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 2hnw_1_D DATA FIRST_RESID 7 DATA SEQUENCE VRTCLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPCQS DATA SEQUENCE GQKPcGSGGR cAAAGIccSP DGcHEDPAcD 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.084 176.094 -0.016 0.000 1.182 7 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 7 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 8 R N 0.838 121.329 120.500 -0.016 0.000 2.522 8 R HA 0.476 4.816 4.340 -0.000 0.000 0.284 8 R C 0.290 176.574 176.300 -0.027 0.000 1.032 8 R CA 0.471 56.561 56.100 -0.017 0.000 1.049 8 R CB -0.117 30.176 30.300 -0.012 0.000 0.956 8 R HN 0.948 nan 8.270 nan 0.000 0.422 9 T N 0.564 115.101 114.554 -0.028 0.000 2.856 9 T HA 0.185 4.535 4.350 -0.000 0.000 0.306 9 T C 0.357 175.027 174.700 -0.049 0.000 1.062 9 T CA -0.811 61.266 62.100 -0.039 0.000 1.083 9 T CB 0.193 69.043 68.868 -0.030 0.000 0.984 9 T HN 0.731 nan 8.240 nan 0.000 0.542 10 C N 3.082 122.336 119.300 -0.076 0.000 2.633 10 C HA 0.310 4.770 4.460 -0.000 0.000 0.415 10 C C 1.232 176.188 174.990 -0.056 0.000 1.393 10 C CA -1.471 57.490 59.018 -0.095 0.000 1.700 10 C CB -1.832 25.800 27.740 -0.180 0.000 2.541 10 C HN 0.780 nan 8.230 nan 0.000 0.603 11 L N 5.557 126.758 121.223 -0.037 0.000 2.543 11 L HA 0.172 4.512 4.340 -0.000 0.000 0.285 11 L C -1.432 175.434 176.870 -0.006 0.000 1.236 11 L CA -0.557 54.274 54.840 -0.014 0.000 0.871 11 L CB 0.002 42.060 42.059 -0.001 0.000 1.121 11 L HN 0.520 nan 8.230 nan 0.000 0.501 12 P HA 0.273 nan 4.420 nan 0.000 0.281 12 P C -0.999 176.305 177.300 0.007 0.000 1.249 12 P CA -0.490 62.615 63.100 0.007 0.000 0.810 12 P CB 1.586 33.288 31.700 0.003 0.000 1.008 13 c N -1.663 116.943 118.600 0.010 0.000 3.293 13 c HA 0.913 5.483 4.570 -0.000 0.000 0.362 13 c C 0.634 174.697 174.090 -0.046 0.000 1.539 13 c CA 0.168 56.490 56.329 -0.013 0.000 1.201 13 c CB 0.784 43.297 42.510 0.006 0.000 1.770 13 c HN 0.952 nan 8.230 nan 0.000 0.440 14 G N 0.550 109.276 108.800 -0.124 0.000 2.692 14 G HA2 0.017 3.977 3.960 -0.000 0.000 0.248 14 G HA3 0.017 3.977 3.960 -0.000 0.000 0.248 14 G C -2.912 171.879 174.900 -0.181 0.000 1.340 14 G CA -0.328 44.617 45.100 -0.259 0.000 0.896 14 G HN 0.928 nan 8.290 nan 0.000 0.570 15 P HA 0.314 nan 4.420 nan 0.000 0.255 15 P C 0.996 178.272 177.300 -0.039 0.000 1.173 15 P CA 2.162 65.205 63.100 -0.096 0.000 0.780 15 P CB 0.078 31.748 31.700 -0.049 0.000 0.758 16 G N 3.650 112.430 108.800 -0.034 0.000 2.166 16 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 16 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 16 G C 0.992 175.885 174.900 -0.012 0.000 0.986 16 G CA 0.520 45.611 45.100 -0.016 0.000 0.683 16 G HN 1.007 nan 8.290 nan 0.000 