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 2vxj_1_H DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.698 177.584 0.191 0.000 1.274 1 A CA 0.000 52.113 52.037 0.127 0.000 0.836 1 A CB 0.000 19.048 19.000 0.079 0.000 0.831 2 W N 2.375 123.686 121.300 0.019 0.000 2.736 2 W HA 0.736 5.396 4.660 0.000 0.000 0.335 2 W C -0.523 176.007 176.519 0.019 0.000 1.059 2 W CA -0.394 56.962 57.345 0.019 0.000 1.226 2 W CB 1.465 30.938 29.460 0.022 0.000 1.416 2 W HN 0.786 nan 8.180 nan 0.000 0.505 3 K N 4.354 124.247 120.400 -0.846 0.000 2.427 3 K HA 0.770 5.090 4.320 0.000 0.000 0.252 3 K C -0.657 174.996 176.600 -1.578 0.000 0.931 3 K CA -0.671 55.048 56.287 -0.946 0.000 0.793 3 K CB 1.651 33.888 32.500 -0.439 0.000 1.211 3 K HN 0.802 nan 8.250 nan 0.000 0.426 4 G N 2.124 110.103 108.800 -1.369 0.000 2.506 4 G HA2 0.236 4.196 3.960 0.000 0.000 0.292 4 G HA3 0.236 4.196 3.960 0.000 0.000 0.292 4 G C -1.661 173.139 174.900 -0.168 0.000 1.425 4 G CA -0.643 43.989 45.100 -0.779 0.000 0.788 4 G HN 0.457 nan 8.290 nan 0.000 0.490 5 E N -0.479 119.740 120.200 0.030 0.000 2.214 5 E HA 0.539 4.889 4.350 0.000 0.000 0.274 5 E C -0.765 175.955 176.600 0.200 0.000 0.977 5 E CA -0.705 55.760 56.400 0.108 0.000 0.827 5 E CB 2.630 32.361 29.700 0.052 0.000 1.130 5 E HN 0.229 nan 8.360 nan 0.000 0.394 6 V N 3.362 123.390 119.914 0.191 0.000 2.325 6 V HA 0.153 4.273 4.120 0.000 0.000 0.280 6 V C -0.260 175.865 176.094 0.051 0.000 1.016 6 V CA -0.794 61.611 62.300 0.176 0.000 0.818 6 V CB 0.822 32.805 31.823 0.267 0.000 1.019 6 V HN 0.461 nan 8.190 nan 0.000 0.434 7 L N 3.630 124.863 121.223 0.017 0.000 2.410 7 L HA 0.337 4.677 4.340 0.000 0.000 0.273 7 L C 1.673 178.467 176.870 -0.127 0.000 1.152 7 L CA 0.927 55.724 54.840 -0.071 0.000 0.855 7 L CB 1.030 43.070 42.059 -0.031 0.000 1.129 7 L HN 0.732 nan 8.230 nan 0.000 0.463 8 A N 3.626 126.219 122.820 -0.378 0.000 1.978 8 A HA -0.195 4.125 4.320 0.000 0.000 0.220 8 A C 1.580 179.031 177.584 -0.222 0.000 1.170 8 A CA 1.779 53.357 52.037 -0.765 0.000 0.636 8 A CB -0.685 17.564 19.000 -1.252 0.000 0.810 8 A HN 0.909 nan 8.150 nan 0.000 0.448 9 N N -0.309 118.351 118.700 -0.067 0.000 2.314 9 N HA -0.022 4.718 4.740 0.000 0.000 0.200 9 N C -0.174 175.410 175.510 0.122 0.000 1.135 9 N CA 0.064 53.174 53.050 0.099 0.000 0.835 9 N CB -0.670 37.836 38.487 0.032 0.000 0.989 9 N HN 0.254 nan 8.380 nan 0.000 0.478 10 N N 1.517 120.272 118.700 0.091 0.000 2.602 10 N HA 0.020 4.760 4.740 0.000 0.000 0.238 10 N C 0.613 176.060 175.510 -0.104 0.000 1.084 10 N CA -0.069 52.988 53.050 0.012 0.000 0.952 10 N CB 0.568 39.069 38.487 0.024 0.000 1.244 10 N HN 0.309 nan 8.380 nan 0.000 0.512 11 E N 2.757 122.763 120.200 -0.323 0.000 2.110 11 E HA -0.156 4.194 4.350 0.000 0.000 0.193 11 E C 1.353 177.707 176.600 -0.411 0.000 0.988 11 E CA 1.149 57.076 56.400 -0.788 0.000 0.804 11 E CB 0.124 29.391 29.700 -0.722 0.000 0.745 11 E HN 0.684 nan 8.360 nan 0.000 0.458 12 A N 0.549 123.244 122.820 -0.209 0.000 2.015 12 A HA 0.172 4.492 4.320 0.000 0.000 0.219 12 A C 1.218 178.753 177.584 -0.082 0.000 1.163 12 A CA 1.319 53.282 52.037 -0.122 0.000 0.646 12 A CB -0.712 18.241 19.000 -0.077 0.000 0.806 12 A HN 0.482 nan 8.150 nan 0.000 0.448 13 G N -1.801 106.964 108.800 -0.057 0.000 2.663 13 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 13 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 13 G C -0.621 174.278 174.900 -0.003 0.000 1.288 13 G CA -0.051 45.044 45.100 -0.008 0.000 0.836 13 G HN 0.905 nan 8.290 nan 0.000 0.584 14 Q N -0.207 119.601 119.800 0.012 0.000 2.372 14 Q HA 0.595 4.935 4.340 0.000 0.000 0.259 14 Q C 0.206 176.161 176.000 -0.075 0.000 0.993 14 Q CA -0.634 55.178 55.803 0.016 0.000 0.854 14 Q CB 1.411 30.209 28.738 0.101 0.000 1.231 14 Q HN 1.039 nan 8.270 nan 0.000 0.462 15 V N 3.950 123.819 119.914 -0.075 0.000 2.637 15 V HA 0.318 4.438 4.120 0.000 0.000 0.296 15 V C 0.811 176.734 176.094 -0.286 0.000 1.046 15 V CA 0.232 62.442 62.300 -0.149 0.000 1.066 15 V CB 0.609 32.380 31.823 -0.086 0.000 0.968 15 V HN 0.973 nan 8.190 nan 0.000 0.483 16 T N 0.367 