 0.000 0.502 26 I N 1.181 122.005 120.570 0.423 0.000 2.500 26 I HA 0.270 4.441 4.170 0.002 0.000 0.286 26 I C -1.213 175.140 176.117 0.394 0.000 1.063 26 I CA -0.529 60.968 61.300 0.327 0.000 1.062 26 I CB 2.076 40.213 38.000 0.229 0.000 1.223 26 I HN 0.551 nan 8.210 nan 0.000 0.435 27 T N 5.450 120.247 114.554 0.406 0.000 2.749 27 T HA 0.406 4.757 4.350 0.002 0.000 0.287 27 T C -0.017 174.806 174.700 0.205 0.000 0.970 27 T CA -0.420 61.901 62.100 0.368 0.000 0.980 27 T CB 1.698 70.863 68.868 0.495 0.000 0.924 27 T HN 0.146 nan 8.240 nan 0.000 0.456 28 V N 5.593 125.608 119.914 0.168 0.000 2.465 28 V HA 0.366 4.488 4.120 0.002 0.000 0.279 28 V C 0.085 176.139 176.094 -0.067 0.000 1.045 28 V CA -0.579 61.825 62.300 0.173 0.000 0.938 28 V CB 0.702 32.782 31.823 0.428 0.000 0.986 28 V HN 0.840 nan 8.190 nan 0.000 0.467 29 H N 3.010 122.135 119.070 0.091 0.000 2.855 29 H HA 0.538 5.096 4.556 0.002 0.000 0.363 29 H C -0.999 174.325 175.328 -0.007 0.000 1.185 29 H CA -0.919 55.142 56.048 0.021 0.000 1.174 29 H CB 2.387 32.072 29.762 -0.128 0.000 1.857 29 H HN 0.468 nan 8.280 nan 0.000 0.565 30 N N 0.576 119.356 118.700 0.133 0.000 2.461 30 N HA 0.047 4.788 4.740 0.002 0.000 0.284 30 N C 0.979 176.486 175.510 -0.005 0.000 1.049 30 N CA -0.148 52.947 53.050 0.076 0.000 0.889 30 N CB 1.851 40.382 38.487 0.072 0.000 1.365 30 N HN 0.705 nan 8.380 nan 0.000 0.499 31 T N -0.281 114.233 114.554 -0.066 0.000 2.760 31 T HA -0.227 4.125 4.350 0.002 0.000 0.269 31 T C 1.137 175.825 174.700 -0.019 0.000 1.047 31 T CA 1.429 63.470 62.100 -0.100 0.000 1.139 31 T CB -0.214 68.594 68.868 -0.100 0.000 0.855 31 T HN 0.791 nan 8.240 nan 0.000 0.471 32 A N 0.754 123.568 122.820 -0.011 0.000 2.847 32 A HA -0.186 4.135 4.320 0.002 0.000 0.263 32 A C 0.414 177.995 177.584 -0.005 0.000 1.391 32 A CA 0.876 52.902 52.037 -0.019 0.000 0.866 32 A CB -2.567 16.425 19.000 -0.014 0.000 1.057 32 A HN 0.723 nan 8.150 nan 0.000 0.673 33 N N 0.367 119.081 118.700 0.023 0.000 2.511 33 N HA 0.400 5.141 4.740 0.002 0.000 0.249 33 N C 0.967 176.498 175.510 0.035 0.000 0.971 33 N CA 0.471 53.541 53.050 0.033 0.000 0.938 33 N CB 1.140 39.673 38.487 0.077 0.000 1.131 33 N HN 0.570 nan 8.380 nan 0.000 0.505 34 T N -0.097 114.463 114.554 0.010 0.000 3.107 34 T HA 0.317 4.668 4.350 0.002 0.000 0.249 34 T C 0.869 175.578 174.700 0.016 0.000 1.096 34 T CA -0.333 61.773 62.100 0.010 0.000 1.012 34 T CB 0.026 68.888 68.868 -0.010 0.000 0.977 34 T HN 0.431 nan 8.240 nan 0.000 0.527 35 A N 1.500 124.327 122.820 0.011 0.000 2.466 35 A HA 0.513 4.834 4.320 0.002 0.000 0.238 35 A C 0.495 178.089 177.584 0.016 0.000 1.074 35 A CA -0.487 51.553 52.037 0.005 0.000 0.774 35 A CB 0.060 19.053 19.000 -0.011 0.000 1.015 35 A HN 0.370 nan 8.150 nan 0.000 0.498 36 V N 1.910 121.832 119.914 0.013 0.000 2.585 36 V HA 0.426 4.548 4.120 0.002 0.000 0.296 36 V C 1.599 177.704 176.094 0.017 0.000 1.035 36 V CA 1.530 63.842 62.300 0.020 0.000 1.084 36 V CB 0.051 31.883 31.823 0.016 0.000 0.953 36 V HN 1.956 nan 8.190 nan 0.000 0.483 37 G N 4.076 112.893 108.800 0.029 0.000 2.176 37 G HA2 -0.173 3.788 3.960 0.002 0.000 0.253 37 G HA3 -0.173 3.788 3.960 0.002 0.000 0.253 37 G C 0.564 175.477 174.900 0.022 0.000 0.979 37 G CA 0.134 45.249 45.100 0.025 0.000 0.641 37 G HN 1.579 nan 8.290 nan 0.000 0.530 38 A N 1.131 123.971 122.820 0.033 0.000 3.051 38 A HA 0.529 4.850 4.320 0.002 0.000 0.257 38 A C 0.927 178.617 177.584 0.178 0.000 1.785 38 A CA 0.911 52.972 52.037 0.041 0.000 1.420 38 A CB -0.582 18.449 19.000 0.053 0.000 1.063 38 A HN 0.708 nan 8.150 nan 0.000 0.630 39 D N 0.005 120.496 120.400 0.151 0.000 2.530 39 D HA 0.547 5.188 4.640 0.002 0.000 0.282 39 D C 1.348 177.823 176.300 0.291 0.000 1.204 39 D CA 0.044 54.165 54.000 0.202 0.000 1.093 39 D CB 0.046 40.923 40.800 0.128 0.000 1.154 39 D HN 0.063 nan 8.370 nan 0.000 0.593 40 A N -0.281 122.667 122.820 0.214 0.000 1.855 40 A HA 0.107 4.429 4.320 0.002 0.000 0.215 40 A C 2.212 179.710 177.584 -0.143 0.000 1.191 40 A CA 2.647 54.812 52.037 0.214 0.000 0.613 40 A CB -1.540 17.674 19.000 0.357 0.000 0.829 40 A HN 0.643 nan 8.150 nan 0.000 0.442 41 A N -0.109 122.443 122.820 -0.446 0.000 1.940 41 A HA 0.086 4.407 4.320 0.002 0.000 0.219 41 A C 2.487 179.904 177.584 -0.277 0.000 1.176 41 A CA 2.316 53.904 52.037 -0.749 0.000 0.631 41 A CB -1.027 17.781 19.000 -0.319 0.000 0.814 41 A HN 1.108 nan 8.150 nan 0.000 0.446 42 A N -0.960 121.800 122.820 -0.100 