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 2frq_1_A DATA FIRST_RESID 0 DATA SEQUENCE ILPDSVDWRE KGCVTEVKYQ GScGACWAFS AVGALEAQLK LKTGKLVSLS DATA SEQUENCE AQNLVDcKYG NKGcNGGFMT TXXXAFQYII DNKGIDSDAS YPYKAMDQKc DATA SEQUENCE QYDSKYRAAT CSKYTELPYG REDVLKEAVA NSVGVDARHP SFFXXXXLYR DATA SEQUENCE SGVYYQNVNH GVXXXXXXLV VGYGKNSWXX XXXXXXXXGH NFGEEGYIRM DATA SEQUENCE ARNASFPSXX XXXXXYPEI 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 0 I HA 0.000 nan 4.170 nan 0.000 0.288 0 I C 0.000 176.133 176.117 0.026 0.000 1.063 0 I CA 0.000 61.309 61.300 0.016 0.000 1.566 0 I CB 0.000 38.008 38.000 0.013 0.000 1.214 1 L N 4.972 126.217 121.223 0.036 0.000 2.333 1 L HA 0.648 4.988 4.340 -0.000 0.000 0.269 1 L C -2.209 174.714 176.870 0.089 0.000 1.010 1 L CA -1.736 53.145 54.840 0.068 0.000 0.818 1 L CB 1.871 43.975 42.059 0.076 0.000 1.306 1 L HN 0.327 nan 8.230 nan 0.000 0.430 2 P HA 0.075 nan 4.420 nan 0.000 0.269 2 P C -0.342 177.067 177.300 0.182 0.000 1.215 2 P CA -0.259 62.891 63.100 0.083 0.000 0.780 2 P CB 0.660 32.362 31.700 0.003 0.000 0.898 3 D N -0.624 119.847 120.400 0.117 0.000 2.224 3 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 3 D C 0.055 176.498 176.300 0.238 0.000 0.965 3 D CA 1.382 55.478 54.000 0.160 0.000 0.852 3 D CB 0.151 40.995 40.800 0.073 0.000 0.947 3 D HN 0.221 nan 8.370 nan 0.000 0.494 4 S N -0.894 114.829 115.700 0.038 0.000 2.546 4 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 4 S C -0.771 173.543 174.600 -0.477 0.000 1.121 4 S CA -0.784 57.303 58.200 -0.187 0.000 0.887 4 S CB 3.096 66.237 63.200 -0.099 0.000 1.094 4 S HN -0.187 nan 8.310 nan 0.000 0.474 5 V N 1.936 121.381 119.914 -0.783 0.000 2.888 5 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 5 V C -1.538 174.287 176.094 -0.449 0.000 1.114 5 V CA -0.638 61.257 62.300 -0.675 0.000 0.940 5 V CB 2.259 33.572 31.823 -0.850 0.000 1.021 5 V HN 0.914 nan 8.190 nan 0.000 0.426 6 D N 2.122 122.298 120.400 -0.373 0.000 2.375 6 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 6 D C 0.013 176.191 176.300 -0.203 0.000 1.361 6 D CA -0.440 53.439 54.000 -0.201 0.000 0.995 6 D CB 1.102 41.806 40.800 -0.160 0.000 1.312 6 D HN 0.477 nan 8.370 nan 0.000 0.576 7 W N 2.569 123.828 121.300 -0.068 0.000 2.468 7 W HA 0.012 4.672 4.660 -0.000 0.000 0.262 7 W C 2.114 178.618 176.519 -0.025 0.000 1.241 7 W CA 0.199 57.522 57.345 -0.037 0.000 1.232 7 W CB 0.108 29.562 29.460 -0.010 0.000 1.124 7 W HN 0.315 nan 8.180 nan 0.000 0.597 8 R N 0.216 120.791 120.500 0.124 0.000 2.148 8 R HA -0.121 4.219 4.340 -0.000 0.000 0.227 8 R C 1.620 177.930 176.300 0.017 0.000 1.103 8 R CA 1.358 57.499 56.100 0.068 0.000 0.983 8 R CB -0.377 29.915 30.300 -0.014 0.000 0.874 8 R HN 0.335 nan 8.270 nan 0.000 0.451 9 E N 0.642 120.818 120.200 -0.040 0.000 2.268 9 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 9 E C 1.016 177.583 176.600 -0.054 0.000 0.995 9 E CA 0.846 57.206 56.400 -0.067 0.000 0.836 9 E CB 0.168 29.797 29.700 -0.119 0.000 0.763 9 E HN 0.291 nan 8.360 nan 0.000 0.491 10 K N -0.352 120.028 120.400 -0.034 0.000 2.387 10 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 10 K C 0.769 177.420 176.600 0.084 0.000 1.022 10 K CA 0.370 56.656 56.287 -0.001 0.000 1.128 10 K CB 0.930 33.403 32.500 -0.044 0.000 0.853 10 K HN 0.143 nan 8.250 nan 0.000 0.523 11 G N 0.962 109.811 108.800 0.081 0.000 2.198 11 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 11 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 11 G C 0.536 175.509 174.900 0.120 0.000 1.025 11 G CA 0.296 45.449 45.100 0.087 0.000 0.769 11 G HN 0.447 nan 8.290 nan 0.000 0.507 12 C N -0.097 119.311 119.300 0.181 0.000 2.884 12 C HA 0.551 5.011 4.460 -0.000 0.000 0.287 12 C C 0.960 176.029 174.990 0.131 0.000 1.310 12 C CA -0.191 58.930 59.018 0.172 0.000 1.725 12 C CB -0.568 27.335 27.740 0.271 0.000 2.060 12 C HN 0.404 nan 8.230 nan 0.000 0.618 13 V N 1.691 121.689 119.914 0.139 0.000 2.531 13 V HA 0.433 4.553 4.120 -0.000 0.000 0.301 13 V C 0.540 176.707 176.094 0.122 0.000 1.034 13 V CA -0.244 62.138 62.300 0.137 0.000 0.865 13 V CB 1.866 33.805 31.823 0.193 0.000 0.995 13 V HN 0.462 nan 8.190 nan 0.000 0.424 14 T N 1.412 116.026 114.554 0.101 0.000 2.770 14 T HA 0.452 4.802 4.350 -0.000 0.000 0.281 14 T C 0.166 174.929 174.700 0.104 0.000 0.981 14 T CA -0.648 61.506 62.100 0.090 0.000 0.955 14 T CB 0.676 69.586 68.868 0.070 0.000 1.060 14 T HN 0.648 nan 8.240 nan 0.000 0.531 15 E N -0.056 120.199 120.200 0.092 0.000 2.418 15 E HA 0.263 4.613 4.350 -0.000 0.000 0.261 15 E C -0.308 176.333 176.600 0.068 0.000 1.070 15 E CA -0.485 55.975 56.400 0.100 0.000 0.931 15 E CB 0.478 30.233 29.700 0.092 0.000 0.954 15 E HN 0.360 nan 8.360 nan 0.000 0.439 16 V N 3.687 123.644 119.914 0.072 0.000 2.637 16 V HA -0.004 4.116 4.120 -0.000 0.000 0.296 16 V C 0.448 176.508 176.094 -0.056 0.000 1.046 16 V CA 0.183 62.465 62.300 -0.031 0.000 1.066 16 V CB 0.573 32.387 31.823 -0.015 0.000 0.968 16 V HN 0.519 nan 8.190 nan 0.000 0.483 17 K N 3.400 123.678 120.400 -0.202 0.000 2.168 17 K HA 0.433 4.753 4.320 -0.000 0.000 0.239 17 K C -0.912 175.475 176.600 -0.354 0.000 0.999 17 K CA -0.674 55.431 56.287 -0.304 0.000 0.900 17 K CB 1.558 33.729 32.500 -0.548 0.000 1.111 17 K HN 0.641 nan 8.250 nan 0.000 0.452 18 Y N 1.897 121.941 120.300 -0.427 0.000 2.376 18 Y HA 0.060 4.610 4.550 -0.000 0.000 0.326 18 Y C 1.320 177.080 175.900 -0.233 0.000 0.970 18 Y CA -0.257 57.677 58.100 -0.277 0.000 1.248 18 Y CB 1.106 39.484 38.460 -0.137 0.000 1.117 18 Y HN 0.603 nan 8.280 nan 0.000 0.476 19 Q N 4.433 123.879 119.800 -0.590 0.000 2.297 19 Q HA 0.238 4.578 4.340 -0.000 0.000 0.204 19 Q C 1.187 177.151 176.000 -0.060 0.000 0.962 19 Q CA 0.794 56.490 55.803 -0.177 0.000 0.879 19 Q CB 0.179 28.899 28.738 -0.031 0.000 0.947 19 Q HN 0.932 nan 8.270 nan 0.000 0.462 20 G N 1.700 110.056 108.800 -0.740 0.000 2.547 20 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.271 20 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.271 20 G C 0.570 175.340 174.900 -0.217 0.000 1.209 20 G CA 0.917 45.724 45.100 -0.488 0.000 0.959 20 G HN 0.783 nan 8.290 nan 0.000 0.563 21 S N -1.306 114.354 115.700 -0.066 0.000 2.650 21 S HA 0.296 4.766 4.470 -0.000 0.000 0.219 21 S C 1.055 175.653 174.600 -0.003 0.000 0.960 21 S CA 1.031 59.204 58.200 -0.044 0.000 