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 1nl2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANKGFLXXVR KGNLXRXcLX XPcSRXXAFX ALXSLSATDA FWAKYTAcES DATA SEQUENCE ARNPREKLNE cLEGNcAEGV GMNYRGNVSV TRSGIEcQLW RSRYPHKPEI DATA SEQUENCE NSTTHPGADL RENFcRNPDG SITGPWcYTT SPTLRREEcS VPVcGQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.083 52.037 0.076 0.000 0.836 1 A CB 0.000 19.041 19.000 0.068 0.000 0.831 2 N N 1.994 120.716 118.700 0.037 0.000 2.558 2 N HA 0.177 4.917 4.740 -0.000 0.000 0.242 2 N C 0.545 176.052 175.510 -0.005 0.000 0.979 2 N CA -0.525 52.537 53.050 0.019 0.000 0.931 2 N CB 1.849 40.345 38.487 0.015 0.000 1.122 2 N HN 0.759 nan 8.380 nan 0.000 0.508 3 K N 1.402 121.799 120.400 -0.005 0.000 2.589 3 K HA 0.006 4.326 4.320 -0.000 0.000 0.192 3 K C 0.892 177.411 176.600 -0.136 0.000 1.029 3 K CA 1.033 57.295 56.287 -0.042 0.000 1.031 3 K CB -0.244 32.254 32.500 -0.003 0.000 0.821 3 K HN 0.605 nan 8.250 nan 0.000 0.502 4 G N 0.796 109.532 108.800 -0.107 0.000 3.400 4 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.209 4 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.209 4 G C 0.736 175.581 174.900 -0.091 0.000 1.411 4 G CA 0.098 45.091 45.100 -0.178 0.000 0.917 4 G HN 0.294 nan 8.290 nan 0.000 0.570 5 F N 1.310 121.266 119.950 0.010 0.000 2.001 5 F HA 0.335 4.862 4.527 -0.000 0.000 0.303 5 F C 1.925 177.729 175.800 0.007 0.000 1.520 5 F CA 0.742 58.747 58.000 0.008 0.000 1.196 5 F CB -0.458 38.546 39.000 0.007 0.000 0.943 5 F HN 0.184 nan 8.300 nan 0.000 0.549 10 R N 2.552 123.055 120.500 0.004 0.000 2.490 10 R HA 0.459 4.799 4.340 -0.000 0.000 0.278 10 R C 0.152 176.444 176.300 -0.014 0.000 1.069 10 R CA -0.510 55.587 56.100 -0.005 0.000 1.080 10 R CB 0.717 31.015 30.300 -0.002 0.000 1.030 10 R HN 0.484 nan 8.270 nan 0.000 0.491 11 K N 0.653 121.039 120.400 -0.023 0.000 2.401 11 K HA 0.130 4.450 4.320 -0.000 0.000 0.278 11 K C 0.312 176.885 176.600 -0.045 0.000 1.018 11 K CA -0.322 55.943 56.287 -0.037 0.000 0.981 11 K CB 0.435 32.910 32.500 -0.042 0.000 0.933 11 K HN 0.678 nan 8.250 nan 0.000 0.477 12 G N 2.182 110.946 108.800 -0.059 0.000 2.391 12 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.234 12 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.234 12 G C -0.526 174.325 174.900 -0.081 0.000 1.284 12 G CA -0.438 44.620 45.100 -0.070 0.000 0.873 12 G HN 0.841 nan 8.290 nan 0.000 0.549 13 N N 2.039 120.693 118.700 -0.077 0.000 2.533 13 N HA 0.150 4.890 4.740 -0.000 0.000 0.289 13 N C -0.262 175.186 175.510 -0.104 0.000 1.103 13 N CA -0.720 52.279 53.050 -0.084 0.000 0.877 13 N CB 1.822 40.276 38.487 -0.055 0.000 1.419 13 N HN 0.294 nan 8.380 nan 0.000 0.517 23 c N -0.751 118.109 118.600 0.434 0.000 3.080 23 c HA 0.932 5.502 4.570 -0.000 0.000 0.307 23 c C 0.364 174.760 174.090 0.510 0.000 1.311 23 c CA -0.083 56.464 56.329 0.362 0.000 1.533 23 c CB 1.446 44.115 42.510 0.266 0.000 1.970 23 c HN 0.831 nan 8.230 nan 0.000 0.467 24 S N 1.055 116.949 115.700 0.323 0.000 2.672 24 S HA 0.581 5.051 4.470 -0.000 0.000 0.276 24 S C 0.027 174.612 174.600 -0.025 0.000 1.207 24 S CA -0.527 57.809 58.200 0.226 0.000 1.002 24 S CB 0.770 64.018 63.200 0.081 0.000 0.998 24 S HN 1.140 nan 8.310 nan 0.000 0.542 35 L N 2.060 123.410 121.223 0.213 0.000 2.056 35 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 35 L C 2.401 179.357 176.870 0.143 0.000 1.078 35 L CA 2.520 57.493 54.840 0.221 0.000 0.749 35 L CB -1.224 40.919 42.059 0.139 0.000 0.901 35 L HN 0.856 nan 8.230 nan 0.000 0.433 36 S N -0.073 115.688 115.700 0.102 0.000 2.353 36 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 36 S C 2.089 176.749 174.600 0.099 0.000 1.035 36 S CA 1.394 59.644 58.200 0.082 0.000 1.025 36 S CB -0.715 62.520 63.200 0.058 0.000 0.902 36 S HN 0.683 nan 8.310 nan 0.000 0.440 37 A N 0.919 123.794 122.820 0.091 0.000 1.933 37 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 37 A C 2.299 179.985 177.584 0.169 0.000 1.175 37 A CA 2.037 54.133 52.037 0.098 0.000 0.628 37 A CB -1.195 17.829 19.000 0.041 0.000 0.814 37 A HN 0.512 nan 8.150 nan 0.000 0.444 38 T N 0.097 114.765 114.554 0.190 0.000 2.777 38 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 38 T C 1.502 176.386 174.700 0.307 0.000 1.040 38 T CA 1.359 63.624 62.100 