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 1xtm_1_B DATA FIRST_RESID 39 DATA SEQUENCE SAFGHHVQLV NREGKAVGFI EIKESDDEGL DIHISANSLR PGASLGFHIH DATA SEQUENCE EKGScVRPDF ESAGGHFNPL NKEHGFNNPM GHHAGDLPNL EVGADGKVDV DATA SEQUENCE IMNAPDTSLK KGSKLNILDE DGSAFIIHEQ ADDYLTNPSG NSGARIVcGA DATA SEQUENCE LLG 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.677 174.600 0.128 0.000 1.055 39 S CA 0.000 58.270 58.200 0.117 0.000 1.107 39 S CB 0.000 63.296 63.200 0.160 0.000 0.593 40 A N 0.012 122.887 122.820 0.091 0.000 3.708 40 A HA -0.061 4.259 4.320 -0.000 0.000 0.244 40 A C 0.040 177.596 177.584 -0.047 0.000 0.973 40 A CA 0.837 52.883 52.037 0.015 0.000 1.599 40 A CB -2.644 16.338 19.000 -0.030 0.000 0.936 40 A HN 0.888 nan 8.150 nan 0.000 0.804 41 F N 0.389 120.383 119.950 0.074 0.000 2.443 41 F HA 0.524 5.050 4.527 -0.000 0.000 0.353 41 F C 1.375 177.239 175.800 0.107 0.000 1.101 41 F CA 1.456 59.525 58.000 0.113 0.000 1.226 41 F CB 1.300 40.391 39.000 0.153 0.000 1.140 41 F HN 0.581 nan 8.300 nan 0.000 0.557 42 G N -0.093 108.870 108.800 0.273 0.000 2.871 42 G HA2 0.364 4.324 3.960 -0.000 0.000 0.282 42 G HA3 0.364 4.324 3.960 -0.000 0.000 0.282 42 G C -1.060 173.987 174.900 0.244 0.000 1.212 42 G CA -0.798 44.407 45.100 0.175 0.000 0.812 42 G HN 0.625 nan 8.290 nan 0.000 0.547 43 H N -0.768 118.381 119.070 0.131 0.000 2.692 43 H HA -0.183 4.372 4.556 -0.000 0.000 0.316 43 H C 0.408 175.829 175.328 0.155 0.000 1.176 43 H CA 0.957 57.082 56.048 0.127 0.000 1.142 43 H CB -1.629 28.199 29.762 0.110 0.000 1.475 43 H HN 0.747 nan 8.280 nan 0.000 0.423 44 H N -0.230 118.907 119.070 0.112 0.000 3.034 44 H HA 0.312 4.867 4.556 -0.001 0.000 0.324 44 H C -0.306 175.082 175.328 0.099 0.000 1.015 44 H CA 0.452 56.552 56.048 0.087 0.000 1.429 44 H CB 0.570 30.322 29.762 -0.016 0.000 1.429 44 H HN 0.136 nan 8.280 nan 0.000 0.585 45 V N 6.745 126.588 119.914 -0.119 0.000 2.409 45 V HA 0.110 4.229 4.120 -0.000 0.000 0.290 45 V C -0.186 175.852 176.094 -0.093 0.000 1.017 45 V CA -0.894 61.393 62.300 -0.022 0.000 0.841 45 V CB 1.416 33.247 31.823 0.013 0.000 1.003 45 V HN 0.789 nan 8.190 nan 0.000 0.426 46 Q N 3.829 123.656 119.800 0.044 0.000 2.332 46 Q HA 0.426 4.766 4.340 -0.000 0.000 0.263 46 Q C -0.884 175.126 176.000 0.017 0.000 0.979 46 Q CA -0.090 55.750 55.803 0.062 0.000 0.885 46 Q CB 1.373 30.186 28.738 0.125 0.000 1.218 46 Q HN 0.614 nan 8.270 nan 0.000 0.405 47 L N 3.620 124.838 121.223 -0.007 0.000 2.307 47 L HA 0.497 4.837 4.340 -0.000 0.000 0.282 47 L C -0.019 176.839 176.870 -0.020 0.000 1.051 47 L CA -0.805 54.008 54.840 -0.045 0.000 0.804 47 L CB 1.362 43.367 42.059 -0.090 0.000 1.197 47 L HN 0.372 nan 8.230 nan 0.000 0.431 48 V N 0.357 120.251 119.914 -0.034 0.000 2.789 48 V HA 0.487 4.607 4.120 -0.000 0.000 0.311 48 V C -0.524 175.613 176.094 0.071 0.000 1.073 48 V CA -0.870 61.450 62.300 0.033 0.000 0.921 48 V CB 1.658 33.532 31.823 0.084 0.000 1.009 48 V HN 0.931 nan 8.190 nan 0.000 0.426 49 N N 3.314 122.085 118.700 0.117 0.000 2.418 49 N HA 0.372 5.112 4.740 -0.000 0.000 0.283 49 N C 0.577 176.264 175.510 0.294 0.000 1.267 49 N CA -0.898 52.259 53.050 0.179 0.000 0.975 49 N CB 1.143 39.683 38.487 0.087 0.000 1.167 49 N HN 0.658 nan 8.380 nan 0.000 0.581 50 R N -0.579 120.044 120.500 0.204 0.000 2.189 50 R HA -0.054 4.286 4.340 -0.000 0.000 0.218 50 R C 0.744 177.027 176.300 -0.029 0.000 1.074 50 R CA 1.112 57.217 56.100 0.009 0.000 0.991 50 R CB -0.103 30.163 30.300 -0.057 0.000 0.883 50 R HN 0.642 nan 8.270 nan 0.000 0.457 51 E N -0.710 119.505 120.200 0.025 0.000 2.489 51 E HA 0.105 4.455 4.350 -0.000 0.000 0.193 51 E C 0.906 177.521 176.600 0.026 0.000 1.057 51 E CA 0.557 56.963 56.400 0.010 0.000 0.866 51 E CB 0.724 30.432 29.700 0.013 0.000 0.916 51 E HN 0.427 nan 8.360 nan 0.000 0.500 52 G N 1.415 110.252 108.800 0.061 0.000 2.159 52 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.256 52 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.256 52 G C 0.279 175.214 174.900 0.059 0.000 0.977 52 G CA 0.357 45.499 45.100 0.070 0.000 0.652 52 G HN 0.265 nan 8.290 nan 0.000 0.531 53 K N 0.931 121.362 120.400 0.053 0.000 2.368 53 K HA 0.608 4.928 4.320 -0.000 0.000 0.282 53 K C 0.929 177.555 176.600 0.043 0.000 1.035 53 K CA 0.076 56.386 56.287 0.039 0.000 0.973 53 K CB 0.436 32.953 32.500 0.029 0.000 0.957 53 K HN 0.636 nan 8.250 nan 0.000 0.474 54 A N 3.588 126.431 122.820 0.038 0.000 2.491 54 A HA 0.171 4.491 4.320 -0.000 0.000 0.261 54 A C 0.440 178.039 177.584 0.026 0.000 1.101 54 A CA -0.250 51.810 52.037 0.038 0.000 0.772 54 A CB -0.132 18.895 19.000 0.045 0.000 1.043 54 A HN 0.730 nan 8.150 nan 0.000 0.501 55 V N 0.694 120.616 119.914 0.013 0.000 3.017 55 V HA 0.673 4.793 4.120 -0.000 0.000 0.354 55 V C 0.533 176.602 176.094 -0.042 0.000 1.389 55 V CA 0.449 62.741 62.300 -0.013 0.000 1.163 55 V CB -0.994 30.815 31.823 -0.025 0.000 1.178 55 V HN 2.362 nan 8.190 nan 0.000 0.547 56 G N 1.175 109.973 108.800 -0.003 0.000 2.306 56 G HA2 0.269 4.229 3.960 -0.000 0.000 0.262 56 G HA3 0.269 4.229 3.960 -0.000 0.000 0.262 56 G C -0.976 173.942 174.900 0.030 0.000 1.263 56 G CA -0.036 45.057 45.100 -0.012 0.000 1.088 56 G HN 1.729 nan 8.290 nan 0.000 0.489 57 F N -1.792 118.026 119.950 -0.219 0.000 2.711 57 F HA 0.889 5.416 4.527 -0.001 0.000 0.313 57 F C -0.979 174.578 175.800 -0.405 0.000 1.141 57 F CA -1.623 