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_S 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 0.000 177.704 177.584 0.199 0.000 1.274 1 A CA 0.000 52.111 52.037 0.123 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 W N 2.072 123.382 121.300 0.016 0.000 2.915 2 W HA 0.741 5.401 4.660 0.000 0.000 0.337 2 W C -0.731 175.800 176.519 0.019 0.000 1.102 2 W CA -0.359 56.996 57.345 0.018 0.000 1.224 2 W CB 1.591 31.064 29.460 0.021 0.000 1.416 2 W HN 0.830 nan 8.180 nan 0.000 0.503 3 K N 4.442 124.367 120.400 -0.792 0.000 2.482 3 K HA 0.761 5.081 4.320 -0.000 0.000 0.251 3 K C -0.603 175.153 176.600 -1.407 0.000 0.936 3 K CA -0.542 55.238 56.287 -0.845 0.000 0.791 3 K CB 1.634 33.910 32.500 -0.372 0.000 1.213 3 K HN 0.796 nan 8.250 nan 0.000 0.428 4 G N 2.138 110.150 108.800 -1.313 0.000 2.489 4 G HA2 0.231 4.191 3.960 -0.000 0.000 0.305 4 G HA3 0.231 4.191 3.960 -0.000 0.000 0.305 4 G C -1.680 173.111 174.900 -0.182 0.000 1.311 4 G CA -0.716 43.918 45.100 -0.778 0.000 0.813 4 G HN 0.522 nan 8.290 nan 0.000 0.480 5 E N -0.849 119.366 120.200 0.025 0.000 2.191 5 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 5 E C -0.866 175.861 176.600 0.212 0.000 0.948 5 E CA -0.742 55.728 56.400 0.115 0.000 0.802 5 E CB 2.730 32.463 29.700 0.055 0.000 1.137 5 E HN 0.217 nan 8.360 nan 0.000 0.397 6 V N 3.977 124.015 119.914 0.206 0.000 2.334 6 V HA 0.181 4.301 4.120 -0.000 0.000 0.281 6 V C -0.399 175.721 176.094 0.043 0.000 1.016 6 V CA -0.787 61.618 62.300 0.176 0.000 0.832 6 V CB 0.587 32.564 31.823 0.255 0.000 0.999 6 V HN 0.500 nan 8.190 nan 0.000 0.439 7 L N 3.696 124.926 121.223 0.011 0.000 2.380 7 L HA 0.401 4.741 4.340 -0.000 0.000 0.273 7 L C 1.608 178.392 176.870 -0.145 0.000 1.138 7 L CA 0.789 55.581 54.840 -0.080 0.000 0.832 7 L CB 1.017 43.051 42.059 -0.041 0.000 1.124 7 L HN 0.721 nan 8.230 nan 0.000 0.454 8 A N 3.139 125.739 122.820 -0.367 0.000 1.972 8 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 8 A C 1.575 179.027 177.584 -0.221 0.000 1.169 8 A CA 1.746 53.348 52.037 -0.725 0.000 0.635 8 A CB -0.697 17.659 19.000 -1.073 0.000 0.810 8 A HN 0.906 nan 8.150 nan 0.000 0.446 9 N N -0.402 118.258 118.700 -0.066 0.000 2.322 9 N HA -0.026 4.714 4.740 -0.000 0.000 0.194 9 N C -0.146 175.434 175.510 0.117 0.000 1.126 9 N CA 0.061 53.168 53.050 0.094 0.000 0.845 9 N CB -0.640 37.862 38.487 0.025 0.000 0.976 9 N HN 0.224 nan 8.380 nan 0.000 0.475 10 N N 1.669 120.414 118.700 0.074 0.000 2.663 10 N HA 0.010 4.750 4.740 -0.000 0.000 0.250 10 N C 0.688 176.104 175.510 -0.157 0.000 1.129 10 N CA -0.042 53.001 53.050 -0.012 0.000 0.995 10 N CB 0.505 38.996 38.487 0.006 0.000 1.324 10 N HN 0.334 nan 8.380 nan 0.000 0.512 11 E N 2.741 122.702 120.200 -0.397 0.000 2.118 11 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 11 E C 1.354 177.673 176.600 -0.469 0.000 0.992 11 E CA 1.323 57.173 56.400 -0.916 0.000 0.804 11 E CB 0.114 29.363 29.700 -0.751 0.000 0.741 11 E HN 0.658 nan 8.360 nan 0.000 0.458 12 A N 0.432 123.107 122.820 -0.241 0.000 2.015 12 A HA 0.206 4.526 4.320 -0.000 0.000 0.219 12 A C 1.225 178.748 177.584 -0.102 0.000 1.163 12 A CA 1.260 53.213 52.037 -0.140 0.000 0.646 12 A CB -0.705 18.242 19.000 -0.088 0.000 0.806 12 A HN 0.506 nan 8.150 nan 0.000 0.448 13 G N -1.726 107.023 108.800 -0.085 0.000 2.661 13 G HA2 0.090 4.050 3.960 -0.000 0.000 0.685 13 G HA3 0.090 4.050 3.960 -0.000 0.000 0.685 13 G C -0.599 174.293 174.900 -0.013 0.000 1.298 13 G CA -0.069 45.015 45.100 -0.027 0.000 0.855 13 G HN 0.837 nan 8.290 nan 0.000 0.560 14 Q N -0.366 119.438 119.800 0.006 0.000 2.398 14 Q HA 0.584 4.924 4.340 -0.000 0.000 0.251 14 Q C 0.257 176.205 176.000 -0.086 0.000 0.999 14 Q CA -0.427 55.384 55.803 0.013 0.000 0.874 14 Q CB 1.398 30.199 28.738 0.105 0.000 1.215 14 Q HN 1.603 nan 8.270 nan 0.000 0.470 15 V N 4.845 124.711 119.914 -0.080 0.000 2.655 15 V HA 0.400 4.520 4.120 -0.000 0.000 0.300 15 V C -0.003 175.917 176.094 -0.290 0.000 1.044 15 V CA 0.748 62.959 62.300 -0.149 0.000 1.095 15 V CB 0.844 32.617 31.823 -0.083 0.000 0.952 15 V HN 1.037 nan 8.190 nan 0.000 0.485 16 T N 2.309 116.553 114.554 -0.516 0.000 2.937 