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 3fd7_1_B DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN IMSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFAVTcE NQAPVHFVGV DATA SEQUENCE GS 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.437 176.300 0.229 0.000 2.045 2 D CA 0.000 54.073 54.000 0.122 0.000 0.868 2 D CB 0.000 40.858 40.800 0.097 0.000 0.688 3 W N 0.346 121.666 121.300 0.033 0.000 2.358 3 W HA -0.166 4.488 4.660 -0.011 0.000 0.303 3 W C 1.259 177.845 176.519 0.112 0.000 1.208 3 W CA 0.645 58.025 57.345 0.059 0.000 1.274 3 W CB -0.017 29.452 29.460 0.015 0.000 1.138 3 W HN 0.413 nan 8.180 nan 0.000 0.515 4 L N 1.454 122.657 121.223 -0.033 0.000 2.046 4 L HA -0.190 4.144 4.340 -0.010 0.000 0.208 4 L C 2.381 179.158 176.870 -0.155 0.000 1.077 4 L CA 2.771 57.498 54.840 -0.187 0.000 0.747 4 L CB -1.144 40.872 42.059 -0.072 0.000 0.896 4 L HN -0.195 nan 8.230 nan 0.000 0.432 5 T N -0.982 113.539 114.554 -0.056 0.000 2.857 5 T HA -0.153 4.191 4.350 -0.010 0.000 0.266 5 T C 1.637 176.298 174.700 -0.065 0.000 1.048 5 T CA 1.392 63.446 62.100 -0.076 0.000 1.139 5 T CB -0.513 68.320 68.868 -0.059 0.000 0.874 5 T HN 0.367 nan 8.240 nan 0.000 0.455 6 F N 2.046 121.943 119.950 -0.089 0.000 2.126 6 F HA -0.186 4.336 4.527 -0.008 0.000 0.299 6 F C 2.520 178.277 175.800 -0.071 0.000 1.096 6 F CA 1.448 59.465 58.000 0.029 0.000 1.255 6 F CB -0.248 38.871 39.000 0.200 0.000 0.997 6 F HN 0.124 nan 8.300 nan 0.000 0.479 7 Q N 0.192 119.929 119.800 -0.105 0.000 2.084 7 Q HA -0.232 4.102 4.340 -0.010 0.000 0.202 7 Q C 2.165 178.060 176.000 -0.175 0.000 0.978 7 Q CA 1.945 57.598 55.803 -0.251 0.000 0.844 7 Q CB -0.242 28.173 28.738 -0.538 0.000 0.898 7 Q HN 0.447 nan 8.270 nan 0.000 0.426 8 K N 0.700 120.991 120.400 -0.181 0.000 2.097 8 K HA -0.137 4.177 4.320 -0.010 0.000 0.206 8 K C 1.928 178.450 176.600 -0.130 0.000 1.049 8 K CA 1.106 57.311 56.287 -0.137 0.000 0.933 8 K CB 0.015 32.417 32.500 -0.163 0.000 0.717 8 K HN 0.080 nan 8.250 nan 0.000 0.442 9 K N -0.587 119.624 120.400 -0.314 0.000 2.243 9 K HA -0.024 4.290 4.320 -0.010 0.000 0.201 9 K C 1.222 177.323 176.600 -0.832 0.000 1.051 9 K CA 0.816 56.794 56.287 -0.515 0.000 0.970 9 K CB 0.247 32.256 32.500 -0.819 0.000 0.755 9 K HN 0.262 nan 8.250 nan 0.000 0.465 10 H N -1.363 117.469 119.070 -0.398 0.000 3.398 10 H HA 0.208 4.757 4.556 -0.012 0.000 0.260 10 H C -0.257 174.966 175.328 -0.174 0.000 1.189 10 H CA -0.219 55.515 56.048 -0.523 0.000 1.145 10 H CB 1.174 30.372 29.762 -0.940 0.000 1.599 10 H HN -0.063 nan 8.280 nan 0.000 0.615 11 I N 2.043 122.646 120.570 0.056 0.000 2.336 11 I HA 0.196 4.360 4.170 -0.010 0.000 0.292 11 I C 0.614 176.837 176.117 0.177 0.000 0.991 11 I CA 0.024 61.409 61.300 0.142 0.000 1.227 11 I CB 1.828 39.891 38.000 0.105 0.000 1.366 11 I HN -0.072 nan 8.210 nan 0.000 0.466 12 T N 4.443 119.128 114.554 0.218 0.000 2.856 12 T HA 0.293 4.637 4.350 -0.010 0.000 0.283 12 T C 0.795 175.623 174.700 0.214 0.000 1.008 12 T CA -0.664 61.529 62.100 0.155 0.000 0.997 12 T CB 0.789 69.693 68.868 0.061 0.000 0.992 12 T HN 0.669 nan 8.240 nan 0.000 0.454 13 N N 2.221 120.999 118.700 0.129 0.000 2.322 13 N HA 0.146 4.880 4.740 -0.010 0.000 0.194 13 N C 0.059 175.681 175.510 0.186 0.000 1.126 13 N CA -0.239 52.916 53.050 0.175 0.000 0.845 13 N CB 0.521 39.056 38.487 0.081 0.000 