0.527 17 G N -0.732 108.056 108.800 -0.021 0.000 2.175 17 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.265 17 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.265 17 G C 1.155 176.059 174.900 0.006 0.000 0.979 17 G CA 1.566 46.659 45.100 -0.011 0.000 0.663 17 G HN 1.010 nan 8.290 nan 0.000 0.533 18 K N 0.173 120.581 120.400 0.014 0.000 2.147 18 K HA 0.155 4.475 4.320 -0.000 0.000 0.205 18 K C 1.823 178.457 176.600 0.056 0.000 1.049 18 K CA 0.947 57.254 56.287 0.033 0.000 0.936 18 K CB -0.043 32.480 32.500 0.039 0.000 0.722 18 K HN 0.519 nan 8.250 nan 0.000 0.446 19 G N 0.676 109.517 108.800 0.069 0.000 2.461 19 G HA2 0.396 4.356 3.960 -0.000 0.000 0.329 19 G HA3 0.396 4.356 3.960 -0.000 0.000 0.329 19 G C -0.693 174.273 174.900 0.110 0.000 1.170 19 G CA -0.816 44.352 45.100 0.114 0.000 0.935 19 G HN -0.035 nan 8.290 nan 0.000 0.492 20 R N -0.484 120.114 120.500 0.164 0.000 2.787 20 R HA 0.465 4.805 4.340 -0.000 0.000 0.271 20 R C -0.846 175.563 176.300 0.181 0.000 0.993 20 R CA -0.777 55.391 56.100 0.113 0.000 0.993 20 R CB 0.417 30.736 30.300 0.032 0.000 1.155 20 R HN 0.428 nan 8.270 nan 0.000 0.486 21 c N 1.292 119.930 118.600 0.064 0.000 2.593 21 c HA 0.314 4.884 4.570 -0.000 0.000 0.409 21 c C 0.896 174.978 174.090 -0.013 0.000 1.304 21 c CA -0.309 56.076 56.329 0.094 0.000 2.007 21 c CB -1.093 41.439 42.510 0.037 0.000 2.614 21 c HN 0.714 nan 8.230 nan 0.000 0.585 22 F N 1.278 121.243 119.950 0.026 0.000 2.661 22 F HA 0.438 4.965 4.527 -0.000 0.000 0.306 22 F C 1.292 177.101 175.800 0.015 0.000 1.094 22 F CA 0.416 58.426 58.000 0.016 0.000 1.254 22 F CB 0.154 39.161 39.000 0.011 0.000 1.040 22 F HN 0.842 nan 8.300 nan 0.000 0.562 23 G N -0.313 108.570 108.800 0.138 0.000 2.387 23 G HA2 0.234 4.194 3.960 -0.000 0.000 0.294 23 G HA3 0.234 4.194 3.960 -0.000 0.000 0.294 23 G C -2.499 172.441 174.900 0.065 0.000 1.509 23 G CA -0.756 44.396 45.100 0.086 0.000 0.806 23 G HN -0.320 nan 8.290 nan 0.000 0.546 24 P HA 0.009 nan 4.420 nan 0.000 0.231 24 P C 0.980 178.312 177.300 0.054 0.000 1.158 24 P CA 1.382 64.505 63.100 0.040 0.000 0.763 24 P CB 0.678 32.387 31.700 0.015 0.000 0.805 25 S N -1.475 114.263 115.700 0.063 0.000 2.733 25 S HA 0.281 4.751 4.470 -0.000 0.000 0.247 25 S C 0.328 174.982 174.600 0.091 0.000 1.043 25 S CA -0.435 57.806 58.200 0.068 0.000 1.066 25 S CB -0.004 63.229 63.200 0.055 0.000 1.045 25 S HN -0.079 nan 8.310 nan 0.000 0.586 26 I N 1.492 122.130 120.570 0.115 0.000 2.418 26 I HA 0.435 4.604 4.170 -0.000 0.000 0.287 26 I C -0.787 175.451 176.117 0.201 0.000 1.008 26 I CA -0.744 60.644 61.300 0.146 0.000 1.104 26 I CB 1.751 39.834 38.000 0.139 0.000 1.264 26 I HN 0.138 nan 8.210 nan 0.000 0.438 27 c N 7.131 125.864 