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 2f99_1_B DATA FIRST_RESID 1 DATA SEQUENCE RSEQIAAVRR MVEAYNTGKT DDVADYIHPE YMNPGTLEFT SLRGPELFAI DATA SEQUENCE NVAWVKKTFS EEARLEEVGI EERADWVRAR LVLYGRHVGE MVGMAPTGRL DATA SEQUENCE FSGEQIHLLH FVDGKIHHHR DWPDYQGTYR QLGEPWPETE H 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.273 176.300 -0.045 0.000 0.893 1 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 1 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 2 S N 2.615 118.282 115.700 -0.055 0.000 2.422 2 S HA 0.175 4.644 4.470 -0.001 0.000 0.298 2 S C 0.748 175.287 174.600 -0.102 0.000 1.118 2 S CA -0.641 57.508 58.200 -0.084 0.000 1.083 2 S CB 1.394 64.541 63.200 -0.087 0.000 0.971 2 S HN 0.669 nan 8.310 nan 0.000 0.478 3 E N 3.889 124.018 120.200 -0.119 0.000 2.110 3 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 3 E C 1.773 178.261 176.600 -0.187 0.000 0.988 3 E CA 1.408 57.737 56.400 -0.118 0.000 0.804 3 E CB -0.103 29.538 29.700 -0.100 0.000 0.745 3 E HN 0.796 nan 8.360 nan 0.000 0.458 4 Q N 0.069 119.648 119.800 -0.368 0.000 2.050 4 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 4 Q C 2.428 178.284 176.000 -0.241 0.000 0.980 4 Q CA 1.068 56.442 55.803 -0.715 0.000 0.840 4 Q CB -0.131 27.981 28.738 -1.042 0.000 0.898 4 Q HN 0.296 nan 8.270 nan 0.000 0.424 5 I N 0.578 121.058 120.570 -0.149 0.000 2.315 5 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 5 I C 2.421 178.514 176.117 -0.041 0.000 1.117 5 I CA 0.789 62.059 61.300 -0.050 0.000 1.404 5 I CB -0.388 37.588 38.000 -0.040 0.000 1.071 5 I HN 0.161 nan 8.210 nan 0.000 0.419 6 A N 0.888 123.672 122.820 -0.060 0.000 1.908 6 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 6 A C 2.554 180.087 177.584 -0.085 0.000 1.181 6 A CA 2.020 54.020 52.037 -0.061 0.000 0.627 6 A CB -0.847 18.120 19.000 -0.054 0.000 0.818 6 A HN 0.436 nan 8.150 nan 0.000 0.445 7 A N -0.653 122.143 122.820 -0.039 0.000 1.902 7 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 7 A C 2.228 179.704 177.584 -0.180 0.000 1.181 7 A CA 1.803 53.805 52.037 -0.059 0.000 0.623 7 A CB -0.941 18.209 19.000 0.249 0.000 0.818 7 A HN 0.418 nan 8.150 nan 0.000 0.443 8 V N -0.075 119.836 119.914 -0.005 0.000 2.343 8 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 8 V C 2.594 178.617 176.094 -0.117 0.000 1.051 8 V CA 2.218 64.486 62.300 -0.054 0.000 1.036 8 V CB -0.833 31.021 31.823 0.052 0.000 0.654 8 V HN 0.520 nan 8.190 nan 0.000 0.451 9 R N -0.308 120.132 120.500 -0.101 0.000 2.120 9 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 9 R C 2.530 178.742 176.300 -0.145 0.000 1.123 9 R CA 1.314 57.359 56.100 -0.091 0.000 0.975 9 R CB -0.289 29.973 30.300 -0.064 0.000 0.866 9 R HN 0.510 nan 8.270 nan 0.000 0.446 10 R N 0.162 120.483 120.500 -0.298 0.000 2.075 10 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 10 R C 2.346 178.390 176.300 -0.427 0.000 1.126 10 R CA 1.472 57.310 56.100 -0.438 0.000 0.963 10 R CB -0.319 29.508 30.300 -0.788 0.000 0.858 10 R HN 0.247 nan 8.270 nan 0.000 0.435 11 M N 0.829 120.116 119.600 -0.522 0.000 2.080 11 M HA -0.190 4.289 4.480 -0.001 0.000 0.260 11 M C 1.966 178.402 176.300 0.226 0.000 1.068 11 M CA 1.765 56.989 55.300 -0.126 0.000 1.109 11 M CB -0.001 32.472 32.600 -0.212 0.000 1.342 11 M HN 0.004 nan 8.290 nan 0.000 0.405 12 V N 0.684 120.690 119.914 0.152 0.000 2.343 12 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 12 V C 2.264 178.492 176.094 0.224 0.000 1.051 12 V CA 2.327 64.777 62.300 0.249 0.000 1.036 12 V CB -0.979 30.892 31.823 0.080 0.000 0.654 12 V HN 0.569 nan 8.190 nan 0.000 0.451 13 E N 0.796 121.056 120.200 0.101 0.000 2.118 13 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 13 E C 2.086 178.752 176.600 0.110 0.000 0.992 13 E CA 1.617 58.065 56.400 0.080 0.000 0.804 13 E CB -0.441 29.272 29.700 0.022 0.000 0.741 13 E HN 0.537 nan 8.360 nan 0.000 0.458 14 A N -0.473 122.428 122.820 0.135 0.000 1.902 14 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 14 A C 2.032 179.632 177.584 0.026 0.000 1.181 14 A CA 1.546 53.643 52.037 0.099 0.000 0.623 14 A CB -1.006 18.123 19.000 0.214 0.000 0.818 14 A HN 0.475 nan 8.150 nan 0.000 0.443 15 Y N 0.518 120.903 120.300 0.140 0.000 2.224 15 Y HA -0.208 4.341 4.550 -0.002 0.000 0.289 15 Y C 2.641 178.590 175.900 0.082 0.000 1.146 15 Y CA 1.489 59.651 58.100 0.104 0.000 1.182 15 Y CB -0.206 38.345 38.460 0.152 0.000 0.983 15 Y HN 0.334 nan 8.280 nan 0.000 0.524 16 N N -0.668 118.167 118.700 0.225 0.000 2.135 16 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 16 N C 1.984 177.546 175.510 0.086 0.000 1.027 16 N CA 2.160 55.290 53.050 0.133 0.000 0.849 16 N CB -0.621 37.923 38.487 0.096 0.000 1.002 16 N HN 0.443 nan 8.380 nan 0.000 0.425 17 T N -3.052 111.545 114.554 0.071 0.000 3.035 17 T HA 0.198 4.547 4.350 -0.001 0.000 0.259 17 T C 1.512 176.232 174.700 0.034 0.000 1.078 17 T CA 1.067 63.194 62.100 0.044 0.000 