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 1xrk_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKLTSAVPVL TARDVAEAVE FWTDRLGFSR VFVEDDFAGV VRDDVTLFIS DATA SEQUENCE AVQDQVVPDN TQAWVWVRGL DELYAEWSEV VSTNFRDASG PAMTEIVEQP DATA SEQUENCE WGREFALRDP AGNCVHFVAE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 K N 0.937 121.338 120.400 0.002 0.000 2.507 3 K HA 0.614 4.936 4.320 0.004 0.000 0.251 3 K C -1.798 174.804 176.600 0.004 0.000 0.943 3 K CA -0.746 55.542 56.287 0.001 0.000 0.794 3 K CB 1.147 33.647 32.500 0.000 0.000 1.188 3 K HN 0.528 nan 8.250 nan 0.000 0.428 4 L N 3.890 125.115 121.223 0.003 0.000 2.278 4 L HA 0.226 4.568 4.340 0.004 0.000 0.287 4 L C 1.406 178.278 176.870 0.005 0.000 1.072 4 L CA 0.248 55.091 54.840 0.005 0.000 0.819 4 L CB 1.221 43.282 42.059 0.004 0.000 1.176 4 L HN 0.875 nan 8.230 nan 0.000 0.435 5 T N -2.410 112.149 114.554 0.008 0.000 3.023 5 T HA 0.279 4.631 4.350 0.004 0.000 0.249 5 T C 0.601 175.307 174.700 0.010 0.000 1.050 5 T CA 0.497 62.601 62.100 0.008 0.000 1.088 5 T CB 0.239 69.114 68.868 0.011 0.000 0.946 5 T HN 0.570 nan 8.240 nan 0.000 0.480 6 S N -0.303 115.405 115.700 0.013 0.000 2.615 6 S HA 0.748 5.221 4.470 0.004 0.000 0.268 6 S C -1.643 172.962 174.600 0.007 0.000 1.146 6 S CA -0.643 57.565 58.200 0.015 0.000 0.818 6 S CB 1.209 64.419 63.200 0.017 0.000 1.111 6 S HN 1.047 nan 8.310 nan 0.000 0.465 7 A N 0.430 123.251 122.820 0.001 0.000 2.498 7 A HA 0.853 5.176 4.320 0.004 0.000 0.298 7 A C -1.368 176.177 177.584 -0.064 0.000 1.075 7 A CA -0.833 51.192 52.037 -0.019 0.000 0.714 7 A CB 1.919 20.919 19.000 -0.000 0.000 1.299 7 A HN 1.458 nan 8.150 nan 0.000 0.407 8 V N 2.973 122.810 119.914 -0.130 0.000 2.409 8 V HA 0.396 4.518 4.120 0.004 0.000 0.290 8 V C -2.339 173.630 176.094 -0.208 0.000 1.017 8 V CA -1.257 60.878 62.300 -0.275 0.000 0.841 8 V CB 1.139 32.579 31.823 -0.639 0.000 1.003 8 V HN 0.853 nan 8.190 nan 0.000 0.426 9 P HA 0.224 nan 4.420 nan 0.000 0.269 9 P C -0.758 176.489 177.300 -0.090 0.000 1.215 9 P CA -0.115 62.931 63.100 -0.090 0.000 0.780 9 P CB 0.673 32.321 31.700 -0.087 0.000 0.898 10 V N 3.819 123.734 119.914 0.001 0.000 2.326 10 V HA 0.210 4.332 4.120 0.004 0.000 0.281 10 V C 0.418 176.514 176.094 0.004 0.000 1.015 10 V CA -0.567 61.769 62.300 0.061 0.000 0.823 10 V CB 0.537 32.483 31.823 0.205 0.000 1.009 10 V HN 0.406 nan 8.190 nan 0.000 0.436 11 L N 4.305 125.483 121.223 -0.075 0.000 2.464 11 L HA 0.480 4.822 4.340 0.004 0.000 0.264 11 L C 0.862 177.714 176.870 -0.030 0.000 1.199 11 L CA 0.131 54.927 54.840 -0.073 0.000 0.818 11 L CB 1.045 43.004 42.059 -0.167 0.000 1.102 11 L HN 0.756 nan 8.230 nan 0.000 0.473 12 T N -0.929 113.625 114.554 -0.001 0.000 2.924 12 T HA 0.859 5.212 4.350 0.004 0.000 0.291 12 T C -0.651 174.054 174.700 0.009 0.000 1.045 12 T CA -0.784 61.325 62.100 0.015 0.000 1.015 12 T CB 2.307 71.195 68.868 0.034 0.000 1.103 12 T HN 0.833 nan 8.240 nan 0.000 0.496 13 A N 1.089 123.916 122.820 0.011 0.000 2.577 13 A HA 0.607 4.929 4.320 0.004 0.000 0.297 13 A C 0.679 178.268 177.584 0.008 0.000 1.060 13 A CA -0.935 51.105 52.037 0.005 0.000 0.697 13 A CB 1.291 20.292 19.000 0.001 0.000 1.281 13 A HN 0.806 nan 8.150 nan 0.000 0.402 14 R N 0.184 120.684 120.500 0.001 0.000 2.115 14 R HA -0.042 4.300 4.340 0.004 0.000 0.230 14 R C -0.420 175.882 176.300 0.003 0.000 1.111 14 R CA 1.285 57.387 56.100 0.003 0.000 0.976 14 R CB 0.289 30.587 30.300 -0.004 0.000 0.870 14 R HN 0.681 nan 8.270 nan 0.000 0.445 15 D N 0.081 120.479 120.400 -0.002 0.000 2.420 15 D HA 0.089 4.731 4.640 0.004 0.000 0.255 15 D C 0.785 177.087 176.300 0.003 0.000 1.185 15 D CA -0.219 53.781 54.000 -0.000 0.000 0.904 15 D CB 1.630 42.425 40.800 -0.009 0.000 1.102 15 D HN -0.263 nan 8.370 nan 0.000 0.534 16 V N 3.297 123.215 119.914 0.006 0.000 2.358 16 V HA -0.167 3.955 4.120 0.004 0.000 0.246 16 V C 2.526 178.623 176.094 0.005 0.000 1.047 16 V CA 2.020 64.319 62.300 -0.001 0.000 1.035 16 V CB -0.549 31.270 31.823 -0.006 0.000 0.658 16 V HN 0.640 nan 8.190 nan 0.000 0.452 17 A N -0.207 122.619 122.820 0.010 0.000 