118.600 0.220 0.000 2.340 27 c HA 0.779 5.349 4.570 -0.000 0.000 0.323 27 c C -0.098 174.179 174.090 0.312 0.000 1.260 27 c CA -0.243 56.239 56.329 0.256 0.000 1.464 27 c CB -0.576 42.035 42.510 0.170 0.000 2.156 27 c HN 0.948 nan 8.230 nan 0.000 0.476 28 c N 3.331 122.090 118.600 0.265 0.000 2.971 28 c HA 1.028 5.598 4.570 -0.000 0.000 0.310 28 c C 0.321 174.512 174.090 0.169 0.000 1.285 28 c CA -0.329 56.080 56.329 0.134 0.000 1.593 28 c CB 1.497 43.898 42.510 -0.182 0.000 2.076 28 c HN 1.184 nan 8.230 nan 0.000 0.472 29 G N 0.388 109.249 108.800 0.101 0.000 2.760 29 G HA2 0.474 4.433 3.960 -0.000 0.000 0.296 29 G HA3 0.474 4.433 3.960 -0.000 0.000 0.296 29 G C -0.563 174.363 174.900 0.044 0.000 1.427 29 G CA -0.414 44.747 45.100 0.102 0.000 1.109 29 G HN 0.730 nan 8.290 nan 0.000 0.553 30 D N 0.789 121.212 120.400 0.038 0.000 2.191 30 D HA -0.166 4.473 4.640 -0.000 0.000 0.195 30 D C 1.872 178.176 176.300 0.007 0.000 1.003 30 D CA 1.741 55.748 54.000 0.012 0.000 0.867 30 D CB 0.497 41.310 40.800 0.022 0.000 0.926 30 D HN 0.551 nan 8.370 nan 0.000 0.450 31 E N -0.078 120.137 120.200 0.026 0.000 2.538 31 E HA 0.079 4.429 4.350 -0.000 0.000 0.207 31 E C 1.294 177.919 176.600 0.040 0.000 1.002 31 E CA -0.002 56.413 56.400 0.024 0.000 0.952 31 E CB -0.082 29.635 29.700 0.028 0.000 1.031 31 E HN 0.347 nan 8.360 nan 0.000 0.476 32 L N -0.277 120.982 121.223 0.059 0.000 2.609 32 L HA 0.334 4.673 4.340 -0.000 0.000 0.230 32 L C 1.116 177.985 176.870 -0.002 0.000 1.064 32 L CA 0.504 55.415 54.840 0.118 0.000 0.873 32 L CB 0.388 42.604 42.059 0.262 0.000 1.139 32 L HN 0.387 nan 8.230 nan 0.000 0.490 33 G N -0.416 108.348 108.800 -0.060 0.000 2.484 33 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.225 33 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.225 33 G C -0.770 173.994 174.900 -0.227 0.000 1.250 33 G CA -0.321 44.669 45.100 -0.183 0.000 0.926 33 G HN 0.108 nan 8.290 nan 0.000 0.581 34 c N -0.289 118.092 118.600 -0.366 0.000 2.397 34 c HA 0.649 5.219 4.570 -0.000 0.000 0.325 34 c C -0.587 173.266 174.090 -0.395 0.000 1.201 34 c CA -0.632 55.530 56.329 -0.278 0.000 1.377 34 c CB 0.098 42.481 42.510 -0.211 0.000 2.038 34 c HN 0.522 nan 8.230 nan 0.000 0.457 35 F N 3.243 123.182 119.950 -0.019 0.000 2.335 35 F HA 0.395 4.922 4.527 -0.000 0.000 0.365 35 F C 0.362 176.164 175.800 0.003 0.000 1.122 35 F CA -0.473 57.524 58.000 -0.004 0.000 1.151 35 F CB 0.780 39.785 39.000 0.008 0.000 1.282 35 F HN 0.211 nan 8.300 nan 0.000 0.513 36 V N 3.369 123.342 119.914 0.099 0.000 2.318 36 V HA 0.467 4.587 4.120 -0.000 0.000 0.271 36 V C 0.834 176.978 176.094 0.083 0.000 1.030 36 V CA -0.106 62.240 62.300 0.077 0.000 0.844 36 V CB 0.558 32.397 31.823 0.027 