114.610 114.554 -0.519 0.000 2.922 16 T HA 0.350 4.700 4.350 0.000 0.000 0.281 16 T C 0.975 175.377 174.700 -0.496 0.000 1.005 16 T CA 0.030 61.520 62.100 -1.017 0.000 0.982 16 T CB 1.639 69.562 68.868 -1.574 0.000 1.158 16 T HN 0.774 nan 8.240 nan 0.000 0.566 17 S N -0.300 115.153 115.700 -0.413 0.000 2.593 17 S HA 0.213 4.683 4.470 0.000 0.000 0.217 17 S C 0.636 175.213 174.600 -0.039 0.000 0.966 17 S CA -0.548 57.619 58.200 -0.055 0.000 0.914 17 S CB -0.440 62.862 63.200 0.170 0.000 0.776 17 S HN 0.618 nan 8.310 nan 0.000 0.523 18 I N 3.670 124.177 120.570 -0.105 0.000 2.337 18 I HA 0.302 4.472 4.170 0.000 0.000 0.291 18 I C -0.294 175.817 176.117 -0.011 0.000 1.046 18 I CA -0.966 60.322 61.300 -0.020 0.000 1.324 18 I CB 0.372 38.376 38.000 0.006 0.000 1.409 18 I HN 0.194 nan 8.210 nan 0.000 0.494 19 I N 7.605 128.183 120.570 0.013 0.000 2.301 19 I HA 0.110 4.280 4.170 0.000 0.000 0.292 19 I C -0.060 176.084 176.117 0.046 0.000 1.046 19 I CA -0.841 60.475 61.300 0.027 0.000 1.282 19 I CB 0.026 38.028 38.000 0.003 0.000 1.409 19 I HN 0.395 nan 8.210 nan 0.000 0.484 20 Y N 7.842 128.146 120.300 0.006 0.000 2.393 20 Y HA 0.271 4.821 4.550 -0.000 0.000 0.338 20 Y C 0.105 176.016 175.900 0.019 0.000 1.029 20 Y CA 0.146 58.264 58.100 0.031 0.000 1.239 20 Y CB 0.359 38.859 38.460 0.067 0.000 1.170 20 Y HN 0.518 nan 8.280 nan 0.000 0.515 21 N N 7.489 125.815 118.700 -0.624 0.000 2.335 21 N HA 0.342 5.082 4.740 0.000 0.000 0.304 21 N C -2.938 172.279 175.510 -0.488 0.000 1.135 21 N CA -1.974 50.852 53.050 -0.373 0.000 0.817 21 N CB 1.562 39.912 38.487 -0.228 0.000 1.294 21 N HN 0.380 nan 8.380 nan 0.000 0.497 22 P HA 0.007 nan 4.420 nan 0.000 0.261 22 P C 0.878 178.089 177.300 -0.148 0.000 1.173 22 P CA 1.098 64.144 63.100 -0.090 0.000 0.760 22 P CB 0.207 31.883 31.700 -0.040 0.000 0.783 23 G N 2.082 110.820 108.800 -0.103 0.000 2.225 23 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 23 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 23 G C 0.078 174.901 174.900 -0.127 0.000 0.988 23 G CA -0.214 44.829 45.100 -0.094 0.000 0.625 23 G HN 0.494 nan 8.290 nan 0.000 0.527 24 D N 0.226 120.448 120.400 -0.297 0.000 2.399 24 D HA 0.449 5.089 4.640 0.000 0.000 0.241 24 D C 0.504 176.808 176.300 0.008 0.000 1.133 24 D CA 0.231 54.076 54.000 -0.258 0.000 0.890 24 D CB 1.660 42.132 40.800 -0.547 0.000 1.201 24 D HN 0.208 nan 8.370 nan 0.000 0.432 25 V N 3.394 123.332 119.914 0.040 0.000 2.384 25 V HA 0.405 4.525 4.120 0.000 0.000 0.287 25 V C 0.333 176.508 176.094 0.135 0.000 1.020 25 V CA -0.755 61.604 62.300 0.099 0.000 0.850 25 V CB 1.027 32.858 31.823 0.013 0.000 0.987 25 V HN 0.365 nan 8.190 nan 0.000 0.436 26 I N 1.541 122.258 120.570 0.245 0.000 2.646 26 I HA 0.830 5.000 4.170 0.000 0.000 0.299 26 I C -0.360 175.832 176.117 0.124 0.000 1.036 26 I CA -0.300 61.120 61.300 0.200 0.000 1.074 26 I CB 2.638 40.811 38.000 0.288 0.000 1.258 26 I HN 0.425 nan 8.210 nan 0.000 0.430 27 T N 6.401 120.981 114.554 0.045 0.000 2.829 27 T HA 0.658 5.008 4.350 0.000 0.000 0.280 27 T C -0.293 174.431 174.700 0.041 0.000 0.999 27 T CA -0.348 61.759 62.100 0.012 0.000 0.983 27 T CB 1.480 70.308 68.868 -0.067 0.000 0.968 27 T HN 0.427 nan 8.240 nan 0.000 0.446 28 I N 2.521 123.108 120.570 0.028 0.000 2.465 28 I HA 0.569 4.739 4.170 0.000 0.000 0.291 28 I C -0.829 175.304 176.117 0.027 0.000 1.014 28 I CA -1.174 60.139 61.300 0.023 0.000 1.093 28 I CB 2.140 40.117 38.000 -0.039 0.000 1.267 28 I HN 0.241 nan 8.210 nan 0.000 0.431 29 V N 4.837 124.773 119.914 0.037 0.000 2.483 29 V HA 0.725 4.845 4.120 0.000 0.000 0.297 29 V C -0.057 176.038 176.094 0.001 0.000 1.027 29 V CA -0.481 61.829 62.300 0.016 0.000 0.855 29 V CB 1.639 33.480 31.823 0.030 0.000 0.995 29 V HN 0.841 nan 8.190 nan 0.000 0.424 30 A N 3.912 126.702 122.820 -0.049 0.000 2.342 30 A HA 1.015 5.335 4.320 0.000 0.000 0.323 30 A C -0.237 177.259 177.584 -0.146 0.000 1.125 30 A CA -0.209 51.778 52.037 -0.085 0.000 0.785 30 A CB 1.658 20.561 19.000 -0.161 0.000 1.221 30 A HN 1.466 nan 8.150 nan 0.000 0.463 31 A N 1.008 123.766 122.820 -0.102 0.000 2.539 