0.275 0.000 1.141 38 T CB -0.349 68.711 68.868 0.320 0.000 0.868 38 T HN 0.452 nan 8.240 nan 0.000 0.444 39 D N 1.392 121.922 120.400 0.216 0.000 2.097 39 D HA -0.025 4.615 4.640 -0.000 0.000 0.195 39 D C 2.425 178.849 176.300 0.208 0.000 0.989 39 D CA 1.306 55.424 54.000 0.197 0.000 0.827 39 D CB -0.423 40.449 40.800 0.121 0.000 0.966 39 D HN 0.383 nan 8.370 nan 0.000 0.456 40 A N 0.768 123.692 122.820 0.173 0.000 1.858 40 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 40 A C 2.167 179.852 177.584 0.168 0.000 1.190 40 A CA 1.283 53.401 52.037 0.136 0.000 0.617 40 A CB -1.155 17.912 19.000 0.111 0.000 0.827 40 A HN 0.250 nan 8.150 nan 0.000 0.443 41 F N -0.765 119.253 119.950 0.113 0.000 2.095 41 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 41 F C 2.242 178.158 175.800 0.194 0.000 1.104 41 F CA 1.833 59.901 58.000 0.115 0.000 1.232 41 F CB -0.402 38.653 39.000 0.090 0.000 0.987 41 F HN 0.532 nan 8.300 nan 0.000 0.475 42 W N 0.955 122.282 121.300 0.046 0.000 2.363 42 W HA -0.202 4.458 4.660 -0.000 0.000 0.296 42 W C 2.222 178.716 176.519 -0.040 0.000 1.212 42 W CA 1.710 59.062 57.345 0.012 0.000 1.260 42 W CB -0.404 29.133 29.460 0.129 0.000 1.131 42 W HN 0.189 nan 8.180 nan 0.000 0.530 43 A N 0.671 123.506 122.820 0.024 0.000 1.930 43 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 43 A C 1.946 179.429 177.584 -0.169 0.000 1.175 43 A CA 1.753 53.755 52.037 -0.059 0.000 0.627 43 A CB -0.554 18.460 19.000 0.023 0.000 0.815 43 A HN 0.319 nan 8.150 nan 0.000 0.443 44 K N -1.847 118.437 120.400 -0.193 0.000 2.116 44 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 44 K C 1.990 178.412 176.600 -0.296 0.000 1.052 44 K CA 1.307 57.469 56.287 -0.208 0.000 0.952 44 K CB -0.342 32.058 32.500 -0.166 0.000 0.729 44 K HN 0.486 nan 8.250 nan 0.000 0.446 45 Y N 2.599 122.480 120.300 -0.700 0.000 2.114 45 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 45 Y C 2.579 178.104 175.900 -0.624 0.000 1.143 45 Y CA 2.016 59.644 58.100 -0.787 0.000 1.135 45 Y CB -0.788 36.953 38.460 -1.199 0.000 0.980 45 Y HN 0.181 nan 8.280 nan 0.000 0.499 46 T N -1.946 112.156 114.554 -0.752 0.000 2.915 46 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 46 T C 1.919 176.387 174.700 -0.387 0.000 1.071 46 T CA 0.883 62.585 62.100 -0.664 0.000 1.132 46 T CB -0.804 67.696 68.868 -0.613 0.000 0.878 46 T HN 0.308 nan 8.240 nan 0.000 0.479 47 A N -0.241 122.400 122.820 -0.298 0.000 2.235 47 A HA 0.278 4.598 4.320 -0.000 0.000 0.208 47 A C 1.933 179.416 177.584 -0.169 0.000 1.172 47 A CA 0.333 52.261 52.037 -0.182 0.000 0.786 47 A CB -0.825 18.099 19.000 -0.126 0.000 0.804 47 A HN 0.670 nan 8.150 nan 0.000 0.479 48 c N -0.310 118.153 118.600 -0.229 0.000 2.994 48 c HA 0.242 4.812 4.570 -0.000 0.000 0.284 48 c C 1.710 175.675 174.090 -0.208 0.000 1.404 48 c CA -0.473 55.747 56.329 -0.181 0.000 1.775 48 c CB -0.532 41.891 42.510 -0.146 0.000 2.458 48 c HN 0.540 nan 8.230 nan 0.000 0.593 49 E N 1.917 121.962 120.200 -0.258 0.000 2.118 49 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 49 E C 2.106 178.620 176.600 -0.144 0.000 0.992 49 E CA 1.708 57.964 56.400 -0.240 0.000 0.804 49 E CB -0.326 29.227 29.700 -0.243 0.000 0.741 49 E HN 0.765 nan 8.360 nan 0.000 0.458 50 S N -0.561 115.072 115.700 -0.112 0.000 2.660 50 S HA 0.236 4.705 4.470 -0.000 0.000 0.228 50 S C 1.118 175.682 174.600 -0.060 0.000 0.966 50 S CA 0.451 58.607 58.200 -0.074 0.000 0.940 50 S CB 0.224 63.389 63.200 -0.060 0.000 0.773 50 S HN 0.179 nan 8.310 nan 0.000 0.535 51 A N 0.778 123.556 122.820 -0.069 0.000 2.676 51 A HA 0.475 4.795 4.320 -0.000 0.000 0.258 51 A C 1.206 178.766 177.584 -0.040 0.000 0.898 51 A CA -0.661 51.348 52.037 -0.047 0.000 1.087 51 A CB 0.225 19.201 19.000 -0.040 0.000 1.214 51 A HN 0.353 nan 8.150 nan 0.000 0.474 52 R N 0.524 120.996 120.500 -0.047 0.000 2.299 52 R HA 0.099 4.438 4.340 -0.000 0.000 0.197 52 R C -0.583 175.716 176.300 -0.002 0.000 0.971 52 R CA 0.438 56.524 56.100 -0.024 0.000 1.030 52 R CB 0.119 30.396 30.300 -0.039 0.000 0.932 52 R HN 0.425 nan 8.270 nan 0.000 0.477 53 N N 0.905 119.600 118.700 -0.007 0.000 2.371 53 N HA 0.272 5.012 4.740 -0.000 0.000 0.291 53 N C -2.582 172.927 175.510 -0.002 0.000 1.053 53 N CA -1.273 51.777 53.050 0.000 0.000 0.870 53 N CB 