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 3pkj_1_D DATA FIRST_RESID 14 DATA SEQUENCE GKCGLPEIFD PPEELERKVW ELARLVWQSS SVVFHTGAGI STASGIPDFR DATA SEQUENCE GPHGVWTMEE RGLAPKFDTT FESARPTQTH MALVQLERVG LLRFLVSQNV DATA SEQUENCE DGLHVRSGFP RDKLAELHGN MFVEECAKCK TQYVRDTVVG TMGLKATGRL DATA SEQUENCE CTVAKAXXXX XXRGELRDTI LDWEDSLPDR DLALADEASR NADLSITLGT DATA SEQUENCE SLQIRPSGNL PLATKRRGGR LVIVNLQPTK HDRHADLRIH GYVDEVMTRL DATA SEQUENCE MEHLGLEIPA WDGPRVLERA LPPLPRPPTP KL 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.903 174.900 0.006 0.000 0.946 14 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 15 K N 0.250 120.666 120.400 0.027 0.000 2.338 15 K HA 0.417 4.737 4.320 0.000 0.000 0.290 15 K C -0.555 176.091 176.600 0.077 0.000 1.069 15 K CA -0.028 56.281 56.287 0.037 0.000 0.941 15 K CB 0.706 33.218 32.500 0.021 0.000 1.023 15 K HN 0.436 nan 8.250 nan 0.000 0.477 16 C N 0.349 119.702 119.300 0.088 0.000 2.399 16 C HA 0.476 4.936 4.460 0.000 0.000 0.348 16 C C 1.369 176.414 174.990 0.092 0.000 1.183 16 C CA -0.226 58.868 59.018 0.127 0.000 2.023 16 C CB 0.852 28.696 27.740 0.173 0.000 2.361 16 C HN 1.060 nan 8.230 nan 0.000 0.521 17 G N 1.949 110.808 108.800 0.098 0.000 2.341 17 G HA2 -0.246 3.714 3.960 0.000 0.000 0.292 17 G HA3 -0.246 3.714 3.960 0.000 0.000 0.292 17 G C -0.071 174.860 174.900 0.053 0.000 1.021 17 G CA 0.103 45.250 45.100 0.078 0.000 0.905 17 G HN 0.695 nan 8.290 nan 0.000 0.508 18 L N 0.228 121.475 121.223 0.040 0.000 2.461 18 L HA 0.288 4.628 4.340 0.000 0.000 0.272 18 L C -1.310 175.562 176.870 0.004 0.000 1.197 18 L CA -1.700 53.151 54.840 0.019 0.000 0.836 18 L CB 0.397 42.463 42.059 0.012 0.000 1.105 18 L HN 0.002 nan 8.230 nan 0.000 0.477 19 P HA 0.069 nan 4.420 nan 0.000 0.268 19 P C -1.062 176.199 177.300 -0.066 0.000 1.205 19 P CA -0.231 62.860 63.100 -0.016 0.000 0.771 19 P CB 0.421 32.115 31.700 -0.010 0.000 0.858 20 E N 1.873 122.017 120.200 -0.094 0.000 2.313 20 E HA 0.298 4.648 4.350 0.000 0.000 0.276 20 E C -0.182 176.186 176.600 -0.385 0.000 1.031 20 E CA -0.365 55.865 56.400 -0.282 0.000 0.857 20 E CB 0.564 30.037 29.700 -0.379 0.000 1.040 20 E HN 0.364 nan 8.360 nan 0.000 0.408 21 I N 2.820 123.089 120.570 -0.503 0.000 2.412 21 I HA 0.337 4.507 4.170 0.000 0.000 0.296 21 I C -0.683 175.090 176.117 -0.573 0.000 0.987 21 I CA -0.624 60.402 61.300 -0.456 0.000 1.180 21 I CB 0.779 38.394 38.000 -0.642 0.000 1.340 21 I HN 0.339 nan 8.210 nan 0.000 0.455 22 F N 2.917 122.818 119.950 -0.082 0.000 2.518 22 F HA 0.364 4.891 4.527 0.000 0.000 0.323 22 F C -0.061 175.735 175.800 -0.008 0.000 1.129 22 F CA -0.938 57.039 58.000 -0.039 0.000 0.920 22 F CB 1.305 40.278 39.000 -0.044 0.000 1.160 22 F HN 0.343 nan 8.300 nan 0.000 0.440 23 D N 5.002 125.511 120.400 0.183 0.000 2.351 23 D HA 0.203 4.843 4.640 0.000 0.000 0.251 23 D C -2.078 174.299 176.300 0.128 0.000 1.137 23 D CA -0.962 53.118 54.000 0.133 0.000 0.879 23 D CB 1.042 41.915 40.800 0.121 0.000 1.181 23 D HN 0.173 nan 8.370 nan 0.000 0.448 24 P HA 0.107 nan 4.420 nan 0.000 0.270 24 P C -2.056 175.293 177.300 0.082 0.000 1.223 24 P CA -1.096 62.051 63.100 0.079 0.000 0.785 24 P CB 0.201 31.937 31.700 0.060 0.000 0.923 25 P HA -0.210 nan 4.420 nan 0.000 0.216 25 P C 1.684 179.037 177.300 0.088 0.000 1.150 25 P CA 2.484 65.630 63.100 0.078 0.000 0.843 25 P CB -0.399 31.339 31.700 0.064 0.000 0.787 26 E N -0.119 120.130 120.200 0.080 0.000 2.047 26 E HA -0.186 4.164 4.350 0.000 0.000 0.191 26 E C 2.151 178.810 176.600 0.098 0.000 0.987 26 E CA 1.886 58.338 56.400 0.087 0.000 0.799 26 E CB -1.843 27.897 29.700 0.067 0.000 0.752 26 E HN 0.408 nan 8.360 nan 0.000 0.449 27 E N 0.086 120.339 120.200 0.088 0.000 2.106 27 E HA 0.100 4.450 4.350 0.000 0.000 0.192 27 E C 2.139 178.802 176.600 0.105 0.000 0.984 27 E CA 1.269 57.723 56.400 0.091 0.000 0.806 27 E CB -0.725 29.022 29.700 0.078 0.000 0.750 27 E HN 0.441 nan 8.360 nan 0.000 0.458 28 L N 0.724 122.009 121.223 0.104 0.000 2.017 28 L HA -0.012 4.328 4.340 0.000 0.000 0.208 28 L C 2.865 179.804 176.870 0.116 0.000 1.073 28 L CA 2.912 57.811 54.840 0.099 0.000 0.745 28 L CB -0.574 41.541 42.059 0.092 0.000 0.894 28 L HN 0.461 nan 8.230 nan 0.000 0.432 29 E N -0.194 120.096 120.200 0.150 0.000 2.077 29 E HA -0.249 4.101 4.350 0.000 0.000 0.193 29 E C 2.406 179.218 176.600 0.353 0.000 0.989 29 E CA 2.136 58.673 56.400 0.228 0.000 0.800 29 E CB -1.163 28.686 29.700 0.248 0.000 0.746 29 E HN 0.616 nan 8.360 nan 0.000 0.452 30 R N 0.570 121.240 120.500 0.284 0.000 2.092 30 R HA -0.000 4.340 4.340 0.000 0.000 0.231 30 R C 2.418 178.874 176.300 0.260 0.000 1.119 30 R CA 1.979 58.250 56.100 0.284 0.000 0.970 30 R CB -0.733 29.666 30.300 0.166 0.000 0.864 30 R HN 0.433 nan 8.270 nan 0.000 0.440 31 K N -0.047 120.462 120.400 0.181 0.000 2.057 31 K HA 0.015 4.335 4.320 0.000 0.000 0.206 31 K C 2.091 178.763 176.600 0.121 0.000 1.050 31 K CA 1.388 57.752 56.287 0.128 0.000 0.935 31 K CB -0.271 32.279 32.500 0.084 0.000 0.715 31 K HN 0.218 nan 8.250 nan 0.000 0.439 32 V N -0.792 119.184 119.914 0.104 0.000 2.427 32 V HA -0.222 3.898 4.120 0.000 0.000 0.248 32 V C 1.708 177.869 176.094 0.112 0.000 1.051 32 V CA 1.542 63.839 62.300 -0.005 0.000 1.048 32 V CB -0.527 31.186 31.823 -0.183 0.000 0.666 32 V HN 0.409 nan 8.190 nan 0.000 0.456 33 W N 0.384 121.859 121.300 0.293 0.000 2.388 33 W HA -0.135 4.525 4.660 -0.000 0.000 0.294 33 W C 2.581 179.190 176.519 0.150 0.000 1.212 33 W CA 1.501 58.987 57.345 0.234 0.000 1.271 33 W CB 0.036 29.550 29.460 0.091 0.000 1.126 33 W HN 0.240 nan 8.180 nan 0.000 0.535 34 E N 0.285 120.682 120.200 0.328 0.000 2.106 34 E HA -0.242 4.108 4.350 0.000 0.000 0.192 34 E C 2.101 178.781 176.600 0.133 0.000 0.984 34 E CA 1.222 57.744 56.400 0.204 0.000 0.806 34 E CB -0.266 29.520 29.700 0.145 0.000 0.750 34 E HN 0.152 nan 8.360 nan 0.000 0.458 35 L N 0.723 121.994 121.223 0.081 0.000 2.056 35 L HA -0.052 4.288 4.340 0.000 0.000 0.207 35 L C 2.206 179.040 176.870 -0.060 0.000 1.078 35 L CA 2.141 56.979 54.840 -0.003 0.000 0.749 35 L CB -0.730 41.306 42.059 -0.039 0.000 0.901 35 L HN 0.145 nan 8.230 nan 0.000 0.433 36 A N -0.299 122.469 122.820 -0.086 0.000 1.908 36 A HA -0.258 4.062 4.320 0.000 0.000 0.218 36 A C 2.563 180.015 177.584 -0.221 0.000 1.181 36 A CA 1.854 53.666 52.037 -0.376 0.000 0.627 36 A CB -0.706 18.073 19.000 -0.369 0.000 0.818 36 A HN 0.519 nan 8.150 nan 0.000 0.445 37 R N -0.496 120.134 120.500 0.218 0.000 2.081 37 R HA -0.095 4.245 4.340 0.000 0.000 0.235 37 R C 2.006 178.448 176.300 0.236 0.000 1.131 37 R CA 1.666 57.998 56.100 0.387 0.000 0.960 37 R CB -0.406 30.079 30.300 0.307 0.000 0.856 37 R HN 0.525 nan 8.270 nan 0.000 0.436 38 L N 0.045 121.335 121.223 0.112 0.000 2.093 38 L HA -0.158 4.182 4.340 0.000 0.000 0.208 38 L C 2.426 179.320 176.870 0.039 0.000 1.085 38 L CA 0.841 55.719 54.840 0.063 0.000 0.755 38 L CB -0.240 41.830 42.059 0.017 0.000 0.904 38 L HN 0.052 nan 8.230 nan 0.000 0.435 39 V N -1.457 118.440 119.914 -0.028 0.000 2.307 39 V HA -0.263 3.857 4.120 0.000 0.000 0.245 39 V C 2.224 178.350 176.094 0.053 0.000 1.045 39 V CA 1.593 63.857 62.300 -0.060 0.000 1.024 39 V CB -0.575 31.133 31.823 -0.191 0.000 0.651 39 V HN 0.525 nan 8.190 nan 0.000 0.449 40 W N 0.315 121.659 121.300 0.074 0.000 2.374 40 W HA -0.113 4.547 4.660 -0.000 0.000 0.288 40 W C 2.450 179.002 176.519 0.055 0.000 1.218 40 W CA 1.200 58.587 57.345 0.070 0.000 1.245 40 W CB -0.690 28.821 29.460 0.084 0.000 1.126 40 W HN 0.388 nan 8.180 nan 0.000 0.545 41 Q N -0.642 119.319 119.800 0.268 0.000 2.398 41 Q HA 0.024 4.364 4.340 0.000 0.000 0.204 41 Q C 0.638 176.705 176.000 0.111 0.000 0.932 41 Q CA 0.372 56.273 55.803 0.163 0.000 0.916 41 Q CB 0.162 28.982 28.738 0.137 0.000 1.024 41 Q HN -0.108 nan 8.270 nan 0.000 0.504 42 S N -0.126 115.633 115.700 0.099 0.000 2.554 42 S HA 0.189 4.659 4.470 0.000 0.000 0.278 42 S C 0.659 175.300 174.600 0.069 0.000 1.242 42 S CA -0.566 57.673 58.200 0.065 0.000 1.051 42 S CB 1.756 64.978 63.200 0.037 0.000 0.986 42 S HN 0.098 nan 8.310 nan 0.000 0.502 43 S N 1.591 117.323 115.700 0.054 0.000 2.404 43 S HA 0.076 4.546 4.470 0.000 0.000 0.223 43 S C 0.919 175.549 174.600 0.051 0.000 1.040 43 S CA 0.167 58.398 58.200 0.052 0.000 0.957 43 S CB 0.164 63.389 63.200 0.041 0.000 0.826 43 S HN 0.608 nan 8.310 nan 0.000 0.491 44 S N 2.060 117.784 115.700 0.041 0.000 2.622 44 S HA 0.498 4.968 4.470 0.000 0.000 0.283 44 S C -0.810 173.812 174.600 0.038 0.000 1.197 44 S CA -0.535 57.691 58.200 0.044 0.000 1.146 44 S CB 0.351 63.569 63.200 0.031 0.000 1.007 44 S HN 0.054 nan 8.310 nan 0.000 0.478 45 V N 5.725 125.672 119.914 0.055 0.000 2.383 45 V HA 0.488 4.608 4.120 0.000 0.000 0.275 45 V C -0.113 176.017 176.094 0.061 0.000 1.036 45 V CA -0.569 61.745 62.300 0.024 0.000 0.889 45 V CB 1.418 33.264 31.823 0.039 0.000 0.985 45 V HN 0.616 nan 8.190 nan 0.000 0.459 46 V N 5.947 125.851 119.914 -0.017 0.000 2.448 46 V HA 0.498 4.618 4.120 0.000 0.000 0.295 46 V C -0.526 175.484 176.094 -0.140 0.000 1.025 46 V CA -0.481 61.820 62.300 0.001 0.000 0.859 46 V CB 1.582 33.408 31.823 0.005 0.000 0.988 46 V HN 0.657 nan 8.190 nan 0.000 0.431 47 F N 3.655 123.515 119.950 -0.150 0.000 2.421 47 F HA 0.538 5.065 4.527 0.000 0.000 0.337 47 F C 0.688 176.296 175.800 -0.320 0.000 1.105 47 F CA -0.329 57.578 58.000 -0.156 0.000 1.049 47 F CB 1.145 40.055 39.000 -0.150 0.000 1.139 47 F HN 0.447 nan 8.300 nan 0.000 