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 3kcm_1_E DATA FIRST_RESID 29 DATA SEQUENCE ENPAPDFTLN TLNGEVVKLS DLKGQVVIVN FWATWCPPCR EEIPSXXRLN DATA SEQUENCE AAXAGKPFRX LCVSIDEGGK VAVEEFFRKT GFTLPVLLDA DKRVGKLYGT DATA SEQUENCE TGVPETFVID RHGVILKKVV GAXEWDHPEV IAFLNNELSK A 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.615 176.600 0.026 0.000 1.382 29 E CA 0.000 56.418 56.400 0.030 0.000 0.976 29 E CB 0.000 29.729 29.700 0.049 0.000 0.812 30 N N 1.931 120.645 118.700 0.023 0.000 2.371 30 N HA 0.324 5.064 4.740 -0.000 0.000 0.243 30 N C -2.303 173.221 175.510 0.024 0.000 1.287 30 N CA -0.868 52.191 53.050 0.015 0.000 0.911 30 N CB 0.548 39.038 38.487 0.005 0.000 1.142 30 N HN 0.287 nan 8.380 nan 0.000 0.451 31 P HA 0.294 nan 4.420 nan 0.000 0.281 31 P C -1.416 175.892 177.300 0.013 0.000 1.264 31 P CA -0.685 62.430 63.100 0.024 0.000 0.824 31 P CB 0.618 32.327 31.700 0.015 0.000 1.092 32 A N 2.272 125.113 122.820 0.036 0.000 2.561 32 A HA 0.264 4.584 4.320 -0.000 0.000 0.234 32 A C -1.924 175.647 177.584 -0.022 0.000 1.055 32 A CA -0.557 51.500 52.037 0.033 0.000 0.756 32 A CB -1.722 17.361 19.000 0.139 0.000 0.986 32 A HN 0.423 nan 8.150 nan 0.000 0.505 33 P HA 0.083 nan 4.420 nan 0.000 0.264 33 P C -0.523 176.836 177.300 0.099 0.000 1.193 33 P CA 0.081 63.119 63.100 -0.103 0.000 0.763 33 P CB 0.469 31.975 31.700 -0.323 0.000 0.810 34 D N 2.466 122.901 120.400 0.058 0.000 2.304 34 D HA 0.453 5.092 4.640 -0.000 0.000 0.247 34 D C -0.629 175.749 176.300 0.130 0.000 1.089 34 D CA 0.032 54.035 54.000 0.005 0.000 0.910 34 D CB 0.256 41.028 40.800 -0.046 0.000 1.199 34 D HN 0.225 nan 8.370 nan 0.000 0.426 35 F N -1.335 118.653 119.950 0.064 0.000 2.741 35 F HA 0.588 5.115 4.527 0.000 0.000 0.313 35 F C -1.311 174.504 175.800 0.026 0.000 1.153 35 F CA -0.902 57.131 58.000 0.054 0.000 0.931 35 F CB 1.387 40.438 39.000 0.085 0.000 1.335 35 F HN 0.042 nan 8.300 nan 0.000 0.460 36 T N 3.007 117.740 114.554 0.298 0.000 3.050 36 T HA 0.684 5.034 4.350 -0.000 0.000 0.310 36 T C -1.121 173.713 174.700 0.223 0.000 0.978 36 T CA -0.405 61.798 62.100 0.171 0.000 1.013 36 T CB 0.975 69.884 68.868 0.068 0.000 1.000 36 T HN 0.659 nan 8.240 nan 0.000 0.447 37 L N 2.890 124.248 121.223 0.225 0.000 2.388 37 L HA 0.544 4.884 4.340 -0.000 0.000 0.264 37 L C -0.049 176.870 176.870 0.082 0.000 0.998 37 L CA -1.269 53.653 54.840 0.136 0.000 0.817 37 L CB 2.110 44.236 42.059 0.112 0.000 1.338 37 L HN 0.493 nan 8.230 nan 0.000 0.414 38 N N 0.295 119.024 118.700 0.048 0.000 2.492 38 N HA 0.199 4.939 4.740 -0.000 0.000 0.260 38 N C -0.016 175.515 175.510 0.035 0.000 1.215 38 N CA 0.020 53.091 53.050 0.035 0.000 0.923 38 N CB 0.797 39.298 38.487 0.023 0.000 1.092 38 N HN 0.665 nan 8.380 nan 0.000 0.448 39 T N -0.988 113.588 114.554 0.037 0.000 2.810 39 T HA 0.239 4.589 4.350 -0.000 0.000 0.277 39 T C 1.479 176.205 174.700 0.044 0.000 0.973 39 T CA -0.729 61.397 62.100 0.044 0.000 0.949 39 T CB 0.389 69.284 68.868 0.044 0.000 1.075 39 T HN 0.301 nan 8.240 nan 0.000 0.537 40 L N 0.791 122.051 121.223 0.062 0.000 2.013 40 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 40 L C 1.941 178.841 176.870 0.051 0.000 1.073 40 L CA 1.560 56.438 54.840 0.063 0.000 0.753 40 L CB -0.640 41.479 42.059 0.100 0.000 0.890 40 L HN 0.756 nan 8.230 nan 0.000 0.432 41 N N 0.408 119.139 118.700 0.051 0.000 2.623 41 N HA 0.073 4.813 4.740 -0.000 0.000 0.263 41 N C 1.020 176.548 175.510 0.031 0.000 1.218 41 N CA 0.752 53.826 53.050 0.040 0.000 0.949 41 N CB 0.557 39.068 38.487 0.041 0.000 1.270 41 N HN 0.416 nan 8.380 nan 0.000 0.507 42 G N 1.355 110.172 108.800 0.028 0.000 2.166 42 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 42 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 42 G C 0.040 174.953 174.900 0.021 0.000 0.986 42 G CA 0.885 45.998 45.100 0.023 0.000 0.683 42 G HN 0.721 nan 8.290 nan 0.000 0.527 43 E N -0.888 119.326 120.200 0.023 0.000 2.284 43 E HA 0.744 5.094 4.350 -0.000 0.000 0.255 43 E C 0.146 176.759 176.600 0.023 0.000 1.052 43 E CA -0.528 55.884 56.400 0.019 0.000 0.904 43 E CB 2.187 31.897 29.700 0.016 0.000 1.217 43 E HN 0.938 nan 8.360 nan 0.000 0.438 44 V N -1.527 118.399 119.914 0.020 0.000 2.823 44 V HA 0.690 4.810 4.120 -0.000 0.000 0.312 44 V C -0.802 175.304 176.094 0.020 0.000 1.072 44 V CA -0.893 61.423 62.300 0.028 0.000 0.937 44 V CB 1.612 33.452 31.823 0.028 0.000 1.013 44 V HN 0.541 nan 8.190 nan 0.000 0.430 45 V N 3.473 123.406 119.914 0.031 