31 A HA 1.012 5.332 4.320 0.000 0.000 0.296 31 A C 0.119 177.679 177.584 -0.040 0.000 1.073 31 A CA 0.043 52.001 52.037 -0.131 0.000 0.700 31 A CB 1.342 20.295 19.000 -0.080 0.000 1.296 31 A HN 2.829 nan 8.150 nan 0.000 0.405 32 G N -0.943 107.735 108.800 -0.203 0.000 2.316 32 G HA2 0.283 4.243 3.960 0.000 0.000 0.349 32 G HA3 0.283 4.243 3.960 0.000 0.000 0.349 32 G C -1.689 173.014 174.900 -0.328 0.000 1.274 32 G CA -0.461 44.557 45.100 -0.137 0.000 1.018 32 G HN 1.309 nan 8.290 nan 0.000 0.486 33 W N -0.048 121.442 121.300 0.317 0.000 2.957 33 W HA 0.774 5.434 4.660 0.000 0.000 0.336 33 W C 0.187 176.750 176.519 0.073 0.000 1.087 33 W CA -0.042 57.449 57.345 0.243 0.000 1.235 33 W CB 2.512 32.029 29.460 0.096 0.000 1.399 33 W HN 1.288 nan 8.180 nan 0.000 0.480 34 A N 1.692 124.723 122.820 0.352 0.000 2.593 34 A HA 0.875 5.195 4.320 0.000 0.000 0.290 34 A C -1.322 176.451 177.584 0.315 0.000 1.126 34 A CA -0.728 51.335 52.037 0.044 0.000 0.695 34 A CB 2.064 20.788 19.000 -0.459 0.000 1.290 34 A HN 0.404 nan 8.150 nan 0.000 0.414 35 S N -1.203 114.594 115.700 0.162 0.000 2.549 35 S HA 0.561 5.031 4.470 0.000 0.000 0.280 35 S C -0.364 174.346 174.600 0.184 0.000 1.109 35 S CA -0.279 58.100 58.200 0.299 0.000 0.905 35 S CB 0.922 64.200 63.200 0.130 0.000 1.081 35 S HN 1.364 nan 8.310 nan 0.000 0.477 36 Y N 2.165 122.606 120.300 0.235 0.000 2.461 36 Y HA 0.631 5.181 4.550 0.000 0.000 0.277 36 Y C 1.207 177.118 175.900 0.019 0.000 1.182 36 Y CA 0.278 58.441 58.100 0.105 0.000 1.276 36 Y CB -0.127 38.315 38.460 -0.030 0.000 1.087 36 Y HN 0.786 nan 8.280 nan 0.000 0.519 37 G N -0.598 108.038 108.800 -0.273 0.000 4.460 37 G HA2 -0.023 3.937 3.960 0.000 0.000 0.182 37 G HA3 -0.023 3.937 3.960 0.000 0.000 0.182 37 G C -2.276 172.519 174.900 -0.175 0.000 1.512 37 G CA -0.467 44.522 45.100 -0.185 0.000 0.856 37 G HN 0.205 nan 8.290 nan 0.000 0.289 38 P HA 0.187 nan 4.420 nan 0.000 0.269 38 P C 1.338 178.592 177.300 -0.077 0.000 1.211 38 P CA 1.276 64.324 63.100 -0.087 0.000 0.781 38 P CB 0.748 32.482 31.700 0.057 0.000 0.877 39 T N -1.899 112.606 114.554 -0.081 0.000 2.881 39 T HA -0.156 4.194 4.350 0.000 0.000 0.270 39 T C 0.917 175.503 174.700 -0.189 0.000 1.068 39 T CA 0.688 62.722 62.100 -0.109 0.000 1.131 39 T CB -0.451 68.362 68.868 -0.092 0.000 0.871 39 T HN 0.460 nan 8.240 nan 0.000 0.479 40 Q N 1.160 120.795 119.800 -0.275 0.000 2.524 40 Q HA 0.236 4.576 4.340 0.000 0.000 0.246 40 Q C -0.663 174.911 176.000 -0.710 0.000 1.063 40 Q CA 0.194 55.661 55.803 -0.559 0.000 0.945 40 Q CB 0.443 28.747 28.738 -0.723 0.000 1.292 40 Q HN 0.398 nan 8.270 nan 0.000 0.518 41 K N 1.337 121.261 120.400 -0.794 0.000 2.435 41 K HA 0.462 4.782 4.320 0.000 0.000 0.251 41 K C -1.375 175.033 176.600 -0.320 0.000 0.954 41 K CA -0.742 55.321 56.287 -0.373 0.000 0.820 41 K CB 1.643 34.097 32.500 -0.076 0.000 1.292 41 K HN 0.557 nan 8.250 nan 0.000 0.436 42 W N 0.251 121.837 121.300 0.477 0.000 2.950 42 W HA 0.375 5.035 4.660 0.000 0.000 0.340 42 W C 0.228 177.104 176.519 0.595 0.000 1.139 42 W CA -1.002 56.665 57.345 0.536 0.000 1.188 42 W CB 1.878 31.562 29.460 0.374 0.000 1.426 42 W HN 0.777 nan 8.180 nan 0.000 0.531 43 G N 1.286 110.399 108.800 0.521 0.000 2.508 43 G HA2 0.278 4.238 3.960 0.000 0.000 0.278 43 G HA3 0.278 4.238 3.960 0.000 0.000 0.278 43 G C -1.850 173.081 174.900 0.051 0.000 1.389 43 G CA -0.738 44.406 45.100 0.073 0.000 1.050 43 G HN 0.109 nan 8.290 nan 0.000 0.522 44 P HA -0.004 nan 4.420 nan 0.000 0.234 44 P C 1.227 178.371 177.300 -0.261 0.000 1.167 44 P CA 0.910 63.495 63.100 -0.858 0.000 0.763 44 P CB 0.204 31.315 31.700 -0.981 0.000 0.835 45 Q N -0.858 118.899 119.800 -0.072 0.000 2.451 45 Q HA 0.215 4.555 4.340 0.000 0.000 0.206 45 Q C 1.174 177.286 176.000 0.186 0.000 0.947 45 Q CA 0.438 56.282 55.803 0.067 0.000 0.937 45 Q CB -0.173 28.634 28.738 0.114 0.000 1.025 45 Q HN 0.196 nan 8.270 nan 0.000 0.511 46 G N 1.899 110.811 108.800 0.188 0.000 2.593 46 G HA2 -0.266 3.694 3.960 0.000 0.000 0.237 46 G HA3 -0.266 3.694 3.960 0.000 0.000 0.237 46 G C -1.004 173.894 174.900 -0.002 0.000 1.312 