56.167 58.000 -0.351 0.000 0.941 57 F CB 1.149 39.827 39.000 -0.537 0.000 1.349 57 F HN 0.624 nan 8.300 nan 0.000 0.464 58 I N 1.162 121.564 120.570 -0.282 0.000 2.608 58 I HA 0.471 4.641 4.170 -0.000 0.000 0.295 58 I C -0.895 175.190 176.117 -0.052 0.000 1.049 58 I CA -0.524 60.578 61.300 -0.332 0.000 1.063 58 I CB 2.316 40.001 38.000 -0.525 0.000 1.248 58 I HN 0.719 nan 8.210 nan 0.000 0.424 59 E N 5.107 125.357 120.200 0.084 0.000 2.392 59 E HA 0.683 5.033 4.350 -0.000 0.000 0.269 59 E C -1.442 175.394 176.600 0.394 0.000 0.924 59 E CA -0.802 55.767 56.400 0.282 0.000 0.784 59 E CB 3.280 33.243 29.700 0.438 0.000 1.292 59 E HN 0.347 nan 8.360 nan 0.000 0.447 60 I N 1.338 122.154 120.570 0.410 0.000 2.582 60 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 60 I C -0.603 175.557 176.117 0.072 0.000 1.066 60 I CA -0.795 60.675 61.300 0.284 0.000 1.053 60 I CB 1.914 40.025 38.000 0.184 0.000 1.241 60 I HN 0.090 nan 8.210 nan 0.000 0.421 61 K N 4.702 124.971 120.400 -0.218 0.000 2.324 61 K HA 0.411 4.731 4.320 -0.000 0.000 0.253 61 K C -0.920 175.558 176.600 -0.204 0.000 0.932 61 K CA -0.628 55.383 56.287 -0.459 0.000 0.799 61 K CB 1.936 33.711 32.500 -1.208 0.000 1.154 61 K HN 0.583 nan 8.250 nan 0.000 0.425 62 E N 1.446 121.566 120.200 -0.133 0.000 2.104 62 E HA 0.034 4.384 4.350 -0.000 0.000 0.278 62 E C -0.642 175.910 176.600 -0.080 0.000 1.127 62 E CA 0.066 56.425 56.400 -0.069 0.000 0.897 62 E CB 0.958 30.638 29.700 -0.033 0.000 1.043 62 E HN 0.308 nan 8.360 nan 0.000 0.410 63 S N 2.918 118.585 115.700 -0.055 0.000 2.565 63 S HA 0.060 4.530 4.470 -0.000 0.000 0.276 63 S C -0.602 173.984 174.600 -0.024 0.000 1.326 63 S CA -0.540 57.635 58.200 -0.042 0.000 1.045 63 S CB 0.355 63.549 63.200 -0.011 0.000 0.918 63 S HN 0.350 nan 8.310 nan 0.000 0.505 64 D N 3.282 123.670 120.400 -0.021 0.000 2.502 64 D HA 0.475 5.114 4.640 -0.000 0.000 0.301 64 D C -1.185 175.113 176.300 -0.003 0.000 1.202 64 D CA -0.295 53.698 54.000 -0.011 0.000 0.878 64 D CB 0.774 41.566 40.800 -0.013 0.000 1.062 64 D HN 0.408 nan 8.370 nan 0.000 0.499 65 D N 0.023 120.423 120.400 0.001 0.000 2.664 65 D HA 0.359 4.999 4.640 -0.000 0.000 0.292 65 D C -0.856 175.448 176.300 0.008 0.000 1.214 65 D CA -0.746 53.255 54.000 0.002 0.000 0.932 65 D CB 1.941 42.742 40.800 0.003 0.000 1.420 65 D HN 0.050 nan 8.370 nan 0.000 0.471 66 E N 0.214 120.421 120.200 0.012 0.000 2.440 66 E HA 0.642 4.992 4.350 -0.000 0.000 0.263 66 E C 0.620 177.235 176.600 0.024 0.000 0.938 66 E CA -0.190 56.218 56.400 0.013 0.000 0.831 66 E CB 0.849 30.557 29.700 0.013 0.000 1.456 66 E HN 0.618 nan 8.360 nan 0.000 0.427 67 G N -0.082 108.734 108.800 0.027 0.000 2.547 67 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.271 67 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.271 67 G C -0.683 174.236 174.900 0.032 0.000 1.209 67 G CA 0.251 45.375 45.100 0.040 0.000 0.959 67 G HN 0.547 nan 8.290 nan 0.000 0.563 68 L N 0.722 121.976 121.223 0.052 0.000 2.354 68 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 68 L C -0.884 176.032 176.870 0.077 0.000 1.005 68 L CA -1.024 53.845 54.840 0.048 0.000 0.819 68 L CB 2.087 44.190 42.059 0.073 0.000 1.311 68 L HN 0.492 nan 8.230 nan 0.000 0.423 69 D N 3.020 123.456 120.400 0.061 0.000 2.198 69 D HA 0.493 5.132 4.640 -0.000 0.000 0.245 69 D C -0.395 176.080 176.300 0.291 0.000 1.079 69 D CA -0.037 54.060 54.000 0.162 0.000 0.854 69 D CB 2.494 43.394 40.800 0.167 0.000 1.148 69 D HN 0.244 nan 8.370 nan 0.000 0.456 70 I N 1.709 122.461 120.570 0.304 0.000 2.355 70 I HA 0.115 4.284 4.170 -0.000 0.000 0.288 70 I C 0.272 176.554 176.117 0.274 0.000 0.999 70 I CA -0.641 60.822 61.300 0.273 0.000 1.163 70 I CB 1.360 39.483 38.000 0.207 0.000 1.316 70 I HN 0.244 nan 8.210 nan 0.000 0.454 71 H N 7.720 126.855 119.070 0.110 0.000 2.652 71 H HA 0.480 5.036 4.556 -0.000 0.000 0.298 71 H C -1.202 173.985 175.328 -0.234 0.000 1.076 71 H CA -0.644 55.319 56.048 -0.142 0.000 1.360 71 H CB 1.459 30.968 29.762 -0.421 0.000 1.421 71 H HN 0.595 nan 8.280 nan 0.000 0.464 72 I N 4.517 124.921 120.570 -0.276 0.000 2.389 72 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 72 I C -1.065 174.675 176.117 -0.628 0.000 0.999 72 I CA -0.282 60.715 61.300 -0.504 0.000 1.129 72 I CB 1.439 39.226 38.000 -0.356 0.000 1.288 72 I HN 0.411 nan 8.210 nan 0.000 0.444 73 S N 6.447 121.570 115.700 -0.962 0.000 2.745 73 S HA 0.847 5.317 4.470 -0.000 0.000 0.283 73 S C -0.627 173.634 174.600 -0.564 0.000 1.170 73 S CA -0.260 57.488 58.200 -0.753 0.000 1.119 73 S CB 0.712 63.384 63.200 -0.879 0.000 1.035 73 S HN 0.822 nan 8.310 nan 0.000 0.483 74 A N 3.931 126.538 122.820 -0.355 0.000 2.435 74 A HA 0.924 5.243 4.320 -0.000 0.000 0.296 74 A C -0.522 176.965 177.584 -0.163 0.000 1.147 74 A CA -0.895 50.993 52.037 -0.249 0.000 0.775 74 A CB 1.256 20.104 19.000 -0.254 0.000 1.340 74 A HN 0.869 nan 8.150 nan 0.000 0.427 75 N N -1.705 116.926 118.700 -0.114 0.000 2.853 75 N HA 0.410 5.150 4.740 -0.000 0.000 0.258 75 N C -0.599 174.876 175.510 -0.057 0.000 1.444 75 N CA -0.056 52.950 53.050 -0.074 0.000 0.837 75 N CB 1.438 39.895 38.487 -0.049 0.000 1.489 75 N HN 0.856 nan 8.380 nan 0.000 0.529 76 S N -0.975 114.701 115.700 -0.039 0.000 3.635 76 S HA -0.140 4.330 4.470 -0.000 0.000 0.328 76 S C -0.137 174.445 174.600 -0.030 0.000 1.135 76 S CA 0.541 58.725 58.200 -0.027 0.000 0.942 