0.000 2.540 45 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 45 V C -0.210 175.866 176.094 -0.029 0.000 1.035 45 V CA -0.596 61.706 62.300 0.004 0.000 0.873 45 V CB 1.825 33.657 31.823 0.016 0.000 0.992 45 V HN 1.083 nan 8.190 nan 0.000 0.428 46 K N 3.560 123.907 120.400 -0.089 0.000 2.358 46 K HA 0.436 4.755 4.320 -0.000 0.000 0.260 46 K C 0.540 176.988 176.600 -0.253 0.000 0.956 46 K CA -0.668 55.520 56.287 -0.164 0.000 0.834 46 K CB 1.645 34.085 32.500 -0.100 0.000 1.102 46 K HN 0.521 nan 8.250 nan 0.000 0.431 47 L N 3.971 124.910 121.223 -0.472 0.000 2.017 47 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 47 L C 1.915 178.637 176.870 -0.246 0.000 1.073 47 L CA 2.481 57.043 54.840 -0.464 0.000 0.745 47 L CB -0.526 41.038 42.059 -0.825 0.000 0.894 47 L HN 0.875 nan 8.230 nan 0.000 0.432 48 S N -1.694 113.886 115.700 -0.200 0.000 2.440 48 S HA -0.173 4.297 4.470 -0.000 0.000 0.238 48 S C 1.490 176.041 174.600 -0.082 0.000 1.010 48 S CA 1.146 59.280 58.200 -0.111 0.000 0.972 48 S CB -0.824 62.326 63.200 -0.085 0.000 0.774 48 S HN 0.526 nan 8.310 nan 0.000 0.501 49 D N 1.292 121.637 120.400 -0.092 0.000 2.378 49 D HA 0.146 4.786 4.640 -0.000 0.000 0.227 49 D C 1.045 177.306 176.300 -0.065 0.000 1.012 49 D CA 0.471 54.431 54.000 -0.067 0.000 0.905 49 D CB -0.106 40.656 40.800 -0.063 0.000 0.895 49 D HN 0.467 nan 8.370 nan 0.000 0.532 50 L N -0.089 121.085 121.223 -0.082 0.000 2.769 50 L HA 0.166 4.506 4.340 -0.000 0.000 0.240 50 L C 0.652 177.485 176.870 -0.062 0.000 1.163 50 L CA -0.237 54.556 54.840 -0.078 0.000 0.962 50 L CB 0.231 42.227 42.059 -0.106 0.000 1.258 50 L HN -0.291 nan 8.230 nan 0.000 0.513 51 K N 0.674 121.047 120.400 -0.044 0.000 2.485 51 K HA 0.194 4.514 4.320 -0.000 0.000 0.277 51 K C 1.216 177.804 176.600 -0.020 0.000 0.990 51 K CA 1.003 57.278 56.287 -0.020 0.000 0.994 51 K CB 0.484 32.987 32.500 0.004 0.000 0.906 51 K HN 0.253 nan 8.250 nan 0.000 0.488 52 G N 1.661 110.446 108.800 -0.025 0.000 2.241 52 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 52 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 52 G C -0.064 174.809 174.900 -0.045 0.000 0.998 52 G CA -0.154 44.927 45.100 -0.032 0.000 0.621 52 G HN 0.567 nan 8.290 nan 0.000 0.519 53 Q N -0.437 119.332 119.800 -0.052 0.000 2.348 53 Q HA 0.647 4.987 4.340 -0.000 0.000 0.271 53 Q C -0.475 175.486 176.000 -0.065 0.000 1.067 53 Q CA -0.744 55.028 55.803 -0.053 0.000 0.839 53 Q CB 3.144 31.845 28.738 -0.061 0.000 1.354 53 Q HN 0.416 nan 8.270 nan 0.000 0.447 54 V N 2.401 122.288 119.914 -0.045 0.000 2.546 54 V HA 0.437 4.557 4.120 -0.000 0.000 0.284 54 V C -0.864 175.143 176.094 -0.145 0.000 1.050 54 V CA -0.103 62.171 62.300 -0.043 0.000 0.981 54 V CB 1.143 32.985 31.823 0.033 0.000 0.990 54 V HN 0.522 nan 8.190 nan 0.000 0.474 55 V N 7.532 127.363 119.914 -0.139 0.000 2.735 55 V HA 0.549 4.669 4.120 -0.000 0.000 0.310 55 V C -0.355 175.642 176.094 -0.162 0.000 1.061 55 V CA -0.760 61.391 62.300 -0.248 0.000 0.913 55 V CB 1.911 33.638 31.823 -0.159 0.000 1.005 55 V HN 0.685 nan 8.190 nan 0.000 0.428 56 I N 4.103 124.507 120.570 -0.277 0.000 2.330 56 I HA 0.376 4.545 4.170 -0.000 0.000 0.289 56 I C -0.313 175.705 176.117 -0.166 0.000 1.001 56 I CA -0.375 60.832 61.300 -0.155 0.000 1.193 56 I CB 1.721 39.608 38.000 -0.188 0.000 1.345 56 I HN 0.302 nan 8.210 nan 0.000 0.461 57 V N 6.703 126.574 119.914 -0.071 0.000 2.328 57 V HA 0.322 4.441 4.120 -0.000 0.000 0.278 57 V C 0.045 176.034 176.094 -0.174 0.000 1.021 57 V CA -0.641 61.557 62.300 -0.170 0.000 0.838 57 V CB 1.413 33.125 31.823 -0.184 0.000 0.999 57 V HN 0.699 nan 8.190 nan 0.000 0.447 58 N N 4.257 122.765 118.700 -0.320 0.000 2.443 58 N HA 0.483 5.223 4.740 -0.000 0.000 0.269 58 N C -1.213 174.160 175.510 -0.228 0.000 0.985 58 N CA -0.427 52.501 53.050 -0.203 0.000 0.921 58 N CB 0.891 39.236 38.487 -0.236 0.000 1.195 58 N HN 0.383 nan 8.380 nan 0.000 0.492 59 F N 4.298 124.307 119.950 0.098 0.000 2.411 59 F HA 0.478 5.005 4.527 -0.001 0.000 0.350 59 F C 0.203 176.091 175.800 0.147 0.000 1.114 59 F CA -0.286 57.760 58.000 0.078 0.000 1.135 59 F CB 0.603 39.621 39.000 0.030 0.000 1.120 59 F HN 0.360 nan 8.300 nan 0.000 0.495 60 W N 2.385 123.666 121.300 -0.032 0.000 3.074 60 W HA 0.858 5.518 4.660 -0.001 0.000 0.332 60 W C -2.106 174.224 176.519 -0.314 0.000 1.253 60 W CA -1.835 55.416 57.345 -0.158 0.000 1.180 60 W CB 1.173 30.541 29.460 -0.153 0.000 1.445 60 W HN 0.692 nan 8.180 nan 0.000 0.573 61 