0.976 13 N HN 0.462 nan 8.380 nan 0.000 0.475 14 T N -0.526 114.025 114.554 -0.005 0.000 2.956 14 T HA 0.296 4.640 4.350 -0.010 0.000 0.312 14 T C 0.587 174.928 174.700 -0.598 0.000 1.151 14 T CA -0.919 61.005 62.100 -0.293 0.000 1.024 14 T CB 1.343 70.089 68.868 -0.204 0.000 1.140 14 T HN 0.257 nan 8.240 nan 0.000 0.473 15 R N 1.972 121.891 120.500 -0.968 0.000 2.193 15 R HA 0.104 4.438 4.340 -0.010 0.000 0.213 15 R C -0.404 175.716 176.300 -0.300 0.000 1.055 15 R CA 0.656 56.331 56.100 -0.708 0.000 0.995 15 R CB -0.087 29.713 30.300 -0.832 0.000 0.893 15 R HN 0.428 nan 8.270 nan 0.000 0.459 16 D N 2.754 122.985 120.400 -0.282 0.000 2.741 16 D HA 0.135 4.769 4.640 -0.010 0.000 0.233 16 D C -0.435 175.734 176.300 -0.219 0.000 1.160 16 D CA -0.145 53.742 54.000 -0.189 0.000 1.003 16 D CB 1.059 41.771 40.800 -0.146 0.000 1.064 16 D HN -0.063 nan 8.370 nan 0.000 0.503 17 V N 1.513 121.261 119.914 -0.277 0.000 2.599 17 V HA -0.124 3.990 4.120 -0.010 0.000 0.300 17 V C 1.077 176.980 176.094 -0.318 0.000 1.034 17 V CA 0.091 62.146 62.300 -0.409 0.000 1.115 17 V CB 0.860 32.282 31.823 -0.668 0.000 0.934 17 V HN 0.285 nan 8.190 nan 0.000 0.485 18 D N 3.745 123.963 120.400 -0.303 0.000 2.608 18 D HA 0.104 4.738 4.640 -0.010 0.000 0.224 18 D C 1.099 177.262 176.300 -0.229 0.000 1.123 18 D CA -0.056 53.819 54.000 -0.208 0.000 1.030 18 D CB -0.064 40.641 40.800 -0.158 0.000 1.093 18 D HN 0.616 nan 8.370 nan 0.000 0.497 19 c N 1.372 119.834 118.600 -0.229 0.000 2.385 19 c HA -0.172 4.392 4.570 -0.010 0.000 0.275 19 c C 2.064 176.049 174.090 -0.175 0.000 1.207 19 c CA 0.592 56.759 56.329 -0.271 0.000 1.760 19 c CB -0.423 41.983 42.510 -0.175 0.000 2.051 19 c HN 0.569 nan 8.230 nan 0.000 0.467 20 D N 0.340 120.731 120.400 -0.014 0.000 2.219 20 D HA -0.065 4.569 4.640 -0.010 0.000 0.205 20 D C 1.951 178.271 176.300 0.033 0.000 0.970 20 D CA 0.942 54.995 54.000 0.089 0.000 0.851 20 D CB -0.464 40.384 40.800 0.080 0.000 0.943 20 D HN 0.530 nan 8.370 nan 0.000 0.488 21 N N 0.116 118.801 118.700 -0.026 0.000 2.368 21 N HA 0.029 4.763 4.740 -0.010 0.000 0.178 21 N C 1.951 177.447 175.510 -0.024 0.000 1.021 21 N CA 0.022 53.060 53.050 -0.019 0.000 0.875 21 N CB 0.194 38.662 38.487 -0.032 0.000 1.020 21 N HN 0.205 nan 8.380 nan 0.000 0.433 22 I N 0.954 121.474 120.570 -0.084 0.000 2.315 22 I HA -0.134 4.030 4.170 -0.010 0.000 0.248 22 I C 1.644 177.779 176.117 0.029 0.000 1.117 22 I CA 0.900 62.174 61.300 -0.042 0.000 1.404 22 I CB 0.144 38.040 38.000 -0.172 0.000 1.071 22 I HN -0.009 nan 8.210 nan 0.000 0.419 23 M N 0.136 119.642 119.600 -0.157 0.000 2.476 23 M HA -0.070 4.404 4.480 -0.010 0.000 0.262 23 M C 2.263 178.600 176.300 0.061 0.000 1.079 23 M CA 1.242 56.429 55.300 -0.187 0.000 1.104 23 M CB -1.139 31.035 32.600 -0.711 0.000 1.409 23 M HN 0.391 nan 8.290 nan 0.000 0.467 24 S N -0.906 114.846 115.700 0.087 0.000 2.575 24 S HA 0.020 4.484 4.470 -0.010 0.000 0.215 24 S C 1.008 175.668 174.600 0.101 0.000 0.966 24 S CA -0.046 58.221 58.200 0.111 0.000 0.911 24 S CB -0.920 62.337 63.200 0.095 0.000 0.780 24 S HN 0.529 nan 8.310 nan 0.000 0.514 25 T N 0.657 115.279 114.554 0.113 0.000 2.813 25 T HA 0.278 4.622 4.350 -0.010 0.000 0.297 25 T C 0.959 175.697 174.700 0.064 0.000 1.036 25 T CA -0.510 61.637 62.100 0.078 0.000 1.044 25 T CB 0.293 69.203 68.868 0.070 0.000 0.993 25 T HN 0.054 