2.421 40.908 38.487 -0.001 0.000 1.503 53 N HN -0.096 nan 8.380 nan 0.000 0.485 54 P HA 0.314 nan 4.420 nan 0.000 0.293 54 P C 0.726 178.033 177.300 0.013 0.000 1.304 54 P CA -0.369 62.736 63.100 0.008 0.000 0.767 54 P CB 1.700 33.404 31.700 0.007 0.000 1.247 55 R N 0.331 120.841 120.500 0.018 0.000 2.105 55 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 55 R C 2.142 178.454 176.300 0.020 0.000 1.135 55 R CA 1.989 58.104 56.100 0.024 0.000 0.967 55 R CB -1.323 28.992 30.300 0.026 0.000 0.861 55 R HN 0.459 nan 8.270 nan 0.000 0.442 56 E N 0.310 120.518 120.200 0.014 0.000 2.110 56 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 56 E C 1.685 178.291 176.600 0.009 0.000 0.988 56 E CA 1.641 58.048 56.400 0.011 0.000 0.804 56 E CB -0.068 29.636 29.700 0.008 0.000 0.745 56 E HN 0.371 nan 8.360 nan 0.000 0.458 57 K N -0.482 119.922 120.400 0.007 0.000 2.062 57 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 57 K C 2.093 178.694 176.600 0.002 0.000 1.051 57 K CA 1.040 57.328 56.287 0.002 0.000 0.941 57 K CB -0.196 32.303 32.500 -0.002 0.000 0.719 57 K HN 0.207 nan 8.250 nan 0.000 0.440 58 L N 1.988 123.217 121.223 0.009 0.000 2.017 58 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 58 L C 1.561 178.445 176.870 0.024 0.000 1.073 58 L CA 1.787 56.636 54.840 0.015 0.000 0.745 58 L CB -0.733 41.347 42.059 0.036 0.000 0.894 58 L HN 0.214 nan 8.230 nan 0.000 0.432 59 N N -0.075 118.642 118.700 0.028 0.000 2.166 59 N HA -0.238 4.502 4.740 -0.000 0.000 0.186 59 N C 1.791 177.310 175.510 0.014 0.000 1.019 59 N CA 1.544 54.611 53.050 0.028 0.000 0.856 59 N CB -0.233 38.269 38.487 0.025 0.000 0.993 59 N HN 0.610 nan 8.380 nan 0.000 0.426 60 E N 0.389 120.594 120.200 0.008 0.000 2.047 60 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 60 E C 2.068 178.667 176.600 -0.001 0.000 0.987 60 E CA 0.853 57.255 56.400 0.003 0.000 0.799 60 E CB -0.152 29.551 29.700 0.004 0.000 0.752 60 E HN 0.286 nan 8.360 nan 0.000 0.449 61 c N 0.586 119.184 118.600 -0.003 0.000 2.413 61 c HA -0.093 4.477 4.570 -0.000 0.000 0.276 61 c C 2.633 176.710 174.090 -0.021 0.000 1.248 61 c CA 0.742 57.064 56.329 -0.012 0.000 1.742 61 c CB -1.148 41.347 42.510 -0.025 0.000 2.017 61 c HN 0.493 nan 8.230 nan 0.000 0.481 62 L N 0.553 121.769 121.223 -0.012 0.000 2.141 62 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 62 L C 2.626 179.485 176.870 -0.017 0.000 1.094 62 L CA 1.871 56.704 54.840 -0.012 0.000 0.763 62 L CB -0.771 41.308 42.059 0.034 0.000 0.908 62 L HN 0.391 nan 8.230 nan 0.000 0.437 63 E N 0.905 121.095 120.200 -0.016 0.000 2.110 63 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 63 E C 1.454 178.010 176.600 -0.073 0.000 0.988 63 E CA 1.085 57.465 56.400 -0.033 0.000 0.804 63 E CB -0.227 29.457 29.700 -0.025 0.000 0.745 63 E HN 0.373 nan 8.360 nan 0.000 0.458 64 G N 0.438 109.200 108.800 -0.063 0.000 2.176 64 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.252 64 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.252 64 G C 0.721 175.531 174.900 -0.150 0.000 1.024 64 G CA 0.527 45.569 45.100 -0.096 0.000 0.755 64 G HN 0.320 nan 8.290 nan 0.000 0.507 65 N N -0.579 118.081 118.700 -0.066 0.000 2.463 65 N HA 0.056 4.796 4.740 -0.000 0.000 0.181 65 N C 1.330 176.938 175.510 0.163 0.000 1.078 65 N CA 1.315 54.347 53.050 -0.030 0.000 0.902 65 N CB 0.056 38.530 38.487 -0.021 0.000 0.970 65 N HN 0.896 nan 8.380 nan 0.000 0.451 66 c N -1.441 117.257 118.600 0.165 0.000 2.848 66 c HA 0.898 5.468 4.570 -0.000 0.000 0.317 66 c C -0.024 174.192 174.090 0.211 0.000 1.260 66 c CA -1.505 54.931 56.329 0.179 0.000 1.656 66 c CB 0.989 43.544 42.510 0.075 0.000 2.174 66 c HN 0.172 nan 8.230 nan 0.000 0.479 67 A N 1.029 123.920 122.820 0.118 0.000 2.276 67 A HA 0.682 5.002 4.320 -0.000 0.000 0.316 67 A C -0.342 177.261 177.584 0.031 0.000 1.229 67 A CA 0.061 52.146 52.037 0.080 0.000 0.851 67 A CB 0.536 19.525 19.000 -0.019 0.000 1.165 67 A HN 0.971 nan 8.150 nan 0.000 0.513 68 E N 2.518 122.733 120.200 0.025 0.000 2.175 68 E HA 0.549 4.899 4.350 -0.000 0.000 0.278 68 E C 1.009 177.603 176.600 -0.010 0.000 0.969 68 E CA 0.814 57.213 56.400 -0.001 0.000 0.796 68 E CB 0.914 30.605 29.700 -0.015 0.000 1.104 68 E HN 1.630 nan 8.360 nan 0.000 0.395 69 G N 2.691 111.482 108.800 -0.015 