46 G CA -0.208 44.971 45.100 0.133 0.000 0.896 46 G HN 0.315 nan 8.290 nan 0.000 0.574 47 D N 0.438 120.610 120.400 -0.381 0.000 2.427 47 D HA 0.434 5.074 4.640 0.000 0.000 0.226 47 D C 1.784 177.708 176.300 -0.626 0.000 1.076 47 D CA -0.299 53.324 54.000 -0.629 0.000 0.849 47 D CB 0.639 40.755 40.800 -1.139 0.000 1.052 47 D HN 0.670 nan 8.370 nan 0.000 0.515 48 R N 2.504 122.536 120.500 -0.781 0.000 2.280 48 R HA 0.022 4.362 4.340 0.000 0.000 0.207 48 R C 0.742 176.637 176.300 -0.675 0.000 1.043 48 R CA 0.902 56.124 56.100 -1.464 0.000 1.006 48 R CB 0.027 29.676 30.300 -1.085 0.000 0.885 48 R HN 0.344 nan 8.270 nan 0.000 0.467 49 E N 0.008 120.016 120.200 -0.319 0.000 2.385 49 E HA -0.040 4.310 4.350 0.000 0.000 0.194 49 E C -0.370 176.189 176.600 -0.067 0.000 1.013 49 E CA 0.064 56.392 56.400 -0.120 0.000 0.866 49 E CB 0.147 29.848 29.700 0.001 0.000 0.832 49 E HN 0.339 nan 8.360 nan 0.000 0.500 50 H N 1.627 120.557 119.070 -0.234 0.000 2.580 50 H HA 0.128 4.684 4.556 0.000 0.000 0.322 50 H C -2.082 173.162 175.328 -0.141 0.000 1.082 50 H CA -2.238 53.689 56.048 -0.202 0.000 1.383 50 H CB 0.671 30.204 29.762 -0.381 0.000 1.450 50 H HN -0.083 nan 8.280 nan 0.000 0.505 51 P HA 0.030 nan 4.420 nan 0.000 0.272 51 P C -0.554 176.629 177.300 -0.194 0.000 1.230 51 P CA -0.338 62.610 63.100 -0.253 0.000 0.788 51 P CB 0.823 32.362 31.700 -0.268 0.000 0.949 52 D N 1.167 121.525 120.400 -0.070 0.000 2.339 52 D HA 0.051 4.691 4.640 0.000 0.000 0.241 52 D C 0.001 176.290 176.300 -0.019 0.000 1.183 52 D CA 0.018 54.010 54.000 -0.013 0.000 0.859 52 D CB 0.361 41.191 40.800 0.050 0.000 1.067 52 D HN 0.200 nan 8.370 nan 0.000 0.484 53 Q N 2.398 122.188 119.800 -0.017 0.000 2.225 53 Q HA 0.385 4.725 4.340 0.000 0.000 0.259 53 Q C 0.537 176.562 176.000 0.041 0.000 0.872 53 Q CA -0.337 55.465 55.803 -0.002 0.000 1.042 53 Q CB 0.871 29.601 28.738 -0.014 0.000 1.142 53 Q HN 0.700 nan 8.270 nan 0.000 0.463 54 G N 0.913 109.767 108.800 0.091 0.000 2.237 54 G HA2 -0.179 3.781 3.960 0.000 0.000 0.153 54 G HA3 -0.179 3.781 3.960 0.000 0.000 0.153 54 G C -0.177 174.757 174.900 0.057 0.000 1.039 54 G CA -0.691 44.489 45.100 0.133 0.000 0.719 54 G HN 0.254 nan 8.290 nan 0.000 0.491 55 L N 0.376 121.605 121.223 0.010 0.000 2.483 55 L HA 0.273 4.613 4.340 0.000 0.000 0.275 55 L C 2.470 179.186 176.870 -0.256 0.000 1.220 55 L CA 0.079 54.855 54.840 -0.105 0.000 0.833 55 L CB 0.357 42.352 42.059 -0.106 0.000 1.102 55 L HN 0.378 nan 8.230 nan 0.000 0.490 56 I N -1.079 119.403 120.570 -0.148 0.000 2.756 56 I HA -0.054 4.116 4.170 0.000 0.000 0.262 56 I C 0.822 176.795 176.117 -0.240 0.000 1.225 56 I CA 0.606 61.815 61.300 -0.150 0.000 1.472 56 I CB -0.094 37.896 38.000 -0.016 0.000 1.094 56 I HN 0.440 nan 8.210 nan 0.000 0.454 57 C N 2.067 121.211 119.300 -0.258 0.000 2.407 57 C HA 0.433 4.893 4.460 0.000 0.000 0.328 57 C C 1.359 176.216 174.990 -0.221 0.000 1.137 57 C CA -0.589 58.293 59.018 -0.227 0.000 1.390 57 C CB 0.188 27.845 27.740 -0.139 0.000 1.989 57 C HN 0.376 nan 8.230 nan 0.000 0.432 58 H N 1.376 120.409 119.070 -0.063 0.000 2.547 58 H HA 0.035 4.591 4.556 0.000 0.000 0.272 58 H C 0.878 176.142 175.328 -0.106 0.000 0.989 58 H CA 1.003 57.008 56.048 -0.072 0.000 1.214 58 H CB 0.294 30.025 29.762 -0.052 0.000 1.389 58 H HN 0.707 nan 8.280 nan 0.000 0.577 59 D N 0.264 120.647 120.400 -0.029 0.000 2.342 59 D HA 0.294 4.934 4.640 0.000 0.000 0.221 59 D C 0.474 176.654 176.300 -0.201 0.000 1.101 59 D CA 0.129 54.069 54.000 -0.099 0.000 0.837 59 D CB 0.635 41.393 40.800 -0.070 0.000 0.938 59 D HN 0.241 nan 8.370 nan 0.000 0.508 60 A N -0.121 122.565 122.820 -0.224 0.000 2.527 60 A HA 0.586 4.906 4.320 0.000 0.000 0.293 60 A C -0.893 176.517 177.584 -0.289 0.000 1.117 60 A CA -0.651 51.201 52.037 -0.309 0.000 0.723 60 A CB 1.113 19.994 19.000 -0.198 0.000 1.313 60 A HN -0.120 nan 8.150 nan 0.000 0.411 61 F N -0.110 119.772 119.950 -0.114 0.000 2.403 61 F HA 0.392 4.919 4.527 0.000 0.000 0.320 61 F C 1.322 176.981 175.800 -0.235 0.000 1.176 61 F CA -0.737 57.173 58.000 -0.150 0.000 1.206 61 F CB 0.591 39.508 39.000 -0.139 0.000 1.235 61 F HN 0.602 nan 8.300 nan 0.000 0.565 62 C N 2.462 121.714 119.300 -0.080 0.000 2.590 62 C HA 0.396 4.856 4.460 0.000 0.000 0.411 62 C C 1.290 176.007 174.990 -0.456 0.000 1.420 62 C CA 0.959 59.755 59.018 -0.371 0.000 1.643 62 C CB -1.417 25.983 27.740 -0.566 0.000 2.528 62 C HN 1.153 nan 8.230 nan 0.000 0.606 63 G N 4.140 112.615 108.800 -0.541 0.000 2.176 63 G HA2 0.031 3.991 3.960 0.000 0.000 0.253 63 G HA3 0.031 3.991 3.960 0.000 0.000 0.253 63 G C 0.212 174.970 174.900 -0.237 0.000 0.979 63 G CA 0.248 45.016 45.100 -0.554 0.000 0.641 63 G HN 1.644 nan 8.290 nan 0.000 0.530 64 A N -0.537 122.168 122.820 -0.191 0.000 2.287 64 A HA 0.803 5.123 4.320 0.000 0.000 0.273 64 A C 0.216 177.786 177.584 -0.024 0.000 1.091 64 A CA -0.031 51.974 52.037 -0.052 0.000 0.817 64 A CB 0.898 19.860 19.000 -0.062 0.000 1.069 64 A HN 1.396 nan 8.150 nan 0.000 0.492 65 L N 1.676 122.895 121.223 -0.008 0.000 2.292 65 L HA 0.601 4.941 4.340 0.000 0.000 0.284 65 L C 0.030 176.879 176.870 -0.035 0.000 1.065 65 L CA 0.127 55.002 54.840 0.058 0.000 0.806 65 L CB 1.219 43.268 42.059 -0.017 0.000 1.175 65 L HN 0.839 nan 8.230 nan 0.000 0.431 66 V N 3.176 123.083 119.914 -0.012 0.000 3.156 66 V HA 0.793 4.913 4.120 0.000 0.000 0.311 66 V C -0.607 175.450 176.094 -0.061 0.000 1.208 66 V CA -0.831 61.430 62.300 -0.066 0.000 1.063 66 V CB 2.019 33.799 31.823 -0.071 0.000 1.098 66 V HN 1.000 nan 8.190 nan 0.000 0.452 67 M N 0.135 119.676 119.600 -0.098 0.000 2.569 67 M HA 0.729 5.209 4.480 0.000 0.000 0.279 67 M C -1.510 174.734 176.300 -0.093 0.000 1.253 67 M CA -0.792 54.446 55.300 -0.104 0.000 0.867 67 M CB 2.611 35.115 32.600 -0.160 0.000 1.727 67 M HN 0.607 nan 8.290 nan 0.000 0.467 68 K N 1.781 122.134 120.400 -0.079 0.000 2.259 68 K HA 0.731 5.051 4.320 0.000 0.000 0.252 68 K C -1.463 175.101 176.600 -0.060 0.000 0.936 68 K CA -0.641 55.610 56.287 -0.060 0.000 0.810 68 K CB 2.794 35.267 32.500 -0.045 0.000 1.143 68 K HN 0.682 nan 8.250 nan 0.000 0.427 69 I N 2.662 123.210 120.570 -0.038 0.000 2.354 69 I HA 0.191 4.361 4.170 0.000 0.000 0.286 69 I C 0.964 177.087 176.117 0.011 0.000 1.007 69 I CA 0.007 61.301 61.300 -0.010 0.000 1.167 69 I CB 1.064 39.060 38.000 -0.006 0.000 1.320 69 I HN 0.981 nan 8.210 nan 0.000 0.458 70 G N 6.441 115.247 108.800 0.011 0.000 2.651 70 G HA2 -0.353 3.607 3.960 0.000 0.000 0.315 70 G HA3 -0.353 3.607 3.960 0.000 0.000 0.315 70 G C 0.594 175.493 174.900 -0.001 0.000 1.258 70 G CA 0.326 45.432 45.100 0.010 0.000 1.002 70 G HN 0.630 nan 8.290 nan 0.000 0.551 71 N N 1.738 120.441 118.700 0.005 0.000 2.295 71 N HA 0.305 5.045 4.740 0.000 0.000 0.221 71 N C 1.065 176.575 175.510 -0.000 0.000 1.129 71 N CA 0.875 53.925 53.050 -0.001 0.000 0.836 71 N CB 0.166 38.654 38.487 0.001 0.000 1.040 71 N HN 0.882 nan 8.380 nan 0.000 0.494 72 S N -1.339 114.361 115.700 0.001 0.000 2.596 72 S HA 0.446 4.916 4.470 0.000 0.000 0.260 72 S C 1.016 175.611 174.600 -0.009 0.000 1.336 72 S CA -0.523 57.678 58.200 0.000 0.000 0.993 72 S CB 0.992 64.195 63.200 0.003 0.000 0.923 72 S HN 0.163 nan 8.310 nan 0.000 0.567 73 G N 0.485 109.280 108.800 -0.007 0.000 2.651 73 G HA2 0.447 4.407 3.960 0.000 0.000 0.260 73 G HA3 0.447 4.407 3.960 0.000 0.000 0.260 73 G C 0.268 175.152 174.900 -0.027 0.000 1.216 73 G CA -0.212 44.879 45.100 -0.016 0.000 0.913 73 G HN 1.138 nan 8.290 nan 0.000 0.535 74 T N -1.942 112.588 114.554 -0.041 0.000 2.900 74 T HA 0.486 4.836 4.350 0.000 0.000 0.307 74 T C 0.060 174.725 174.700 -0.058 0.000 1.065 74 T CA -0.087 61.979 62.100 -0.057 0.000 1.105 74 T CB 0.751 69.576 68.868 -0.071 0.000 0.979 74 T HN 0.318 nan 8.240 nan 0.000 0.544 75 I N 2.625 123.146 120.570 -0.081 0.000 2.534 75 I HA 0.356 4.526 4.170 0.000 0.000 0.288 75 I C -2.635 173.397 176.117 -0.142 0.000 1.077 75 I CA -2.968 58.276 61.300 -0.095 0.000 1.051 75 I CB 2.639 40.572 38.000 -0.112 0.000 1.234 75 I HN 0.416 nan 8.210 nan 0.000 0.425 76 P HA 0.074 nan 4.420 nan 0.000 0.268 76 P C 0.360 177.530 177.300 -0.217 0.000 1.204 76 P CA -0.033 62.972 63.100 -0.159 0.000 0.768 76 P CB 1.091 32.704 31.700 -0.145 