nan 8.240 nan 0.000 0.535 26 N N 0.094 118.810 118.700 0.027 0.000 2.205 26 N HA -0.091 4.643 4.740 -0.010 0.000 0.186 26 N C 1.626 177.142 175.510 0.008 0.000 1.015 26 N CA 0.634 53.705 53.050 0.035 0.000 0.862 26 N CB -0.769 37.720 38.487 0.003 0.000 0.986 26 N HN 0.571 nan 8.380 nan 0.000 0.429 27 L N -0.236 120.893 121.223 -0.157 0.000 2.079 27 L HA -0.081 4.253 4.340 -0.010 0.000 0.210 27 L C 1.232 177.766 176.870 -0.561 0.000 1.081 27 L CA 1.706 56.288 54.840 -0.430 0.000 0.752 27 L CB -0.354 41.255 42.059 -0.749 0.000 0.896 27 L HN 0.009 nan 8.230 nan 0.000 0.433 28 F N -1.262 118.610 119.950 -0.129 0.000 2.717 28 F HA 0.171 4.692 4.527 -0.010 0.000 0.297 28 F C 0.798 176.184 175.800 -0.689 0.000 1.113 28 F CA 0.155 57.920 58.000 -0.392 0.000 1.319 28 F CB -0.749 38.084 39.000 -0.278 0.000 1.097 28 F HN 0.410 nan 8.300 nan 0.000 0.595 29 H N -2.584 116.560 119.070 0.124 0.000 2.594 29 H HA -0.285 4.264 4.556 -0.012 0.000 0.316 29 H C 0.658 176.060 175.328 0.122 0.000 1.107 29 H CA -0.444 55.657 56.048 0.090 0.000 1.133 29 H CB -2.893 26.896 29.762 0.045 0.000 1.459 29 H HN 0.271 nan 8.280 nan 0.000 0.411 30 c N -1.040 117.633 118.600 0.122 0.000 4.356 30 c HA -0.266 4.298 4.570 -0.010 0.000 0.296 30 c C 1.466 175.669 174.090 0.188 0.000 1.424 30 c CA 1.014 57.466 56.329 0.204 0.000 2.000 30 c CB -2.293 40.323 42.510 0.176 0.000 1.262 30 c HN 1.036 nan 8.230 nan 0.000 0.789 31 K N 0.485 120.916 120.400 0.051 0.000 2.336 31 K HA 0.186 4.500 4.320 -0.010 0.000 0.262 31 K C 0.709 177.405 176.600 0.160 0.000 0.992 31 K CA 0.385 56.708 56.287 0.059 0.000 0.927 31 K CB 0.718 33.166 32.500 -0.085 0.000 0.956 31 K HN 0.217 nan 8.250 nan 0.000 0.495 32 D N 0.248 120.723 120.400 0.126 0.000 2.224 32 D HA -0.075 4.559 4.640 -0.010 0.000 0.205 32 D C 0.041 176.444 176.300 0.172 0.000 0.965 32 D CA 1.418 55.500 54.000 0.137 0.000 0.852 32 D CB 0.174 41.018 40.800 0.073 0.000 0.947 32 D HN 0.508 nan 8.370 nan 0.000 0.494 33 K N -0.075 120.376 120.400 0.085 0.000 2.543 33 K HA 0.345 4.659 4.320 -0.010 0.000 0.255 33 K C -1.948 174.579 176.600 -0.121 0.000 0.934 33 K CA -0.606 55.689 56.287 0.014 0.000 0.810 33 K CB 1.866 34.378 32.500 0.020 0.000 1.315 33 K HN -0.211 nan 8.250 nan 0.000 0.433 34 N N 0.851 119.398 118.700 -0.255 0.000 2.260 34 N HA 0.343 5.077 4.740 -0.010 0.000 0.293 34 N C -1.910 173.256 175.510 -0.574 0.000 1.058 34 N CA -0.351 52.402 53.050 -0.494 0.000 0.824 34 N CB 2.308 40.299 38.487 -0.827 0.000 1.551 34 N HN 0.384 nan 8.380 nan 0.000 0.475 35 T N 3.145 117.281 114.554 -0.697 0.000 2.744 35 T HA 0.400 4.744 4.350 -0.010 0.000 0.291 35 T C -0.778 173.501 174.700 -0.701 0.000 0.957 35 T CA 0.018 61.746 62.100 -0.621 0.000 1.002 35 T CB -0.234 68.170 68.868 -0.774 0.000 0.919 35 T HN 0.246 nan 8.240 nan 0.000 0.468 36 F N 3.075 122.878 119.950 -0.245 0.000 2.415 36 F HA 0.505 5.024 4.527 -0.013 0.000 0.348 36 F C 0.479 176.255 175.800 -0.039 0.000 1.119 36 F CA -1.131 56.773 58.000 -0.161 0.000 1.069 36 F CB 0.758 39.662 39.000 -0.161 0.000 1.124 36 F HN 0.374 nan 8.300 nan 0.000 0.472 37 I N 4.231 124.882 120.570 0.135 0.000 2.304 37 I HA 0.071 4.235 4.170 -0.010 0.000 0.291 37 I C -0.795 175.536 176.117 0.358 0.000 1.018 37 I CA -0.778 60.644 61.300 0.204 0.000 1.260 37 I CB 0.566 38.610 38.000 0.072 0.000 1.390 37 I HN 0.486 nan 8.210 nan 0.000 0.475 38 