76 S CB -2.004 61.186 63.200 -0.016 0.000 0.930 76 S HN 0.467 nan 8.310 nan 0.000 0.512 77 L N 0.025 121.224 121.223 -0.041 0.000 2.331 77 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 77 L C 0.912 177.764 176.870 -0.030 0.000 1.015 77 L CA -1.084 53.731 54.840 -0.041 0.000 0.807 77 L CB 0.646 42.666 42.059 -0.065 0.000 1.293 77 L HN 0.137 nan 8.230 nan 0.000 0.451 78 R N 1.714 122.200 120.500 -0.023 0.000 2.343 78 R HA 0.181 4.521 4.340 -0.000 0.000 0.326 78 R C -2.369 173.920 176.300 -0.019 0.000 1.055 78 R CA -1.306 54.785 56.100 -0.015 0.000 0.961 78 R CB 0.362 30.658 30.300 -0.007 0.000 0.978 78 R HN 0.219 nan 8.270 nan 0.000 0.443 79 P HA 0.011 nan 4.420 nan 0.000 0.264 79 P C 0.243 177.534 177.300 -0.015 0.000 1.193 79 P CA 0.995 64.084 63.100 -0.018 0.000 0.763 79 P CB 0.914 32.605 31.700 -0.014 0.000 0.810 80 G N 1.970 110.760 108.800 -0.017 0.000 2.168 80 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.263 80 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.263 80 G C 0.463 175.356 174.900 -0.011 0.000 0.977 80 G CA 0.086 45.179 45.100 -0.013 0.000 0.659 80 G HN 0.850 nan 8.290 nan 0.000 0.533 81 A N -0.157 122.655 122.820 -0.013 0.000 2.322 81 A HA 0.753 5.073 4.320 -0.000 0.000 0.269 81 A C 0.661 178.239 177.584 -0.010 0.000 1.094 81 A CA 0.672 52.703 52.037 -0.009 0.000 0.807 81 A CB 0.722 19.718 19.000 -0.007 0.000 1.047 81 A HN 0.996 nan 8.150 nan 0.000 0.487 82 S N 0.989 116.685 115.700 -0.006 0.000 2.438 82 S HA 0.549 5.019 4.470 -0.000 0.000 0.293 82 S C -0.533 174.071 174.600 0.006 0.000 1.141 82 S CA -0.277 57.923 58.200 -0.000 0.000 1.080 82 S CB 0.172 63.367 63.200 -0.009 0.000 0.978 82 S HN 0.487 nan 8.310 nan 0.000 0.479 83 L N 2.518 123.752 121.223 0.017 0.000 2.341 83 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 83 L C 0.936 177.854 176.870 0.079 0.000 1.005 83 L CA -1.012 53.849 54.840 0.036 0.000 0.818 83 L CB 1.500 43.563 42.059 0.007 0.000 1.259 83 L HN 0.741 nan 8.230 nan 0.000 0.418 84 G N 1.676 110.532 108.800 0.094 0.000 2.414 84 G HA2 0.254 4.214 3.960 -0.000 0.000 0.236 84 G HA3 0.254 4.214 3.960 -0.000 0.000 0.236 84 G C -1.213 173.734 174.900 0.078 0.000 1.293 84 G CA 0.234 45.366 45.100 0.053 0.000 0.869 84 G HN 0.378 nan 8.290 nan 0.000 0.556 85 F N 2.204 121.960 119.950 -0.323 0.000 2.689 85 F HA 0.496 5.022 4.527 -0.001 0.000 0.332 85 F C -0.756 174.939 175.800 -0.175 0.000 1.209 85 F CA -1.231 56.665 58.000 -0.173 0.000 1.028 85 F CB 1.092 40.108 39.000 0.027 0.000 1.291 85 F HN 0.672 nan 8.300 nan 0.000 0.500 86 H N 5.192 124.245 119.070 -0.029 0.000 2.996 86 H HA 0.597 5.152 4.556 -0.001 0.000 0.368 86 H C -0.938 174.268 175.328 -0.204 0.000 1.185 86 H CA -1.109 54.809 56.048 -0.216 0.000 1.160 86 H CB 2.418 31.956 29.762 -0.374 0.000 1.820 86 H HN 0.419 nan 8.280 nan 0.000 0.547 87 I N 3.164 123.639 120.570 -0.159 0.000 2.352 87 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 87 I C 0.274 176.331 176.117 -0.099 0.000 1.036 87 I CA -0.116 61.017 61.300 -0.277 0.000 1.336 87 I CB 0.269 38.012 38.000 -0.428 0.000 1.407 87 I HN 0.480 nan 8.210 nan 0.000 0.497 88 H N 5.012 123.984 119.070 -0.162 0.000 2.508 88 H HA 0.147 4.703 4.556 -0.000 0.000 0.344 88 H C 0.513 175.809 175.328 -0.053 0.000 1.192 88 H CA -0.504 55.531 56.048 -0.021 0.000 1.290 88 H CB 1.748 31.530 29.762 0.033 0.000 1.571 88 H HN 0.652 nan 8.280 nan 0.000 0.555 89 E N 0.970 121.248 120.200 0.129 0.000 2.427 89 E HA -0.030 4.319 4.350 -0.000 0.000 0.196 89 E C 0.159 176.778 176.600 0.031 0.000 1.028 89 E CA 0.756 57.220 56.400 0.107 0.000 0.864 89 E CB 0.685 30.464 29.700 0.131 0.000 0.813 89 E HN 0.253 nan 8.360 nan 0.000 0.514 90 K N 0.250 120.668 120.400 0.029 0.000 2.482 90 K HA 0.324 4.644 4.320 -0.000 0.000 0.251 90 K C -0.649 175.949 176.600 -0.003 0.000 0.936 90 K CA -0.554 55.741 56.287 0.013 0.000 0.791 90 K CB 1.934 34.457 32.500 0.039 0.000 1.213 90 K HN 0.068 nan 8.250 nan 0.000 0.428 91 G N 1.805 110.595 108.800 -0.017 0.000 3.008 91 G HA2 0.129 4.089 3.960 -0.000 0.000 0.272 91 G HA3 0.129 4.089 3.960 -0.000 0.000 0.272 91 G C -0.571 174.339 174.900 0.018 0.000 0.764 91 G CA 0.059 45.154 45.100 -0.010 0.000 2.029 91 G HN 0.285 nan 8.290 nan 0.000 0.587 92 S N 0.199 115.914 115.700 0.026 0.000 2.720 92 S HA 0.367 4.836 4.470 -0.000 0.000 0.278 92 S C -0.646 174.001 174.600 0.079 0.000 1.172 92 S CA -0.605 57.627 58.200 0.052 0.000 1.019 92 S CB 0.725 63.958 63.200 0.055 0.000 1.049 92 S HN 0.318 nan 8.310 nan 0.000 0.483 93 c N 5.376 124.043 118.600 0.112 0.000 2.955 93 c HA 0.455 5.025 4.570 -0.000 0.000 0.262 93 c C -0.012 174.308 174.090 0.384 0.000 1.279 93 c CA -0.661 55.800 56.329 0.221 0.000 1.615 93 c CB -0.862 41.665 42.510 0.028 0.000 1.755 93 c HN 0.703 nan 8.230 nan 0.000 0.452 94 V N 3.617 123.716 119.914 0.307 0.000 2.408 94 V HA 0.266 4.385 4.120 -0.000 0.000 0.267 94 V C 0.748 176.799 176.094 -0.072 0.000 1.047 94 V CA -0.137 62.237 62.300 0.124 0.000 0.937 94 V CB 0.319 32.176 31.823 0.057 0.000 0.999 94 V HN 0.700 nan 8.190 nan 0.000 0.472 95 R N 6.184 126.594 120.500 -0.149 0.000 2.738 95 R HA 0.220 4.560 4.340 -0.000 0.000 0.268 95 R C -1.319 174.800 176.300 -0.303 0.000 1.062 95 R CA -1.052 54.791 56.100 -0.430 0.000 1.158 95 R CB 0.443 30.622 30.300 -0.202 0.000 1.046 95 R HN 0.528 nan 8.270 nan 0.000 0.493 96 P HA -0.020 nan 4.420 nan 0.000 0.257 96 P