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 2gsg_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPGGSLKL ScAASGFTFR DYYMYWVRQT PEKRLEWVAF DATA SEQUENCE ISNGGGSTYY PDTVKGRFTI SRDNAKNTLY LQMSRLKSED TAMYYcARGR DATA SEQUENCE GYVWFAYWGQ GTTVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.975 176.000 -0.041 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 V N 3.698 123.518 119.914 -0.157 0.000 2.572 2 V HA 0.225 4.345 4.120 -0.001 0.000 0.291 2 V C -0.128 175.943 176.094 -0.038 0.000 1.039 2 V CA 0.400 62.589 62.300 -0.184 0.000 1.055 2 V CB 1.296 32.666 31.823 -0.755 0.000 0.969 2 V HN 0.682 nan 8.190 nan 0.000 0.482 3 Q N 4.546 124.393 119.800 0.078 0.000 2.304 3 Q HA 0.627 4.967 4.340 -0.001 0.000 0.270 3 Q C -1.524 174.555 176.000 0.131 0.000 1.035 3 Q CA -0.574 55.282 55.803 0.089 0.000 0.781 3 Q CB 2.611 31.384 28.738 0.059 0.000 1.261 3 Q HN 0.619 nan 8.270 nan 0.000 0.444 4 L N 2.484 123.782 121.223 0.126 0.000 2.381 4 L HA 0.480 4.819 4.340 -0.001 0.000 0.274 4 L C -0.827 176.105 176.870 0.104 0.000 0.988 4 L CA -0.754 54.160 54.840 0.122 0.000 0.824 4 L CB 2.079 44.222 42.059 0.142 0.000 1.263 4 L HN 0.470 nan 8.230 nan 0.000 0.410 5 Q N 2.558 122.399 119.800 0.068 0.000 2.320 5 Q HA 0.378 4.718 4.340 -0.001 0.000 0.268 5 Q C -1.152 174.900 176.000 0.086 0.000 1.023 5 Q CA -0.442 55.406 55.803 0.075 0.000 0.744 5 Q CB 1.588 30.353 28.738 0.045 0.000 1.246 5 Q HN 0.452 nan 8.270 nan 0.000 0.462 6 E N 1.048 121.328 120.200 0.134 0.000 2.318 6 E HA 0.743 5.093 4.350 -0.001 0.000 0.265 6 E C -0.766 175.917 176.600 0.138 0.000 1.069 6 E CA -0.246 56.268 56.400 0.190 0.000 0.893 6 E CB 1.525 31.390 29.700 0.274 0.000 1.076 6 E HN 0.556 nan 8.360 nan 0.000 0.414 7 S N -0.505 115.279 115.700 0.140 0.000 2.588 7 S HA 0.667 5.137 4.470 -0.001 0.000 0.269 7 S C 0.268 174.901 174.600 0.054 0.000 1.157 7 S CA -0.456 57.793 58.200 0.081 0.000 0.824 7 S CB 1.819 65.058 63.200 0.065 0.000 1.126 7 S HN 0.795 nan 8.310 nan 0.000 0.464 8 G N 0.075 108.885 108.800 0.016 0.000 2.231 8 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.206 8 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.206 8 G C 0.457 175.318 174.900 -0.065 0.000 0.996 8 G CA 0.012 45.096 45.100 -0.026 0.000 0.645 8 G HN 1.172 nan 8.290 nan 0.000 0.498 9 G N -0.337 108.433 108.800 -0.050 0.000 2.653 9 G HA2 0.766 4.725 3.960 -0.001 0.000 0.265 9 G HA3 0.766 4.725 3.960 -0.001 0.000 0.265 9 G C 0.607 175.483 174.900 -0.040 0.000 1.237 9 G CA 0.876 45.939 45.100 -0.063 0.000 0.946 9 G HN 1.766 nan 8.290 nan 0.000 0.522 10 G N -1.968 106.812 108.800 -0.033 0.000 2.343 10 G HA2 0.335 4.294 3.960 -0.001 0.000 0.289 10 G HA3 0.335 4.294 3.960 -0.001 0.000 0.289 10 G C -1.275 173.615 174.900 -0.017 0.000 1.295 10 G CA -1.035 44.053 45.100 -0.020 0.000 0.869 10 G HN 0.738 nan 8.290 nan 0.000 0.522 11 L N 1.132 122.348 121.223 -0.012 0.000 2.281 11 L HA 0.620 4.959 4.340 -0.001 0.000 0.285 11 L C 0.775 177.636 176.870 -0.015 0.000 1.074 11 L CA -0.792 54.044 54.840 -0.007 0.000 0.817 11 L CB 0.804 42.861 42.059 -0.002 0.000 1.168 11 L HN 0.706 nan 8.230 nan 0.000 0.434 12 V N 0.835 120.740 119.914 -0.015 0.000 3.156 12 V HA 0.605 4.724 4.120 -0.001 0.000 0.311 12 V C -0.719 175.370 176.094 -0.010 0.000 1.208 12 V CA -0.944 61.344 62.300 -0.020 0.000 1.063 12 V CB 1.937 33.738 31.823 -0.036 0.000 1.098 12 V HN 0.732 nan 8.190 nan 0.000 0.452 13 Q N 0.345 120.139 119.800 -0.011 0.000 2.297 13 Q HA 0.576 4.916 4.340 -0.001 0.000 0.268 13 Q C -2.737 173.262 176.000 -0.002 0.000 1.045 13 Q CA -1.974 53.826 55.803 -0.005 0.000 0.861 13 Q CB 2.272 31.006 28.738 -0.007 0.000 1.344 13 Q HN 0.583 nan 8.270 nan 0.000 0.452 14 P HA 0.046 nan 4.420 nan 0.000 0.271 14 P C 0.316 177.617 177.300 0.003 0.000 1.216 14 P CA 0.847 63.952 63.100 0.008 0.000 0.776 14 P CB 0.642 32.348 31.700 0.009 0.000 0.881 15 G N 1.299 110.102 108.800 0.004 0.000 2.299 15 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.237 15 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.237 15 G C 0.719 175.615 174.900 -0.008 0.000 1.027 15 G