0.925 21 S CB -0.443 62.745 63.200 -0.021 0.000 0.775 21 S HN 1.679 nan 8.310 nan 0.000 0.525 22 c N 2.611 121.238 118.600 0.044 0.000 2.295 22 c HA 0.765 5.335 4.570 -0.000 0.000 0.331 22 c C 1.284 175.462 174.090 0.146 0.000 1.280 22 c CA -0.614 55.773 56.329 0.096 0.000 1.746 22 c CB -0.463 42.118 42.510 0.119 0.000 2.328 22 c HN 0.561 nan 8.230 nan 0.000 0.521 23 G N 4.773 113.658 108.800 0.142 0.000 3.102 23 G HA2 0.424 4.384 3.960 -0.000 0.000 0.264 23 G HA3 0.424 4.384 3.960 -0.000 0.000 0.264 23 G C 0.703 175.760 174.900 0.263 0.000 0.788 23 G CA 0.429 45.642 45.100 0.189 0.000 2.029 23 G HN 1.324 nan 8.290 nan 0.000 0.608 24 A N 0.570 123.497 122.820 0.179 0.000 2.507 24 A HA 0.224 4.544 4.320 -0.000 0.000 0.270 24 A C 2.195 179.651 177.584 -0.214 0.000 1.318 24 A CA 0.508 52.465 52.037 -0.133 0.000 0.924 24 A CB -0.803 18.113 19.000 -0.140 0.000 1.061 24 A HN 0.981 nan 8.150 nan 0.000 0.516 25 C N -0.932 118.411 119.300 0.072 0.000 2.401 25 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 25 C C 2.505 177.421 174.990 -0.122 0.000 1.233 25 C CA 1.044 60.069 59.018 0.011 0.000 1.753 25 C CB -1.921 25.808 27.740 -0.020 0.000 2.029 25 C HN 0.862 nan 8.230 nan 0.000 0.478 26 W N 2.495 123.706 121.300 -0.148 0.000 2.363 26 W HA 0.055 4.715 4.660 -0.000 0.000 0.296 26 W C 2.256 178.631 176.519 -0.240 0.000 1.212 26 W CA 1.390 58.608 57.345 -0.211 0.000 1.260 26 W CB -1.595 27.724 29.460 -0.236 0.000 1.131 26 W HN 0.487 nan 8.180 nan 0.000 0.530 27 A N 0.797 122.840 122.820 -1.295 0.000 1.898 27 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 27 A C 1.946 179.072 177.584 -0.764 0.000 1.181 27 A CA 1.378 52.663 52.037 -1.255 0.000 0.620 27 A CB -1.408 16.588 19.000 -1.673 0.000 0.819 27 A HN 0.232 nan 8.150 nan 0.000 0.442 28 F N -0.103 119.533 119.950 -0.523 0.000 2.186 28 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 28 F C 2.978 178.616 175.800 -0.269 0.000 1.090 28 F CA 1.419 59.195 58.000 -0.372 0.000 1.307 28 F CB -0.173 38.607 39.000 -0.367 0.000 1.019 28 F HN 0.280 nan 8.300 nan 0.000 0.489 29 S N 0.061 115.704 115.700 -0.096 0.000 2.356 29 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 29 S C 2.293 176.864 174.600 -0.048 0.000 1.032 29 S CA 1.233 59.385 58.200 -0.080 0.000 1.005 29 S CB -0.537 62.602 63.200 -0.102 0.000 0.867 29 S HN 0.301 nan 8.310 nan 0.000 0.449 30 A N 1.374 124.101 122.820 -0.156 0.000 1.877 30 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 30 A C 2.476 180.102 177.584 0.069 0.000 1.186 30 A CA 2.114 54.051 52.037 -0.167 0.000 0.620 30 A CB -1.341 17.361 19.000 -0.498 0.000 0.822 30 A HN 0.978 nan 8.150 nan 0.000 0.443 31 V N -1.652 118.224 119.914 -0.063 0.000 2.407 31 V HA -0.041 4.079 4.120 -0.000 0.000 0.248 31 V C 2.369 178.482 176.094 0.032 0.000 1.055 31 V CA 2.013 64.302 62.300 -0.019 0.000 1.049 31 V CB -1.845 29.912 31.823 -0.111 0.000 0.662 31 V HN 0.420 nan 8.190 nan 0.000 0.455 32 G N 0.149 108.966 108.800 0.028 0.000 2.440 32 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 32 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 32 G C 1.738 176.660 174.900 0.037 0.000 1.154 32 G CA 1.360 46.480 45.100 0.033 0.000 0.767 32 G HN 0.893 nan 8.290 nan 0.000 0.552 33 A N 0.221 123.091 122.820 0.084 0.000 1.898 33 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 33 A C 2.335 179.933 177.584 0.024 0.000 1.181 33 A CA 1.602 53.681 52.037 0.071 0.000 0.620 33 A CB -0.401 18.727 19.000 0.213 0.000 0.819 33 A HN 0.403 nan 8.150 nan 0.000 0.442 34 L N 0.059 121.332 121.223 0.085 0.000 2.156 34 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 34 L C 2.091 178.969 176.870 0.013 0.000 1.095 34 L CA 1.988 56.849 54.840 0.036 0.000 0.770 34 L CB -0.590 41.524 42.059 0.092 0.000 0.914 34 L HN 0.505 nan 8.230 nan 0.000 0.439 35 E N -0.515 119.698 120.200 0.021 0.000 2.118 35 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 35 E C 2.187 178.787 176.600 0.001 0.000 0.992 35 E CA 1.230 57.641 56.400 0.019 0.000 0.804 35 E CB -0.277 29.441 29.700 0.030 0.000 0.741 35 E HN 0.644 nan 8.360 nan 0.000 0.458 36 A N 1.074 123.871 122.820 -0.038 0.000 1.898 36 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 36 A C 2.101 179.633 177.584 -0.087 0.000 1.181 36 A CA 1.115 53.099 52.037 -0.087 0.000 0.620 36 A CB -0.254 18.602 19.000 -0.241 0.000 0.819 36 A HN 0.094 nan 8.150 nan 0.000 0.442 37 Q N -0.841 118.906 119.800 -0.088 0.000 2.167 37 Q HA -0.128 4.211 4.340 -0.000 0.000 0.202 37 Q C 2.052 178.042 176.000 -0.016 0.000 0.970 37 Q CA 1.253 57.019 55.803 -0.060 0.000 0.855 37 Q CB -0.654 28.051 28.738 -0.055 0.000 0.911 37 Q HN 0.590 nan 8.270 nan 0.000 0.438 38 L N 1.283 122.505 121.223 -0.003 0.000 2.046 38 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 38 L C 2.250 179.134 176.870 0.025 0.000 1.077 38 L CA 1.882 56.732 54.840 0.016 0.000 0.747 38 L CB -0.488 41.586 42.059 0.025 0.000 0.896 38 L HN 0.004 nan 8.230 nan 0.000 0.432 39 K N -0.223 120.194 120.400 0.028 0.000 2.057 39 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 39 K C 1.966 178.596 176.600 0.051 0.000 1.049 39 K CA 1.836 58.150 56.287 0.045 0.000 0.931 39 K CB -0.604 31.931 32.500 0.059 0.000 0.714 39 K HN 0.433 nan 8.250 nan 0.000 0.440 40 L N 0.060 121.311 121.223 0.048 0.000 2.131 40 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 40 L C 2.788 179.684 176.870 0.044 0.000 1.092 40 L CA 1.838 56.714 54.840 0.060 0.000 0.759 40 L CB -0.665 41.426 42.059 0.054 0.000 0.903 40 L HN 0.347 nan 8.230 nan 0.000 0.435 41 K N -0.129 120.289 120.400 0.031 0.000 2.128 41 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 41 K C 1.983 178.600 176.600 0.029 0.000 1.050 41 K CA 1.455 57.759 56.287 0.027 0.000 0.966 41 K CB -0.988 31.524 32.500 0.021 0.000 0.759 41 K HN 0.494 nan 8.250 nan 0.000 0.454 42 T N -5.349 109.224 114.554 0.031 0.000 2.985 42 T HA 0.379 4.729 4.350 -0.000 0.000 0.254 42 T C 1.734 176.454 174.700 0.033 0.000 1.021 42 T CA 1.226 63.345 62.100 0.031 0.000 0.957 42 T CB 0.564 69.451 68.868 0.031 0.000 1.047 42 T HN 1.359 nan 8.240 nan 0.000 0.511 43 G N 1.731 110.553 108.800 0.037 0.000 2.176 43 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 43 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 43 G C -0.138 174.786 174.900 0.039 0.000 0.979 43 G CA 0.164 45.287 45.100 0.039 0.000 