C -0.243 176.630 177.300 -0.711 0.000 1.241 96 P CA 0.763 63.569 63.100 -0.490 0.000 0.816 96 P CB 0.346 31.897 31.700 -0.248 0.000 1.150 97 D N -1.193 118.884 120.400 -0.539 0.000 2.355 97 D HA -0.065 4.575 4.640 -0.000 0.000 0.206 97 D C 0.254 176.427 176.300 -0.212 0.000 1.010 97 D CA -0.105 53.706 54.000 -0.316 0.000 0.875 97 D CB -0.538 40.179 40.800 -0.137 0.000 0.966 97 D HN -0.019 nan 8.370 nan 0.000 0.512 98 F N 1.254 121.184 119.950 -0.033 0.000 3.084 98 F HA -0.195 4.332 4.527 0.001 0.000 0.286 98 F C 1.012 176.788 175.800 -0.040 0.000 0.855 98 F CA 0.214 58.184 58.000 -0.050 0.000 1.091 98 F CB -2.619 36.325 39.000 -0.094 0.000 1.177 98 F HN 0.060 nan 8.300 nan 0.000 0.542 99 E N -0.163 120.095 120.200 0.096 0.000 2.347 99 E HA -0.116 4.233 4.350 -0.000 0.000 0.196 99 E C 2.070 178.724 176.600 0.090 0.000 1.008 99 E CA 0.978 57.431 56.400 0.089 0.000 0.852 99 E CB -0.150 29.583 29.700 0.055 0.000 0.783 99 E HN 0.597 nan 8.360 nan 0.000 0.505 100 S N 0.904 116.657 115.700 0.089 0.000 2.419 100 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 100 S C 2.185 176.836 174.600 0.083 0.000 1.016 100 S CA 0.731 58.979 58.200 0.080 0.000 0.974 100 S CB -0.188 63.064 63.200 0.087 0.000 0.786 100 S HN 0.294 nan 8.310 nan 0.000 0.492 101 A N 1.753 124.629 122.820 0.093 0.000 2.131 101 A HA 0.414 4.734 4.320 -0.000 0.000 0.220 101 A C 1.674 179.353 177.584 0.159 0.000 1.158 101 A CA 1.141 53.232 52.037 0.089 0.000 0.665 101 A CB -1.504 17.500 19.000 0.006 0.000 0.795 101 A HN 1.604 nan 8.150 nan 0.000 0.460 102 G N -2.414 106.490 108.800 0.172 0.000 2.584 102 G HA2 0.255 4.215 3.960 -0.000 0.000 0.229 102 G HA3 0.255 4.215 3.960 -0.000 0.000 0.229 102 G C 0.424 175.469 174.900 0.242 0.000 1.320 102 G CA -0.240 44.946 45.100 0.142 0.000 0.891 102 G HN 1.524 nan 8.290 nan 0.000 0.573 103 G N -2.144 106.735 108.800 0.132 0.000 2.601 103 G HA2 0.671 4.631 3.960 -0.000 0.000 0.317 103 G HA3 0.671 4.631 3.960 -0.000 0.000 0.317 103 G C -0.217 174.639 174.900 -0.073 0.000 1.246 103 G CA -0.250 44.865 45.100 0.024 0.000 1.012 103 G HN 0.879 nan 8.290 nan 0.000 0.494 104 H N -0.866 117.922 119.070 -0.469 0.000 2.897 104 H HA 0.027 4.583 4.556 -0.000 0.000 0.347 104 H C -0.340 174.792 175.328 -0.328 0.000 1.068 104 H CA -0.261 55.442 56.048 -0.576 0.000 1.426 104 H CB 1.187 30.579 29.762 -0.616 0.000 1.410 104 H HN 0.325 nan 8.280 nan 0.000 0.597 105 F N 3.309 123.134 119.950 -0.209 0.000 2.541 105 F HA -0.030 4.497 4.527 -0.000 0.000 0.378 105 F C 0.320 176.040 175.800 -0.133 0.000 1.068 105 F CA -0.141 57.770 58.000 -0.149 0.000 1.199 105 F CB 0.217 39.136 39.000 -0.134 0.000 1.091 105 F HN 0.498 nan 8.300 nan 0.000 0.555 106 N N 7.980 126.359 118.700 -0.534 0.000 2.651 106 N HA 0.252 4.992 4.740 -0.000 0.000 0.277 106 N C -2.003 173.255 175.510 -0.420 0.000 1.787 106 N CA -1.488 51.304 53.050 -0.430 0.000 0.818 106 N CB 0.390 38.683 38.487 -0.323 0.000 1.316 106 N HN 0.286 nan 8.380 nan 0.000 0.503 107 P HA -0.077 nan 4.420 nan 0.000 0.218 107 P C 0.859 178.021 177.300 -0.229 0.000 1.149 107 P CA 0.600 63.456 63.100 -0.408 0.000 0.817 107 P CB 0.570 31.984 31.700 -0.477 0.000 0.785 108 L N -0.931 120.159 121.223 -0.221 0.000 2.591 108 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 108 L C 0.515 177.324 176.870 -0.101 0.000 1.133 108 L CA 0.112 54.868 54.840 -0.139 0.000 0.880 108 L CB -2.054 39.922 42.059 -0.139 0.000 1.033 108 L HN 0.026 nan 8.230 nan 0.000 0.450 109 N N 0.591 119.233 118.700 -0.097 0.000 2.714 109 N HA -0.243 4.497 4.740 -0.000 0.000 0.253 109 N C -0.176 175.318 175.510 -0.027 0.000 1.024 109 N CA 0.648 53.665 53.050 -0.055 0.000 0.726 109 N CB -0.507 37.949 38.487 -0.052 0.000 0.908 109 N HN 0.401 nan 8.380 nan 0.000 0.542 110 K N 0.071 120.471 120.400 0.000 0.000 2.177 110 K HA 0.382 4.702 4.320 -0.000 0.000 0.238 110 K C 0.339 176.951 176.600 0.021 0.000 1.015 110 K CA -0.824 55.451 56.287 -0.019 0.000 0.922 110 K CB 1.086 33.531 32.500 -0.092 0.000 1.127 110 K HN 0.218 nan 8.250 nan 0.000 0.469 111 E N 0.537 120.684 120.200 -0.088 0.000 2.351 111 E HA 0.033 4.383 4.350 -0.000 0.000 0.255 111 E C -0.607 175.684 176.600 -0.515 0.000 1.188 111 E CA -0.406 55.913 56.400 -0.134 0.000 0.940 111 E CB 0.496 30.147 29.700 -0.081 0.000 1.094 111 E HN 0.371 nan 8.360 nan 0.000 0.474 112 H N -0.523 118.208 119.070 -0.566 0.000 2.652 112 H HA 0.394 4.950 4.556 -0.000 0.000 0.349 112 H C -0.175 174.956 175.328 -0.329 0.000 1.099 112 H CA 1.222 56.867 56.048 -0.671 0.000 1.417 112 H CB 0.532 30.125 29.762 -0.283 0.000 1.457 112 H HN 0.578 nan 8.280 nan 0.000 0.568 113 G N 3.575 111.727 108.800 -1.079 0.000 3.226 113 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.685 113 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.685 113 G C 0.180 174.799 174.900 -0.467 0.000 1.207 113 G CA -0.254 44.330 45.100 -0.860 0.000 0.877 113 G HN 0.616 nan 8.290 nan 0.000 0.585 114 F N 0.712 120.401 119.950 -0.435 0.000 2.250 114 F HA -0.093 4.434 4.527 -0.000 0.000 0.301 114 F C 2.249 177.940 175.800 -0.181 0.000 1.077 114 F CA 1.287 59.009 58.000 -0.463 0.000 1.348 114 F CB 0.110 38.722 39.000 -0.647 0.000 1.040 114 F HN 0.418 nan 8.300 nan 0.000 0.509 115 N N -0.486 118.259 118.700 0.074 0.000 2.236 115 N HA -0.025 4.714 4.740 -0.000 0.000 0.196 115 N C -0.218 175.321 175.510 0.048 0.000 1.114 115 N CA 0.144 53.247 53.050 