0.479 48 H N 1.427 120.560 119.070 0.104 0.000 2.587 48 H HA 0.339 4.895 4.556 -0.000 0.000 0.325 48 H C -0.443 174.917 175.328 0.054 0.000 1.012 48 H CA -0.567 55.511 56.048 0.049 0.000 1.213 48 H CB 1.682 31.460 29.762 0.028 0.000 1.431 48 H HN 0.596 nan 8.280 nan 0.000 0.492 49 T N 0.908 115.525 114.554 0.105 0.000 2.885 49 T HA 0.699 5.049 4.350 0.000 0.000 0.285 49 T C 0.557 175.320 174.700 0.105 0.000 1.019 49 T CA -0.933 61.227 62.100 0.099 0.000 1.010 49 T CB 2.402 71.342 68.868 0.120 0.000 1.022 49 T HN 0.609 nan 8.240 nan 0.000 0.466 50 G N -0.204 108.655 108.800 0.098 0.000 3.140 50 G HA2 0.622 4.582 3.960 0.000 0.000 0.271 50 G HA3 0.622 4.582 3.960 0.000 0.000 0.271 50 G C 0.911 175.885 174.900 0.122 0.000 1.370 50 G CA -0.516 44.658 45.100 0.124 0.000 1.014 50 G HN 1.005 nan 8.290 nan 0.000 0.541 51 A N -0.869 122.061 122.820 0.183 0.000 2.131 51 A HA 0.098 4.418 4.320 0.000 0.000 0.220 51 A C 2.409 180.025 177.584 0.053 0.000 1.158 51 A CA 2.316 54.444 52.037 0.151 0.000 0.665 51 A CB -0.805 18.331 19.000 0.226 0.000 0.795 51 A HN 1.226 nan 8.150 nan 0.000 0.460 52 G N 0.782 109.611 108.800 0.049 0.000 2.443 52 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 52 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 52 G C 1.380 176.280 174.900 0.001 0.000 1.131 52 G CA 1.055 46.165 45.100 0.017 0.000 0.775 52 G HN 0.914 nan 8.290 nan 0.000 0.547 53 I N -2.540 118.016 120.570 -0.023 0.000 3.428 53 I HA 0.238 4.408 4.170 0.000 0.000 0.286 53 I C 1.662 177.776 176.117 -0.005 0.000 1.287 53 I CA 0.781 62.026 61.300 -0.091 0.000 1.396 53 I CB 0.428 38.267 38.000 -0.268 0.000 1.062 53 I HN -0.068 nan 8.210 nan 0.000 0.471 54 S N 0.453 116.179 115.700 0.043 0.000 2.539 54 S HA 0.029 4.499 4.470 0.000 0.000 0.221 54 S C 1.827 176.410 174.600 -0.028 0.000 0.987 54 S CA 0.630 58.867 58.200 0.062 0.000 0.929 54 S CB 0.042 63.282 63.200 0.067 0.000 0.832 54 S HN 0.706 nan 8.310 nan 0.000 0.492 55 T N 0.683 115.214 114.554 -0.037 0.000 2.821 55 T HA 0.030 4.380 4.350 0.000 0.000 0.267 55 T C 1.857 176.519 174.700 -0.063 0.000 1.046 55 T CA 1.055 63.115 62.100 -0.068 0.000 1.139 55 T CB -0.429 68.416 68.868 -0.039 0.000 0.871 55 T HN 0.286 nan 8.240 nan 0.000 0.454 56 A N 1.711 124.507 122.820 -0.040 0.000 2.209 56 A HA 0.153 4.473 4.320 0.000 0.000 0.212 56 A C 2.430 179.971 177.584 -0.073 0.000 1.158 56 A CA 1.268 53.270 52.037 -0.058 0.000 0.742 56 A CB -0.744 18.227 19.000 -0.048 0.000 0.790 56 A HN 0.724 nan 8.150 nan 0.000 0.472 57 S N -2.742 112.910 115.700 -0.080 0.000 2.540 57 S HA 0.424 4.894 4.470 0.000 0.000 0.218 57 S C 1.255 175.792 174.600 -0.104 0.000 0.977 57 S CA 0.929 59.066 58.200 -0.105 0.000 0.918 57 S CB 0.047 63.163 63.200 -0.141 0.000 0.806 57 S HN 1.756 nan 8.310 nan 0.000 0.496 58 G N 1.126 109.861 108.800 -0.108 0.000 2.159 58 G HA2 -0.176 3.784 3.960 0.000 0.000 0.227 58 G HA3 -0.176 3.784 3.960 0.000 0.000 0.227 58 G C -0.122 174.666 174.900 -0.187 0.000 0.986 58 G CA -0.048 44.979 45.100 -0.121 0.000 0.651 58 G HN 0.568 nan 8.290 nan 0.000 0.523 59 I N 3.080 123.524 120.570 -0.210 0.000 2.321 59 I HA 0.331 4.501 4.170 0.000 0.000 0.291 59 I C -1.678 174.193 176.117 -0.410 0.000 0.998 59 I CA -2.390 58.712 61.300 -0.329 0.000 1.227 59 I CB 1.593 39.498 38.000 -0.159 0.000 1.368 59 I HN -0.085 nan 8.210 nan 0.000 0.466 60 P HA 0.115 nan 4.420 nan 0.000 0.274 60 P C -1.071 175.932 177.300 -0.494 0.000 1.231 60 P CA -0.320 62.473 63.100 -0.512 0.000 0.790 60 P CB 0.822 32.161 31.700 -0.602 0.000 0.951 61 D N 0.725 120.918 120.400 -0.345 0.000 2.403 61 D HA 0.106 4.746 4.640 0.000 0.000 0.278 61 D C 0.626 176.616 176.300 -0.516 0.000 1.230 61 D CA 0.050 53.858 54.000 -0.320 0.000 1.062 61 D CB -0.291 40.464 40.800 -0.075 0.000 1.119 61 D HN 0.252 nan 8.370 nan 0.000 0.557 62 F N -1.789 118.080 119.950 -0.136 0.000 2.514 62 F HA 0.333 4.860 4.527 0.000 0.000 0.281 62 F C 2.201 177.968 175.800 -0.055 0.000 1.060 62 F CA -0.076 57.759 58.000 -0.275 0.000 1.397 62 F CB 0.257 39.098 39.000 -0.266 0.000 1.129 62 F HN -0.007 nan 8.300 nan 0.000 0.620 63 R N 0.061 120.710 120.500 0.249 0.000 2.508 63 R HA 0.271 4.611 4.340 0.000 0.000 0.300 63 R C 0.871 177.248 176.300 0.129 0.000 0.970 63 R CA -0.090 56.149 56.100 0.232 0.000 1.102 63 R CB 0.417 30.872 30.300 0.258 0.000 1.246 63 R HN 0.166 nan 8.270 nan 0.000 0.539 64 G N 1.720 110.567 108.800 0.079 0.000 2.651 64 G HA2 0.086 4.046 3.960 0.000 0.000 0.260 64 G HA3 0.086 4.046 3.960 0.000 0.000 0.260 64 G C -1.496 173.444 174.900 0.067 0.000 1.216 64 G CA -1.067 44.060 45.100 0.045 0.000 0.913 64 G HN -0.143 nan 8.290 nan 0.000 0.535 65 P HA -0.158 nan 4.420 nan 0.000 0.217 65 P C 0.638 178.110 177.300 0.287 0.000 1.151 65 P CA 1.559 64.734 63.100 0.126 0.000 0.849 65 P CB 0.034 31.766 31.700 0.054 0.000 0.787 66 H N -1.325 117.736 119.070 -0.015 0.000 2.475 66 H HA 0.324 4.880 4.556 0.000 0.000 0.276 66 H C 1.092 176.365 175.328 -0.091 0.000 1.126 66 H CA -0.791 55.232 56.048 -0.042 0.000 1.023 66 H CB 0.361 30.093 29.762 -0.050 0.000 1.669 66 H HN 0.096 nan 8.280 nan 0.000 0.573 67 G N 0.293 109.110 108.800 0.029 0.000 2.636 67 G HA2 0.083 4.043 3.960 0.000 0.000 0.246 67 G HA3 0.083 4.043 3.960 0.000 0.000 0.246 67 G C 1.241 176.068 174.900 -0.122 0.000 1.216 67 G CA -0.412 44.640 45.100 -0.081 0.000 0.854 67 G HN 0.117 nan 8.290 nan 0.000 0.572 68 V N 0.172 119.905 119.914 -0.302 0.000 2.233 68 V HA -0.229 3.891 4.120 0.000 0.000 0.247 68 V C 2.368 178.432 176.094 -0.051 0.000 1.050 68 V CA 2.199 64.308 62.300 -0.320 0.000 1.010 68 V CB -0.961 30.472 31.823 -0.651 0.000 0.637 68 V HN 0.847 nan 8.190 nan 0.000 0.444 69 W N -0.053 121.361 121.300 0.190 0.000 2.388 69 W HA -0.113 4.547 4.660 -0.000 0.000 0.294 69 W C 2.595 179.175 176.519 0.102 0.000 1.212 69 W CA 0.831 58.278 57.345 0.169 0.000 1.271 69 W CB -0.967 28.617 29.460 0.206 0.000 1.126 69 W HN 0.125 nan 8.180 nan 0.000 0.535 70 T N 0.952 115.665 114.554 0.266 0.000 2.708 70 T HA -0.212 4.138 4.350 0.000 0.000 0.266 70 T C 1.868 176.632 174.700 0.106 0.000 1.037 70 T CA 1.395 63.593 62.100 0.163 0.000 1.146 70 T CB -0.321 68.623 68.868 0.126 0.000 0.865 70 T HN -0.069 nan 8.240 nan 0.000 0.435 71 M N 1.202 120.842 119.600 0.067 0.000 2.175 71 M HA 0.034 4.514 4.480 0.000 0.000 0.264 71 M C 2.181 178.516 176.300 0.059 0.000 1.063 71 M CA 1.144 56.456 55.300 0.020 0.000 1.119 71 M CB -1.141 31.440 32.600 -0.033 0.000 1.377 71 M HN 0.356 nan 8.290 nan 0.000 0.415 72 E N 0.244 120.518 120.200 0.123 0.000 2.077 72 E HA -0.246 4.104 4.350 0.000 0.000 0.193 72 E C 1.905 178.574 176.600 0.114 0.000 0.989 72 E CA 1.477 57.967 56.400 0.150 0.000 0.800 72 E CB -0.095 29.764 29.700 0.265 0.000 0.746 72 E HN 0.631 nan 8.360 nan 0.000 0.452 73 E N 0.444 120.714 120.200 0.117 0.000 2.150 73 E HA -0.189 4.161 4.350 0.000 0.000 0.193 73 E C 1.982 178.613 176.600 0.052 0.000 0.985 73 E CA 1.350 57.798 56.400 0.079 0.000 0.814 73 E CB 0.006 29.759 29.700 0.088 0.000 0.752 73 E HN 0.089 nan 8.360 nan 0.000 0.466 74 R N 0.672 121.200 120.500 0.046 0.000 2.317 74 R HA 0.212 4.552 4.340 0.000 0.000 0.208 74 R C 1.679 177.990 176.300 0.018 0.000 0.914 74 R CA 1.005 57.119 56.100 0.024 0.000 1.060 74 R CB -0.834 29.470 30.300 0.007 0.000 1.015 74 R HN 0.455 nan 8.270 nan 0.000 0.498 75 G N -0.169 108.649 108.800 0.029 0.000 2.176 75 G HA2 -0.194 3.766 3.960 0.000 0.000 0.252 75 G HA3 -0.194 3.766 3.960 0.000 0.000 0.252 75 G C 0.048 174.959 174.900 0.019 0.000 1.024 75 G CA 0.582 45.698 45.100 0.027 0.000 0.755 75 G HN 0.488 nan 8.290 nan 0.000 0.507 76 L N -0.730 120.502 121.223 0.015 0.000 2.279 76 L HA 0.916 5.256 4.340 0.000 0.000 0.262 76 L C 0.630 177.508 176.870 0.013 0.000 1.019 76 L CA -0.770 54.069 54.840 -0.001 0.000 0.823 76 L CB 1.942 43.978 42.059 -0.038 0.000 1.358 76 L HN 0.291 nan 8.230 nan 0.000 0.432 77 A N 0.905 123.729 122.820 0.006 0.000 2.312 77 A HA 0.811 5.131 4.320 0.000 0.000 0.328 77 A C -2.475 175.107 177.584 -0.003 0.000 1.158 77 A CA -1.437 50.614 52.037 0.024 0.000 0.821 77 A CB 0.245 19.268 19.000 0.039 0.000 1.170 77 A HN 0.427 nan 8.150 nan 0.000 0.490 78 P HA 0.288 nan 4.420 nan 0.000 0.271 78 P C -0.934 176.334 177.300 -0.054 0.000 1.218 78 P CA -0.269 62.779 63.100 -0.085 0.000 0.780 78 P CB 0.739 32.344 31.700 -0.158 0.000 0.901 79 K N 2.199 122.516 120.400 -0.138 0.000 2.235 79 K HA 0.455 4.775 4.320 0.000 0.000 0.266 79 K C -1.552 174.916 176.600 -0.220 0.000 0.980 79 K CA -0.443 55.797 56.287 -0.078 0.000 0.849 79 K CB 0.068 32.540 32.500 -0.046 0.000 1.098 79 K HN 0.191 nan 8.250 nan 0.000 0.445 80 F N 2.981 122.862 119.950 -0.116 0.000 2.411 80 F HA 0.272 4.799 4.527 0.000 0.000 0.352 80 F C 0.642 176.367 175.800 -0.126 0.000 1.123 80 F CA -0.376 57.526 58.000 -0.162 0.000 1.044 80 F CB 1.745 40.615 39.000 -0.217 0.000 1.135 80 F HN 0.611 nan 8.300 nan 0.000 0.461 81 D N 1.572 121.971 120.400 -0.003 0.000 2.342 81 D HA 0.062 4.702 4.640 0.000 0.000 0.221 81 D C 0.536 176.828 176.300 -0.014 0.000 1.101 81 D CA 0.539 54.530 54.000 -0.016 0.000 0.837 81 D CB 0.789 41.562 40.800 -0.045 0.000 0.938 81 D HN 0.493 nan 8.370 nan 0.000 0.508 82 T N -0.604 113.949 114.554 -0.002 0.000 2.733 82 T HA 0.245 4.595 4.350 0.000 0.000 0.312 82 T C -1.014 173.645 174.700 -0.068 0.000 1.590 82 T CA -0.567 61.516 62.100 -0.028 0.000 1.005 82 T CB 1.517 70.358 68.868 -0.046 0.000 1.528 82 T HN -0.003 nan 8.240 nan 0.000 0.496 83 T N 0.486 