0.000 1.902 42 A HA -0.170 4.151 4.320 0.002 0.000 0.217 42 A C 1.946 179.477 177.584 -0.089 0.000 1.181 42 A CA 1.923 53.911 52.037 -0.081 0.000 0.623 42 A CB -0.848 18.100 19.000 -0.086 0.000 0.818 42 A HN 0.675 nan 8.150 nan 0.000 0.443 43 H N -0.673 118.425 119.070 0.047 0.000 2.462 43 H HA 0.183 4.741 4.556 0.002 0.000 0.292 43 H C 2.351 177.673 175.328 -0.011 0.000 1.049 43 H CA 1.170 57.294 56.048 0.128 0.000 1.334 43 H CB -0.048 29.877 29.762 0.272 0.000 1.404 43 H HN 0.526 nan 8.280 nan 0.000 0.544 44 A N 0.867 123.738 122.820 0.084 0.000 1.898 44 A HA -0.151 4.170 4.320 0.002 0.000 0.216 44 A C 2.237 179.825 177.584 0.006 0.000 1.181 44 A CA 1.312 53.410 52.037 0.103 0.000 0.620 44 A CB -0.212 18.860 19.000 0.120 0.000 0.819 44 A HN 0.300 nan 8.150 nan 0.000 0.442 45 R N -2.110 118.383 120.500 -0.010 0.000 2.066 45 R HA -0.121 4.220 4.340 0.002 0.000 0.232 45 R C 2.188 178.479 176.300 -0.015 0.000 1.131 45 R CA 1.575 57.670 56.100 -0.008 0.000 0.955 45 R CB -0.642 29.655 30.300 -0.005 0.000 0.851 45 R HN 0.663 nan 8.270 nan 0.000 0.432 46 Y N 1.881 122.107 120.300 -0.123 0.000 2.139 46 Y HA -0.239 4.312 4.550 0.002 0.000 0.282 46 Y C 1.836 177.649 175.900 -0.145 0.000 1.179 46 Y CA 1.568 59.593 58.100 -0.126 0.000 1.161 46 Y CB -0.399 37.971 38.460 -0.151 0.000 0.970 46 Y HN -0.012 nan 8.280 nan 0.000 0.511 47 L N 0.069 121.063 121.223 -0.382 0.000 2.291 47 L HA -0.147 4.194 4.340 0.002 0.000 0.214 47 L C 1.974 178.623 176.870 -0.368 0.000 1.120 47 L CA 1.185 55.697 54.840 -0.547 0.000 0.799 47 L CB -0.392 41.279 42.059 -0.647 0.000 0.925 47 L HN 0.157 nan 8.230 nan 0.000 0.446 48 K N 0.010 120.272 120.400 -0.229 0.000 2.444 48 K HA 0.067 4.389 4.320 0.002 0.000 0.193 48 K C 0.045 176.557 176.600 -0.147 0.000 1.024 48 K CA -0.105 56.094 56.287 -0.147 0.000 1.077 48 K CB -0.167 32.294 32.500 -0.065 0.000 0.833 48 K HN 0.411 nan 8.250 nan 0.000 0.517 49 N N 2.334 120.910 118.700 -0.207 0.000 2.452 49 N HA -0.015 4.727 4.740 0.002 0.000 0.266 49 N C -2.070 173.347 175.510 -0.155 0.000 1.209 49 N CA -1.290 51.661 53.050 -0.165 0.000 0.929 49 N CB 0.944 39.312 38.487 -0.197 0.000 1.063 49 N HN -0.147 nan 8.380 nan 0.000 0.472 50 P HA -0.196 nan 4.420 nan 0.000 0.218 50 P C 0.336 177.587 177.300 -0.082 0.000 1.146 50 P CA 1.184 64.236 63.100 -0.080 0.000 0.820 50 P CB 0.127 31.795 31.700 -0.053 0.000 0.778 51 D N -3.264 117.084 120.400 -0.086 0.000 2.340 51 D HA 0.007 4.648 4.640 0.002 0.000 0.217 51 D C 0.068 176.311 176.300 -0.094 0.000 1.081 51 D CA 0.183 54.141 54.000 -0.070 0.000 0.842 51 D CB -1.008 39.768 40.800 -0.039 0.000 0.934 51 D HN -0.027 nan 8.370 nan 0.000 0.511 52 T N 0.158 114.607 114.554 -0.174 0.000 2.913 52 T HA 0.286 4.637 4.350 0.002 0.000 0.297 52 T C 1.406 176.030 174.700 -0.128 0.000 1.029 52 T CA 0.438 62.397 62.100 -0.234 0.000 1.104 52 T CB 1.616 70.166 68.868 -0.530 0.000 0.964 52 T HN 0.288 nan 8.240 nan 0.000 0.532 53 T N -1.791 112.730 114.554 -0.054 0.000 2.969 53 T HA 0.149 4.501 4.350 0.002 0.000 0.250 53 T C 1.131 175.880 174.700 0.082 0.000 1.021 53 T CA -0.052 62.049 62.100 0.001 0.000 1.003 53 T CB -0.007 68.861 68.868 -0.001 0.000 1.040 53 T HN 0.687 nan 8.240 nan 0.000 0.492 54 T N 1.274 115.900 114.554 0.121 0.000 2.897 54 T HA 0.701 5.052 4.350 0.002 0.000 0.278 54 T C -0.298 174.460 174.700 0.098 0.000 0.981 54 T CA -0.276 61.973 62.100 0.249 0.000 0.973 54 T CB 1.593 70.704 68.868 0.404 0.000 1.092 54 T HN 0.712 nan 8.240 nan 0.000 0.543 55 S N -0.620 115.173 115.700 0.155 0.000 2.580 55 S HA 0.646 5.117 4.470 0.002 0.000 0.281 55 S C -1.685 172.905 174.600 -0.017 0.000 1.129 55 S CA -1.283 56.762 58.200 -0.257 0.000 0.862 55 S CB 0.282 63.293 63.200 -0.315 0.000 1.090 55 S HN 1.300 nan 8.310 nan 0.000 0.451 56 W N 0.016 121.179 121.300 -0.228 0.000 3.018 56 W HA 0.686 5.347 4.660 0.002 0.000 0.352 56 W C 0.529 176.837 176.519 -0.352 0.000 1.230 56 W CA -1.061 56.072 57.345 -0.354 0.000 1.162 56 W CB 0.110 29.405 29.460 -0.275 0.000 1.483 56 W HN 0.664 nan 8.180 nan 0.000 0.584 57 H N -0.310 118.793 119.070 0.055 0.000 2.384 57 H HA 0.201 4.758 4.556 0.002 0.000 0.300 57 H C -0.427 174.684 175.328 -0.361 0.000 1.057 57 H CA 0.997 56.886 56.048 -0.265 0.000 1.370 57 H CB 0.248 29.777 29.762 -0.387 0.000 1.417 57 H HN 0.119 nan 8.280 nan 0.000 0.527 58 F N 0.375 120.598 119.950 0.456 0.000 2.576 58 F HA 0.373 4.901 4.527 0.002 0.000 0.313 58 F C -0.026 176.099 175.800 0.543 0.000 