0.000 2.591 69 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.298 69 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.298 69 G C 0.839 175.734 174.900 -0.009 0.000 1.195 69 G CA 0.071 45.161 45.100 -0.016 0.000 0.989 69 G HN 0.835 nan 8.290 nan 0.000 0.551 70 V N 2.227 122.139 119.914 -0.003 0.000 3.573 70 V HA 0.415 4.535 4.120 -0.000 0.000 0.270 70 V C 2.233 178.340 176.094 0.021 0.000 1.221 70 V CA 2.336 64.641 62.300 0.009 0.000 1.163 70 V CB -0.244 31.589 31.823 0.017 0.000 0.847 70 V HN 2.672 nan 8.190 nan 0.000 0.468 71 G N -0.434 108.377 108.800 0.019 0.000 2.157 71 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 71 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 71 G C 0.726 175.665 174.900 0.066 0.000 0.979 71 G CA 0.523 45.649 45.100 0.044 0.000 0.650 71 G HN 0.392 nan 8.290 nan 0.000 0.529 72 M N 0.906 120.526 119.600 0.034 0.000 2.435 72 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 72 M C 2.388 178.687 176.300 -0.001 0.000 1.065 72 M CA 1.858 57.168 55.300 0.016 0.000 1.076 72 M CB -0.379 32.220 32.600 -0.002 0.000 1.403 72 M HN 0.598 nan 8.290 nan 0.000 0.454 73 N N -0.236 118.468 118.700 0.006 0.000 2.422 73 N HA -0.132 4.608 4.740 -0.000 0.000 0.181 73 N C 0.319 175.835 175.510 0.010 0.000 1.080 73 N CA 0.056 53.095 53.050 -0.018 0.000 0.893 73 N CB -0.373 38.096 38.487 -0.029 0.000 0.973 73 N HN 0.298 nan 8.380 nan 0.000 0.456 74 Y N 2.248 122.514 120.300 -0.057 0.000 2.632 74 Y HA 0.060 4.610 4.550 -0.000 0.000 0.329 74 Y C 0.710 176.572 175.900 -0.063 0.000 1.174 74 Y CA 0.280 58.348 58.100 -0.053 0.000 1.469 74 Y CB 0.530 38.967 38.460 -0.040 0.000 1.242 74 Y HN -0.069 nan 8.280 nan 0.000 0.540 75 R N 4.391 124.422 120.500 -0.782 0.000 2.616 75 R HA 0.227 4.566 4.340 -0.000 0.000 0.427 75 R C 0.493 176.314 176.300 -0.798 0.000 1.030 75 R CA 0.255 55.998 56.100 -0.594 0.000 1.133 75 R CB 0.360 30.476 30.300 -0.307 0.000 1.444 75 R HN 0.877 nan 8.270 nan 0.000 0.578 76 G N 0.656 108.525 108.800 -1.551 0.000 2.611 76 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.273 76 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.273 76 G C 0.400 174.953 174.900 -0.579 0.000 1.305 76 G CA -0.294 44.283 45.100 -0.871 0.000 1.010 76 G HN 0.083 nan 8.290 nan 0.000 0.509 77 N N -0.950 117.512 118.700 -0.397 0.000 2.321 77 N HA 0.156 4.896 4.740 -0.000 0.000 0.242 77 N C -0.038 175.485 175.510 0.022 0.000 1.141 77 N CA -0.234 52.470 53.050 -0.577 0.000 0.864 77 N CB 0.908 39.077 38.487 -0.531 0.000 1.100 77 N HN 0.141 nan 8.380 nan 0.000 0.510 78 V N 1.357 121.391 119.914 0.200 0.000 2.572 78 V HA 0.099 4.219 4.120 -0.000 0.000 0.291 78 V C 1.022 177.295 176.094 0.298 0.000 1.039 78 V CA 0.245 62.674 62.300 0.214 0.000 1.055 78 V CB 1.146 33.058 31.823 0.148 0.000 0.969 78 V HN 0.367 nan 8.190 nan 0.000 0.482 79 S N 2.769 118.617 115.700 0.247 0.000 2.846 79 S HA 0.369 4.839 4.470 -0.000 0.000 0.249 79 S C -0.387 174.272 174.600 0.098 0.000 1.028 79 S CA -0.411 57.913 58.200 0.207 0.000 1.043 79 S CB 0.453 63.781 63.200 0.212 0.000 0.990 79 S HN 0.335 nan 8.310 nan 0.000 0.564 80 V N 2.589 122.554 119.914 0.085 0.000 2.680 80 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 80 V C 0.710 176.829 176.094 0.041 0.000 1.052 80 V CA -0.516 61.814 62.300 0.051 0.000 0.908 80 V CB 1.864 33.715 31.823 0.046 0.000 1.001 80 V HN 0.597 nan 8.190 nan 0.000 0.431 81 T N 1.130 115.702 114.554 0.030 0.000 2.754 81 T HA 0.245 4.595 4.350 -0.000 0.000 0.286 81 T C 1.232 175.943 174.700 0.019 0.000 0.997 81 T CA 0.042 62.158 62.100 0.028 0.000 0.982 81 T CB 0.839 69.722 68.868 0.025 0.000 1.027 81 T HN 0.655 nan 8.240 nan 0.000 0.529 82 R N 0.328 120.837 120.500 0.014 0.000 2.094 82 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 82 R C 2.448 178.752 176.300 0.006 0.000 1.137 82 R CA 2.234 58.337 56.100 0.005 0.000 0.943 82 R CB -0.861 29.440 30.300 0.001 0.000 0.850 82 R HN 0.831 nan 8.270 nan 0.000 0.433 83 S N -1.401 114.303 115.700 0.007 0.000 2.607 83 S HA 0.116 4.586 4.470 -0.000 0.000 0.224 83 S C 1.174 175.780 174.600 0.010 0.000 0.969 83 S CA 0.542 58.745 58.200 0.007 0.000 0.927 83 S CB 0.505 63.708 63.200 0.005 0.000 0.772 83 S HN 0.698 nan 8.310 nan 0.000 0.533 84 G N 0.768 109.576 108.800 0.014 0.000 2.159 84 