114.995 114.554 -0.074 0.000 2.902 83 T HA 0.535 4.885 4.350 0.000 0.000 0.280 83 T C 1.053 175.704 174.700 -0.081 0.000 0.992 83 T CA -0.555 61.475 62.100 -0.116 0.000 1.015 83 T CB 0.550 69.407 68.868 -0.018 0.000 1.044 83 T HN 0.427 nan 8.240 nan 0.000 0.520 84 F N 1.085 121.055 119.950 0.034 0.000 2.216 84 F HA -0.026 4.501 4.527 0.000 0.000 0.300 84 F C 2.684 178.687 175.800 0.339 0.000 1.085 84 F CA 1.162 59.253 58.000 0.151 0.000 1.326 84 F CB -0.339 38.700 39.000 0.064 0.000 1.027 84 F HN 0.661 nan 8.300 nan 0.000 0.497 85 E N -0.243 120.234 120.200 0.462 0.000 2.152 85 E HA -0.121 4.229 4.350 0.000 0.000 0.192 85 E C 1.931 178.675 176.600 0.239 0.000 0.983 85 E CA 1.450 58.112 56.400 0.436 0.000 0.818 85 E CB -0.954 28.945 29.700 0.332 0.000 0.758 85 E HN 0.455 nan 8.360 nan 0.000 0.467 86 S N 0.518 116.309 115.700 0.153 0.000 2.575 86 S HA 0.365 4.835 4.470 0.000 0.000 0.215 86 S C 1.048 175.687 174.600 0.065 0.000 0.966 86 S CA -0.057 58.206 58.200 0.105 0.000 0.911 86 S CB -0.026 63.213 63.200 0.064 0.000 0.780 86 S HN 0.338 nan 8.310 nan 0.000 0.514 87 A N 2.119 124.964 122.820 0.042 0.000 2.492 87 A HA 0.536 4.856 4.320 0.000 0.000 0.254 87 A C 0.356 177.828 177.584 -0.187 0.000 1.091 87 A CA -0.397 51.606 52.037 -0.057 0.000 0.768 87 A CB -0.013 18.964 19.000 -0.038 0.000 1.028 87 A HN 0.530 nan 8.150 nan 0.000 0.498 88 R N 3.583 123.922 120.500 -0.268 0.000 2.254 88 R HA 0.486 4.826 4.340 0.000 0.000 0.318 88 R C -2.861 173.043 176.300 -0.660 0.000 1.031 88 R CA -1.703 54.090 56.100 -0.513 0.000 0.905 88 R CB 0.449 30.607 30.300 -0.236 0.000 1.050 88 R HN 0.411 nan 8.270 nan 0.000 0.456 89 P HA 0.029 nan 4.420 nan 0.000 0.267 89 P C -0.496 176.528 177.300 -0.461 0.000 1.205 89 P CA -0.032 62.532 63.100 -0.894 0.000 0.765 89 P CB 0.802 31.904 31.700 -0.995 0.000 0.828 90 T N -0.040 114.422 114.554 -0.154 0.000 2.698 90 T HA 0.043 4.393 4.350 0.000 0.000 0.295 90 T C 1.287 175.979 174.700 -0.013 0.000 1.007 90 T CA -0.137 61.952 62.100 -0.017 0.000 0.980 90 T CB 0.214 69.129 68.868 0.078 0.000 1.036 90 T HN 0.368 nan 8.240 nan 0.000 0.526 91 Q N -0.274 119.509 119.800 -0.027 0.000 2.170 91 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 91 Q C 2.568 178.541 176.000 -0.045 0.000 0.976 91 Q CA 1.870 57.653 55.803 -0.032 0.000 0.858 91 Q CB -0.541 28.175 28.738 -0.037 0.000 0.907 91 Q HN 0.792 nan 8.270 nan 0.000 0.433 92 T N -0.318 114.197 114.554 -0.064 0.000 2.737 92 T HA -0.156 4.194 4.350 0.000 0.000 0.265 92 T C 1.295 175.898 174.700 -0.162 0.000 1.038 92 T CA 1.539 63.560 62.100 -0.132 0.000 1.144 92 T CB -0.319 68.450 68.868 -0.165 0.000 0.866 92 T HN 0.399 nan 8.240 nan 0.000 0.434 93 H N 0.565 119.557 119.070 -0.130 0.000 2.319 93 H HA -0.019 4.537 4.556 0.000 0.000 0.299 93 H C 2.253 177.541 175.328 -0.066 0.000 1.092 93 H CA 1.515 57.487 56.048 -0.127 0.000 1.302 93 H CB -0.116 29.508 29.762 -0.230 0.000 1.373 93 H HN 0.147 nan 8.280 nan 0.000 0.497 94 M N -0.201 119.431 119.600 0.052 0.000 2.319 94 M HA 0.051 4.531 4.480 0.000 0.000 0.265 94 M C 2.486 178.794 176.300 0.015 0.000 1.068 94 M CA 0.952 56.279 55.300 0.044 0.000 1.118 94 M CB -0.915 31.705 32.600 0.034 0.000 1.395 94 M HN 0.363 nan 8.290 nan 0.000 0.435 95 A N 0.353 123.150 122.820 -0.038 0.000 1.898 95 A HA -0.058 4.262 4.320 0.000 0.000 0.216 95 A C 2.288 179.806 177.584 -0.111 0.000 1.181 95 A CA 1.051 53.042 52.037 -0.078 0.000 0.620 95 A CB -0.798 18.134 19.000 -0.115 0.000 0.819 95 A HN 0.453 nan 8.150 nan 0.000 0.442 96 L N -0.534 120.598 121.223 -0.151 0.000 2.131 96 L HA -0.145 4.195 4.340 0.000 0.000 0.210 96 L C 2.466 179.401 176.870 0.109 0.000 1.092 96 L CA 0.769 55.498 54.840 -0.186 0.000 0.759 96 L CB -0.539 41.336 42.059 -0.307 0.000 0.903 96 L HN 0.230 nan 8.230 nan 0.000 0.435 97 V N -0.423 119.591 119.914 0.166 0.000 2.261 97 V HA -0.321 3.799 4.120 0.000 0.000 0.246 97 V C 2.493 178.609 176.094 0.036 0.000 1.047 97 V CA 1.977 64.383 62.300 0.177 0.000 1.015 97 V CB -0.416 31.501 31.823 0.157 0.000 0.642 97 V HN 0.429 nan 8.190 nan 0.000 0.446 98 Q N -0.173 119.638 119.800 0.018 0.000 2.084 98 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 98 Q C 2.025 178.019 176.000 -0.010 0.000 0.978 98 Q CA 1.798 57.600 55.803 -0.002 0.000 0.844 98 Q CB -0.434 28.303 28.738 -0.002 0.000 0.898 98 Q HN 0.620 nan 8.270 nan 0.000 0.426 99 L N 0.402 121.612 121.223 -0.021 0.000 2.046 99 L HA -0.181 4.159 4.340 0.000 0.000 0.208 99 L C 2.605 179.483 176.870 0.014 0.000 1.077 99 L CA 1.527 56.360 54.840 -0.011 0.000 0.747 99 L CB -0.553 41.468 42.059 -0.062 0.000 0.896 99 L HN 0.349 nan 8.230 nan 0.000 0.432 100 E N 0.724 120.925 120.200 0.002 0.000 2.047 100 E HA -0.205 4.145 4.350 0.000 0.000 0.191 100 E C 2.293 178.845 176.600 -0.081 0.000 0.987 100 E CA 1.236 57.601 56.400 -0.058 0.000 0.799 100 E CB 0.023 29.564 29.700 -0.265 0.000 0.752 100 E HN 0.385 nan 8.360 nan 0.000 0.449 101 R N 0.203 120.655 120.500 -0.080 0.000 2.105 101 R HA -0.124 4.216 4.340 0.000 0.000 0.239 101 R C 2.327 178.613 176.300 -0.023 0.000 1.135 101 R CA 1.644 57.708 56.100 -0.059 0.000 0.967 101 R CB -0.326 29.948 30.300 -0.044 0.000 0.861 101 R HN 0.223 nan 8.270 nan 0.000 0.442 102 V N -3.216 116.698 119.914 -0.001 0.000 3.649 102 V HA 0.374 4.494 4.120 0.000 0.000 0.275 102 V C 1.028 177.144 176.094 0.036 0.000 1.281 102 V CA 0.600 62.914 62.300 0.023 0.000 1.143 102 V CB 0.112 31.959 31.823 0.040 0.000 0.892 102 V HN 0.436 nan 8.190 nan 0.000 0.441 103 G N 0.902 109.718 108.800 0.026 0.000 2.148 103 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 103 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 103 G C 0.436 175.376 174.900 0.066 0.000 0.981 103 G CA 0.605 45.728 45.100 0.040 0.000 0.670 103 G HN 0.558 nan 8.290 nan 0.000 0.528 104 L N -0.757 120.511 121.223 0.075 0.000 2.591 104 L HA 0.479 4.819 4.340 0.000 0.000 0.228 104 L C 1.095 178.048 176.870 0.139 0.000 1.133 104 L CA 0.262 55.161 54.840 0.098 0.000 0.880 104 L CB 0.375 42.483 42.059 0.081 0.000 1.033 104 L HN 0.349 nan 8.230 nan 0.000 0.450 105 L N -0.666 120.639 121.223 0.138 0.000 2.376 105 L HA 0.318 4.658 4.340 0.000 0.000 0.275 105 L C 0.724 177.692 176.870 0.163 0.000 0.987 105 L CA -0.457 54.506 54.840 0.205 0.000 0.828 105 L CB 1.797 43.973 42.059 0.195 0.000 1.249 105 L HN -0.130 nan 8.230 nan 0.000 0.409 106 R N 3.883 124.492 120.500 0.183 0.000 2.075 106 R HA 0.274 4.614 4.340 0.000 0.000 0.220 106 R C -0.675 175.791 176.300 0.278 0.000 1.118 106 R CA 1.176 57.382 56.100 0.178 0.000 0.986 106 R CB 0.194 30.580 30.300 0.143 0.000 0.884 106 R HN 0.507 nan 8.270 nan 0.000 0.439 107 F N -0.960 119.045 119.950 0.093 0.000 2.631 107 F HA 0.476 5.003 4.527 0.000 0.000 0.308 107 F C -1.913 173.911 175.800 0.041 0.000 1.097 107 F CA -1.372 56.674 58.000 0.077 0.000 0.952 107 F CB 1.701 40.708 39.000 0.011 0.000 1.307 107 F HN -0.141 nan 8.300 nan 0.000 0.450 108 L N 5.114 126.058 121.223 -0.466 0.000 2.372 108 L HA 0.739 5.079 4.340 0.000 0.000 0.274 108 L C -1.734 174.854 176.870 -0.469 0.000 0.988 108 L CA -0.610 53.948 54.840 -0.469 0.000 0.833 108 L CB 1.575 43.114 42.059 -0.868 0.000 1.236 108 L HN 0.341 nan 8.230 nan 0.000 0.410 109 V N 3.997 123.753 119.914 -0.263 0.000 2.370 109 V HA 0.655 4.775 4.120 0.000 0.000 0.283 109 V C 0.100 176.118 176.094 -0.127 0.000 1.023 109 V CA -0.303 61.926 62.300 -0.118 0.000 0.857 109 V CB 1.217 33.013 31.823 -0.044 0.000 0.985 109 V HN 0.838 nan 8.190 nan 0.000 0.443 110 S N 2.904 118.535 115.700 -0.115 0.000 2.526 110 S HA 0.443 4.913 4.470 0.000 0.000 0.293 110 S C 0.337 174.884 174.600 -0.088 0.000 1.092 110 S CA -0.550 57.616 58.200 -0.057 0.000 0.980 110 S CB 2.111 65.313 63.200 0.003 0.000 1.048 110 S HN 0.788 nan 8.310 nan 0.000 0.483 111 Q N 1.526 121.279 119.800 -0.078 0.000 2.356 111 Q HA 0.204 4.544 4.340 0.000 0.000 0.205 111 Q C -0.355 175.678 176.000 0.055 0.000 0.901 111 Q CA -0.016 55.646 55.803 -0.236 0.000 0.938 111 Q CB 0.195 28.884 28.738 -0.083 0.000 1.081 111 Q HN 0.515 nan 8.270 nan 0.000 0.517 112 N N 0.875 119.648 118.700 0.121 0.000 2.513 112 N HA -0.017 4.723 4.740 0.000 0.000 0.268 112 N C 0.726 176.334 175.510 0.163 0.000 1.180 112 N CA 0.102 53.264 53.050 0.186 0.000 0.948 112 N CB 1.666 40.255 38.487 0.169 0.000 1.083 112 N HN 0.002 nan 8.380 nan 0.000 0.455 113 V N -1.125 118.894 119.914 0.176 0.000 3.644 113 V HA 0.032 4.152 4.120 0.000 0.000 0.267 113 V C 1.142 177.275 176.094 0.065 0.000 1.277 113 V CA 0.433 62.793 62.300 0.100 0.000 1.096 113 V CB -0.362 31.494 31.823 0.054 0.000 0.828 113 V HN 0.514 nan 8.190 nan 0.000 0.446 114 D N 2.177 122.674 120.400 0.162 0.000 2.311 114 D HA 0.010 4.650 4.640 0.000 0.000 0.212 114 D C 1.797 178.295 176.300 0.329 0.000 0.972 114 D CA 1.234 55.409 54.000 0.291 0.000 0.887 114 D CB -0.760 40.259 40.800 0.365 0.000 0.915 114 D HN 0.961 nan 8.370 nan 0.000 0.497 115 G N -0.258 108.671 108.800 0.215 0.000 2.179 115 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 115 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 115 G C 0.829 175.699 174.900 -0.050 0.000 1.010 115 G CA 0.597 45.787 45.100 0.151 0.000 0.736 115 G HN 0.447 nan 8.290 nan 0.000 0.513 116 L N -0.911 120.252 121.223 -0.101 0.000 2.179 116 L HA 0.063 4.403 4.340 0.000 0.000 0.208 116 L C 2.690 179.411 176.870 -0.247 0.000 1.096 116 L CA 0.989 55.630 54.840 -0.331 0.000 0.779 116 L CB -0.363 41.286 42.059 -0.683 0.000 0.922 116 L HN 