1.132 17 T CB 0.071 68.961 68.868 0.037 0.000 0.900 17 T HN 0.305 nan 8.240 nan 0.000 0.480 18 G N 1.670 110.488 108.800 0.031 0.000 2.184 18 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.264 18 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.264 18 G C -0.008 174.884 174.900 -0.013 0.000 0.975 18 G CA 0.284 45.385 45.100 0.001 0.000 0.642 18 G HN 0.656 nan 8.290 nan 0.000 0.536 19 K N 1.215 121.619 120.400 0.007 0.000 2.263 19 K HA 0.461 4.780 4.320 -0.001 0.000 0.282 19 K C 0.991 177.604 176.600 0.022 0.000 1.089 19 K CA 0.445 56.739 56.287 0.012 0.000 0.907 19 K CB 0.702 33.217 32.500 0.024 0.000 1.148 19 K HN 0.312 nan 8.250 nan 0.000 0.470 20 T N -1.931 112.622 114.554 -0.002 0.000 3.200 20 T HA 0.080 4.430 4.350 -0.001 0.000 0.284 20 T C 0.513 175.206 174.700 -0.011 0.000 1.009 20 T CA -0.396 61.704 62.100 -0.001 0.000 0.907 20 T CB 0.092 68.916 68.868 -0.073 0.000 1.120 20 T HN 0.224 nan 8.240 nan 0.000 0.534 21 D N 3.129 123.526 120.400 -0.004 0.000 2.218 21 D HA -0.080 4.559 4.640 -0.001 0.000 0.204 21 D C 1.526 177.811 176.300 -0.026 0.000 0.976 21 D CA 1.225 55.216 54.000 -0.016 0.000 0.853 21 D CB -0.024 40.771 40.800 -0.008 0.000 0.939 21 D HN 0.712 nan 8.370 nan 0.000 0.481 22 D N -0.174 120.219 120.400 -0.011 0.000 2.424 22 D HA -0.051 4.588 4.640 -0.001 0.000 0.220 22 D C 1.747 177.963 176.300 -0.140 0.000 1.150 22 D CA 0.025 54.009 54.000 -0.026 0.000 0.831 22 D CB -0.330 40.495 40.800 0.042 0.000 0.981 22 D HN 0.177 nan 8.370 nan 0.000 0.500 23 V N -1.631 118.152 119.914 -0.219 0.000 2.594 23 V HA -0.086 4.033 4.120 -0.001 0.000 0.253 23 V C 2.456 178.142 176.094 -0.681 0.000 1.069 23 V CA 1.384 63.334 62.300 -0.583 0.000 1.082 23 V CB -1.240 30.446 31.823 -0.229 0.000 0.680 23 V HN 0.219 nan 8.190 nan 0.000 0.469 24 A N 0.430 123.040 122.820 -0.351 0.000 2.125 24 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 24 A C 1.809 179.245 177.584 -0.246 0.000 1.156 24 A CA 1.712 53.589 52.037 -0.267 0.000 0.671 24 A CB -0.736 18.170 19.000 -0.157 0.000 0.794 24 A HN 0.569 nan 8.150 nan 0.000 0.459 25 D N -1.242 119.013 120.400 -0.241 0.000 2.178 25 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 25 D C 1.270 177.558 176.300 -0.019 0.000 0.980 25 D CA 1.982 55.933 54.000 -0.082 0.000 0.842 25 D CB -0.197 40.634 40.800 0.052 0.000 0.948 25 D HN 0.876 nan 8.370 nan 0.000 0.472 26 Y N -2.321 117.926 120.300 -0.087 0.000 2.540 26 Y HA 0.364 4.914 4.550 -0.001 0.000 0.257 26 Y C 0.128 175.915 175.900 -0.189 0.000 1.090 26 Y CA -0.714 57.327 58.100 -0.099 0.000 1.242 26 Y CB 0.505 38.908 38.460 -0.095 0.000 1.325 26 Y HN -0.287 nan 8.280 nan 0.000 0.544 27 I N 3.142 123.451 120.570 -0.435 0.000 2.336 27 I HA 0.168 4.337 4.170 -0.001 0.000 0.292 27 I C 0.216 176.238 176.117 -0.158 0.000 0.991 27 I CA -0.782 60.291 61.300 -0.379 0.000 1.227 27 I CB 0.440 38.057 38.000 -0.639 0.000 1.366 27 I HN 0.319 nan 8.210 nan 0.000 0.466 28 H N 8.484 127.502 119.070 -0.087 0.000 2.815 28 H HA 0.087 4.642 4.556 -0.001 0.000 0.350 28 H C -1.646 173.695 175.328 0.020 0.000 1.080 28 H CA -0.862 55.191 56.048 0.008 0.000 1.433 28 H CB 1.645 31.474 29.762 0.111 0.000 1.432 28 H HN 0.278 nan 8.280 nan 0.000 0.592 29 P HA -0.143 nan 4.420 nan 0.000 0.218 29 P C 0.485 177.875 177.300 0.151 0.000 1.146 29 P CA 1.330 64.415 63.100 -0.025 0.000 0.813 29 P CB 0.359 31.989 31.700 -0.117 0.000 0.778 30 E N -2.235 118.207 120.200 0.403 0.000 2.465 30 E HA 0.033 4.382 4.350 -0.001 0.000 0.195 30 E C 0.063 176.638 176.600 -0.042 0.000 1.028 30 E CA -0.691 55.829 56.400 0.201 0.000 0.899 30 E CB -0.690 29.161 29.700 0.252 0.000 1.032 30 E HN 0.380 nan 8.360 nan 0.000 0.468 31 Y N 1.994 122.249 120.300 -0.074 0.000 2.895 31 Y HA -0.031 4.518 4.550 -0.001 0.000 0.334 31 Y C 0.055 175.865 175.900 -0.151 0.000 1.261 31 Y CA 0.277 58.282 58.100 -0.159 0.000 1.560 31 Y CB 0.277 38.696 38.460 -0.067 0.000 1.253 31 Y HN -0.057 nan 8.280 nan 0.000 0.582 32 M N 6.552 125.701 119.600 -0.751 0.000 2.518 32 M HA 0.386 4.866 4.480 -0.001 0.000 0.300 32 M C -2.171 173.557 176.300 -0.955 0.000 1.175 32 M CA -1.073 53.845 55.300 -0.638 0.000 0.890 32 M CB 1.732 34.127 32.600 -0.341 0.000 1.710 32 M HN 0.728 nan 8.290 nan 0.000 0.453 33 N N 4.874 123.194 118.700 -0.633 0.000 2.549 33 N HA 0.491 5.230 4.740 -0.001 0.000 0.281 33 N C -2.530 172.802 175.510 -0.296 0.000 1.084 33 N CA -1.642 51.090 53.050 -0.530 0.000 0.862 33 N CB 2.324 40.590 38.487 -0.367 0.000 1.333 33 N HN 0.399 nan 8.380 nan 0.000 0.523 34 P HA -0.001 nan 4.420 nan 0.000 0.225 34 P C 1.170 178.440 177.300 -0.050 0.000 1.148 34 P CA 0.676 63.721 63.100 -0.092 0.000 0.779 34 P CB 0.143 31.838 31.700 -0.009 0.000 0.780 35 G N 0.336 109.088 108.800 -0.080 0.000 2.559 35 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.216 35 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.216 35 G C 1.425 176.342 174.900 0.028 0.000 1.126 35 G