1.883 17 A HA -0.317 4.005 4.320 0.004 0.000 0.217 17 A C 2.296 179.895 177.584 0.026 0.000 1.186 17 A CA 2.236 54.282 52.037 0.015 0.000 0.624 17 A CB -0.562 18.446 19.000 0.014 0.000 0.822 17 A HN 0.637 nan 8.150 nan 0.000 0.444 18 E N -0.242 119.970 120.200 0.021 0.000 2.077 18 E HA -0.134 4.218 4.350 0.004 0.000 0.193 18 E C 2.141 178.777 176.600 0.060 0.000 0.989 18 E CA 1.077 57.491 56.400 0.024 0.000 0.800 18 E CB -0.268 29.429 29.700 -0.005 0.000 0.746 18 E HN 0.540 nan 8.360 nan 0.000 0.452 19 A N 0.534 123.396 122.820 0.070 0.000 1.902 19 A HA -0.127 4.195 4.320 0.004 0.000 0.217 19 A C 2.411 180.157 177.584 0.271 0.000 1.181 19 A CA 1.404 53.544 52.037 0.172 0.000 0.623 19 A CB -0.667 18.413 19.000 0.134 0.000 0.818 19 A HN 0.230 nan 8.150 nan 0.000 0.443 20 V N 0.376 120.368 119.914 0.131 0.000 2.343 20 V HA -0.237 3.885 4.120 0.004 0.000 0.247 20 V C 2.687 178.849 176.094 0.114 0.000 1.051 20 V CA 2.219 64.578 62.300 0.099 0.000 1.036 20 V CB -0.634 31.198 31.823 0.014 0.000 0.654 20 V HN 0.683 nan 8.190 nan 0.000 0.451 21 E N -0.105 120.148 120.200 0.090 0.000 2.077 21 E HA -0.252 4.100 4.350 0.004 0.000 0.193 21 E C 2.125 178.756 176.600 0.052 0.000 0.989 21 E CA 1.702 58.138 56.400 0.061 0.000 0.800 21 E CB -0.238 29.490 29.700 0.046 0.000 0.746 21 E HN 0.583 nan 8.360 nan 0.000 0.452 22 F N -0.331 119.572 119.950 -0.080 0.000 2.084 22 F HA -0.161 4.367 4.527 0.003 0.000 0.296 22 F C 1.987 177.614 175.800 -0.288 0.000 1.111 22 F CA 1.814 59.682 58.000 -0.220 0.000 1.224 22 F CB -0.753 38.061 39.000 -0.310 0.000 0.991 22 F HN 0.010 nan 8.300 nan 0.000 0.471 23 W N 0.907 122.118 121.300 -0.148 0.000 2.374 23 W HA -0.156 4.509 4.660 0.009 0.000 0.288 23 W C 2.806 179.202 176.519 -0.205 0.000 1.218 23 W CA 2.348 59.484 57.345 -0.347 0.000 1.245 23 W CB -0.887 28.362 29.460 -0.353 0.000 1.126 23 W HN 0.179 nan 8.180 nan 0.000 0.545 24 T N -3.483 111.129 114.554 0.097 0.000 2.818 24 T HA -0.074 4.278 4.350 0.004 0.000 0.246 24 T C 1.327 176.042 174.700 0.026 0.000 1.036 24 T CA 1.347 63.523 62.100 0.126 0.000 1.160 24 T CB -0.712 68.221 68.868 0.109 0.000 0.869 24 T HN -0.178 nan 8.240 nan 0.000 0.419 25 D N 0.845 121.223 120.400 -0.036 0.000 2.149 25 D HA 0.068 4.710 4.640 0.004 0.000 0.201 25 D C 2.378 178.591 176.300 -0.145 0.000 0.972 25 D CA 0.824 54.787 54.000 -0.062 0.000 0.835 25 D CB -0.204 40.571 40.800 -0.042 0.000 0.966 25 D HN 0.212 nan 8.370 nan 0.000 0.476 26 R N -0.036 120.276 120.500 -0.315 0.000 2.066 26 R HA 0.187 4.530 4.340 0.004 0.000 0.224 26 R C 1.976 177.977 176.300 -0.498 0.000 1.122 26 R CA 0.703 56.516 56.100 -0.478 0.000 0.974 26 R CB -0.116 29.680 30.300 -0.839 0.000 0.871 26 R HN 0.121 nan 8.270 nan 0.000 0.435 27 L N -1.300 119.566 121.223 -0.594 0.000 2.640 27 L HA 0.344 4.686 4.340 0.004 0.000 0.230 27 L C 0.699 177.726 176.870 0.260 0.000 1.123 27 L CA 0.458 55.025 54.840 -0.455 0.000 0.900 27 L CB 0.528 41.982 42.059 -1.008 0.000 1.146 27 L HN 0.577 nan 8.230 nan 0.000 0.484 28 G N 0.092 109.008 108.800 0.194 0.000 2.132 28 G HA2 -0.276 3.686 3.960 0.004 0.000 0.234 28 G HA3 -0.276 3.686 3.960 0.004 0.000 0.234 28 G C 0.043 175.105 174.900 0.269 0.000 0.989 28 G CA -0.375 44.860 45.100 0.225 0.000 0.676 28 G HN 0.108 nan 8.290 nan 0.000 0.522 29 F N 1.832 121.871 119.950 0.148 0.000 2.399 29 F HA 0.619 5.147 4.527 0.002 0.000 0.313 29 F C 1.314 177.171 175.800 0.095 0.000 1.202 29 F CA -0.039 58.055 58.000 0.157 0.000 1.192 29 F CB 1.172 40.297 39.000 0.208 0.000 1.256 29 F HN 0.243 nan 8.300 nan 0.000 0.558 30 S N 0.154 116.000 115.700 0.244 0.000 2.664 30 S HA 0.704 5.176 4.470 0.004 0.000 0.304 30 S C -0.644 174.042 174.600 0.142 0.000 1.099 30 S CA -1.275 57.017 58.200 0.154 0.000 1.003 30 S CB 1.491 64.751 63.200 0.100 0.000 1.092 30 S HN 0.458 nan 8.310 nan 0.000 0.525 31 R N 0.584 121.138 120.500 0.090 0.000 2.401 31 R HA 0.339 4.682 4.340 0.004 0.000 0.299 31 R C 0.574 176.911 176.300 0.062 0.000 1.064 31 R CA -0.273 55.854 56.100 0.045 0.000 1.000 31 R CB 0.350 30.669 30.300 0.032 0.000 0.973 31 R HN 0.516 nan 8.270 nan 0.000 0.438 