0.000 0.842 77 V N 1.524 121.319 119.914 -0.198 0.000 2.908 77 V HA -0.001 4.119 4.120 0.000 0.000 0.240 77 V C 1.062 177.051 176.094 -0.175 0.000 1.117 77 V CA 0.554 62.723 62.300 -0.218 0.000 1.133 77 V CB -0.956 30.754 31.823 -0.188 0.000 0.857 77 V HN 0.628 nan 8.190 nan 0.000 0.478 78 N N 0.655 119.260 118.700 -0.158 0.000 1.192 78 N HA -0.292 4.448 4.740 0.000 0.000 0.127 78 N C 1.500 176.894 175.510 -0.194 0.000 0.811 78 N CA 2.768 55.724 53.050 -0.157 0.000 0.897 78 N CB -1.402 37.016 38.487 -0.115 0.000 1.110 78 N HN 0.568 nan 8.380 nan 0.000 0.573 79 T N -1.591 112.870 114.554 -0.156 0.000 3.072 79 T HA 0.388 4.738 4.350 0.000 0.000 0.266 79 T C 0.996 175.629 174.700 -0.111 0.000 1.127 79 T CA 1.686 63.693 62.100 -0.155 0.000 1.107 79 T CB -0.335 68.467 68.868 -0.110 0.000 0.910 79 T HN 1.293 nan 8.240 nan 0.000 0.513 80 G N -0.064 108.675 108.800 -0.102 0.000 2.369 80 G HA2 0.380 4.340 3.960 0.000 0.000 0.307 80 G HA3 0.380 4.340 3.960 0.000 0.000 0.307 80 G C -2.202 172.655 174.900 -0.071 0.000 1.327 80 G CA -1.012 44.045 45.100 -0.072 0.000 0.963 80 G HN 0.405 nan 8.290 nan 0.000 0.590 81 L N -0.335 120.861 121.223 -0.046 0.000 2.431 81 L HA 0.699 5.039 4.340 0.000 0.000 0.266 81 L C -1.285 175.672 176.870 0.144 0.000 0.978 81 L CA -0.753 54.070 54.840 -0.028 0.000 0.822 81 L CB 2.500 44.396 42.059 -0.272 0.000 1.310 81 L HN 0.594 nan 8.230 nan 0.000 0.409 82 F N 3.434 123.428 119.950 0.073 0.000 2.427 82 F HA 0.475 5.002 4.527 0.000 0.000 0.348 82 F C 0.517 176.402 175.800 0.142 0.000 1.125 82 F CA -0.488 57.565 58.000 0.089 0.000 0.989 82 F CB 0.664 39.699 39.000 0.057 0.000 1.165 82 F HN 0.465 nan 8.300 nan 0.000 0.442 83 R N 3.679 123.969 120.500 -0.350 0.000 3.188 83 R HA -0.272 4.068 4.340 0.000 0.000 0.247 83 R C -1.415 174.929 176.300 0.074 0.000 0.918 83 R CA 0.747 56.712 56.100 -0.225 0.000 0.629 83 R CB -1.385 28.664 30.300 -0.418 0.000 1.087 83 R HN 0.704 nan 8.270 nan 0.000 0.462 84 W N 1.092 122.369 121.300 -0.039 0.000 2.469 84 W HA 0.494 5.154 4.660 -0.000 0.000 0.320 84 W C -0.477 176.062 176.519 0.034 0.000 1.086 84 W CA -0.623 56.724 57.345 0.004 0.000 1.211 84 W CB 1.119 30.575 29.460 -0.006 0.000 1.298 84 W HN -0.030 nan 8.180 nan 0.000 0.525 85 V N 6.360 125.947 119.914 -0.545 0.000 2.495 85 V HA 0.670 4.790 4.120 0.000 0.000 0.298 85 V C 0.523 175.808 176.094 -1.349 0.000 1.031 85 V CA -1.131 60.825 62.300 -0.573 0.000 0.871 85 V CB 0.627 32.289 31.823 -0.269 0.000 0.988 85 V HN 0.781 nan 8.190 nan 0.000 0.432 86 A N 6.567 128.682 122.820 -1.175 0.000 2.366 86 A HA 0.728 5.048 4.320 0.000 0.000 0.249 86 A C -2.152 175.137 177.584 -0.491 0.000 1.084 86 A CA -1.018 50.334 52.037 -1.143 0.000 0.794 86 A CB -0.323 18.216 19.000 -0.769 0.000 1.034 86 A HN 0.714 nan 8.150 nan 0.000 0.491 87 P HA 0.091 nan 4.420 nan 0.000 0.272 87 P C -0.346 176.911 177.300 -0.073 0.000 1.240 87 P CA -0.572 62.441 63.100 -0.146 0.000 0.791 87 P CB 0.287 31.942 31.700 -0.074 0.000 0.978 88 N N 1.580 120.252 118.700 -0.048 0.000 2.345 88 N HA -0.089 4.651 4.740 0.000 0.000 0.243 88 N C 0.366 175.878 175.510 0.003 0.000 1.246 88 N CA 0.714 53.755 53.050 -0.016 0.000 0.863 88 N CB -0.439 38.036 38.487 -0.020 0.000 1.096 88 N HN 0.476 nan 8.380 nan 0.000 0.446 89 N N -1.818 116.894 118.700 0.020 0.000 2.800 89 N HA -0.180 4.560 4.740 0.000 0.000 0.250 89 N C -1.149 174.386 175.510 0.042 0.000 1.078 89 N CA 0.183 53.249 53.050 0.026 0.000 0.804 89 N CB -0.781 37.713 38.487 0.012 0.000 1.135 89 N HN 0.168 nan 8.380 nan 0.000 0.565 90 V N 1.340 121.291 119.914 0.062 0.000 2.394 90 V HA 0.497 4.617 4.120 0.000 0.000 0.282 90 V C 0.260 176.458 176.094 0.173 0.000 1.031 90 V CA -0.014 62.330 62.300 0.074 0.000 0.881 90 V CB 1.457 33.295 31.823 0.024 0.000 0.982 90 V HN 0.234 nan 8.190 nan 0.000 0.451 91 Q N 3.969 123.864 119.800 0.158 0.000 2.702 91 Q HA 0.739 5.079 4.340 0.000 0.000 0.289 91 Q C -0.392 175.687 176.000 0.132 0.000 0.923 91 Q CA -0.463 55.473 55.803 0.222 0.000 0.787 91 Q CB 2.228 31.052 28.738 0.143 0.000 1.476 91 Q HN 1.232 nan 8.270 nan 0.000 0.402 92 G N -0.219 108.659 