1.078 58 F CA -0.710 57.502 58.000 0.354 0.000 0.921 58 F CB 2.279 41.433 39.000 0.257 0.000 1.232 58 F HN -0.317 nan 8.300 nan 0.000 0.459 59 T N 2.422 117.398 114.554 0.704 0.000 2.848 59 T HA 0.671 5.022 4.350 0.002 0.000 0.285 59 T C -1.078 173.872 174.700 0.418 0.000 0.995 59 T CA -0.603 61.857 62.100 0.600 0.000 0.970 59 T CB 1.681 71.005 68.868 0.760 0.000 0.976 59 T HN 0.288 nan 8.240 nan 0.000 0.441 60 V N 3.872 123.956 119.914 0.283 0.000 2.604 60 V HA 0.679 4.800 4.120 0.002 0.000 0.305 60 V C -0.607 175.588 176.094 0.167 0.000 1.043 60 V CA -0.923 61.508 62.300 0.218 0.000 0.888 60 V CB 1.992 33.913 31.823 0.165 0.000 0.995 60 V HN 1.052 nan 8.190 nan 0.000 0.429 61 D N 0.940 121.436 120.400 0.160 0.000 2.714 61 D HA 0.322 4.963 4.640 0.002 0.000 0.278 61 D C 0.389 176.743 176.300 0.090 0.000 1.102 61 D CA -0.362 53.716 54.000 0.130 0.000 1.108 61 D CB 0.731 41.624 40.800 0.155 0.000 1.444 61 D HN 0.507 nan 8.370 nan 0.000 0.568 62 D N -1.329 119.116 120.400 0.075 0.000 2.310 62 D HA -0.128 4.513 4.640 0.002 0.000 0.212 62 D C 1.368 177.693 176.300 0.042 0.000 0.965 62 D CA 1.023 55.051 54.000 0.046 0.000 0.879 62 D CB 0.198 41.027 40.800 0.047 0.000 0.921 62 D HN 0.371 nan 8.370 nan 0.000 0.510 63 K N 0.004 120.444 120.400 0.066 0.000 2.262 63 K HA 0.026 4.347 4.320 0.002 0.000 0.200 63 K C 0.601 177.236 176.600 0.058 0.000 1.058 63 K CA 0.474 56.795 56.287 0.057 0.000 0.974 63 K CB 0.393 32.937 32.500 0.074 0.000 0.910 63 K HN 0.367 nan 8.250 nan 0.000 0.484 64 E N -0.480 119.784 120.200 0.108 0.000 2.377 64 E HA 0.251 4.602 4.350 0.002 0.000 0.266 64 E C -1.209 175.502 176.600 0.185 0.000 1.111 64 E CA -0.864 55.601 56.400 0.109 0.000 0.889 64 E CB 0.928 30.693 29.700 0.107 0.000 1.644 64 E HN 0.041 nan 8.360 nan 0.000 0.464 65 I N 0.539 121.210 120.570 0.168 0.000 2.582 65 I HA 0.416 4.587 4.170 0.002 0.000 0.292 65 I C -1.487 174.762 176.117 0.220 0.000 1.066 65 I CA -0.924 60.524 61.300 0.246 0.000 1.053 65 I CB 1.774 39.891 38.000 0.194 0.000 1.241 65 I HN 0.417 nan 8.210 nan 0.000 0.421 66 Y N 3.717 124.141 120.300 0.206 0.000 2.364 66 Y HA 0.396 4.947 4.550 0.002 0.000 0.340 66 Y C -0.034 175.809 175.900 -0.095 0.000 0.975 66 Y CA -0.481 57.670 58.100 0.084 0.000 1.089 66 Y CB 1.920 40.437 38.460 0.095 0.000 1.192 66 Y HN 0.449 nan 8.280 nan 0.000 0.454 67 Q N 3.099 122.898 119.800 -0.002 0.000 2.314 67 Q HA 0.256 4.598 4.340 0.002 0.000 0.259 67 Q C -0.309 175.582 176.000 -0.182 0.000 0.951 67 Q CA -0.456 55.244 55.803 -0.173 0.000 0.909 67 Q CB 0.629 29.422 28.738 0.091 0.000 1.236 67 Q HN 0.844 nan 8.270 nan 0.000 0.444 68 H N 3.202 122.268 119.070 -0.007 0.000 2.648 68 H HA 0.222 4.780 4.556 0.002 0.000 0.265 68 H C -0.407 174.729 175.328 -0.319 0.000 0.961 68 H CA 0.115 56.117 56.048 -0.076 0.000 1.185 68 H CB 1.031 30.615 29.762 -0.296 0.000 1.449 68 H HN 0.306 nan 8.280 nan 0.000 0.523 69 L N 2.099 123.013 121.223 -0.516 0.000 2.472 69 L HA 0.367 4.708 4.340 0.002 0.000 0.260 69 L C -2.397 173.908 176.870 -0.941 0.000 0.963 69 L CA -2.328 52.013 54.840 -0.832 0.000 0.829 69 L CB 2.789 44.458 42.059 -0.650 0.000 1.348 69 L HN -0.161 nan 8.230 nan 0.000 0.408 70 P HA 0.128 nan 4.420 nan 0.000 0.269 70 P C 0.616 177.792 177.300 -0.207 0.000 1.215 70 P CA -0.166 62.603 63.100 -0.552 0.000 0.780 70 P CB 0.816 32.300 31.700 -0.361 0.000 0.898 71 L N 1.366 122.529 121.223 -0.101 0.000 2.610 71 L HA -0.066 4.275 4.340 0.002 0.000 0.232 71 L C 1.285 178.065 176.870 -0.150 0.000 1.149 71 L CA 0.746 55.492 54.840 -0.156 0.000 0.872 71 L CB -1.169 40.811 42.059 -0.131 0.000 0.992 71 L HN 0.458 nan 8.230 nan 0.000 0.447 72 N N -1.461 117.188 118.700 -0.086 0.000 2.214 72 N HA 0.088 4.829 4.740 0.002 0.000 0.214 72 N C -0.032 175.445 175.510 -0.055 0.000 1.132 72 N CA -0.153 52.862 53.050 -0.059 0.000 0.856 72 N CB 0.434 38.908 38.487 -0.022 0.000 1.020 72 N HN 0.281 nan 8.380 nan 0.000 0.509 73 E N -0.133 120.028 120.200 -0.065 0.000 2.359 73 E HA 0.292 4.643 4.350 0.002 0.000 0.266 73 E C -0.738 175.855 176.600 -0.012 0.000 0.920 73 E CA -1.027 55.327 56.400 -0.077 0.000 0.788 73 E CB 1.483 31.085 29.700 -0.163 0.000 1.279 73 E HN 0.315 nan 8.360 nan 0.000 0.438 74 N N -0.173 118.453 118.700 -0.124 0.000 2.530 74 N HA 0.577 5.319 4.740 0.002 0.000 0.283 74 N C -0.386 174.876 175.510 -0.414 0.000 1.238 74 N CA -0.541 52.418 53.050 -0.151 0.000 0.971 74 N CB 1.694 40.035 38.487 -0.244 0.000 1.195 74 N HN 0.476 