Y N 7.297 127.767 120.300 0.282 0.000 2.636 38 Y HA 0.487 5.032 4.550 -0.010 0.000 0.341 38 Y C 0.057 176.084 175.900 0.211 0.000 1.169 38 Y CA -0.295 57.909 58.100 0.173 0.000 1.498 38 Y CB 0.213 38.683 38.460 0.017 0.000 1.362 38 Y HN 0.589 nan 8.280 nan 0.000 0.494 39 S N 5.199 120.960 115.700 0.101 0.000 2.552 39 S HA 0.556 5.019 4.470 -0.010 0.000 0.272 39 S C -1.081 173.582 174.600 0.104 0.000 1.150 39 S CA -1.007 57.267 58.200 0.125 0.000 0.849 39 S CB 1.000 64.465 63.200 0.442 0.000 1.113 39 S HN 0.694 nan 8.310 nan 0.000 0.458 40 R N 2.255 122.806 120.500 0.084 0.000 2.679 40 R HA 0.184 4.518 4.340 -0.010 0.000 0.268 40 R C -1.605 174.824 176.300 0.215 0.000 1.044 40 R CA -1.151 55.018 56.100 0.114 0.000 1.105 40 R CB 0.149 30.502 30.300 0.087 0.000 0.989 40 R HN 0.476 nan 8.270 nan 0.000 0.447 41 P HA -0.113 nan 4.420 nan 0.000 0.221 41 P C 0.277 177.814 177.300 0.396 0.000 1.150 41 P CA 1.110 64.429 63.100 0.366 0.000 0.800 41 P CB 0.299 32.201 31.700 0.337 0.000 0.787 42 E N 0.615 120.972 120.200 0.263 0.000 2.049 42 E HA -0.157 4.187 4.350 -0.010 0.000 0.198 42 E C -0.434 176.261 176.600 0.158 0.000 1.007 42 E CA 2.117 58.627 56.400 0.183 0.000 0.809 42 E CB -2.152 27.622 29.700 0.123 0.000 0.749 42 E HN 0.429 nan 8.360 nan 0.000 0.450 43 P HA -0.075 nan 4.420 nan 0.000 0.221 43 P C 1.263 178.749 177.300 0.309 0.000 1.150 43 P CA 0.934 64.177 63.100 0.237 0.000 0.800 43 P CB 0.170 32.036 31.700 0.276 0.000 0.787 44 V N 1.155 121.271 119.914 0.337 0.000 2.307 44 V HA -0.189 3.925 4.120 -0.010 0.000 0.245 44 V C 2.815 178.925 176.094 0.027 0.000 1.045 44 V CA 1.823 64.270 62.300 0.246 0.000 1.024 44 V CB -1.125 30.947 31.823 0.415 0.000 0.651 44 V HN 0.117 nan 8.190 nan 0.000 0.449 45 K N 0.282 120.622 120.400 -0.101 0.000 2.097 45 K HA -0.156 4.158 4.320 -0.010 0.000 0.206 45 K C 2.087 178.491 176.600 -0.327 0.000 1.049 45 K CA 1.454 57.386 56.287 -0.592 0.000 0.933 45 K CB -0.299 31.737 32.500 -0.772 0.000 0.717 45 K HN 0.452 nan 8.250 nan 0.000 0.442 46 A N 0.965 123.705 122.820 -0.133 0.000 2.172 46 A HA -0.084 4.229 4.320 -0.010 0.000 0.216 46 A C 1.839 179.376 177.584 -0.079 0.000 1.154 46 A CA 0.865 52.850 52.037 -0.087 0.000 0.701 46 A CB -0.537 18.455 19.000 -0.014 0.000 0.789 46 A HN 0.321 nan 8.150 nan 0.000 0.465 47 I N -0.912 119.610 120.570 -0.080 0.000 2.248 47 I HA -0.329 3.835 4.170 -0.010 0.000 0.248 47 I C 1.478 177.518 176.117 -0.127 0.000 1.107 47 I CA 1.096 62.339 61.300 -0.095 0.000 1.373 47 I CB -0.234 37.682 38.000 -0.138 0.000 1.055 47 I HN 0.365 nan 8.210 nan 0.000 0.418 48 c N 0.434 118.930 118.600 -0.173 0.000 2.780 48 c HA 0.123 4.687 4.570 -0.010 0.000 0.287 48 c C 1.205 175.205 174.090 -0.150 0.000 1.288 48 c CA -0.899 55.328 56.329 -0.170 0.000 1.713 48 c CB -1.546 40.830 42.510 -0.224 0.000 1.955 48 c HN 0.255 nan 8.230 nan 0.000 0.613 49 K N 1.423 121.745 120.400 -0.131 0.000 2.473 49 K HA 0.227 4.541 4.320 -0.010 0.000 0.277 49 K C 1.273 177.822 176.600 -0.085 0.000 1.052 49 K CA 1.362 57.585 56.287 -0.108 0.000 1.114 49 K CB -0.196 32.255 32.500 -0.082 0.000 0.869 49 K HN 0.573 nan 8.250 nan 0.000 0.481 50 G N 4.044 112.796 108.800 -0.080 0.000 2.155 50 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.257 50 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.257 50 G C 0.088 174.953 174.900 -0.058 0.000 0.983 50 