0.292 nan 8.230 nan 0.000 0.443 117 H N -0.612 118.453 119.070 -0.008 0.000 2.321 117 H HA -0.123 4.433 4.556 0.000 0.000 0.300 117 H C 2.386 177.743 175.328 0.048 0.000 1.087 117 H CA 1.723 57.779 56.048 0.014 0.000 1.319 117 H CB -0.185 29.517 29.762 -0.100 0.000 1.379 117 H HN 0.119 nan 8.280 nan 0.000 0.501 118 V N 0.967 120.969 119.914 0.148 0.000 2.295 118 V HA -0.234 3.886 4.120 0.000 0.000 0.246 118 V C 2.532 178.673 176.094 0.077 0.000 1.049 118 V CA 1.765 64.129 62.300 0.106 0.000 1.024 118 V CB -0.391 31.468 31.823 0.061 0.000 0.648 118 V HN 0.287 nan 8.190 nan 0.000 0.447 119 R N 0.859 121.363 120.500 0.007 0.000 2.152 119 R HA -0.117 4.223 4.340 0.000 0.000 0.232 119 R C 2.456 178.931 176.300 0.292 0.000 1.117 119 R CA 1.458 57.596 56.100 0.063 0.000 0.981 119 R CB -0.438 29.825 30.300 -0.063 0.000 0.870 119 R HN 0.703 nan 8.270 nan 0.000 0.451 120 S N -0.950 114.844 115.700 0.156 0.000 2.515 120 S HA 0.028 4.498 4.470 0.000 0.000 0.231 120 S C 1.447 176.228 174.600 0.302 0.000 0.987 120 S CA 0.687 59.010 58.200 0.206 0.000 0.936 120 S CB 0.366 63.590 63.200 0.040 0.000 0.766 120 S HN 0.501 nan 8.310 nan 0.000 0.528 121 G N 0.145 109.081 108.800 0.226 0.000 2.144 121 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 121 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 121 G C -0.170 174.800 174.900 0.116 0.000 0.988 121 G CA -0.155 45.031 45.100 0.144 0.000 0.659 121 G HN 0.559 nan 8.290 nan 0.000 0.522 122 F N 2.574 122.546 119.950 0.036 0.000 2.538 122 F HA 0.513 5.040 4.527 -0.000 0.000 0.371 122 F C -1.528 174.250 175.800 -0.036 0.000 1.087 122 F CA -1.740 56.254 58.000 -0.010 0.000 1.250 122 F CB 0.794 39.785 39.000 -0.015 0.000 1.110 122 F HN -0.038 nan 8.300 nan 0.000 0.570 123 P HA 0.067 nan 4.420 nan 0.000 0.263 123 P C -0.043 177.240 177.300 -0.029 0.000 1.195 123 P CA 0.300 63.260 63.100 -0.232 0.000 0.762 123 P CB 0.523 32.009 31.700 -0.357 0.000 0.799 124 R N 2.516 123.025 120.500 0.015 0.000 2.148 124 R HA -0.111 4.229 4.340 0.000 0.000 0.227 124 R C 1.339 177.654 176.300 0.024 0.000 1.103 124 R CA 1.428 57.553 56.100 0.041 0.000 0.983 124 R CB -0.323 29.997 30.300 0.033 0.000 0.874 124 R HN 0.609 nan 8.270 nan 0.000 0.451 125 D N 0.362 120.768 120.400 0.009 0.000 2.347 125 D HA -0.121 4.519 4.640 0.000 0.000 0.215 125 D C 0.879 177.230 176.300 0.085 0.000 0.976 125 D CA 0.884 54.913 54.000 0.048 0.000 0.884 125 D CB 0.038 40.857 40.800 0.031 0.000 0.915 125 D HN 0.096 nan 8.370 nan 0.000 0.526 126 K N -0.512 119.866 120.400 -0.036 0.000 2.455 126 K HA 0.249 4.569 4.320 0.000 0.000 0.206 126 K C -0.453 175.733 176.600 -0.691 0.000 1.027 126 K CA -0.436 55.742 56.287 -0.181 0.000 1.113 126 K CB 0.847 33.289 32.500 -0.097 0.000 0.850 126 K HN 0.055 nan 8.250 nan 0.000 0.503 127 L N 0.096 121.023 121.223 -0.493 0.000 2.408 127 L HA 0.586 4.926 4.340 0.000 0.000 0.268 127 L C -1.689 175.028 176.870 -0.254 0.000 0.986 127 L CA -0.598 53.950 54.840 -0.486 0.000 0.820 127 L CB 1.897 43.876 42.059 -0.133 0.000 1.303 127 L HN -0.028 nan 8.230 nan 0.000 0.411 128 A N 3.979 126.697 122.820 -0.170 0.000 2.291 128 A HA 0.626 4.946 4.320 0.000 0.000 0.311 128 A C -0.659 176.922 177.584 -0.005 0.000 1.224 128 A CA -0.479 51.604 52.037 0.077 0.000 0.821 128 A CB 0.383 19.559 19.000 0.294 0.000 1.172 128 A HN 0.733 nan 8.150 nan 0.000 0.494 129 E N 3.804 124.011 120.200 0.011 0.000 2.136 129 E HA 0.203 4.553 4.350 0.000 0.000 0.246 129 E C 0.386 176.987 176.600 0.001 0.000 1.017 129 E CA -0.269 56.133 56.400 0.004 0.000 0.883 129 E CB 0.613 30.335 29.700 0.036 0.000 1.199 129 E HN 0.739 nan 8.360 nan 0.000 0.447 130 L N 0.572 121.757 121.223 -0.064 0.000 2.127 130 L HA -0.197 4.143 4.340 0.000 0.000 0.211 130 L C 1.506 178.391 176.870 0.025 0.000 1.089 130 L CA 1.453 56.247 54.840 -0.077 0.000 0.757 130 L CB -0.413 41.518 42.059 -0.213 0.000 0.899 130 L HN 0.570 nan 8.230 nan 0.000 0.434 131 H N -1.182 117.897 119.070 0.014 0.000 2.652 131 H HA 0.348 4.904 4.556 -0.000 0.000 0.274 131 H C 1.044 176.364 175.328 -0.013 0.000 1.021 131 H CA -0.067 55.969 56.048 -0.020 0.000 1.187 131 H CB 0.598 30.331 29.762 -0.049 0.000 1.505 131 H HN 0.379 nan 8.280 nan 0.000 0.530 132 G N 1.253 110.115 108.800 0.103 0.000 2.610 132 G HA2 -0.233 3.727 3.960 0.000 0.000 0.304 132 G HA3 -0.233 3.727 3.960 0.000 0.000 0.304 132 G C -1.329 173.613 174.900 0.069 0.000 1.309 132 G CA -0.596 44.545 45.100 0.069 0.000 0.906 132 G HN 0.351 nan 8.290 nan 0.000 0.521 133 N N 0.118 118.855 118.700 0.061 0.000 2.454 133 N HA 0.360 5.100 4.740 0.000 0.000 0.291 133 N C 1.413 176.949 175.510 0.044 0.000 1.079 133 N CA -0.234 52.867 53.050 0.085 0.000 0.893 133 N CB 1.353 39.913 38.487 0.122 0.000 1.512 133 N HN 0.901 nan 8.380 nan 0.000 0.497 134 M N 1.250 120.826 119.600 -0.040 0.000 2.630 134 M HA 0.134 4.614 4.480 0.000 0.000 0.254 134 M C -0.245 175.899 176.300 -0.261 0.000 1.092 134 M CA 1.048 56.215 55.300 -0.221 0.000 1.087 134 M CB -0.418 31.899 32.600 -0.471 0.000 1.453 134 M HN 0.249 nan 8.290 nan 0.000 0.509 135 F N 0.808 120.730 119.950 -0.046 0.000 2.746 135 F HA 0.275 4.802 4.527 -0.000 0.000 0.297 135 F C 0.600 176.414 175.800 0.024 0.000 1.113 135 F CA -0.199 57.799 58.000 -0.004 0.000 1.367 135 F CB 0.489 39.501 39.000 0.019 0.000 1.111 135 F HN -0.156 nan 8.300 nan 0.000 0.590 136 V N 2.244 122.265 119.914 0.178 0.000 2.370 136 V HA 0.216 4.337 4.120 0.000 0.000 0.279 136 V C -0.192 175.963 176.094 0.100 0.000 1.029 136 V CA -0.849 61.535 62.300 0.141 0.000 0.870 136 V CB 0.994 32.890 31.823 0.121 0.000 0.984 136 V HN 0.184 nan 8.190 nan 0.000 0.451 137 E N 3.682 123.957 120.200 0.126 0.000 2.195 137 E HA 0.705 5.055 4.350 0.000 0.000 0.271 137 E C -0.855 175.845 176.600 0.166 0.000 0.923 137 E CA -0.849 55.612 56.400 0.102 0.000 0.790 137 E CB 2.696 32.426 29.700 0.051 0.000 1.155 137 E HN 0.637 nan 8.360 nan 0.000 0.402 138 E N 1.964 122.236 120.200 0.121 0.000 2.212 138 E HA 0.267 4.617 4.350 0.000 0.000 0.268 138 E C -1.136 175.534 176.600 0.116 0.000 0.902 138 E CA -0.978 55.502 56.400 0.134 0.000 0.779 138 E CB 1.861 31.612 29.700 0.084 0.000 1.172 138 E HN 0.682 nan 8.360 nan 0.000 0.409 139 C N 3.180 122.567 119.300 0.146 0.000 2.652 139 C HA 0.422 4.882 4.460 0.000 0.000 0.412 139 C C 1.580 176.609 174.990 0.064 0.000 1.294 139 C CA 0.286 59.367 59.018 0.105 0.000 2.127 139 C CB -0.200 27.624 27.740 0.141 0.000 2.691 139 C HN 0.862 nan 8.230 nan 0.000 0.615 140 A N 3.263 126.108 122.820 0.042 0.000 2.169 140 A HA 0.231 4.551 4.320 0.000 0.000 0.212 140 A C 1.945 179.546 177.584 0.030 0.000 1.153 140 A CA 1.609 53.665 52.037 0.030 0.000 0.756 140 A CB -0.344 18.667 19.000 0.019 0.000 0.813 140 A HN 1.100 nan 8.150 nan 0.000 0.471 141 K N -1.112 119.309 120.400 0.035 0.000 2.286 141 K HA 0.100 4.420 4.320 0.000 0.000 0.203 141 K C 1.834 178.455 176.600 0.035 0.000 1.078 141 K CA 1.230 57.536 56.287 0.031 0.000 0.957 141 K CB -1.190 31.327 32.500 0.028 0.000 1.018 141 K HN 1.025 nan 8.250 nan 0.000 0.484 142 C N -0.461 118.866 119.300 0.046 0.000 3.070 142 C HA 0.512 4.973 4.460 0.000 0.000 0.280 142 C C 1.125 176.141 174.990 0.043 0.000 1.264 142 C CA 0.286 59.330 59.018 0.042 0.000 1.690 142 C CB -0.596 27.172 27.740 0.046 0.000 2.049 142 C HN 0.632 nan 8.230 nan 0.000 0.636 143 K N 0.361 120.794 120.400 0.054 0.000 3.274 143 K HA -0.205 4.115 4.320 0.000 0.000 0.300 143 K C 0.500 177.130 176.600 0.050 0.000 1.230 143 K CA 1.055 57.374 56.287 0.053 0.000 0.884 143 K CB -2.167 30.356 32.500 0.038 0.000 1.242 143 K HN 0.890 nan 8.250 nan 0.000 0.467 144 T N 1.257 115.844 114.554 0.055 0.000 2.888 144 T HA 0.162 4.512 4.350 0.000 0.000 0.301 144 T C 0.276 174.971 174.700 -0.008 0.000 1.001 144 T CA 0.248 62.340 62.100 -0.013 0.000 1.147 144 T CB 0.273 69.114 68.868 -0.045 0.000 0.931 144 T HN 0.155 nan 8.240 nan 0.000 0.541 145 Q N 1.158 120.904 119.800 -0.091 0.000 2.235 145 Q HA 0.483 4.823 4.340 0.000 0.000 0.250 145 Q C -1.361 174.528 176.000 -0.185 0.000 0.909 145 Q CA -0.391 55.400 55.803 -0.021 0.000 0.910 145 Q CB 1.451 30.195 28.738 0.010 0.000 1.223 145 Q HN 0.734 nan 8.270 nan 0.000 0.432 146 Y N 0.297 120.618 120.300 0.035 0.000 2.326 146 Y HA 0.278 4.828 4.550 0.000 0.000 0.331 146 Y C -0.432 175.501 175.900 0.054 0.000 0.962 146 Y CA -0.879 57.244 58.100 0.038 0.000 1.167 146 Y CB 1.397 39.877 38.460 0.032 0.000 1.148 146 Y HN 0.289 nan 8.280 nan 0.000 0.463 147 V N 5.671 125.675 119.914 0.151 0.000 2.353 147 V HA 0.365 4.485 4.120 0.000 0.000 0.264 147 V C 0.207 176.396 176.094 0.158 0.000 1.049 147 V CA -0.839 61.544 62.300 0.138 0.000 0.896 147 V CB -0.136 31.734 31.823 0.078 0.000 1.025 147 V HN 0.613 nan 8.190 nan 0.000 0.475 148 R N 3.078 123.702 120.500 0.206 0.000 2.500 148 R HA 0.257 4.597 4.340 0.000 0.000 0.277 148 R C 0.875 177.334 176.300 0.265 0.000 1.026 148 R CA -0.562 55.660 56.100 0.204 0.000 1.058 148 R CB 1.042 31.445 30.300 0.172 0.000 1.078 148 R HN 0.797 nan 8.270 nan 0.000 0.509 149 D N -0.868 119.653 120.400 0.202 0.000 2.317 149 D HA -0.081 4.559 4.640 0.000 0.000 0.211 149 D C 0.305 176.816 176.300 0.351 0.000 0.966 149 D CA 0.512 54.629 54.000 0.196 0.000 0.876 149 D CB 0.094 40.959 40.800 0.109 0.000 0.927 149 D HN 0.510 nan 8.370 nan 0.000 0.519 150 T N -1.890 112.860 114.554 0.327 0.000 2.924 150 T HA 0.551 4.901 4.350 0.000 0.000 0.291 150 T C 0.285 174.963 174.700 -0.035 0.000 1.045 150 T CA -0.761 61.463 62.100 0.207 