CA 1.375 46.463 45.100 -0.020 0.000 0.778 35 G HN 0.433 nan 8.290 nan 0.000 0.543 36 T N -1.664 112.891 114.554 0.001 0.000 3.081 36 T HA 0.234 4.584 4.350 -0.001 0.000 0.250 36 T C 2.251 177.060 174.700 0.181 0.000 1.100 36 T CA -0.132 62.009 62.100 0.069 0.000 1.038 36 T CB -0.049 68.811 68.868 -0.013 0.000 0.962 36 T HN 0.159 nan 8.240 nan 0.000 0.516 37 L N 1.126 122.396 121.223 0.078 0.000 2.079 37 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 37 L C 2.919 179.784 176.870 -0.009 0.000 1.081 37 L CA 1.994 56.851 54.840 0.028 0.000 0.752 37 L CB -0.539 41.518 42.059 -0.003 0.000 0.896 37 L HN 0.446 nan 8.230 nan 0.000 0.433 38 E N 0.071 120.222 120.200 -0.081 0.000 2.204 38 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 38 E C 1.784 178.154 176.600 -0.382 0.000 0.990 38 E CA 1.395 57.601 56.400 -0.324 0.000 0.821 38 E CB 0.035 29.374 29.700 -0.602 0.000 0.750 38 E HN 0.501 nan 8.360 nan 0.000 0.477 39 F N -0.569 119.339 119.950 -0.070 0.000 2.622 39 F HA 0.274 4.801 4.527 -0.001 0.000 0.288 39 F C 0.904 176.689 175.800 -0.026 0.000 1.120 39 F CA 0.360 58.326 58.000 -0.057 0.000 1.423 39 F CB 1.107 40.026 39.000 -0.136 0.000 1.127 39 F HN -0.138 nan 8.300 nan 0.000 0.588 40 T N -1.438 113.207 114.554 0.151 0.000 2.827 40 T HA 0.292 4.641 4.350 -0.001 0.000 0.328 40 T C 0.039 174.774 174.700 0.058 0.000 1.598 40 T CA -0.170 61.987 62.100 0.095 0.000 1.043 40 T CB 1.040 69.966 68.868 0.097 0.000 1.447 40 T HN -0.063 nan 8.240 nan 0.000 0.491 41 S N 2.201 117.927 115.700 0.043 0.000 2.554 41 S HA 0.404 4.874 4.470 -0.001 0.000 0.226 41 S C 0.683 175.303 174.600 0.032 0.000 0.980 41 S CA -0.510 57.708 58.200 0.030 0.000 0.939 41 S CB -0.496 62.717 63.200 0.023 0.000 0.832 41 S HN 0.606 nan 8.310 nan 0.000 0.486 42 L N 1.810 123.059 121.223 0.043 0.000 2.482 42 L HA 0.354 4.694 4.340 -0.001 0.000 0.273 42 L C 0.901 177.805 176.870 0.058 0.000 1.228 42 L CA -0.030 54.839 54.840 0.049 0.000 0.827 42 L CB 0.329 42.421 42.059 0.055 0.000 1.099 42 L HN 0.229 nan 8.230 nan 0.000 0.494 43 R N -0.050 120.491 120.500 0.067 0.000 2.888 43 R HA 0.705 5.044 4.340 -0.001 0.000 0.264 43 R C -0.111 176.268 176.300 0.132 0.000 1.045 43 R CA -0.191 55.963 56.100 0.091 0.000 0.962 43 R CB 1.821 32.152 30.300 0.052 0.000 1.210 43 R HN 0.827 nan 8.270 nan 0.000 0.479 44 G N 0.817 109.740 108.800 0.205 0.000 2.642 44 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.231 44 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.231 44 G C -2.046 172.885 174.900 0.051 0.000 1.338 44 G CA -0.513 44.674 45.100 0.144 0.000 0.883 44 G HN 0.446 nan 8.290 nan 0.000 0.570 45 P HA -0.016 nan 4.420 nan 0.000 0.216 45 P C 1.581 178.851 177.300 -0.049 0.000 1.150 45 P CA 1.940 64.961 63.100 -0.132 0.000 0.843 45 P CB -0.050 31.563 31.700 -0.145 0.000 0.787 46 E N -0.776 119.415 120.200 -0.015 0.000 2.085 46 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 46 E C 1.846 178.461 176.600 0.025 0.000 0.994 46 E CA 0.848 57.247 56.400 -0.000 0.000 0.801 46 E CB -1.196 28.510 29.700 0.010 0.000 0.743 46 E HN 0.125 nan 8.360 nan 0.000 0.453 47 L N -0.128 121.146 121.223 0.085 0.000 2.017 47 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 47 L C 2.044 179.004 176.870 0.151 0.000 1.073 47 L CA 1.622 56.549 54.840 0.145 0.000 0.745 47 L CB -0.642 41.575 42.059 0.263 0.000 0.894 47 L HN 0.158 nan 8.230 nan 0.000 0.432 48 F N 0.589 120.497 119.950 -0.070 0.000 2.095 48 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 48 F C 2.315 178.038 175.800 -0.128 0.000 1.104 48 F CA 1.636 59.529 58.000 -0.177 0.000 1.232 48 F CB -0.876 37.795 39.000 -0.547 0.000 0.987 48 F HN 0.166 nan 8.300 nan 0.000 0.475 49 A N 0.737 123.412 122.820 -0.242 0.000 1.940 49 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 49 A C 2.285 179.733 177.584 -0.226 0.000 1.176 49 A CA 1.763 53.624 52.037 -0.293 0.000 0.631 49 A CB -1.058 17.864 19.000 -0.130 0.000 0.814 49 A HN 0.431 nan 8.150 nan 0.000 0.446 50 I N 0.629 121.128 120.570 -0.118 0.000 2.226 50 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 50 I C 2.369 178.457 176.117 -0.048 0.000 1.100 50 I CA 1.573 62.843 61.300 -0.050 0.000 1.374 50 I CB -1.374 36.625 38.000 -0.002 0.000 1.057 50 I HN 0.565 nan 8.210 nan 0.000 0.413 51 N N 1.039 119.679 118.700 -0.100 0.000 2.084 51 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 51 N C 1.939 177.450 175.510 0.001 0.000 1.030 51 N CA 1.580 54.597 53.050 -0.054 0.000 0.849 51 N CB 0.232 38.725 38.487 0.010 0.000 1.012 51 N HN 0.093 nan 8.380 nan 0.000 0.423 52 V N 1.794 121.532 119.914 -0.295 0.000 2.287 52 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 52 V C 2.662 178.731 176.094 -0.042 0.000 1.053 52 V CA 1.952 64.087 62.300 -0.275 0.000 1.027 52 V CB -1.084 30.358 31.823 -0.635 0.000 0.646 52 V HN 0.438 nan 8.190 nan 0.000 0.447 53 A N -1.046 121.737 122.820 -0.061 0.000 1.908 53 