CA -0.041 45.059 45.100 -0.002 0.000 0.619 15 G HN 0.882 nan 8.290 nan 0.000 0.513 16 G N -0.195 108.597 108.800 -0.012 0.000 2.553 16 G HA2 0.564 4.523 3.960 -0.001 0.000 0.278 16 G HA3 0.564 4.523 3.960 -0.001 0.000 0.278 16 G C 0.043 174.923 174.900 -0.034 0.000 1.349 16 G CA 0.906 45.992 45.100 -0.024 0.000 1.037 16 G HN 1.032 nan 8.290 nan 0.000 0.508 17 S N -1.658 114.011 115.700 -0.053 0.000 2.634 17 S HA 0.722 5.192 4.470 -0.001 0.000 0.296 17 S C -1.347 173.188 174.600 -0.107 0.000 1.104 17 S CA -0.377 57.776 58.200 -0.078 0.000 0.920 17 S CB 1.866 65.023 63.200 -0.072 0.000 1.111 17 S HN 0.674 nan 8.310 nan 0.000 0.493 18 L N 1.833 122.961 121.223 -0.159 0.000 2.545 18 L HA 0.601 4.941 4.340 -0.001 0.000 0.258 18 L C -1.610 175.116 176.870 -0.241 0.000 0.942 18 L CA -0.280 54.448 54.840 -0.186 0.000 0.855 18 L CB 1.902 43.831 42.059 -0.217 0.000 1.374 18 L HN 0.656 nan 8.230 nan 0.000 0.411 19 K N 4.343 124.625 120.400 -0.197 0.000 2.376 19 K HA 0.725 5.044 4.320 -0.001 0.000 0.257 19 K C -1.655 174.848 176.600 -0.163 0.000 0.939 19 K CA -0.563 55.607 56.287 -0.195 0.000 0.809 19 K CB 1.153 33.575 32.500 -0.129 0.000 1.121 19 K HN 0.700 nan 8.250 nan 0.000 0.425 20 L N 2.109 123.187 121.223 -0.242 0.000 2.344 20 L HA 0.506 4.846 4.340 -0.001 0.000 0.272 20 L C -0.153 176.773 176.870 0.095 0.000 1.035 20 L CA -0.823 53.912 54.840 -0.176 0.000 0.807 20 L CB 1.946 43.709 42.059 -0.493 0.000 1.237 20 L HN 0.628 nan 8.230 nan 0.000 0.442 21 S N 0.126 115.952 115.700 0.210 0.000 2.599 21 S HA 0.562 5.032 4.470 -0.001 0.000 0.294 21 S C -1.273 173.487 174.600 0.266 0.000 1.094 21 S CA -0.588 57.756 58.200 0.240 0.000 0.931 21 S CB 2.223 65.533 63.200 0.183 0.000 1.093 21 S HN 0.721 nan 8.310 nan 0.000 0.488 22 c N 2.477 121.136 118.600 0.098 0.000 2.522 22 c HA 0.793 5.362 4.570 -0.001 0.000 0.344 22 c C -0.149 173.875 174.090 -0.111 0.000 1.104 22 c CA -0.454 55.898 56.329 0.038 0.000 1.317 22 c CB -0.815 41.658 42.510 -0.063 0.000 1.896 22 c HN 0.991 nan 8.230 nan 0.000 0.443 23 A N 4.670 127.436 122.820 -0.089 0.000 2.320 23 A HA 0.791 5.110 4.320 -0.001 0.000 0.287 23 A C 0.326 177.818 177.584 -0.152 0.000 1.181 23 A CA 0.308 52.248 52.037 -0.162 0.000 0.831 23 A CB 0.481 19.421 19.000 -0.100 0.000 1.102 23 A HN 1.896 nan 8.150 nan 0.000 0.513 24 A N 2.435 125.075 122.820 -0.299 0.000 2.337 24 A HA 0.925 5.244 4.320 -0.001 0.000 0.331 24 A C 0.198 177.605 177.584 -0.296 0.000 1.137 24 A CA 0.148 52.053 52.037 -0.220 0.000 0.807 24 A CB 1.012 19.855 19.000 -0.261 0.000 1.250 24 A HN 2.192 nan 8.150 nan 0.000 0.468 25 S N -1.002 114.598 115.700 -0.167 0.000 2.615 25 S HA 0.673 5.143 4.470 -0.001 0.000 0.268 25 S C 0.355 174.957 174.600 0.002 0.000 1.146 25 S CA 0.155 58.253 58.200 -0.171 0.000 0.818 25 S CB 0.755 63.898 63.200 -0.096 0.000 1.111 25 S HN 2.642 nan 8.310 nan 0.000 0.465 26 G N 0.017 108.813 108.800 -0.006 0.000 2.159 26 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.256 26 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.256 26 G C -0.139 174.882 174.900 0.201 0.000 0.977 26 G CA 0.755 45.908 45.100 0.088 0.000 0.652 26 G HN 2.097 nan 8.290 nan 0.000 0.531 27 F N -2.879 117.031 119.950 -0.066 0.000 2.807 27 F HA 0.655 5.181 4.527 -0.001 0.000 0.316 27 F C -0.273 175.565 175.800 0.062 0.000 1.162 27 F CA -0.835 57.138 58.000 -0.045 0.000 0.910 27 F CB 0.466 39.345 39.000 -0.203 0.000 1.314 27 F HN 0.014 nan 8.300 nan 0.000 0.454 28 T N 3.416 118.110 114.554 0.232 0.000 2.855 28 T HA 0.104 4.453 4.350 -0.001 0.000 0.290 28 T C 0.666 175.519 174.700 0.255 0.000 0.941 28 T CA -0.003 62.191 62.100 0.156 0.000 1.030 28 T CB -0.194 68.791 68.868 0.195 0.000 0.935 28 T HN 0.569 nan 8.240 nan 0.000 0.564 29 F N 4.626 124.413 119.950 -0.272 0.000 2.063 29 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 29 F C 2.463 178.335 175.800 0.120 0.000 1.109 29 F CA 1.623 59.512 58.000 -0.184 0.000 1.212 29 F CB -0.103 38.726 39.000 -0.285 0.000 0.973 29 F HN 0.550 nan 8.300 nan 0.000 0.480 30 R N -0.288 120.254 120.500 0.071 0.000 2.293 30 R HA -0.117 4.222 4.340 -0.001 0.000 0.219 30 R C 0.649 176.912 176.300 -0.061 0.000 1.091 30 R CA 1.619 57.694 56.100 -0.042 0.000 1.004 30 R CB -0.861 29.447 30.300 0.012 0.000 0.865 30 R HN 0.255 nan 8.270 nan 0.000 0.469 31 D N -0.336 120.062 120.400 -0.002 0.000 2.328 31 D HA 0.090 4.730 4.640 -0.001 0.000 0.221 31 D C -0.646 175.321 176.300 -0.555 0.000 1.072 31 D CA 0.445 54.291 54.000 -0.257 0.000 0.850 31 D CB 0.141 40.743 40.800 -0.330 0.000 0.922 31 D HN 0.197 nan 8.370 nan 0.000 0.516 32 Y N -0.749 119.494 120.300 -0.095 0.000 2.553 32 Y HA 0.296 4.845 4.550 -0.001 0.000 0.347 32 Y C -0.208 175.641 175.900 -0.085 0.000 1.019 32 Y CA -1.363 56.668 58.100 -0.116 0.000 1.032 32 Y CB 0.780 39.242 38.460 0.004 0.000 1.284 32 Y HN -0.217 nan 8.280 nan 0.000 0.466 33 Y N 2.295 122.633 120.300 0.062 0.000 2.346 33 Y HA 0.352 4.901 4.550 -0.001 0.000 0.330 33 Y C 0.123 175.936 175.900 -0.145 0.000 1.178 33 Y CA -1.075 56.963 58.100 -0.104 0.000 1.331 33 Y CB 0.471 38.949 38.460 0.029 0.000 1.253 33 Y HN 0.322 nan 8.280 nan 0.000 0.529 34 M N 3.519 122.992 119.600 -0.211 0.000 2.602 34 M HA 0.442 4.921 4.480 -0.001 0.000 0.312 34 M C -1.230 174.911 176.300 -0.266 0.000 1.181 34 M CA -1.145 54.085 55.300 -0.117 0.000 0.910 34 M CB 1.904 34.437 32.600 -0.111 0.000 1.723 34 M HN 0.627 nan 8.290 nan 0.000 0.459 35 Y N -1.193 119.167 120.300 0.100 0.000 2.638 35 Y HA 0.582 5.131 4.550 -0.001 0.000 0.339 35 Y C -1.315 174.576 175.900 -0.016 0.000 1.084 35 Y CA -0.822 57.438 58.100 0.267 0.000 1.068 35 Y CB 1.891 40.709 38.460 0.598 0.000 1.294 35 Y HN 0.643 nan 8.280 nan 0.000 0.480 36 W N 0.882 122.452 121.300 0.450 0.000 2.839 36 W HA 0.753 5.412 4.660 -0.001 0.000 0.334 36 W C -1.668 174.979 176.519 0.213 0.000 1.064 36 W CA -0.688 56.830 57.345 0.288 0.000 1.236 36 W CB 2.032 31.658 29.460 0.277 0.000 1.405 36 W HN 0.131 nan 8.180 nan 0.000 0.478 37 V N 4.149 124.276 119.914 0.354 0.000 2.709 37 V HA 0.610 4.729 4.120 -0.001 0.000 0.308 37 V C -0.270 175.980 176.094 0.260 0.000 1.062 37 V CA -1.289 61.116 62.300 0.176 0.000 0.901 37 V CB 1.839 33.554 31.823 -0.180 0.000 1.003 37 V HN 0.586 nan 8.190 nan 0.000 0.425 38 R N 2.959 123.511 120.500 0.087 0.000 2.832 38 R HA 0.811 5.151 4.340 -0.001 0.000 0.271 38 R C -0.981 175.328 176.300 0.016 0.000 0.996 38 R CA -0.915 55.102 56.100 -0.137 0.000 0.977 38 R CB 2.303 32.178 30.300 -0.708 0.000 1.168 38 R HN 0.660 nan 8.270 nan 0.000 0.482 39 Q N 1.853 121.658 119.800 0.008 0.000 2.309 39 Q HA 0.220 4.560 4.340 -0.001 0.000 0.270 39 Q C -0.862 175.142 176.000 0.006 0.000 1.023 39 Q CA -0.652 55.194 55.803 0.072 0.000 0.758 39 Q CB 2.004 30.858 28.738 0.194 0.000 1.247 39 Q HN 0.850 nan 8.270 nan 0.000 0.455 40 T N 0.758 115.317 114.554 0.008 0.000 2.766 40 T HA 0.278 4.627 4.350 -0.001 0.000 0.295 40 T C -1.800 172.914 174.700 0.023 0.000 1.024 40 T CA -1.208 60.898 62.100 0.010 0.000 1.018 40 T CB 0.530 69.408 68.868 0.017 0.000 1.002 40 T HN 0.423 nan 8.240 nan 0.000 0.532 41 P HA -0.049 nan 4.420 nan 0.000 0.219 41 P C 1.199 178.513 177.300 0.022 0.000 1.146 41 P CA 0.808 63.923 63.100 0.025 0.000 0.808 41 P CB 0.056 31.771 31.700 0.025 0.000 0.779 42 E N -0.652 119.560 120.200 0.021 0.000 2.502 42 E HA -0.017 4.333 4.350 -0.001 0.000 0.194 42 E C 0.593 177.203 176.600 0.018 0.000 1.062 42 E CA 0.278 56.689 56.400 0.018 0.000 0.867 42 E CB -0.099 29.611 29.700 0.016 0.000 0.888 42 E HN 0.120 nan 8.360 nan 0.000 0.510 43 K N -0.818 119.595 120.400 0.023 0.000 3.533 43 K HA -0.171 4.149 4.320 -0.001 0.000 0.289 43 K C 0.092 176.708 176.600 0.025 0.000 1.317 43 K CA 0.543 56.844 56.287 0.023 0.000 0.967 43 K CB -1.567 30.940 32.500 0.012 0.000 1.323 43 K HN 0.214 nan 8.250 nan 0.000 0.477 44 R N 1.095 121.612 120.500 0.028 0.000 2.442 44 R HA 0.336 4.676 4.340 -0.001 0.000 0.291 44 R C 0.643 176.973 176.300 0.049 0.000 1.069 44 R CA -0.183 55.937 56.100 0.033 0.000 1.022 44 R CB 0.411 30.730 30.300 0.030 0.000 0.976 44 R HN 0.042 nan 8.270 nan 0.000 0.443 45 L N 2.117 123.377 121.223 0.061 0.000 2.375 45 L HA 0.325 4.664 4.340 -0.001 0.000 0.271 45 L C 0.257 177.189 