32 V N 3.527 123.459 119.914 0.030 0.000 2.374 32 V HA 0.129 4.251 4.120 0.004 0.000 0.241 32 V C 0.313 176.551 176.094 0.240 0.000 1.034 32 V CA 1.097 63.483 62.300 0.144 0.000 1.037 32 V CB -0.401 31.557 31.823 0.225 0.000 0.682 32 V HN 0.720 nan 8.190 nan 0.000 0.463 33 F N -2.619 117.363 119.950 0.053 0.000 2.693 33 F HA 0.813 5.342 4.527 0.002 0.000 0.309 33 F C -1.448 174.359 175.800 0.010 0.000 1.129 33 F CA -1.291 56.727 58.000 0.029 0.000 0.948 33 F CB 1.590 40.602 39.000 0.020 0.000 1.315 33 F HN -0.324 nan 8.300 nan 0.000 0.447 34 V N 1.490 121.493 119.914 0.148 0.000 2.567 34 V HA 0.504 4.626 4.120 0.004 0.000 0.298 34 V C -0.878 175.303 176.094 0.144 0.000 1.047 34 V CA -0.575 61.752 62.300 0.046 0.000 0.880 34 V CB 1.478 33.302 31.823 0.003 0.000 1.009 34 V HN 0.895 nan 8.190 nan 0.000 0.429 35 E N 1.349 121.648 120.200 0.165 0.000 2.355 35 E HA 0.538 4.890 4.350 0.004 0.000 0.261 35 E C 1.066 177.725 176.600 0.098 0.000 0.943 35 E CA -0.083 56.403 56.400 0.142 0.000 0.806 35 E CB 1.423 31.234 29.700 0.185 0.000 1.286 35 E HN 0.626 nan 8.360 nan 0.000 0.424 36 D N 0.815 121.263 120.400 0.080 0.000 2.144 36 D HA -0.187 4.455 4.640 0.004 0.000 0.199 36 D C 1.171 177.514 176.300 0.071 0.000 0.984 36 D CA 1.853 55.889 54.000 0.060 0.000 0.834 36 D CB -0.430 nan 40.800 nan 0.000 0.955 36 D HN 0.585 nan 8.370 nan 0.000 0.465 37 D N -2.851 117.613 120.400 0.107 0.000 2.389 37 D HA 0.220 4.862 4.640 0.004 0.000 0.206 37 D C -0.247 176.196 176.300 0.238 0.000 1.055 37 D CA -0.224 53.855 54.000 0.133 0.000 0.856 37 D CB 0.332 41.201 40.800 0.115 0.000 0.957 37 D HN 0.446 nan 8.370 nan 0.000 0.509 38 F N 0.473 120.445 119.950 0.037 0.000 2.654 38 F HA 0.542 5.071 4.527 0.003 0.000 0.314 38 F C -1.730 174.099 175.800 0.050 0.000 1.116 38 F CA -0.703 57.326 58.000 0.048 0.000 1.017 38 F CB 1.757 40.799 39.000 0.069 0.000 1.285 38 F HN 0.053 nan 8.300 nan 0.000 0.448 39 A N 2.502 124.987 122.820 -0.559 0.000 2.593 39 A HA 0.952 5.274 4.320 0.004 0.000 0.290 39 A C -1.195 175.693 177.584 -1.160 0.000 1.126 39 A CA -0.390 51.215 52.037 -0.720 0.000 0.695 39 A CB 1.667 20.430 19.000 -0.396 0.000 1.290 39 A HN 1.412 nan 8.150 nan 0.000 0.414 40 G N -0.604 107.352 108.800 -1.406 0.000 2.662 40 G HA2 0.730 4.692 3.960 0.004 0.000 0.302 40 G HA3 0.730 4.692 3.960 0.004 0.000 0.302 40 G C -0.862 173.848 174.900 -0.318 0.000 1.389 40 G CA 0.057 44.752 45.100 -0.674 0.000 0.998 40 G HN 1.945 nan 8.290 nan 0.000 0.502 41 V N -0.677 119.191 119.914 -0.077 0.000 2.914 41 V HA 0.903 5.026 4.120 0.004 0.000 0.314 41 V C -0.862 175.398 176.094 0.277 0.000 1.084 41 V CA -1.203 61.143 62.300 0.077 0.000 0.963 41 V CB 1.438 33.276 31.823 0.026 0.000 1.025 41 V HN 1.016 nan 8.190 nan 0.000 0.432 42 V N 3.391 123.527 119.914 0.370 0.000 2.888 42 V HA 0.847 4.969 4.120 0.004 0.000 0.309 42 V C -0.744 175.377 176.094 0.044 0.000 1.114 42 V CA -0.606 61.856 62.300 0.271 0.000 0.940 42 V CB 2.160 34.073 31.823 0.149 0.000 1.021 42 V HN 1.271 nan 8.190 nan 0.000 0.426 43 R N 4.563 124.902 120.500 -0.269 0.000 2.533 43 R HA 0.501 4.843 4.340 0.004 0.000 0.288 43 R C -0.185 175.988 176.300 -0.212 0.000 1.039 43 R CA -0.051 55.763 56.100 -0.477 0.000 0.909 43 R CB 1.339 30.897 30.300 -1.236 0.000 1.195 43 R HN 0.954 nan 8.270 nan 0.000 0.438 44 D N 2.094 122.427 120.400 -0.110 0.000 3.845 44 D HA -0.260 4.382 4.640 0.004 0.000 0.144 44 D C -0.084 176.213 176.300 -0.005 0.000 0.889 44 D CA 1.637 55.612 54.000 -0.042 0.000 1.096 44 D CB -0.424 40.356 40.800 -0.032 0.000 0.515 44 D HN 0.721 nan 8.370 nan 0.000 0.525 45 D N 0.336 120.747 120.400 0.020 0.000 2.339 45 D HA 0.198 4.840 4.640 0.004 0.000 0.217 45 D C -0.080 176.253 176.300 0.055 0.000 1.050 45 D CA 0.270 54.293 54.000 0.039 0.000 0.856 45 D CB 0.441 41.267 40.800 0.044 0.000 0.922 45 D HN -0.014 nan 8.370 nan 0.000 0.518 46 V N 0.984 120.936 119.914 0.064 0.000 2.384 46 V HA 0.267 4.389 4.120 0.004 0.000 0.287 46 V C 0.260 176.430 176.094 0.127 0.000 1.020 46 V CA -0.419 61.943 62.300 0.103 0.000 0.850 46 V CB 1.976 33.901 31.823 0.171 0.000 0.987 46 V HN -0.115 nan 8.190 nan 0.000 0.436 47 T N 6.932 121.526 114.554 0.066 0.000 2.829 47 T HA 0.680 5.032 4.350 0.004 0.000 0.282 47 T C -0.406 174.241 174.700 -0.088 0.000 0.990 47 T CA -0.284 61.837 62.100 0.035 0.000 1.028 47 T CB 0.913 69.767 68.868 -0.023 0.000 0.951 47 T HN 0.344 nan 8.240 nan 0.000 0.460 48 L N 3.461 124.629 121.223 -0.091 0.000 2.341 48 L HA 0.599 4.942 4.340 0.004 0.000 0.278 48 L C -0.778 176.006 176.870 -0.144 0.000 1.005 48 L CA -1.011 53.675 54.840 -0.256 0.000 0.818 48 L CB 1.155 42.927 42.059 -0.478 0.000 1.259 48 L HN 0.457 nan 8.230 nan 0.000 0.418 49 F N 3.004 122.807 119.950 -0.245 0.000 2.403 49 F HA 0.587 5.113 4.527 -0.001 0.000 0.326 49 F C 0.328 175.851 175.800 -0.461 0.000 1.081 49 F CA -1.336 56.431 58.000 -0.389 0.000 1.041 49 F CB 1.235 40.086 39.000 -0.248 0.000 1.234 49 F HN 0.159 nan 8.300 nan 0.000 0.503 50 I N 1.193 121.500 120.570 -0.437 0.000 2.500 50 I HA 0.239 4.411 4.170 0.004 0.000 0.286 50 I C -0.594 175.295 176.117 -0.380 0.000 1.063 50 I CA -0.419 60.683 61.300 -0.331 0.000 1.062 50 I CB 1.979 39.816 38.000 -0.272 0.000 1.223 50 I HN 0.390 nan 8.210 nan 0.000 0.435 51 S N 4.265 119.898 115.700 -0.111 0.000 2.472 51 S HA 0.786 5.259 4.470 0.004 0.000 0.303 51 S C -0.105 174.551 174.600 0.093 0.000 1.099 51 S CA -0.460 57.811 58.200 0.118 0.000 1.077 51 S CB 1.444 64.836 63.200 0.320 0.000 1.031 51 S HN 0.669 nan 8.310 nan 0.000 0.487 52 A N 3.136 126.027 122.820 0.118 0.000 2.462 52 A HA 0.582 4.905 4.320 0.004 0.000 0.243 52 A C 0.206 177.830 177.584 0.068 0.000 1.076 52 A CA -0.190 51.892 52.037 0.074 0.000 0.773 52 A CB -0.187 18.856 19.000 0.071 0.000 1.010 52 A HN 1.419 nan 8.150 nan 0.000 0.493 53 V N 0.187 120.128 119.914 0.044 0.000 3.130 53 V HA 0.551 4.673 4.120 0.004 0.000 0.310 53 V C 0.187 176.296 176.094 0.025 0.000 1.158 53 V CA -0.606 61.715 62.300 0.037 0.000 1.029 53 V CB 1.562 33.405 31.823 0.034 0.000 1.057 53 V HN 0.899 nan 8.190 nan 0.000 0.436 54 Q N -0.501 119.311 119.800 0.020 0.000 2.352 54 Q HA 0.297 4.639 4.340 0.004 0.000 0.212 54 Q C -0.514 175.492 176.000 0.010 0.000 0.888 54 Q CA 0.175 55.987 55.803 0.014 0.000 0.934 54 Q CB 0.648 29.393 28.738 0.012 0.000 1.093 54 Q HN 0.815 nan 8.270 nan 0.000 0.523 55 D N 0.896 121.303 120.400 0.012 0.000 2.349 55 D HA 0.026 4.668 4.640 0.004 0.000 0.232 55 D C 0.313 176.618 176.300 0.008 0.000 1.071 55 D CA -0.042 53.963 54.000 0.009 0.000 0.832 55 D CB 1.927 42.734 40.800 0.011 0.000 1.086 55 D HN -0.038 nan 8.370 nan 0.000 0.504 56 Q N 1.948 121.749 119.800 0.002 0.000 2.291 56 Q HA -0.114 4.228 4.340 0.004 0.000 0.206 56 Q C 1.658 177.660 176.000 0.003 0.000 0.976 56 Q CA 0.952 56.755 55.803 -0.001 0.000 0.875 56 Q CB -0.223 28.510 28.738 -0.009 0.000 0.927 56 Q HN 0.440 nan 8.270 nan 0.000 0.450 57 V N -0.935 118.983 119.914 0.007 0.000 2.568 57 V HA -0.227 3.895 4.120 0.004 0.000 0.253 57 V C 1.823 177.927 176.094 0.017 0.000 1.072 57 V CA 1.722 64.029 62.300 0.011 0.000 1.084 57 V CB -0.202 31.628 31.823 0.012 0.000 0.676 57 V HN 0.325 nan 8.190 nan 0.000 0.469 58 V N 1.427 121.352 119.914 0.018 0.000 2.229 58 V HA -0.087 4.035 4.120 0.004 0.000 0.243 58 V C 0.268 176.377 176.094 0.025 0.000 1.042 58 V CA 2.420 64.734 62.300 0.024 0.000 1.000 58 V CB -2.093 29.746 31.823 0.027 0.000 0.637 58 V HN 0.528 nan 8.190 nan 0.000 0.446 59 P HA -0.147 nan 4.420 nan 0.000 0.218 59 P C 0.777 178.089 177.300 0.021 0.000 1.148 59 P CA 1.497 64.609 63.100 0.019 0.000 0.822 59 P CB -0.129 31.575 31.700 0.007 0.000 0.784 60 D N -0.906 119.503 120.400 0.016 0.000 2.378 60 D HA -0.055 4.587 4.640 0.004 0.000 0.222 60 D C 1.110 177.432 176.300 0.038 0.000 0.980 60 D CA 0.750 54.762 54.000 0.020 0.000 0.907 60 D CB -0.479 40.327 40.800 0.010 0.000 0.899 60 D HN 0.242 nan 8.370 nan 0.000 0.527 61 N N -0.563 118.161 118.700 0.040 0.000 2.197 61 N HA 0.036 4.778 4.740 0.004 0.000 0.228 61 N C -0.482 175.061 175.510 0.056 0.000 1.212 61 N CA 0.085 53.164 53.050 0.050 0.000 0.883 61 N CB 1.309 39.820 38.487 0.040 0.000 1.107 61 N HN -0.062 nan 8.380 nan 0.000 0.519 62 T N 1.318 115.904 