0.000 1.015 36 V HN 1.039 nan 8.190 nan 0.000 0.460 37 G N 4.021 112.875 108.800 0.090 0.000 2.189 37 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 37 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 37 G C 0.501 175.448 174.900 0.079 0.000 0.975 37 G CA 0.657 45.800 45.100 0.072 0.000 0.644 37 G HN 0.992 nan 8.290 nan 0.000 0.537 38 T N -2.686 111.939 114.554 0.118 0.000 2.729 38 T HA 0.710 5.059 4.350 -0.000 0.000 0.298 38 T C 1.880 176.624 174.700 0.074 0.000 1.013 38 T CA 0.632 62.805 62.100 0.120 0.000 0.957 38 T CB 1.219 70.221 68.868 0.223 0.000 1.130 38 T HN 1.344 nan 8.240 nan 0.000 0.526 39 A N 0.307 123.153 122.820 0.044 0.000 1.902 39 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 39 A C 2.169 179.716 177.584 -0.061 0.000 1.181 39 A CA 1.820 53.855 52.037 -0.005 0.000 0.623 39 A CB -1.290 17.703 19.000 -0.012 0.000 0.818 39 A HN 0.922 nan 8.150 nan 0.000 0.443 40 E N 0.166 120.274 120.200 -0.153 0.000 2.219 40 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 40 E C 1.895 178.377 176.600 -0.197 0.000 0.998 40 E CA 1.266 57.456 56.400 -0.349 0.000 0.818 40 E CB -0.437 28.628 29.700 -1.058 0.000 0.741 40 E HN 0.624 nan 8.360 nan 0.000 0.477 41 A N 0.670 123.460 122.820 -0.051 0.000 2.206 41 A HA 0.041 4.361 4.320 -0.000 0.000 0.211 41 A C 1.921 179.512 177.584 0.012 0.000 1.158 41 A CA 0.262 52.312 52.037 0.022 0.000 0.761 41 A CB -0.616 18.436 19.000 0.086 0.000 0.801 41 A HN 0.364 nan 8.150 nan 0.000 0.473 42 L N -0.141 121.077 121.223 -0.009 0.000 2.151 42 L HA -0.272 4.068 4.340 -0.000 0.000 0.219 42 L C 1.560 178.434 176.870 0.007 0.000 1.083 42 L CA 1.972 56.811 54.840 -0.002 0.000 0.782 42 L CB -0.171 41.876 42.059 -0.020 0.000 0.891 42 L HN 0.475 nan 8.230 nan 0.000 0.439 43 R N -1.339 119.160 120.500 -0.001 0.000 2.568 43 R HA 0.131 4.471 4.340 -0.000 0.000 0.288 43 R C 0.899 177.214 176.300 0.024 0.000 1.077 43 R CA -0.010 56.094 56.100 0.007 0.000 1.102 43 R CB -0.161 30.134 30.300 -0.007 0.000 1.278 43 R HN 0.345 nan 8.270 nan 0.000 0.560 44 c N -0.012 118.611 118.600 0.038 0.000 3.183 44 c HA 0.116 4.686 4.570 -0.000 0.000 0.285 44 c C 1.792 175.920 174.090 0.064 0.000 1.313 44 c CA -0.304 56.054 56.329 0.048 0.000 1.711 44 c CB 0.035 42.579 42.510 0.057 0.000 2.135 44 c HN 0.538 nan 8.230 nan 0.000 0.651 45 Q N 1.151 120.995 119.800 0.075 0.000 2.500 45 Q HA -0.157 4.183 4.340 -0.000 0.000 0.213 45 Q C 1.780 177.895 176.000 0.193 0.000 0.974 45 Q CA 0.711 56.582 55.803 0.114 0.000 0.918 45 Q CB -0.014 28.790 28.738 0.111 0.000 0.980 45 Q HN 0.724 nan 8.270 nan 0.000 0.505 46 E N 1.530 121.817 120.200 0.144 0.000 2.152 46 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 46 E C 1.300 178.022 176.600 