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.227 84 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.227 84 G C -0.058 174.854 174.900 0.019 0.000 0.986 84 G CA -0.076 45.034 45.100 0.016 0.000 0.651 84 G HN 0.584 nan 8.290 nan 0.000 0.523 85 I N 1.320 121.902 120.570 0.020 0.000 2.471 85 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 85 I C 0.883 177.013 176.117 0.022 0.000 1.079 85 I CA -0.603 60.711 61.300 0.023 0.000 1.398 85 I CB 1.056 39.073 38.000 0.027 0.000 1.403 85 I HN 0.215 nan 8.210 nan 0.000 0.530 86 E N 5.677 125.889 120.200 0.020 0.000 2.415 86 E HA 0.034 4.384 4.350 -0.000 0.000 0.263 86 E C -0.887 175.715 176.600 0.004 0.000 0.995 86 E CA -0.170 56.240 56.400 0.015 0.000 0.915 86 E CB 0.486 30.193 29.700 0.012 0.000 0.951 86 E HN 0.550 nan 8.360 nan 0.000 0.449 87 c N 4.750 123.343 118.600 -0.013 0.000 2.676 87 c HA 0.100 4.670 4.570 -0.000 0.000 0.416 87 c C 0.515 174.552 174.090 -0.089 0.000 1.299 87 c CA -0.331 55.961 56.329 -0.061 0.000 2.048 87 c CB 0.059 42.513 42.510 -0.093 0.000 2.713 87 c HN 0.762 nan 8.230 nan 0.000 0.624 88 Q N 1.708 121.443 119.800 -0.109 0.000 2.299 88 Q HA 0.415 4.755 4.340 -0.000 0.000 0.246 88 Q C -0.854 175.015 176.000 -0.217 0.000 0.935 88 Q CA -0.488 55.258 55.803 -0.096 0.000 0.887 88 Q CB 0.549 29.285 28.738 -0.004 0.000 1.223 88 Q HN 0.660 nan 8.270 nan 0.000 0.439 89 L N 3.946 125.088 121.223 -0.135 0.000 2.462 89 L HA -0.078 4.262 4.340 -0.000 0.000 0.272 89 L C 0.585 177.407 176.870 -0.080 0.000 1.166 89 L CA -0.072 54.700 54.840 -0.112 0.000 0.880 89 L CB 0.269 42.307 42.059 -0.035 0.000 1.142 89 L HN 0.894 nan 8.230 nan 0.000 0.473 90 W N 2.345 123.649 121.300 0.008 0.000 2.325 90 W HA -0.213 4.446 4.660 -0.000 0.000 0.299 90 W C 2.448 178.969 176.519 0.004 0.000 1.215 90 W CA 1.138 58.507 57.345 0.041 0.000 1.244 90 W CB -0.198 29.275 29.460 0.023 0.000 1.140 90 W HN 0.590 nan 8.180 nan 0.000 0.523 91 R N -0.087 120.533 120.500 0.200 0.000 2.236 91 R HA 0.084 4.424 4.340 -0.000 0.000 0.208 91 R C 1.273 177.597 176.300 0.040 0.000 1.036 91 R CA 0.769 56.933 56.100 0.106 0.000 1.001 91 R CB -0.508 29.843 30.300 0.084 0.000 0.896 91 R HN -0.099 nan 8.270 nan 0.000 0.464 92 S N 0.694 116.405 115.700 0.019 0.000 2.585 92 S HA 0.084 4.554 4.470 -0.000 0.000 0.273 92 S C 0.501 175.035 174.600 -0.111 0.000 1.339 92 S CA -0.709 57.487 58.200 -0.005 0.000 1.028 92 S CB 1.153 64.366 63.200 0.021 0.000 0.906 92 S HN 0.453 nan 8.310 nan 0.000 0.528 93 R N 2.136 122.493 120.500 -0.238 0.000 2.509 93 R HA 0.200 4.540 4.340 -0.000 0.000 0.300 93 R C -1.359 174.412 176.300 -0.883 0.000 0.985 93 R CA 0.031 55.792 56.100 -0.565 0.000 1.092 93 R CB 0.013 29.897 30.300 -0.693 0.000 1.237 93 R HN 0.723 nan 8.270 nan 0.000 0.546 94 Y N -0.832 119.421 120.300 -0.080 0.000 2.513 94 Y HA 0.353 4.903 4.550 -0.000 0.000 0.340 94 Y C -1.834 173.995 175.900 -0.119 0.000 1.055 94 Y CA -2.185 55.849 58.100 -0.110 0.000 1.020 94 Y CB 2.037 40.445 38.460 -0.086 0.000 1.301 94 Y HN -0.116 nan 8.280 nan 0.000 0.453 95 P HA -0.038 nan 4.420 nan 0.000 0.245 95 P C -0.517 176.473 177.300 -0.517 0.000 1.212 95 P CA 1.243 64.194 63.100 -0.248 0.000 0.774 95 P CB 0.553 32.030 31.700 -0.370 0.000 0.999 96 H N 0.049 119.084 119.070 -0.057 0.000 2.600 96 H HA 0.339 4.895 4.556 -0.000 0.000 0.357 96 H C -0.053 175.111 175.328 -0.273 0.000 1.106 96 H CA -0.775 55.199 56.048 -0.124 0.000 1.193 96 H CB 1.907 31.626 29.762 -0.072 0.000 1.594 96 H HN -0.096 nan 8.280 nan 0.000 0.526 97 K N 3.790 124.107 120.400 -0.139 0.000 2.262 97 K HA 0.211 4.531 4.320 -0.000 0.000 0.288 97 K C -2.396 174.060 176.600 -0.241 0.000 1.090 97 K CA -1.617 54.544 56.287 -0.210 0.000 0.918 97 K CB 0.251 32.663 32.500 -0.146 0.000 1.139 97 K HN 0.276 nan 8.250 nan 0.000 0.462 98 P HA -0.081 nan 4.420 nan 0.000 0.261 98 P C -0.282 176.999 177.300 -0.032 0.000 1.183 98 P CA 0.249 63.075 63.100 -0.456 0.000 0.761 98 P CB 0.660 32.173 31.700 -0.313 0.000 0.785 99 E N 2.855 123.148 120.200 0.155 0.000 2.318 99 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 99 E C 0.342 177.113 176.600 0.284 0.000 0.998 99 E CA 0.475 56.993 56.400 0.197 0.000 0.859 99 E CB 0.046 29.871 29.700 0.208 0.000 0.812 99 E HN 0.397 nan 8.360 nan 0.000 0.492 100 I N 2.292 123.123 