nan 8.380 nan 0.000 0.583 75 G N -1.724 106.834 108.800 -0.403 0.000 2.766 75 G HA2 0.564 4.525 3.960 0.002 0.000 0.288 75 G HA3 0.564 4.525 3.960 0.002 0.000 0.288 75 G C -2.064 172.583 174.900 -0.421 0.000 1.408 75 G CA -1.035 43.771 45.100 -0.491 0.000 0.852 75 G HN 0.549 nan 8.290 nan 0.000 0.487 76 W N 0.694 122.053 121.300 0.099 0.000 2.336 76 W HA 0.546 5.207 4.660 0.002 0.000 0.315 76 W C 0.494 177.101 176.519 0.147 0.000 1.016 76 W CA -0.485 56.883 57.345 0.038 0.000 1.318 76 W CB 1.116 30.579 29.460 0.005 0.000 1.247 76 W HN 0.969 nan 8.180 nan 0.000 0.414 77 H N -0.612 118.601 119.070 0.238 0.000 3.420 77 H HA 0.272 4.829 4.556 0.002 0.000 0.226 77 H C 1.408 176.693 175.328 -0.073 0.000 0.994 77 H CA 0.274 56.360 56.048 0.063 0.000 1.031 77 H CB -0.277 29.487 29.762 0.003 0.000 1.190 77 H HN 0.261 nan 8.280 nan 0.000 0.686 78 A N 1.641 124.170 122.820 -0.487 0.000 2.238 78 A HA 0.435 4.756 4.320 0.002 0.000 0.208 78 A C 2.078 179.719 177.584 0.095 0.000 1.177 78 A CA 0.596 52.471 52.037 -0.269 0.000 0.804 78 A CB -1.152 17.585 19.000 -0.437 0.000 0.823 78 A HN 1.077 nan 8.150 nan 0.000 0.482 79 G N 1.083 109.935 108.800 0.088 0.000 2.379 79 G HA2 -0.279 3.682 3.960 0.002 0.000 0.297 79 G HA3 -0.279 3.682 3.960 0.002 0.000 0.297 79 G C 0.004 174.977 174.900 0.122 0.000 1.004 79 G CA 0.723 45.919 45.100 0.159 0.000 0.921 79 G HN 0.914 nan 8.290 nan 0.000 0.511 80 D N -1.085 119.353 120.400 0.063 0.000 2.804 80 D HA 0.432 5.073 4.640 0.002 0.000 0.308 80 D C 1.429 177.740 176.300 0.020 0.000 1.371 80 D CA 0.404 54.433 54.000 0.047 0.000 0.823 80 D CB -0.241 40.599 40.800 0.066 0.000 1.126 80 D HN 1.287 nan 8.370 nan 0.000 0.467 81 G N 2.385 111.198 108.800 0.022 0.000 2.685 81 G HA2 -0.422 3.539 3.960 0.002 0.000 0.329 81 G HA3 -0.422 3.539 3.960 0.002 0.000 0.329 81 G C 0.735 175.704 174.900 0.116 0.000 1.271 81 G CA 0.469 45.582 45.100 0.022 0.000 1.003 81 G HN 0.415 nan 8.290 nan 0.000 0.549 82 N N 2.912 121.659 118.700 0.079 0.000 2.313 82 N HA 0.239 4.980 4.740 0.002 0.000 0.207 82 N C 1.132 176.655 175.510 0.022 0.000 1.141 82 N CA 0.924 54.029 53.050 0.092 0.000 0.830 82 N CB -0.044 38.480 38.487 0.061 0.000 1.008 82 N HN 0.792 nan 8.380 nan 0.000 0.481 83 G N -0.515 108.274 108.800 -0.017 0.000 2.634 83 G HA2 0.068 4.029 3.960 0.002 0.000 0.255 83 G HA3 0.068 4.029 3.960 0.002 0.000 0.255 83 G C 0.916 175.689 174.900 -0.211 0.000 1.205 83 G CA -0.359 44.697 45.100 -0.074 0.000 0.884 83 G HN 0.085 nan 8.290 nan 0.000 0.549 84 S N 0.264 115.805 115.700 -0.265 0.000 2.440 84 S HA -0.136 4.335 4.470 0.002 0.000 0.238 84 S C 2.536 176.574 174.600 -0.937 0.000 1.010 84 S CA 1.351 59.315 58.200 -0.392 0.000 0.972 84 S CB -0.412 62.693 63.200 -0.159 0.000 0.774 84 S HN 0.846 nan 8.310 nan 0.000 0.501 85 G N 2.530 110.325 108.800 -1.675 0.000 2.480 85 G HA2 -0.256 3.705 3.960 0.002 0.000 0.216 85 G HA3 -0.256 3.705 3.960 0.002 0.000 0.216 85 G C 1.400 175.804 174.900 -0.827 0.000 1.200 85 G CA 0.887 44.760 45.100 -2.045 0.000 0.782 85 G HN 0.457 nan 8.290 nan 0.000 0.554 86 N N -0.007 118.375 118.700 -0.529 0.000 2.290 86 N HA -0.008 4.733 4.740 0.002 0.000 0.179 86 N C 2.211 177.621 175.510 -0.167 0.000 1.016 86 N CA 0.454 53.321 53.050 -0.304 0.000 0.871 86 N CB -0.074 38.412 38.487 -0.002 0.000 0.987 86 N HN 0.109 nan 8.380 nan 0.000 0.431 87 R N 0.319 120.738 120.500 -0.135 0.000 2.276 87 R HA 0.254 4.595 4.340 0.002 0.000 0.196 87 R C 0.523 176.805 176.300 -0.030 0.000 0.961 87 R CA 0.098 56.164 56.100 -0.057 0.000 1.024 87 R CB 0.102 30.394 30.300 -0.013 0.000 0.940 87 R HN 0.069 nan 8.270 nan 0.000 0.480 88 A N 0.504 123.302 122.820 -0.037 0.000 2.573 88 A HA 0.279 4.601 4.320 0.002 0.000 0.269 88 A C -0.142 177.527 177.584 0.141 0.000 0.901 88 A CA -0.195 51.879 52.037 0.063 0.000 1.066 88 A CB 0.211 19.299 19.000 0.146 0.000 1.221 88 A HN 0.118 nan 8.150 nan 0.000 0.483 89 S N -0.388 115.370 115.700 0.097 0.000 2.556 89 S HA 0.746 5.217 4.470 0.002 0.000 0.271 89 S C -0.861 173.817 174.600 0.129 0.000 1.135 89 S CA -0.603 57.710 58.200 0.187 0.000 0.858 89 S CB 1.073 64.453 63.200 0.299 0.000 1.114 89 S HN 0.271 nan 8.310 nan 0.000 0.468 90 I N 2.571 123.177 120.570 0.060 0.000 2.337 90 I HA 0.390 4.561 4.170 0.002 0.000 0.291 90 I C 1.046 177.285 176.117 0.202 0.000 1.046 90 I CA -0.360 60.883 61.300 -0.094 0.000 1.324 90 I CB 0.814 38.776 38.000 -0.064 0.000 1.409 90 I HN 0.890 nan 8.210 nan 0.000 0.494 91 G N 