G CA 0.326 45.389 45.100 -0.061 0.000 0.676 50 G HN 0.638 nan 8.290 nan 0.000 0.528 51 I N 0.930 121.458 120.570 -0.071 0.000 2.307 51 I HA 0.363 4.526 4.170 -0.010 0.000 0.289 51 I C 1.522 177.604 176.117 -0.058 0.000 1.021 51 I CA -0.775 60.487 61.300 -0.063 0.000 1.224 51 I CB 0.829 38.786 38.000 -0.072 0.000 1.376 51 I HN -0.004 nan 8.210 nan 0.000 0.470 52 I N 4.327 124.871 120.570 -0.043 0.000 2.594 52 I HA 0.113 4.277 4.170 -0.010 0.000 0.237 52 I C 1.541 177.643 176.117 -0.026 0.000 1.071 52 I CA 0.328 61.608 61.300 -0.034 0.000 1.427 52 I CB -0.047 37.937 38.000 -0.027 0.000 1.218 52 I HN 0.571 nan 8.210 nan 0.000 0.444 53 A N 0.987 123.794 122.820 -0.021 0.000 2.445 53 A HA 0.226 4.540 4.320 -0.010 0.000 0.242 53 A C 0.389 177.965 177.584 -0.014 0.000 1.075 53 A CA -0.113 51.916 52.037 -0.013 0.000 0.777 53 A CB -0.009 18.984 19.000 -0.011 0.000 1.013 53 A HN 0.327 nan 8.150 nan 0.000 0.493 54 S N 1.256 116.953 115.700 -0.004 0.000 2.575 54 S HA 0.236 4.700 4.470 -0.010 0.000 0.295 54 S C 0.116 174.712 174.600 -0.007 0.000 1.267 54 S CA 0.495 58.695 58.200 0.001 0.000 1.074 54 S CB -0.078 63.131 63.200 0.015 0.000 0.829 54 S HN 0.655 nan 8.310 nan 0.000 0.497 55 K N 2.914 123.306 120.400 -0.014 0.000 2.543 55 K HA 0.211 4.524 4.320 -0.010 0.000 0.255 55 K C -1.420 175.164 176.600 -0.026 0.000 0.934 55 K CA -0.536 55.738 56.287 -0.021 0.000 0.810 55 K CB 1.183 33.665 32.500 -0.029 0.000 1.315 55 K HN 0.625 nan 8.250 nan 0.000 0.433 56 N N 1.898 120.583 118.700 -0.025 0.000 2.458 56 N HA 0.275 5.009 4.740 -0.010 0.000 0.270 56 N C -1.292 174.187 175.510 -0.053 0.000 1.102 56 N CA -0.551 52.478 53.050 -0.035 0.000 0.967 56 N CB 1.585 40.055 38.487 -0.028 0.000 1.078 56 N HN 0.067 nan 8.380 nan 0.000 0.471 57 V N 3.083 122.953 119.914 -0.074 0.000 2.531 57 V HA 0.270 4.384 4.120 -0.010 0.000 0.301 57 V C -0.486 175.532 176.094 -0.127 0.000 1.034 57 V CA -0.809 61.436 62.300 -0.092 0.000 0.865 57 V CB 1.690 33.452 31.823 -0.100 0.000 0.995 57 V HN 0.464 nan 8.190 nan 0.000 0.424 58 L N 5.654 126.807 121.223 -0.117 0.000 2.290 58 L HA 0.570 4.904 4.340 -0.010 0.000 0.284 58 L C 0.953 177.721 176.870 -0.171 0.000 1.078 58 L CA 0.549 55.302 54.840 -0.145 0.000 0.815 58 L CB 1.554 43.558 42.059 -0.092 0.000 1.162 58 L HN 0.926 nan 8.230 nan 0.000 0.435 59 T N 0.607 114.994 114.554 -0.279 0.000 2.937 59 T HA 0.056 4.400 4.350 -0.010 0.000 0.316 59 T C 0.984 175.628 174.700 -0.094 0.000 1.079 59 T CA 0.195 62.157 62.100 -0.229 0.000 1.131 59 T CB 0.404 69.053 68.868 -0.364 0.000 1.000 59 T HN 0.745 nan 8.240 nan 0.000 0.549 60 T N 1.732 116.262 114.554 -0.041 0.000 3.035 60 T HA 0.146 4.490 4.350 -0.010 0.000 0.259 60 T C 0.967 175.658 174.700 -0.016 0.000 1.078 60 T CA 0.248 62.332 62.100 -0.027 0.000 1.132 60 T CB 0.106 68.958 68.868 -0.026 0.000 0.900 60 T HN 0.640 nan 8.240 nan 0.000 0.480 61 S N 1.392 117.094 115.700 0.003 0.000 2.646 61 S HA 0.336 4.800 4.470 -0.010 0.000 0.276 61 S C -0.103 174.503 174.600 0.010 0.000 1.222 61 S CA -0.739 57.422 58.200 -0.064 0.000 1.014 61 S CB 1.243 64.295 63.200 -0.247 0.000 0.991 61 S HN 0.315 nan 8.310 nan 0.000 0.533 62 E N 0.664 120.843 120.200 -0.036 0.000 2.231 62 E HA 0.436 4.780 4.350 -0.010 0.000 0.277 62 E C -1.290 175.336 176.600 0.043 0.000 0.999 62 E CA -0.244 56.220 56.400 0.107 0.000 0.827 62 E CB 0.978 30.729 