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 53 A C 1.981 179.589 177.584 0.040 0.000 1.181 53 A CA 2.110 54.141 52.037 -0.010 0.000 0.627 53 A CB -0.982 18.008 19.000 -0.017 0.000 0.818 53 A HN 0.749 nan 8.150 nan 0.000 0.445 54 W N 0.436 121.670 121.300 -0.110 0.000 2.358 54 W HA -0.170 4.489 4.660 -0.001 0.000 0.303 54 W C 2.003 178.430 176.519 -0.154 0.000 1.208 54 W CA 2.178 59.437 57.345 -0.145 0.000 1.274 54 W CB -0.197 29.128 29.460 -0.225 0.000 1.138 54 W HN 0.114 nan 8.180 nan 0.000 0.515 55 V N 1.068 121.156 119.914 0.290 0.000 2.287 55 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 55 V C 2.264 178.388 176.094 0.049 0.000 1.053 55 V CA 2.338 64.776 62.300 0.231 0.000 1.027 55 V CB -0.946 31.158 31.823 0.468 0.000 0.646 55 V HN 0.026 nan 8.190 nan 0.000 0.447 56 K N 0.168 120.600 120.400 0.053 0.000 2.097 56 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 56 K C 2.161 178.720 176.600 -0.068 0.000 1.049 56 K CA 1.386 57.687 56.287 0.023 0.000 0.933 56 K CB -0.305 32.209 32.500 0.022 0.000 0.717 56 K HN 0.410 nan 8.250 nan 0.000 0.442 57 K N -0.607 119.689 120.400 -0.174 0.000 2.062 57 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 57 K C 1.401 177.795 176.600 -0.343 0.000 1.051 57 K CA 1.686 57.831 56.287 -0.237 0.000 0.941 57 K CB 0.088 32.425 32.500 -0.271 0.000 0.719 57 K HN 0.081 nan 8.250 nan 0.000 0.440 58 T N -0.210 113.960 114.554 -0.641 0.000 2.976 58 T HA 0.041 4.390 4.350 -0.001 0.000 0.257 58 T C 0.677 175.185 174.700 -0.321 0.000 1.051 58 T CA 0.626 62.246 62.100 -0.800 0.000 1.141 58 T CB 0.031 67.763 68.868 -1.893 0.000 0.881 58 T HN 0.096 nan 8.240 nan 0.000 0.461 59 F N 2.221 122.149 119.950 -0.036 0.000 2.654 59 F HA 0.466 4.992 4.527 -0.001 0.000 0.303 59 F C 0.888 176.746 175.800 0.097 0.000 1.099 59 F CA -0.950 57.151 58.000 0.168 0.000 1.270 59 F CB -0.776 38.416 39.000 0.320 0.000 1.024 59 F HN 0.171 nan 8.300 nan 0.000 0.548 60 S N -0.719 115.080 115.700 0.165 0.000 3.386 60 S HA -0.169 4.300 4.470 -0.001 0.000 0.810 60 S C 0.712 175.359 174.600 0.078 0.000 1.062 60 S CA -0.131 58.125 58.200 0.093 0.000 1.151 60 S CB -0.410 62.848 63.200 0.096 0.000 0.758 60 S HN 0.234 nan 8.310 nan 0.000 0.308 61 E N 1.416 121.642 120.200 0.043 0.000 2.204 61 E HA -0.126 4.223 4.350 -0.001 0.000 0.195 61 E C 1.531 178.158 176.600 0.045 0.000 0.990 61 E CA 1.801 58.224 56.400 0.038 0.000 0.821 61 E CB -0.290 29.422 29.700 0.020 0.000 0.750 61 E HN 0.767 nan 8.360 nan 0.000 0.477 62 E N 0.463 120.688 120.200 0.041 0.000 2.502 62 E HA 0.100 4.450 4.350 -0.001 0.000 0.194 62 E C 0.258 176.878 176.600 0.033 0.000 1.062 62 E CA 0.194 56.610 56.400 0.027 0.000 0.867 62 E CB 0.013 29.720 29.700 0.013 0.000 0.888 62 E HN 0.165 nan 8.360 nan 0.000 0.510 63 A N 1.575 124.438 122.820 0.072 0.000 2.531 63 A HA 0.212 4.531 4.320 -0.001 0.000 0.236 63 A C 0.219 177.854 177.584 0.085 0.000 1.062 63 A CA 0.193 52.284 52.037 0.090 0.000 0.760 63 A CB 0.313 19.429 19.000 0.193 0.000 0.995 63 A HN -0.047 nan 8.150 nan 0.000 0.501 64 R N 1.258 121.802 120.500 0.073 0.000 2.744 64 R HA 0.540 4.879 4.340 -0.001 0.000 0.279 64 R C -1.502 174.866 176.300 0.113 0.000 0.977 64 R CA -0.663 55.475 56.100 0.063 0.000 0.906 64 R CB 1.703 31.976 30.300 -0.045 0.000 1.197 64 R HN 0.698 nan 8.270 nan 0.000 0.463 65 L N 2.961 124.244 121.223 0.101 0.000 2.345 65 L HA 0.318 4.657 4.340 -0.001 0.000 0.274 65 L C -0.348 176.566 176.870 0.073 0.000 0.999 65 L CA -0.557 54.337 54.840 0.090 0.000 0.849 65 L CB 1.460 43.549 42.059 0.049 0.000 1.220 65 L HN 0.351 nan 8.230 nan 0.000 0.422 66 E N 3.198 123.460 120.200 0.103 0.000 2.266 66 E HA 0.164 4.513 4.350 -0.001 0.000 0.277 66 E C -0.587 176.046 176.600 0.055 0.000 1.018 66 E CA -0.355 56.087 56.400 0.069 0.000 0.840 66 E CB 2.105 31.866 29.700 0.102 0.000 1.082 66 E HN 0.458 nan 8.360 nan 0.000 0.395 67 E N 2.025 122.244 120.200 0.031 0.000 2.194 67 E HA 0.158 4.507 4.350 -0.001 0.000 0.284 67 E C 0.147 176.767 176.600 0.033 0.000 1.035 67 E CA -0.279 56.135 56.400 0.023 0.000 0.836 67 E CB 0.872 30.579 29.700 0.010 0.000 1.070 67 E HN 0.190 nan 8.360 nan 0.000 0.401 68 V N 3.540 123.478 119.914 0.039 0.000 2.492 68 V HA 0.301 4.420 4.120 -0.001 0.000 0.241 68 V C 0.904 177.019 176.094 0.035 0.000 1.041 68 V CA 0.945 63.270 62.300 0.042 0.000 1.057 68 V CB 0.428 32.282 31.823 0.051 0.000 0.711 68 V HN 0.770 nan 8.190 nan 0.000 0.468 69 G N -0.553 108.269 108.800 0.037 0.000 2.616 69 G HA2 0.631 4.590 3.960 -0.001 0.000 0.294 69 G HA3 0.631 4.590 3.960 -0.001 0.000 0.294 69 G C -1.793 173.131 174.900 0.040 0.000 1.489 69 G CA -0.510 44.612 45.100 0.035 0.000 0.836 69 G HN 0.043 nan 8.290 nan 0.000 0.527 70 I N 1.309 121.900 120.570 0.036 0.000 2.569 70 I HA 0.460 4.629 4.170 -0.001 0.000 0.290 70 I C -0.628 175.515 176.117 0.045 0.000 1.088 70 I CA -0.867 60.459 61.300 0.043 0.000 1.047 70 I CB 2.352 40.370 38.000 0.030 0.000 1.237 70 I HN 0.670 nan 