176.870 0.104 0.000 1.107 45 L CA -0.031 54.866 54.840 0.095 0.000 0.806 45 L CB 1.088 43.213 42.059 0.109 0.000 1.146 45 L HN 0.628 nan 8.230 nan 0.000 0.447 46 E N 2.043 122.315 120.200 0.120 0.000 2.287 46 E HA 0.114 4.463 4.350 -0.001 0.000 0.274 46 E C -1.696 175.022 176.600 0.196 0.000 0.896 46 E CA -0.749 55.735 56.400 0.141 0.000 0.788 46 E CB 1.409 31.159 29.700 0.082 0.000 1.244 46 E HN 0.463 nan 8.360 nan 0.000 0.408 47 W N 5.914 127.278 121.300 0.106 0.000 2.253 47 W HA 0.241 4.900 4.660 -0.001 0.000 0.322 47 W C -0.512 176.168 176.519 0.269 0.000 1.342 47 W CA -0.012 57.442 57.345 0.181 0.000 1.218 47 W CB 0.954 30.589 29.460 0.292 0.000 1.205 47 W HN 0.355 nan 8.180 nan 0.000 0.551 48 V N 4.935 124.630 119.914 -0.365 0.000 3.307 48 V HA 0.476 4.595 4.120 -0.001 0.000 0.244 48 V C 0.684 176.554 176.094 -0.375 0.000 1.196 48 V CA 0.793 62.940 62.300 -0.255 0.000 1.132 48 V CB -0.516 31.455 31.823 0.246 0.000 0.875 48 V HN 0.774 nan 8.190 nan 0.000 0.468 49 A N -0.060 122.566 122.820 -0.324 0.000 2.599 49 A HA 0.715 5.035 4.320 -0.001 0.000 0.294 49 A C -1.991 175.949 177.584 0.594 0.000 1.055 49 A CA -0.352 51.709 52.037 0.040 0.000 0.683 49 A CB 1.565 20.755 19.000 0.316 0.000 1.278 49 A HN 0.271 nan 8.150 nan 0.000 0.412 50 F N 1.136 121.285 119.950 0.331 0.000 2.578 50 F HA 0.864 5.390 4.527 -0.001 0.000 0.311 50 F C -1.363 174.373 175.800 -0.106 0.000 1.094 50 F CA -0.938 57.174 58.000 0.187 0.000 0.923 50 F CB 1.421 40.629 39.000 0.347 0.000 1.230 50 F HN 0.737 nan 8.300 nan 0.000 0.450 51 I N 4.411 124.161 120.570 -1.366 0.000 2.656 51 I HA 0.473 4.643 4.170 -0.001 0.000 0.292 51 I C -0.653 174.692 176.117 -1.286 0.000 1.144 51 I CA -0.490 60.105 61.300 -1.174 0.000 1.038 51 I CB 2.193 39.920 38.000 -0.455 0.000 1.244 51 I HN 0.871 nan 8.210 nan 0.000 0.420 52 S N 4.377 119.511 115.700 -0.944 0.000 2.634 52 S HA 0.254 4.724 4.470 -0.001 0.000 0.261 52 S C 0.900 175.437 174.600 -0.105 0.000 1.271 52 S CA -0.198 57.784 58.200 -0.364 0.000 0.985 52 S CB 0.789 63.914 63.200 -0.125 0.000 0.968 52 S HN 0.829 nan 8.310 nan 0.000 0.568 53 N N 1.220 119.977 118.700 0.094 0.000 2.064 53 N HA -0.168 4.571 4.740 -0.001 0.000 0.200 53 N C 1.435 176.885 175.510 -0.100 0.000 1.028 53 N CA 1.451 54.472 53.050 -0.048 0.000 0.880 53 N CB -0.613 37.834 38.487 -0.065 0.000 1.062 53 N HN 0.842 nan 8.380 nan 0.000 0.454 54 G N -1.216 107.546 108.800 -0.062 0.000 3.284 54 G HA2 0.375 4.334 3.960 -0.001 0.000 0.236 54 G HA3 0.375 4.334 3.960 -0.001 0.000 0.236 54 G C 0.829 175.698 174.900 -0.053 0.000 1.158 54 G CA 0.318 45.388 45.100 -0.050 0.000 0.774 54 G HN 0.509 nan 8.290 nan 0.000 0.545 55 G N -0.751 107.994 108.800 -0.093 0.000 2.162 55 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.260 55 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.260 55 G C 1.334 176.176 174.900 -0.096 0.000 0.976 55 G CA 0.513 45.554 45.100 -0.098 0.000 0.655 55 G HN 1.027 nan 8.290 nan 0.000 0.533 56 G N -0.650 108.099 108.800 -0.084 0.000 2.471 56 G HA2 0.321 4.281 3.960 -0.001 0.000 0.219 56 G HA3 0.321 4.281 3.960 -0.001 0.000 0.219 56 G C 0.660 175.502 174.900 -0.098 0.000 1.125 56 G CA 1.538 46.598 45.100 -0.067 0.000 0.775 56 G HN 1.018 nan 8.290 nan 0.000 0.548 57 S N -0.812 114.790 115.700 -0.163 0.000 2.538 57 S HA 0.630 5.099 4.470 -0.001 0.000 0.288 57 S C -0.454 173.918 174.600 -0.380 0.000 1.108 57 S CA -0.566 57.498 58.200 -0.227 0.000 0.971 57 S CB 2.173 65.315 63.200 -0.096 0.000 1.041 57 S HN 0.472 nan 8.310 nan 0.000 0.483 58 T N 0.387 114.677 114.554 -0.439 0.000 2.909 58 T HA 0.797 5.147 4.350 -0.001 0.000 0.299 58 T C -1.646 172.743 174.700 -0.518 0.000 1.073 58 T CA -0.578 61.257 62.100 -0.441 0.000 0.999 58 T CB 0.996 69.687 68.868 -0.295 0.000 1.098 58 T HN 0.427 nan 8.240 nan 0.000 0.477 59 Y N 0.159 120.394 120.300 -0.109 0.000 2.534 59 Y HA 0.701 5.250 4.550 -0.001 0.000 0.345 59 Y C -1.102 174.718 175.900 -0.133 0.000 1.031 59 Y CA -1.127 57.045 58.100 0.120 0.000 1.022 59 Y CB 2.193 40.933 38.460 0.466 0.000 1.292 59 Y HN 0.799 nan 8.280 nan 0.000 0.459 60 Y N 0.547 