7.785 116.772 108.800 0.310 0.000 2.339 91 G HA2 0.628 4.589 3.960 0.002 0.000 0.287 91 G HA3 0.628 4.589 3.960 0.002 0.000 0.287 91 G C -0.509 174.590 174.900 0.331 0.000 1.163 91 G CA -0.359 44.782 45.100 0.068 0.000 0.872 91 G HN 0.529 nan 8.290 nan 0.000 0.464 92 I N 1.704 122.485 120.570 0.350 0.000 2.465 92 I HA 0.330 4.501 4.170 0.002 0.000 0.291 92 I C -0.508 175.734 176.117 0.208 0.000 1.014 92 I CA -0.734 60.782 61.300 0.361 0.000 1.093 92 I CB 2.380 40.580 38.000 0.333 0.000 1.267 92 I HN 0.291 nan 8.210 nan 0.000 0.431 93 E N 6.631 126.884 120.200 0.089 0.000 2.171 93 E HA 0.547 4.898 4.350 0.002 0.000 0.271 93 E C -0.952 175.670 176.600 0.037 0.000 0.916 93 E CA -0.665 55.666 56.400 -0.115 0.000 0.774 93 E CB 3.057 32.406 29.700 -0.586 0.000 1.128 93 E HN 0.457 nan 8.360 nan 0.000 0.403 94 I N 2.697 123.296 120.570 0.048 0.000 2.330 94 I HA 0.220 4.391 4.170 0.002 0.000 0.289 94 I C 0.177 176.372 176.117 0.130 0.000 1.001 94 I CA -0.743 60.616 61.300 0.099 0.000 1.193 94 I CB 1.058 39.116 38.000 0.097 0.000 1.345 94 I HN 0.350 nan 8.210 nan 0.000 0.461 95 C N 4.751 124.123 119.300 0.119 0.000 2.676 95 C HA 0.070 4.531 4.460 0.002 0.000 0.416 95 C C 1.265 176.404 174.990 0.249 0.000 1.299 95 C CA -0.247 58.854 59.018 0.139 0.000 2.048 95 C CB -0.382 27.451 27.740 0.156 0.000 2.713 95 C HN 0.751 nan 8.230 nan 0.000 0.624 96 E N 0.882 121.188 120.200 0.178 0.000 2.995 96 E HA 0.044 4.396 4.350 0.002 0.000 0.203 96 E C -0.428 176.230 176.600 0.096 0.000 0.980 96 E CA -0.203 56.278 56.400 0.135 0.000 1.172 96 E CB 0.018 29.718 29.700 -0.001 0.000 1.088 96 E HN 0.729 nan 8.360 nan 0.000 0.463 97 N N 0.814 119.587 118.700 0.122 0.000 2.452 97 N HA -0.011 4.730 4.740 0.002 0.000 0.266 97 N C 0.894 176.449 175.510 0.075 0.000 1.209 97 N CA 0.262 53.366 53.050 0.090 0.000 0.929 97 N CB 1.465 40.011 38.487 0.098 0.000 1.063 97 N HN 0.027 nan 8.380 nan 0.000 0.472 98 A N 2.183 125.032 122.820 0.048 0.000 2.139 98 A HA -0.235 4.086 4.320 0.002 0.000 0.221 98 A C 1.375 178.986 177.584 0.046 0.000 1.159 98 A CA 1.571 53.631 52.037 0.039 0.000 0.662 98 A CB -0.431 18.582 19.000 0.023 0.000 0.796 98 A HN 0.871 nan 8.150 nan 0.000 0.463 99 D N -1.285 119.145 120.400 0.050 0.000 2.328 99 D HA 0.205 4.846 4.640 0.002 0.000 0.221 99 D C 0.772 177.107 176.300 0.059 0.000 1.072 99 D CA 0.740 54.768 54.000 0.048 0.000 0.850 99 D CB -0.010 40.815 40.800 0.041 0.000 0.922 99 D HN 0.308 nan 8.370 nan 0.000 0.516 100 G N -0.081 108.765 108.800 0.075 0.000 3.016 100 G HA2 0.369 4.330 3.960 0.002 0.000 0.270 100 G HA3 0.369 4.330 3.960 0.002 0.000 0.270 100 G C -1.557 173.402 174.900 0.098 0.000 1.352 100 G CA -0.587 44.564 45.100 0.086 0.000 1.060 100 G HN 0.035 nan 8.290 nan 0.000 0.538 101 D N -1.123 119.337 120.400 0.100 0.000 2.453 101 D HA 0.315 4.956 4.640 0.002 0.000 0.238 101 D C 0.524 176.906 176.300 0.136 0.000 1.088 101 D CA -0.813 53.253 54.000 0.110 0.000 0.854 101 D CB 1.027 41.868 40.800 0.069 0.000 1.076 101 D HN 0.048 nan 8.370 nan 0.000 0.533 102 F N 4.093 124.066 119.950 0.038 0.000 2.126 102 F HA -0.098 4.430 4.527 0.002 0.000 0.299 102 F C 2.005 177.833 175.800 0.047 0.000 1.096 102 F CA 1.811 59.835 58.000 0.040 0.000 1.255 102 F CB -0.117 38.900 39.000 0.029 0.000 0.997 102 F HN 0.494 nan 8.300 nan 0.000 0.479 103 A N -0.271 122.576 122.820 0.045 0.000 1.933 103 A HA -0.249 4.072 4.320 0.002 0.000 0.218 103 A C 2.294 179.834 177.584 -0.073 0.000 1.175 103 A CA 1.938 53.959 52.037 -0.026 0.000 0.628 103 A CB -0.772 18.261 19.000 0.055 0.000 0.814 103 A HN 0.450 nan 8.150 nan 0.000 0.444 104 K N -0.600 119.779 120.400 -0.035 0.000 2.155 104 K HA 0.070 4.391 4.320 0.002 0.000 0.203 104 K C 2.118 178.687 176.600 -0.052 0.000 1.052 104 K CA 0.918 57.188 56.287 -0.029 0.000 0.948 104 K CB -0.255 32.245 32.500 -0.000 0.000 0.728 104 K HN 0.371 nan 8.250 nan 0.000 0.448 105 A N 0.414 123.178 122.820 -0.092 0.000 1.902 105 A HA -0.127 4.195 4.320 0.002 0.000 0.217 105 A C 2.110 179.606 177.584 -0.147 0.000 1.181 105 A CA 2.082 54.062 52.037 -0.095 0.000 0.623 105 A CB -0.965 17.976 19.000 -0.097 0.000 0.818 105 A HN 0.371 nan 8.150 nan 0.000 0.443 106 T N 0.479 114.847 114.554 -0.311 0.000 2.708 106 T HA -0.048 4.303 4.350 0.002 0.000 0.266 106 T C 2.233 176.934 174.700 0.001 0.000 1.037 106 T CA 1.647 63.627 62.100 -0.201 0.000 1.146 106 T CB -0.515 68.176 68.868 -0.296 0.000 0.865 106 T HN 0.602 nan 8.240 nan 0.000 0.435 107 A