8.210 nan 0.000 0.421 71 E N 5.850 126.087 120.200 0.062 0.000 2.410 71 E HA 0.643 4.992 4.350 -0.001 0.000 0.269 71 E C -1.492 175.156 176.600 0.079 0.000 0.937 71 E CA -0.857 55.579 56.400 0.059 0.000 0.793 71 E CB 2.796 32.531 29.700 0.058 0.000 1.314 71 E HN 0.676 nan 8.360 nan 0.000 0.447 72 E N 0.495 120.735 120.200 0.068 0.000 2.367 72 E HA 0.685 5.034 4.350 -0.001 0.000 0.273 72 E C -1.006 175.649 176.600 0.092 0.000 0.903 72 E CA -1.137 55.316 56.400 0.088 0.000 0.764 72 E CB 2.755 32.474 29.700 0.032 0.000 1.252 72 E HN 0.434 nan 8.360 nan 0.000 0.446 73 R N 1.674 122.259 120.500 0.141 0.000 2.531 73 R HA 0.525 4.864 4.340 -0.001 0.000 0.293 73 R C -0.103 176.312 176.300 0.191 0.000 1.124 73 R CA 0.503 56.681 56.100 0.130 0.000 0.945 73 R CB 1.255 31.620 30.300 0.110 0.000 1.195 73 R HN 0.997 nan 8.270 nan 0.000 0.433 74 A N 3.107 126.005 122.820 0.131 0.000 5.308 74 A HA -0.302 4.017 4.320 -0.001 0.000 0.321 74 A C 0.245 177.911 177.584 0.136 0.000 1.849 74 A CA 1.590 53.709 52.037 0.136 0.000 0.713 74 A CB -1.397 17.714 19.000 0.185 0.000 1.360 74 A HN 0.814 nan 8.150 nan 0.000 0.384 75 D N -0.840 119.681 120.400 0.202 0.000 2.336 75 D HA 0.317 4.957 4.640 -0.001 0.000 0.228 75 D C -0.398 175.960 176.300 0.097 0.000 1.120 75 D CA 0.412 54.463 54.000 0.085 0.000 0.839 75 D CB -0.176 40.636 40.800 0.020 0.000 0.932 75 D HN 0.383 nan 8.370 nan 0.000 0.509 76 W N 0.017 121.455 121.300 0.230 0.000 2.689 76 W HA 0.513 5.172 4.660 -0.002 0.000 0.340 76 W C -0.378 176.254 176.519 0.188 0.000 1.060 76 W CA -0.786 56.716 57.345 0.261 0.000 1.218 76 W CB 1.506 31.073 29.460 0.179 0.000 1.410 76 W HN -0.441 nan 8.180 nan 0.000 0.528 77 V N 3.152 123.346 119.914 0.468 0.000 2.656 77 V HA 0.530 4.649 4.120 -0.001 0.000 0.307 77 V C -0.453 175.814 176.094 0.289 0.000 1.051 77 V CA -1.375 61.112 62.300 0.312 0.000 0.893 77 V CB 1.831 33.831 31.823 0.295 0.000 0.999 77 V HN 0.500 nan 8.190 nan 0.000 0.426 78 R N 2.919 123.543 120.500 0.208 0.000 2.343 78 R HA 0.793 5.132 4.340 -0.001 0.000 0.320 78 R C -0.709 175.675 176.300 0.141 0.000 0.956 78 R CA -0.356 55.851 56.100 0.179 0.000 0.836 78 R CB 1.594 31.986 30.300 0.153 0.000 1.151 78 R HN 0.861 nan 8.270 nan 0.000 0.450 79 A N 5.357 128.264 122.820 0.145 0.000 2.318 79 A HA 0.502 4.821 4.320 -0.001 0.000 0.317 79 A C -0.648 177.004 177.584 0.114 0.000 1.159 79 A CA -0.844 51.246 52.037 0.089 0.000 0.799 79 A CB 0.894 19.899 19.000 0.010 0.000 1.194 79 A HN 0.800 nan 8.150 nan 0.000 0.479 80 R N 2.527 123.080 120.500 0.088 0.000 2.246 80 R HA 0.631 4.970 4.340 -0.001 0.000 0.332 80 R C -1.106 175.235 176.300 0.068 0.000 0.974 80 R CA -0.162 56.000 56.100 0.102 0.000 0.837 80 R CB 0.899 31.254 30.300 0.091 0.000 1.145 80 R HN 0.676 nan 8.270 nan 0.000 0.467 81 L N 1.696 122.966 121.223 0.078 0.000 2.283 81 L HA 0.717 5.057 4.340 -0.001 0.000 0.259 81 L C -0.644 176.267 176.870 0.068 0.000 1.027 81 L CA -1.461 53.405 54.840 0.043 0.000 0.828 81 L CB 2.307 44.339 42.059 -0.046 0.000 1.380 81 L HN 0.188 nan 8.230 nan 0.000 0.425 82 V N 1.928 121.886 119.914 0.075 0.000 2.525 82 V HA 0.344 4.464 4.120 -0.001 0.000 0.299 82 V C -0.643 175.499 176.094 0.080 0.000 1.034 82 V CA -0.468 61.865 62.300 0.055 0.000 0.863 82 V CB 2.044 33.908 31.823 0.069 0.000 0.999 82 V HN 0.423 nan 8.190 nan 0.000 0.423 83 L N 5.947 127.169 121.223 -0.002 0.000 2.305 83 L HA 0.549 4.889 4.340 -0.001 0.000 0.281 83 L C -1.098 175.662 176.870 -0.184 0.000 1.085 83 L CA 0.280 55.123 54.840 0.005 0.000 0.813 83 L CB 0.459 42.544 42.059 0.043 0.000 1.157 83 L HN 0.561 nan 8.230 nan 0.000 0.436 84 Y N 4.018 124.174 120.300 -0.241 0.000 2.364 84 Y HA 0.763 5.313 4.550 -0.001 0.000 0.340 84 Y C 0.674 176.231 175.900 -0.572 0.000 0.975 84 Y CA -0.145 57.703 58.100 -0.419 0.000 1.089 84 Y CB 2.141 40.460 38.460 -0.235 0.000 1.192 84 Y HN 0.768 nan 8.280 nan 0.000 0.454 85 G N 2.144 110.360 108.800 -0.974 0.000 2.682 85 G HA2 0.627 4.586 3.960 -0.001 0.000 0.303 85 G HA3 0.627 4.586 3.960 -0.001 0.000 0.303 85 G C -2.112 172.515 174.900 -0.456 0.000 1.341 85 G CA -1.118 43.594 45.100 -0.648 0.000 0.784 85 G HN 0.476 nan 8.290 nan 0.000 0.497 86 R N -0.280 120.258 120.500 0.063 0.000 2.538 86 R HA 0.317 4.657 4.340 -0.001 0.000 0.292 86 R C -1.060 175.532 176.300 0.487 0.000 1.008 86 R CA -0.693 55.554 56.100 0.245 0.000 0.896 86 R CB 1.258 31.637 30.300 0.131 0.000 1.187 86 R HN 0.767 nan 8.270 nan 0.000 0.440 87 H N 5.078 124.400 119.070 0.421 0.000 3.291 87 H HA 0.104 4.659 4.556 -0.002 0.000 0.256 87 H C 0.715 176.157 175.328 0.190 0.000 1.315 87 H CA -0.049 56.220 56.048 0.367 0.000 1.521 87 H CB 0.614 30.528 29.762 0.254 0.000 1.621 87 H HN 0.467 nan 8.280 nan 0.000 0.498 88 V N 1.857 121.833 119.914 0.104 0.000 3.645 88 V HA 0.460 4.580 4.120 -0.001 0.000 0.275 88 V C 0.891 176.907 176.094 -0.129 0.000 1.356 88 V CA 0.421 62.691 62.300 -0.050 0.000 1.051 88 V CB 0.675 