16 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 16 T C 1.101 175.509 174.700 -0.486 0.000 1.012 16 T CA 0.025 61.518 62.100 -1.012 0.000 0.997 16 T CB 1.415 69.357 68.868 -1.544 0.000 1.136 16 T HN 1.011 nan 8.240 nan 0.000 0.551 17 S N -0.089 115.383 115.700 -0.381 0.000 2.607 17 S HA 0.118 4.588 4.470 -0.000 0.000 0.224 17 S C 0.792 175.369 174.600 -0.038 0.000 0.969 17 S CA -0.350 57.837 58.200 -0.022 0.000 0.927 17 S CB -0.583 62.751 63.200 0.223 0.000 0.772 17 S HN 0.630 nan 8.310 nan 0.000 0.533 18 I N 3.436 123.933 120.570 -0.123 0.000 2.396 18 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 18 I C -0.196 175.907 176.117 -0.023 0.000 1.056 18 I CA -0.750 60.527 61.300 -0.039 0.000 1.365 18 I CB 0.464 38.449 38.000 -0.027 0.000 1.407 18 I HN 0.216 nan 8.210 nan 0.000 0.509 19 I N 7.570 128.143 120.570 0.005 0.000 2.307 19 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 19 I C -0.091 176.049 176.117 0.038 0.000 1.021 19 I CA -0.873 60.440 61.300 0.023 0.000 1.224 19 I CB 0.411 38.414 38.000 0.005 0.000 1.376 19 I HN 0.419 nan 8.210 nan 0.000 0.470 20 Y N 7.833 128.139 120.300 0.009 0.000 2.605 20 Y HA 0.114 4.664 4.550 -0.000 0.000 0.336 20 Y C 0.278 176.190 175.900 0.020 0.000 1.111 20 Y CA 0.479 58.599 58.100 0.034 0.000 1.422 20 Y CB 0.187 38.690 38.460 0.072 0.000 1.193 20 Y HN 0.509 nan 8.280 nan 0.000 0.526 21 N N 7.645 126.060 118.700 -0.475 0.000 2.384 21 N HA 0.323 5.063 4.740 -0.000 0.000 0.301 21 N C -2.908 172.393 175.510 -0.349 0.000 1.133 21 N CA -1.925 50.966 53.050 -0.265 0.000 0.853 21 N CB 1.379 39.760 38.487 -0.177 0.000 1.241 21 N HN 0.358 nan 8.380 nan 0.000 0.502 22 P HA -0.013 nan 4.420 nan 0.000 0.260 22 P C 0.915 178.155 177.300 -0.100 0.000 1.172 22 P CA 1.129 64.208 63.100 -0.036 0.000 0.760 22 P CB 0.131 31.825 31.700 -0.010 0.000 0.773 23 G N 2.190 110.951 108.800 -0.064 0.000 2.225 23 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 23 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 23 G C 0.102 174.927 174.900 -0.125 0.000 0.988 23 G CA -0.190 44.864 45.100 -0.076 0.000 0.625 23 G HN 0.495 nan 8.290 nan 0.000 0.527 24 D N 0.343 120.554 120.400 -0.315 0.000 2.399 24 D HA 0.461 5.101 4.640 -0.000 0.000 0.241 24 D C 0.541 176.798 176.300 -0.072 0.000 1.133 24 D CA 0.252 54.050 54.000 -0.337 0.000 0.890 24 D CB 1.640 42.004 40.800 -0.727 0.000 1.201 24 D HN 0.221 nan 8.370 nan 0.000 0.432 25 V N 3.301 123.213 119.914 -0.004 0.000 2.513 25 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 25 V C 0.353 176.520 176.094 0.122 0.000 1.035 25 V CA -0.738 61.612 62.300 0.083 0.000 0.889 25 V CB 1.358 33.189 31.823 0.013 0.000 0.988 25 V HN 0.389 nan 8.190 nan 0.000 0.440 26 I N 0.917 121.625 120.570 0.229 0.000 2.934 26 I HA 0.854 5.024 4.170 -0.000 0.000 0.306 26 I C -0.563 175.632 176.117 0.130 0.000 1.110 26 I CA -0.418 60.996 61.300 0.190 0.000 1.019 26 I CB 2.804 40.974 38.000 0.283 0.000 1.227 26 I HN 0.441 nan 8.210 nan 0.000 0.434 27 T N 5.156 119.745 114.554 0.058 0.000 2.861 27 T HA 0.672 5.022 4.350 -0.000 0.000 0.287 27 T C -0.498 174.229 174.700 0.045 0.000 1.003 27 T CA -0.373 61.743 62.100 0.026 0.000 0.977 27 T CB 1.608 70.448 68.868 -0.047 0.000 0.996 27 T HN 0.428 nan 8.240 nan 0.000 0.448 28 I N 2.563 123.152 120.570 0.032 0.000 2.498 28 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 28 I C -0.876 175.259 176.117 0.030 0.000 1.032 28 I CA -1.120 60.195 61.300 0.026 0.000 1.073 28 I CB 2.137 40.117 38.000 -0.034 0.000 1.251 28 I HN 0.238 nan 8.210 nan 0.000 0.426 29 V N 4.932 124.871 119.914 0.041 0.000 2.487 29 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 29 V C -0.051 176.049 176.094 0.010 0.000 1.028 29 V CA -0.463 61.850 62.300 0.021 0.000 0.860 29 V CB 1.696 33.539 31.823 0.033 0.000 0.991 29 V HN 0.839 nan 8.190 nan 0.000 0.427 30 A N 3.865 126.661 122.820 -0.040 0.000 2.355 30 A HA 1.021 5.341 4.320 -0.000 0.000 0.317 30 A C -0.274 177.235 177.584 -0.125 0.000 1.094 30 A CA -0.170 51.829 52.037 -0.064 0.000 0.764 30 A CB 1.735 20.656 19.000 -0.133 0.000 1.230 30 A HN 1.438 nan 8.150 nan 0.000 0.448 31 A N 0.785 123.562 122.820 -0.071 0.000 2.527 