0.087 0.000 0.859 115 N CB -0.291 38.280 38.487 0.140 0.000 0.982 115 N HN 0.056 nan 8.380 nan 0.000 0.493 116 N N 2.071 120.778 118.700 0.011 0.000 2.414 116 N HA 0.177 4.917 4.740 -0.000 0.000 0.256 116 N C -1.758 173.753 175.510 0.002 0.000 1.029 116 N CA -1.812 51.235 53.050 -0.005 0.000 0.948 116 N CB 1.608 40.065 38.487 -0.049 0.000 1.102 116 N HN -0.075 nan 8.380 nan 0.000 0.496 117 P HA -0.073 nan 4.420 nan 0.000 0.222 117 P C 1.101 178.396 177.300 -0.009 0.000 1.147 117 P CA 1.045 64.148 63.100 0.006 0.000 0.790 117 P CB 0.252 31.955 31.700 0.005 0.000 0.780 118 M N -1.122 118.465 119.600 -0.022 0.000 2.618 118 M HA 0.172 4.652 4.480 -0.000 0.000 0.240 118 M C 1.249 177.509 176.300 -0.066 0.000 1.123 118 M CA 0.114 55.391 55.300 -0.038 0.000 1.060 118 M CB -1.074 31.506 32.600 -0.033 0.000 1.535 118 M HN -0.179 nan 8.290 nan 0.000 0.507 119 G N 0.569 109.329 108.800 -0.067 0.000 2.621 119 G HA2 0.342 4.302 3.960 -0.000 0.000 0.271 119 G HA3 0.342 4.302 3.960 -0.000 0.000 0.271 119 G C -0.316 174.516 174.900 -0.113 0.000 1.236 119 G CA -0.358 44.682 45.100 -0.100 0.000 0.958 119 G HN 0.559 nan 8.290 nan 0.000 0.512 120 H N -2.409 116.572 119.070 -0.148 0.000 2.949 120 H HA 0.367 4.923 4.556 -0.000 0.000 0.356 120 H C -0.965 174.243 175.328 -0.200 0.000 1.212 120 H CA -0.764 55.105 56.048 -0.298 0.000 1.136 120 H CB 0.587 30.147 29.762 -0.336 0.000 1.869 120 H HN 0.607 nan 8.280 nan 0.000 0.556 121 H N -0.091 118.973 119.070 -0.011 0.000 2.897 121 H HA 0.193 4.749 4.556 -0.000 0.000 0.347 121 H C 1.104 176.435 175.328 0.005 0.000 1.068 121 H CA 0.078 56.101 56.048 -0.042 0.000 1.426 121 H CB 1.123 30.899 29.762 0.024 0.000 1.410 121 H HN 0.780 nan 8.280 nan 0.000 0.597 122 A N 3.270 126.112 122.820 0.036 0.000 1.986 122 A HA -0.167 4.152 4.320 -0.000 0.000 0.220 122 A C 2.425 180.123 177.584 0.190 0.000 1.171 122 A CA 1.712 53.772 52.037 0.037 0.000 0.640 122 A CB -0.850 18.041 19.000 -0.183 0.000 0.811 122 A HN 0.888 nan 8.150 nan 0.000 0.451 123 G N -0.840 108.071 108.800 0.185 0.000 2.920 123 G HA2 0.170 4.130 3.960 -0.000 0.000 0.208 123 G HA3 0.170 4.130 3.960 -0.000 0.000 0.208 123 G C -0.347 174.581 174.900 0.046 0.000 1.159 123 G CA 0.031 45.219 45.100 0.147 0.000 0.784 123 G HN 0.365 nan 8.290 nan 0.000 0.535 124 D N 0.694 121.143 120.400 0.082 0.000 2.348 124 D HA 0.431 5.071 4.640 -0.000 0.000 0.253 124 D C 0.282 176.629 176.300 0.077 0.000 1.161 124 D CA 0.283 54.258 54.000 -0.041 0.000 0.876 124 D CB 1.777 42.312 40.800 -0.442 0.000 1.160 124 D HN 0.049 nan 8.370 nan 0.000 0.459 125 L N 3.099 124.418 121.223 0.161 0.000 2.301 125 L HA 0.500 4.839 4.340 -0.000 0.000 0.264 125 L C -2.309 174.842 176.870 0.468 0.000 1.016 125 L CA -2.238 52.779 54.840 0.295 0.000 0.821 125 L CB 2.020 44.102 42.059 0.039 0.000 1.346 125 L HN 0.070 nan 8.230 nan 0.000 0.429 126 P HA 0.115 nan 4.420 nan 0.000 0.274 126 P C -1.145 176.460 177.300 0.508 0.000 1.231 126 P CA -0.412 62.987 63.100 0.498 0.000 0.790 126 P CB 0.276 32.134 31.700 0.263 0.000 0.951 127 N N 0.412 119.430 118.700 0.529 0.000 2.353 127 N HA 0.010 4.750 4.740 -0.000 0.000 0.248 127 N C -0.295 175.331 175.510 0.193 0.000 1.240 127 N CA -0.135 53.096 53.050 0.301 0.000 0.862 127 N CB -0.101 38.486 38.487 0.168 0.000 1.086 127 N HN 0.325 nan 8.380 nan 0.000 0.453 128 L N 2.079 123.348 121.223 0.077 0.000 2.331 128 L HA 0.149 4.489 4.340 -0.000 0.000 0.278 128 L C 0.251 177.107 176.870 -0.024 0.000 1.106 128 L CA -0.135 54.678 54.840 -0.046 0.000 0.824 128 L CB 0.532 42.458 42.059 -0.222 0.000 1.142 128 L HN 0.438 nan 8.230 nan 0.000 0.443 129 E N 3.872 124.059 120.200 -0.022 0.000 2.073 129 E HA 0.260 4.610 4.350 -0.000 0.000 0.269 129 E C -0.661 175.918 176.600 -0.036 0.000 0.917 129 E CA -0.475 55.916 56.400 -0.014 0.000 0.757 129 E CB 1.748 31.450 29.700 0.004 0.000 1.111 129 E HN 0.195 nan 8.360 nan 0.000 0.410 130 V N 2.148 122.038 119.914 -0.040 0.000 2.583 130 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 130 V C 1.218 177.291 176.094 -0.035 0.000 1.051 130 V CA -0.405 61.866 62.300 -0.049 0.000 1.010 130 V CB 1.272 33.065 31.823 -0.049 0.000 0.988 130 V HN 0.682 nan 8.190 nan 0.000 0.478 131 G N 2.452 111.229 108.800 -0.038 0.000 2.616 131 G HA2 0.424 4.384 3.960 -0.000 0.000 0.268 131 G HA3 0.424 4.384 3.960 -0.000 0.000 0.268 131 G C 1.020 175.906 174.900 -0.024 0.000 1.213 131 G CA 0.006 45.090 45.100 -0.028 0.000 0.926 131 G HN 1.028 nan 8.290 nan 0.000 0.523 132 A N -0.721 122.088 122.820 -0.018 0.000 2.067 132 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 132 A C 1.961 179.535 177.584 -0.016 0.000 1.158 132 A CA 1.813 53.841 52.037 -0.015 0.000 0.661 132 A CB -0.392 18.602 19.000 -0.011 0.000 0.801 132 A HN 0.574 nan 8.150 nan 0.000 0.452 133 D N -0.470 119.919 120.400 -0.019 0.000 2.172 133 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 133 D C 1.651 177.936 176.300 -0.025 0.000 0.999 133 D CA 2.043 56.030 54.000 -0.021 0.000 0.856 133 D CB -0.323 40.462 40.800 -0.026 0.000 0.934 133 D HN 0.671 nan 8.370 nan 0.000 0.453 134 G N -0.429 108.354 108.800 -0.029 0.000 2.157 134 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 134 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 134 G C 0.226 175.096 174.900 -0.050 0.000 0.979 134 G CA 0.411 45.490 45.100 -0.034 0.000 0.650 134 G HN 0.383 nan 8.290 nan 0.000 0.529 135 K N -0.334 120.033 120.400 -0.055 0.000 2.203 135 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 135 K C -0.832 175.715 176.600 -0.089 0.000 0.944 135 K CA -0.799 55.443 56.287 -0.074 0.000 0.829 135 K CB 3.141 35.604 32.500 -0.062 0.000 1.125 135 K HN 0.390 nan 8.250 nan 0.000 0.430 136 V N 1.391 121.229 119.914 -0.126 0.000 2.656 136 V HA 0.424 4.544 4.120 -0.000 0.000 0.307 136 V C -1.806 174.190 176.094 -0.163 0.000 1.051 136 V CA -0.383 61.834 62.300 -0.140 0.000 0.893 136 V CB 1.817 33.532 31.823 -0.179 0.000 0.999 136 V HN 0.845 nan 8.190 nan 0.000 0.426 137 D N 4.725 125.053 120.400 -0.120 0.000 2.328 137 D HA 0.511 5.151 4.640 -0.000 0.000 0.243 137 D C -1.019 175.256 176.300 -0.042 0.000 1.324 137 D CA 0.157 54.094 54.000 -0.106 0.000 0.966 137 D CB 1.499 42.258 40.800 -0.068 0.000 1.324 137 D HN 0.866 nan 8.370 nan 0.000 0.549 138 V N -0.212 119.687 119.914 -0.025 0.000 3.188 138 V HA 0.735 4.854 4.120 -0.000 0.000 0.305 138 V C -1.117 175.012 176.094 0.058 0.000 1.232 138 V CA -0.956 61.346 62.300 0.004 0.000 1.043 138 V CB 2.029 33.844 31.823 -0.013 0.000 1.068 138 V HN 0.158 nan 8.190 nan 0.000 0.439 139 I N 3.591 124.186 120.570 0.041 0.000 2.418 139 I HA 0.679 4.849 4.170 -0.000 0.000 0.287 139 I C -0.051 176.131 176.117 0.109 0.000 1.008 139 I CA -0.365 60.984 61.300 0.083 0.000 1.104 139 I CB 1.755 39.778 38.000 0.038 0.000 1.264 139 I HN 0.941 nan 8.210 nan 0.000 0.438 140 M N 4.385 124.077 119.600 0.155 0.000 2.598 140 M HA 0.577 5.057 4.480 -0.000 0.000 0.317 140 M C -1.131 175.264 176.300 0.158 0.000 1.179 140 M CA -0.494 54.896 55.300 0.151 0.000 0.936 140 M CB 2.072 34.787 32.600 0.192 0.000 1.713 140 M HN 0.517 nan 8.290 nan 0.000 0.460 141 N N 1.714 120.483 118.700 0.116 0.000 2.479 141 N HA 0.533 5.273 4.740 -0.000 0.000 0.285 141 N C -1.512 174.063 175.510 0.108 0.000 1.075 141 N CA -0.131 52.980 53.050 0.102 0.000 0.967 141 N CB 1.629 40.153 38.487 0.062 0.000 1.137 141 N HN 0.872 nan 8.380 nan 0.000 0.472 142 A N 4.831 127.721 122.820 0.118 0.000 2.786 142 A HA 0.372 4.691 4.320 -0.000 0.000 0.346 142 A C -1.745 175.905 177.584 0.110 0.000 1.265 142 A CA -1.304 50.810 52.037 0.129 0.000 0.858 142 A CB 0.782 19.871 19.000 0.148 0.000 1.118 142 A HN 0.618 nan 8.150 nan 0.000 0.482 143 P HA -0.059 nan 4.420 nan 0.000 0.226 143 P C -0.254 177.095 177.300 0.081 0.000 1.153 143 P CA 1.121 64.266 63.100 0.075 0.000 0.777 143 P CB 0.246 31.981 31.700 0.058 0.000 0.794 144 D N 0.279 120.751 120.400 0.119 0.000 3.058 144 D HA 0.146 4.786 4.640 -0.000 0.000 0.272 144 D C 0.588 176.979 176.300 0.152 0.000 1.350 144 D CA 0.240 54.302 54.000 0.104 0.000 0.863 144 D CB 0.031 40.875 40.800 0.074 0.000 1.064 144 D HN 0.229 nan 8.370 nan 0.000 0.488 145 T N -3.640 110.993 114.554 0.132 0.000 2.841 145 T HA 0.760 5.110 4.350 -0.000 0.000 0.296 145 T C -0.470 174.279 174.700 0.082 0.000 1.166 145 T CA -0.865 61.321 62.100 0.144 0.000 1.007 145 T CB 2.689 71.625 68.868 0.115 0.000 1.253 145 T HN -0.110 nan 8.240 nan 0.000 0.511 146 S N -0.758 114.974 115.700 0.054 0.000 2.588 146 S HA 0.579 5.049 4.470 -0.000 0.000 0.269 146 S C -0.697 173.887 174.600 -0.026 0.000 1.157 146 S CA -0.869 57.343 58.200 0.021 0.000 0.824 146 S CB 1.268 64.490 63.200 0.037 0.000 1.126 146 S HN 0.766 nan 8.310 nan 0.000 0.464 147 L N 1.460 122.658 121.223 -0.041 0.000 2.766 147 L HA 0.372 4.711 4.340 -0.000 0.000 0.242 147 L C 0.164 177.009 176.870 -0.042 0.000 1.136 147 L CA -0.005 54.785 54.840 -0.083 0.000 0.933 147 L CB 0.163 42.142 42.059 -0.132 0.000 1.241 147 L HN 0.425 nan 8.230 nan 0.000 0.522 148 K N 1.086 121.478 120.400 -0.013 0.000 2.339 148 K HA 0.103 4.423 4.320 -0.000 0.000 0.286 148 K C 0.735 177.339 176.600 0.007 0.000 1.050 148 K CA -0.242 56.047 56.287 0.002 0.000 0.956 148 K CB 1.487 33.993 32.500 0.009 0.000 0.990 148 K HN -0.018 nan 8.250 nan 0.000 0.475 149 K N 1.671 122.076 120.400 0.009 0.000 2.160 149 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 149 K C 1.838 178.447 176.600 0.016 0.000 1.047 149 K CA 1.639 57.932 56.287 0.012 0.000 0.930 149 K CB -0.104 32.404 32.500 0.013 0.000 0.720 149 K HN 0.881 nan 8.250 nan 0.000 0.450 150 G N 0.386 109.195 108.800 0.015 0.000 2.534 150 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 150 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 150 G C 0.548 175.460 174.900 0.020 0.000 1.128 150 G CA 0.046 45.155 45.100 0.016 0.000 0.784 150 G HN 0.202 nan 8.290 nan 0.000 0.542 151 S N -0.545 115.171 115.700 0.026 0.000 2.565 151 S HA 0.281 4.751 4.470 -0.000 0.000 0.274 151 S C 1.395 176.027 174.600 0.053 0.000 1.309 151 S CA -0.509 57.713 58.200 0.035 0.000 1.043 151 S CB 1.214 64.438 63.200 0.040 0.000 0.939 151 S HN 0.294 nan 8.310 nan 0.000 0.504 152 K N 3.149 123.576 120.400 0.044 0.000 2.211 152 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 152 K C 0.974 177.638 176.600 0.108 0.000 1.050 152 K CA 1.095 57.409 56.287 0.044 0.000 0.945 152 K CB -0.190 32.310 32.500 -0.001 0.000 0.732 152 K HN 0.606 nan 8.250 nan 0.000 0.451 153 L N 1.074 122.378 121.223 0.135 0.000 2.653 153 L HA 0.094 4.434 4.340 -0.000 0.000 0.231 153 L C 0.256 177.324 176.870 0.330 0.000 1.153 153 L CA -0.557 54.438 54.840 0.258 0.000 0.933 153 L CB -0.459 41.690 42.059 0.150 0.000 1.175 153 L HN 0.056 nan 8.230 nan 0.000 0.473 154 N N 1.885 120.716 118.700 0.219 0.000 2.431 154 