A N 0.642 123.098 122.820 -0.607 0.000 2.556 61 A HA 0.544 4.864 4.320 -0.000 0.000 0.294 61 A C 0.235 177.223 177.584 -0.994 0.000 1.091 61 A CA 0.093 51.399 52.037 -1.218 0.000 0.704 61 A CB 1.602 19.516 19.000 -1.809 0.000 1.300 61 A HN 0.690 nan 8.150 nan 0.000 0.406 62 T N 0.496 114.414 114.554 -1.059 0.000 2.788 62 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 62 T C 1.083 175.528 174.700 -0.426 0.000 1.044 62 T CA 2.199 63.841 62.100 -0.764 0.000 1.139 62 T CB -0.296 68.255 68.868 -0.529 0.000 0.867 62 T HN 0.727 nan 8.240 nan 0.000 0.454 63 W N 0.315 121.521 121.300 -0.157 0.000 3.353 63 W HA 0.433 5.092 4.660 -0.001 0.000 0.304 63 W C 0.263 176.779 176.519 -0.006 0.000 1.273 63 W CA -0.955 56.358 57.345 -0.052 0.000 1.773 63 W CB -1.275 28.154 29.460 -0.051 0.000 1.095 63 W HN 0.217 nan 8.180 nan 0.000 0.676 64 C N 4.315 123.547 119.300 -0.113 0.000 2.239 64 C HA 0.386 4.846 4.460 -0.000 0.000 0.323 64 C C -0.511 174.526 174.990 0.079 0.000 1.205 64 C CA -2.357 56.667 59.018 0.010 0.000 1.584 64 C CB 0.681 28.256 27.740 -0.275 0.000 2.201 64 C HN -0.115 nan 8.230 nan 0.000 0.475 65 P HA -0.067 nan 4.420 nan 0.000 0.215 65 P C -1.523 175.850 177.300 0.122 0.000 1.157 65 P CA 2.225 65.410 63.100 0.142 0.000 0.874 65 P CB -0.858 30.923 31.700 0.135 0.000 0.790 66 P HA -0.086 nan 4.420 nan 0.000 0.218 66 P C 1.180 178.536 177.300 0.093 0.000 1.149 66 P CA 1.076 64.228 63.100 0.087 0.000 0.817 66 P CB -0.644 31.102 31.700 0.076 0.000 0.785 67 C N -0.348 119.009 119.300 0.094 0.000 2.398 67 C HA -0.129 4.331 4.460 -0.000 0.000 0.276 67 C C 2.630 177.689 174.990 0.114 0.000 1.222 67 C CA 0.883 59.966 59.018 0.108 0.000 1.746 67 C CB -1.649 26.163 27.740 0.120 0.000 2.039 67 C HN 0.268 nan 8.230 nan 0.000 0.470 68 R N 0.468 121.068 120.500 0.167 0.000 2.189 68 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 68 R C 2.239 178.658 176.300 0.199 0.000 1.092 68 R CA 0.873 57.147 56.100 0.290 0.000 0.989 68 R CB -0.329 30.212 30.300 0.402 0.000 0.876 68 R HN 0.668 nan 8.270 nan 0.000 0.457 69 E N 1.602 121.879 120.200 0.129 0.000 2.230 69 E HA -0.157 4.192 4.350 -0.000 0.000 0.192 69 E C 1.306 177.924 176.600 0.031 0.000 0.987 69 E CA 0.906 57.360 56.400 0.091 0.000 0.841 69 E CB 0.312 30.063 29.700 0.085 0.000 0.783 69 E HN 0.546 nan 8.360 nan 0.000 0.481 70 E N 0.139 120.356 120.200 0.030 0.000 2.478 70 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 70 E C 2.037 178.615 176.600 -0.036 0.000 1.045 70 E CA 0.019 56.444 56.400 0.041 0.000 0.868 70 E CB -0.219 29.574 29.700 0.156 0.000 0.885 70 E HN 0.251 nan 8.360 nan 0.000 0.505 71 I N 1.916 122.375 120.570 -0.186 0.000 2.163 71 I HA -0.177 3.992 4.170 -0.000 0.000 0.243 71 I C -0.380 175.485 176.117 -0.420 0.000 1.085 71 I CA 1.049 62.120 61.300 -0.382 0.000 1.347 71 I CB -1.031 36.625 38.000 -0.573 0.000 1.044 71 I HN 0.163 nan 8.210 nan 0.000 0.408 72 P HA -0.078 nan 4.420 nan 0.000 0.220 72 P C 0.815 178.040 177.300 -0.124 0.000 1.148 72 P CA 0.856 63.787 63.100 -0.282 0.000 0.803 72 P CB -0.145 31.455 31.700 -0.167 0.000 0.782 77 L N 2.401 123.615 121.223 -0.015 0.000 1.994 77 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 77 L C 1.684 178.489 176.870 -0.109 0.000 1.071 77 L CA 2.313 57.128 54.840 -0.042 0.000 0.745 77 L CB -0.749 41.321 42.059 0.019 0.000 0.892 77 L HN 0.124 nan 8.230 nan 0.000 0.431 78 N N -0.191 118.476 118.700 -0.055 0.000 2.036 78 N HA -0.209 4.530 4.740 -0.000 0.000 0.195 78 N C 1.793 177.278 175.510 -0.042 0.000 1.037 78 N CA 1.949 54.993 53.050 -0.011 0.000 0.855 78 N CB -0.404 38.091 38.487 0.013 0.000 1.033 78 N HN 0.536 nan 8.380 nan 0.000 0.423 79 A N -0.010 122.782 122.820 -0.047 0.000 1.972 79 A HA 0.235 4.555 4.320 -0.000 0.000 0.219 79 A C 1.331 178.879 177.584 -0.059 0.000 1.169 79 A CA 1.304 53.315 52.037 -0.043 0.000 0.635 79 A CB -0.960 18.017 19.000 -0.038 0.000 0.810 79 A HN 0.482 nan 8.150 nan 0.000 0.446 83 G N 0.767 109.573 108.800 0.012 0.000 2.175 83 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 83 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 83 G C 0.144 175.051 174.900 0.012 0.000 0.982 83 G CA 0.796 45.901 45.100 0.007 0.000 0.641 83 G HN 0.883 nan 8.290 nan 0.000 0.527 84 K N 0.650 121.065 120.400 0.027 0.000 2.238 84 K HA 0.551 4.870 4.320 -0.000 0.000 0.239 84 K C -2.308 174.336 176.600 0.073 0.000 0.987 84 K CA -1.775 54.533 56.287 0.035 0.000 0.857 84 K CB 2.087 34.597 32.500 0.017 0.000 1.154 84 K HN -0.049 