0.203 0.000 0.983 46 E CA 0.494 57.002 56.400 0.180 0.000 0.818 46 E CB 0.262 30.010 29.700 0.079 0.000 0.758 46 E HN 0.383 nan 8.360 nan 0.000 0.467 47 E N 0.174 120.437 120.200 0.104 0.000 2.401 47 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 47 E C 1.106 177.709 176.600 0.006 0.000 1.023 47 E CA 0.540 56.970 56.400 0.050 0.000 0.859 47 E CB -0.302 29.408 29.700 0.017 0.000 0.780 47 E HN 0.353 nan 8.360 nan 0.000 0.523 48 N N -0.557 118.126 118.700 -0.028 0.000 2.521 48 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 48 N C 0.125 175.280 175.510 -0.592 0.000 1.146 48 N CA 0.331 53.187 53.050 -0.324 0.000 0.893 48 N CB 0.245 38.452 38.487 -0.466 0.000 0.975 48 N HN 0.194 nan 8.380 nan 0.000 0.451 49 Y N -1.093 119.206 120.300 -0.002 0.000 2.666 49 Y HA 0.244 4.794 4.550 -0.000 0.000 0.260 49 Y C -0.127 175.770 175.900 -0.005 0.000 1.089 49 Y CA -0.491 57.607 58.100 -0.003 0.000 1.246 49 Y CB 0.580 39.039 38.460 -0.002 0.000 1.353 49 Y HN -0.031 nan 8.280 nan 0.000 0.558 50 L N -3.204 118.087 121.223 0.113 0.000 3.313 50 L HA 0.598 4.938 4.340 -0.000 0.000 0.339 50 L C -2.987 173.898 176.870 0.025 0.000 1.309 50 L CA -1.761 53.116 54.840 0.062 0.000 0.867 50 L CB -0.378 41.717 42.059 0.060 0.000 1.316 50 L HN -0.305 nan 8.230 nan 0.000 0.604 51 P HA 0.026 nan 4.420 nan 0.000 0.270 51 P C 0.820 178.110 177.300 -0.017 0.000 1.181 51 P CA 0.979 64.070 63.100 -0.016 0.000 0.767 51 P CB 0.368 32.047 31.700 -0.034 0.000 0.799 52 S N 1.496 117.182 115.700 -0.023 0.000 3.175 52 S HA -0.170 4.300 4.470 -0.000 0.000 0.637 52 S C -2.310 172.271 174.600 -0.032 0.000 2.824 52 S CA 0.450 58.634 58.200 -0.026 0.000 3.014 52 S CB -2.223 60.965 63.200 -0.021 0.000 0.331 52 S HN 0.684 nan 8.310 nan 0.000 1.796 53 P HA -0.139 nan 4.420 nan 0.000 0.054 53 P C -0.130 177.140 177.300 -0.049 0.000 0.727 53 P CA 0.533 63.611 63.100 -0.038 0.000 1.037 53 P CB -1.382 30.303 31.700 -0.025 0.000 1.829 54 C N 2.503 121.758 119.300 -0.075 0.000 2.574 54 C HA 0.268 4.728 4.460 -0.000 0.000 0.335 54 C C 1.238 176.182 174.990 -0.076 0.000 1.493 54 C CA -0.368 58.597 59.018 -0.089 0.000 2.217 54 C CB 0.728 28.378 27.740 -0.150 0.000 2.056 54 C HN 0.437 nan 8.230 nan 0.000 0.607 55 Q N 0.598 120.355 119.800 -0.072 0.000 2.773 55 Q HA 0.146 4.486 4.340 -0.000 0.000 0.373 55 Q C 0.892 176.857 176.000 -0.058 0.000 0.940 55 Q CA 0.065 55.837 55.803 -0.053 0.000 1.015 55 Q CB 0.884 29.601 28.738 -0.035 0.000 1.349 55 Q HN 0.931 nan 8.270 nan 0.000 0.413 56 S N -1.466 114.185 115.700 -0.083 0.000 2.446 56 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 56 S C 1.549 176.132 174.600 -0.027 0.000 1.016 56 S CA 0.693 58.846 58.200 -0.078 0.000 0.943 56 S CB -0.026 63.079 63.200 -0.158 0.000 0.786 56 S HN 0.615 nan 8.310 nan 0.000 0.508 57 G N 1.207 109.994 108.800 -0.021 0.000 2.200 57 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.268 57 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.268 57 G C -0.001 174.909 174.900 0.017 0.000 0.986 57 G CA 0.543 45.643 45.100 -0.001 0.000 0.677 57 G HN 0.566 nan 8.290 nan 0.000 0.532 58 Q N 0.214 120.033 119.800 0.031 0.000 2.327 58 Q HA 0.277 4.617 4.340 -0.000 0.000 0.254 58 Q C 0.833 176.868 176.000 0.059 0.000 0.952 58 Q CA -0.180 55.662 55.803 0.066 0.000 0.884 58 Q CB 0.998 29.819 28.738 0.138 0.000 1.224 58 Q HN 0.561 nan 8.270 nan 0.000 0.422 59 K N 3.061 123.492 120.400 0.051 0.000 2.455 59 K HA 0.017 4.337 4.320 -0.000 0.000 0.269 59 K C -2.111 174.518 176.600 0.049 0.000 0.972 59 K CA -0.733 55.578 56.287 0.040 0.000 0.938 59 K CB 0.153 32.672 32.500 0.031 0.000 0.931 59 K HN 0.345 nan 8.250 nan 0.000 0.507 60 P HA 0.280 nan 4.420 nan 0.000 0.283 60 P C -0.921 176.404 177.300 0.042 0.000 1.271 60 P CA -0.666 62.461 63.100 0.045 0.000 0.841 60 P CB 0.977 32.699 31.700 0.037 0.000 1.122 61 c N -3.495 115.135 118.600 0.050 0.000 3.295 61 c HA 0.817 5.387 4.570 -0.000 0.000 0.341 61 c C 1.174 175.317 174.090 0.088 0.000 1.418 61 c CA 0.183 56.546 56.329 0.057 0.000 1.240 61 c CB 0.704 43.236 42.510 0.037 0.000 1.562 61 c HN 0.896 nan 8.230 nan 0.000 0.457 62 G N 1.057 109.933 108.800 0.127 0.000 2.685 62 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.329 62 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.329 62 G C 0.188 175.139 174.900 0.085 0.000 1.271 62 G CA 1.098 46.288 45.100 0.149 0.000 1.003 62 G HN 2.481 nan 8.290 nan 0.000 0.549 63 S N -0.042 115.711 115.700 0.089 0.000 2.721 63 S HA 0.596 5.066 4.470 -0.000 0.000 0.264 63 S C 0.797 175.434 174.600 0.062 0.000 1.161 63 S CA 0.957 59.191 58.200 0.057 0.000 1.113 63 S CB 0.475 63.697 63.200 0.037 0.000 1.079 63 S HN 2.728 nan 8.310 nan 0.000 0.479 64 G N 3.097 111.929 108.800 0.054 0.000 2.184 64 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.264 64 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.264 64 G C 0.539 175.480 174.900 0.069 0.000 0.975 64 G CA 0.127 45.257 45.100 0.051 0.000 0.642 64 G HN 1.267 nan 8.290 nan 0.000 0.536 65 G N -0.855 107.997 108.800 0.086 0.000 2.441 65 G HA2 0.719 4.679 3.960 -0.000 0.000 0.334 65 G HA3 0.719 4.679 3.960 -0.000 0.000 0.334 65 G C -0.165 174.797 174.900 0.103 0.000 1.161 65 G CA -0.714 44.448 45.100 0.104 0.000 0.935 65 G HN 0.326 nan 8.290 nan 0.000 0.488 66 R N -0.712 119.886 120.500 0.163 0.000 2.919 66 R HA 0.415 4.755 4.340 -0.000 0.000 0.260 66 R C -0.959 175.437 176.300 0.160 0.000 1.067 66 R CA -0.736 55.470 56.100 0.177 0.000 1.003 