120.570 0.436 0.000 2.378 100 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 100 I C -0.648 175.710 176.117 0.403 0.000 0.992 100 I CA -0.863 60.697 61.300 0.433 0.000 1.154 100 I CB 1.215 39.468 38.000 0.421 0.000 1.315 100 I HN 0.128 nan 8.210 nan 0.000 0.448 101 N N 1.870 120.743 118.700 0.289 0.000 3.364 101 N HA 0.238 4.978 4.740 -0.000 0.000 0.294 101 N C 0.049 175.631 175.510 0.121 0.000 1.562 101 N CA -0.771 52.394 53.050 0.192 0.000 0.862 101 N CB 0.604 39.198 38.487 0.177 0.000 1.691 101 N HN 0.184 nan 8.380 nan 0.000 0.572 102 S N -0.960 114.779 115.700 0.064 0.000 2.392 102 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 102 S C 1.298 175.929 174.600 0.053 0.000 1.041 102 S CA 2.197 60.419 58.200 0.036 0.000 1.026 102 S CB -0.827 62.391 63.200 0.031 0.000 0.845 102 S HN 0.703 nan 8.310 nan 0.000 0.465 103 T N 1.739 116.331 114.554 0.063 0.000 2.809 103 T HA -0.067 4.283 4.350 -0.000 0.000 0.260 103 T C 2.396 177.115 174.700 0.031 0.000 1.039 103 T CA 1.667 63.793 62.100 0.044 0.000 1.141 103 T CB -0.675 68.218 68.868 0.041 0.000 0.869 103 T HN 0.759 nan 8.240 nan 0.000 0.437 104 T N -0.400 114.196 114.554 0.070 0.000 2.995 104 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 104 T C 0.691 175.241 174.700 -0.251 0.000 1.091 104 T CA 0.749 62.843 62.100 -0.010 0.000 1.128 104 T CB -0.181 68.784 68.868 0.162 0.000 0.891 104 T HN 0.485 nan 8.240 nan 0.000 0.492 105 H N 1.894 120.978 119.070 0.023 0.000 2.490 105 H HA 0.309 4.865 4.556 -0.000 0.000 0.230 105 H C -2.875 172.443 175.328 -0.017 0.000 1.417 105 H CA -1.757 54.294 56.048 0.005 0.000 1.449 105 H CB 1.020 30.776 29.762 -0.010 0.000 1.649 105 H HN 0.363 nan 8.280 nan 0.000 0.519 106 P HA 0.088 nan 4.420 nan 0.000 0.271 106 P C 1.090 178.424 177.300 0.057 0.000 1.216 106 P CA 0.788 63.915 63.100 0.045 0.000 0.776 106 P CB 1.546 33.267 31.700 0.035 0.000 0.881 107 G N 2.197 111.023 108.800 0.043 0.000 2.175 107 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 107 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 107 G C 0.914 175.820 174.900 0.010 0.000 0.982 107 G CA 0.308 45.439 45.100 0.051 0.000 0.641 107 G HN 0.741 nan 8.290 nan 0.000 0.527 108 A N 0.037 122.843 122.820 -0.024 0.000 2.218 108 A HA 0.471 4.791 4.320 -0.000 0.000 0.209 108 A C 1.256 178.738 177.584 -0.170 0.000 1.168 108 A CA 1.695 53.673 52.037 -0.098 0.000 0.804 108 A CB -0.169 18.747 19.000 -0.139 0.000 0.834 108 A HN 1.554 nan 8.150 nan 0.000 0.482 109 D N -1.229 119.093 120.400 -0.130 0.000 2.705 109 D HA -0.144 4.496 4.640 -0.000 0.000 0.240 109 D C -0.477 175.687 176.300 -0.226 0.000 1.137 109 D CA 0.430 54.356 54.000 -0.123 0.000 0.677 109 D CB -1.779 38.970 40.800 -0.085 0.000 1.049 109 D HN 0.435 nan 8.370 nan 0.000 0.427 110 L N 1.316 122.316 121.223 -0.372 0.000 2.391 110 L HA 0.220 4.560 4.340 -0.000 0.000 0.249 110 L C 1.348 178.030 176.870 -0.314 0.000 1.308 110 L CA -0.003 54.375 54.840 -0.769 0.000 1.209 110 L CB -0.128 41.357 42.059 -0.958 0.000 1.401 110 L HN 0.008 nan 8.230 nan 0.000 0.416 111 R N 1.313 121.780 120.500 -0.054 0.000 2.486 111 R HA 0.354 4.694 4.340 -0.000 0.000 0.286 111 R C 0.519 176.882 176.300 0.105 0.000 0.999 111 R CA -0.654 55.503 56.100 0.095 0.000 0.993 111 R CB 1.505 31.898 30.300 0.154 0.000 1.084 111 R HN 0.461 nan 8.270 nan 0.000 0.487 112 E N 0.932 121.126 120.200 -0.009 0.000 3.439 112 E HA -0.396 3.954 4.350 -0.000 0.000 0.385 112 E C -0.044 176.506 176.600 -0.085 0.000 1.557 112 E CA 2.111 58.397 56.400 -0.190 0.000 1.684 112 E CB -0.634 28.675 29.700 -0.651 0.000 1.677 112 E HN 0.916 nan 8.360 nan 0.000 0.455 113 N N 0.185 118.674 118.700 -0.352 0.000 2.433 113 N HA 0.261 5.001 4.740 -0.000 0.000 0.270 113 N C -0.797 174.673 175.510 -0.067 0.000 1.354 113 N CA -0.453 52.450 53.050 -0.245 0.000 0.889 113 N CB 0.211 38.565 38.487 -0.223 0.000 1.285 113 N HN -0.043 nan 8.380 nan 0.000 0.503 114 F N 1.316 121.433 119.950 0.278 0.000 2.429 114 F HA 0.257 4.784 4.527 -0.000 0.000 0.348 114 F C 1.192 177.209 175.800 0.362 0.000 1.109 114 F CA -1.655 56.496 58.000 0.252 0.000 1.232 114 F CB 0.367 39.474 39.000 0.179 0.000 1.157 114 F HN 0.122 nan 8.300 nan 0.000 0.564 115 c N 4.662 123.541 118.600 0.466 0.000 2.653 115 c HA 0.461 5.031 4.570 -0.000 0.000 0.421 