31 A HA 1.033 5.353 4.320 -0.000 0.000 0.293 31 A C 0.179 177.767 177.584 0.006 0.000 1.117 31 A CA -0.014 51.959 52.037 -0.107 0.000 0.723 31 A CB 1.321 20.285 19.000 -0.061 0.000 1.313 31 A HN 2.840 nan 8.150 nan 0.000 0.411 32 G N -1.428 107.297 108.800 -0.126 0.000 2.316 32 G HA2 0.267 4.227 3.960 -0.000 0.000 0.349 32 G HA3 0.267 4.227 3.960 -0.000 0.000 0.349 32 G C -1.667 173.146 174.900 -0.145 0.000 1.274 32 G CA -0.409 44.673 45.100 -0.029 0.000 1.018 32 G HN 1.324 nan 8.290 nan 0.000 0.486 33 W N -0.017 121.461 121.300 0.297 0.000 2.957 33 W HA 0.792 5.452 4.660 -0.000 0.000 0.336 33 W C 0.206 176.769 176.519 0.074 0.000 1.087 33 W CA 0.040 57.524 57.345 0.231 0.000 1.235 33 W CB 2.515 32.031 29.460 0.094 0.000 1.399 33 W HN 1.338 nan 8.180 nan 0.000 0.480 34 A N 1.617 124.652 122.820 0.358 0.000 2.593 34 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 34 A C -1.380 176.410 177.584 0.342 0.000 1.126 34 A CA -0.735 51.358 52.037 0.093 0.000 0.695 34 A CB 2.042 20.810 19.000 -0.387 0.000 1.290 34 A HN 0.402 nan 8.150 nan 0.000 0.414 35 S N -1.130 114.681 115.700 0.185 0.000 2.541 35 S HA 0.543 5.013 4.470 -0.000 0.000 0.280 35 S C -0.335 174.395 174.600 0.217 0.000 1.112 35 S CA -0.289 58.099 58.200 0.312 0.000 0.925 35 S CB 0.846 64.117 63.200 0.118 0.000 1.067 35 S HN 1.368 nan 8.310 nan 0.000 0.479 36 Y N 2.451 122.924 120.300 0.289 0.000 2.471 36 Y HA 0.595 5.145 4.550 -0.000 0.000 0.286 36 Y C 1.300 177.224 175.900 0.039 0.000 1.188 36 Y CA 0.351 58.541 58.100 0.152 0.000 1.286 36 Y CB -0.145 38.316 38.460 0.001 0.000 1.072 36 Y HN 0.805 nan 8.280 nan 0.000 0.517 37 G N -0.729 107.956 108.800 -0.193 0.000 4.172 37 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.204 37 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.204 37 G C -2.217 172.585 174.900 -0.163 0.000 1.256 37 G CA -0.416 44.593 45.100 -0.150 0.000 0.886 37 G HN 0.261 nan 8.290 nan 0.000 0.344 38 P HA 0.324 nan 4.420 nan 0.000 0.271 38 P C 1.004 178.256 177.300 -0.080 0.000 1.233 38 P CA 0.632 63.668 63.100 -0.106 0.000 0.789 38 P CB 0.463 32.157 31.700 -0.009 0.000 0.951 39 T N -1.376 113.132 114.554 -0.077 0.000 2.759 39 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 39 T C 0.927 175.516 174.700 -0.185 0.000 1.042 39 T CA 1.169 63.206 62.100 -0.106 0.000 1.140 39 T CB -0.322 68.492 68.868 -0.089 0.000 0.864 39 T HN 0.467 nan 8.240 nan 0.000 0.455 40 Q N 0.791 120.430 119.800 -0.269 0.000 2.584 40 Q HA 0.241 4.581 4.340 -0.000 0.000 0.235 40 Q C -0.276 175.321 176.000 -0.672 0.000 1.079 40 Q CA 0.664 56.139 55.803 -0.547 0.000 0.977 40 Q CB 0.442 28.695 28.738 -0.808 0.000 1.293 40 Q HN 0.335 nan 8.270 nan 0.000 0.553 41 K N 0.230 120.182 120.400 -0.748 0.000 2.435 41 K HA 0.473 4.793 4.320 -0.000 0.000 0.251 41 K C -1.302 175.112 176.600 -0.310 0.000 0.954 41 K CA -0.675 55.407 56.287 -0.341 0.000 0.820 41 K CB 1.801 34.284 32.500 -0.028 0.000 1.292 41 K HN 0.464 nan 8.250 nan 0.000 0.436 42 W N 0.322 121.916 121.300 0.490 0.000 2.799 42 W HA 0.396 5.056 4.660 0.000 0.000 0.349 42 W C 0.369 177.180 176.519 0.487 0.000 1.100 42 W CA -1.017 56.630 57.345 0.504 0.000 1.174 42 W CB 1.800 31.473 29.460 0.354 0.000 1.427 42 W HN 0.765 nan 8.180 nan 0.000 0.547 43 G N 1.318 110.330 108.800 0.352 0.000 2.553 43 G HA2 0.224 4.184 3.960 -0.000 0.000 0.278 43 G HA3 0.224 4.184 3.960 -0.000 0.000 0.278 43 G C -1.793 173.113 174.900 0.010 0.000 1.349 43 G CA -0.732 44.324 45.100 -0.075 0.000 1.037 43 G HN 0.124 nan 8.290 nan 0.000 0.508 44 P HA -0.016 nan 4.420 nan 0.000 0.234 44 P C 1.214 178.347 177.300 -0.278 0.000 1.167 44 P CA 0.910 63.494 63.100 -0.861 0.000 0.763 44 P CB 0.211 31.282 31.700 -1.049 0.000 0.835 45 Q N -0.803 118.937 119.800 -0.100 0.000 2.432 45 Q HA 0.210 4.550 4.340 -0.000 0.000 0.205 45 Q C 1.165 177.253 176.000 0.147 0.000 0.945 45 Q CA 0.453 56.276 55.803 0.034 0.000 0.924 45 Q CB -0.194 28.594 28.738 0.084 0.000 1.016 45 Q HN 0.201 nan 8.270 nan 0.000 0.503 46 G N 1.791 110.684 108.800 0.154 0.000 2.642 46 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.231 46 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.231 46 G