66 R CB 1.133 31.574 30.300 0.235 0.000 1.192 66 R HN 0.478 nan 8.270 nan 0.000 0.488 67 c N 1.949 120.618 118.600 0.115 0.000 2.540 67 c HA 0.286 4.856 4.570 -0.000 0.000 0.377 67 c C 1.848 175.921 174.090 -0.028 0.000 1.274 67 c CA -0.070 56.262 56.329 0.004 0.000 1.718 67 c CB -0.580 41.935 42.510 0.008 0.000 2.391 67 c HN 0.846 nan 8.230 nan 0.000 0.565 68 A N 3.603 126.182 122.820 -0.402 0.000 1.850 68 A HA 0.535 4.855 4.320 -0.000 0.000 0.212 68 A C 1.125 178.527 177.584 -0.304 0.000 1.208 68 A CA 1.381 52.926 52.037 -0.819 0.000 0.609 68 A CB -0.210 18.000 19.000 -1.317 0.000 0.860 68 A HN 0.991 nan 8.150 nan 0.000 0.448 69 A N -2.145 120.532 122.820 -0.238 0.000 2.504 69 A HA 0.717 5.037 4.320 -0.000 0.000 0.285 69 A C 0.174 177.698 177.584 -0.100 0.000 1.261 69 A CA -0.176 51.785 52.037 -0.126 0.000 0.741 69 A CB -0.120 18.802 19.000 -0.129 0.000 1.327 69 A HN 1.590 nan 8.150 nan 0.000 0.441 70 A N -0.597 122.183 122.820 -0.068 0.000 2.566 70 A HA 0.441 4.761 4.320 -0.000 0.000 0.245 70 A C 1.578 179.122 177.584 -0.066 0.000 1.056 70 A CA 1.114 53.119 52.037 -0.054 0.000 0.757 70 A CB -1.227 17.749 19.000 -0.040 0.000 0.979 70 A HN 2.764 nan 8.150 nan 0.000 0.508 71 G N 1.427 110.193 108.800 -0.056 0.000 2.269 71 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.277 71 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.277 71 G C 0.011 174.861 174.900 -0.083 0.000 1.008 71 G CA 0.934 46.001 45.100 -0.055 0.000 0.774 71 G HN 1.004 nan 8.290 nan 0.000 0.511 72 I N -0.454 120.042 120.570 -0.124 0.000 2.478 72 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 72 I C 0.023 175.983 176.117 -0.262 0.000 1.042 72 I CA -0.961 60.226 61.300 -0.189 0.000 1.067 72 I CB 1.965 39.845 38.000 -0.199 0.000 1.233 72 I HN 0.145 nan 8.210 nan 0.000 0.431 73 c N 6.727 125.103 118.600 -0.373 0.000 2.329 73 c HA 0.769 5.339 4.570 -0.000 0.000 0.329 73 c C 0.076 173.868 174.090 -0.497 0.000 1.275 73 c CA -0.146 55.933 56.329 -0.417 0.000 1.726 73 c CB -0.361 41.887 42.510 -0.437 0.000 2.291 73 c HN 0.926 nan 8.230 nan 0.000 0.514 74 c N 3.857 122.272 118.600 -0.308 0.000 2.707 74 c HA 0.944 5.514 4.570 -0.000 0.000 0.313 74 c C 0.157 174.275 174.090 0.048 0.000 1.209 74 c CA -0.327 55.894 56.329 -0.181 0.000 1.635 74 c CB 1.491 43.827 42.510 -0.291 0.000 2.206 74 c HN 1.042 nan 8.230 nan 0.000 0.485 75 S N 1.208 116.966 115.700 0.095 0.000 2.697 75 S HA 0.635 5.105 4.470 -0.000 0.000 0.289 75 S C -2.425 172.253 174.600 0.130 0.000 1.149 75 S CA -0.875 57.407 58.200 0.135 0.000 0.850 75 S CB 1.610 64.875 63.200 0.107 0.000 1.151 75 S HN 0.512 nan 8.310 nan 0.000 0.491 76 P HA 0.017 nan 4.420 nan 0.000 0.225 76 P C 0.096 177.437 177.300 0.069 0.000 1.148 76 