115 c C 0.540 174.826 174.090 0.327 0.000 1.334 115 c CA -0.566 55.953 56.329 0.317 0.000 1.885 115 c CB -0.638 41.979 42.510 0.179 0.000 2.645 115 c HN 0.597 nan 8.230 nan 0.000 0.601 116 R N 2.115 122.675 120.500 0.102 0.000 2.739 116 R HA 0.337 4.677 4.340 -0.000 0.000 0.271 116 R C -1.162 174.915 176.300 -0.371 0.000 1.010 116 R CA -0.650 55.397 56.100 -0.090 0.000 0.897 116 R CB 1.372 31.480 30.300 -0.319 0.000 1.236 116 R HN 0.626 nan 8.270 nan 0.000 0.466 117 N N 2.383 120.977 118.700 -0.177 0.000 2.844 117 N HA 0.208 4.948 4.740 -0.000 0.000 0.268 117 N C -1.851 173.661 175.510 0.003 0.000 1.574 117 N CA -1.850 51.189 53.050 -0.019 0.000 0.838 117 N CB 0.843 39.405 38.487 0.125 0.000 1.177 117 N HN 0.230 nan 8.380 nan 0.000 0.495 118 P HA -0.020 nan 4.420 nan 0.000 0.223 118 P C -0.006 177.283 177.300 -0.018 0.000 1.151 118 P CA 1.029 64.046 63.100 -0.138 0.000 0.787 118 P CB 0.360 31.821 31.700 -0.399 0.000 0.788 119 D N -1.590 118.886 120.400 0.126 0.000 2.501 119 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 119 D C 1.126 177.505 176.300 0.132 0.000 1.198 119 D CA -0.371 53.714 54.000 0.142 0.000 0.830 119 D CB -0.914 39.971 40.800 0.140 0.000 1.014 119 D HN 0.128 nan 8.370 nan 0.000 0.496 120 G N 0.935 109.813 108.800 0.131 0.000 2.305 120 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.287 120 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.287 120 G C 0.309 175.256 174.900 0.078 0.000 1.036 120 G CA 0.529 45.683 45.100 0.091 0.000 0.887 120 G HN 0.657 nan 8.290 nan 0.000 0.505 121 S N -1.087 114.683 115.700 0.116 0.000 2.558 121 S HA 0.205 4.675 4.470 -0.000 0.000 0.293 121 S C 1.799 176.413 174.600 0.024 0.000 1.292 121 S CA 0.151 58.364 58.200 0.022 0.000 1.063 121 S CB 0.342 63.509 63.200 -0.055 0.000 0.831 121 S HN 0.737 nan 8.310 nan 0.000 0.499 122 I N 4.825 125.386 120.570 -0.015 0.000 2.361 122 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 122 I C 2.302 178.415 176.117 -0.007 0.000 1.133 122 I CA 2.075 63.368 61.300 -0.011 0.000 1.413 122 I CB -0.603 37.383 38.000 -0.024 0.000 1.073 122 I HN 0.931 nan 8.210 nan 0.000 0.424 123 T N -1.574 112.971 114.554 -0.014 0.000 3.219 123 T HA 0.544 4.894 4.350 -0.000 0.000 0.249 123 T C 0.921 175.637 174.700 0.027 0.000 1.099 123 T CA 0.168 62.264 62.100 -0.006 0.000 0.988 123 T CB -1.017 67.834 68.868 -0.028 0.000 0.999 123 T HN 0.633 nan 8.240 nan 0.000 0.550 124 G N 1.878 110.712 108.800 0.057 0.000 2.698 124 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.225 124 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.225 124 G C -2.976 172.026 174.900 0.170 0.000 1.345 124 G CA -1.093 44.051 45.100 0.073 0.000 0.871 124 G HN 0.342 nan 8.290 nan 0.000 0.540 125 P HA 0.262 nan 4.420 nan 0.000 0.264 125 P C 0.270 177.661 177.300 0.152 0.000 1.183 125 P CA 0.820 63.954 63.100 0.057 0.000 0.763 125 P CB 0.185 31.814 31.700 -0.118 0.000 0.807 126 W N 2.406 123.738 121.300 0.054 0.000 3.429 126 W HA 0.705 5.365 4.660 -0.000 0.000 0.355 126 W C -1.370 175.185 176.519 0.059 0.000 1.131 126 W CA -0.917 56.435 57.345 0.012 0.000 1.031 126 W CB 0.404 29.830 29.460 -0.057 0.000 1.534 126 W HN 0.618 nan 8.180 nan 0.000 0.605 127 c N -1.006 117.725 118.600 0.219 0.000 3.289 127 c HA 0.552 5.122 4.570 -0.000 0.000 0.354 127 c C -1.111 172.915 174.090 -0.107 0.000 1.201 127 c CA -1.091 55.085 56.329 -0.256 0.000 1.199 127 c CB 0.333 42.687 42.510 -0.260 0.000 1.511 127 c HN 0.656 nan 8.230 nan 0.000 0.506 128 Y N 2.144 122.299 120.300 -0.241 0.000 2.425 128 Y HA 0.454 5.004 4.550 -0.000 0.000 0.331 128 Y C 1.678 177.517 175.900 -0.102 0.000 1.157 128 Y CA 1.338 59.378 58.100 -0.100 0.000 1.372 128 Y CB 1.005 39.395 38.460 -0.115 0.000 1.253 128 Y HN 0.906 nan 8.280 nan 0.000 0.536 129 T N -2.132 112.485 114.554 0.105 0.000 2.928 129 T HA 0.174 4.523 4.350 -0.000 0.000 0.284 129 T C 1.031 175.849 174.700 0.196 0.000 1.008 129 T CA -0.342 61.818 62.100 0.101 0.000 1.057 129 T CB 1.285 70.192 68.868 0.066 0.000 1.018 129 T HN 0.732 nan 8.240 nan 0.000 0.493 130 T N -0.600 114.018 114.554 0.107 0.000 3.160 130 T HA 0.122 4.471 4.350 -0.000 0.000 0.257 130 T C 0.952 175.703 174.700 0.084 0.000 1.147 130 T CA 0.111 62.260 62.100 0.081 0.000 1.064 130 T CB -0.350 68.539 68.868 0.034 0.000 