C -1.024 173.855 174.900 -0.035 0.000 1.338 46 G CA -0.243 44.921 45.100 0.106 0.000 0.883 46 G HN 0.299 nan 8.290 nan 0.000 0.570 47 D N 0.676 120.819 120.400 -0.428 0.000 2.412 47 D HA 0.386 5.026 4.640 -0.000 0.000 0.224 47 D C 1.836 177.721 176.300 -0.691 0.000 1.093 47 D CA -0.359 53.189 54.000 -0.753 0.000 0.850 47 D CB 0.498 40.536 40.800 -1.271 0.000 1.046 47 D HN 0.632 nan 8.370 nan 0.000 0.507 48 R N 2.576 122.609 120.500 -0.779 0.000 2.307 48 R HA 0.070 4.409 4.340 -0.000 0.000 0.199 48 R C 0.479 176.340 176.300 -0.731 0.000 1.000 48 R CA 0.627 55.843 56.100 -1.474 0.000 1.023 48 R CB 0.098 29.828 30.300 -0.950 0.000 0.908 48 R HN 0.350 nan 8.270 nan 0.000 0.473 49 E N 0.206 120.193 120.200 -0.354 0.000 2.400 49 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 49 E C -0.381 176.164 176.600 -0.090 0.000 1.012 49 E CA 0.005 56.317 56.400 -0.146 0.000 0.875 49 E CB 0.139 29.830 29.700 -0.015 0.000 0.859 49 E HN 0.338 nan 8.360 nan 0.000 0.498 50 H N 2.385 121.303 119.070 -0.254 0.000 2.580 50 H HA 0.121 4.677 4.556 -0.000 0.000 0.322 50 H C -2.089 173.149 175.328 -0.149 0.000 1.082 50 H CA -2.033 53.889 56.048 -0.209 0.000 1.383 50 H CB 0.698 30.227 29.762 -0.390 0.000 1.450 50 H HN -0.109 nan 8.280 nan 0.000 0.505 51 P HA 0.021 nan 4.420 nan 0.000 0.271 51 P C -0.519 176.673 177.300 -0.180 0.000 1.218 51 P CA -0.339 62.612 63.100 -0.249 0.000 0.780 51 P CB 0.836 32.383 31.700 -0.256 0.000 0.901 52 D N 1.964 122.334 120.400 -0.052 0.000 2.338 52 D HA 0.011 4.651 4.640 -0.000 0.000 0.255 52 D C 0.210 176.508 176.300 -0.004 0.000 1.237 52 D CA 0.300 54.304 54.000 0.007 0.000 0.883 52 D CB 0.354 41.198 40.800 0.073 0.000 1.087 52 D HN 0.240 nan 8.370 nan 0.000 0.485 53 Q N 2.205 122.006 119.800 0.001 0.000 2.201 53 Q HA 0.366 4.706 4.340 -0.000 0.000 0.236 53 Q C 0.619 176.651 176.000 0.054 0.000 0.857 53 Q CA -0.248 55.561 55.803 0.009 0.000 1.025 53 Q CB 0.951 29.685 28.738 -0.007 0.000 1.124 53 Q HN 0.678 nan 8.270 nan 0.000 0.473 54 G N 0.911 109.781 108.800 0.117 0.000 2.245 54 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.130 54 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.130 54 G C -0.200 174.742 174.900 0.071 0.000 1.040 54 G CA -0.690 44.514 45.100 0.173 0.000 0.713 54 G HN 0.218 nan 8.290 nan 0.000 0.488 55 L N 0.437 121.659 121.223 -0.002 0.000 2.482 55 L HA 0.279 4.618 4.340 -0.000 0.000 0.273 55 L C 2.548 179.255 176.870 -0.271 0.000 1.228 55 L CA 0.120 54.882 54.840 -0.129 0.000 0.827 55 L CB 0.335 42.310 42.059 -0.140 0.000 1.099 55 L HN 0.384 nan 8.230 nan 0.000 0.494 56 I N -1.252 119.229 120.570 -0.148 0.000 2.567 56 I HA -0.094 4.076 4.170 -0.000 0.000 0.257 56 I C 0.826 176.797 176.117 -0.243 0.000 1.184 56 I CA 0.715 61.931 61.300 -0.139 0.000 1.451 56 I CB -0.144 37.854 38.000 -0.004 0.000 1.089 56 I HN 0.443 nan 8.210 nan 0.000 0.441 57 C N 2.117 121.251 119.300 -0.276 0.000 2.383 57 C HA 0.439 4.899 4.460 -0.000 0.000 0.330 57 C C 1.303 176.131 174.990 -0.269 0.000 1.168 57 C CA -0.608 58.261 59.018 -0.249 0.000 1.374 57 C CB 0.418 28.071 27.740 -0.145 0.000 2.014 57 C HN 0.375 nan 8.230 nan 0.000 0.439 58 H N 1.562 120.596 119.070 -0.061 0.000 2.555 58 H HA 0.056 4.612 4.556 -0.000 0.000 0.269 58 H C 0.611 175.876 175.328 -0.104 0.000 0.988 58 H CA 0.837 56.843 56.048 -0.070 0.000 1.178 58 H CB 0.296 30.028 29.762 -0.051 0.000 1.373 58 H HN 0.702 nan 8.280 nan 0.000 0.588 59 D N 0.276 120.653 120.400 -0.039 0.000 2.368 59 D HA 0.338 4.978 4.640 -0.000 0.000 0.218 59 D C 0.417 176.596 176.300 -0.202 0.000 1.112 59 D CA 0.124 54.063 54.000 -0.102 0.000 0.834 59 D CB 0.664 41.422 40.800 -0.069 0.000 0.953 59 D HN 0.256 nan 8.370 nan 0.000 0.505 60 A N -0.211 122.470 122.820 -0.230 0.000 2.594 60 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 60 A C -0.950 176.467 177.584 -0.278 0.000 1.105 60 A CA -0.682 51.167 52.037 -0.313 0.000 0.694 60 A CB 0.984 19.864 19.000 -0.198 0.000 1.291 60 A HN -0.110 nan 8.150 nan 0.000 0.410 61 F N -0.019 119.855 119.950 -0.127 0.000 2.440 61 F HA 0.391 4.918 4.527 -0.000 0.000 0.323 61 F C 1.358 177.000 175.800 -0.264 0.000 1.192 61 F CA -0.633 57.264 58.000 -0.172 0.000 1.252 61 F CB 0.489 39.393 39.000 -0.160 0.000 1.214 61 F HN 0.612 nan 8.300 nan 0.000 0.578 62 C N 2.327 121.555 119.300 -0.120 0.000 2.634 62 C HA 0.413 4.873 4.460 -0.000 0.000 0.418 62 C C 1.313 175.996 174.990 -0.511 0.000 1.373 62 C CA 0.793 59.560 59.018 -0.419 0.000 1.756 62 C CB -1.230 26.122 27.740 -0.648 0.000 2.589 62 C HN 1.168 nan 8.230 nan 0.000 0.602 63 G N 4.117 112.533 108.800 -0.640 0.000 2.159 63 G HA2 0.020 3.980 3.960 -0.000 0.000 0.256 63 G HA3 0.020 3.980 3.960 -0.000 0.000 0.256 63 G C 0.191 174.905 174.900 -0.311 0.000 0.977 63 G CA 0.303 44.971 45.100 -0.720 0.000 0.652 63 G HN 1.692 nan 8.290 nan 0.000 0.531 64 A N -0.431 122.249 122.820 -0.234 0.000 2.304 64 A HA 0.785 5.105 4.320 -0.000 0.000 0.271 64 A C 0.283 177.849 177.584 -0.030 0.000 1.091 64 A CA -0.174 51.821 52.037 -0.070 0.000 0.812 64 A CB 0.943 19.902 19.000 -0.069 0.000 1.056 64 A HN 1.421 nan 8.150 nan 0.000 0.489 65 L N 2.649 123.875 121.223 0.005 0.000 2.319 65 L HA 0.532 4.872 4.340 -0.000 0.000 0.280 65 L C 0.114 176.970 176.870 -0.023 0.000 1.099 65 L CA 0.338 55.223 54.840 0.074 0.000 0.828 65 L CB 0.833 42.889 42.059 -0.004 0.000 1.150 65 L HN 0.777 nan 8.230 nan 0.000 0.442 66 V N 3.376 123.291 119.914 0.002 0.000 3.155 66 V HA 0.799 4.919 4.120 -0.000 0.000 0.313 66 V C -0.426 175.639 176.094 -0.048 0.000 1.162 66 V CA -0.819 61.448 62.300 -0.055 0.000 1.048 66 V CB 1.924 33.710 31.823 -0.062 0.000 1.092 66 V HN 1.004 nan 8.190 nan 0.000 0.447 67 M N 0.159 119.706 119.600 -0.088 0.000 2.622 67 M HA 0.763 5.243 4.480 -0.000 0.000 0.276 67 M C -1.450 174.800 176.300 -0.083 0.000 1.265 67 M CA -0.809 54.435 55.300 -0.093 0.000 0.850 67 M CB 2.597 35.110 32.600 -0.145 0.000 1.720 67 M HN 0.601 nan 8.290 nan 0.000 0.465 68 K N 1.197 121.554 120.400 -0.071 0.000 2.375 68 K HA 0.772 5.091 4.320 -0.000 0.000 0.249 68 K C -1.598 174.972 176.600 -0.051 0.000 0.942 68 K CA -0.575 55.681 56.287 -0.053 0.000 0.806 68 K CB 2.964 35.439 32.500 -0.040 0.000 1.227 68 K HN 0.656 nan 8.250 nan 0.000 0.430 69 I N 2.398 122.950 120.570 -0.029 0.000 2.410 69 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 69 I C 0.884 177.005 176.117 0.007 0.000 1.009 69 I CA -0.122 61.175 61.300 -0.005 0.000 1.111 69 I CB 1.350 39.348 38.000 -0.003 0.000 1.262 69 I HN 0.955 nan 8.210 nan 0.000 0.443 70 G N 6.055 114.861 108.800 0.010 0.000 2.672 70 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.324 70 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.324 70 G C 0.723 175.623 174.900 0.000 0.000 1.286 70 G CA 0.885 45.991 45.100 0.010 0.000 1.004 70 G HN 0.912 nan 8.290 nan 0.000 0.548 71 N N 1.517 120.220 118.700 0.004 0.000 2.501 71 N HA 0.166 4.906 4.740 -0.000 0.000 0.195 71 N C 1.074 176.583 175.510 -0.002 0.000 1.213 71 N CA 1.269 54.319 53.050 -0.000 0.000 0.864 71 N CB -0.455 38.034 38.487 0.002 0.000 0.999 71 N HN 1.182 nan 8.380 nan 0.000 0.454 72 S N -1.407 114.291 115.700 -0.003 0.000 2.614 72 S HA 0.574 5.044 4.470 -0.000 0.000 0.265 72 S C 0.882 175.477 174.600 -0.008 0.000 1.303 72 S CA -0.402 57.796 58.200 -0.003 0.000 1.000 72 S CB 0.854 64.053 63.200 -0.001 0.000 0.935 72 S HN 0.327 nan 8.310 nan 0.000 0.551 73 G N 0.694 109.490 108.800 -0.006 0.000 2.653 73 G HA2 0.434 4.394 3.960 -0.000 0.000 0.265 73 G HA3 0.434 4.394 3.960 -0.000 0.000 0.265 73 G C 0.255 175.142 174.900 -0.021 0.000 1.237 73 G CA -0.196 44.897 45.100 -0.012 0.000 0.946 73 G HN 1.150 nan 8.290 nan 0.000 0.522 74 T N -1.948 112.586 114.554 -0.034 0.000 2.918 74 T HA 0.492 4.842 4.350 -0.000 0.000 0.302 74 T C 0.049 174.721 174.700 -0.048 0.000 1.045 74 T CA -0.131 61.940 62.100 -0.049 0.000 1.114 74 T CB 0.818 69.647 68.868 -0.065 0.000 0.965 74 T HN 0.296 nan 8.240 nan 0.000 0.540 75 I N 3.199 123.728 120.570 -0.068 0.000 2.499 75 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 75 I C -2.519 173.520 176.117 -0.130 0.000 1.048 75 I CA -3.019 58.235 61.300 -0.078 0.000 1.062 75 I CB 2.548 40.501 38.000 -0.078 0.000 1.238 75 I HN 0.424 nan 8.210 nan 0.000 0.426 76 P HA 0.067 nan 4.420 nan 0.000 0.268 76 P C 0.301 177.479 177.300 -0.204 0.000 1.204 76 P CA 0.026 