0.641 43 G HN 0.701 nan 8.290 nan 0.000 0.530 44 K N -0.205 120.219 120.400 0.039 0.000 2.206 44 K HA 0.673 4.993 4.320 -0.000 0.000 0.264 44 K C -0.803 175.823 176.600 0.043 0.000 0.967 44 K CA -1.039 55.271 56.287 0.039 0.000 0.844 44 K CB 2.489 35.011 32.500 0.038 0.000 1.099 44 K HN 0.100 nan 8.250 nan 0.000 0.441 45 L N 3.766 125.016 121.223 0.045 0.000 2.255 45 L HA 0.322 4.662 4.340 -0.000 0.000 0.289 45 L C -1.302 175.596 176.870 0.047 0.000 1.046 45 L CA -0.371 54.498 54.840 0.049 0.000 0.816 45 L CB 1.206 43.298 42.059 0.055 0.000 1.197 45 L HN 0.370 nan 8.230 nan 0.000 0.427 46 V N 3.768 123.709 119.914 0.046 0.000 2.577 46 V HA 0.430 4.550 4.120 -0.000 0.000 0.303 46 V C 0.142 176.264 176.094 0.046 0.000 1.042 46 V CA -0.706 61.622 62.300 0.046 0.000 0.872 46 V CB 1.899 33.749 31.823 0.046 0.000 0.998 46 V HN 0.761 nan 8.190 nan 0.000 0.423 47 S N 5.351 121.080 115.700 0.048 0.000 2.533 47 S HA 0.493 4.963 4.470 -0.000 0.000 0.282 47 S C -0.106 174.517 174.600 0.038 0.000 1.304 47 S CA -0.227 58.001 58.200 0.047 0.000 1.063 47 S CB 0.141 63.374 63.200 0.056 0.000 0.881 47 S HN 0.459 nan 8.310 nan 0.000 0.493 48 L N 2.050 123.287 121.223 0.023 0.000 2.375 48 L HA 0.416 4.756 4.340 -0.000 0.000 0.268 48 L C 0.839 177.685 176.870 -0.040 0.000 1.058 48 L CA -0.650 54.195 54.840 0.009 0.000 0.803 48 L CB 1.141 43.206 42.059 0.010 0.000 1.212 48 L HN 0.496 nan 8.230 nan 0.000 0.451 49 S N 0.811 116.480 115.700 -0.052 0.000 2.503 49 S HA 0.199 4.669 4.470 -0.000 0.000 0.317 49 S C 1.005 175.424 174.600 -0.302 0.000 1.162 49 S CA -0.091 58.022 58.200 -0.145 0.000 1.124 49 S CB 0.518 63.627 63.200 -0.151 0.000 1.207 49 S HN 0.682 nan 8.310 nan 0.000 0.538 50 A N 4.469 127.045 122.820 -0.408 0.000 1.969 50 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 50 A C 2.061 179.307 177.584 -0.563 0.000 1.169 50 A CA 1.434 53.048 52.037 -0.705 0.000 0.635 50 A CB -0.602 17.524 19.000 -1.457 0.000 0.810 50 A HN 0.750 nan 8.150 nan 0.000 0.445 51 Q N 0.571 120.163 119.800 -0.347 0.000 2.124 51 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 51 Q C 1.789 177.437 176.000 -0.586 0.000 0.977 51 Q CA 2.108 57.737 55.803 -0.290 0.000 0.850 51 Q CB -0.649 28.020 28.738 -0.115 0.000 0.901 51 Q HN 0.819 nan 8.270 nan 0.000 0.429 52 N N -1.211 116.947 118.700 -0.903 0.000 2.104 52 N HA -0.172 4.567 4.740 -0.000 0.000 0.190 52 N C 1.554 176.808 175.510 -0.426 0.000 1.024 52 N CA 1.218 53.768 53.050 -0.832 0.000 0.853 52 N CB -0.062 38.137 38.487 -0.479 0.000 1.008 52 N HN 0.278 nan 8.380 nan 0.000 0.424 53 L N 0.089 121.058 121.223 -0.424 0.000 2.027 53 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 53 L C 2.367 179.061 176.870 -0.294 0.000 1.074 53 L CA 0.631 55.218 54.840 -0.422 0.000 0.745 53 L CB -0.479 41.286 42.059 -0.491 0.000 0.898 53 L HN 0.093 nan 8.230 nan 0.000 0.433 54 V N 0.134 119.852 119.914 -0.326 0.000 2.332 54 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 54 V C 1.996 178.083 176.094 -0.012 0.000 1.055 54 V CA 2.055 64.302 62.300 -0.088 0.000 1.038 54 V CB -0.505 31.248 31.823 -0.116 0.000 0.651 54 V HN 0.466 nan 8.190 nan 0.000 0.450 55 D N -1.146 119.210 120.400 -0.073 0.000 2.249 55 D HA 0.000 4.640 4.640 -0.000 0.000 0.205 55 D C 0.697 176.986 176.300 -0.018 0.000 0.962 55 D CA 0.657 54.662 54.000 0.008 0.000 0.860 55 D CB -0.133 40.741 40.800 0.123 0.000 0.955 55 D HN 0.439 nan 8.370 nan 0.000 0.505 56 c N 1.568 120.072 118.600 -0.160 0.000 2.258 56 c HA 0.351 4.921 4.570 -0.000 0.000 0.321 56 c C 0.830 174.595 174.090 -0.542 0.000 1.168 56 c CA -1.060 55.111 56.329 -0.264 0.000 1.531 56 c CB -0.301 42.074 42.510 -0.225 0.000 2.095 56 c HN 0.355 nan 8.230 nan 0.000 0.449 57 K N 0.111 120.489 120.400 -0.037 0.000 3.606 57 K HA -0.271 4.049 4.320 -0.000 0.000 0.279 57 K C 0.003 176.325 176.600 -0.463 0.000 1.137 57 K CA 1.865 58.016 56.287 -0.227 0.000 1.058 57 K CB -1.482 30.863 32.500 -0.258 0.000 1.343 57 K HN 0.691 nan 8.250 nan 0.000 0.462 58 Y N 0.548 120.829 120.300 -0.031 0.000 2.555 58 Y HA 0.328 4.878 4.550 -0.000 0.000 0.259 58 Y C 1.574 177.430 175.900 -0.073 0.000 1.179 58 Y CA 0.142 58.215 58.100 -0.046 0.000 1.230 58 Y CB 1.426 39.871 38.460 -0.026 0.000 1.146 58 Y HN 0.346 nan 8.280 nan 0.000 0.526 59 G N 0.774 109.575 108.800 0.002 0.000 2.168 59 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 59 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 59 G C -0.096 174.837 174.900 0.056 0.000 0.997 59 G CA 0.322 45.439 45.100 0.028 0.000 0.708 59 G HN 0.505 nan 8.290 nan 0.000 0.520 60 N N -0.537 118.125 118.700 -0.064 0.000 2.492 60 N HA 0.590 5.330 4.740 -0.000 0.000 0.289 60 N C 0.462 175.837 175.510 -0.225 0.000 1.133 60 N CA -0.673 52.183 53.050 -0.324 0.000 0.961 60 N CB 0.838 38.997 38.487 -0.547 0.000 1.186 60 N HN 0.151 nan 8.380 nan 0.000 0.493 61 K N 1.166 121.397 120.400 -0.281 0.000 2.792 61 K HA 0.220 4.540 4.320 -0.000 0.000 0.207 61 K C 0.725 177.316 176.600 -0.015 0.000 1.103 61 K CA -0.390 55.826 56.287 -0.119 0.000 1.048 61 K CB 0.874 33.302 32.500 -0.119 0.000 0.777 61 K HN 0.845 nan 8.250 nan 0.000 0.468 62 G N 1.390 110.244 108.800 0.090 0.000 2.629 62 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.313 62 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.313 62 G C 1.053 176.137 174.900 0.306 0.000 1.217 62 G CA 0.553 45.810 45.100 0.263 0.000 0.994 62 G HN 0.398 nan 8.290 nan 0.000 0.549 63 c N 1.697 120.398 118.600 0.168 0.000 2.485 63 c HA 0.165 4.735 4.570 -0.000 0.000 0.283 63 c C 1.940 176.103 174.090 0.121 0.000 1.478 63 c CA 0.902 57.321 56.329 0.149 0.000 1.741 63 c CB -1.405 41.152 42.510 0.078 0.000 1.675 63 c HN 0.537 nan 8.230 nan 0.000 0.573 64 N N 0.582 119.332 118.700 0.082 0.000 2.238 64 N HA 0.287 5.027 4.740 -0.000 0.000 0.222 64 N C 0.602 176.087 175.510 -0.041 0.000 1.133 64 N CA 0.765 53.826 53.050 0.017 0.000 0.854 64 N CB 0.705 39.182 38.487 -0.016 0.000 1.041 64 N HN 0.599 nan 8.380 nan 0.000 0.510 65 G N -1.077 107.719 108.800 -0.006 0.000 2.515 65 G HA2 0.309 4.269 3.960 -0.000 0.000 0.686 65 G HA3 0.309 4.269 3.960 -0.000 0.000 0.686 65 G C -0.468 173.885 174.900 -0.912 0.000 1.274 65 G CA -0.599 44.344 45.100 -0.261 0.000 0.874 65 G HN 0.462 nan 8.290 nan 0.000 0.631 66 G N -1.260 106.641 108.800 -1.498 0.000 2.428 66 G HA2 0.766 4.726 3.960 -0.000 