121.116 120.300 0.449 0.000 2.588 60 Y HA 0.607 5.156 4.550 -0.001 0.000 0.343 60 Y C -2.645 173.290 175.900 0.058 0.000 1.065 60 Y CA -2.724 55.397 58.100 0.034 0.000 1.038 60 Y CB 1.509 39.979 38.460 0.017 0.000 1.297 60 Y HN 0.324 nan 8.280 nan 0.000 0.467 61 P HA 0.165 nan 4.420 nan 0.000 0.277 61 P C -0.093 177.268 177.300 0.103 0.000 1.240 61 P CA -0.245 62.937 63.100 0.137 0.000 0.798 61 P CB 0.904 32.619 31.700 0.025 0.000 0.979 62 D N -0.092 120.376 120.400 0.113 0.000 2.351 62 D HA -0.101 4.539 4.640 -0.001 0.000 0.216 62 D C 1.488 177.780 176.300 -0.014 0.000 0.968 62 D CA 1.304 55.339 54.000 0.058 0.000 0.899 62 D CB -0.389 40.450 40.800 0.065 0.000 0.907 62 D HN 0.324 nan 8.370 nan 0.000 0.514 63 T N -0.245 114.287 114.554 -0.036 0.000 2.995 63 T HA -0.044 4.305 4.350 -0.001 0.000 0.269 63 T C 1.747 176.312 174.700 -0.224 0.000 1.091 63 T CA 1.044 63.086 62.100 -0.097 0.000 1.128 63 T CB 0.311 69.135 68.868 -0.073 0.000 0.891 63 T HN 0.184 nan 8.240 nan 0.000 0.492 64 V N -2.380 117.363 119.914 -0.284 0.000 3.451 64 V HA 0.463 4.582 4.120 -0.001 0.000 0.288 64 V C 1.811 177.661 176.094 -0.407 0.000 1.502 64 V CA -0.114 61.858 62.300 -0.546 0.000 1.026 64 V CB -0.054 31.224 31.823 -0.907 0.000 0.840 64 V HN 0.142 nan 8.190 nan 0.000 0.437 65 K N 2.102 122.365 120.400 -0.228 0.000 2.097 65 K HA -0.193 4.127 4.320 -0.001 0.000 0.214 65 K C 1.727 178.147 176.600 -0.301 0.000 1.052 65 K CA 2.539 58.690 56.287 -0.227 0.000 0.932 65 K CB -0.667 31.824 32.500 -0.014 0.000 0.716 65 K HN 0.639 nan 8.250 nan 0.000 0.455 66 G N -0.733 107.951 108.800 -0.194 0.000 3.141 66 G HA2 0.008 3.967 3.960 -0.001 0.000 0.218 66 G HA3 0.008 3.967 3.960 -0.001 0.000 0.218 66 G C 1.000 175.817 174.900 -0.138 0.000 1.170 66 G CA -0.290 44.720 45.100 -0.149 0.000 0.769 66 G HN 0.247 nan 8.290 nan 0.000 0.546 67 R N -1.399 118.999 120.500 -0.171 0.000 2.383 67 R HA 0.274 4.613 4.340 -0.001 0.000 0.205 67 R C -0.362 176.044 176.300 0.176 0.000 0.875 67 R CA -0.161 55.916 56.100 -0.039 0.000 1.039 67 R CB 0.507 30.769 30.300 -0.064 0.000 1.267 67 R HN 0.194 nan 8.270 nan 0.000 0.635 68 F N 0.963 120.755 119.950 -0.263 0.000 2.425 68 F HA 0.431 4.957 4.527 -0.001 0.000 0.331 68 F C 0.251 175.864 175.800 -0.311 0.000 1.085 68 F CA -0.961 56.900 58.000 -0.233 0.000 1.028 68 F CB 1.924 40.839 39.000 -0.142 0.000 1.177 68 F HN -0.305 nan 8.300 nan 0.000 0.487 69 T N 4.029 118.623 114.554 0.067 0.000 2.937 69 T HA 0.448 4.798 4.350 -0.001 0.000 0.297 69 T C -0.648 174.197 174.700 0.241 0.000 0.991 69 T CA -0.384 61.801 62.100 0.143 0.000 0.990 69 T CB 1.452 70.351 68.868 0.053 0.000 0.991 69 T HN 0.491 nan 8.240 nan 0.000 0.440 70 I N 3.743 124.569 120.570 0.426 0.000 2.385 70 I HA 0.688 4.857 4.170 -0.001 0.000 0.294 70 I C -0.059 176.202 176.117 0.241 0.000 0.988 70 I CA 0.052 61.550 61.300 0.331 0.000 1.265 70 I CB 0.736 38.935 38.000 0.331 0.000 1.388 70 I HN 0.802 nan 8.210 nan 0.000 0.480 71 S N 7.076 122.946 115.700 0.284 0.000 2.638 71 S HA 0.776 5.246 4.470 -0.001 0.000 0.274 71 S C -1.005 173.798 174.600 0.338 0.000 1.157 71 S CA -1.037 57.309 58.200 0.244 0.000 0.826 71 S CB 2.158 65.483 63.200 0.208 0.000 1.139 71 S HN 0.876 nan 8.310 nan 0.000 0.474 72 R N -0.073 120.599 120.500 0.287 0.000 2.680 72 R HA 0.658 4.997 4.340 -0.001 0.000 0.269 72 R C -2.350 174.141 176.300 0.318 0.000 1.026 72 R CA -0.682 55.612 56.100 0.323 0.000 0.889 72 R CB 1.537 31.958 30.300 0.202 0.000 1.241 72 R HN 0.594 nan 8.270 nan 0.000 0.463 73 D N 1.421 122.040 120.400 0.363 0.000 2.420 73 D HA 0.232 4.872 4.640 -0.001 0.000 0.255 73 D C -0.346 176.109 176.300 0.259 0.000 1.185 73 D CA -0.500 53.665 54.000 0.274 0.000 0.904 73 D CB 0.939 41.923 40.800 0.305 0.000 1.102 73 D HN 0.728 nan 8.370 nan 0.000 0.534 74 N N 1.639 120.500 118.700 0.267 0.000 2.223 74 N HA -0.168 4.571 4.740 -0.001 0.000 0.185 74 N C 1.652 177.260 175.510 0.163 0.000 1.016 74 N CA 0.994 54.239 53.050 0.327 0.000 0.863 74 N CB 0.305 38.908 38.487 0.193 0.000 0.983 74 N HN 0.424 nan 8.380 nan 0.000 0.429 75 A N 1.177 124.053 122.820 0.094 0.000 