29.700 0.084 0.000 1.101 62 E HN 0.344 nan 8.360 nan 0.000 0.393 63 F N 0.684 120.768 119.950 0.224 0.000 2.579 63 F HA 0.224 4.744 4.527 -0.010 0.000 0.324 63 F C -0.233 175.750 175.800 0.304 0.000 1.058 63 F CA -1.055 57.128 58.000 0.305 0.000 0.944 63 F CB 0.857 40.150 39.000 0.489 0.000 1.245 63 F HN 0.401 nan 8.300 nan 0.000 0.477 64 Y N 3.254 123.783 120.300 0.382 0.000 2.436 64 Y HA 0.477 5.021 4.550 -0.009 0.000 0.336 64 Y C -0.923 175.171 175.900 0.322 0.000 1.049 64 Y CA -0.314 57.975 58.100 0.314 0.000 1.294 64 Y CB 0.169 38.830 38.460 0.335 0.000 1.179 64 Y HN 0.311 nan 8.280 nan 0.000 0.520 65 L N 5.674 127.003 121.223 0.178 0.000 2.333 65 L HA 0.443 4.777 4.340 -0.010 0.000 0.280 65 L C -0.312 176.631 176.870 0.121 0.000 1.004 65 L CA -0.702 54.253 54.840 0.192 0.000 0.820 65 L CB 1.768 43.898 42.059 0.119 0.000 1.247 65 L HN 0.486 nan 8.230 nan 0.000 0.416 66 S N 1.508 117.343 115.700 0.225 0.000 2.448 66 S HA 0.328 4.792 4.470 -0.010 0.000 0.320 66 S C -0.845 173.836 174.600 0.136 0.000 1.071 66 S CA -0.615 57.683 58.200 0.163 0.000 1.113 66 S CB 0.873 64.166 63.200 0.154 0.000 0.972 66 S HN 0.505 nan 8.310 nan 0.000 0.465 67 D N 1.606 122.043 120.400 0.062 0.000 2.193 67 D HA 0.358 4.992 4.640 -0.010 0.000 0.244 67 D C -0.735 175.585 176.300 0.033 0.000 1.064 67 D CA -0.202 53.815 54.000 0.029 0.000 0.845 67 D CB 0.867 41.668 40.800 0.002 0.000 1.148 67 D HN 0.410 nan 8.370 nan 0.000 0.464 68 c N 3.619 122.226 118.600 0.011 0.000 2.246 68 c HA 0.424 4.988 4.570 -0.010 0.000 0.329 68 c C -0.268 173.881 174.090 0.098 0.000 1.221 68 c CA -0.932 55.383 56.329 -0.023 0.000 1.697 68 c CB -1.079 41.269 42.510 -0.270 0.000 2.312 68 c HN 0.478 nan 8.230 nan 0.000 0.509 69 N N 1.865 120.696 118.700 0.219 0.000 2.392 69 N HA 0.331 5.065 4.740 -0.010 0.000 0.283 69 N C -0.326 175.315 175.510 0.219 0.000 1.003 69 N CA -0.349 52.822 53.050 0.201 0.000 0.892 69 N CB 1.984 40.523 38.487 0.087 0.000 1.193 69 N HN 0.465 nan 8.380 nan 0.000 0.487 70 V N 1.991 121.962 119.914 0.095 0.000 2.843 70 V HA 0.153 4.266 4.120 -0.010 0.000 0.305 70 V C 1.016 177.009 176.094 -0.168 0.000 1.065 70 V CA 0.337 62.468 62.300 -0.282 0.000 1.116 70 V CB 0.673 32.336 31.823 -0.267 0.000 0.968 70 V HN 0.927 nan 8.190 nan 0.000 0.487 71 T N 1.932 116.350 114.554 -0.226 0.000 2.898 71 T HA 0.265 4.609 4.350 -0.010 0.000 0.283 71 T C 1.464 176.099 174.700 -0.108 0.000 1.059 71 T CA 0.225 62.251 62.100 -0.123 0.000 0.958 71 T CB 0.704 69.508 68.868 -0.106 0.000 1.594 71 T HN 1.009 nan 8.240 nan 0.000 0.598 72 S N -0.452 115.204 115.700 -0.074 0.000 2.442 72 S HA -0.032 4.432 4.470 -0.010 0.000 0.236 72 S C 0.881 175.439 174.600 -0.070 0.000 1.007 72 S CA 0.170 58.335 58.200 -0.059 0.000 0.965 72 S CB -0.655 62.520 63.200 -0.041 0.000 0.773 72 S HN 0.620 nan 8.310 nan 0.000 0.504 73 R N 2.455 122.900 120.500 -0.092 0.000 2.202 73 R HA 0.396 4.730 4.340 -0.010 0.000 0.334 73 R C -2.908 173.309 176.300 -0.138 0.000 1.036 73 R CA -2.224 53.821 56.100 -0.093 0.000 0.878 73 R CB 0.492 30.742 30.300 -0.082 0.000 1.067 73 R HN 0.245 nan 8.270 nan 0.000 0.457 74 P HA -0.121 nan 4.420 nan 0.000 0.265 74 P C 0.112 177.326 177.300 -0.143 0.000 1.187 74 P CA 0.052 63.082 63.100 -0.117 0.000 0.766 74 P CB 0.452 32.120 31.700 -0.053 0.000 0.820 75 c N 1.258 119.731 118.600 -0.213 0.000 4.358 75 c HA -0.135 