32.504 31.823 0.011 0.000 0.828 88 V HN 0.589 nan 8.190 nan 0.000 0.441 89 G N 0.035 108.752 108.800 -0.139 0.000 2.498 89 G HA2 0.553 4.512 3.960 -0.001 0.000 0.312 89 G HA3 0.553 4.512 3.960 -0.001 0.000 0.312 89 G C -1.083 173.759 174.900 -0.097 0.000 1.230 89 G CA -0.712 44.289 45.100 -0.166 0.000 0.968 89 G HN 0.238 nan 8.290 nan 0.000 0.481 90 E N 0.222 120.397 120.200 -0.042 0.000 2.529 90 E HA 0.145 4.494 4.350 -0.001 0.000 0.259 90 E C 0.026 176.722 176.600 0.160 0.000 0.966 90 E CA 0.437 56.887 56.400 0.084 0.000 0.937 90 E CB 0.368 30.117 29.700 0.082 0.000 0.923 90 E HN 0.373 nan 8.360 nan 0.000 0.468 91 M N 6.107 125.891 119.600 0.308 0.000 2.046 91 M HA 0.192 4.671 4.480 -0.001 0.000 0.309 91 M C -0.552 175.945 176.300 0.329 0.000 0.935 91 M CA -0.931 54.577 55.300 0.346 0.000 0.915 91 M CB 1.005 33.764 32.600 0.264 0.000 1.474 91 M HN 0.525 nan 8.290 nan 0.000 0.415 92 V N 2.540 122.688 119.914 0.390 0.000 5.404 92 V HA -0.224 3.896 4.120 -0.001 0.000 0.249 92 V C 0.698 176.881 176.094 0.148 0.000 0.682 92 V CA 1.288 63.728 62.300 0.234 0.000 0.608 92 V CB -2.863 29.058 31.823 0.163 0.000 0.311 92 V HN 1.559 nan 8.190 nan 0.000 0.680 93 G N 0.202 109.100 108.800 0.163 0.000 2.157 93 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 93 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 93 G C -0.069 174.922 174.900 0.151 0.000 0.979 93 G CA 0.292 45.470 45.100 0.130 0.000 0.650 93 G HN 1.164 nan 8.290 nan 0.000 0.529 94 M N 1.271 120.986 119.600 0.192 0.000 2.129 94 M HA 0.642 5.121 4.480 -0.001 0.000 0.348 94 M C 0.703 177.153 176.300 0.250 0.000 1.116 94 M CA -0.157 55.279 55.300 0.227 0.000 1.022 94 M CB 1.769 34.521 32.600 0.254 0.000 1.599 94 M HN 0.421 nan 8.290 nan 0.000 0.449 95 A N 5.140 128.068 122.820 0.179 0.000 2.483 95 A HA 0.441 4.760 4.320 -0.001 0.000 0.238 95 A C -2.394 175.195 177.584 0.009 0.000 1.070 95 A CA -1.072 51.021 52.037 0.093 0.000 0.770 95 A CB -0.700 18.341 19.000 0.069 0.000 1.008 95 A HN 0.465 nan 8.150 nan 0.000 0.497 96 P HA 0.044 nan 4.420 nan 0.000 0.262 96 P C 0.859 177.981 177.300 -0.295 0.000 1.182 96 P CA 0.731 63.487 63.100 -0.572 0.000 0.761 96 P CB 0.529 32.042 31.700 -0.311 0.000 0.795 97 T N -0.911 113.481 114.554 -0.269 0.000 3.022 97 T HA 0.227 4.577 4.350 -0.001 0.000 0.250 97 T C 1.470 176.190 174.700 0.032 0.000 1.060 97 T CA 0.505 62.625 62.100 0.034 0.000 1.013 97 T CB -0.646 68.353 68.868 0.217 0.000 0.982 97 T HN 0.576 nan 8.240 nan 0.000 0.508 98 G N 2.007 110.807 108.800 0.001 0.000 2.166 98 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 98 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 98 G C 0.131 175.094 174.900 0.105 0.000 0.986 98 G CA 0.137 45.265 45.100 0.047 0.000 0.683 98 G HN 0.675 nan 8.290 nan 0.000 0.527 99 R N -0.456 120.143 120.500 0.165 0.000 2.357 99 R HA 0.588 4.927 4.340 -0.001 0.000 0.296 99 R C 0.972 177.407 176.300 0.226 0.000 1.052 99 R CA -0.752 55.448 56.100 0.166 0.000 0.988 99 R CB 0.852 31.241 30.300 0.149 0.000 1.025 99 R HN 0.249 nan 8.270 nan 0.000 0.469 100 L N 4.043 125.353 121.223 0.145 0.000 2.467 100 L HA 0.247 4.586 4.340 -0.001 0.000 0.270 100 L C -0.107 176.862 176.870 0.165 0.000 1.205 100 L CA 0.344 55.243 54.840 0.098 0.000 0.828 100 L CB 0.052 42.132 42.059 0.035 0.000 1.101 100 L HN 0.580 nan 8.230 nan 0.000 0.479 101 F N 0.083 120.002 119.950 -0.051 0.000 2.713 101 F HA 0.709 5.237 4.527 0.001 0.000 0.311 101 F C -0.784 174.898 175.800 -0.197 0.000 1.141 101 F CA -0.861 57.065 58.000 -0.123 0.000 0.939 101 F CB 1.795 40.696 39.000 -0.165 0.000 1.325 101 F HN 0.280 nan 8.300 nan 0.000 0.453 102 S N 0.539 116.127 115.700 -0.188 0.000 2.546 102 S HA 0.837 5.306 4.470 -0.001 0.000 0.272 102 S C -1.051 173.435 174.600 -0.190 0.000 1.140 102 S CA 0.089 58.011 58.200 -0.464 0.000 0.920 102 S CB 1.457 64.143 63.200 -0.856 0.000 1.083 102 S HN 1.733 nan 8.310 nan 0.000 0.476 103 G N 2.834 111.535 108.800 -0.165 0.000 2.753 103 G HA2 0.516 4.475 3.960 -0.001 0.000 0.295 103 G HA3 0.516 4.475 3.960 -0.001 0.000 0.295 103 G C -1.330 173.528 174.900 -0.071 0.000 1.437 103 G CA -0.682 44.374 45.100 -0.074 0.000 1.094 103 G HN 0.697 nan 8.290 nan 0.000 0.540 104 E N 0.628 120.801 120.200 -0.044 0.000 2.418 104 E HA 0.267 4.616 4.350 -0.001 0.000 0.261 104 E C -0.087 176.537 176.600 0.040 0.000 1.070 104 E CA 0.394 56.797 56.400 0.005 0.000 0.931 104 E CB 0.697 30.410 29.700 0.022 0.000 0.954 104 E HN 0.466 nan 8.360 nan 0.000 0.439 105 Q N 1.112 120.972 119.800 0.099 0.000 2.416 105 Q HA 0.483 4.822 4.340 -0.001 0.000 0.281 105 Q C -1.020 175.130 176.000 0.249 0.000 1.067 105 Q CA -0.865 55.034 55.803 0.160 0.000 0.809 105 Q CB 2.118 30.993 28.738 0.228 0.000 1.418 105 Q HN 0.353 nan 8.270 nan 0.000 0.411 106 I N 1.815 122.551 120.570 0.277 0.000 2.436 106 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 106 I C -0.464 175.751 176.117 0.162 0.000 1.010 106 I