63.038 63.100 -0.147 0.000 0.768 76 P CB 1.171 32.792 31.700 -0.133 0.000 0.842 77 V N 1.580 121.380 119.914 -0.191 0.000 2.911 77 V HA 0.021 4.141 4.120 -0.000 0.000 0.237 77 V C 1.064 177.055 176.094 -0.171 0.000 1.156 77 V CA 0.520 62.691 62.300 -0.216 0.000 1.180 77 V CB -0.840 30.870 31.823 -0.190 0.000 0.932 77 V HN 0.640 nan 8.190 nan 0.000 0.483 78 N N 0.558 119.164 118.700 -0.156 0.000 1.217 78 N HA -0.282 4.458 4.740 -0.000 0.000 0.134 78 N C 1.484 176.874 175.510 -0.199 0.000 0.831 78 N CA 2.614 55.568 53.050 -0.160 0.000 0.924 78 N CB -1.397 37.020 38.487 -0.117 0.000 1.146 78 N HN 0.553 nan 8.380 nan 0.000 0.558 79 T N -1.528 112.928 114.554 -0.163 0.000 3.007 79 T HA 0.364 4.714 4.350 -0.000 0.000 0.270 79 T C 1.048 175.679 174.700 -0.114 0.000 1.107 79 T CA 1.756 63.760 62.100 -0.159 0.000 1.118 79 T CB -0.301 68.499 68.868 -0.112 0.000 0.889 79 T HN 1.314 nan 8.240 nan 0.000 0.506 80 G N -0.041 108.698 108.800 -0.102 0.000 2.359 80 G HA2 0.379 4.339 3.960 -0.000 0.000 0.314 80 G HA3 0.379 4.339 3.960 -0.000 0.000 0.314 80 G C -2.089 172.772 174.900 -0.065 0.000 1.364 80 G CA -1.065 43.991 45.100 -0.073 0.000 0.978 80 G HN 0.408 nan 8.290 nan 0.000 0.615 81 L N -0.285 120.907 121.223 -0.053 0.000 2.386 81 L HA 0.738 5.078 4.340 -0.000 0.000 0.271 81 L C -1.042 175.918 176.870 0.151 0.000 0.993 81 L CA -0.825 54.005 54.840 -0.017 0.000 0.819 81 L CB 2.353 44.256 42.059 -0.260 0.000 1.294 81 L HN 0.548 nan 8.230 nan 0.000 0.414 82 F N 3.256 123.249 119.950 0.072 0.000 2.427 82 F HA 0.466 4.993 4.527 -0.000 0.000 0.348 82 F C 0.444 176.327 175.800 0.138 0.000 1.125 82 F CA -0.575 57.477 58.000 0.086 0.000 0.989 82 F CB 0.608 39.643 39.000 0.058 0.000 1.165 82 F HN 0.461 nan 8.300 nan 0.000 0.442 83 R N 3.535 123.870 120.500 -0.274 0.000 3.092 83 R HA -0.275 4.065 4.340 -0.000 0.000 0.245 83 R C -1.365 174.999 176.300 0.106 0.000 0.881 83 R CA 0.702 56.708 56.100 -0.156 0.000 0.614 83 R CB -1.491 28.611 30.300 -0.329 0.000 1.128 83 R HN 0.698 nan 8.270 nan 0.000 0.483 84 W N 1.158 122.449 121.300 -0.015 0.000 2.438 84 W HA 0.496 5.156 4.660 -0.000 0.000 0.324 84 W C -0.439 176.114 176.519 0.056 0.000 1.119 84 W CA -0.606 56.753 57.345 0.023 0.000 1.221 84 W CB 1.144 30.614 29.460 0.017 0.000 1.253 84 W HN -0.015 nan 8.180 nan 0.000 0.555 85 V N 6.107 125.714 119.914 -0.512 0.000 2.495 85 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 85 V C 0.445 175.759 176.094 -1.301 0.000 1.031 85 V CA -1.126 60.853 62.300 -0.535 0.000 0.871 85 V CB 0.752 32.417 31.823 -0.263 0.000 0.988 85 V HN 0.767 nan 8.190 nan 0.000 0.432 86 A N 6.483 128.639 122.820 -1.107 0.000 2.332 86 A HA 0.721 5.041 4.320 -0.000 0.000 0.258 86 A C -2.207 175.037 177.584 -0.567 0.000 1.087 86 A CA -1.055 50.266 52.037 -1.193 0.000 0.802 86 A CB -0.275 18.123 19.000 -1.003 0.000 1.042 86 A HN 0.708 nan 8.150 nan 0.000 0.489 87 P HA 0.017 nan 4.420 nan 0.000 0.271 87 P C 0.013 177.238 177.300 -0.125 0.000 1.244 87 P CA -0.506 62.477 63.100 -0.196 0.000 0.793 87 P CB 0.315 31.950 31.700 -0.108 0.000 0.984 88 N N 1.472 120.123 118.700 -0.081 0.000 2.454 88 N HA -0.101 4.638 4.740 -0.000 0.000 0.254 88 N C 0.165 175.661 175.510 -0.023 0.000 1.228 88 N CA 0.433 53.458 53.050 -0.042 0.000 0.900 88 N CB -0.264 38.202 38.487 -0.035 0.000 1.089 88 N HN 0.406 nan 8.380 nan 0.000 0.449 89 N N -0.332 118.368 118.700 -0.000 0.000 2.900 89 N HA -0.201 4.539 4.740 -0.000 0.000 0.240 89 N C -0.954 174.567 175.510 0.019 0.000 0.953 89 N CA 0.540 53.597 53.050 0.011 0.000 0.950 89 N CB -0.661 37.827 38.487 0.003 0.000 1.102 89 N HN 0.176 nan 8.380 nan 0.000 0.593 90 V N 1.667 121.585 119.914 0.007 0.000 2.408 90 V HA 0.316 4.436 4.120 -0.000 0.000 0.267 90 V C 0.390 176.528 176.094 0.073 0.000 1.047 90 V CA 0.327 62.628 62.300 0.001 0.000 0.937 90 V CB 0.998 32.785 31.823 -0.060 0.000 0.999 90 V HN 0.227 nan 8.190 nan 0.000 0.472 91 Q N 4.042 123.907 119.800 0.108 0.000 2.578 91 Q HA 0.797 5.137 4.340 -0.000 0.000 0.284 91 Q C -0.381 175.696 176.000 0.128 0.000 0.960 91 Q CA -0.503 55.425 55.803 0.208 0.000 0.809 91 Q CB 2.397 31.238 28.738 0.173 0.000 1.462 91 Q HN 1.085 nan 8.270 