4.429 4.570 -0.010 0.000 0.287 75 c C 0.178 174.139 174.090 -0.215 0.000 1.414 75 c CA 1.007 57.252 56.329 -0.140 0.000 1.949 75 c CB -2.098 40.450 42.510 0.063 0.000 1.274 75 c HN 0.503 nan 8.230 nan 0.000 0.793 76 K N -0.243 119.864 120.400 -0.488 0.000 2.316 76 K HA 0.731 5.045 4.320 -0.010 0.000 0.251 76 K C -0.863 175.384 176.600 -0.588 0.000 0.934 76 K CA -0.217 55.885 56.287 -0.309 0.000 0.802 76 K CB 1.631 34.045 32.500 -0.143 0.000 1.171 76 K HN 0.388 nan 8.250 nan 0.000 0.426 77 Y N 0.046 120.328 120.300 -0.029 0.000 2.576 77 Y HA 0.407 4.960 4.550 0.005 0.000 0.346 77 Y C 0.002 175.883 175.900 -0.033 0.000 1.018 77 Y CA -1.056 57.024 58.100 -0.033 0.000 1.050 77 Y CB 2.053 40.486 38.460 -0.046 0.000 1.280 77 Y HN 0.367 nan 8.280 nan 0.000 0.474 78 K N 1.663 122.139 120.400 0.126 0.000 2.244 78 K HA 0.574 4.888 4.320 -0.010 0.000 0.260 78 K C -1.846 174.796 176.600 0.069 0.000 0.951 78 K CA -0.639 55.688 56.287 0.066 0.000 0.826 78 K CB 1.168 33.687 32.500 0.032 0.000 1.108 78 K HN 0.597 nan 8.250 nan 0.000 0.433 79 L N 3.851 125.094 121.223 0.033 0.000 2.319 79 L HA 0.409 4.743 4.340 -0.010 0.000 0.280 79 L C -0.766 176.112 176.870 0.013 0.000 1.099 79 L CA 0.468 55.315 54.840 0.012 0.000 0.828 79 L CB 0.450 42.497 42.059 -0.020 0.000 1.150 79 L HN 0.720 nan 8.230 nan 0.000 0.442 80 K N 4.801 125.211 120.400 0.016 0.000 2.323 80 K HA 0.480 4.794 4.320 -0.010 0.000 0.259 80 K C -1.046 175.550 176.600 -0.008 0.000 0.947 80 K CA -0.627 55.664 56.287 0.006 0.000 0.819 80 K CB 0.947 33.453 32.500 0.010 0.000 1.109 80 K HN 0.581 nan 8.250 nan 0.000 0.429 81 K N 1.900 122.282 120.400 -0.031 0.000 2.159 81 K HA 0.372 4.686 4.320 -0.010 0.000 0.266 81 K C -0.890 175.599 176.600 -0.186 0.000 0.975 81 K CA -0.597 55.622 56.287 -0.113 0.000 0.865 81 K CB 1.794 34.258 32.500 -0.059 0.000 1.087 81 K HN 0.790 nan 8.250 nan 0.000 0.446 82 S N -0.217 115.300 115.700 -0.305 0.000 2.643 82 S HA 0.523 4.987 4.470 -0.010 0.000 0.270 82 S C -0.914 173.531 174.600 -0.258 0.000 1.166 82 S CA -0.996 57.079 58.200 -0.208 0.000 0.815 82 S CB 1.527 64.686 63.200 -0.068 0.000 1.139 82 S HN 0.558 nan 8.310 nan 0.000 0.472 83 T N -0.039 114.457 114.554 -0.097 0.000 2.841 83 T HA 0.825 5.169 4.350 -0.010 0.000 0.283 83 T C -0.852 173.899 174.700 0.086 0.000 1.000 83 T CA -0.548 61.560 62.100 0.014 0.000 0.977 83 T CB 1.267 70.156 68.868 0.035 0.000 0.979 83 T HN 0.762 nan 8.240 nan 0.000 0.446 84 N N 0.867 119.676 118.700 0.182 0.000 3.127 84 N HA 0.289 5.023 4.740 -0.010 0.000 0.239 84 N C -1.408 174.273 175.510 0.286 0.000 1.407 84 N CA -0.710 52.455 53.050 0.192 0.000 0.891 84 N CB 2.198 40.791 38.487 0.176 0.000 1.447 84 N HN 0.685 nan 8.380 nan 0.000 0.507 85 K N 0.390 120.906 120.400 0.194 0.000 2.180 85 K HA 0.465 4.779 4.320 -0.010 0.000 0.251 85 K C -0.371 176.353 176.600 0.207 0.000 1.014 85 K CA -0.031 56.336 56.287 0.133 0.000 0.913 85 K CB 0.483 32.999 32.500 0.027 0.000 1.008 85 K HN 0.464 nan 8.250 nan 0.000 0.490 86 F N -2.168 117.803 119.950 0.035 0.000 2.685 86 F HA 0.718 5.239 4.527 -0.010 0.000 0.315 86 F C -1.436 174.242 175.800 -0.203 0.000 1.126 86 F CA -1.471 56.469 58.000 -0.100 0.000 0.950 86 F CB 1.049 39.988 39.000 -0.101 0.000 1.360 86 F HN 0.430 nan 8.300 nan 0.000 0.469 87 A N 1.136 123.874 122.820 -0.136 0.000 2.350 87 A HA 0.898 5.212 4.320 -0.010 0.000 