0.000 0.304 66 G HA3 0.766 4.726 3.960 -0.000 0.000 0.304 66 G C -1.556 172.547 174.900 -1.328 0.000 1.303 66 G CA -0.458 43.493 45.100 -1.915 0.000 0.825 66 G HN 1.160 nan 8.290 nan 0.000 0.484 67 F N -0.147 119.413 119.950 -0.649 0.000 2.508 67 F HA 0.582 5.109 4.527 -0.000 0.000 0.325 67 F C 1.332 177.034 175.800 -0.162 0.000 1.090 67 F CA -0.926 56.903 58.000 -0.286 0.000 0.945 67 F CB 2.326 41.169 39.000 -0.262 0.000 1.156 67 F HN 0.286 nan 8.300 nan 0.000 0.463 68 M N 0.371 119.966 119.600 -0.009 0.000 2.200 68 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 68 M C 2.257 178.151 176.300 -0.677 0.000 1.066 68 M CA 1.868 56.955 55.300 -0.354 0.000 1.127 68 M CB -0.820 31.587 32.600 -0.321 0.000 1.379 68 M HN 0.811 nan 8.290 nan 0.000 0.420 69 T N -2.109 112.252 114.554 -0.322 0.000 2.708 69 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 69 T C 1.326 175.734 174.700 -0.486 0.000 1.037 69 T CA 1.372 63.200 62.100 -0.454 0.000 1.146 69 T CB -1.528 67.209 68.868 -0.219 0.000 0.865 69 T HN 0.536 nan 8.240 nan 0.000 0.435 75 F N 1.400 121.269 119.950 -0.136 0.000 2.134 75 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 75 F C 2.512 178.272 175.800 -0.066 0.000 1.097 75 F CA 1.950 59.865 58.000 -0.141 0.000 1.264 75 F CB -0.716 38.114 39.000 -0.283 0.000 1.001 75 F HN 0.384 nan 8.300 nan 0.000 0.479 76 Q N -0.459 119.415 119.800 0.123 0.000 2.124 76 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 76 Q C 2.119 178.195 176.000 0.126 0.000 0.977 76 Q CA 1.618 57.564 55.803 0.237 0.000 0.850 76 Q CB -0.876 28.071 28.738 0.349 0.000 0.901 76 Q HN 0.548 nan 8.270 nan 0.000 0.429 77 Y N 0.003 120.151 120.300 -0.255 0.000 2.145 77 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 77 Y C 1.670 177.424 175.900 -0.244 0.000 1.145 77 Y CA 1.862 59.602 58.100 -0.600 0.000 1.148 77 Y CB -0.300 37.531 38.460 -1.048 0.000 0.981 77 Y HN 0.156 nan 8.280 nan 0.000 0.507 78 I N 0.046 120.420 120.570 -0.327 0.000 2.264 78 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 78 I C 2.329 178.291 176.117 -0.259 0.000 1.111 78 I CA 1.623 62.717 61.300 -0.343 0.000 1.382 78 I CB -0.443 37.535 38.000 -0.038 0.000 1.060 78 I HN 0.289 nan 8.210 nan 0.000 0.418 79 I N 0.618 121.125 120.570 -0.105 0.000 2.163 79 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 79 I C 2.149 178.215 176.117 -0.085 0.000 1.081 79 I CA 1.439 62.712 61.300 -0.045 0.000 1.353 79 I CB -0.551 37.482 38.000 0.054 0.000 1.054 79 I HN 0.201 nan 8.210 nan 0.000 0.407 80 D N 0.678 121.033 120.400 -0.075 0.000 2.123 80 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 80 D C 1.841 178.049 176.300 -0.153 0.000 0.992 80 D CA 1.406 55.377 54.000 -0.047 0.000 0.833 80 D CB -0.563 40.294 40.800 0.095 0.000 0.954 80 D HN 0.250 nan 8.370 nan 0.000 0.455 81 N N 0.425 118.892 118.700 -0.389 0.000 2.494 81 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 81 N C -0.217 175.100 175.510 -0.323 0.000 1.076 81 N CA 0.335 53.090 53.050 -0.492 0.000 0.908 81 N CB 0.074 37.899 38.487 -1.104 0.000 0.967 81 N HN -0.026 nan 8.380 nan 0.000 0.449 82 K N -1.648 118.619 120.400 -0.222 0.000 3.129 82 K HA -0.143 4.177 4.320 -0.000 0.000 0.273 82 K C -0.150 176.410 176.600 -0.066 0.000 1.123 82 K CA 0.458 56.684 56.287 -0.101 0.000 0.800 82 K CB -1.811 30.667 32.500 -0.037 0.000 1.238 82 K HN 0.478 nan 8.250 nan 0.000 0.492 83 G N 0.012 108.720 108.800 -0.152 0.000 2.350 83 G HA2 0.403 4.363 3.960 -0.000 0.000 0.304 83 G HA3 0.403 4.363 3.960 -0.000 0.000 0.304 83 G C -1.870 172.987 174.900 -0.071 0.000 1.421 83 G CA -0.598 44.489 45.100 -0.021 0.000 0.934 83 G HN 0.159 nan 8.290 nan 0.000 0.632 84 I N 0.287 120.944 120.570 0.146 0.000 2.656 84 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 84 I C -1.117 175.189 176.117 0.314 0.000 1.144 84 I CA -0.978 60.451 61.300 0.214 0.000 1.038 84 I CB 1.996 40.056 38.000 0.099 0.000 1.244 84 I HN 0.512 nan 8.210 nan 0.000 0.420 85 D N 4.336 124.970 120.400 0.391 0.000 2.358 85 D HA 0.236 4.876 4.640 -0.000 0.000 0.244 85 D C -0.049 176.356 176.300 0.174 0.000 1.163 85 D CA 0.050 54.229 54.000 0.298 0.000 0.945 85 D CB 1.390 42.422 40.800 0.387 0.000 1.152 85 D HN 0.569 nan 8.370 nan 0.000 0.451 86 S N -0.611 115.174 115.700 0.141 0.000 2.592 86 S HA 0.022 4.492 4.470 -0.000 0.000 0.271 86 S C 0.840 175.484 174.600 0.072 0.000 1.326 86 S CA -0.565 57.685 58.200 0.084 0.000 1.024 86 S CB 1.427 64.664 63.200 0.063 0.000 0.921 86 S HN 0.431 nan 8.310 nan 0.000 0.527 87 D N 2.006 122.436 120.400 0.051 0.000 2.144 87 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 87 D C 2.015 178.350 176.300 0.059 0.000 0.984 87 D CA 1.580 55.614 54.000 0.057 0.000 0.834 87 D CB -0.444 40.389 40.800 0.056 0.000 0.955 87 D HN 0.707 nan 8.370 nan 0.000 0.465 88 A N 0.029 122.867 122.820 0.029 0.000 1.908 88 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 88 A C 2.336 179.879 177.584 -0.069 0.000 1.181 88 A CA 2.425 54.459 52.037 -0.005 0.000 0.627 88 A CB -0.898 18.096 19.000 -0.010 0.000 0.818 88 A HN 0.398 nan 8.150 nan 0.000 0.445 89 S N -3.518 112.106 115.700 -0.126 0.000 2.470 89 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 89 S C 0.445 174.931 174.600 -0.190 0.000 1.006 89 S CA 0.593 58.572 58.200 -0.369 0.000 0.934 89 S CB -0.165 62.636 63.200 -0.665 0.000 0.778 89 S HN 0.484 nan 8.310 nan 0.000 0.517 90 Y N 3.372 123.600 120.300 -0.120 0.000 2.535 90 Y HA 0.478 5.028 4.550 -0.000 0.000 0.351 90 Y C -2.874 173.027 175.900 0.002 0.000 1.050 90 Y CA -3.477 54.601 58.100 -0.037 0.000 1.168 90 Y CB 0.967 39.441 38.460 0.024 0.000 1.116 90 Y HN 0.128 nan 8.280 nan 0.000 0.654 91 P HA -0.029 nan 4.420 nan 0.000 0.269 91 P C -0.709 176.725 177.300 0.223 0.000 1.215 91 P CA 0.076 63.285 63.100 0.182 0.000 0.780 91 P CB 1.171 32.938 31.700 0.112 0.000 0.898 92 Y N 2.561 122.908 120.300 0.079 0.000 2.402 92 Y HA 0.107 4.657 4.550 -0.000 0.000 0.333 92 Y C 1.249 177.200 175.900 0.086 0.000 1.076 92 Y CA 0.350 58.491 58.100 0.069 0.000 1.299 92 Y CB 0.646 39.184 38.460 0.130 0.000 1.197 92 Y HN 0.204 nan 8.280 nan 0.000 0.517 93 K N 4.700 124.825 120.400 -0.458 0.000 2.374 93 K HA 0.318 4.638 4.320 -0.000 0.000 0.202 93 K C 0.477 176.768 176.600 -0.515 0.000 1.040 93 K CA 0.471 56.551 56.287 -0.345 0.000 1.085 93 K CB 0.283 32.691 32.500 -0.153 0.000 0.873 93 K HN 