108.800 0.129 0.000 2.353 92 G HA2 0.411 4.371 3.960 0.000 0.000 0.615 92 G HA3 0.411 4.371 3.960 0.000 0.000 0.615 92 G C -0.941 173.998 174.900 0.065 0.000 1.280 92 G CA -0.325 44.817 45.100 0.069 0.000 1.000 92 G HN 1.263 nan 8.290 nan 0.000 0.516 93 A N -0.513 122.317 122.820 0.016 0.000 2.531 93 A HA 0.534 4.854 4.320 0.000 0.000 0.236 93 A C 0.782 178.344 177.584 -0.036 0.000 1.062 93 A CA 0.362 52.387 52.037 -0.020 0.000 0.760 93 A CB -0.150 18.822 19.000 -0.048 0.000 0.995 93 A HN 1.116 nan 8.150 nan 0.000 0.501 94 I N 2.219 122.744 120.570 -0.075 0.000 2.396 94 I HA 0.167 4.337 4.170 0.000 0.000 0.289 94 I C 0.201 176.208 176.117 -0.184 0.000 1.056 94 I CA 0.297 61.527 61.300 -0.118 0.000 1.365 94 I CB 1.012 38.935 38.000 -0.130 0.000 1.407 94 I HN 0.555 nan 8.210 nan 0.000 0.509 95 T N 7.531 122.002 114.554 -0.138 0.000 2.771 95 T HA 0.527 4.877 4.350 0.000 0.000 0.281 95 T C -0.103 174.533 174.700 -0.108 0.000 0.982 95 T CA -0.518 61.503 62.100 -0.132 0.000 0.978 95 T CB 1.056 69.872 68.868 -0.085 0.000 0.930 95 T HN 0.281 nan 8.240 nan 0.000 0.447 96 L N 4.473 125.636 121.223 -0.099 0.000 2.325 96 L HA 0.687 5.027 4.340 0.000 0.000 0.279 96 L C -0.428 176.467 176.870 0.043 0.000 1.054 96 L CA -0.797 54.028 54.840 -0.026 0.000 0.804 96 L CB 0.973 43.034 42.059 0.003 0.000 1.200 96 L HN 0.532 nan 8.230 nan 0.000 0.436 97 I N 1.408 122.031 120.570 0.088 0.000 2.692 97 I HA 0.209 4.379 4.170 0.000 0.000 0.293 97 I C -1.121 175.143 176.117 0.246 0.000 1.200 97 I CA -0.813 60.578 61.300 0.151 0.000 1.036 97 I CB 2.040 40.097 38.000 0.094 0.000 1.258 97 I HN 0.332 nan 8.210 nan 0.000 0.421 98 Y N 4.314 124.739 120.300 0.207 0.000 2.442 98 Y HA 0.148 4.698 4.550 0.000 0.000 0.330 98 Y C 0.479 176.506 175.900 0.212 0.000 1.129 98 Y CA 0.216 58.452 58.100 0.228 0.000 1.365 98 Y CB 0.503 39.079 38.460 0.193 0.000 1.233 98 Y HN 0.546 nan 8.280 nan 0.000 0.529 99 N N 4.951 123.473 118.700 -0.297 0.000 2.401 99 N HA 0.152 4.892 4.740 0.000 0.000 0.255 99 N C -1.447 173.835 175.510 -0.379 0.000 1.110 99 N CA 0.175 53.082 53.050 -0.238 0.000 0.949 99 N CB 0.157 38.507 38.487 -0.229 0.000 1.110 99 N HN 0.722 nan 8.380 nan 0.000 0.490 100 D N 1.225 121.471 120.400 -0.256 0.000 2.643 100 D HA 0.318 4.958 4.640 0.000 0.000 0.283 100 D C -1.092 175.110 176.300 -0.164 0.000 1.242 100 D CA -0.483 53.280 54.000 -0.395 0.000 0.863 100 D CB 1.626 41.927 40.800 -0.832 0.000 1.382 100 D HN 0.072 nan 8.370 nan 0.000 0.444 101 V N 2.377 122.225 119.914 -0.110 0.000 2.555 101 V HA 0.284 4.404 4.120 0.000 0.000 0.286 101 V C -1.906 174.297 176.094 0.180 0.000 1.044 101 V CA -1.106 61.216 62.300 0.037 0.000 1.026 101 V CB 0.825 32.667 31.823 0.032 0.000 0.981 101 V HN 0.467 nan 8.190 nan 0.000 0.480 102 P HA 0.083 nan 4.420 nan 0.000 0.263 102 P C 1.014 178.425 177.300 0.184 0.000 1.175 102 P CA 1.686 64.918 63.100 0.220 0.000 0.761 102 P CB 0.341 32.106 31.700 0.109 0.000 0.794 103 G N 2.210 111.130 108.800 0.200 0.000 2.179 103 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 103 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 103 G C 0.629 175.629 174.900 0.167 0.000 0.977 103 G CA 0.585 45.772 45.100 0.145 0.000 0.641 103 G HN 0.739 nan 8.290 nan 0.000 0.533 104 T N -3.242 111.446 114.554 0.224 0.000 3.182 104 T HA 0.448 4.798 4.350 0.000 0.000 0.277 104 T C 1.366 176.150 174.700 0.140 0.000 1.013 104 T CA 0.488 62.674 62.100 0.143 0.000 0.900 104 T CB -0.053 68.862 68.868 0.079 0.000 1.098 104 T HN 0.233 nan 8.240 nan 0.000 0.543 105 Y N 1.630 121.976 120.300 0.076 0.000 2.516 105 Y HA 0.320 4.870 4.550 0.000 0.000 0.291 105 Y C 2.577 178.504 175.900 0.044 0.000 1.131 105 Y CA 0.407 58.554 58.100 0.079 0.000 1.281 105 Y CB -0.516 37.987 38.460 0.071 0.000 1.013 105 Y HN 0.436 nan 8.280 nan 0.000 0.554 106 G N 0.811 109.717 108.800 0.177 0.000 2.479 106 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 106 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 106 G C 1.353 176.289 174.900 0.060 0.000 1.115 106 G CA 1.248 46.408 45.100 0.099 0.000 0.757 106 G HN 0.491 nan 8.290 nan 0.000 0.560 