nan 8.250 nan 0.000 0.439 85 P HA 0.028 nan 4.420 nan 0.000 0.235 85 P C -1.312 176.054 177.300 0.110 0.000 1.765 85 P CA 0.228 63.360 63.100 0.054 0.000 1.034 85 P CB -0.467 31.244 31.700 0.019 0.000 1.984 86 F N 2.708 122.634 119.950 -0.040 0.000 2.529 86 F HA 0.544 5.071 4.527 0.001 0.000 0.320 86 F C -0.298 175.477 175.800 -0.042 0.000 1.118 86 F CA -0.896 57.078 58.000 -0.044 0.000 0.915 86 F CB 1.763 40.737 39.000 -0.042 0.000 1.161 86 F HN -0.135 nan 8.300 nan 0.000 0.445 90 C N 3.167 122.402 119.300 -0.107 0.000 2.146 90 C HA 0.423 4.883 4.460 -0.000 0.000 0.338 90 C C 0.788 175.874 174.990 0.161 0.000 1.074 90 C CA -0.615 58.370 59.018 -0.055 0.000 1.527 90 C CB 0.344 27.969 27.740 -0.191 0.000 1.915 90 C HN 0.428 nan 8.230 nan 0.000 0.453 91 V N 4.085 123.960 119.914 -0.065 0.000 2.427 91 V HA 0.236 4.356 4.120 -0.000 0.000 0.268 91 V C 0.688 176.695 176.094 -0.146 0.000 1.046 91 V CA 0.386 62.568 62.300 -0.196 0.000 0.970 91 V CB 1.049 32.491 31.823 -0.636 0.000 1.001 91 V HN 0.864 nan 8.190 nan 0.000 0.476 92 S N 4.756 120.310 115.700 -0.244 0.000 2.508 92 S HA 0.448 4.918 4.470 -0.000 0.000 0.284 92 S C 0.501 174.841 174.600 -0.434 0.000 1.192 92 S CA -0.617 57.150 58.200 -0.722 0.000 1.070 92 S CB 1.036 63.745 63.200 -0.818 0.000 1.004 92 S HN 0.475 nan 8.310 nan 0.000 0.493 93 I N 3.168 123.461 120.570 -0.462 0.000 3.728 93 I HA 0.214 4.384 4.170 -0.000 0.000 0.307 93 I C 0.221 176.249 176.117 -0.148 0.000 1.276 93 I CA -0.093 61.080 61.300 -0.212 0.000 1.285 93 I CB -0.662 37.256 38.000 -0.138 0.000 1.038 93 I HN 0.678 nan 8.210 nan 0.000 0.445 94 D N 1.100 121.340 120.400 -0.265 0.000 2.426 94 D HA -0.095 4.544 4.640 -0.000 0.000 0.261 94 D C 1.532 177.800 176.300 -0.053 0.000 1.245 94 D CA 0.311 54.236 54.000 -0.126 0.000 0.917 94 D CB 0.591 41.236 40.800 -0.260 0.000 1.123 94 D HN 0.112 nan 8.370 nan 0.000 0.508 95 E N 2.281 122.492 120.200 0.020 0.000 2.197 95 E HA -0.250 4.099 4.350 -0.000 0.000 0.205 95 E C 2.074 178.664 176.600 -0.017 0.000 1.029 95 E CA 1.957 58.357 56.400 0.000 0.000 0.828 95 E CB -0.224 29.480 29.700 0.008 0.000 0.737 95 E HN 0.636 nan 8.360 nan 0.000 0.464 96 G N -1.250 107.539 108.800 -0.018 0.000 2.484 96 G HA2 0.192 4.152 3.960 -0.000 0.000 0.218 96 G HA3 0.192 4.152 3.960 -0.000 0.000 0.218 96 G C 1.023 175.899 174.900 -0.041 0.000 1.130 96 G CA 0.544 45.630 45.100 -0.022 0.000 0.784 96 G HN 0.716 nan 8.290 nan 0.000 0.543 97 G N 0.399 109.157 108.800 -0.070 0.000 2.550 97 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.277 97 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.277 97 G C 1.063 175.917 174.900 -0.076 0.000 1.190 97 G CA 0.862 45.918 45.100 -0.073 0.000 0.971 97 G HN 0.543 nan 8.290 nan 0.000 0.559 98 K N -0.075 120.297 120.400 -0.046 0.000 2.009 98 K HA -0.040 4.280 4.320 -0.000 0.000 0.210 98 K C 2.748 179.332 176.600 -0.026 0.000 1.049 98 K CA 2.746 59.014 56.287 -0.031 0.000 0.929 98 K CB -0.533 31.963 32.500 -0.007 0.000 0.714 98 K HN 0.468 nan 8.250 nan 0.000 0.440 99 V N 1.470 121.375 119.914 -0.014 0.000 2.278 99 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 99 V C 2.533 178.626 176.094 -0.002 0.000 1.062 99 V CA 2.198 64.498 62.300 -0.001 0.000 1.038 99 V CB -1.050 30.774 31.823 0.003 0.000 0.646 99 V HN 0.566 nan 8.190 nan 0.000 0.447 100 A N -0.472 122.335 122.820 -0.021 0.000 1.877 100 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 100 A C 2.397 179.963 177.584 -0.030 0.000 1.186 100 A CA 2.224 54.248 52.037 -0.021 0.000 0.620 100 A CB -0.729 18.239 19.000 -0.055 0.000 0.822 100 A HN 0.341 nan 8.150 nan 0.000 0.443 101 V N 0.162 120.011 119.914 -0.107 0.000 2.358 101 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 101 V C 2.590 178.553 176.094 -0.219 0.000 1.047 101 V CA 1.984 64.161 62.300 -0.205 0.000 1.035 101 V CB -0.709 30.950 31.823 -0.275 0.000 0.658 101 V HN 0.500 nan 8.190 nan 0.000 0.452 102 E N 0.256 120.406 120.200 -0.083 0.000 2.033 102 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 102 E C 2.180 178.833 176.600 0.089 0.000 1.011 102 E CA 1.536 57.956 56.400 0.033 0.000 0.815 102 E CB -0.387 29.343 29.700 0.051 0.000 0.755 102 E HN 0.671 nan 8.360 nan 0.000 0.451 103 E N -0.177 120.067 120.200 0.074 0.000 2.065 103 E HA -0.224 4.126 4.350 -0.000 0.000 0.201 103 E C 1.970 178.650 176.600 0.134 0.000 1.016 103 E CA 1.392 57.847 56.400 0.092 0.000 0.818 103 E CB -0.354 29.397 29.700 0.086 0.000 0.749 103 E HN 0.195 nan 8.360 nan 