0.000 1.015 150 T CB 2.115 71.034 68.868 0.085 0.000 1.103 150 T HN 0.116 nan 8.240 nan 0.000 0.496 151 V N 0.365 120.047 119.914 -0.386 0.000 2.740 151 V HA 0.437 4.557 4.120 0.000 0.000 0.303 151 V C 0.423 176.346 176.094 -0.285 0.000 1.054 151 V CA -0.839 61.084 62.300 -0.628 0.000 1.106 151 V CB 0.159 31.599 31.823 -0.638 0.000 0.957 151 V HN 0.773 nan 8.190 nan 0.000 0.486 152 V N 5.477 125.243 119.914 -0.248 0.000 2.479 152 V HA 0.271 4.391 4.120 0.000 0.000 0.281 152 V C 1.791 177.802 176.094 -0.137 0.000 1.031 152 V CA 1.000 63.219 62.300 -0.134 0.000 1.038 152 V CB 0.547 32.316 31.823 -0.089 0.000 0.981 152 V HN 1.207 nan 8.190 nan 0.000 0.478 153 G N 4.243 112.985 108.800 -0.097 0.000 2.501 153 G HA2 -0.098 3.862 3.960 0.000 0.000 0.220 153 G HA3 -0.098 3.862 3.960 0.000 0.000 0.220 153 G C 0.731 175.590 174.900 -0.069 0.000 1.114 153 G CA 0.990 46.041 45.100 -0.081 0.000 0.757 153 G HN 0.748 nan 8.290 nan 0.000 0.559 154 T N -2.586 111.929 114.554 -0.065 0.000 2.952 154 T HA 0.757 5.107 4.350 0.000 0.000 0.286 154 T C -0.485 174.182 174.700 -0.055 0.000 1.024 154 T CA -0.882 61.189 62.100 -0.048 0.000 1.029 154 T CB 2.356 71.204 68.868 -0.033 0.000 1.094 154 T HN -0.054 nan 8.240 nan 0.000 0.515 155 M N 0.868 120.445 119.600 -0.039 0.000 2.433 155 M HA 0.565 5.045 4.480 0.000 0.000 0.290 155 M C 0.458 176.746 176.300 -0.019 0.000 1.173 155 M CA -0.420 54.858 55.300 -0.037 0.000 0.905 155 M CB 2.517 35.095 32.600 -0.037 0.000 1.692 155 M HN 1.247 nan 8.290 nan 0.000 0.462 156 G N 2.157 110.945 108.800 -0.021 0.000 2.167 156 G HA2 -0.174 3.786 3.960 0.000 0.000 0.194 156 G HA3 -0.174 3.786 3.960 0.000 0.000 0.194 156 G C 0.067 174.965 174.900 -0.004 0.000 1.027 156 G CA -0.196 44.898 45.100 -0.011 0.000 0.717 156 G HN 0.909 nan 8.290 nan 0.000 0.501 157 L N -3.345 117.875 121.223 -0.005 0.000 3.717 157 L HA -0.181 4.159 4.340 0.000 0.000 0.414 157 L C 1.192 178.064 176.870 0.002 0.000 1.228 157 L CA 1.431 56.273 54.840 0.002 0.000 0.918 157 L CB -2.384 39.681 42.059 0.009 0.000 1.865 157 L HN 1.147 nan 8.230 nan 0.000 0.922 158 K N 0.383 120.781 120.400 -0.003 0.000 2.095 158 K HA 0.873 5.193 4.320 0.000 0.000 0.252 158 K C 0.679 177.275 176.600 -0.008 0.000 0.977 158 K CA 0.091 56.376 56.287 -0.004 0.000 0.900 158 K CB 1.041 33.538 32.500 -0.005 0.000 1.060 158 K HN 0.535 nan 8.250 nan 0.000 0.449 159 A N 0.911 123.727 122.820 -0.008 0.000 2.520 159 A HA 0.482 4.802 4.320 0.000 0.000 0.245 159 A C 1.515 179.087 177.584 -0.020 0.000 1.072 159 A CA 0.810 52.839 52.037 -0.013 0.000 0.761 159 A CB -0.840 18.154 19.000 -0.011 0.000 1.004 159 A HN 1.370 nan 8.150 nan 0.000 0.499 160 T N 0.467 115.005 114.554 -0.027 0.000 3.035 160 T HA 0.415 4.765 4.350 0.000 0.000 0.259 160 T C 1.707 176.386 174.700 -0.036 0.000 1.078 160 T CA 1.540 63.619 62.100 -0.034 0.000 1.132 160 T CB -0.103 68.740 68.868 -0.042 0.000 0.900 160 T HN 2.251 nan 8.240 nan 0.000 0.480 161 G N 0.221 108.999 108.800 -0.037 0.000 2.391 161 G HA2 -0.124 3.836 3.960 0.000 0.000 0.204 161 G HA3 -0.124 3.836 3.960 0.000 0.000 0.204 161 G C 0.419 175.292 174.900 -0.046 0.000 1.012 161 G CA -0.044 45.035 45.100 -0.035 0.000 0.651 161 G HN 0.677 nan 8.290 nan 0.000 0.494 162 R N 0.302 120.764 120.500 -0.063 0.000 2.582 162 R HA 0.687 5.027 4.340 0.000 0.000 0.271 162 R C 0.170 176.408 176.300 -0.103 0.000 1.078 162 R CA -0.056 55.990 56.100 -0.090 0.000 1.127 162 R CB 0.636 30.863 30.300 -0.121 0.000 1.038 162 R HN 0.298 nan 8.270 nan 0.000 0.500 163 L N 0.594 121.751 121.223 -0.109 0.000 2.313 163 L HA 0.413 4.753 4.340 0.000 0.000 0.268 163 L C 0.001 176.784 176.870 -0.144 0.000 1.010 163 L CA -1.070 53.713 54.840 -0.095 0.000 0.814 163 L CB 1.684 43.712 42.059 -0.052 0.000 1.304 163 L HN 0.641 nan 8.230 nan 0.000 0.441 164 C N 0.556 119.804 119.300 -0.085 0.000 2.676 164 C HA 0.202 4.662 4.460 0.000 0.000 0.416 164 C C 1.720 176.719 174.990 0.015 0.000 1.299 164 C CA 0.374 59.373 59.018 -0.032 0.000 2.048 164 C CB 0.145 27.933 27.740 0.080 0.000 2.713 164 C HN 0.956 nan 8.230 nan 0.000 0.624 165 T N 1.697 116.317 114.554 0.109 0.000 3.010 165 T HA 0.113 4.463 4.350 0.000 0.000 0.257 165 T C 0.332 175.107 174.700 0.124 0.000 1.020 165 T CA -0.063 62.100 62.100 0.106 0.000 0.938 165 T CB -0.198 68.738 68.868 0.113 0.000 1.049 165 T HN 0.549 nan 8.240 nan 0.000 0.522 166 V N 2.419 122.426 119.914 0.154 0.000 2.715 166 V HA 0.679 4.799 4.120 0.000 0.000 0.299 166 V C 0.539 176.668 176.094 0.059 0.000 1.054 166 V CA -0.281 62.075 62.300 0.094 0.000 1.077 166 V CB 0.451 32.320 31.823 0.077 0.000 0.972 166 V HN 0.734 nan 8.190 nan 0.000 0.484 167 A N 5.348 128.192 122.820 0.040 0.000 2.263 167 A HA 0.922 5.242 4.320 0.000 0.000 0.318 167 A C 0.070 177.667 177.584 0.022 0.000 1.111 167 A CA -0.108 51.946 52.037 0.029 0.000 0.901 167 A CB 0.875 19.889 19.000 0.023 0.000 1.280 167 A HN 1.226 nan 8.150 nan 0.000 0.503 168 K N -0.519 119.892 120.400 0.018 0.000 2.159 168 K HA 0.785 5.105 4.320 0.000 0.000 0.266 168 K C -0.196 176.411 176.600 0.011 0.000 0.975 168 K CA -0.015 56.280 56.287 0.014 0.000 0.865 168 K CB 1.184 33.692 32.500 0.013 0.000 1.087 168 K HN 2.232 nan 8.250 nan 0.000 0.446 177 G N 0.686 109.494 108.800 0.013 0.000 2.497 177 G HA2 0.213 4.173 3.960 0.000 0.000 0.686 177 G HA3 0.213 4.173 3.960 0.000 0.000 0.686 177 G C -0.877 174.022 174.900 -0.002 0.000 1.288 177 G CA -0.288 44.818 45.100 0.011 0.000 0.899 177 G HN 1.095 nan 8.290 nan 0.000 0.608 178 E N -0.491 119.707 120.200 -0.003 0.000 2.331 178 E HA 0.521 4.871 4.350 0.000 0.000 0.272 178 E C 0.273 176.865 176.600 -0.012 0.000 1.036 178 E CA -0.377 56.014 56.400 -0.014 0.000 0.864 178 E CB 1.252 30.946 29.700 -0.009 0.000 1.035 178 E HN 0.458 nan 8.360 nan 0.000 0.408 179 L N 3.529 124.731 121.223 -0.035 0.000 2.275 179 L HA 0.446 4.786 4.340 0.000 0.000 0.288 179 L C 0.286 177.146 176.870 -0.016 0.000 1.046 179 L CA -0.357 54.463 54.840 -0.033 0.000 0.805 179 L CB 0.774 42.769 42.059 -0.106 0.000 1.193 179 L HN 0.363 nan 8.230 nan 0.000 0.426 180 R N 0.791 121.295 120.500 0.007 0.000 2.778 180 R HA 0.318 4.658 4.340 0.000 0.000 0.277 180 R C -0.811 175.497 176.300 0.013 0.000 0.977 180 R CA -0.927 55.176 56.100 0.006 0.000 0.950 180 R CB 1.908 32.215 30.300 0.012 0.000 1.165 180 R HN 0.707 nan 8.270 nan 0.000 0.474 181 D N -0.839 119.561 120.400 -0.000 0.000 2.363 181 D HA -0.031 4.609 4.640 0.000 0.000 0.240 181 D C 0.666 176.971 176.300 0.010 0.000 1.236 181 D CA -0.287 53.711 54.000 -0.003 0.000 0.927 181 D CB 0.717 41.501 40.800 -0.027 0.000 1.150 181 D HN 0.575 nan 8.370 nan 0.000 0.458 182 T N -2.458 112.103 114.554 0.012 0.000 3.054 182 T HA 0.183 4.533 4.350 0.000 0.000 0.255 182 T C 0.792 175.500 174.700 0.013 0.000 1.035 182 T CA -0.535 61.579 62.100 0.024 0.000 0.941 182 T CB -0.043 68.850 68.868 0.042 0.000 1.026 182 T HN 0.280 nan 8.240 nan 0.000 0.533 183 I N 3.217 123.781 120.570 -0.010 0.000 2.587 183 I HA 0.223 4.393 4.170 0.000 0.000 0.284 183 I C 0.460 176.558 176.117 -0.031 0.000 1.134 183 I CA -1.089 60.195 61.300 -0.026 0.000 1.410 183 I CB -0.219 37.748 38.000 -0.054 0.000 1.392 183 I HN 0.300 nan 8.210 nan 0.000 0.545 184 L N 5.738 126.936 121.223 -0.042 0.000 2.326 184 L HA 0.299 4.639 4.340 0.000 0.000 0.278 184 L C 0.768 177.556 176.870 -0.136 0.000 1.092 184 L CA -0.331 54.470 54.840 -0.065 0.000 0.810 184 L CB 0.980 43.007 42.059 -0.054 0.000 1.153 184 L HN 0.554 nan 8.230 nan 0.000 0.439 185 D N 1.233 121.575 120.400 -0.097 0.000 2.451 185 D HA 0.026 4.666 4.640 0.000 0.000 0.259 185 D C 0.581 176.805 176.300 -0.127 0.000 1.201 185 D CA -0.239 53.696 54.000 -0.109 0.000 1.028 185 D CB 1.013 41.813 40.800 0.000 0.000 1.095 185 D HN 0.400 nan 8.370 nan 0.000 0.539 186 W N -0.020 121.259 121.300 -0.034 0.000 2.342 186 W HA -0.148 4.512 4.660 -0.000 0.000 0.297 186 W C 2.568 179.057 176.519 -0.050 0.000 1.213 186 W CA 1.535 58.843 57.345 -0.063 0.000 1.251 186 W CB -0.078 29.334 29.460 -0.080 0.000 1.136 186 W HN 0.622 nan 8.180 nan 0.000 0.526 187 E N 0.026 120.336 120.200 0.184 0.000 2.230 187 E HA -0.052 4.298 4.350 0.000 0.000 0.192 187 E C 0.591 177.230 176.600 0.064 0.000 0.987 187 E CA 0.901 57.365 56.400 0.106 0.000 0.841 187 E CB -0.613 29.134 29.700 0.079 0.000 0.783 187 E HN 0.092 nan 8.360 nan 0.000 0.481 188 D N 1.342 121.768 120.400 0.043 0.000 2.423 188 D HA 0.123 4.763 4.640 0.000 0.000 0.238 188 D C 0.397 176.714 176.300 0.029 0.000 1.142 188 D CA 0.671 54.686 54.000 0.026 0.000 0.884 188 D CB 1.258 42.063 40.800 0.009 0.000 1.199 188 D HN 0.440 nan 8.370 nan 0.000 0.438 189 S N 1.254 116.974 115.700 0.032 0.000 2.610 189 S HA 0.355 4.825 4.470 0.000 0.000 0.273 189 S C 0.134 174.760 174.600 0.044 0.000 1.274 189 S CA -0.973 57.250 58.200 0.038 0.000 1.023 189 S CB 0.978 64.198 63.200 0.034 0.000 0.962 189 S HN 0.251 nan 8.310 nan 0.000 0.523 190 L N 3.035 124.293 121.223 0.057 0.000 2.456 190 L HA 0.304 4.644 4.340 0.000 0.000 0.272 190 L C -1.752 175.152 176.870 0.055 0.000 1.189 190 L CA -1.167 53.716 54.840 0.071 0.000 0.846 190 L CB -0.404 41.707 42.059 0.085 0.000 1.111 190 L HN 0.576 nan 8.230 nan 0.000 0.475 191 P HA 0.030 nan 4.420 nan 0.000 0.264 191 P C -0.360 176.966 177.300 0.043 0.000 1.193 191 P CA -0.155 62.973 63.100 0.047 0.000 0.763 191 P CB 0.737 32.467 31.700 0.050 0.000 0.810 192 D N 2.163 122.584 120.400 0.035 0.000 2.092 192 D HA -0.179 4.461 4.640 0.000 0.000 0.193 192 D C 2.034 