114.554 0.054 0.000 2.795 62 T HA 0.432 4.784 4.350 0.004 0.000 0.282 62 T C 0.000 174.741 174.700 0.067 0.000 0.980 62 T CA -0.186 61.947 62.100 0.055 0.000 1.012 62 T CB 1.984 70.876 68.868 0.041 0.000 0.936 62 T HN 0.035 nan 8.240 nan 0.000 0.457 63 Q N 0.673 120.520 119.800 0.078 0.000 2.501 63 Q HA 0.812 5.154 4.340 0.004 0.000 0.288 63 Q C -1.287 174.761 176.000 0.080 0.000 1.051 63 Q CA -1.175 54.680 55.803 0.086 0.000 0.788 63 Q CB 2.650 31.485 28.738 0.161 0.000 1.469 63 Q HN 0.778 nan 8.270 nan 0.000 0.416 64 A N 0.674 123.504 122.820 0.018 0.000 2.612 64 A HA 0.730 5.052 4.320 0.004 0.000 0.293 64 A C -2.188 175.351 177.584 -0.075 0.000 1.075 64 A CA -0.584 51.474 52.037 0.034 0.000 0.680 64 A CB 1.483 20.444 19.000 -0.066 0.000 1.279 64 A HN 0.595 nan 8.150 nan 0.000 0.411 65 W N 1.272 122.436 121.300 -0.227 0.000 2.736 65 W HA 0.602 5.264 4.660 0.003 0.000 0.335 65 W C -1.373 174.927 176.519 -0.365 0.000 1.059 65 W CA -0.463 56.679 57.345 -0.338 0.000 1.226 65 W CB 2.287 31.506 29.460 -0.401 0.000 1.416 65 W HN 0.565 nan 8.180 nan 0.000 0.505 66 V N 2.659 122.366 119.914 -0.344 0.000 2.638 66 V HA 0.315 4.437 4.120 0.004 0.000 0.306 66 V C -0.915 175.106 176.094 -0.122 0.000 1.052 66 V CA -0.785 61.393 62.300 -0.204 0.000 0.885 66 V CB 1.622 33.281 31.823 -0.274 0.000 0.999 66 V HN 0.432 nan 8.190 nan 0.000 0.424 67 W N 3.275 124.636 121.300 0.101 0.000 2.316 67 W HA 0.697 5.356 4.660 -0.001 0.000 0.321 67 W C -0.398 176.197 176.519 0.127 0.000 1.203 67 W CA -0.441 56.975 57.345 0.117 0.000 1.214 67 W CB 1.525 31.040 29.460 0.091 0.000 1.169 67 W HN 0.317 nan 8.180 nan 0.000 0.561 68 V N 3.655 123.800 119.914 0.385 0.000 2.623 68 V HA 0.378 4.500 4.120 0.004 0.000 0.304 68 V C -0.350 175.866 176.094 0.203 0.000 1.054 68 V CA -1.473 60.977 62.300 0.251 0.000 0.882 68 V CB 1.644 33.595 31.823 0.213 0.000 1.002 68 V HN 0.501 nan 8.190 nan 0.000 0.424 69 R N 3.115 123.697 120.500 0.137 0.000 2.202 69 R HA 0.559 4.901 4.340 0.004 0.000 0.334 69 R C 0.663 177.002 176.300 0.065 0.000 1.036 69 R CA 0.790 56.945 56.100 0.092 0.000 0.878 69 R CB 0.757 31.094 30.300 0.061 0.000 1.067 69 R HN 1.289 nan 8.270 nan 0.000 0.457 70 G N 4.436 113.275 108.800 0.064 0.000 2.414 70 G HA2 -0.221 3.741 3.960 0.004 0.000 0.256 70 G HA3 -0.221 3.741 3.960 0.004 0.000 0.256 70 G C 0.175 175.105 174.900 0.051 0.000 1.128 70 G CA -0.029 45.095 45.100 0.041 0.000 0.944 70 G HN 0.636 nan 8.290 nan 0.000 0.500 71 L N -0.034 121.246 121.223 0.095 0.000 2.083 71 L HA 0.061 4.404 4.340 0.004 0.000 0.209 71 L C 2.349 179.312 176.870 0.154 0.000 1.083 71 L CA 2.835 57.769 54.840 0.156 0.000 0.752 71 L CB -0.174 41.996 42.059 0.185 0.000 0.899 71 L HN 0.335 nan 8.230 nan 0.000 0.433 72 D N -0.603 119.851 120.400 0.089 0.000 2.117 72 D HA -0.234 4.409 4.640 0.004 0.000 0.197 72 D C 2.083 178.416 176.300 0.055 0.000 0.987 72 D CA 1.367 55.408 54.000 0.068 0.000 0.829 72 D CB 0.031 40.849 40.800 0.030 0.000 0.961 72 D HN 0.521 nan 8.370 nan 0.000 0.460 73 E N -0.231 119.976 120.200 0.012 0.000 2.077 73 E HA -0.170 4.182 4.350 0.004 0.000 0.193 73 E C 2.085 178.618 176.600 -0.112 0.000 0.989 73 E CA 0.460 56.837 56.400 -0.037 0.000 0.800 73 E CB -0.061 29.613 29.700 -0.043 0.000 0.746 73 E HN 0.088 nan 8.360 nan 0.000 0.452 74 L N 0.288 121.424 121.223 -0.145 0.000 2.046 74 L HA -0.178 4.164 4.340 0.004 0.000 0.208 74 L C 2.233 178.850 176.870 -0.421 0.000 1.077 74 L CA 1.821 56.430 54.840 -0.385 0.000 0.747 74 L CB -0.800 41.033 42.059 -0.377 0.000 0.896 74 L HN 0.264 nan 8.230 nan 0.000 0.432 75 Y N 0.057 120.175 120.300 -0.303 0.000 2.165 75 Y HA -0.250 4.302 4.550 0.003 0.000 0.286 75 Y C 2.359 178.098 175.900 -0.267 0.000 1.155 75 Y CA 1.861 59.700 58.100 -0.436 0.000 1.164 75 Y CB -0.452 37.791 38.460 -0.362 0.000 0.978 75 Y HN 0.258 nan 8.280 nan 0.000 0.513 76 A N 0.038 122.814 122.820 -0.073 0.000 1.933 76 A HA -0.233 4.089 4.320 0.004 0.000 0.218 76 A C 2.241 179.730 177.584 -0.159 0.000 1.175 76 A CA 1.852 53.837 52.037 -0.087 0.000 0.628 76 A CB -0.850 18.141 19.000 -0.015 0.000 0.814 76 A HN 0.672 