0.793 nan 8.250 nan 0.000 0.539 94 A N 2.222 124.352 122.820 -1.151 0.000 2.791 94 A HA -0.216 4.104 4.320 -0.000 0.000 0.292 94 A C 0.227 177.652 177.584 -0.265 0.000 1.487 94 A CA 1.647 53.280 52.037 -0.674 0.000 0.760 94 A CB -2.190 16.661 19.000 -0.248 0.000 1.031 94 A HN 0.542 nan 8.150 nan 0.000 0.503 95 M N -2.784 116.674 119.600 -0.238 0.000 2.643 95 M HA 0.591 5.071 4.480 -0.000 0.000 0.276 95 M C -1.592 174.671 176.300 -0.061 0.000 1.200 95 M CA -0.936 54.305 55.300 -0.100 0.000 0.863 95 M CB 1.017 33.570 32.600 -0.078 0.000 1.711 95 M HN 0.064 nan 8.290 nan 0.000 0.492 96 D N 2.612 123.002 120.400 -0.017 0.000 2.351 96 D HA 0.338 4.978 4.640 -0.000 0.000 0.251 96 D C -0.798 175.509 176.300 0.012 0.000 1.137 96 D CA 0.374 54.379 54.000 0.008 0.000 0.879 96 D CB 1.274 42.086 40.800 0.020 0.000 1.181 96 D HN 0.521 nan 8.370 nan 0.000 0.448 97 Q N 0.344 120.163 119.800 0.032 0.000 2.484 97 Q HA 0.508 4.848 4.340 -0.000 0.000 0.285 97 Q C -0.079 175.961 176.000 0.067 0.000 1.097 97 Q CA -1.007 54.824 55.803 0.048 0.000 0.802 97 Q CB 1.442 30.222 28.738 0.070 0.000 1.444 97 Q HN 0.411 nan 8.270 nan 0.000 0.429 98 K N 0.230 120.666 120.400 0.061 0.000 2.382 98 K HA 0.162 4.482 4.320 -0.000 0.000 0.275 98 K C -0.005 176.661 176.600 0.111 0.000 1.009 98 K CA -0.280 56.048 56.287 0.068 0.000 0.970 98 K CB 0.201 32.730 32.500 0.048 0.000 0.934 98 K HN 0.735 nan 8.250 nan 0.000 0.479 99 c N 2.601 121.276 118.600 0.126 0.000 2.590 99 c HA 0.140 4.710 4.570 -0.000 0.000 0.411 99 c C 0.788 174.997 174.090 0.198 0.000 1.420 99 c CA 0.408 56.855 56.329 0.198 0.000 1.643 99 c CB -1.298 41.317 42.510 0.176 0.000 2.528 99 c HN 0.860 nan 8.230 nan 0.000 0.606 100 Q N 3.531 123.485 119.800 0.256 0.000 2.141 100 Q HA 0.131 4.471 4.340 -0.000 0.000 0.248 100 Q C -0.618 175.434 176.000 0.086 0.000 0.834 100 Q CA -0.326 55.490 55.803 0.021 0.000 1.096 100 Q CB 0.429 28.990 28.738 -0.296 0.000 1.189 100 Q HN 0.897 nan 8.270 nan 0.000 0.471 101 Y N 1.712 122.187 120.300 0.291 0.000 2.702 101 Y HA 0.019 4.569 4.550 -0.000 0.000 0.336 101 Y C -0.325 175.676 175.900 0.169 0.000 1.235 101 Y CA 0.565 58.862 58.100 0.329 0.000 1.492 101 Y CB 0.555 39.208 38.460 0.322 0.000 1.308 101 Y HN -0.004 nan 8.280 nan 0.000 0.589 102 D N 3.155 123.072 120.400 -0.805 0.000 2.936 102 D HA 0.102 4.742 4.640 -0.000 0.000 0.238 102 D C 0.359 176.121 176.300 -0.897 0.000 1.248 102 D CA 0.117 53.727 54.000 -0.650 0.000 0.903 102 D CB 1.885 42.463 40.800 -0.369 0.000 1.544 102 D HN 0.653 nan 8.370 nan 0.000 0.543 103 S N 3.265 118.610 115.700 -0.591 0.000 2.442 103 S HA -0.226 4.244 4.470 -0.000 0.000 0.236 103 S C 1.537 176.017 174.600 -0.200 0.000 1.007 103 S CA 0.964 59.008 58.200 -0.259 0.000 0.965 103 S CB -0.283 62.914 63.200 -0.006 0.000 0.773 103 S HN 0.644 nan 8.310 nan 0.000 0.504 104 K N 0.259 120.467 120.400 -0.320 0.000 2.439 104 K HA -0.047 4.273 4.320 -0.000 0.000 0.197 104 K C 0.721 177.161 176.600 -0.267 0.000 1.041 104 K CA 0.915 57.007 56.287 -0.326 0.000 0.970 104 K CB -0.439 31.779 32.500 -0.470 0.000 0.773 104 K HN 0.617 nan 8.250 nan 0.000 0.479 105 Y N 1.181 121.419 120.300 -0.104 0.000 2.584 105 Y HA 0.218 4.768 4.550 -0.000 0.000 0.254 105 Y C 0.298 176.198 175.900 0.000 0.000 1.177 105 Y CA -1.189 56.882 58.100 -0.048 0.000 1.216 105 Y CB 0.636 39.067 38.460 -0.049 0.000 1.172 105 Y HN -0.037 nan 8.280 nan 0.000 0.529 106 R N 1.511 122.084 120.500 0.122 0.000 2.538 106 R HA 0.119 4.459 4.340 -0.000 0.000 0.282 106 R C 0.581 176.964 176.300 0.139 0.000 1.009 106 R CA 0.831 57.029 56.100 0.163 0.000 1.063 106 R CB 0.727 31.115 30.300 0.147 0.000 0.945 106 R HN 0.351 nan 8.270 nan 0.000 0.414 107 A N 3.356 126.259 122.820 0.139 0.000 2.312 107 A HA 0.439 4.758 4.320 -0.000 0.000 0.215 107 A C -0.160 177.473 177.584 0.081 0.000 1.256 107 A CA 0.595 52.693 52.037 0.101 0.000 0.966 107 A CB 0.642 19.699 19.000 0.094 0.000 1.053 107 A HN 0.781 nan 8.150 nan 0.000 0.510 108 A N -1.038 121.835 122.820 0.088 0.000 2.601 108 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 108 A C -0.345 177.272 177.584 0.056 0.000 1.075 108 A CA 0.210 52.285 52.037 0.063 0.000 0.671 108 A CB 0.389 19.421 19.000 0.053 0.000 1.277 108 A HN 0.850 nan 8.150 nan 0.000 0.417 109 T N -2.582 111.992 114.554 0.034 0.000 2.864 109 T HA 0.733 5.083 4.350 -0.000 0.000 0.289 109 T C -0.679 174.025 174.700 0.007 0.000 1.082 109 T CA -0.563 61.547 62.100 0.015 0.000 1.009 109 T CB 1.251 70.126 68.868 0.013 0.000 1.234 109 T HN 2.012 nan 8.240 nan 0.000 0.526 110 C N 1.312 120.610 119.300 -0.003 0.000 2.686 110 C HA 0.743 5.203 4.460 -0.000 0.000 0.318 110 C C 1.401 176.389 174.990 -0.003 0.000 1.160 110 C CA 0.217 59.233 59.018 -0.004 0.000 1.396 110 C CB 0.922 28.673 27.740 0.018 0.000 1.924 110 C HN 1.151 nan 8.230 nan 0.000 0.471 111 S N 3.036 118.729 115.700 -0.011 0.000 2.497 111 S HA 0.292 4.762 4.470 -0.000 0.000 0.218 111 S C 0.150 174.741 174.600 -0.016 0.000 1.023 111 S CA 0.097 58.290 58.200 -0.012 0.000 0.913 111 S CB -0.077 63.113 63.200 -0.016 0.000 0.800 111 S HN 0.995 nan 8.310 nan 0.000 0.505 112 K N -0.686 119.700 120.400 -0.023 0.000 2.809 112 K HA 0.409 4.729 4.320 -0.000 0.000 0.293 112 K C -1.980 174.584 176.600 -0.060 0.000 1.061 112 K CA -1.120 55.134 56.287 -0.054 0.000 0.837 112 K CB 0.324 32.749 32.500 -0.125 0.000 1.524 112 K HN 0.271 nan 8.250 nan 0.000 0.370 113 Y N -1.919 118.265 120.300 -0.194 0.000 2.588 113 Y HA 0.736 5.286 4.550 -0.000 0.000 0.343 113 Y C -1.456 174.254 175.900 -0.316 0.000 1.065 113 Y CA -0.904 56.996 58.100 -0.334 0.000 1.038 113 Y CB 2.334 40.646 38.460 -0.245 0.000 1.297 113 Y HN 0.581 nan 8.280 nan 0.000 0.467 114 T N 1.959 116.276 114.554 -0.394 0.000 2.848 114 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 114 T C -1.228 173.404 174.700 -0.113 0.000 0.995 114 T CA -0.870 60.998 62.100 -0.387 0.000 0.970 114 T CB 1.389 69.869 68.868 -0.648 0.000 0.976 114 T HN 0.647 nan 8.240 nan 0.000 0.441 115 E N 2.488 122.709 120.200 0.034 0.000 2.134 115 E HA 0.394 4.744 4.350 -0.000 0.000 0.278 115 E C -0.645 176.029 176.600 0.122 0.000 0.959 115 E CA -0.828 55.664 56.400 0.154 0.000 0.783 115 E CB 1.195 31.023 29.700 0.214 0.000 1.095 115 E HN 0.267 nan 8.360 nan 0.000 0.399 116 L N 4.645 125.958 121.223 0.151 0.000 2.464 116 L HA 0.206 4.546 4.340 -0.000 