0.000 0.453 104 F N 0.392 120.361 119.950 0.032 0.000 2.186 104 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 104 F C 1.867 177.805 175.800 0.230 0.000 1.090 104 F CA 1.089 59.148 58.000 0.097 0.000 1.307 104 F CB -0.051 39.004 39.000 0.093 0.000 1.019 104 F HN -0.062 nan 8.300 nan 0.000 0.489 105 F N 1.187 121.179 119.950 0.070 0.000 2.163 105 F HA -0.052 4.474 4.527 -0.001 0.000 0.297 105 F C 2.649 178.365 175.800 -0.140 0.000 1.094 105 F CA 1.450 59.425 58.000 -0.042 0.000 1.290 105 F CB -1.430 37.636 39.000 0.112 0.000 1.017 105 F HN 0.024 nan 8.300 nan 0.000 0.483 106 R N 1.260 121.837 120.500 0.128 0.000 2.103 106 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 106 R C 1.646 177.904 176.300 -0.070 0.000 1.142 106 R CA 1.986 58.103 56.100 0.028 0.000 0.960 106 R CB -0.594 29.732 30.300 0.042 0.000 0.858 106 R HN 0.170 nan 8.270 nan 0.000 0.439 107 K N -0.668 119.659 120.400 -0.121 0.000 2.400 107 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 107 K C 1.244 177.669 176.600 -0.292 0.000 1.033 107 K CA 1.194 57.385 56.287 -0.160 0.000 1.021 107 K CB 0.644 33.086 32.500 -0.096 0.000 0.808 107 K HN 0.535 nan 8.250 nan 0.000 0.505 108 T N -3.817 110.448 114.554 -0.480 0.000 2.978 108 T HA 0.176 4.526 4.350 -0.000 0.000 0.248 108 T C 1.442 175.722 174.700 -0.701 0.000 1.018 108 T CA 0.451 62.082 62.100 -0.781 0.000 1.026 108 T CB 0.595 68.596 68.868 -1.445 0.000 1.032 108 T HN 0.207 nan 8.240 nan 0.000 0.485 109 G N 1.381 109.924 108.800 -0.428 0.000 2.143 109 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 109 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 109 G C -0.016 174.783 174.900 -0.169 0.000 0.991 109 G CA -0.205 44.749 45.100 -0.242 0.000 0.689 109 G HN 0.619 nan 8.290 nan 0.000 0.522 110 F N -0.018 119.776 119.950 -0.260 0.000 2.382 110 F HA 0.615 5.142 4.527 -0.001 0.000 0.331 110 F C 1.004 176.284 175.800 -0.865 0.000 1.121 110 F CA 0.142 57.900 58.000 -0.403 0.000 1.183 110 F CB 1.764 40.600 39.000 -0.273 0.000 1.207 110 F HN 0.092 nan 8.300 nan 0.000 0.555 111 T N 3.588 117.779 114.554 -0.605 0.000 2.933 111 T HA 0.685 5.035 4.350 -0.000 0.000 0.305 111 T C -1.300 173.082 174.700 -0.530 0.000 1.092 111 T CA -0.542 61.017 62.100 -0.903 0.000 1.008 111 T CB 1.050 69.667 68.868 -0.419 0.000 1.102 111 T HN 0.499 nan 8.240 nan 0.000 0.469 112 L N 4.208 125.241 121.223 -0.316 0.000 2.506 112 L HA 0.534 4.874 4.340 -0.000 0.000 0.257 112 L C -2.354 174.557 176.870 0.069 0.000 0.964 112 L CA -2.257 52.538 54.840 -0.076 0.000 0.836 112 L CB 3.000 45.010 42.059 -0.082 0.000 1.384 112 L HN 0.510 nan 8.230 nan 0.000 0.410 113 P HA 0.180 nan 4.420 nan 0.000 0.274 113 P C -0.784 176.552 177.300 0.059 0.000 1.291 113 P CA -0.097 63.025 63.100 0.037 0.000 0.815 113 P CB 0.762 32.458 31.700 -0.008 0.000 0.897 114 V N 5.199 125.191 119.914 0.131 0.000 2.547 114 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 114 V C 0.459 176.612 176.094 0.097 0.000 1.040 114 V CA -0.736 61.666 62.300 0.168 0.000 0.913 114 V CB 1.918 33.903 31.823 0.269 0.000 0.992 114 V HN 0.351 nan 8.190 nan 0.000 0.449 115 L N 4.527 125.791 121.223 0.067 0.000 2.365 115 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 115 L C -1.028 175.829 176.870 -0.021 0.000 1.000 115 L CA -0.893 53.956 54.840 0.015 0.000 0.819 115 L CB 1.886 43.936 42.059 -0.015 0.000 1.284 115 L HN 0.313 nan 8.230 nan 0.000 0.418 116 L N 2.264 123.473 121.223 -0.024 0.000 2.349 116 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 116 L C 0.029 176.858 176.870 -0.068 0.000 1.115 116 L CA 0.476 55.284 54.840 -0.053 0.000 0.820 116 L CB 0.738 42.777 42.059 -0.034 0.000 1.135 116 L HN 0.604 nan 8.230 nan 0.000 0.445 117 D N 1.250 121.597 120.400 -0.088 0.000 3.078 117 D HA 0.334 4.973 4.640 -0.000 0.000 0.363 117 D C 1.103 177.367 176.300 -0.060 0.000 1.391 117 D CA 0.123 54.081 54.000 -0.070 0.000 0.754 117 D CB 0.708 41.467 40.800 -0.068 0.000 1.238 117 D HN 0.552 nan 8.370 nan 0.000 0.500 118 A N 0.695 123.481 122.820 -0.058 0.000 1.997 118 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 118 A C 1.684 179.252 177.584 -0.027 0.000 1.172 118 A CA 2.027 54.035 52.037 -0.047 0.000 0.645 118 A CB -0.272 18.704 19.000 -0.039 0.000 0.813 118 A HN 0.470 nan 8.150 nan 0.000 0.454 119 D N -2.319 118.068 120.400 -0.022 0.000 2.339 119 D HA 0.033 4.673 4.640 -0.000 0.000 0.217 119 D C 0.541 176.833 176.300 -0.013 0.000 1.050 119 D CA 0.533 54.524 54.000 -0.014 0.000 0.856 119 