178.351 176.300 0.028 0.000 0.994 192 D CA 1.423 55.440 54.000 0.028 0.000 0.828 192 D CB -0.262 40.552 40.800 0.023 0.000 0.963 192 D HN 0.438 nan 8.370 nan 0.000 0.450 193 R N 0.428 120.947 120.500 0.033 0.000 2.070 193 R HA -0.162 4.178 4.340 0.000 0.000 0.233 193 R C 1.438 177.768 176.300 0.051 0.000 1.137 193 R CA 1.977 58.099 56.100 0.036 0.000 0.945 193 R CB -0.194 30.130 30.300 0.041 0.000 0.845 193 R HN 0.166 nan 8.270 nan 0.000 0.430 194 D N 0.341 120.779 120.400 0.065 0.000 2.097 194 D HA -0.192 4.448 4.640 0.000 0.000 0.195 194 D C 1.767 178.113 176.300 0.077 0.000 0.989 194 D CA 1.151 55.206 54.000 0.091 0.000 0.827 194 D CB -0.095 40.752 40.800 0.078 0.000 0.966 194 D HN 0.118 nan 8.370 nan 0.000 0.456 195 L N 0.588 121.841 121.223 0.051 0.000 2.056 195 L HA -0.019 4.321 4.340 0.000 0.000 0.207 195 L C 2.032 178.909 176.870 0.011 0.000 1.078 195 L CA 1.504 56.367 54.840 0.038 0.000 0.749 195 L CB -0.728 41.354 42.059 0.038 0.000 0.901 195 L HN 0.028 nan 8.230 nan 0.000 0.433 196 A N -0.689 122.132 122.820 0.002 0.000 1.902 196 A HA -0.157 4.163 4.320 0.000 0.000 0.217 196 A C 2.245 179.787 177.584 -0.070 0.000 1.181 196 A CA 1.948 53.970 52.037 -0.025 0.000 0.623 196 A CB -0.834 18.157 19.000 -0.015 0.000 0.818 196 A HN 0.483 nan 8.150 nan 0.000 0.443 197 L N -0.918 120.258 121.223 -0.078 0.000 2.093 197 L HA -0.130 4.210 4.340 0.000 0.000 0.208 197 L C 3.061 179.679 176.870 -0.421 0.000 1.085 197 L CA 0.935 55.641 54.840 -0.223 0.000 0.755 197 L CB -0.460 41.545 42.059 -0.089 0.000 0.904 197 L HN 0.421 nan 8.230 nan 0.000 0.435 198 A N -0.199 122.530 122.820 -0.151 0.000 1.898 198 A HA -0.273 4.047 4.320 0.000 0.000 0.216 198 A C 1.959 179.498 177.584 -0.075 0.000 1.181 198 A CA 2.121 54.126 52.037 -0.054 0.000 0.620 198 A CB -0.578 18.482 19.000 0.100 0.000 0.819 198 A HN 0.421 nan 8.150 nan 0.000 0.442 199 D N -0.823 119.539 120.400 -0.062 0.000 2.123 199 D HA -0.161 4.479 4.640 0.000 0.000 0.200 199 D C 1.985 178.236 176.300 -0.082 0.000 0.976 199 D CA 1.391 55.364 54.000 -0.046 0.000 0.831 199 D CB -0.138 40.643 40.800 -0.031 0.000 0.974 199 D HN 0.585 nan 8.370 nan 0.000 0.469 200 E N -0.192 119.930 120.200 -0.131 0.000 2.051 200 E HA -0.227 4.123 4.350 0.000 0.000 0.192 200 E C 1.990 178.491 176.600 -0.165 0.000 0.991 200 E CA 1.138 57.454 56.400 -0.140 0.000 0.799 200 E CB -0.199 29.404 29.700 -0.161 0.000 0.748 200 E HN 0.300 nan 8.360 nan 0.000 0.449 201 A N 0.706 123.357 122.820 -0.282 0.000 1.933 201 A HA -0.183 4.137 4.320 0.000 0.000 0.218 201 A C 2.498 180.027 177.584 -0.093 0.000 1.175 201 A CA 2.412 54.294 52.037 -0.258 0.000 0.628 201 A CB -1.041 17.645 19.000 -0.525 0.000 0.814 201 A HN 0.472 nan 8.150 nan 0.000 0.444 202 S N -0.039 115.632 115.700 -0.048 0.000 2.355 202 S HA -0.145 4.325 4.470 0.000 0.000 0.222 202 S C 2.136 176.735 174.600 -0.001 0.000 1.031 202 S CA 1.345 59.566 58.200 0.035 0.000 0.993 202 S CB -0.330 62.924 63.200 0.090 0.000 0.859 202 S HN 0.566 nan 8.310 nan 0.000 0.453 203 R N 0.903 121.385 120.500 -0.029 0.000 2.148 203 R HA 0.037 4.377 4.340 0.000 0.000 0.227 203 R C 1.043 177.325 176.300 -0.029 0.000 1.103 203 R CA 1.230 57.311 56.100 -0.033 0.000 0.983 203 R CB -0.104 30.172 30.300 -0.039 0.000 0.874 203 R HN 0.456 nan 8.270 nan 0.000 0.451 204 N N 0.167 118.847 118.700 -0.034 0.000 2.280 204 N HA 0.074 4.814 4.740 0.000 0.000 0.192 204 N C -0.171 175.331 175.510 -0.012 0.000 1.109 204 N CA 0.124 53.159 53.050 -0.026 0.000 0.855 204 N CB 0.700 39.166 38.487 -0.036 0.000 0.974 204 N HN 0.089 nan 8.380 nan 0.000 0.482 205 A N 1.427 124.243 122.820 -0.007 0.000 2.388 205 A HA 0.170 4.490 4.320 0.000 0.000 0.257 205 A C 0.720 178.304 177.584 0.001 0.000 1.095 205 A CA -0.343 51.697 52.037 0.005 0.000 0.791 205 A CB 0.390 19.400 19.000 0.017 0.000 1.029 205 A HN 0.179 nan 8.150 nan 0.000 0.489 206 D N 0.351 120.754 120.400 0.004 0.000 2.369 206 D HA 0.223 4.863 4.640 0.000 0.000 0.211 206 D C -0.224 176.073 176.300 -0.005 0.000 1.077 206 D CA 0.109 54.111 54.000 0.003 0.000 0.842 206 D CB 0.160 40.967 40.800 0.011 0.000 0.947 206 D HN 0.243 nan 8.370 nan 0.000 0.509 207 L N -0.005 121.208 121.223 -0.017 0.000 2.562 207 L HA 0.473 4.813 4.340 0.000 0.000 0.266 207 L C -1.726 175.102 176.870 -0.070 0.000 0.949 207 L CA -0.259 54.552 54.840 -0.047 0.000 0.879 207 L CB 2.383 44.406 42.059 -0.061 0.000 1.278 207 L HN -0.211 nan 8.230 nan 0.000 0.404 208 S N 5.487 121.149 115.700 -0.062 0.000 2.498 208 S HA 0.752 5.222 4.470 0.000 0.000 0.317 208 S C -0.617 173.921 174.600 -0.103 0.000 1.090 208 S CA -0.338 57.850 58.200 -0.021 0.000 1.089 208 S CB 0.742 63.981 63.200 0.066 0.000 0.997 208 S HN 0.478 nan 8.310 nan 0.000 0.470 209 I N 3.461 123.893 120.570 -0.231 0.000 2.389 209 I HA 0.321 4.492 4.170 0.000 0.000 0.288 209 I C 0.443 176.524 176.117 -0.060 0.000 0.999 209 I CA -0.548 60.572 61.300 -0.300 0.000 1.129 209 I CB 1.947 39.505 38.000 -0.737 0.000 1.288 209 I HN 0.515 nan 8.210 nan 0.000 0.444 210 T N 5.863 120.422 114.554 0.008 0.000 2.799 210 T HA 0.724 5.074 4.350 0.000 0.000 0.286 210 T C -0.626 174.114 174.700 0.066 0.000 0.973 210 T CA -0.602 61.544 62.100 0.076 0.000 1.035 210 T CB 0.787 69.669 68.868 0.023 0.000 0.932 210 T HN 0.395 nan 8.240 nan 0.000 0.469 211 L N 3.423 124.707 121.223 0.102 0.000 2.376 211 L HA 0.621 4.961 4.340 0.000 0.000 0.275 211 L C 1.153 178.045 176.870 0.037 0.000 0.987 211 L CA -0.979 53.900 54.840 0.065 0.000 0.828 211 L CB 1.618 43.730 42.059 0.088 0.000 1.249 211 L HN 1.096 nan 8.230 nan 0.000 0.409 212 G N 1.511 110.317 108.800 0.009 0.000 2.341 212 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 212 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 212 G C 0.135 175.061 174.900 0.043 0.000 1.021 212 G CA 0.898 46.004 45.100 0.011 0.000 0.905 212 G HN 0.645 nan 8.290 nan 0.000 0.508 213 T N -1.391 113.191 114.554 0.046 0.000 2.861 213 T HA 0.622 4.972 4.350 0.000 0.000 0.287 213 T C 1.526 176.256 174.700 0.050 0.000 1.003 213 T CA 0.654 62.797 62.100 0.072 0.000 0.977 213 T CB 1.281 70.203 68.868 0.090 0.000 0.996 213 T HN 0.939 nan 8.240 nan 0.000 0.448 214 S N 4.202 119.942 115.700 0.067 0.000 2.489 214 S HA 0.068 4.538 4.470 0.000 0.000 0.228 214 S C 1.347 175.955 174.600 0.013 0.000 0.995 214 S CA 0.441 58.666 58.200 0.042 0.000 0.934 214 S CB -0.938 62.306 63.200 0.073 0.000 0.771 214 S HN 0.935 nan 8.310 nan 0.000 0.522 215 L N -0.222 121.024 121.223 0.038 0.000 3.843 215 L HA -0.271 4.069 4.340 0.000 0.000 0.411 215 L C 1.377 178.238 176.870 -0.015 0.000 1.205 215 L CA 0.859 55.717 54.840 0.031 0.000 0.945 215 L CB -2.184 39.897 42.059 0.035 0.000 1.929 215 L HN 0.430 nan 8.230 nan 0.000 0.934 216 Q N -0.332 119.484 119.800 0.027 0.000 2.354 216 Q HA 0.167 4.507 4.340 0.000 0.000 0.203 216 Q C 0.713 176.757 176.000 0.074 0.000 0.933 216 Q CA 0.340 56.158 55.803 0.025 0.000 0.901 216 Q CB 0.721 29.488 28.738 0.048 0.000 1.007 216 Q HN 0.414 nan 8.270 nan 0.000 0.495 217 I N 2.996 123.635 120.570 0.115 0.000 2.325 217 I HA 0.144 4.314 4.170 0.000 0.000 0.291 217 I C 0.289 176.493 176.117 0.144 0.000 1.019 217 I CA -0.162 61.223 61.300 0.141 0.000 1.302 217 I CB 0.883 38.975 38.000 0.154 0.000 1.401 217 I HN 0.169 nan 8.210 nan 0.000 0.485 218 R N 7.988 128.564 120.500 0.127 0.000 2.457 218 R HA 0.546 4.886 4.340 0.000 0.000 0.284 218 R C -1.996 174.374 176.300 0.117 0.000 1.024 218 R CA -1.262 54.907 56.100 0.115 0.000 1.025 218 R CB 0.461 30.815 30.300 0.091 0.000 1.063 218 R HN 0.314 nan 8.270 nan 0.000 0.493 219 P HA 0.076 nan 4.420 nan 0.000 0.245 219 P C 0.403 177.753 177.300 0.083 0.000 1.206 219 P CA 0.202 63.349 63.100 0.079 0.000 0.781 219 P CB 0.393 32.127 31.700 0.058 0.000 0.994 220 S N 0.964 116.733 115.700 0.115 0.000 2.365 220 S HA -0.130 4.340 4.470 0.000 0.000 0.225 220 S C 2.228 176.880 174.600 0.088 0.000 1.039 220 S CA 1.818 60.078 58.200 0.101 0.000 1.033 220 S CB -1.297 61.973 63.200 0.118 0.000 0.887 220 S HN 0.406 nan 8.310 nan 0.000 0.447 221 G N 1.745 110.614 108.800 0.116 0.000 2.471 221 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 221 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 221 G C 1.227 176.224 174.900 0.161 0.000 1.125 221 G CA 0.422 45.608 45.100 0.143 0.000 0.775 221 G HN 0.418 nan 8.290 nan 0.000 0.548 222 N N 0.167 118.910 118.700 0.073 0.000 2.424 222 N HA 0.098 4.838 4.740 0.000 0.000 0.178 222 N C 2.149 177.577 175.510 -0.135 0.000 1.060 222 N CA 0.053 53.057 53.050 -0.078 0.000 0.901 222 N CB 0.042 38.506 38.487 -0.038 0.000 0.979 222 N HN 0.269 nan 8.380 nan 0.000 0.451 223 L N 1.098 122.273 121.223 -0.078 0.000 2.042 223 L HA -0.115 4.225 4.340 0.000 0.000 0.210 223 L C -0.645 176.122 176.870 -0.171 0.000 1.076 223 L CA 1.465 56.272 54.840 -0.055 0.000 0.749 223 L CB -1.504 40.609 42.059 0.090 0.000 0.893 223 L HN 0.077 nan 8.230 nan 0.000 0.432 224 P HA -0.125 nan 4.420 nan 0.000 0.226 224 P C 1.711 178.870 177.300 -0.236 0.000 1.153 224 P CA 1.125 63.949 63.100 -0.461 0.000 0.777 224 P CB 0.076 31.430 31.700 -0.577 0.000 0.794 225 L N -1.288 119.775 121.223 -0.266 0.000 2.240 225 L HA -0.008 4.332 4.340 0.000 0.000 0.211 225 L C 2.369 179.123 176.870 -0.194 0.000 1.106 225 L CA 0.909 55.577 54.840 -0.287 0.000 0.793 225 L CB -0.956 40.832 42.059 -0.453 0.000 0.927 225 L HN -0.045 nan 8.230 nan 0.000 0.446 226 A N -0.109 122.627 122.820 -0.140 0.000 2.019 226 A HA -0.168 4.152 4.320 0.000 0.000 