N 2.538 125.346 122.820 -0.019 0.000 1.908 107 A HA -0.196 4.126 4.320 0.002 0.000 0.218 107 A C 2.271 179.893 177.584 0.063 0.000 1.181 107 A CA 1.656 53.705 52.037 0.020 0.000 0.627 107 A CB -0.695 18.305 19.000 -0.001 0.000 0.818 107 A HN 0.392 nan 8.150 nan 0.000 0.445 108 N N 0.417 119.146 118.700 0.048 0.000 2.120 108 N HA -0.115 4.627 4.740 0.002 0.000 0.188 108 N C 1.875 177.494 175.510 0.182 0.000 1.024 108 N CA 1.607 54.716 53.050 0.099 0.000 0.852 108 N CB -0.616 37.906 38.487 0.058 0.000 1.003 108 N HN 0.485 nan 8.380 nan 0.000 0.424 109 A N 1.187 124.085 122.820 0.131 0.000 1.902 109 A HA -0.164 4.157 4.320 0.002 0.000 0.217 109 A C 2.154 179.819 177.584 0.136 0.000 1.181 109 A CA 1.266 53.392 52.037 0.149 0.000 0.623 109 A CB -0.578 18.520 19.000 0.164 0.000 0.818 109 A HN 0.344 nan 8.150 nan 0.000 0.443 110 Q N -2.058 117.812 119.800 0.116 0.000 2.124 110 Q HA -0.235 4.106 4.340 0.002 0.000 0.202 110 Q C 1.895 177.895 176.000 0.001 0.000 0.977 110 Q CA 1.672 57.461 55.803 -0.022 0.000 0.850 110 Q CB -0.277 28.411 28.738 -0.084 0.000 0.901 110 Q HN 0.907 nan 8.270 nan 0.000 0.429 111 W N 1.110 122.365 121.300 -0.076 0.000 2.355 111 W HA -0.207 4.455 4.660 0.003 0.000 0.309 111 W C 1.772 178.238 176.519 -0.090 0.000 1.206 111 W CA 1.064 58.362 57.345 -0.079 0.000 1.284 111 W CB -0.355 29.066 29.460 -0.066 0.000 1.145 111 W HN 0.150 nan 8.180 nan 0.000 0.502 112 L N 1.099 122.256 121.223 -0.110 0.000 2.012 112 L HA -0.175 4.166 4.340 0.002 0.000 0.210 112 L C 2.300 178.925 176.870 -0.409 0.000 1.073 112 L CA 2.090 56.679 54.840 -0.417 0.000 0.748 112 L CB -1.057 40.889 42.059 -0.190 0.000 0.891 112 L HN 0.142 nan 8.230 nan 0.000 0.431 113 I N -0.532 119.910 120.570 -0.214 0.000 2.226 113 I HA -0.319 3.852 4.170 0.002 0.000 0.245 113 I C 2.576 178.568 176.117 -0.208 0.000 1.100 113 I CA 1.581 62.793 61.300 -0.146 0.000 1.374 113 I CB -0.434 37.525 38.000 -0.069 0.000 1.057 113 I HN 0.353 nan 8.210 nan 0.000 0.413 114 K N 0.726 120.961 120.400 -0.275 0.000 2.026 114 K HA -0.184 4.137 4.320 0.002 0.000 0.208 114 K C 2.038 178.443 176.600 -0.326 0.000 1.048 114 K CA 2.040 58.164 56.287 -0.272 0.000 0.929 114 K CB -0.100 32.243 32.500 -0.262 0.000 0.713 114 K HN 0.202 nan 8.250 nan 0.000 0.439 115 T N 1.681 115.917 114.554 -0.530 0.000 2.821 115 T HA -0.099 4.252 4.350 0.002 0.000 0.267 115 T C 1.657 176.164 174.700 -0.320 0.000 1.046 115 T CA 0.839 62.632 62.100 -0.512 0.000 1.139 115 T CB -0.075 68.276 68.868 -0.861 0.000 0.871 115 T HN 0.061 nan 8.240 nan 0.000 0.454 116 L N 0.739 121.803 121.223 -0.264 0.000 2.093 116 L HA 0.114 4.456 4.340 0.002 0.000 0.208 116 L C 2.365 179.230 176.870 -0.009 0.000 1.085 116 L CA 1.568 56.373 54.840 -0.059 0.000 0.755 116 L CB -0.823 41.230 42.059 -0.010 0.000 0.904 116 L HN 0.312 nan 8.230 nan 0.000 0.435 117 M N -1.721 117.836 119.600 -0.072 0.000 2.159 117 M HA -0.175 4.306 4.480 0.002 0.000 0.263 117 M C 2.220 178.472 176.300 -0.080 0.000 1.063 117 M CA 1.748 57.016 55.300 -0.052 0.000 1.110 117 M CB -0.421 32.134 32.600 -0.076 0.000 1.374 117 M HN 0.282 nan 8.290 nan 0.000 0.411 118 A N -0.003 122.740 122.820 -0.128 0.000 1.968 118 A HA -0.111 4.211 4.320 0.002 0.000 0.217 118 A C 1.890 179.373 177.584 -0.168 0.000 1.169 118 A CA 1.304 53.262 52.037 -0.132 0.000 0.638 118 A CB -0.465 18.452 19.000 -0.139 0.000 0.812 118 A HN 0.510 nan 8.150 nan 0.000 0.446 119 E N -1.083 118.963 120.200 -0.258 0.000 2.299 119 E HA -0.052 4.299 4.350 0.002 0.000 0.193 119 E C 0.284 176.502 176.600 -0.636 0.000 0.998 119 E CA 0.637 56.768 56.400 -0.448 0.000 0.851 119 E CB 0.008 29.364 29.700 -0.572 0.000 0.795 119 E HN 0.716 nan 8.360 nan 0.000 0.492 120 H N -0.088 118.958 119.070 -0.040 0.000 2.649 120 H HA 0.197 4.755 4.556 0.002 0.000 0.258 120 H C -0.595 174.709 175.328 -0.040 0.000 1.165 120 H CA -0.378 55.651 56.048 -0.032 0.000 1.006 120 H CB -0.013 29.734 29.762 -0.024 0.000 1.743 120 H HN 0.069 nan 8.280 nan 0.000 0.609 121 N N 1.495 120.195 118.700 0.001 0.000 2.678 121 N HA -0.192 4.549 4.740 0.002 0.000 0.268 121 N C -0.858 174.646 175.510 -0.009 0.000 1.010 121 N CA 0.424 53.465 53.050 -0.014 0.000 0.784 121 N CB -1.116 37.361 38.487 -0.017 0.000 0.905 121 N HN 0.463 nan 8.380 nan 0.000 0.552 122 I N 0.190 120.757 120.570 -0.006 0.000 2.362 122 I HA 0.205 4.376 4.170 0.002 0.000 0.289 122 I C 0.733 176.830 176.117 -0.032 0.000 0.994 122 I CA -0.920 60.367 61.300 -0.021 0.000 1.158 