2.015 75 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 75 A C 1.851 179.433 177.584 -0.003 0.000 1.163 75 A CA 1.214 53.275 52.037 0.039 0.000 0.646 75 A CB -0.001 19.021 19.000 0.037 0.000 0.806 75 A HN 0.184 nan 8.150 nan 0.000 0.448 76 K N -1.312 119.081 120.400 -0.012 0.000 2.358 76 K HA 0.102 4.421 4.320 -0.001 0.000 0.197 76 K C -0.351 176.106 176.600 -0.238 0.000 1.025 76 K CA 0.171 56.413 56.287 -0.075 0.000 1.104 76 K CB 0.238 32.733 32.500 -0.008 0.000 0.855 76 K HN 0.423 nan 8.250 nan 0.000 0.531 77 N N 1.271 119.759 118.700 -0.353 0.000 2.740 77 N HA -0.131 4.608 4.740 -0.001 0.000 0.248 77 N C -1.488 173.265 175.510 -1.263 0.000 1.062 77 N CA 1.201 53.665 53.050 -0.977 0.000 0.704 77 N CB -1.197 36.887 38.487 -0.671 0.000 0.968 77 N HN 0.086 nan 8.380 nan 0.000 0.547 78 T N -0.033 114.029 114.554 -0.820 0.000 2.876 78 T HA 0.622 4.971 4.350 -0.001 0.000 0.289 78 T C -0.415 174.057 174.700 -0.381 0.000 1.014 78 T CA -0.651 61.076 62.100 -0.621 0.000 0.986 78 T CB 2.302 70.858 68.868 -0.520 0.000 1.021 78 T HN 0.172 nan 8.240 nan 0.000 0.458 79 L N 3.015 124.076 121.223 -0.270 0.000 2.331 79 L HA 0.748 5.087 4.340 -0.001 0.000 0.275 79 L C -1.757 175.057 176.870 -0.093 0.000 1.022 79 L CA -0.479 54.370 54.840 0.016 0.000 0.812 79 L CB 0.794 42.934 42.059 0.134 0.000 1.257 79 L HN 0.637 nan 8.230 nan 0.000 0.435 80 Y N 4.105 124.679 120.300 0.457 0.000 2.576 80 Y HA 0.709 5.259 4.550 -0.001 0.000 0.346 80 Y C -1.025 175.030 175.900 0.258 0.000 1.018 80 Y CA -0.934 57.373 58.100 0.345 0.000 1.050 80 Y CB 1.942 40.489 38.460 0.145 0.000 1.280 80 Y HN 0.485 nan 8.280 nan 0.000 0.474 81 L N 2.617 123.828 121.223 -0.020 0.000 2.457 81 L HA 0.479 4.818 4.340 -0.001 0.000 0.266 81 L C -1.196 175.429 176.870 -0.408 0.000 0.979 81 L CA -0.628 53.936 54.840 -0.460 0.000 0.857 81 L CB 1.434 42.641 42.059 -1.420 0.000 1.213 81 L HN 0.656 nan 8.230 nan 0.000 0.418 82 Q N 4.799 124.451 119.800 -0.246 0.000 2.294 82 Q HA 0.596 4.935 4.340 -0.001 0.000 0.257 82 Q C -1.335 174.457 176.000 -0.348 0.000 0.955 82 Q CA 0.394 56.052 55.803 -0.241 0.000 0.936 82 Q CB 1.040 29.704 28.738 -0.123 0.000 1.188 82 Q HN 0.681 nan 8.270 nan 0.000 0.420 83 M N 2.828 122.170 119.600 -0.429 0.000 2.227 83 M HA 0.473 4.953 4.480 -0.001 0.000 0.335 83 M C -0.632 175.579 176.300 -0.148 0.000 1.053 83 M CA -0.574 54.443 55.300 -0.471 0.000 0.973 83 M CB 1.992 34.143 32.600 -0.748 0.000 1.623 83 M HN 0.779 nan 8.290 nan 0.000 0.434 84 S N 1.651 117.366 115.700 0.024 0.000 2.634 84 S HA 0.752 5.221 4.470 -0.001 0.000 0.296 84 S C -0.137 174.496 174.600 0.056 0.000 1.104 84 S CA -1.052 57.157 58.200 0.014 0.000 0.920 84 S CB 1.771 64.969 63.200 -0.003 0.000 1.111 84 S HN 0.792 nan 8.310 nan 0.000 0.493 85 R N 0.047 120.559 120.500 0.019 0.000 3.251 85 R HA -0.125 4.214 4.340 -0.001 0.000 0.249 85 R C -0.582 175.742 176.300 0.040 0.000 0.949 85 R CA 0.308 56.419 56.100 0.018 0.000 0.645 85 R CB -2.067 28.238 30.300 0.008 0.000 1.065 85 R HN 0.643 nan 8.270 nan 0.000 0.452 86 L N 0.728 121.977 121.223 0.043 0.000 2.593 86 L HA -0.093 4.247 4.340 -0.001 0.000 0.287 86 L C 0.897 177.796 176.870 0.049 0.000 1.243 86 L CA 1.080 55.958 54.840 0.062 0.000 0.890 86 L CB 0.217 42.291 42.059 0.025 0.000 1.134 86 L HN 0.227 nan 8.230 nan 0.000 0.502 87 K N 1.511 121.951 120.400 0.066 0.000 2.281 87 K HA 0.325 4.644 4.320 -0.001 0.000 0.242 87 K C 0.755 177.387 176.600 0.053 0.000 0.971 87 K CA -0.777 55.536 56.287 0.044 0.000 0.834 87 K CB 1.889 34.406 32.500 0.028 0.000 1.181 87 K HN 0.417 nan 8.250 nan 0.000 0.435 88 S N 1.225 116.948 115.700 0.038 0.000 2.400 88 S HA -0.154 4.315 4.470 -0.001 0.000 0.232 88 S C 1.190 175.822 174.600 0.053 0.000 1.025 88 S CA 1.492 59.716 58.200 0.041 0.000 0.993 88 S CB -0.175 63.041 63.200 0.028 0.000 0.808 88 S HN 0.547 nan 8.310 nan 0.000 0.478 89 E N 1.209 121.437 120.200 0.048 0.000 2.463 89 E HA -0.070 4.279 4.350 -0.001 0.000 0.201 89 E C 0.951 177.605 176.600 0.089 0.000 1.045 89 E CA 0.613 57.043 56.400 0.050 0.000 0.872 89 E CB -0.131 29.585 29.700 0.027 0.000 0.797 89 E