CA -0.366 61.116 61.300 0.303 0.000 1.098 106 I CB 1.437 39.676 38.000 0.398 0.000 1.266 106 I HN 0.564 nan 8.210 nan 0.000 0.434 107 H N 5.903 124.997 119.070 0.039 0.000 2.495 107 H HA 0.489 5.044 4.556 -0.001 0.000 0.348 107 H C -1.133 174.211 175.328 0.028 0.000 1.113 107 H CA -0.995 55.069 56.048 0.026 0.000 1.195 107 H CB 3.180 33.034 29.762 0.153 0.000 1.521 107 H HN 0.184 nan 8.280 nan 0.000 0.509 108 L N 4.497 125.777 121.223 0.094 0.000 2.325 108 L HA 0.305 4.644 4.340 -0.001 0.000 0.281 108 L C -0.893 176.179 176.870 0.337 0.000 1.004 108 L CA -0.563 54.396 54.840 0.199 0.000 0.823 108 L CB 1.417 43.520 42.059 0.073 0.000 1.236 108 L HN 0.441 nan 8.230 nan 0.000 0.415 109 L N 3.366 124.806 121.223 0.363 0.000 2.385 109 L HA 0.432 4.772 4.340 -0.001 0.000 0.273 109 L C -0.689 176.258 176.870 0.129 0.000 0.990 109 L CA -0.721 54.237 54.840 0.196 0.000 0.821 109 L CB 1.565 43.648 42.059 0.040 0.000 1.279 109 L HN 0.586 nan 8.230 nan 0.000 0.412 110 H N 2.456 121.316 119.070 -0.350 0.000 2.481 110 H HA 0.562 5.117 4.556 -0.001 0.000 0.333 110 H C -1.279 173.787 175.328 -0.438 0.000 1.066 110 H CA -0.423 55.121 56.048 -0.839 0.000 1.209 110 H CB 0.998 29.896 29.762 -1.440 0.000 1.445 110 H HN 0.244 nan 8.280 nan 0.000 0.488 111 F N 4.224 123.727 119.950 -0.745 0.000 2.394 111 F HA 0.458 4.984 4.527 -0.002 0.000 0.340 111 F C -0.233 175.114 175.800 -0.755 0.000 1.105 111 F CA -0.457 57.226 58.000 -0.528 0.000 1.124 111 F CB 1.284 40.113 39.000 -0.284 0.000 1.145 111 F HN 0.248 nan 8.300 nan 0.000 0.505 112 V N 2.610 122.318 119.914 -0.344 0.000 2.760 112 V HA 0.273 4.392 4.120 -0.001 0.000 0.309 112 V C -0.635 175.442 176.094 -0.029 0.000 1.077 112 V CA -1.213 60.881 62.300 -0.343 0.000 0.910 112 V CB 1.848 33.226 31.823 -0.741 0.000 1.008 112 V HN 0.799 nan 8.190 nan 0.000 0.424 113 D N 3.375 123.781 120.400 0.010 0.000 2.911 113 D HA -0.203 4.436 4.640 -0.001 0.000 0.227 113 D C 1.274 177.643 176.300 0.115 0.000 1.164 113 D CA 1.731 55.783 54.000 0.087 0.000 0.782 113 D CB -1.082 39.816 40.800 0.163 0.000 1.094 113 D HN 1.576 nan 8.370 nan 0.000 0.425 114 G N -0.616 108.264 108.800 0.134 0.000 2.148 114 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.254 114 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.254 114 G C 0.256 175.364 174.900 0.347 0.000 0.981 114 G CA 0.986 46.202 45.100 0.193 0.000 0.670 114 G HN 0.511 nan 8.290 nan 0.000 0.528 115 K N -0.834 119.745 120.400 0.300 0.000 2.395 115 K HA 0.648 4.967 4.320 -0.001 0.000 0.247 115 K C 0.019 176.484 176.600 -0.225 0.000 0.973 115 K CA -1.246 55.125 56.287 0.139 0.000 0.828 115 K CB 1.821 34.397 32.500 0.126 0.000 1.272 115 K HN 0.088 nan 8.250 nan 0.000 0.439 116 I N 2.731 123.026 120.570 -0.458 0.000 2.505 116 I HA -0.061 4.109 4.170 -0.001 0.000 0.287 116 I C 1.452 177.526 176.117 -0.071 0.000 1.104 116 I CA 0.408 61.351 61.300 -0.595 0.000 1.387 116 I CB 0.137 37.846 38.000 -0.484 0.000 1.404 116 I HN 0.665 nan 8.210 nan 0.000 0.528 117 H N 6.294 125.210 119.070 -0.257 0.000 2.615 117 H HA 0.182 4.737 4.556 -0.001 0.000 0.275 117 H C -0.235 175.028 175.328 -0.108 0.000 0.981 117 H CA 0.328 56.266 56.048 -0.184 0.000 1.252 117 H CB 0.839 30.349 29.762 -0.421 0.000 1.447 117 H HN 0.578 nan 8.280 nan 0.000 0.498 118 H N -0.275 118.690 119.070 -0.174 0.000 2.865 118 H HA 0.230 4.785 4.556 -0.001 0.000 0.362 118 H C -1.675 173.609 175.328 -0.075 0.000 1.114 118 H CA -0.426 55.506 56.048 -0.193 0.000 1.208 118 H CB 1.587 31.327 29.762 -0.037 0.000 1.727 118 H HN 0.431 nan 8.280 nan 0.000 0.534 119 H N 4.586 123.332 119.070 -0.540 0.000 3.018 119 H HA 0.332 4.887 4.556 -0.002 0.000 0.334 119 H C -1.052 174.109 175.328 -0.278 0.000 0.983 119 H CA -0.679 55.238 56.048 -0.218 0.000 1.363 119 H CB 1.318 31.034 29.762 -0.077 0.000 1.668 119 H HN 0.552 nan 8.280 nan 0.000 0.513 120 R N 3.733 124.246 120.500 0.021 0.000 2.562 120 R HA 0.232 4.571 4.340 -0.001 0.000 0.298 120 R C -1.656 174.373 176.300 -0.453 0.000 0.961 120 R CA -0.692 55.252 56.100 -0.260 0.000 0.881 120 R CB 1.395 31.562 30.300 -0.221 0.000 1.159 120 R HN 0.693 nan 8.270 nan 0.000 0.450 121 D N 3.475 123.502 120.400 -0.622 0.000 2.757 121 D HA 0.254 4.894 4.640 -0.001 0.000 0.249 121 D C -1.439 174.581 176.300 -0.466 0.000 1.168 121 D CA -0.488 53.068 54.000 -0.741 0.000 0.870 121 D CB 0.862 41.176 40.800 -0.811 0.000 1.411 121 D HN 0.369 nan 8.370 nan 0.000 0.525 122 W N 5.360 126.538 121.300 -0.203 0.000 2.322 122 W HA 0.344 5.003 4.660 -0.002 0.000 0.321 122 W C -2.427 173.964 176.519 -0.213 0.000 0.991 122 W CA -2.409 54.868 57.345 -0.113 0.000 1.448 122 W CB 0.736 30.188 29.460 -0.014 0.000 1.239 122 W HN 0.273 nan 8.180 nan 0.000 0.399 123 P HA -0.063 nan 4.420 nan 0.000 0.271 123 P C 0.195 177.291 177.300 -0.340 0.000 1.233 123 P CA 0.101 62.973 63.100 -0.380 0.000 0.789 123 P CB 1.028 32.288 31.700 -0.733 0.000 0.951 124 D N 0.564 120.848 