nan 0.000 0.392 92 G N -0.108 108.776 108.800 0.140 0.000 2.353 92 G HA2 0.402 4.362 3.960 -0.000 0.000 0.615 92 G HA3 0.402 4.362 3.960 -0.000 0.000 0.615 92 G C -0.997 173.944 174.900 0.068 0.000 1.280 92 G CA -0.424 44.720 45.100 0.074 0.000 1.000 92 G HN 1.248 nan 8.290 nan 0.000 0.516 93 A N -0.471 122.361 122.820 0.020 0.000 2.540 93 A HA 0.537 4.857 4.320 -0.000 0.000 0.239 93 A C 0.717 178.283 177.584 -0.030 0.000 1.061 93 A CA 0.357 52.385 52.037 -0.014 0.000 0.758 93 A CB -0.152 18.825 19.000 -0.038 0.000 0.991 93 A HN 1.072 nan 8.150 nan 0.000 0.502 94 I N 2.301 122.831 120.570 -0.067 0.000 2.325 94 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 94 I C 0.112 176.124 176.117 -0.175 0.000 1.019 94 I CA 0.162 61.400 61.300 -0.102 0.000 1.302 94 I CB 1.282 39.215 38.000 -0.112 0.000 1.401 94 I HN 0.548 nan 8.210 nan 0.000 0.485 95 T N 7.481 121.953 114.554 -0.137 0.000 2.792 95 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 95 T C -0.160 174.473 174.700 -0.112 0.000 0.990 95 T CA -0.500 61.518 62.100 -0.137 0.000 0.960 95 T CB 1.140 69.955 68.868 -0.088 0.000 0.939 95 T HN 0.274 nan 8.240 nan 0.000 0.439 96 L N 4.469 125.627 121.223 -0.108 0.000 2.307 96 L HA 0.666 5.005 4.340 -0.000 0.000 0.282 96 L C -0.449 176.446 176.870 0.042 0.000 1.051 96 L CA -0.728 54.094 54.840 -0.030 0.000 0.804 96 L CB 0.911 42.973 42.059 0.004 0.000 1.197 96 L HN 0.521 nan 8.230 nan 0.000 0.431 97 I N 1.725 122.346 120.570 0.085 0.000 2.619 97 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 97 I C -0.982 175.289 176.117 0.256 0.000 1.100 97 I CA -0.822 60.567 61.300 0.148 0.000 1.043 97 I CB 2.013 40.068 38.000 0.091 0.000 1.239 97 I HN 0.331 nan 8.210 nan 0.000 0.420 98 Y N 4.502 124.930 120.300 0.212 0.000 2.526 98 Y HA 0.115 4.664 4.550 -0.000 0.000 0.330 98 Y C 0.576 176.604 175.900 0.212 0.000 1.156 98 Y CA 0.181 58.422 58.100 0.235 0.000 1.419 98 Y CB 0.429 39.019 38.460 0.217 0.000 1.250 98 Y HN 0.529 nan 8.280 nan 0.000 0.540 99 N N 4.995 123.570 118.700 -0.208 0.000 2.405 99 N HA 0.110 4.850 4.740 -0.000 0.000 0.260 99 N C -1.300 174.010 175.510 -0.334 0.000 1.152 99 N CA 0.300 53.230 53.050 -0.200 0.000 0.948 99 N CB 0.055 38.406 38.487 -0.226 0.000 1.111 99 N HN 0.712 nan 8.380 nan 0.000 0.485 100 D N 1.119 121.395 120.400 -0.206 0.000 2.664 100 D HA 0.338 4.978 4.640 -0.000 0.000 0.292 100 D C -1.021 175.182 176.300 -0.161 0.000 1.214 100 D CA -0.493 53.293 54.000 -0.357 0.000 0.932 100 D CB 1.617 41.953 40.800 -0.773 0.000 1.420 100 D HN 0.060 nan 8.370 nan 0.000 0.471 101 V N 2.383 122.220 119.914 -0.127 0.000 2.508 101 V HA 0.269 4.388 4.120 -0.000 0.000 0.281 101 V C -1.934 174.239 176.094 0.132 0.000 1.041 101 V CA -1.105 61.202 62.300 0.011 0.000 1.016 101 V CB 0.803 32.638 31.823 0.020 0.000 0.984 101 V HN 0.449 nan 8.190 nan 0.000 0.478 102 P HA 0.088 nan 4.420 nan 0.000 0.261 102 P C 1.002 178.414 177.300 0.186 0.000 1.165 102 P CA 1.741 64.975 63.100 0.225 0.000 0.759 102 P CB 0.347 32.118 31.700 0.119 0.000 0.772 103 G N 2.274 111.207 108.800 0.222 0.000 2.175 103 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 103 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 103 G C 0.596 175.593 174.900 0.163 0.000 0.982 103 G CA 0.476 45.669 45.100 0.155 0.000 0.641 103 G HN 0.731 nan 8.290 nan 0.000 0.527 104 T N -3.094 111.579 114.554 0.199 0.000 3.252 104 T HA 0.463 4.813 4.350 -0.000 0.000 0.286 104 T C 1.304 176.058 174.700 0.089 0.000 1.013 104 T CA 0.417 62.584 62.100 0.111 0.000 0.914 104 T CB -0.072 68.829 68.868 0.054 0.000 1.131 104 T HN 0.232 nan 8.240 nan 0.000 0.529 105 Y N 1.475 121.820 120.300 0.074 0.000 2.475 105 Y HA 0.313 4.863 4.550 -0.000 0.000 0.289 105 Y C 2.587 178.511 175.900 0.041 0.000 1.121 105 Y CA 0.630 58.775 58.100 0.074 0.000 1.257 105 Y CB -0.393 38.106 38.460 0.064 0.000 1.026 105 Y HN 0.449 nan 8.280 nan 0.000 0.555 106 G N 0.792 109.693 108.800 0.168 0.000 2.448 106 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 106 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 106 G C 1.397 176.332 174.900 0.058 0.000 1.127 106 G CA 1.194 46.351 45.100 0.096 0.000 0.766 106 G HN 