P CA 1.037 64.189 63.100 0.086 0.000 0.779 76 P CB -0.105 31.628 31.700 0.054 0.000 0.780 77 D N -0.525 119.914 120.400 0.065 0.000 2.348 77 D HA 0.201 4.841 4.640 -0.000 0.000 0.211 77 D C 1.459 177.793 176.300 0.057 0.000 0.998 77 D CA 0.809 54.841 54.000 0.054 0.000 0.873 77 D CB 0.729 41.557 40.800 0.048 0.000 0.925 77 D HN 0.242 nan 8.370 nan 0.000 0.524 78 G N -1.030 107.809 108.800 0.065 0.000 2.345 78 G HA2 0.271 4.231 3.960 -0.000 0.000 0.285 78 G HA3 0.271 4.231 3.960 -0.000 0.000 0.285 78 G C -1.565 173.358 174.900 0.038 0.000 1.297 78 G CA -0.564 44.569 45.100 0.054 0.000 0.875 78 G HN 0.179 nan 8.290 nan 0.000 0.506 79 c N 0.399 119.011 118.600 0.021 0.000 3.080 79 c HA 1.037 5.607 4.570 -0.000 0.000 0.307 79 c C -0.628 173.475 174.090 0.021 0.000 1.311 79 c CA -0.641 55.645 56.329 -0.072 0.000 1.533 79 c CB 1.484 43.911 42.510 -0.139 0.000 1.970 79 c HN 1.176 nan 8.230 nan 0.000 0.467 80 H N -1.201 117.837 119.070 -0.052 0.000 3.042 80 H HA 0.414 4.970 4.556 -0.000 0.000 0.346 80 H C -1.450 173.850 175.328 -0.047 0.000 1.294 80 H CA -0.570 55.452 56.048 -0.043 0.000 1.141 80 H CB 0.592 30.337 29.762 -0.028 0.000 1.872 80 H HN 0.541 nan 8.280 nan 0.000 0.541 81 E N 1.574 121.831 120.200 0.096 0.000 2.415 81 E HA 0.129 4.479 4.350 -0.000 0.000 0.263 81 E C -0.586 176.060 176.600 0.077 0.000 0.995 81 E CA 0.644 57.064 56.400 0.033 0.000 0.915 81 E CB 0.713 30.429 29.700 0.027 0.000 0.951 81 E HN 0.522 nan 8.360 nan 0.000 0.449 82 D N 3.184 123.591 120.400 0.012 0.000 2.738 82 D HA 0.127 4.767 4.640 -0.000 0.000 0.218 82 D C -2.086 174.213 176.300 -0.001 0.000 1.345 82 D CA -1.678 52.340 54.000 0.030 0.000 0.943 82 D CB 1.756 42.566 40.800 0.016 0.000 1.514 82 D HN 0.029 nan 8.370 nan 0.000 0.585 83 P HA -0.087 nan 4.420 nan 0.000 0.217 83 P C 1.198 178.498 177.300 -0.001 0.000 1.151 83 P CA 0.684 63.784 63.100 -0.000 0.000 0.828 83 P CB 0.239 31.941 31.700 0.004 0.000 0.788 84 A N -0.239 122.585 122.820 0.006 0.000 2.093 84 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 84 A C 1.794 179.378 177.584 0.001 0.000 1.162 84 A CA 1.421 53.462 52.037 0.007 0.000 0.655 84 A CB -1.706 17.303 19.000 0.016 0.000 0.805 84 A HN 0.320 nan 8.150 nan 0.000 0.461 85 c N 1.295 119.888 118.600 -0.011 0.000 2.365 85 c HA 0.331 4.901 4.570 -0.000 0.000 0.386 85 c C 0.095 174.173 174.090 -0.019 0.000 1.357 85 c CA -1.207 55.110 56.329 -0.019 0.000 1.747 85 c CB -1.988 40.495 42.510 -0.046 0.000 2.487 85 c HN 0.424 nan 8.230 nan 0.000 0.585 86 D N 0.000 120.394 120.400 -0.010 0.000 6.856 86 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 86 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 86 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683