122 I CB 1.396 39.403 38.000 0.011 0.000 1.315 122 I HN 0.310 nan 8.210 nan 0.000 0.451 123 S N 5.485 121.158 115.700 -0.045 0.000 2.584 123 S HA 0.079 4.551 4.470 0.002 0.000 0.270 123 S C 0.972 175.555 174.600 -0.028 0.000 1.346 123 S CA -0.606 57.570 58.200 -0.039 0.000 1.018 123 S CB 1.211 64.388 63.200 -0.038 0.000 0.899 123 S HN 0.623 nan 8.310 nan 0.000 0.542 124 L N 2.412 123.613 121.223 -0.037 0.000 2.079 124 L HA 0.002 4.343 4.340 0.002 0.000 0.210 124 L C 2.567 179.432 176.870 -0.010 0.000 1.081 124 L CA 2.378 57.194 54.840 -0.042 0.000 0.752 124 L CB -1.577 40.441 42.059 -0.067 0.000 0.896 124 L HN 0.955 nan 8.230 nan 0.000 0.433 125 A N -0.721 122.095 122.820 -0.006 0.000 2.019 125 A HA -0.179 4.143 4.320 0.002 0.000 0.219 125 A C 1.762 179.365 177.584 0.032 0.000 1.164 125 A CA 1.691 53.734 52.037 0.010 0.000 0.644 125 A CB -0.700 18.303 19.000 0.005 0.000 0.805 125 A HN 0.607 nan 8.150 nan 0.000 0.449 126 N N -0.328 118.399 118.700 0.046 0.000 2.370 126 N HA 0.112 4.853 4.740 0.002 0.000 0.198 126 N C -0.479 175.165 175.510 0.223 0.000 1.156 126 N CA 0.205 53.338 53.050 0.140 0.000 0.839 126 N CB 0.412 38.864 38.487 -0.058 0.000 0.989 126 N HN 0.176 nan 8.380 nan 0.000 0.468 127 V N 2.115 122.124 119.914 0.159 0.000 2.320 127 V HA 0.257 4.378 4.120 0.002 0.000 0.265 127 V C 0.287 176.572 176.094 0.318 0.000 1.048 127 V CA -0.646 61.790 62.300 0.227 0.000 0.865 127 V CB 0.739 32.647 31.823 0.141 0.000 1.043 127 V HN -0.017 nan 8.190 nan 0.000 0.474 128 V N 4.511 124.591 119.914 0.276 0.000 3.113 128 V HA 0.834 4.955 4.120 0.002 0.000 0.316 128 V C -2.669 173.448 176.094 0.039 0.000 1.125 128 V CA -2.472 59.871 62.300 0.072 0.000 1.026 128 V CB 2.518 34.069 31.823 -0.455 0.000 1.080 128 V HN 0.563 nan 8.190 nan 0.000 0.444 129 P HA 0.294 nan 4.420 nan 0.000 0.283 129 P C 0.419 177.604 177.300 -0.191 0.000 1.278 129 P CA -0.220 62.561 63.100 -0.533 0.000 0.834 129 P CB 1.182 32.178 31.700 -1.174 0.000 1.150 130 H N 0.746 119.664 119.070 -0.253 0.000 2.387 130 H HA -0.135 4.422 4.556 0.002 0.000 0.299 130 H C 1.902 177.213 175.328 -0.030 0.000 1.099 130 H CA 1.410 57.416 56.048 -0.071 0.000 1.315 130 H CB 0.254 29.953 29.762 -0.106 0.000 1.380 130 H HN 0.301 nan 8.280 nan 0.000 0.513 131 K N -0.000 120.312 120.400 -0.147 0.000 2.286 131 K HA -0.244 4.078 4.320 0.002 0.000 0.203 131 K C 1.883 178.377 176.600 -0.177 0.000 1.045 131 K CA 1.396 57.554 56.287 -0.215 0.000 0.935 131 K CB -0.240 32.114 32.500 -0.243 0.000 0.737 131 K HN 0.387 nan 8.250 nan 0.000 0.460 132 Y N -0.553 119.512 120.300 -0.392 0.000 2.274 132 Y HA -0.219 4.332 4.550 0.002 0.000 0.290 132 Y C 1.085 176.688 175.900 -0.495 0.000 1.145 132 Y CA 1.671 59.443 58.100 -0.547 0.000 1.203 132 Y CB -0.117 37.835 38.460 -0.847 0.000 0.984 132 Y HN 0.143 nan 8.280 nan 0.000 0.533 133 W N -1.258 120.005 121.300 -0.062 0.000 2.630 133 W HA 0.078 4.739 4.660 0.001 0.000 0.275 133 W C 2.600 179.073 176.519 -0.078 0.000 1.192 133 W CA 0.951 58.227 57.345 -0.115 0.000 1.410 133 W CB -0.707 28.766 29.460 0.022 0.000 1.075 133 W HN 0.061 nan 8.180 nan 0.000 0.581 134 S N -0.875 114.947 115.700 0.204 0.000 2.512 134 S HA 0.424 4.895 4.470 0.002 0.000 0.216 134 S C 1.617 176.189 174.600 -0.047 0.000 1.006 134 S CA 0.432 58.682 58.200 0.083 0.000 0.915 134 S CB 0.197 63.489 63.200 0.153 0.000 0.824 134 S HN 0.532 nan 8.310 nan 0.000 0.497 135 G N 1.691 110.426 108.800 -0.109 0.000 2.143 135 G HA2 -0.300 3.662 3.960 0.002 0.000 0.249 135 G HA3 -0.300 3.662 3.960 0.002 0.000 0.249 135 G C -0.083 174.724 174.900 -0.155 0.000 0.981 135 G CA 0.426 45.447 45.100 -0.131 0.000 0.665 135 G HN 0.783 nan 8.290 nan 0.000 0.528 136 K N 0.584 120.842 120.400 -0.237 0.000 2.185 136 K HA 0.346 4.667 4.320 0.002 0.000 0.271 136 K C 0.128 176.590 176.600 -0.231 0.000 1.013 136 K CA -0.571 55.568 56.287 -0.246 0.000 0.943 136 K CB 0.337 32.622 32.500 -0.358 0.000 0.998 136 K HN -0.024 nan 8.250 nan 0.000 0.468 137 E N 2.851 122.961 120.200 -0.149 0.000 1.858 137 E HA 0.023 4.375 4.350 0.002 0.000 0.278 137 E C -0.956 175.582 176.600 -0.104 0.000 1.172 137 E CA 0.146 56.475 56.400 -0.117 0.000 1.127 137 E CB -0.438 29.216 29.700 -0.078 0.000 1.084 137 E HN 0.431 nan 8.360 nan 0.000 0.455 138 C N 3.900 123.121 119.300 -0.132 0.000 2.701 138 C HA 0.415 4.877 4.460 0.002 0.000 0.336 138 C C -2.717 172.218 174.990 -0.092 0.000 1.123 138 C CA -1.939 57.048 59.018 -0.052 0.000 1.326 138 C CB 