N HA 0.020 4.760 4.740 -0.000 0.000 0.265 154 N C 0.997 176.417 175.510 -0.150 0.000 1.184 154 N CA 0.098 53.176 53.050 0.046 0.000 0.943 154 N CB 0.704 39.209 38.487 0.029 0.000 1.080 154 N HN 0.329 nan 8.380 nan 0.000 0.477 155 I N 0.933 121.325 120.570 -0.297 0.000 3.783 155 I HA 0.194 4.363 4.170 -0.000 0.000 0.310 155 I C 0.611 176.539 176.117 -0.316 0.000 1.274 155 I CA 0.203 61.174 61.300 -0.548 0.000 1.294 155 I CB 0.197 37.860 38.000 -0.562 0.000 1.051 155 I HN 0.365 nan 8.210 nan 0.000 0.435 156 L N 3.843 124.948 121.223 -0.197 0.000 3.035 156 L HA 0.246 4.586 4.340 -0.000 0.000 0.232 156 L C -0.248 176.574 176.870 -0.079 0.000 1.341 156 L CA -0.010 54.750 54.840 -0.132 0.000 1.177 156 L CB -0.868 41.099 42.059 -0.154 0.000 1.555 156 L HN 0.426 nan 8.230 nan 0.000 0.473 157 D N -1.381 118.969 120.400 -0.085 0.000 2.507 157 D HA -0.054 4.586 4.640 -0.000 0.000 0.280 157 D C 0.878 177.166 176.300 -0.020 0.000 1.219 157 D CA -0.421 53.557 54.000 -0.037 0.000 1.085 157 D CB 0.637 41.426 40.800 -0.018 0.000 1.134 157 D HN 0.055 nan 8.370 nan 0.000 0.583 158 E N -0.715 119.484 120.200 -0.002 0.000 2.110 158 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 158 E C 1.203 177.805 176.600 0.003 0.000 0.988 158 E CA 1.485 57.889 56.400 0.005 0.000 0.804 158 E CB -0.094 29.613 29.700 0.012 0.000 0.745 158 E HN 0.373 nan 8.360 nan 0.000 0.458 159 D N -0.541 119.858 120.400 -0.002 0.000 2.194 159 D HA 0.063 4.703 4.640 -0.000 0.000 0.204 159 D C 0.969 177.258 176.300 -0.018 0.000 0.964 159 D CA 1.171 55.170 54.000 -0.002 0.000 0.846 159 D CB -0.097 40.706 40.800 0.004 0.000 0.962 159 D HN 0.319 nan 8.370 nan 0.000 0.490 160 G N -0.280 108.494 108.800 -0.042 0.000 2.697 160 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.240 160 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.240 160 G C -0.322 174.498 174.900 -0.133 0.000 1.346 160 G CA 0.058 45.114 45.100 -0.073 0.000 0.887 160 G HN 0.325 nan 8.290 nan 0.000 0.569 161 S N -1.226 114.374 115.700 -0.168 0.000 2.651 161 S HA 0.902 5.372 4.470 -0.000 0.000 0.279 161 S C -0.027 174.450 174.600 -0.205 0.000 1.148 161 S CA 0.205 58.253 58.200 -0.254 0.000 0.837 161 S CB 1.956 64.867 63.200 -0.482 0.000 1.138 161 S HN 2.165 nan 8.310 nan 0.000 0.478 162 A N 0.998 123.688 122.820 -0.217 0.000 2.371 162 A HA 0.821 5.141 4.320 -0.000 0.000 0.311 162 A C -1.435 176.004 177.584 -0.242 0.000 1.068 162 A CA -0.554 51.396 52.037 -0.144 0.000 0.744 162 A CB 0.380 19.330 19.000 -0.083 0.000 1.239 162 A HN 0.568 nan 8.150 nan 0.000 0.435 163 F N 1.950 121.882 119.950 -0.031 0.000 2.411 163 F HA 0.545 5.072 4.527 -0.001 0.000 0.350 163 F C 0.330 176.136 175.800 0.010 0.000 1.114 163 F CA 0.023 58.034 58.000 0.017 0.000 1.135 163 F CB 1.130 40.192 39.000 0.103 0.000 1.120 163 F HN 0.303 nan 8.300 nan 0.000 0.495 164 I N 5.105 125.790 120.570 0.192 0.000 2.498 164 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 164 I C -0.595 175.629 176.117 0.178 0.000 1.032 164 I CA -0.677 60.620 61.300 -0.005 0.000 1.073 164 I CB 2.044 39.846 38.000 -0.330 0.000 1.251 164 I HN 0.403 nan 8.210 nan 0.000 0.426 165 I N 4.954 125.543 120.570 0.033 0.000 2.392 165 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 165 I C 0.059 176.131 176.117 -0.075 0.000 0.985 165 I CA -0.587 60.743 61.300 0.051 0.000 1.221 165 I CB 1.148 39.112 38.000 -0.060 0.000 1.366 165 I HN 0.493 nan 8.210 nan 0.000 0.467 166 H N 3.485 122.574 119.070 0.033 0.000 2.630 166 H HA 0.176 4.732 4.556 -0.000 0.000 0.343 166 H C 0.346 175.699 175.328 0.041 0.000 1.232 166 H CA -0.479 55.604 56.048 0.057 0.000 1.294 166 H CB 1.896 31.705 29.762 0.079 0.000 1.746 166 H HN 0.692 nan 8.280 nan 0.000 0.593 167 E N 0.374 120.690 120.200 0.193 0.000 2.285 167 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 167 E C 0.256 176.906 176.600 0.083 0.000 0.997 167 E CA 0.702 57.165 56.400 0.105 0.000 0.845 167 E CB 0.867 30.622 29.700 0.092 0.000 0.782 167 E HN 0.435 nan 8.360 nan 0.000 0.491 168 Q N -0.442 119.418 119.800 0.099 0.000 2.553 168 Q HA 0.597 4.937 4.340 -0.000 0.000 0.293 168 Q C -1.568 174.460 176.000 0.048 0.000 1.038 168 Q CA -0.687 55.150 55.803 0.057 0.000 0.777 168 Q CB 2.148 30.917 28.738 0.053 0.000 1.487 168 Q HN 0.222 nan 8.270 nan 0.000 0.426 169 A N 1.283 124.110 122.820 0.011 0.000 2.445 169 A HA 0.134 4.454 4.320 -0.000 0.000 0.242 169 A C -0.439 177.132 177.584 -0.023 0.000 1.075 169 A CA 0.043 52.069 52.037 -0.019 0.000 0.777 169 A CB 0.232 19.192 19.000 -0.066 0.000 1.013 169 A HN 0.642 nan 8.150 nan 0.000 0.493 170 D N 0.866 121.254 120.400 -0.020 0.000 2.312 170 D HA 0.141 4.781 4.640 -0.000 0.000 0.252 170 D C 0.222 176.415 176.300 -0.178 0.000 1.150 170 D CA -0.156 53.869 54.000 0.043 0.000 0.870 170 D CB 1.038 42.016 40.800 0.296 0.000 1.153 170 D HN 0.528 nan 8.370 nan 0.000 0.457 171 D N 2.945 123.316 120.400 -0.049 0.000 2.340 171 D HA -0.115 4.524 4.640 -0.000 0.000 0.220 171 D C 0.382 176.703 176.300 0.034 0.000 1.039 171 D CA 0.015 53.961 54.000 -0.090 0.000 0.866 171 D CB -0.716 40.078 40.800 -0.010 0.000 0.913 171 D HN 0.657 nan 8.370 nan 0.000 0.523 172 Y N -1.534 118.832 120.300 0.109 0.000 4.490 172 Y HA -0.295 4.255 4.550 -0.000 0.000 0.233 172 Y C 0.774 176.644 175.900 -0.050 0.000 1.101 172 Y CA 0.230 58.322 58.100 -0.013 0.000 2.010 172 Y CB -1.504 36.993 38.460 0.061 0.000 1.622 172 Y