D CB 0.044 40.839 40.800 -0.010 0.000 0.922 119 D HN 0.353 nan 8.370 nan 0.000 0.518 120 K N -0.668 119.723 120.400 -0.016 0.000 3.553 120 K HA -0.272 4.048 4.320 -0.000 0.000 0.303 120 K C 1.346 177.931 176.600 -0.025 0.000 1.327 120 K CA 0.976 57.251 56.287 -0.019 0.000 0.983 120 K CB -2.011 30.479 32.500 -0.016 0.000 1.275 120 K HN 0.356 nan 8.250 nan 0.000 0.453 121 R N 1.487 121.979 120.500 -0.014 0.000 2.080 121 R HA -0.102 4.238 4.340 -0.000 0.000 0.236 121 R C 2.134 178.435 176.300 0.003 0.000 1.137 121 R CA 2.297 58.395 56.100 -0.004 0.000 0.943 121 R CB -0.123 30.182 30.300 0.008 0.000 0.846 121 R HN 0.143 nan 8.270 nan 0.000 0.431 122 V N 0.045 119.961 119.914 0.004 0.000 2.427 122 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 122 V C 2.385 178.485 176.094 0.010 0.000 1.051 122 V CA 1.817 64.140 62.300 0.038 0.000 1.048 122 V CB -0.967 30.773 31.823 -0.137 0.000 0.666 122 V HN 0.644 nan 8.190 nan 0.000 0.456 123 G N 0.593 109.319 108.800 -0.122 0.000 2.529 123 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 123 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 123 G C 1.619 176.359 174.900 -0.266 0.000 1.177 123 G CA 1.085 45.908 45.100 -0.462 0.000 0.773 123 G HN 0.494 nan 8.290 nan 0.000 0.573 124 K N -0.394 119.937 120.400 -0.115 0.000 2.148 124 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 124 K C 2.372 178.943 176.600 -0.048 0.000 1.050 124 K CA 0.646 56.893 56.287 -0.067 0.000 0.942 124 K CB -0.239 32.238 32.500 -0.037 0.000 0.724 124 K HN 0.272 nan 8.250 nan 0.000 0.446 125 L N 0.025 121.239 121.223 -0.015 0.000 2.217 125 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 125 L C 1.441 178.238 176.870 -0.122 0.000 1.107 125 L CA 1.521 56.350 54.840 -0.018 0.000 0.783 125 L CB -0.198 41.900 42.059 0.065 0.000 0.919 125 L HN 0.088 nan 8.230 nan 0.000 0.442 126 Y N -0.307 119.864 120.300 -0.215 0.000 2.466 126 Y HA 0.334 4.883 4.550 -0.001 0.000 0.272 126 Y C 1.803 177.613 175.900 -0.150 0.000 1.169 126 Y CA 0.194 58.118 58.100 -0.293 0.000 1.285 126 Y CB -0.217 37.883 38.460 -0.600 0.000 1.078 126 Y HN 0.215 nan 8.280 nan 0.000 0.523 127 G N 1.023 109.809 108.800 -0.024 0.000 2.179 127 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 127 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 127 G C 0.374 175.296 174.900 0.037 0.000 1.010 127 G CA 0.378 45.486 45.100 0.013 0.000 0.736 127 G HN 0.445 nan 8.290 nan 0.000 0.513 128 T N -2.576 111.959 114.554 -0.032 0.000 2.937 128 T HA 0.465 4.815 4.350 -0.000 0.000 0.316 128 T C 1.182 175.879 174.700 -0.005 0.000 1.079 128 T CA 0.891 62.976 62.100 -0.025 0.000 1.131 128 T CB 1.531 70.282 68.868 -0.195 0.000 1.000 128 T HN 0.245 nan 8.240 nan 0.000 0.549 129 T N 1.155 115.726 114.554 0.028 0.000 2.985 129 T HA 0.530 4.880 4.350 -0.000 0.000 0.254 129 T C 0.744 175.472 174.700 0.046 0.000 1.021 129 T CA 0.246 62.365 62.100 0.032 0.000 0.957 129 T CB 0.256 69.147 68.868 0.039 0.000 1.047 129 T HN 1.171 nan 8.240 nan 0.000 0.511 130 G N 0.849 109.683 108.800 0.057 0.000 2.322 130 G HA2 0.470 4.430 3.960 -0.000 0.000 0.295 130 G HA3 0.470 4.430 3.960 -0.000 0.000 0.295 130 G C -1.950 173.007 174.900 0.096 0.000 1.369 130 G CA -0.290 44.863 45.100 0.089 0.000 0.821 130 G HN 0.377 nan 8.290 nan 0.000 0.536 131 V N -1.638 118.339 119.914 0.105 0.000 2.769 131 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 131 V C -2.401 173.745 176.094 0.086 0.000 1.061 131 V CA -2.132 60.217 62.300 0.082 0.000 0.931 131 V CB 1.883 33.690 31.823 -0.027 0.000 1.010 131 V HN 0.781 nan 8.190 nan 0.000 0.433 132 P HA 0.527 nan 4.420 nan 0.000 0.281 132 P C -1.033 176.377 177.300 0.183 0.000 1.249 132 P CA -0.227 62.974 63.100 0.168 0.000 0.810 132 P CB 1.612 33.424 31.700 0.186 0.000 1.008 133 E N 0.034 120.384 120.200 0.251 0.000 2.274 133 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 133 E C -1.259 175.542 176.600 0.334 0.000 0.891 133 E CA -0.472 56.075 56.400 0.244 0.000 0.784 133 E CB 1.414 31.270 29.700 0.260 0.000 1.225 133 E HN 0.304 nan 8.360 nan 0.000 0.412 134 T N 3.301 117.963 114.554 0.180 0.000 2.829 134 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 134 T C -0.943 173.749 174.700 -0.013 0.000 0.999 134 T CA -0.501 61.702 62.100 0.172 0.000 0.983 134 T CB 0.401 69.348 68.868 0.133 0.000 0.968 134 T HN 0.196 nan 8.240 nan 0.000 0.446 135 F N 1.605 121.639 119.950 0.139 0.000 2.444 135 F HA 0.554 5.082 4.527 0.001 0.000 0.342 135 F C -0.030 175.851 