0.949 130 T HN 0.656 nan 8.240 nan 0.000 0.526 131 S N 2.074 117.853 115.700 0.132 0.000 2.489 131 S HA 0.325 4.794 4.470 -0.000 0.000 0.277 131 S C -1.775 172.936 174.600 0.184 0.000 1.230 131 S CA -1.577 56.691 58.200 0.115 0.000 1.053 131 S CB 1.296 64.553 63.200 0.095 0.000 0.955 131 S HN -0.013 nan 8.310 nan 0.000 0.488 132 P HA -0.059 nan 4.420 nan 0.000 0.220 132 P C 1.360 178.746 177.300 0.143 0.000 1.148 132 P CA 1.172 64.279 63.100 0.012 0.000 0.803 132 P CB -0.069 31.620 31.700 -0.018 0.000 0.782 133 T N -4.488 110.144 114.554 0.130 0.000 3.067 133 T HA 0.083 4.433 4.350 -0.000 0.000 0.257 133 T C 0.678 175.445 174.700 0.113 0.000 1.105 133 T CA 0.219 62.386 62.100 0.110 0.000 1.104 133 T CB -0.327 68.576 68.868 0.059 0.000 0.925 133 T HN 0.000 nan 8.240 nan 0.000 0.498 134 L N 2.019 123.319 121.223 0.129 0.000 2.324 134 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 134 L C 1.382 178.170 176.870 -0.137 0.000 1.012 134 L CA -0.820 54.033 54.840 0.022 0.000 0.859 134 L CB 1.505 43.573 42.059 0.015 0.000 1.224 134 L HN 0.087 nan 8.230 nan 0.000 0.429 135 R N 3.808 124.108 120.500 -0.334 0.000 2.080 135 R HA -0.081 4.259 4.340 -0.000 0.000 0.236 135 R C 0.166 176.225 176.300 -0.401 0.000 1.137 135 R CA 1.564 57.187 56.100 -0.795 0.000 0.943 135 R CB 0.302 30.407 30.300 -0.325 0.000 0.846 135 R HN 0.693 nan 8.270 nan 0.000 0.431 136 R N -0.798 119.564 120.500 -0.230 0.000 2.707 136 R HA 0.418 4.758 4.340 -0.000 0.000 0.272 136 R C -1.614 174.608 176.300 -0.129 0.000 1.011 136 R CA -0.934 55.059 56.100 -0.178 0.000 0.893 136 R CB 1.535 31.602 30.300 -0.389 0.000 1.233 136 R HN 0.070 nan 8.270 nan 0.000 0.464 137 E N 1.556 121.738 120.200 -0.030 0.000 2.375 137 E HA 0.091 4.441 4.350 -0.000 0.000 0.280 137 E C -1.039 175.613 176.600 0.087 0.000 0.972 137 E CA -0.822 55.573 56.400 -0.008 0.000 0.782 137 E CB 1.839 31.535 29.700 -0.007 0.000 1.229 137 E HN 0.669 nan 8.360 nan 0.000 0.439 138 E N 2.004 122.245 120.200 0.068 0.000 2.408 138 E HA 0.173 4.523 4.350 -0.000 0.000 0.259 138 E C -0.561 176.078 176.600 0.066 0.000 1.110 138 E CA -0.207 56.261 56.400 0.115 0.000 0.929 138 E CB 0.665 30.401 29.700 0.061 0.000 0.971 138 E HN 0.489 nan 8.360 nan 0.000 0.438 139 c N 0.640 119.269 118.600 0.049 0.000 2.630 139 c HA 0.550 5.120 4.570 -0.000 0.000 0.346 139 c C 0.406 174.472 174.090 -0.040 0.000 1.245 139 c CA -0.862 55.469 56.329 0.005 0.000 1.804 139 c CB 1.452 43.963 42.510 0.001 0.000 2.279 139 c HN 0.765 nan 8.230 nan 0.000 0.498 140 S N 0.843 116.517 115.700 -0.044 0.000 2.423 140 S HA 0.615 5.085 4.470 -0.000 0.000 0.317 140 S C -0.799 173.741 174.600 -0.099 0.000 1.065 140 S CA -0.218 57.946 58.200 -0.059 0.000 1.111 140 S CB -0.181 63.002 63.200 -0.029 0.000 0.968 140 S HN 0.521 nan 8.310 nan 0.000 0.474 141 V N 7.296 127.110 119.914 -0.166 0.000 2.769 141 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 141 V C -1.948 174.061 176.094 -0.143 0.000 1.061 141 V CA -1.856 60.296 62.300 -0.245 0.000 0.931 141 V CB 2.063 33.496 31.823 -0.651 0.000 1.010 141 V HN 0.773 nan 8.190 nan 0.000 0.433 142 P HA 0.202 nan 4.420 nan 0.000 0.271 142 P C -0.730 176.557 177.300 -0.021 0.000 1.216 142 P CA 0.033 63.118 63.100 -0.026 0.000 0.771 142 P CB 0.925 32.631 31.700 0.011 0.000 0.864 143 V N 3.275 123.178 119.914 -0.018 0.000 2.546 143 V HA 0.072 4.192 4.120 -0.000 0.000 0.284 143 V C 0.821 176.916 176.094 0.003 0.000 1.050 143 V CA -0.537 61.756 62.300 -0.011 0.000 0.981 143 V CB 0.925 32.739 31.823 -0.016 0.000 0.990 143 V HN 0.726 nan 8.190 nan 0.000 0.474 144 c N 4.163 122.768 118.600 0.009 0.000 2.648 144 c HA 0.480 5.050 4.570 -0.000 0.000 0.419 144 c C 1.554 175.646 174.090 0.002 0.000 1.352 144 c CA 0.739 57.074 56.329 0.010 0.000 1.816 144 c CB -0.801 41.716 42.510 0.011 0.000 2.598 144 c HN 1.381 nan 8.230 nan 0.000 0.598 145 G N 2.366 111.168 108.800 0.003 0.000 2.136 145 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.242 145 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.242 145 G C -0.269 174.630 174.900 -0.001 0.000 0.989 145 G CA 0.650 45.750 45.100 -0.000 0.000 0.682 145 G HN 0.751 nan 8.290 nan 0.000 0.522 146 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 146 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481