0.219 226 A C 2.331 179.875 177.584 -0.066 0.000 1.164 226 A CA 2.138 54.122 52.037 -0.089 0.000 0.644 226 A CB -0.677 18.288 19.000 -0.058 0.000 0.805 226 A HN 0.374 nan 8.150 nan 0.000 0.449 227 T N 0.072 114.592 114.554 -0.058 0.000 2.732 227 T HA 0.003 4.353 4.350 0.000 0.000 0.261 227 T C 2.483 177.155 174.700 -0.047 0.000 1.040 227 T CA 2.285 64.363 62.100 -0.036 0.000 1.145 227 T CB -0.392 68.466 68.868 -0.015 0.000 0.866 227 T HN 0.674 nan 8.240 nan 0.000 0.427 228 K N 1.435 121.794 120.400 -0.069 0.000 2.026 228 K HA 0.024 4.344 4.320 0.000 0.000 0.208 228 K C 2.519 179.082 176.600 -0.062 0.000 1.048 228 K CA 1.878 58.128 56.287 -0.062 0.000 0.929 228 K CB -1.575 30.878 32.500 -0.079 0.000 0.713 228 K HN 0.518 nan 8.250 nan 0.000 0.439 229 R N 0.269 120.716 120.500 -0.088 0.000 2.237 229 R HA 0.079 4.419 4.340 0.000 0.000 0.219 229 R C 2.567 178.837 176.300 -0.050 0.000 1.080 229 R CA 1.858 57.913 56.100 -0.076 0.000 0.995 229 R CB -1.370 28.870 30.300 -0.099 0.000 0.875 229 R HN 0.758 nan 8.270 nan 0.000 0.462 230 R N -0.908 119.565 120.500 -0.044 0.000 2.290 230 R HA 0.431 4.771 4.340 0.000 0.000 0.197 230 R C 2.073 178.360 176.300 -0.021 0.000 0.913 230 R CA 1.279 57.361 56.100 -0.031 0.000 1.040 230 R CB -0.391 29.891 30.300 -0.030 0.000 0.992 230 R HN 1.293 nan 8.270 nan 0.000 0.500 231 G N -2.079 106.709 108.800 -0.020 0.000 2.480 231 G HA2 -0.000 3.960 3.960 0.000 0.000 0.193 231 G HA3 -0.000 3.960 3.960 0.000 0.000 0.193 231 G C 0.915 175.810 174.900 -0.008 0.000 1.004 231 G CA 0.093 45.187 45.100 -0.011 0.000 0.696 231 G HN 1.246 nan 8.290 nan 0.000 0.478 232 G N 0.470 109.263 108.800 -0.012 0.000 2.667 232 G HA2 0.484 4.444 3.960 0.000 0.000 0.250 232 G HA3 0.484 4.444 3.960 0.000 0.000 0.250 232 G C 0.146 175.039 174.900 -0.011 0.000 1.212 232 G CA 0.433 45.528 45.100 -0.009 0.000 0.874 232 G HN 0.646 nan 8.290 nan 0.000 0.561 233 R N -1.186 119.309 120.500 -0.010 0.000 2.500 233 R HA 0.537 4.877 4.340 0.000 0.000 0.275 233 R C -0.341 175.944 176.300 -0.025 0.000 1.051 233 R CA -0.714 55.379 56.100 -0.011 0.000 1.088 233 R CB 1.265 31.561 30.300 -0.005 0.000 1.063 233 R HN 0.550 nan 8.270 nan 0.000 0.511 234 L N 0.844 122.054 121.223 -0.021 0.000 2.381 234 L HA 0.661 5.001 4.340 0.000 0.000 0.274 234 L C -1.128 175.722 176.870 -0.032 0.000 0.988 234 L CA -0.428 54.393 54.840 -0.032 0.000 0.824 234 L CB 2.311 44.357 42.059 -0.022 0.000 1.263 234 L HN 0.504 nan 8.230 nan 0.000 0.410 235 V N 6.553 126.433 119.914 -0.057 0.000 2.448 235 V HA 0.525 4.645 4.120 0.000 0.000 0.295 235 V C -0.128 175.929 176.094 -0.062 0.000 1.025 235 V CA -0.409 61.854 62.300 -0.061 0.000 0.859 235 V CB 1.640 33.413 31.823 -0.083 0.000 0.988 235 V HN 0.615 nan 8.190 nan 0.000 0.431 236 I N 4.935 125.469 120.570 -0.061 0.000 2.389 236 I HA 0.481 4.651 4.170 0.000 0.000 0.288 236 I C -0.723 175.323 176.117 -0.119 0.000 0.999 236 I CA -0.756 60.501 61.300 -0.073 0.000 1.129 236 I CB 2.075 40.038 38.000 -0.061 0.000 1.288 236 I HN 0.289 nan 8.210 nan 0.000 0.444 237 V N 5.742 125.597 119.914 -0.099 0.000 2.326 237 V HA 0.508 4.628 4.120 0.000 0.000 0.281 237 V C -0.532 175.484 176.094 -0.130 0.000 1.015 237 V CA -0.467 61.762 62.300 -0.119 0.000 0.823 237 V CB 1.136 32.926 31.823 -0.053 0.000 1.009 237 V HN 0.763 nan 8.190 nan 0.000 0.436 238 N N 2.654 121.221 118.700 -0.221 0.000 2.636 238 N HA 0.491 5.231 4.740 0.000 0.000 0.261 238 N C 0.249 175.626 175.510 -0.222 0.000 1.195 238 N CA -0.708 52.232 53.050 -0.184 0.000 0.902 238 N CB 2.064 40.469 38.487 -0.138 0.000 1.627 238 N HN 0.334 nan 8.380 nan 0.000 0.491 239 L N 0.494 121.603 121.223 -0.190 0.000 2.044 239 L HA 0.112 4.452 4.340 0.000 0.000 0.205 239 L C 0.839 177.627 176.870 -0.137 0.000 1.075 239 L CA 1.038 55.713 54.840 -0.275 0.000 0.747 239 L CB -0.153 41.659 42.059 -0.412 0.000 0.903 239 L HN 0.505 nan 8.230 nan 0.000 0.435 240 Q N -0.274 119.474 119.800 -0.088 0.000 2.256 240 Q HA 0.256 4.596 4.340 0.000 0.000 0.232 240 Q C -2.210 173.816 176.000 0.042 0.000 0.965 240 Q CA -2.028 53.754 55.803 -0.035 0.000 0.908 240 Q CB 0.732 29.453 28.738 -0.028 0.000 1.209 240 Q HN -0.043 nan 8.270 nan 0.000 0.489 241 P HA 0.023 nan 4.420 nan 0.000 0.274 241 P C -0.837 176.474 177.300 0.018 0.000 1.231 241 P CA -0.160 62.985 63.100 0.075 0.000 0.790 241 P CB 0.705 32.425 31.700 0.034 0.000 0.951 242 T N -1.990 112.564 114.554 0.000 0.000 2.949 242 T HA 0.398 4.748 4.350 0.000 0.000 0.287 242 T C 1.084 175.736 174.700 -0.081 0.000 1.034 242 T CA -0.645 61.432 62.100 -0.037 0.000 1.018 242 T CB 1.417 70.264 68.868 -0.035 0.000 1.135 242 T HN 0.100 nan 8.240 nan 0.000 0.532 243 K N -0.322 119.966 120.400 -0.187 0.000 2.097 243 K HA -0.097 4.223 4.320 0.000 0.000 0.206 243 K C 1.056 177.456 176.600 -0.334 0.000 1.049 243 K CA 1.457 57.546 56.287 -0.330 0.000 0.933 243 K CB -0.180 31.988 32.500 -0.553 0.000 0.717 243 K HN 0.691 nan 8.250 nan 0.000 0.442 244 H N -0.080 119.030 119.070 0.067 0.000 2.490 244 H HA 0.141 4.697 4.556 0.000 0.000 0.285 244 H C 0.118 175.490 175.328 0.073 0.000 1.127 244 H CA -0.177 55.958 56.048 0.145 0.000 0.993 244 H CB 0.528 30.393 29.762 0.172 0.000 1.653 244 H HN 0.209 nan 8.280 nan 0.000 0.557 245 D N 1.519 121.956 120.400 0.063 0.000 2.149 245 D HA -0.150 4.490 4.640 0.000 0.000 0.198 245 D C 2.512 178.807 176.300 -0.009 0.000 0.990 245 D CA 1.366 55.381 54.000 0.025 0.000 0.839 245 D CB 0.216 41.025 40.800 0.016 0.000 0.948 245 D HN 0.514 nan 8.370 nan 0.000 0.460 246 R N 0.706 121.150 120.500 -0.094 0.000 2.148 246 R HA -0.108 4.232 4.340 0.000 0.000 0.227 246 R C 1.894 178.060 176.300 -0.225 0.000 1.103 246 R CA 1.323 57.307 56.100 -0.194 0.000 0.983 246 R CB -1.516 28.605 30.300 -0.298 0.000 0.874 246 R HN 0.483 nan 8.270 nan 0.000 0.451 247 H N -0.457 118.635 119.070 0.036 0.000 2.548 247 H HA 0.414 4.970 4.556 -0.000 0.000 0.265 247 H C 0.736 176.065 175.328 0.001 0.000 0.969 247 H CA 0.325 56.381 56.048 0.013 0.000 1.155 247 H CB -0.155 29.606 29.762 -0.003 0.000 1.394 247 H HN 0.603 nan 8.280 nan 0.000 0.570 248 A N 1.177 124.050 122.820 0.089 0.000 2.401 248 A HA 0.092 4.412 4.320 0.000 0.000 0.259 248 A C 0.386 177.987 177.584 0.028 0.000 1.103 248 A CA -0.328 51.736 52.037 0.045 0.000 0.789 248 A CB 0.277 19.291 19.000 0.022 0.000 1.035 248 A HN 0.172 nan 8.150 nan 0.000 0.491 249 D N 0.106 120.518 120.400 0.019 0.000 2.249 249 D HA 0.173 4.813 4.640 0.000 0.000 0.205 249 D C -0.108 176.202 176.300 0.017 0.000 0.962 249 D CA 0.922 54.933 54.000 0.018 0.000 0.860 249 D CB 0.147 40.956 40.800 0.015 0.000 0.955 249 D HN 0.320 nan 8.370 nan 0.000 0.505 250 L N -0.078 121.149 121.223 0.007 0.000 2.470 250 L HA 0.483 4.823 4.340 0.000 0.000 0.268 250 L C -1.596 175.266 176.870 -0.013 0.000 0.964 250 L CA -0.842 54.002 54.840 0.006 0.000 0.839 250 L CB 1.825 43.888 42.059 0.007 0.000 1.276 250 L HN -0.333 nan 8.230 nan 0.000 0.403 251 R N 5.015 125.510 120.500 -0.009 0.000 2.360 251 R HA 0.722 5.062 4.340 0.000 0.000 0.318 251 R C -1.695 174.564 176.300 -0.068 0.000 0.950 251 R CA -0.356 55.711 56.100 -0.054 0.000 0.837 251 R CB 0.808 31.102 30.300 -0.009 0.000 1.165 251 R HN 0.655 nan 8.270 nan 0.000 0.458 252 I N 4.318 124.794 120.570 -0.157 0.000 2.362 252 I HA 0.296 4.466 4.170 0.000 0.000 0.289 252 I C -0.405 175.550 176.117 -0.269 0.000 0.994 252 I CA -0.834 60.394 61.300 -0.120 0.000 1.158 252 I CB 1.659 39.620 38.000 -0.065 0.000 1.315 252 I HN 0.620 nan 8.210 nan 0.000 0.451 253 H N 4.701 123.736 119.070 -0.059 0.000 2.690 253 H HA 0.701 5.257 4.556 -0.000 0.000 0.280 253 H C 0.271 175.525 175.328 -0.123 0.000 1.138 253 H CA -0.142 55.832 56.048 -0.124 0.000 1.241 253 H CB 1.152 30.832 29.762 -0.136 0.000 1.394 253 H HN 0.835 nan 8.280 nan 0.000 0.489 254 G N 0.990 109.733 108.800 -0.095 0.000 2.495 254 G HA2 0.144 4.104 3.960 0.000 0.000 0.294 254 G HA3 0.144 4.104 3.960 0.000 0.000 0.294 254 G C -1.791 173.016 174.900 -0.154 0.000 1.397 254 G CA -0.971 44.077 45.100 -0.088 0.000 0.790 254 G HN 0.234 nan 8.290 nan 0.000 0.486 255 Y N 1.042 121.380 120.300 0.064 0.000 2.465 255 Y HA 0.240 4.790 4.550 0.000 0.000 0.331 255 Y C 2.150 178.045 175.900 -0.007 0.000 1.102 255 Y CA 0.385 58.502 58.100 0.028 0.000 1.358 255 Y CB 1.307 39.793 38.460 0.042 0.000 1.213 255 Y HN 0.457 nan 8.280 nan 0.000 0.525 256 V N -0.628 119.350 119.914 0.106 0.000 2.380 256 V HA -0.283 3.837 4.120 0.000 0.000 0.251 256 V C 1.403 177.509 176.094 0.020 0.000 1.063 256 V CA 2.218 64.537 62.300 0.032 0.000 1.055 256 V CB -0.202 31.619 31.823 -0.003 0.000 0.657 256 V HN 0.675 nan 8.190 nan 0.000 0.455 257 D N 0.132 120.555 120.400 0.038 0.000 2.117 257 D HA -0.142 4.498 4.640 0.000 0.000 0.197 257 D C 2.241 178.540 176.300 -0.002 0.000 0.987 257 D CA 1.726 55.726 54.000 -0.001 0.000 0.829 257 D CB -0.227 40.566 40.800 -0.013 0.000 0.961 257 D HN 0.700 nan 8.370 nan 0.000 0.460 258 E N 0.226 120.451 120.200 0.042 0.000 2.106 258 E HA -0.111 4.239 4.350 0.000 0.000 0.192 258 E C 2.074 178.667 176.600 -0.013 0.000 0.984 258 E CA 0.519 56.937 56.400 0.029 0.000 0.806 258 E CB 0.269 30.027 29.700 0.097 0.000 0.750 258 E HN 0.032 nan 8.360 nan 0.000 0.458 259 V N 1.208 121.118 119.914 -0.008 0.000 2.307 259 V HA -0.275 3.845 4.120 0.000 0.000 0.245 259 V C 2.466 178.498 176.094 -0.103 0.000 1.045 259 V CA 1.417 63.686 62.300 -0.053 0.000 1.024 259 V CB -0.359 31.447 31.823 -0.028 0.000 0.651 259 V HN 0.369 nan 8.190 nan 0.000 