nan 8.150 nan 0.000 0.444 77 E N -1.306 118.781 120.200 -0.187 0.000 2.028 77 E HA -0.207 4.145 4.350 0.004 0.000 0.191 77 E C 1.764 178.347 176.600 -0.028 0.000 0.988 77 E CA 1.343 57.666 56.400 -0.128 0.000 0.799 77 E CB -0.234 29.350 29.700 -0.194 0.000 0.755 77 E HN 0.744 nan 8.360 nan 0.000 0.447 78 W N 1.082 122.198 121.300 -0.306 0.000 2.467 78 W HA -0.017 4.644 4.660 0.002 0.000 0.275 78 W C 2.671 178.942 176.519 -0.414 0.000 1.239 78 W CA 1.209 58.345 57.345 -0.348 0.000 1.266 78 W CB -0.941 28.297 29.460 -0.370 0.000 1.112 78 W HN 0.210 nan 8.180 nan 0.000 0.576 79 S N -0.309 115.167 115.700 -0.374 0.000 2.507 79 S HA -0.124 4.348 4.470 0.004 0.000 0.235 79 S C 1.380 175.849 174.600 -0.219 0.000 0.988 79 S CA 0.997 58.925 58.200 -0.453 0.000 0.944 79 S CB -0.242 62.470 63.200 -0.813 0.000 0.762 79 S HN 0.144 nan 8.310 nan 0.000 0.526 80 E N 1.242 121.352 120.200 -0.150 0.000 2.285 80 E HA 0.020 4.373 4.350 0.004 0.000 0.194 80 E C 1.979 178.532 176.600 -0.079 0.000 0.997 80 E CA 1.201 57.547 56.400 -0.091 0.000 0.845 80 E CB 0.132 29.792 29.700 -0.066 0.000 0.782 80 E HN 0.732 nan 8.360 nan 0.000 0.491 81 V N -2.954 116.906 119.914 -0.090 0.000 3.477 81 V HA 0.331 4.454 4.120 0.004 0.000 0.297 81 V C 0.663 176.690 176.094 -0.111 0.000 1.433 81 V CA -0.390 61.850 62.300 -0.100 0.000 1.052 81 V CB 0.905 32.656 31.823 -0.120 0.000 0.895 81 V HN -0.125 nan 8.190 nan 0.000 0.438 82 V N 0.425 120.272 119.914 -0.112 0.000 2.876 82 V HA 0.635 4.757 4.120 0.004 0.000 0.312 82 V C 0.237 176.288 176.094 -0.072 0.000 1.085 82 V CA -0.058 62.193 62.300 -0.082 0.000 0.945 82 V CB 2.256 34.022 31.823 -0.094 0.000 1.017 82 V HN 0.458 nan 8.190 nan 0.000 0.428 83 S N 2.431 118.102 115.700 -0.047 0.000 2.560 83 S HA 0.089 4.561 4.470 0.004 0.000 0.284 83 S C 1.079 175.677 174.600 -0.005 0.000 1.327 83 S CA 0.449 58.629 58.200 -0.032 0.000 1.055 83 S CB 0.858 64.038 63.200 -0.034 0.000 0.868 83 S HN 1.110 nan 8.310 nan 0.000 0.506 84 T N 1.297 115.856 114.554 0.009 0.000 3.186 84 T HA 0.277 4.629 4.350 0.004 0.000 0.257 84 T C -0.086 174.671 174.700 0.095 0.000 1.029 84 T CA -0.512 61.623 62.100 0.060 0.000 0.916 84 T CB -0.398 68.503 68.868 0.056 0.000 1.041 84 T HN 0.468 nan 8.240 nan 0.000 0.562 85 N N 1.429 120.172 118.700 0.071 0.000 2.955 85 N HA 0.316 5.059 4.740 0.004 0.000 0.242 85 N C -0.072 175.495 175.510 0.095 0.000 1.123 85 N CA -0.619 52.477 53.050 0.077 0.000 0.949 85 N CB 0.585 39.091 38.487 0.031 0.000 1.214 85 N HN 0.203 nan 8.380 nan 0.000 0.504 86 F N 2.414 122.372 119.950 0.012 0.000 2.126 86 F HA -0.258 4.271 4.527 0.003 0.000 0.299 86 F C 2.474 178.276 175.800 0.003 0.000 1.096 86 F CA 1.945 59.951 58.000 0.010 0.000 1.255 86 F CB 0.302 39.320 39.000 0.029 0.000 0.997 86 F HN 0.419 nan 8.300 nan 0.000 0.479 87 R N 0.078 120.661 120.500 0.138 0.000 2.073 87 R HA -0.060 4.282 4.340 0.004 0.000 0.229 87 R C 1.755 178.033 176.300 -0.036 0.000 1.120 87 R CA 1.941 58.074 56.100 0.054 0.000 0.967 87 R CB -1.509 28.858 30.300 0.111 0.000 0.862 87 R HN 0.400 nan 8.270 nan 0.000 0.436 88 D N -0.355 120.031 120.400 -0.023 0.000 2.338 88 D HA 0.234 4.876 4.640 0.004 0.000 0.208 88 D C 0.643 176.905 176.300 -0.063 0.000 0.997 88 D CA 0.794 54.773 54.000 -0.034 0.000 0.880 88 D CB -0.064 40.730 40.800 -0.011 0.000 0.980 88 D HN 0.563 nan 8.370 nan 0.000 0.509 89 A N 0.662 123.433 122.820 -0.083 0.000 2.477 89 A HA 0.235 4.557 4.320 0.004 0.000 0.246 89 A C 1.375 178.883 177.584 -0.126 0.000 1.078 89 A CA -0.062 51.918 52.037 -0.094 0.000 0.770 89 A CB 0.556 19.498 19.000 -0.095 0.000 1.011 89 A HN 0.011 nan 8.150 nan 0.000 0.494 90 S N 1.862 117.499 115.700 -0.105 0.000 2.425 90 S HA 0.097 4.570 4.470 0.004 0.000 0.225 90 S C 1.352 175.870 174.600 -0.137 0.000 1.024 90 S CA 0.694 58.827 58.200 -0.112 0.000 0.951 90 S CB -0.162 62.987 63.200 -0.084 0.000 0.796 90 S HN 1.076 nan 8.310 nan 0.000 0.498 91 G N 2.079 110.800 108.800 -0.132 0.000 2.535 91 G HA2 0.447 4.409 3.960 0.004 0.000 0.282 91 G HA3 0.447 4.409 3.960 0.004 0.000 0.282 91 G C -2.849 171.928 174.900 -0.207 0.000 1.350 