HN 0.261 nan 8.280 nan 0.000 0.675 173 L N -1.637 119.693 121.223 0.179 0.000 2.406 173 L HA 0.275 4.615 4.340 -0.000 0.000 0.228 173 L C 0.726 177.665 176.870 0.115 0.000 1.081 173 L CA 1.016 55.919 54.840 0.105 0.000 1.089 173 L CB 0.661 42.772 42.059 0.087 0.000 2.191 173 L HN -0.034 nan 8.230 nan 0.000 0.520 174 T N 2.411 117.047 114.554 0.137 0.000 2.851 174 T HA 0.245 4.594 4.350 -0.000 0.000 0.298 174 T C -0.020 174.720 174.700 0.066 0.000 0.977 174 T CA -0.264 61.880 62.100 0.073 0.000 1.126 174 T CB 0.256 69.144 68.868 0.034 0.000 0.916 174 T HN 0.160 nan 8.240 nan 0.000 0.529 175 N N 3.873 122.587 118.700 0.023 0.000 2.503 175 N HA 0.172 4.912 4.740 -0.000 0.000 0.267 175 N C -1.478 173.989 175.510 -0.072 0.000 1.214 175 N CA -1.170 51.871 53.050 -0.015 0.000 0.959 175 N CB 1.242 39.726 38.487 -0.004 0.000 1.142 175 N HN 0.445 nan 8.380 nan 0.000 0.455 176 P HA 0.138 nan 4.420 nan 0.000 0.267 176 P C -0.042 176.961 177.300 -0.495 0.000 1.289 176 P CA 0.252 63.245 63.100 -0.178 0.000 0.866 176 P CB 0.372 31.970 31.700 -0.171 0.000 1.309 177 S N -2.144 113.223 115.700 -0.555 0.000 2.937 177 S HA 0.476 4.946 4.470 -0.000 0.000 0.252 177 S C 1.257 175.488 174.600 -0.615 0.000 1.022 177 S CA 0.128 57.885 58.200 -0.738 0.000 1.079 177 S CB -0.340 62.671 63.200 -0.314 0.000 1.035 177 S HN 0.218 nan 8.310 nan 0.000 0.594 178 G N 2.577 111.090 108.800 -0.478 0.000 2.179 178 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 178 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 178 G C 0.315 175.206 174.900 -0.016 0.000 1.010 178 G CA 0.089 45.171 45.100 -0.031 0.000 0.736 178 G HN 0.661 nan 8.290 nan 0.000 0.513 179 N N -1.413 117.253 118.700 -0.056 0.000 2.735 179 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 179 N C 1.274 176.778 175.510 -0.010 0.000 1.083 179 N CA 1.207 54.245 53.050 -0.022 0.000 0.703 179 N CB -1.159 37.326 38.487 -0.004 0.000 1.005 179 N HN 0.624 nan 8.380 nan 0.000 0.550 180 S N -0.699 114.978 115.700 -0.039 0.000 2.515 180 S HA 0.199 4.669 4.470 -0.000 0.000 0.231 180 S C 1.393 176.037 174.600 0.072 0.000 0.987 180 S CA 0.800 58.976 58.200 -0.041 0.000 0.936 180 S CB 0.154 63.185 63.200 -0.283 0.000 0.766 180 S HN 0.983 nan 8.310 nan 0.000 0.528 181 G N 1.486 110.342 108.800 0.093 0.000 2.598 181 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.244 181 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.244 181 G C 0.032 175.109 174.900 0.294 0.000 1.302 181 G CA -0.654 44.538 45.100 0.153 0.000 0.903 181 G HN 0.937 nan 8.290 nan 0.000 0.575 182 A N -0.092 122.851 122.820 0.205 0.000 2.507 182 A HA 0.510 4.830 4.320 -0.000 0.000 0.235 182 A C 1.039 178.723 177.584 0.167 0.000 1.070 182 A CA 1.079 53.222 52.037 0.177 0.000 0.768 182 A CB 0.069 19.126 19.000 0.095 0.000 1.011 182 A HN 0.835 nan 8.150 nan 0.000 0.502 183 R N 1.082 121.620 120.500 0.062 0.000 2.248 183 R HA 0.322 4.662 4.340 -0.000 0.000 0.328 183 R C 0.629 176.995 176.300 0.110 0.000 1.067 183 R CA 0.187 56.230 56.100 -0.096 0.000 0.924 183 R CB 0.286 30.593 30.300 0.012 0.000 1.013 183 R HN 0.786 nan 8.270 nan 0.000 0.454 184 I N -1.130 119.462 120.570 0.037 0.000 4.187 184 I HA 0.247 4.416 4.170 -0.000 0.000 0.326 184 I C -0.261 175.940 176.117 0.140 0.000 1.302 184 I CA -0.154 61.221 61.300 0.125 0.000 1.196 184 I CB 0.978 39.015 38.000 0.061 0.000 1.095 184 I HN 0.082 nan 8.210 nan 0.000 0.411 185 V N 1.315 121.202 119.914 -0.044 0.000 2.777 185 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 185 V C -1.218 174.612 176.094 -0.441 0.000 1.112 185 V CA -0.713 61.488 62.300 -0.164 0.000 0.917 185 V CB 1.969 33.727 31.823 -0.109 0.000 1.018 185 V HN 0.378 nan 8.190 nan 0.000 0.426 186 c N 3.345 121.537 118.600 -0.680 0.000 2.609 186 c HA 0.968 5.538 4.570 -0.000 0.000 0.313 186 c C 0.265 174.157 174.090 -0.330 0.000 1.175 186 c CA 0.186 56.070 56.329 -0.742 0.000 1.434 186 c CB 0.808 42.355 42.510 -1.605 0.000 2.005 186 c HN 1.229 nan 8.230 nan 0.000 0.471 187 G N 3.071 111.802 108.800 -0.116 0.000 2.719 187 G HA2 0.751 4.711 3.960 -0.000 0.000 0.298 187 G HA3 0.751 4.711 3.960 -0.000 0.000 0.298 187 G C -1.098 173.856 174.900 0.091 0.000 1.433 187 G CA -0.002 45.099 45.100 0.002 0.000 1.034 187 G HN 1.381 nan 8.290 nan 0.000 0.517 188 A N 1.650 124.512 122.820 0.069 0.000 2.292 188 A HA 0.688 5.008 4.320 -0.000 0.000 0.319 188 A C -0.611 177.041 177.584 0.113 0.000 1.206 188 A CA -0.582 51.499 52.037 0.074 0.000 0.835 188 A CB 1.330 20.355 19.000 0.042 0.000 1.164 188 A HN 1.098 nan 8.150 nan 0.000 0.505 189 L N 4.255 125.546 121.223 0.112 0.000 2.255 189 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 189 L C -0.577 176.324 176.870 0.051 0.000 1.046 189 L CA -0.022 54.888 54.840 0.115 0.000 0.816 189 L CB 0.212 42.353 42.059 0.137 0.000 1.197 189 L HN 0.636 nan 8.230 nan 0.000 0.427 190 L N 5.216 126.479 121.223 0.066 0.000 2.439 190 L HA 0.891 5.231 4.340 -0.000 0.000 0.261 190 L C 0.849 177.741 176.870 0.037 0.000 1.153 190 L CA -0.041 54.825 54.840 0.044 0.000 0.808 190 L CB 0.876 42.966 42.059 0.051 0.000 1.126 190 L HN 0.837 nan 8.230 nan 0.000 0.460 191 G N 0.000 108.812 108.800 0.021 0.000 5.446 191 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 191 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 191 G CA 0.000 45.115 45.100 0.026 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925