0.484 nan 8.290 nan 0.000 0.552 107 N N 0.601 119.333 118.700 0.053 0.000 2.336 107 N HA 0.021 4.761 4.740 -0.000 0.000 0.189 107 N C -0.015 175.497 175.510 0.005 0.000 1.113 107 N CA -0.279 52.785 53.050 0.024 0.000 0.858 107 N CB -0.348 38.154 38.487 0.024 0.000 0.970 107 N HN 0.061 nan 8.380 nan 0.000 0.471 108 N N 0.582 119.286 118.700 0.006 0.000 2.467 108 N HA 0.264 5.003 4.740 -0.000 0.000 0.262 108 N C -0.146 175.312 175.510 -0.087 0.000 1.234 108 N CA -0.112 52.908 53.050 -0.050 0.000 0.952 108 N CB 1.238 39.666 38.487 -0.098 0.000 1.158 108 N HN 0.427 nan 8.380 nan 0.000 0.463 109 S N -1.879 113.739 115.700 -0.136 0.000 2.596 109 S HA 0.844 5.314 4.470 -0.000 0.000 0.270 109 S C 0.071 174.570 174.600 -0.169 0.000 1.155 109 S CA -0.209 57.918 58.200 -0.121 0.000 0.827 109 S CB 1.444 64.602 63.200 -0.069 0.000 1.130 109 S HN 0.976 nan 8.310 nan 0.000 0.467 110 G N 0.601 109.323 108.800 -0.129 0.000 2.741 110 G HA2 0.347 4.307 3.960 -0.000 0.000 0.222 110 G HA3 0.347 4.307 3.960 -0.000 0.000 0.222 110 G C -0.213 174.544 174.900 -0.238 0.000 1.364 110 G CA 0.202 45.224 45.100 -0.129 0.000 0.866 110 G HN 2.494 nan 8.290 nan 0.000 0.555 111 S N -1.771 113.779 115.700 -0.250 0.000 2.611 111 S HA 0.775 5.245 4.470 -0.000 0.000 0.268 111 S C -1.295 173.129 174.600 -0.294 0.000 1.156 111 S CA -0.870 57.140 58.200 -0.315 0.000 0.817 111 S CB 1.761 64.896 63.200 -0.108 0.000 1.122 111 S HN 1.456 nan 8.310 nan 0.000 0.466 112 F N 1.352 121.351 119.950 0.081 0.000 2.469 112 F HA 0.740 5.267 4.527 -0.000 0.000 0.332 112 F C 0.829 176.667 175.800 0.062 0.000 1.103 112 F CA -0.999 57.042 58.000 0.068 0.000 0.979 112 F CB 2.009 41.063 39.000 0.092 0.000 1.137 112 F HN 0.680 nan 8.300 nan 0.000 0.463 113 S N 2.205 118.046 115.700 0.235 0.000 2.475 113 S HA 0.743 5.213 4.470 -0.000 0.000 0.281 113 S C -0.927 173.745 174.600 0.120 0.000 1.198 113 S CA -0.375 57.899 58.200 0.122 0.000 1.063 113 S CB 0.314 63.552 63.200 0.062 0.000 0.972 113 S HN 0.396 nan 8.310 nan 0.000 0.486 114 V N 5.351 125.336 119.914 0.118 0.000 2.709 114 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 114 V C -0.662 175.513 176.094 0.135 0.000 1.062 114 V CA -1.048 61.355 62.300 0.173 0.000 0.901 114 V CB 2.082 34.102 31.823 0.328 0.000 1.003 114 V HN 0.910 nan 8.190 nan 0.000 0.425 115 N N 3.245 122.022 118.700 0.128 0.000 2.321 115 N HA 0.775 5.515 4.740 -0.000 0.000 0.299 115 N C -1.274 174.348 175.510 0.185 0.000 1.048 115 N CA -0.492 52.633 53.050 0.125 0.000 0.836 115 N CB 2.075 40.596 38.487 0.057 0.000 1.269 115 N HN 0.598 nan 8.380 nan 0.000 0.486 116 I N 0.911 121.631 120.570 0.250 0.000 2.533 116 I HA 0.601 4.771 4.170 -0.000 0.000 0.290 116 I C 0.163 176.373 176.117 0.156 0.000 1.056 116 I CA -0.766 60.648 61.300 0.191 0.000 1.057 116 I CB 2.120 40.242 38.000 0.203 0.000 1.240 116 I HN 0.506 nan 8.210 nan 0.000 0.423 117 G N 4.514 113.374 108.800 0.101 0.000 2.569 117 G HA2 0.571 4.531 3.960 -0.000 0.000 0.300 117 G HA3 0.571 4.531 3.960 -0.000 0.000 0.300 117 G C -1.273 173.665 174.900 0.062 0.000 1.269 117 G CA -0.722 44.424 45.100 0.077 0.000 0.959 117 G HN 0.446 nan 8.290 nan 0.000 0.478 118 K N 1.106 121.532 120.400 0.044 0.000 2.172 118 K HA 0.308 4.628 4.320 -0.000 0.000 0.276 118 K C -0.805 175.796 176.600 0.002 0.000 1.013 118 K CA -0.586 55.715 56.287 0.024 0.000 0.913 118 K CB 1.386 33.887 32.500 0.002 0.000 1.055 118 K HN 0.424 nan 8.250 nan 0.000 0.461 119 D N 1.986 122.379 120.400 -0.011 0.000 2.387 119 D HA 0.074 4.714 4.640 -0.000 0.000 0.255 119 D C 0.055 176.336 176.300 -0.031 0.000 1.081 119 D CA -0.429 53.550 54.000 -0.035 0.000 0.994 119 D CB 0.887 41.646 40.800 -0.070 0.000 1.127 119 D HN 0.323 nan 8.370 nan 0.000 0.513 120 Q N 0.188 119.968 119.800 -0.033 0.000 2.304 120 Q HA 0.220 4.560 4.340 -0.000 0.000 0.301 120 Q C 0.109 176.091 176.000 -0.030 0.000 1.063 120 Q CA 0.468 56.254 55.803 -0.027 0.000 0.947 120 Q CB 0.543 29.267 28.738 -0.022 0.000 1.201 120 Q HN 0.451 nan 8.270 nan 0.000 0.389 121 S N 0.000 115.682 115.700 -0.030 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 121 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517