HN 0.386 nan 8.360 nan 0.000 0.538 90 D N -0.124 120.356 120.400 0.134 0.000 2.349 90 D HA -0.019 4.621 4.640 -0.001 0.000 0.224 90 D C -0.082 176.381 176.300 0.272 0.000 1.029 90 D CA 0.399 54.553 54.000 0.256 0.000 0.879 90 D CB 0.028 41.014 40.800 0.310 0.000 0.906 90 D HN 0.017 nan 8.370 nan 0.000 0.528 91 T N 1.522 116.172 114.554 0.161 0.000 2.829 91 T HA 0.430 4.779 4.350 -0.001 0.000 0.293 91 T C 0.266 175.040 174.700 0.123 0.000 0.970 91 T CA 0.103 62.288 62.100 0.141 0.000 1.168 91 T CB 0.727 69.644 68.868 0.081 0.000 0.911 91 T HN 0.174 nan 8.240 nan 0.000 0.535 92 A N 3.890 126.803 122.820 0.155 0.000 2.415 92 A HA 0.639 4.958 4.320 -0.001 0.000 0.294 92 A C -1.357 176.254 177.584 0.046 0.000 1.019 92 A CA -1.000 51.052 52.037 0.024 0.000 0.603 92 A CB 0.780 19.682 19.000 -0.164 0.000 1.382 92 A HN 0.668 nan 8.150 nan 0.000 0.483 93 M N 0.948 120.505 119.600 -0.071 0.000 2.113 93 M HA 0.679 5.158 4.480 -0.001 0.000 0.352 93 M C -1.915 174.243 176.300 -0.237 0.000 1.170 93 M CA -0.069 55.161 55.300 -0.115 0.000 1.053 93 M CB 0.053 32.535 32.600 -0.197 0.000 1.601 93 M HN 0.462 nan 8.290 nan 0.000 0.459 94 Y N 5.066 125.289 120.300 -0.129 0.000 2.328 94 Y HA 0.483 5.033 4.550 -0.001 0.000 0.337 94 Y C -1.222 174.739 175.900 0.101 0.000 1.008 94 Y CA -0.102 58.039 58.100 0.067 0.000 1.129 94 Y CB 0.785 39.301 38.460 0.093 0.000 1.185 94 Y HN 0.575 nan 8.280 nan 0.000 0.476 95 Y N 1.606 122.203 120.300 0.495 0.000 2.429 95 Y HA 0.547 5.096 4.550 -0.001 0.000 0.342 95 Y C 0.048 176.049 175.900 0.170 0.000 1.004 95 Y CA -1.274 57.051 58.100 0.375 0.000 1.075 95 Y CB 1.318 40.036 38.460 0.430 0.000 1.214 95 Y HN 0.633 nan 8.280 nan 0.000 0.455 96 c N 0.784 119.397 118.600 0.022 0.000 2.366 96 c HA 0.994 5.563 4.570 -0.001 0.000 0.345 96 c C 0.094 174.086 174.090 -0.164 0.000 1.209 96 c CA -0.860 55.193 56.329 -0.460 0.000 2.050 96 c CB 0.102 42.152 42.510 -0.767 0.000 2.359 96 c HN 0.952 nan 8.230 nan 0.000 0.527 97 A N 2.575 125.296 122.820 -0.166 0.000 2.475 97 A HA 0.882 5.201 4.320 -0.001 0.000 0.301 97 A C -0.703 176.965 177.584 0.139 0.000 1.059 97 A CA -0.639 51.304 52.037 -0.157 0.000 0.710 97 A CB 1.323 20.009 19.000 -0.523 0.000 1.288 97 A HN 0.973 nan 8.150 nan 0.000 0.408 98 R N 0.959 121.529 120.500 0.117 0.000 2.637 98 R HA 0.586 4.926 4.340 -0.001 0.000 0.291 98 R C 0.197 176.616 176.300 0.199 0.000 0.963 98 R CA -0.088 56.104 56.100 0.153 0.000 0.901 98 R CB 1.859 32.068 30.300 -0.153 0.000 1.160 98 R HN 0.986 nan 8.270 nan 0.000 0.457 99 G N 1.539 110.536 108.800 0.327 0.000 2.522 99 G HA2 0.403 4.362 3.960 -0.001 0.000 0.304 99 G HA3 0.403 4.362 3.960 -0.001 0.000 0.304 99 G C -1.020 173.991 174.900 0.185 0.000 1.210 99 G CA -0.540 44.706 45.100 0.243 0.000 0.960 99 G HN 0.536 nan 8.290 nan 0.000 0.497 100 R N -0.190 120.374 120.500 0.107 0.000 2.605 100 R HA 0.485 4.824 4.340 -0.001 0.000 0.291 100 R C 0.617 176.922 176.300 0.009 0.000 1.226 100 R CA 0.555 56.722 56.100 0.112 0.000 0.981 100 R CB 0.487 30.850 30.300 0.105 0.000 1.215 100 R HN 1.527 nan 8.270 nan 0.000 0.428 101 G N 3.012 111.761 108.800 -0.084 0.000 2.591 101 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.298 101 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.298 101 G C 0.143 174.867 174.900 -0.294 0.000 1.195 101 G CA 0.769 45.722 45.100 -0.245 0.000 0.989 101 G HN 0.663 nan 8.290 nan 0.000 0.551 102 Y N 0.346 120.631 120.300 -0.025 0.000 2.511 102 Y HA 0.401 4.950 4.550 -0.001 0.000 0.279 102 Y C 1.709 177.620 175.900 0.018 0.000 1.157 102 Y CA 0.362 58.451 58.100 -0.020 0.000 1.300 102 Y CB 0.409 38.867 38.460 -0.004 0.000 1.052 102 Y HN 0.246 nan 8.280 nan 0.000 0.529 103 V N 0.549 120.531 119.914 0.113 0.000 2.455 103 V HA -0.094 4.026 4.120 -0.001 0.000 0.273 103 V C 0.349 176.435 176.094 -0.014 0.000 1.045 103 V CA -0.735 61.608 62.300 0.072 0.000 0.976 103 V CB 0.357 32.191 31.823 0.018 0.000 0.993 103 V HN 0.406 nan 8.190 nan 0.000 0.475 104 W N 3.906 124.897 121.300 -0.515 0.000 2.348 104 W HA -0.011 4.649 4.660 -0.001 0.000 0.324 104 W C 1.155 177.051 176.519 -1.039 0.000 