107 N N 0.266 119.000 118.700 0.056 0.000 2.230 107 N HA 0.042 4.782 4.740 0.000 0.000 0.202 107 N C -0.099 175.413 175.510 0.003 0.000 1.119 107 N CA -0.405 52.660 53.050 0.024 0.000 0.851 107 N CB -0.284 38.218 38.487 0.024 0.000 0.990 107 N HN 0.039 nan 8.380 nan 0.000 0.497 108 N N 0.748 119.452 118.700 0.007 0.000 2.467 108 N HA 0.279 5.019 4.740 0.000 0.000 0.262 108 N C -0.123 175.334 175.510 -0.087 0.000 1.234 108 N CA -0.095 52.926 53.050 -0.049 0.000 0.952 108 N CB 1.170 39.602 38.487 -0.092 0.000 1.158 108 N HN 0.424 nan 8.380 nan 0.000 0.463 109 S N -1.911 113.706 115.700 -0.139 0.000 2.596 109 S HA 0.848 5.318 4.470 0.000 0.000 0.270 109 S C 0.035 174.527 174.600 -0.179 0.000 1.155 109 S CA -0.187 57.937 58.200 -0.127 0.000 0.827 109 S CB 1.486 64.641 63.200 -0.074 0.000 1.130 109 S HN 1.008 nan 8.310 nan 0.000 0.467 110 G N 0.576 109.291 108.800 -0.141 0.000 2.698 110 G HA2 0.370 4.330 3.960 0.000 0.000 0.225 110 G HA3 0.370 4.330 3.960 0.000 0.000 0.225 110 G C -0.269 174.487 174.900 -0.239 0.000 1.345 110 G CA 0.194 45.211 45.100 -0.138 0.000 0.871 110 G HN 2.521 nan 8.290 nan 0.000 0.540 111 S N -1.667 113.886 115.700 -0.245 0.000 2.587 111 S HA 0.792 5.262 4.470 0.000 0.000 0.269 111 S C -1.345 173.120 174.600 -0.225 0.000 1.154 111 S CA -0.836 57.202 58.200 -0.270 0.000 0.824 111 S CB 1.860 65.008 63.200 -0.086 0.000 1.118 111 S HN 1.499 nan 8.310 nan 0.000 0.462 112 F N 1.244 121.234 119.950 0.068 0.000 2.508 112 F HA 0.762 5.289 4.527 0.000 0.000 0.325 112 F C 0.708 176.538 175.800 0.049 0.000 1.090 112 F CA -0.931 57.101 58.000 0.053 0.000 0.945 112 F CB 2.143 41.193 39.000 0.083 0.000 1.156 112 F HN 0.707 nan 8.300 nan 0.000 0.463 113 S N 2.070 117.900 115.700 0.217 0.000 2.462 113 S HA 0.796 5.266 4.470 0.000 0.000 0.294 113 S C -1.152 173.506 174.600 0.097 0.000 1.144 113 S CA -0.395 57.868 58.200 0.105 0.000 1.088 113 S CB 0.547 63.773 63.200 0.043 0.000 1.009 113 S HN 0.393 nan 8.310 nan 0.000 0.484 114 V N 6.138 126.108 119.914 0.093 0.000 2.577 114 V HA 0.494 4.614 4.120 0.000 0.000 0.303 114 V C -0.471 175.685 176.094 0.103 0.000 1.042 114 V CA -1.083 61.307 62.300 0.149 0.000 0.872 114 V CB 2.012 34.021 31.823 0.310 0.000 0.998 114 V HN 0.859 nan 8.190 nan 0.000 0.423 115 N N 4.386 123.144 118.700 0.096 0.000 2.430 115 N HA 0.693 5.433 4.740 0.000 0.000 0.292 115 N C -1.124 174.495 175.510 0.181 0.000 1.051 115 N CA -0.333 52.781 53.050 0.106 0.000 0.917 115 N CB 2.671 41.184 38.487 0.043 0.000 1.164 115 N HN 0.541 nan 8.380 nan 0.000 0.484 116 I N 0.524 121.247 120.570 0.255 0.000 2.533 116 I HA 0.459 4.629 4.170 0.000 0.000 0.290 116 I C 0.348 176.563 176.117 0.163 0.000 1.056 116 I CA -0.825 60.597 61.300 0.204 0.000 1.057 116 I CB 2.270 40.402 38.000 0.219 0.000 1.240 116 I HN 0.391 nan 8.210 nan 0.000 0.423 117 G N 4.409 113.273 108.800 0.108 0.000 2.563 117 G HA2 0.556 4.516 3.960 0.000 0.000 0.302 117 G HA3 0.556 4.516 3.960 0.000 0.000 0.302 117 G C -1.252 173.691 174.900 0.072 0.000 1.301 117 G CA -0.728 44.422 45.100 0.083 0.000 0.965 117 G HN 0.444 nan 8.290 nan 0.000 0.480 118 K N 1.510 121.946 120.400 0.059 0.000 2.234 118 K HA 0.254 4.574 4.320 0.000 0.000 0.282 118 K C -0.598 176.010 176.600 0.013 0.000 1.039 118 K CA -0.552 55.760 56.287 0.041 0.000 0.928 118 K CB 1.300 33.815 32.500 0.024 0.000 1.039 118 K HN 0.464 nan 8.250 nan 0.000 0.470 119 D N 2.077 122.475 120.400 -0.003 0.000 2.423 119 D HA 0.054 4.694 4.640 0.000 0.000 0.255 119 D C 0.259 176.545 176.300 -0.024 0.000 1.174 119 D CA -0.262 53.720 54.000 -0.030 0.000 1.008 119 D CB 0.788 41.546 40.800 -0.071 0.000 1.101 119 D HN 0.335 nan 8.370 nan 0.000 0.516 120 Q N -0.072 119.711 119.800 -0.028 0.000 2.392 120 Q HA 0.298 4.638 4.340 0.000 0.000 0.262 120 Q C -0.011 175.973 176.000 -0.027 0.000 1.003 120 Q CA 0.204 55.993 55.803 -0.023 0.000 0.888 120 Q CB 0.862 29.590 28.738 -0.017 0.000 1.260 120 Q HN 0.462 nan 8.270 nan 0.000 0.435 121 S N 0.000 115.684 115.700 -0.027 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 121 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517