0.449 260 M N -0.396 119.157 119.600 -0.078 0.000 2.175 260 M HA -0.102 4.378 4.480 0.000 0.000 0.264 260 M C 2.253 178.479 176.300 -0.125 0.000 1.063 260 M CA 1.692 56.932 55.300 -0.100 0.000 1.119 260 M CB -1.673 30.873 32.600 -0.089 0.000 1.377 260 M HN 0.386 nan 8.290 nan 0.000 0.415 261 T N 0.400 114.891 114.554 -0.104 0.000 2.746 261 T HA -0.086 4.264 4.350 0.000 0.000 0.267 261 T C 2.023 176.629 174.700 -0.157 0.000 1.039 261 T CA 0.989 63.028 62.100 -0.101 0.000 1.142 261 T CB -0.063 68.766 68.868 -0.065 0.000 0.866 261 T HN 0.201 nan 8.240 nan 0.000 0.444 262 R N 0.715 121.089 120.500 -0.211 0.000 2.115 262 R HA 0.108 4.448 4.340 0.000 0.000 0.230 262 R C 2.319 178.208 176.300 -0.685 0.000 1.111 262 R CA 0.628 56.505 56.100 -0.373 0.000 0.976 262 R CB -1.178 28.924 30.300 -0.330 0.000 0.870 262 R HN 0.324 nan 8.270 nan 0.000 0.445 263 L N 0.540 121.463 121.223 -0.501 0.000 2.027 263 L HA -0.097 4.243 4.340 0.000 0.000 0.206 263 L C 2.072 178.734 176.870 -0.347 0.000 1.074 263 L CA 1.701 56.252 54.840 -0.481 0.000 0.745 263 L CB -0.417 41.478 42.059 -0.274 0.000 0.898 263 L HN 0.005 nan 8.230 nan 0.000 0.433 264 M N -0.772 118.696 119.600 -0.219 0.000 2.159 264 M HA -0.185 4.295 4.480 0.000 0.000 0.263 264 M C 2.231 178.481 176.300 -0.082 0.000 1.063 264 M CA 1.453 56.678 55.300 -0.124 0.000 1.110 264 M CB -1.303 31.246 32.600 -0.085 0.000 1.374 264 M HN 0.337 nan 8.290 nan 0.000 0.411 265 E N 0.006 120.139 120.200 -0.111 0.000 2.051 265 E HA -0.171 4.179 4.350 0.000 0.000 0.192 265 E C 1.864 178.497 176.600 0.055 0.000 0.991 265 E CA 1.702 58.086 56.400 -0.027 0.000 0.799 265 E CB -0.230 29.447 29.700 -0.039 0.000 0.748 265 E HN 0.655 nan 8.360 nan 0.000 0.449 266 H N -0.728 118.212 119.070 -0.216 0.000 2.389 266 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 266 H C 1.887 177.272 175.328 0.095 0.000 1.081 266 H CA 0.975 56.870 56.048 -0.255 0.000 1.345 266 H CB 0.092 29.423 29.762 -0.717 0.000 1.393 266 H HN 0.157 nan 8.280 nan 0.000 0.520 267 L N -0.167 121.113 121.223 0.095 0.000 2.478 267 L HA 0.064 4.404 4.340 0.000 0.000 0.223 267 L C 1.494 178.531 176.870 0.277 0.000 1.140 267 L CA 0.489 55.455 54.840 0.210 0.000 0.842 267 L CB 0.055 42.074 42.059 -0.066 0.000 0.953 267 L HN 0.464 nan 8.230 nan 0.000 0.452 268 G N 0.805 109.718 108.800 0.187 0.000 2.176 268 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 268 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 268 G C -0.064 174.894 174.900 0.097 0.000 1.024 268 G CA -0.059 45.129 45.100 0.146 0.000 0.755 268 G HN 0.241 nan 8.290 nan 0.000 0.507 269 L N -0.349 120.913 121.223 0.064 0.000 2.334 269 L HA 0.817 5.157 4.340 0.000 0.000 0.276 269 L C 0.622 177.503 176.870 0.019 0.000 1.014 269 L CA -0.434 54.429 54.840 0.039 0.000 0.815 269 L CB 1.573 43.647 42.059 0.025 0.000 1.268 269 L HN 0.332 nan 8.230 nan 0.000 0.428 270 E N 2.943 123.154 120.200 0.019 0.000 2.231 270 E HA 0.549 4.899 4.350 0.000 0.000 0.277 270 E C -0.516 176.089 176.600 0.007 0.000 0.999 270 E CA -0.698 55.709 56.400 0.013 0.000 0.827 270 E CB 1.393 31.104 29.700 0.018 0.000 1.101 270 E HN 0.558 nan 8.360 nan 0.000 0.393 271 I N 3.956 124.527 120.570 0.002 0.000 2.379 271 I HA 0.224 4.394 4.170 0.000 0.000 0.290 271 I C -1.670 174.460 176.117 0.021 0.000 1.063 271 I CA -1.454 59.848 61.300 0.003 0.000 1.351 271 I CB 1.204 39.199 38.000 -0.008 0.000 1.410 271 I HN 0.528 nan 8.210 nan 0.000 0.505 272 P HA 0.193 nan 4.420 nan 0.000 0.272 272 P C -0.596 176.748 177.300 0.073 0.000 1.223 272 P CA -0.481 62.646 63.100 0.046 0.000 0.784 272 P CB 0.833 32.561 31.700 0.048 0.000 0.923 273 A N 1.800 124.663 122.820 0.072 0.000 2.407 273 A HA 0.245 4.565 4.320 0.000 0.000 0.248 273 A C -0.857 176.824 177.584 0.162 0.000 1.082 273 A CA -0.400 51.696 52.037 0.098 0.000 0.785 273 A CB -0.141 18.891 19.000 0.054 0.000 1.020 273 A HN 0.691 nan 8.150 nan 0.000 0.489 274 W N 2.058 123.347 121.300 -0.017 0.000 2.294 274 W HA 0.430 5.090 4.660 0.000 0.000 0.314 274 W C -0.779 175.725 176.519 -0.025 0.000 1.044 274 W CA -0.650 56.681 57.345 -0.023 0.000 1.284 274 W CB 1.303 30.745 29.460 -0.030 0.000 1.231 274 W HN 0.655 nan 8.180 nan 0.000 0.419 275 D N 5.285 125.433 120.400 -0.420 0.000 3.071 275 D HA 0.327 4.967 4.640 0.000 0.000 0.259 275 D C 0.744 176.604 176.300 -0.734 0.000 1.331 275 D CA 0.839 54.578 54.000 -0.436 0.000 0.861 275 D CB 0.083 40.740 40.800 -0.238 0.000 1.059 275 D HN 0.705 nan 8.370 nan 0.000 0.486 276 G N 1.744 109.649 108.800 -1.492 0.000 2.712 276 G HA2 -0.192 3.768 3.960 0.000 0.000 0.683 276 G HA3 -0.192 3.768 3.960 0.000 0.000 0.683 276 G C -2.858 171.312 174.900 -1.216 0.000 1.320 276 G CA -1.243 42.954 45.100 -1.506 0.000 0.847 276 G HN 0.009 nan 8.290 nan 0.000 0.553 277 P HA 0.408 nan 4.420 nan 0.000 0.267 277 P C -0.292 176.957 177.300 -0.085 0.000 1.209 277 P CA 0.189 63.280 63.100 -0.015 0.000 0.763 277 P CB 0.600 32.321 31.700 0.035 0.000 0.816 278 R N 2.432 122.930 120.500 -0.003 0.000 2.564 278 R HA 0.465 4.805 4.340 0.000 0.000 0.284 278 R C -1.350 174.964 176.300 0.023 0.000 1.031 278 R CA -0.948 55.141 56.100 -0.019 0.000 0.904 278 R CB 1.750 32.019 30.300 -0.050 0.000 1.199 278 R HN 0.160 nan 8.270 nan 0.000 0.443 279 V N 3.992 123.909 119.914 0.006 0.000 2.370 279 V HA 0.400 4.520 4.120 0.000 0.000 0.279 279 V C -0.316 175.781 176.094 0.004 0.000 1.029 279 V CA -0.858 61.450 62.300 0.014 0.000 0.870 279 V CB 1.555 33.384 31.823 0.010 0.000 0.984 279 V HN 0.482 nan 8.190 nan 0.000 0.451 280 L N 4.339 125.566 121.223 0.007 0.000 2.316 280 L HA 0.555 4.895 4.340 0.000 0.000 0.280 280 L C 1.106 177.965 176.870 -0.018 0.000 1.006 280 L CA 0.405 55.235 54.840 -0.016 0.000 0.836 280 L CB 1.356 43.394 42.059 -0.035 0.000 1.221 280 L HN 0.561 nan 8.230 nan 0.000 0.418 281 E N 3.696 123.884 120.200 -0.021 0.000 2.046 281 E HA 0.041 4.391 4.350 0.000 0.000 0.190 281 E C 0.066 176.650 176.600 -0.025 0.000 0.982 281 E CA 1.022 57.411 56.400 -0.018 0.000 0.800 281 E CB 0.200 29.888 29.700 -0.020 0.000 0.756 281 E HN 0.557 nan 8.360 nan 0.000 0.449 282 R N -0.275 120.203 120.500 -0.037 0.000 2.670 282 R HA 0.569 4.909 4.340 0.000 0.000 0.289 282 R C -0.617 175.641 176.300 -0.069 0.000 0.965 282 R CA -0.557 55.518 56.100 -0.042 0.000 0.899 282 R CB 2.082 32.366 30.300 -0.027 0.000 1.173 282 R HN -0.029 nan 8.270 nan 0.000 0.456 283 A N 3.512 126.281 122.820 -0.085 0.000 2.462 283 A HA 0.274 4.594 4.320 0.000 0.000 0.243 283 A C 0.031 177.570 177.584 -0.075 0.000 1.076 283 A CA -0.147 51.822 52.037 -0.114 0.000 0.773 283 A CB 0.208 19.135 19.000 -0.121 0.000 1.010 283 A HN 0.584 nan 8.150 nan 0.000 0.493 284 L N 2.429 123.605 121.223 -0.078 0.000 2.416 284 L HA 0.395 4.735 4.340 0.000 0.000 0.262 284 L C -1.771 175.074 176.870 -0.043 0.000 1.093 284 L CA -1.895 52.914 54.840 -0.053 0.000 0.801 284 L CB 0.452 42.480 42.059 -0.051 0.000 1.191 284 L HN 0.496 nan 8.230 nan 0.000 0.459 285 P HA 0.110 nan 4.420 nan 0.000 0.269 285 P C -2.491 174.799 177.300 -0.017 0.000 1.215 285 P CA -0.839 62.250 63.100 -0.017 0.000 0.780 285 P CB -0.440 31.254 31.700 -0.010 0.000 0.898 286 P HA 0.056 nan 4.420 nan 0.000 0.265 286 P C -0.243 177.058 177.300 0.001 0.000 1.193 286 P CA 0.321 63.418 63.100 -0.004 0.000 0.765 286 P CB 0.529 32.235 31.700 0.010 0.000 0.823 287 L N 4.921 126.144 121.223 0.000 0.000 2.466 287 L HA 0.281 4.621 4.340 0.000 0.000 0.257 287 L C -1.717 175.164 176.870 0.018 0.000 1.189 287 L CA -1.990 52.853 54.840 0.006 0.000 0.813 287 L CB -0.277 41.784 42.059 0.002 0.000 1.118 287 L HN 0.252 nan 8.230 nan 0.000 0.471 288 P HA 0.130 nan 4.420 nan 0.000 0.268 288 P C -1.422 175.902 177.300 0.040 0.000 1.205 288 P CA -0.157 62.960 63.100 0.029 0.000 0.771 288 P CB 0.455 32.169 31.700 0.024 0.000 0.858 289 R N 1.947 122.479 120.500 0.054 0.000 2.807 289 R HA 0.775 5.116 4.340 0.000 0.000 0.276 289 R C -2.708 173.643 176.300 0.086 0.000 0.979 289 R CA -2.161 53.985 56.100 0.077 0.000 0.928 289 R CB -0.302 30.057 30.300 0.098 0.000 1.191 289 R HN 0.166 nan 8.270 nan 0.000 0.471 290 P HA 0.179 nan 4.420 nan 0.000 0.269 290 P C -2.317 175.030 177.300 0.079 0.000 1.209 290 P CA -0.915 62.242 63.100 0.095 0.000 0.776 290 P CB -0.006 31.769 31.700 0.124 0.000 0.876 291 P HA 0.031 nan 4.420 nan 0.000 0.269 291 P C -0.524 176.698 177.300 -0.129 0.000 1.215 291 P CA 0.021 63.104 63.100 -0.029 0.000 0.780 291 P CB 0.243 31.921 31.700 -0.036 0.000 0.898 292 T N 3.915 118.341 114.554 -0.214 0.000 2.870 292 T HA 0.276 4.626 4.350 0.000 0.000 0.300 292 T C -1.807 172.589 174.700 -0.507 0.000 0.989 292 T CA -0.465 61.320 62.100 -0.525 0.000 1.139 292 T CB -0.559 68.113 68.868 -0.326 0.000 0.920 292 T HN 0.391 nan 8.240 nan 0.000 0.537 293 P HA 0.383 nan 4.420 nan 0.000 0.274 293 P C -0.403 176.730 177.300 -0.277 0.000 1.237 293 P CA -0.570 62.270 63.100 -0.433 0.000 0.793 293 P CB 0.267 31.689 31.700 -0.464 0.000 0.977 294 K N 1.312 121.612 120.400 -0.166 0.000 2.315 294 K HA 0.521 4.841 4.320 0.000 0.000 0.291 294 K C 0.762 177.314 176.600 -0.080 0.000 1.074 294 K CA 0.069 56.293 56.287 -0.104 0.000 0.936 294 K CB -1.313 31.141 32.500 -0.077 0.000 1.049 294 K HN 0.676 nan 8.250 nan 0.000 0.471 295 L N 0.000 121.193 121.223 -0.050 0.000 2.949 295 L HA 0.000 4.340 4.340 0.000 0.000 0.249 295 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 295 L CB 0.000 42.071 42.059 0.021 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502