0.000 0.264 116 L C -1.811 175.119 176.870 0.100 0.000 1.199 116 L CA -1.503 53.412 54.840 0.126 0.000 0.818 116 L CB -0.449 41.688 42.059 0.130 0.000 1.102 116 L HN 0.416 nan 8.230 nan 0.000 0.473 117 P HA -0.082 nan 4.420 nan 0.000 0.268 117 P C -0.838 176.488 177.300 0.043 0.000 1.205 117 P CA -0.240 62.904 63.100 0.074 0.000 0.771 117 P CB 0.156 31.890 31.700 0.057 0.000 0.858 118 Y N 2.441 122.710 120.300 -0.052 0.000 2.805 118 Y HA 0.176 4.726 4.550 -0.000 0.000 0.331 118 Y C 1.742 177.572 175.900 -0.116 0.000 1.241 118 Y CA 1.856 59.870 58.100 -0.144 0.000 1.546 118 Y CB -0.420 37.940 38.460 -0.167 0.000 1.248 118 Y HN 0.859 nan 8.280 nan 0.000 0.559 119 G N 4.969 113.233 108.800 -0.892 0.000 2.166 119 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 119 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 119 G C 0.208 174.965 174.900 -0.238 0.000 0.986 119 G CA 0.059 44.796 45.100 -0.606 0.000 0.683 119 G HN 0.575 nan 8.290 nan 0.000 0.527 120 R N 0.574 120.980 120.500 -0.158 0.000 2.296 120 R HA 0.274 4.614 4.340 -0.000 0.000 0.327 120 R C 1.146 177.403 176.300 -0.072 0.000 1.137 120 R CA -0.213 55.841 56.100 -0.078 0.000 1.020 120 R CB 0.441 30.720 30.300 -0.035 0.000 1.110 120 R HN 0.574 nan 8.270 nan 0.000 0.499 121 E N 1.120 121.276 120.200 -0.072 0.000 2.204 121 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 121 E C 0.885 177.441 176.600 -0.073 0.000 0.989 121 E CA 1.292 57.651 56.400 -0.068 0.000 0.824 121 E CB 0.322 29.984 29.700 -0.062 0.000 0.756 121 E HN 0.550 nan 8.360 nan 0.000 0.477 122 D N 0.508 120.871 120.400 -0.061 0.000 2.144 122 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 122 D C 1.954 178.225 176.300 -0.047 0.000 0.978 122 D CA 0.701 54.663 54.000 -0.063 0.000 0.833 122 D CB -0.523 40.252 40.800 -0.043 0.000 0.961 122 D HN 0.062 nan 8.370 nan 0.000 0.470 123 V N 0.533 120.432 119.914 -0.025 0.000 2.453 123 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 123 V C 2.502 178.600 176.094 0.007 0.000 1.048 123 V CA 1.050 63.350 62.300 0.000 0.000 1.049 123 V CB -0.552 31.280 31.823 0.016 0.000 0.672 123 V HN 0.147 nan 8.190 nan 0.000 0.457 124 L N 0.573 121.791 121.223 -0.008 0.000 2.056 124 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 124 L C 2.387 179.257 176.870 0.001 0.000 1.078 124 L CA 2.097 56.943 54.840 0.010 0.000 0.749 124 L CB -0.801 41.258 42.059 -0.001 0.000 0.901 124 L HN 0.250 nan 8.230 nan 0.000 0.433 125 K N -0.391 119.965 120.400 -0.074 0.000 2.026 125 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 125 K C 2.151 178.739 176.600 -0.021 0.000 1.048 125 K CA 1.886 58.066 56.287 -0.178 0.000 0.929 125 K CB -0.203 32.074 32.500 -0.370 0.000 0.713 125 K HN 0.552 nan 8.250 nan 0.000 0.439 126 E N -0.197 119.997 120.200 -0.009 0.000 2.110 126 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 126 E C 1.700 178.330 176.600 0.049 0.000 0.988 126 E CA 1.042 57.463 56.400 0.035 0.000 0.804 126 E CB -0.100 29.611 29.700 0.019 0.000 0.745 126 E HN 0.431 nan 8.360 nan 0.000 0.458 127 A N 0.373 123.205 122.820 0.021 0.000 1.898 127 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 127 A C 2.373 179.943 177.584 -0.023 0.000 1.181 127 A CA 1.272 53.269 52.037 -0.067 0.000 0.620 127 A CB -0.523 18.427 19.000 -0.082 0.000 0.819 127 A HN 0.222 nan 8.150 nan 0.000 0.442 128 V N -0.178 119.808 119.914 0.120 0.000 2.427 128 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 128 V C 2.984 179.365 176.094 0.479 0.000 1.051 128 V CA 1.855 64.325 62.300 0.284 0.000 1.048 128 V CB -1.089 30.973 31.823 0.398 0.000 0.666 128 V HN 0.605 nan 8.190 nan 0.000 0.456 129 A N 0.324 123.374 122.820 0.384 0.000 1.897 129 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 129 A C 1.969 179.700 177.584 0.245 0.000 1.181 129 A CA 1.737 53.952 52.037 0.297 0.000 0.620 129 A CB -0.377 18.788 19.000 0.274 0.000 0.821 129 A HN 0.585 nan 8.150 nan 0.000 0.443 130 N N -0.083 118.726 118.700 0.182 0.000 2.282 130 N HA 0.080 4.820 4.740 -0.000 0.000 0.185 130 N C -0.067 175.503 175.510 0.100 0.000 1.099 130 N CA 0.181 53.309 53.050 0.130 0.000 0.878 130 N CB 0.100 38.625 38.487 0.064 0.000 0.993 130 N HN 0.206 nan 8.380 nan 0.000 0.481 131 S N 1.037 116.846 115.700 0.183 0.000 2.533 131 S HA 0.280 4.750 4.470 -0.000 0.000 0.282 131 S C 0.480 175.160 174.600 0.134 0.000 1.304 131 S CA -0.435 57.857 58.200 0.153 0.000 1.063 131 S CB 0.760 64.093 63.200 0.222 0.000 0.881 131 S HN 0.168 nan 8.310 nan 0.000 0.493 132 V N 0.472 120.430 119.914 0.073 0.000 3.181 132 V HA 1.035 5.155 4.120 -0.000 0.000 0.308 132 V C 0.015 176.133 176.094 0.039 0.000 1.214 132 V CA -1.010 61.338 62.300 0.080 0.000 1.053 132 V CB 1.716 33.576 31.823 0.062 0.000 1.069 132 V HN 0.824 nan 8.190 nan 0.000 0.441 133 G N 0.202 109.053 108.800 0.085 0.000 2.416 133 G HA2 0.776 4.736 3.960 -0.000 0.000 0.329 133 G HA3 0.776 4.736 3.960 -0.000 0.000 0.329 133 G C -0.713 174.216 174.900 0.049 0.000 1.173 133 G CA -0.265 44.869 45.100 0.057 0.000 0.929 133 G HN 1.885 nan 8.290 nan 0.000 0.475 134 V N -0.835 119.076 119.914 -0.005 0.000 3.040 134 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 134 V C -1.087 174.982 176.094 -0.042 0.000 1.115 134 V CA -1.302 60.993 62.300 -0.007 0.000 0.998 134 V CB 2.237 34.046 31.823 -0.022 0.000 1.042 134 V HN 0.576 nan 8.190 nan 0.000 0.433 135 D N 2.332 122.728 120.400 -0.008 0.000 2.393 135 D HA 0.601 5.241 4.640 -0.000 0.000 0.232 135 D C 0.489 176.714 176.300 -0.124 0.000 1.192 135 D CA 0.361 54.355 54.000 -0.010 0.000 0.882 135 D CB 1.186 42.052 40.800 0.111 0.000 1.038 135 D HN 1.025 nan 8.370 nan 0.000 0.499 136 A N 4.667 127.273 122.820 -0.358 0.000 2.630 136 A HA 0.175 4.495 4.320 -0.000 0.000 0.290 136 A C 1.156 178.544 177.584 -0.326 0.000 1.267 136 A CA -0.445 51.129 52.037 -0.771 0.000 0.950 136 A CB 0.026 18.076 19.000 -1.584 0.000 1.144 136 A HN 0.529 nan 8.150 nan 0.000 0.527 137 R N 1.041 121.398 120.500 -0.238 0.000 2.547 137 R HA 0.134 4.474 4.340 -0.000 0.000 0.258 137 R C -0.706 175.368 176.300 -0.375 0.000 1.115 137 R CA 0.170 56.132 56.100 -0.231 0.000 1.152 137 R CB -0.173 29.951 30.300 -0.293 0.000 1.221 137 R HN 0.517 nan 8.270 nan 0.000 0.539 138 H N -0.245 118.991 119.070 0.277 0.000 2.600 138 H HA 0.151 4.707 4.556 -0.000 0.000 0.357 138 H C -1.729 173.884 175.328 0.475 0.000 