175.800 0.135 0.000 1.121 135 F CA -1.138 56.969 58.000 0.178 0.000 0.997 135 F CB 1.391 40.539 39.000 0.246 0.000 1.130 135 F HN 0.198 nan 8.300 nan 0.000 0.454 136 V N 5.140 125.237 119.914 0.304 0.000 2.394 136 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 136 V C 0.046 176.291 176.094 0.252 0.000 1.031 136 V CA -0.706 61.754 62.300 0.267 0.000 0.881 136 V CB 1.524 33.562 31.823 0.358 0.000 0.982 136 V HN 0.557 nan 8.190 nan 0.000 0.451 137 I N 4.312 124.985 120.570 0.172 0.000 2.465 137 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 137 I C -0.299 175.857 176.117 0.064 0.000 1.014 137 I CA -0.692 60.689 61.300 0.135 0.000 1.093 137 I CB 2.115 40.185 38.000 0.117 0.000 1.267 137 I HN 0.760 nan 8.210 nan 0.000 0.431 138 D N 5.118 125.550 120.400 0.053 0.000 2.411 138 D HA 0.157 4.797 4.640 -0.000 0.000 0.251 138 D C 0.921 177.178 176.300 -0.072 0.000 1.201 138 D CA -0.442 53.547 54.000 -0.019 0.000 0.996 138 D CB 0.703 41.490 40.800 -0.022 0.000 1.101 138 D HN 0.353 nan 8.370 nan 0.000 0.504 139 R N -1.243 119.159 120.500 -0.163 0.000 2.211 139 R HA -0.162 4.178 4.340 -0.000 0.000 0.240 139 R C 1.335 177.520 176.300 -0.192 0.000 1.144 139 R CA 1.495 57.472 56.100 -0.206 0.000 0.992 139 R CB -0.535 29.604 30.300 -0.268 0.000 0.869 139 R HN 0.609 nan 8.270 nan 0.000 0.462 140 H N -1.760 117.314 119.070 0.006 0.000 2.539 140 H HA 0.219 4.774 4.556 -0.001 0.000 0.269 140 H C 1.166 176.498 175.328 0.006 0.000 0.980 140 H CA 0.125 56.176 56.048 0.006 0.000 1.152 140 H CB 0.858 30.627 29.762 0.011 0.000 1.407 140 H HN 0.393 nan 8.280 nan 0.000 0.564 141 G N 0.743 109.596 108.800 0.088 0.000 2.157 141 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 141 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 141 G C 0.053 175.003 174.900 0.083 0.000 0.979 141 G CA 0.230 45.367 45.100 0.062 0.000 0.650 141 G HN 0.224 nan 8.290 nan 0.000 0.529 142 V N 1.657 121.636 119.914 0.108 0.000 2.567 142 V HA 0.473 4.593 4.120 -0.000 0.000 0.289 142 V C 1.346 177.524 176.094 0.140 0.000 1.049 142 V CA -0.768 61.600 62.300 0.114 0.000 0.969 142 V CB 1.636 33.531 31.823 0.119 0.000 0.995 142 V HN 0.311 nan 8.190 nan 0.000 0.471 143 I N 3.901 124.571 120.570 0.167 0.000 2.668 143 I HA -0.040 4.130 4.170 -0.000 0.000 0.285 143 I C 0.938 177.177 176.117 0.204 0.000 1.168 143 I CA 0.227 61.666 61.300 0.233 0.000 1.424 143 I CB 0.630 38.817 38.000 0.313 0.000 1.377 143 I HN 0.576 nan 8.210 nan 0.000 0.560 144 L N 6.793 128.150 121.223 0.223 0.000 2.221 144 L HA 0.229 4.569 4.340 -0.000 0.000 0.202 144 L C 0.517 177.515 176.870 0.213 0.000 1.074 144 L CA 1.402 56.378 54.840 0.226 0.000 0.795 144 L CB -0.041 42.181 42.059 0.272 0.000 0.960 144 L HN 0.588 nan 8.230 nan 0.000 0.458 145 K N -0.122 120.404 120.400 0.210 0.000 2.570 145 K HA 0.226 4.546 4.320 -0.000 0.000 0.256 145 K C -1.443 175.193 176.600 0.060 0.000 0.939 145 K CA -0.597 55.765 56.287 0.125 0.000 0.833 145 K CB 1.292 33.867 32.500 0.126 0.000 1.318 145 K HN -0.131 nan 8.250 nan 0.000 0.433 146 K N 3.872 124.239 120.400 -0.055 0.000 2.307 146 K HA 0.401 4.721 4.320 -0.000 0.000 0.263 146 K C -1.398 175.095 176.600 -0.177 0.000 0.973 146 K CA -0.681 55.438 56.287 -0.279 0.000 0.846 146 K CB 1.619 33.929 32.500 -0.316 0.000 1.100 146 K HN 0.315 nan 8.250 nan 0.000 0.438 147 V N 5.064 124.890 119.914 -0.147 0.000 2.357 147 V HA 0.283 4.402 4.120 -0.000 0.000 0.284 147 V C -0.334 175.756 176.094 -0.006 0.000 1.018 147 V CA -0.966 61.324 62.300 -0.018 0.000 0.841 147 V CB 1.428 33.343 31.823 0.154 0.000 0.991 147 V HN 0.526 nan 8.190 nan 0.000 0.437 148 V N 3.669 123.570 119.914 -0.020 0.000 2.481 148 V HA 0.941 5.060 4.120 -0.000 0.000 0.286 148 V C 0.816 176.924 176.094 0.024 0.000 1.042 148 V CA 0.297 62.604 62.300 0.012 0.000 0.928 148 V CB 0.625 32.447 31.823 -0.001 0.000 0.986 148 V HN 1.355 nan 8.190 nan 0.000 0.462 149 G N 2.868 111.703 108.800 0.058 0.000 2.781 149 G HA2 0.288 4.248 3.960 -0.000 0.000 0.683 149 G HA3 0.288 4.248 3.960 -0.000 0.000 0.683 149 G C -0.054 174.883 174.900 0.063 0.000 1.390 149 G CA -0.182 44.947 45.100 0.050 0.000 0.850 149 G HN 1.578 nan 8.290 nan 0.000 0.557 153 W N 1.172 122.411 121.300 -0.101 0.000 2.800 153 W HA -0.047 4.614 4.660 0.001 0.000 0.249 153 W C 1.494 178.003 176.519 -0.017 0.000 1.294 153 W CA 1.006 58.319 57.345 -0.052 0.000 1.402 153 W CB 0.313 29.749 29.460 -0.039 0.000 1.126 153 W HN 0.465 nan 8.180 nan 0.000 0.652 154 D N -2.369 118.122 120.400 