120.400 -0.194 0.000 2.551 124 D HA 0.035 4.674 4.640 -0.001 0.000 0.223 124 D C 0.560 176.803 176.300 -0.096 0.000 1.144 124 D CA 0.035 53.980 54.000 -0.092 0.000 1.025 124 D CB -0.724 40.053 40.800 -0.039 0.000 1.085 124 D HN 0.254 nan 8.370 nan 0.000 0.506 125 Y N 1.204 121.508 120.300 0.005 0.000 2.097 125 Y HA -0.262 4.288 4.550 -0.001 0.000 0.282 125 Y C 2.431 178.324 175.900 -0.010 0.000 1.152 125 Y CA 1.287 59.378 58.100 -0.015 0.000 1.136 125 Y CB -0.088 38.354 38.460 -0.031 0.000 0.975 125 Y HN 0.366 nan 8.280 nan 0.000 0.498 126 Q N -0.601 119.296 119.800 0.161 0.000 2.084 126 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 126 Q C 2.640 178.702 176.000 0.104 0.000 0.978 126 Q CA 1.248 57.120 55.803 0.115 0.000 0.844 126 Q CB -0.560 28.216 28.738 0.064 0.000 0.898 126 Q HN 0.606 nan 8.270 nan 0.000 0.426 127 G N 0.079 108.911 108.800 0.053 0.000 2.408 127 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 127 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 127 G C 1.377 176.282 174.900 0.008 0.000 1.150 127 G CA 1.261 46.375 45.100 0.023 0.000 0.776 127 G HN 0.248 nan 8.290 nan 0.000 0.542 128 T N -0.056 114.487 114.554 -0.018 0.000 2.708 128 T HA -0.154 4.195 4.350 -0.001 0.000 0.266 128 T C 1.979 176.628 174.700 -0.085 0.000 1.037 128 T CA 1.249 63.274 62.100 -0.124 0.000 1.146 128 T CB -0.365 68.316 68.868 -0.312 0.000 0.865 128 T HN 0.285 nan 8.240 nan 0.000 0.435 129 Y N 2.359 122.584 120.300 -0.125 0.000 2.114 129 Y HA -0.204 4.345 4.550 -0.001 0.000 0.282 129 Y C 2.496 178.345 175.900 -0.085 0.000 1.165 129 Y CA 1.349 59.386 58.100 -0.106 0.000 1.148 129 Y CB -0.289 38.126 38.460 -0.075 0.000 0.972 129 Y HN 0.051 nan 8.280 nan 0.000 0.504 130 R N -0.291 120.171 120.500 -0.064 0.000 2.080 130 R HA -0.230 4.110 4.340 -0.001 0.000 0.236 130 R C 2.270 178.499 176.300 -0.118 0.000 1.137 130 R CA 2.090 58.116 56.100 -0.124 0.000 0.943 130 R CB -0.475 29.804 30.300 -0.035 0.000 0.846 130 R HN 0.510 nan 8.270 nan 0.000 0.431 131 Q N 0.335 120.098 119.800 -0.061 0.000 2.291 131 Q HA -0.070 4.269 4.340 -0.001 0.000 0.206 131 Q C 1.731 177.720 176.000 -0.018 0.000 0.976 131 Q CA 0.830 56.624 55.803 -0.016 0.000 0.875 131 Q CB 0.058 28.824 28.738 0.047 0.000 0.927 131 Q HN 0.378 nan 8.270 nan 0.000 0.450 132 L N -0.534 120.639 121.223 -0.083 0.000 2.627 132 L HA 0.134 4.474 4.340 -0.001 0.000 0.233 132 L C 0.979 177.784 176.870 -0.108 0.000 1.144 132 L CA 0.355 55.156 54.840 -0.064 0.000 0.892 132 L CB -0.306 41.687 42.059 -0.110 0.000 1.039 132 L HN 0.389 nan 8.230 nan 0.000 0.442 133 G N 0.380 109.084 108.800 -0.161 0.000 2.143 133 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.248 133 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.248 133 G C 0.215 174.934 174.900 -0.301 0.000 0.991 133 G CA 0.115 45.119 45.100 -0.160 0.000 0.689 133 G HN 0.577 nan 8.290 nan 0.000 0.522 134 E N -1.094 118.724 120.200 -0.636 0.000 2.222 134 E HA -0.171 4.178 4.350 -0.001 0.000 0.189 134 E C -1.928 174.265 176.600 -0.677 0.000 1.415 134 E CA 0.674 56.342 56.400 -1.220 0.000 0.689 134 E CB -0.997 28.241 29.700 -0.769 0.000 1.107 134 E HN 0.625 nan 8.360 nan 0.000 0.350 135 P HA -0.014 nan 4.420 nan 0.000 0.271 135 P C -0.273 177.056 177.300 0.048 0.000 1.216 135 P CA 0.171 63.253 63.100 -0.030 0.000 0.776 135 P CB 0.419 32.179 31.700 0.100 0.000 0.881 136 W N 3.509 124.880 121.300 0.118 0.000 2.287 136 W HA 0.279 4.938 4.660 -0.001 0.000 0.313 136 W C -1.646 174.939 176.519 0.111 0.000 1.267 136 W CA -1.407 56.010 57.345 0.121 0.000 1.201 136 W CB -0.620 28.886 29.460 0.075 0.000 1.196 136 W HN 0.330 nan 8.180 nan 0.000 0.536 137 P HA -0.052 nan 4.420 nan 0.000 0.268 137 P C 0.496 177.914 177.300 0.196 0.000 1.205 137 P CA 0.129 63.355 63.100 0.210 0.000 0.771 137 P CB 0.733 32.519 31.700 0.142 0.000 0.858 138 E N 0.307 120.598 120.200 0.152 0.000 2.340 138 E HA 0.049 4.398 4.350 -0.001 0.000 0.194 138 E C 0.265 176.924 176.600 0.098 0.000 0.996 138 E CA 0.142 56.614 56.400 0.120 0.000 0.869 138 E CB 0.295 30.059 29.700 0.107 0.000 0.835 138 E HN 0.359 nan 8.360 nan 0.000 0.493 139 T N 0.084 114.693 114.554 0.092 0.000 2.853 139 T HA 0.106 4.456 4.350 -0.001 0.000 0.311 139 T C -0.791 173.906 174.700 -0.005 0.000 1.307 139 T CA -0.570 61.572 62.100 0.069 0.000 1.019 139 T CB 1.894 70.844 68.868 0.136 0.000 1.264 139 T HN 0.261 nan 8.240 nan 0.000 0.497 140 E N 0.775 120.876 120.200 -0.164 0.000 2.465 140 E HA 0.200 4.549 4.350 -0.001 0.000 0.191 140 E C 0.156 176.596 176.600 -0.268 0.000 1.053 140 E CA -0.010 56.238 56.400 -0.254 0.000 0.869 140 E CB -0.010 29.497 29.700 -0.321 0.000 0.977 140 E HN 0.637 nan 8.360 nan 0.000 0.483 141 H N 0.000 119.078 119.070 0.014 0.000 2.539 141 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 141 H CA 0.000 56.051 56.048 0.005 0.000 1.023 141 H CB 0.000 29.770 29.762 0.013 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496