1.871 29.647 27.740 0.060 0.000 1.833 138 C HN 0.326 nan 8.230 nan 0.000 0.473 139 P HA 0.207 nan 4.420 nan 0.000 0.276 139 P C 0.466 177.764 177.300 -0.004 0.000 1.264 139 P CA 0.061 63.169 63.100 0.013 0.000 0.769 139 P CB 0.566 32.299 31.700 0.055 0.000 0.840 140 R N 4.365 124.853 120.500 -0.019 0.000 2.096 140 R HA -0.154 4.187 4.340 0.002 0.000 0.240 140 R C 1.200 177.475 176.300 -0.042 0.000 1.139 140 R CA 1.456 57.532 56.100 -0.041 0.000 0.952 140 R CB -0.820 29.445 30.300 -0.058 0.000 0.854 140 R HN 0.286 nan 8.270 nan 0.000 0.436 141 K N -0.098 120.254 120.400 -0.079 0.000 2.487 141 K HA 0.051 4.372 4.320 0.002 0.000 0.192 141 K C 1.135 177.774 176.600 0.064 0.000 1.027 141 K CA 0.279 56.504 56.287 -0.103 0.000 1.054 141 K CB 0.255 32.483 32.500 -0.454 0.000 0.824 141 K HN 0.101 nan 8.250 nan 0.000 0.510 142 L N -0.153 121.134 121.223 0.107 0.000 2.609 142 L HA 0.136 4.477 4.340 0.002 0.000 0.230 142 L C 1.527 178.552 176.870 0.257 0.000 1.064 142 L CA 0.695 55.630 54.840 0.159 0.000 0.873 142 L CB 0.046 42.135 42.059 0.050 0.000 1.139 142 L HN 0.058 nan 8.230 nan 0.000 0.490 143 L N -0.395 120.930 121.223 0.169 0.000 1.990 143 L HA -0.307 4.034 4.340 0.002 0.000 0.213 143 L C 2.026 179.002 176.870 0.178 0.000 1.072 143 L CA 1.943 56.870 54.840 0.145 0.000 0.755 143 L CB -0.495 41.560 42.059 -0.007 0.000 0.889 143 L HN 0.273 nan 8.230 nan 0.000 0.432 144 D N -0.372 120.095 120.400 0.112 0.000 2.170 144 D HA -0.199 4.442 4.640 0.002 0.000 0.193 144 D C 1.249 177.628 176.300 0.131 0.000 1.004 144 D CA 1.329 55.388 54.000 0.097 0.000 0.860 144 D CB 0.204 41.042 40.800 0.065 0.000 0.931 144 D HN -0.001 nan 8.370 nan 0.000 0.448 145 K N -0.333 120.166 120.400 0.165 0.000 2.861 145 K HA 0.022 4.344 4.320 0.002 0.000 0.210 145 K C 0.678 177.405 176.600 0.212 0.000 1.112 145 K CA -0.415 55.967 56.287 0.158 0.000 1.076 145 K CB -0.278 32.295 32.500 0.122 0.000 0.853 145 K HN 0.371 nan 8.250 nan 0.000 0.463 146 W N 2.114 123.469 121.300 0.092 0.000 2.304 146 W HA -0.292 4.369 4.660 0.002 0.000 0.315 146 W C 0.191 176.808 176.519 0.163 0.000 1.233 146 W CA 2.203 59.631 57.345 0.138 0.000 1.261 146 W CB 0.196 29.706 29.460 0.082 0.000 1.150 146 W HN 0.224 nan 8.180 nan 0.000 0.494 147 D N -0.328 120.104 120.400 0.052 0.000 2.149 147 D HA -0.218 4.423 4.640 0.002 0.000 0.198 147 D C 2.359 178.588 176.300 -0.118 0.000 0.990 147 D CA 2.112 56.074 54.000 -0.063 0.000 0.839 147 D CB -0.726 40.096 40.800 0.037 0.000 0.948 147 D HN -0.024 nan 8.370 nan 0.000 0.460 148 S N -1.051 114.626 115.700 -0.039 0.000 2.402 148 S HA -0.133 4.338 4.470 0.002 0.000 0.229 148 S C 1.652 176.204 174.600 -0.079 0.000 1.021 148 S CA 0.382 58.559 58.200 -0.039 0.000 0.974 148 S CB -0.371 62.841 63.200 0.021 0.000 0.800 148 S HN 0.291 nan 8.310 nan 0.000 0.484 149 F N 2.237 122.043 119.950 -0.240 0.000 2.102 149 F HA 0.043 4.571 4.527 0.002 0.000 0.298 149 F C 1.981 177.551 175.800 -0.383 0.000 1.105 149 F CA 1.623 59.442 58.000 -0.302 0.000 1.239 149 F CB -0.401 38.369 39.000 -0.384 0.000 0.991 149 F HN 0.119 nan 8.300 nan 0.000 0.474 150 K N 0.215 120.164 120.400 -0.751 0.000 2.097 150 K HA -0.018 4.304 4.320 0.002 0.000 0.205 150 K C 2.278 178.608 176.600 -0.450 0.000 1.050 150 K CA 1.002 56.858 56.287 -0.718 0.000 0.938 150 K CB -0.535 31.634 32.500 -0.553 0.000 0.718 150 K HN 0.323 nan 8.250 nan 0.000 0.442 151 A N 1.195 123.827 122.820 -0.313 0.000 2.024 151 A HA -0.103 4.218 4.320 0.002 0.000 0.220 151 A C 2.201 179.665 177.584 -0.201 0.000 1.164 151 A CA 1.835 53.751 52.037 -0.203 0.000 0.643 151 A CB -0.769 18.151 19.000 -0.134 0.000 0.806 151 A HN 0.431 nan 8.150 nan 0.000 0.451 152 G N -0.866 107.778 108.800 -0.259 0.000 2.880 152 G HA2 0.152 4.113 3.960 0.002 0.000 0.209 152 G HA3 0.152 4.113 3.960 0.002 0.000 0.209 152 G C 1.306 176.057 174.900 -0.249 0.000 1.157 152 G CA 0.496 45.468 45.100 -0.214 0.000 0.779 152 G HN 0.466 nan 8.290 nan 0.000 0.539 153 I N 1.022 121.382 120.570 -0.350 0.000 2.142 153 I HA 0.077 4.248 4.170 0.002 0.000 0.240 153 I C 1.945 177.949 176.117 -0.189 0.000 1.078 153 I CA 1.001 62.116 61.300 -0.309 0.000 1.343 153 I CB -0.677 37.100 38.000 -0.370 0.000 1.046 153 I HN 0.332 nan 8.210 nan 0.000 0.405 154 G N 0.000 108.700 108.800 -0.167 0.000 5.446 154 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 154 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 154 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925