1.106 138 H CA -2.370 53.865 56.048 0.311 0.000 1.193 138 H CB 2.080 32.006 29.762 0.274 0.000 1.594 138 H HN -0.153 nan 8.280 nan 0.000 0.526 139 P HA -0.210 nan 4.420 nan 0.000 0.217 139 P C 1.376 178.989 177.300 0.522 0.000 1.148 139 P CA 1.643 65.013 63.100 0.449 0.000 0.828 139 P CB 0.211 32.058 31.700 0.244 0.000 0.783 140 S N -1.028 114.971 115.700 0.498 0.000 2.400 140 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 140 S C 1.943 176.908 174.600 0.609 0.000 1.025 140 S CA 0.781 59.292 58.200 0.518 0.000 0.993 140 S CB -1.780 61.716 63.200 0.494 0.000 0.808 140 S HN 0.053 nan 8.310 nan 0.000 0.478 141 F N 1.665 121.869 119.950 0.423 0.000 2.146 141 F HA 0.232 4.759 4.527 -0.000 0.000 0.298 141 F C 0.861 176.814 175.800 0.256 0.000 1.096 141 F CA 0.125 58.156 58.000 0.051 0.000 1.275 141 F CB -0.267 38.669 39.000 -0.107 0.000 1.008 141 F HN 0.093 nan 8.300 nan 0.000 0.480 148 Y N 2.521 122.820 120.300 -0.002 0.000 2.712 148 Y HA 0.018 4.568 4.550 -0.000 0.000 0.333 148 Y C 1.268 177.011 175.900 -0.262 0.000 1.225 148 Y CA 0.816 58.826 58.100 -0.150 0.000 1.499 148 Y CB 0.500 38.727 38.460 -0.388 0.000 1.288 148 Y HN 0.028 nan 8.280 nan 0.000 0.575 149 R N 2.410 122.329 120.500 -0.968 0.000 2.320 149 R HA 0.212 4.552 4.340 -0.000 0.000 0.193 149 R C -0.429 175.316 176.300 -0.924 0.000 0.885 149 R CA 0.940 56.587 56.100 -0.755 0.000 1.085 149 R CB -0.030 30.056 30.300 -0.357 0.000 1.253 149 R HN 0.731 nan 8.270 nan 0.000 0.636 150 S N -1.774 113.314 115.700 -1.019 0.000 2.615 150 S HA 0.620 5.090 4.470 -0.000 0.000 0.268 150 S C 0.059 174.543 174.600 -0.193 0.000 1.146 150 S CA -0.110 57.783 58.200 -0.511 0.000 0.818 150 S CB 1.842 64.904 63.200 -0.231 0.000 1.111 150 S HN 0.563 nan 8.310 nan 0.000 0.465 151 G N -0.446 108.383 108.800 0.049 0.000 2.660 151 G HA2 0.023 3.983 3.960 -0.000 0.000 0.215 151 G HA3 0.023 3.983 3.960 -0.000 0.000 0.215 151 G C -0.820 174.250 174.900 0.283 0.000 1.345 151 G CA -0.448 44.733 45.100 0.135 0.000 0.877 151 G HN 1.778 nan 8.290 nan 0.000 0.549 152 V N 1.042 121.089 119.914 0.222 0.000 2.385 152 V HA 0.424 4.544 4.120 -0.000 0.000 0.269 152 V C 0.301 176.574 176.094 0.298 0.000 1.043 152 V CA -0.272 62.168 62.300 0.233 0.000 0.906 152 V CB 0.932 32.845 31.823 0.149 0.000 0.995 152 V HN 0.814 nan 8.190 nan 0.000 0.467 153 Y N 6.460 126.866 120.300 0.177 0.000 2.465 153 Y HA 0.391 4.941 4.550 -0.000 0.000 0.331 153 Y C -0.734 175.278 175.900 0.187 0.000 1.102 153 Y CA -0.356 57.837 58.100 0.155 0.000 1.358 153 Y CB 0.334 38.736 38.460 -0.097 0.000 1.213 153 Y HN 0.633 nan 8.280 nan 0.000 0.525 154 Y N 5.637 125.629 120.300 -0.514 0.000 2.361 154 Y HA 0.333 4.883 4.550 -0.000 0.000 0.328 154 Y C -0.581 174.980 175.900 -0.565 0.000 1.044 154 Y CA -0.738 57.100 58.100 -0.435 0.000 1.085 154 Y CB 1.619 39.977 38.460 -0.170 0.000 1.194 154 Y HN 0.647 nan 8.280 nan 0.000 0.438 155 Q N 2.615 122.476 119.800 0.103 0.000 2.139 155 Q HA 0.311 4.651 4.340 -0.000 0.000 0.219 155 Q C -0.928 175.173 176.000 0.168 0.000 0.805 155 Q CA -0.027 55.849 55.803 0.121 0.000 1.024 155 Q CB 0.537 29.364 28.738 0.148 0.000 1.163 155 Q HN 0.473 nan 8.270 nan 0.000 0.485 156 N N 1.350 120.137 118.700 0.145 0.000 2.602 156 N HA 0.125 4.865 4.740 -0.000 0.000 0.238 156 N C -0.350 175.235 175.510 0.124 0.000 1.084 156 N CA -0.020 53.118 53.050 0.147 0.000 0.952 156 N CB 1.251 39.800 38.487 0.103 0.000 1.244 156 N HN 0.068 nan 8.380 nan 0.000 0.512 157 V N 0.708 120.721 119.914 0.166 0.000 2.881 157 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 157 V C 0.956 177.083 176.094 0.055 0.000 1.070 157 V CA -0.428 61.941 62.300 0.114 0.000 1.074 157 V CB 1.564 33.493 31.823 0.176 0.000 1.012 157 V HN 0.692 nan 8.190 nan 0.000 0.482 158 N N 0.590 119.297 118.700 0.012 0.000 1.952 158 N HA 0.075 4.815 4.740 -0.000 0.000 0.228 158 N C -0.289 175.237 175.510 0.025 0.000 1.398 158 N CA -0.022 53.023 53.050 -0.008 0.000 0.817 158 N CB 0.071 38.546 38.487 -0.020 0.000 1.101 158 N HN 0.899 nan 8.380 nan 0.000 0.498 159 H N 0.537 119.525 119.070 -0.136 0.000 2.589 159 H HA 0.682 5.238 4.556 -0.000 0.000 0.335 159 H C -0.427 174.816 175.328 -0.142 0.000 1.019 159 H CA -0.286 55.660 56.048 -0.170 0.000 1.213 159 H CB 1.510 31.065 29.762 -0.345 0.000 1.472 159 H HN 0.218 nan 8.280 nan 0.000 0.508 160 G N 4.041 112.578 108.800 -0.439 0.000 2.339 160 G HA2 0.518 4.478 3.960 -0.000 0.000 0.287 160 G HA3 0.518 4.478 3.960 -0.000 0.000 0.287 160 G C -0.597 173.982 174.900 -0.536 0.000 1.163 160 G CA 0.140 45.032 45.100 -0.346 0.000 0.872 160 G HN 0.680 nan 8.290 nan 0.000 0.464 169 V N 5.425 125.376 119.914 0.063 0.000 2.408 169 V HA 0.256 4.376 4.120 -0.000 0.000 0.267 169 V C 0.962 177.134 176.094 0.131 0.000 1.047 169 V CA 0.333 62.697 62.300 0.108 0.000 0.937 169 V CB 1.217 33.111 31.823 0.117 0.000 0.999 169 V HN 0.665 nan 8.190 nan 0.000 0.472 170 V N 2.138 122.165 119.914 0.188 0.000 3.483 170 V HA 0.831 4.951 4.120 -0.000 0.000 0.301 170 V C 0.627 176.931 176.094 0.351 0.000 1.389 170 V CA 0.641 63.091 62.300 0.250 0.000 1.101 170 V CB -0.202 31.782 31.823 0.269 0.000 0.971 170 V HN 0.983 nan 8.190 nan 0.000 0.434 171 G N -0.021 108.938 108.800 0.265 0.000 2.317 171 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 171 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 171 G C -1.604 173.405 174.900 0.181 0.000 1.287 171 G CA -0.074 45.112 45.100 0.143 0.000 0.850 171 G HN 1.120 nan 8.290 nan 0.000 0.515 172 Y N -3.059 117.283 120.300 0.069 0.000 2.677 172 Y HA 0.802 5.352 4.550 -0.000 0.000 0.334 172 Y C 0.570 176.485 175.900 0.026 0.000 1.196 172 Y CA -0.414 57.717 58.100 0.052 0.000 1.059 172 Y CB 1.265 39.757 38.460 0.053 0.000 1.315 172 Y HN 1.837 nan 8.280 nan 0.000 0.455 173 G N 0.511 109.484 108.800 0.287 0.000 4.062 173 G HA2 0.115 4.075 3.960 -0.000 0.000 0.171 173 G HA3 0.115 4.075 3.960 -0.000 0.000 0.171 173 G C -0.816 174.165 174.900 0.135 0.000 0.858 173 G CA -0.109 45.092 45.100 0.168 0.000 0.924 173 G HN 0.642 nan 8.290 nan 0.000 0.359 174 K N 0.830 121.232 120.400 0.004 0.000 2.588 174 K HA 0.451 4.771 4.320 -0.000 0.000 0.250 174 K C -1.676 174.727 176.600 -0.328 0.000 0.972 174 K CA -0.672 55.399 56.287 -0.359 0.000 0.821 174 K CB 1.708 34.063 32.500 -0.240 0.000 1.249 174 K HN 0.135 nan 8.250 nan 0.000 0.442 175 N N 0.321 