0.151 0.000 2.340 154 D HA -0.073 4.567 4.640 -0.000 0.000 0.220 154 D C 0.349 176.753 176.300 0.173 0.000 1.039 154 D CA 0.243 54.325 54.000 0.136 0.000 0.866 154 D CB -0.969 39.895 40.800 0.106 0.000 0.913 154 D HN 0.152 nan 8.370 nan 0.000 0.523 155 H N 0.710 119.770 119.070 -0.017 0.000 2.815 155 H HA 0.031 4.587 4.556 -0.000 0.000 0.350 155 H C -1.338 173.983 175.328 -0.012 0.000 1.080 155 H CA -1.484 54.546 56.048 -0.031 0.000 1.433 155 H CB 1.246 30.970 29.762 -0.063 0.000 1.432 155 H HN -0.059 nan 8.280 nan 0.000 0.592 156 P HA -0.230 nan 4.420 nan 0.000 0.218 156 P C 1.446 178.777 177.300 0.051 0.000 1.154 156 P CA 1.259 64.375 63.100 0.027 0.000 0.872 156 P CB 0.213 31.902 31.700 -0.018 0.000 0.790 157 E N -0.827 119.409 120.200 0.060 0.000 2.097 157 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 157 E C 2.170 178.832 176.600 0.103 0.000 1.000 157 E CA 1.500 57.938 56.400 0.064 0.000 0.804 157 E CB -1.691 28.030 29.700 0.035 0.000 0.740 157 E HN 0.174 nan 8.360 nan 0.000 0.454 158 V N 1.184 121.163 119.914 0.109 0.000 2.261 158 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 158 V C 2.394 178.602 176.094 0.191 0.000 1.047 158 V CA 1.718 64.124 62.300 0.176 0.000 1.015 158 V CB -0.636 31.292 31.823 0.175 0.000 0.642 158 V HN 0.376 nan 8.190 nan 0.000 0.446 159 I N 0.893 121.529 120.570 0.111 0.000 2.145 159 I HA -0.335 3.835 4.170 -0.000 0.000 0.244 159 I C 2.690 178.837 176.117 0.050 0.000 1.075 159 I CA 2.371 63.700 61.300 0.049 0.000 1.332 159 I CB -1.610 36.401 38.000 0.018 0.000 1.033 159 I HN 0.363 nan 8.210 nan 0.000 0.410 160 A N 0.376 123.243 122.820 0.079 0.000 1.898 160 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 160 A C 2.272 179.929 177.584 0.122 0.000 1.181 160 A CA 1.274 53.358 52.037 0.077 0.000 0.620 160 A CB -0.997 18.047 19.000 0.074 0.000 0.819 160 A HN 0.394 nan 8.150 nan 0.000 0.442 161 F N 0.814 120.780 119.950 0.027 0.000 2.095 161 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 161 F C 1.863 177.692 175.800 0.047 0.000 1.104 161 F CA 1.717 59.741 58.000 0.040 0.000 1.232 161 F CB -0.445 38.588 39.000 0.054 0.000 0.987 161 F HN 0.145 nan 8.300 nan 0.000 0.475 162 L N 0.194 121.365 121.223 -0.087 0.000 1.994 162 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 162 L C 2.409 179.191 176.870 -0.147 0.000 1.071 162 L CA 1.481 56.217 54.840 -0.173 0.000 0.745 162 L CB -0.986 41.052 42.059 -0.034 0.000 0.892 162 L HN 0.167 nan 8.230 nan 0.000 0.431 163 N N 0.142 118.791 118.700 -0.085 0.000 2.149 163 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 163 N C 1.636 177.101 175.510 -0.074 0.000 1.019 163 N CA 1.210 54.218 53.050 -0.069 0.000 0.857 163 N CB -0.607 37.854 38.487 -0.043 0.000 0.997 163 N HN 0.375 nan 8.380 nan 0.000 0.426 164 N N 1.210 119.862 118.700 -0.081 0.000 2.069 164 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 164 N C 1.063 176.493 175.510 -0.132 0.000 1.031 164 N CA 0.987 53.988 53.050 -0.082 0.000 0.852 164 N CB 0.107 38.569 38.487 -0.042 0.000 1.018 164 N HN 0.224 nan 8.380 nan 0.000 0.423 165 E N 0.601 120.653 120.200 -0.247 0.000 2.265 165 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 165 E C 1.900 178.419 176.600 -0.136 0.000 0.996 165 E CA 0.220 56.480 56.400 -0.233 0.000 0.832 165 E CB -0.124 29.356 29.700 -0.366 0.000 0.756 165 E HN 0.304 nan 8.360 nan 0.000 0.491 166 L N 1.071 122.231 121.223 -0.104 0.000 2.109 166 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 166 L C 2.439 179.277 176.870 -0.053 0.000 1.086 166 L CA 1.651 56.455 54.840 -0.060 0.000 0.760 166 L CB -1.481 40.554 42.059 -0.039 0.000 0.910 166 L HN 0.116 nan 8.230 nan 0.000 0.437 167 S N -0.820 114.848 115.700 -0.053 0.000 2.447 167 S HA -0.136 4.333 4.470 -0.000 0.000 0.233 167 S C 1.002 175.582 174.600 -0.032 0.000 1.006 167 S CA 0.366 58.544 58.200 -0.035 0.000 0.957 167 S CB -0.527 62.656 63.200 -0.028 0.000 0.773 167 S HN 0.392 nan 8.310 nan 0.000 0.507 168 K N 2.978 123.351 120.400 -0.046 0.000 2.110 168 K HA 0.552 4.872 4.320 -0.000 0.000 0.260 168 K C 0.697 177.274 176.600 -0.038 0.000 1.126 168 K CA 0.273 56.537 56.287 -0.038 0.000 1.005 168 K CB -0.256 32.213 32.500 -0.051 0.000 1.336 168 K HN 0.495 nan 8.250 nan 0.000 0.369 169 A N 0.000 122.812 122.820 -0.013 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 169 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 169 A CB 0.000 19.014 19.000 0.023 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486