91 G CA -1.372 43.635 45.100 -0.155 0.000 1.039 91 G HN 0.107 nan 8.290 nan 0.000 0.509 92 P HA 0.378 nan 4.420 nan 0.000 0.267 92 P C -0.264 176.941 177.300 -0.159 0.000 1.201 92 P CA 0.378 63.295 63.100 -0.305 0.000 0.775 92 P CB 1.047 32.465 31.700 -0.470 0.000 0.854 93 A N 2.165 124.916 122.820 -0.116 0.000 2.599 93 A HA 0.832 5.154 4.320 0.004 0.000 0.290 93 A C -1.176 176.526 177.584 0.197 0.000 1.101 93 A CA -0.690 51.344 52.037 -0.004 0.000 0.674 93 A CB 1.256 20.213 19.000 -0.073 0.000 1.277 93 A HN 0.567 nan 8.150 nan 0.000 0.419 94 M N 0.036 119.797 119.600 0.269 0.000 2.550 94 M HA 0.718 5.200 4.480 0.004 0.000 0.292 94 M C -0.144 176.343 176.300 0.311 0.000 1.221 94 M CA -0.302 55.202 55.300 0.341 0.000 0.873 94 M CB 1.844 34.541 32.600 0.162 0.000 1.727 94 M HN 0.947 nan 8.290 nan 0.000 0.459 95 T N -1.114 113.544 114.554 0.173 0.000 2.816 95 T HA 0.409 4.761 4.350 0.004 0.000 0.282 95 T C 0.068 174.878 174.700 0.184 0.000 0.993 95 T CA -0.493 61.640 62.100 0.056 0.000 0.994 95 T CB 0.931 69.692 68.868 -0.178 0.000 1.025 95 T HN 0.799 nan 8.240 nan 0.000 0.529 96 E N -0.065 120.186 120.200 0.085 0.000 2.391 96 E HA 0.300 4.653 4.350 0.004 0.000 0.255 96 E C -0.100 176.454 176.600 -0.075 0.000 1.187 96 E CA -0.527 55.835 56.400 -0.063 0.000 0.941 96 E CB 0.561 30.203 29.700 -0.096 0.000 1.010 96 E HN 0.518 nan 8.360 nan 0.000 0.458 97 I N 2.013 122.425 120.570 -0.263 0.000 2.533 97 I HA 0.008 4.181 4.170 0.004 0.000 0.284 97 I C -0.090 175.990 176.117 -0.062 0.000 1.109 97 I CA -0.138 61.121 61.300 -0.068 0.000 1.412 97 I CB 0.150 38.077 38.000 -0.122 0.000 1.396 97 I HN 0.158 nan 8.210 nan 0.000 0.543 98 V N 2.499 122.401 119.914 -0.019 0.000 2.680 98 V HA 0.465 4.587 4.120 0.004 0.000 0.309 98 V C -0.309 175.732 176.094 -0.088 0.000 1.052 98 V CA -0.890 61.377 62.300 -0.055 0.000 0.908 98 V CB 1.770 33.565 31.823 -0.048 0.000 1.001 98 V HN 0.659 nan 8.190 nan 0.000 0.431 99 E N 3.809 123.944 120.200 -0.108 0.000 1.941 99 E HA 0.254 4.607 4.350 0.004 0.000 0.275 99 E C -0.416 176.039 176.600 -0.242 0.000 1.113 99 E CA -0.366 55.947 56.400 -0.146 0.000 0.878 99 E CB 0.647 30.288 29.700 -0.099 0.000 1.070 99 E HN 0.637 nan 8.360 nan 0.000 0.399 100 Q N 2.217 121.759 119.800 -0.430 0.000 2.317 100 Q HA 0.122 4.465 4.340 0.004 0.000 0.229 100 Q C -1.568 174.038 176.000 -0.657 0.000 0.984 100 Q CA -1.823 53.525 55.803 -0.759 0.000 0.911 100 Q CB 0.357 28.108 28.738 -1.645 0.000 1.217 100 Q HN 0.252 nan 8.270 nan 0.000 0.501 101 P HA -0.158 nan 4.420 nan 0.000 0.216 101 P C 0.872 178.124 177.300 -0.080 0.000 1.150 101 P CA 1.560 64.550 63.100 -0.183 0.000 0.843 101 P CB -0.100 31.601 31.700 0.003 0.000 0.787 102 W N -1.025 120.293 121.300 0.029 0.000 3.139 102 W HA 0.522 5.186 4.660 0.008 0.000 0.260 102 W C 0.410 176.973 176.519 0.074 0.000 1.312 102 W CA 0.506 57.871 57.345 0.034 0.000 1.606 102 W CB -0.255 29.197 29.460 -0.012 0.000 1.118 102 W HN 0.002 nan 8.180 nan 0.000 0.675 103 G N 0.521 109.143 108.800 -0.297 0.000 2.352 103 G HA2 0.148 4.110 3.960 0.004 0.000 0.302 103 G HA3 0.148 4.110 3.960 0.004 0.000 0.302 103 G C -1.816 172.975 174.900 -0.181 0.000 1.370 103 G CA -1.417 43.638 45.100 -0.074 0.000 0.918 103 G HN 0.230 nan 8.290 nan 0.000 0.610 104 R N 0.608 121.096 120.500 -0.020 0.000 2.221 104 R HA 0.603 4.946 4.340 0.004 0.000 0.327 104 R C 0.044 176.373 176.300 0.049 0.000 1.033 104 R CA -0.075 56.017 56.100 -0.013 0.000 0.887 104 R CB 0.542 30.856 30.300 0.023 0.000 1.057 104 R HN 0.778 nan 8.270 nan 0.000 0.455 105 E N 3.687 123.919 120.200 0.053 0.000 2.407 105 E HA 0.336 4.688 4.350 0.004 0.000 0.279 105 E C -1.411 175.280 176.600 0.151 0.000 1.012 105 E CA -1.010 55.445 56.400 0.091 0.000 0.800 105 E CB 1.018 30.817 29.700 0.165 0.000 1.276 105 E HN 0.374 nan 8.360 nan 0.000 0.452 106 F N -0.085 119.945 119.950 0.133 0.000 2.579 106 F HA 0.940 5.471 4.527 0.006 0.000 0.324 106 F C -0.924 174.915 175.800 0.064 0.000 1.058 106 F CA -1.169 56.889 58.000 0.098 0.000 0.944 106 F CB 1.586 40.697 39.000 0.185 0.000 1.245 106 F HN 0.647 nan 8.300 nan 0.000 0.477 