118.778 118.700 -0.405 0.000 2.530 175 N HA 0.307 5.047 4.740 -0.000 0.000 0.283 175 N C -0.516 174.730 175.510 -0.439 0.000 1.238 175 N CA -0.435 52.342 53.050 -0.455 0.000 0.971 175 N CB 1.490 39.593 38.487 -0.640 0.000 1.195 175 N HN 0.502 nan 8.380 nan 0.000 0.583 176 S N -1.000 114.409 115.700 -0.484 0.000 2.668 176 S HA 0.376 4.846 4.470 -0.000 0.000 0.244 176 S C -0.762 173.710 174.600 -0.214 0.000 1.140 176 S CA -0.825 57.093 58.200 -0.469 0.000 1.134 176 S CB -0.391 62.419 63.200 -0.650 0.000 0.954 176 S HN 0.384 nan 8.310 nan 0.000 0.490 189 H N -0.494 118.659 119.070 0.139 0.000 2.556 189 H HA 0.129 4.685 4.556 -0.000 0.000 0.268 189 H C 0.677 176.087 175.328 0.137 0.000 0.996 189 H CA 0.512 56.636 56.048 0.127 0.000 1.157 189 H CB 0.403 30.216 29.762 0.086 0.000 1.355 189 H HN 0.280 nan 8.280 nan 0.000 0.597 190 N N 0.683 119.549 118.700 0.278 0.000 2.299 190 N HA -0.014 4.726 4.740 -0.000 0.000 0.187 190 N C -0.027 175.621 175.510 0.230 0.000 1.099 190 N CA -0.115 53.081 53.050 0.245 0.000 0.867 190 N CB 0.227 38.824 38.487 0.183 0.000 0.974 190 N HN 0.254 nan 8.380 nan 0.000 0.477 191 F N 1.772 121.822 119.950 0.167 0.000 2.412 191 F HA 0.428 4.955 4.527 -0.000 0.000 0.348 191 F C 1.440 177.333 175.800 0.156 0.000 1.102 191 F CA 0.064 58.175 58.000 0.186 0.000 1.196 191 F CB 0.503 39.661 39.000 0.263 0.000 1.144 191 F HN 0.224 nan 8.300 nan 0.000 0.541 192 G N 5.100 113.321 108.800 -0.965 0.000 2.652 192 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.318 192 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.318 192 G C -0.120 174.658 174.900 -0.203 0.000 1.295 192 G CA 0.540 45.249 45.100 -0.651 0.000 0.999 192 G HN 0.824 nan 8.290 nan 0.000 0.548 193 E N 2.217 122.431 120.200 0.022 0.000 1.892 193 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 193 E C 0.065 176.774 176.600 0.183 0.000 1.146 193 E CA 0.311 56.759 56.400 0.080 0.000 1.096 193 E CB -0.279 29.498 29.700 0.128 0.000 1.155 193 E HN 0.526 nan 8.360 nan 0.000 0.458 194 E N 0.639 120.927 120.200 0.146 0.000 2.297 194 E HA -0.302 4.048 4.350 -0.000 0.000 0.228 194 E C 0.773 177.570 176.600 0.328 0.000 1.213 194 E CA 0.294 56.824 56.400 0.216 0.000 0.712 194 E CB -1.315 28.484 29.700 0.166 0.000 1.202 194 E HN 0.947 nan 8.360 nan 0.000 0.376 195 G N -1.683 107.298 108.800 0.300 0.000 2.213 195 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.226 195 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.226 195 G C -0.189 174.732 174.900 0.034 0.000 0.992 195 G CA 0.139 45.361 45.100 0.203 0.000 0.632 195 G HN 0.259 nan 8.290 nan 0.000 0.511 196 Y N -0.202 120.215 120.300 0.196 0.000 2.567 196 Y HA 0.823 5.373 4.550 -0.000 0.000 0.333 196 Y C 0.379 176.357 175.900 0.130 0.000 1.106 196 Y CA -1.024 57.163 58.100 0.145 0.000 1.157 196 Y CB 1.768 40.283 38.460 0.091 0.000 1.277 196 Y HN 0.275 nan 8.280 nan 0.000 0.490 197 I N 1.425 122.096 120.570 0.168 0.000 2.607 197 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 197 I C -1.344 174.718 176.117 -0.092 0.000 1.129 197 I CA -0.827 60.363 61.300 -0.184 0.000 1.042 197 I CB 1.348 38.966 38.000 -0.637 0.000 1.242 197 I HN 0.603 nan 8.210 nan 0.000 0.421 198 R N 7.894 128.371 120.500 -0.038 0.000 2.207 198 R HA 0.577 4.917 4.340 -0.000 0.000 0.334 198 R C -0.995 175.338 176.300 0.056 0.000 1.013 198 R CA -0.447 55.694 56.100 0.069 0.000 0.858 198 R CB 1.409 31.795 30.300 0.144 0.000 1.094 198 R HN 0.588 nan 8.270 nan 0.000 0.457 199 M N 1.848 121.501 119.600 0.088 0.000 2.404 199 M HA 0.365 4.845 4.480 -0.000 0.000 0.338 199 M C 0.198 176.596 176.300 0.164 0.000 1.150 199 M CA -0.851 54.547 55.300 0.164 0.000 1.016 199 M CB 2.071 34.770 32.600 0.165 0.000 1.672 199 M HN 0.598 nan 8.290 nan 0.000 0.448 200 A N 2.905 125.839 122.820 0.190 0.000 2.580 200 A HA 0.091 4.411 4.320 -0.000 0.000 0.244 200 A C -0.013 177.646 177.584 0.125 0.000 1.045 200 A CA 0.573 52.713 52.037 0.172 0.000 0.761 200 A CB -0.073 19.086 19.000 0.265 0.000 0.962 200 A HN 0.896 nan 8.150 nan 0.000 0.512 201 R N 2.725 123.282 120.500 0.096 0.000 2.589 201 R HA 0.384 4.724 4.340 -0.000 0.000 0.293 201 R C -0.494 175.829 176.300 0.037 0.000 0.963 201 R CA -0.564 55.571 56.100 0.058 0.000 0.905 201 R CB 0.515 30.844 30.300 0.049 0.000 1.144 201 R HN 0.834 nan 8.270 nan 0.000 0.459 202 N N 2.350 121.059 118.700 0.015 0.000 2.726 202 N HA -0.240 4.500 4.740 -0.000 0.000 0.253 202 N C -0.696 174.829 175.510 0.026 0.000 1.059 202 N CA 1.295 54.348 53.050 0.005 0.000 0.701 202 N CB -1.017 37.464 38.487 -0.009 0.000 0.899 202 N HN 0.881 nan 8.380 nan 0.000 0.548 203 A N -2.492 120.258 122.820 -0.117 0.000 4.702 203 A HA -0.093 4.227 4.320 -0.000 0.000 0.142 203 A C 1.593 178.957 177.584 -0.367 0.000 1.266 203 A CA 0.692 52.627 52.037 -0.170 0.000 1.504 203 A CB -1.524 17.380 19.000 -0.159 0.000 0.638 203 A HN 0.349 nan 8.150 nan 0.000 0.628 204 S N -0.981 114.444 115.700 -0.459 0.000 2.355 204 S HA 0.151 4.620 4.470 -0.000 0.000 0.222 204 S C 0.443 174.528 174.600 -0.858 0.000 1.031 204 S CA 1.734 59.375 58.200 -0.932 0.000 0.993 204 S CB -0.234 62.605 63.200 -0.603 0.000 0.859 204 S HN 0.757 nan 8.310 nan 0.000 0.453 205 F N 1.561 121.525 119.950 0.023 0.000 2.622 205 F HA 0.412 4.939 4.527 -0.000 0.000 0.338 205 F C -2.974 172.880 175.800 0.091 0.000 1.334 205 F CA -2.027 56.032 58.000 0.099 0.000 1.179 205 F CB 1.248 40.330 39.000 0.137 0.000 1.471 205 F HN -0.034 nan 8.300 nan 0.000 0.576 206 P HA 0.536 nan 4.420 nan 0.000 0.290 206 P C -0.489 176.955 177.300 0.241 0.000 1.275 206 P CA -0.376 62.837 63.100 0.188 0.000 0.841 206 P CB 2.030 33.806 31.700 0.127 0.000 1.042 216 P HA 0.515 nan 4.420 nan 0.000 0.285 216 P C -1.340 175.846 177.300 -0.189 0.000 1.285 216 P CA -0.256 62.479 63.100 -0.609 0.000 0.854 216 P CB 2.763 33.870 31.700 -0.989 0.000 1.180 217 E N -0.106 120.008 120.200 -0.143 0.000 2.367 217 E HA 0.532 4.882 4.350 -0.000 0.000 0.273 217 E C -0.446 176.129 176.600 -0.042 0.000 0.903 217 E CA -0.783 55.592 56.400 -0.043 0.000 0.764 217 E CB 2.125 31.822 29.700 -0.005 0.000 1.252 217 E HN 0.351 nan 8.360 nan 0.000 0.446 218 I N 0.000 120.559 120.570 -0.019 0.000 2.984 218 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 218 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 218 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494