1.209 104 W CA 0.793 57.518 57.345 -1.033 0.000 1.275 104 W CB -0.460 27.884 29.460 -1.860 0.000 1.175 104 W HN 0.514 nan 8.180 nan 0.000 0.461 105 F N -0.051 119.812 119.950 -0.146 0.000 2.441 105 F HA 0.516 5.042 4.527 -0.001 0.000 0.337 105 F C 1.175 176.903 175.800 -0.121 0.000 1.182 105 F CA -0.348 57.459 58.000 -0.322 0.000 1.279 105 F CB -0.364 38.317 39.000 -0.531 0.000 1.614 105 F HN -0.105 nan 8.300 nan 0.000 0.574 106 A N 0.744 123.534 122.820 -0.051 0.000 2.016 106 A HA 0.048 4.367 4.320 -0.001 0.000 0.217 106 A C -0.143 177.131 177.584 -0.518 0.000 1.162 106 A CA 1.066 52.956 52.037 -0.245 0.000 0.662 106 A CB -0.176 18.648 19.000 -0.293 0.000 0.812 106 A HN 0.519 nan 8.150 nan 0.000 0.450 107 Y N -2.479 117.854 120.300 0.055 0.000 2.421 107 Y HA 0.497 5.047 4.550 -0.001 0.000 0.339 107 Y C -0.984 174.962 175.900 0.077 0.000 0.996 107 Y CA -1.183 56.974 58.100 0.095 0.000 1.046 107 Y CB 1.123 39.529 38.460 -0.090 0.000 1.226 107 Y HN 0.278 nan 8.280 nan 0.000 0.445 108 W N 1.049 122.423 121.300 0.125 0.000 2.719 108 W HA 0.758 5.417 4.660 -0.001 0.000 0.352 108 W C 0.487 177.079 176.519 0.121 0.000 1.085 108 W CA -1.137 56.254 57.345 0.076 0.000 1.187 108 W CB 1.093 30.508 29.460 -0.075 0.000 1.417 108 W HN 0.672 nan 8.180 nan 0.000 0.557 109 G N 0.205 109.254 108.800 0.414 0.000 2.509 109 G HA2 0.205 4.165 3.960 -0.001 0.000 0.269 109 G HA3 0.205 4.165 3.960 -0.001 0.000 0.269 109 G C 0.274 175.421 174.900 0.411 0.000 1.416 109 G CA -0.261 45.038 45.100 0.332 0.000 1.052 109 G HN 0.390 nan 8.290 nan 0.000 0.542 110 Q N -0.526 119.466 119.800 0.319 0.000 2.402 110 Q HA 0.227 4.566 4.340 -0.001 0.000 0.206 110 Q C 1.157 177.337 176.000 0.300 0.000 0.919 110 Q CA 0.777 56.757 55.803 0.294 0.000 0.923 110 Q CB 0.385 29.228 28.738 0.175 0.000 1.048 110 Q HN 1.168 nan 8.270 nan 0.000 0.515 111 G N 0.986 109.915 108.800 0.214 0.000 2.777 111 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.686 111 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.686 111 G C -0.733 174.148 174.900 -0.031 0.000 1.177 111 G CA -0.016 44.992 45.100 -0.155 0.000 0.775 111 G HN 0.119 nan 8.290 nan 0.000 0.613 112 T N 0.897 115.452 114.554 0.003 0.000 2.881 112 T HA 0.726 5.075 4.350 -0.001 0.000 0.290 112 T C 0.335 175.071 174.700 0.059 0.000 1.000 112 T CA 0.361 62.489 62.100 0.047 0.000 0.978 112 T CB 1.272 70.188 68.868 0.080 0.000 0.997 112 T HN 0.975 nan 8.240 nan 0.000 0.443 113 T N 3.968 118.548 114.554 0.042 0.000 2.771 113 T HA 0.491 4.841 4.350 -0.001 0.000 0.291 113 T C -0.249 174.492 174.700 0.067 0.000 0.954 113 T CA -0.422 61.718 62.100 0.068 0.000 1.045 113 T CB 0.898 69.789 68.868 0.039 0.000 0.917 113 T HN 0.463 nan 8.240 nan 0.000 0.484 114 V N 4.490 124.480 119.914 0.128 0.000 2.357 114 V HA 0.372 4.492 4.120 -0.001 0.000 0.284 114 V C 0.251 176.395 176.094 0.083 0.000 1.018 114 V CA -0.661 61.669 62.300 0.050 0.000 0.841 114 V CB 1.535 33.332 31.823 -0.044 0.000 0.991 114 V HN 0.970 nan 8.190 nan 0.000 0.437 115 T N 4.839 119.417 114.554 0.040 0.000 2.772 115 T HA 0.471 4.821 4.350 -0.001 0.000 0.288 115 T C -0.250 174.467 174.700 0.029 0.000 0.994 115 T CA -0.351 61.773 62.100 0.041 0.000 0.951 115 T CB 1.315 70.200 68.868 0.029 0.000 0.933 115 T HN 0.311 nan 8.240 nan 0.000 0.447 116 V N 3.302 123.240 119.914 0.040 0.000 2.350 116 V HA 0.532 4.651 4.120 -0.001 0.000 0.276 116 V C 0.353 176.462 176.094 0.025 0.000 1.028 116 V CA -0.621 61.697 62.300 0.029 0.000 0.860 116 V CB 1.399 33.248 31.823 0.042 0.000 0.990 116 V HN 0.869 nan 8.190 nan 0.000 0.453 117 S N 3.910 119.619 115.700 0.016 0.000 2.449 117 S HA 0.821 5.290 4.470 -0.001 0.000 0.310 117 S C -0.416 174.191 174.600 0.011 0.000 1.096 117 S CA -0.121 58.087 58.200 0.014 0.000 1.095 117 S CB 1.265 64.472 63.200 0.011 0.000 1.007 117 S HN 0.929 nan 8.310 nan 0.000 0.474 118 S N 0.000 115.707 115.700 0.012 0.000 2.498 118 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 118 S CA 0.000 58.206 58.200 0.010 0.000 1.107 118 S CB 0.000 63.206 63.200 0.009 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517