107 A N 2.913 125.815 122.820 0.136 0.000 2.337 107 A HA 0.773 5.095 4.320 0.004 0.000 0.329 107 A C -1.734 175.988 177.584 0.230 0.000 1.146 107 A CA -0.835 51.096 52.037 -0.176 0.000 0.800 107 A CB 1.389 19.970 19.000 -0.698 0.000 1.220 107 A HN 1.077 nan 8.150 nan 0.000 0.472 108 L N 2.027 123.436 121.223 0.309 0.000 2.362 108 L HA 0.673 5.015 4.340 0.004 0.000 0.275 108 L C -0.100 176.939 176.870 0.282 0.000 0.998 108 L CA -0.635 54.440 54.840 0.393 0.000 0.820 108 L CB 1.475 43.821 42.059 0.479 0.000 1.270 108 L HN 0.827 nan 8.230 nan 0.000 0.415 109 R N 3.449 124.096 120.500 0.246 0.000 2.255 109 R HA 0.287 4.629 4.340 0.004 0.000 0.326 109 R C -0.918 175.292 176.300 -0.150 0.000 0.986 109 R CA -0.638 55.498 56.100 0.059 0.000 0.847 109 R CB 0.813 31.062 30.300 -0.085 0.000 1.111 109 R HN 0.787 nan 8.270 nan 0.000 0.452 110 D N 4.907 125.191 120.400 -0.193 0.000 2.423 110 D HA 0.183 4.825 4.640 0.004 0.000 0.255 110 D C -1.794 174.172 176.300 -0.558 0.000 1.174 110 D CA -2.058 51.594 54.000 -0.581 0.000 1.008 110 D CB 0.552 41.187 40.800 -0.274 0.000 1.101 110 D HN 0.229 nan 8.370 nan 0.000 0.516 111 P HA 0.038 nan 4.420 nan 0.000 0.226 111 P C 0.895 178.049 177.300 -0.243 0.000 1.153 111 P CA 1.435 64.262 63.100 -0.455 0.000 0.777 111 P CB -0.087 31.349 31.700 -0.440 0.000 0.794 112 A N -0.653 122.061 122.820 -0.177 0.000 2.123 112 A HA 0.390 4.712 4.320 0.004 0.000 0.214 112 A C 1.812 179.355 177.584 -0.069 0.000 1.152 112 A CA 1.167 53.154 52.037 -0.085 0.000 0.728 112 A CB -1.126 17.857 19.000 -0.027 0.000 0.814 112 A HN 0.267 nan 8.150 nan 0.000 0.464 113 G N -1.038 107.708 108.800 -0.089 0.000 2.179 113 G HA2 -0.204 3.758 3.960 0.004 0.000 0.220 113 G HA3 -0.204 3.758 3.960 0.004 0.000 0.220 113 G C -0.047 174.848 174.900 -0.008 0.000 0.990 113 G CA -0.051 45.013 45.100 -0.060 0.000 0.646 113 G HN 0.477 nan 8.290 nan 0.000 0.517 114 N N -0.074 118.638 118.700 0.021 0.000 2.479 114 N HA 0.294 5.037 4.740 0.004 0.000 0.257 114 N C -0.312 175.253 175.510 0.091 0.000 1.232 114 N CA 0.724 53.813 53.050 0.066 0.000 0.920 114 N CB 1.618 40.163 38.487 0.097 0.000 1.105 114 N HN 0.269 nan 8.380 nan 0.000 0.444 115 C N 3.113 122.467 119.300 0.089 0.000 2.264 115 C HA 0.417 4.879 4.460 0.004 0.000 0.322 115 C C -0.301 174.695 174.990 0.010 0.000 1.210 115 C CA -0.442 58.624 59.018 0.079 0.000 1.539 115 C CB -0.989 26.819 27.740 0.114 0.000 2.167 115 C HN 0.386 nan 8.230 nan 0.000 0.463 116 V N 7.370 127.290 119.914 0.010 0.000 2.384 116 V HA 0.443 4.566 4.120 0.004 0.000 0.287 116 V C -0.006 175.873 176.094 -0.359 0.000 1.020 116 V CA -0.455 61.778 62.300 -0.112 0.000 0.850 116 V CB 1.067 32.975 31.823 0.141 0.000 0.987 116 V HN 0.773 nan 8.190 nan 0.000 0.436 117 H N 4.442 122.988 119.070 -0.872 0.000 2.489 117 H HA 0.456 5.015 4.556 0.004 0.000 0.322 117 H C -1.317 173.424 175.328 -0.977 0.000 1.091 117 H CA -0.266 55.221 56.048 -0.935 0.000 1.291 117 H CB 1.589 30.341 29.762 -1.682 0.000 1.436 117 H HN 0.484 nan 8.280 nan 0.000 0.480 118 F N 2.038 121.675 119.950 -0.521 0.000 2.427 118 F HA 0.244 4.774 4.527 0.006 0.000 0.348 118 F C 0.059 175.633 175.800 -0.377 0.000 1.125 118 F CA -0.731 56.967 58.000 -0.504 0.000 0.989 118 F CB 1.711 40.164 39.000 -0.911 0.000 1.165 118 F HN 0.185 nan 8.300 nan 0.000 0.442 119 V N 3.934 123.793 119.914 -0.092 0.000 2.495 119 V HA 0.835 4.957 4.120 0.004 0.000 0.298 119 V C -0.319 175.865 176.094 0.151 0.000 1.031 119 V CA -0.738 61.543 62.300 -0.032 0.000 0.871 119 V CB 1.458 33.139 31.823 -0.235 0.000 0.988 119 V HN 0.855 nan 8.190 nan 0.000 0.432 120 A N 5.353 128.297 122.820 0.207 0.000 2.477 120 A HA 0.516 4.838 4.320 0.004 0.000 0.246 120 A C 0.263 178.109 177.584 0.437 0.000 1.078 120 A CA 0.159 52.355 52.037 0.265 0.000 0.770 120 A CB 0.014 19.121 19.000 0.179 0.000 1.011 120 A HN 1.086 nan 8.150 nan 0.000 0.494 121 E N 0.000 120.431 120.200 0.385 0.000 2.725 121 E HA 0.000 4.352 4.350 0.004 0.000 0.291 121 E CA 0.000 56.573 56.400 0.288 0.000 0.976 121 E CB 0.000 29.810 29.700 0.183 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440