0.324 87 A C -0.892 176.566 177.584 -0.210 0.000 1.118 87 A CA -0.361 51.564 52.037 -0.186 0.000 0.783 87 A CB 1.449 20.368 19.000 -0.136 0.000 1.236 87 A HN 1.814 nan 8.150 nan 0.000 0.457 88 V N -1.139 118.706 119.914 -0.115 0.000 3.102 88 V HA 0.812 4.926 4.120 -0.010 0.000 0.312 88 V C -0.210 175.869 176.094 -0.025 0.000 1.135 88 V CA -0.662 61.615 62.300 -0.039 0.000 1.022 88 V CB 1.478 33.296 31.823 -0.007 0.000 1.056 88 V HN 0.749 nan 8.190 nan 0.000 0.436 89 T N 1.885 116.466 114.554 0.046 0.000 2.749 89 T HA 0.387 4.731 4.350 -0.010 0.000 0.295 89 T C -0.128 174.566 174.700 -0.010 0.000 0.936 89 T CA 0.020 62.143 62.100 0.038 0.000 1.060 89 T CB 0.187 69.123 68.868 0.113 0.000 0.904 89 T HN 0.917 nan 8.240 nan 0.000 0.500 90 c N 4.382 122.954 118.600 -0.047 0.000 2.369 90 c HA 0.539 5.103 4.570 -0.010 0.000 0.358 90 c C 0.612 174.674 174.090 -0.047 0.000 1.274 90 c CA -0.674 55.606 56.329 -0.080 0.000 1.935 90 c CB -0.420 42.032 42.510 -0.097 0.000 2.431 90 c HN 0.834 nan 8.230 nan 0.000 0.545 91 E N 1.917 122.086 120.200 -0.052 0.000 2.304 91 E HA 0.230 4.574 4.350 -0.010 0.000 0.277 91 E C -0.745 175.829 176.600 -0.044 0.000 0.898 91 E CA -0.624 55.760 56.400 -0.027 0.000 0.764 91 E CB 1.165 30.872 29.700 0.011 0.000 1.216 91 E HN 0.645 nan 8.360 nan 0.000 0.419 92 N N 3.357 122.033 118.700 -0.040 0.000 2.707 92 N HA -0.249 4.485 4.740 -0.010 0.000 0.253 92 N C -0.572 174.888 175.510 -0.084 0.000 0.998 92 N CA 1.565 54.588 53.050 -0.046 0.000 0.751 92 N CB -0.787 37.687 38.487 -0.022 0.000 0.920 92 N HN 0.785 nan 8.380 nan 0.000 0.539 93 Q N -5.149 114.585 119.800 -0.111 0.000 2.465 93 Q HA -0.234 4.100 4.340 -0.010 0.000 0.248 93 Q C -0.182 175.655 176.000 -0.271 0.000 0.819 93 Q CA 1.421 57.126 55.803 -0.163 0.000 1.219 93 Q CB -1.701 26.950 28.738 -0.144 0.000 1.472 93 Q HN 0.691 nan 8.270 nan 0.000 0.630 94 A N -0.075 122.584 122.820 -0.269 0.000 2.515 94 A HA 0.750 5.064 4.320 -0.010 0.000 0.298 94 A C -2.822 174.575 177.584 -0.312 0.000 1.059 94 A CA -1.583 50.196 52.037 -0.431 0.000 0.698 94 A CB 1.538 20.285 19.000 -0.420 0.000 1.289 94 A HN -0.139 nan 8.150 nan 0.000 0.404 95 P HA 0.223 nan 4.420 nan 0.000 0.267 95 P C 0.695 177.828 177.300 -0.280 0.000 1.205 95 P CA 0.223 63.022 63.100 -0.503 0.000 0.765 95 P CB 0.800 31.827 31.700 -1.122 0.000 0.828 96 V N -0.208 119.673 119.914 -0.055 0.000 3.398 96 V HA 0.408 4.522 4.120 -0.010 0.000 0.298 96 V C 0.101 176.236 176.094 0.069 0.000 1.496 96 V CA 0.494 62.847 62.300 0.089 0.000 1.044 96 V CB -0.467 31.405 31.823 0.081 0.000 0.880 96 V HN 0.474 nan 8.190 nan 0.000 0.443 97 H N -0.465 118.831 119.070 0.376 0.000 3.068 97 H HA 0.438 4.988 4.556 -0.011 0.000 0.342 97 H C -2.073 173.536 175.328 0.468 0.000 1.284 97 H CA -0.614 55.694 56.048 0.434 0.000 1.181 97 H CB 2.254 32.160 29.762 0.240 0.000 1.898 97 H HN 0.222 nan 8.280 nan 0.000 0.540 98 F N 2.693 122.882 119.950 0.399 0.000 2.385 98 F HA 0.244 4.764 4.527 -0.011 0.000 0.360 98 F C 0.490 176.361 175.800 0.119 0.000 1.122 98 F CA -0.256 57.822 58.000 0.130 0.000 1.090 98 F CB 0.627 39.360 39.000 -0.444 0.000 1.150 98 F HN 0.254 nan 8.300 nan 0.000 0.472 99 V N 4.600 124.396 119.914 -0.197 0.000 2.379 99 V HA 0.330 4.444 4.120 -0.010 0.000 0.243 99 V C 1.143 177.206 176.094 -0.050 0.000 1.035 99 V CA 1.156 63.414 62.300 -0.070 0.000 1.035 99 V CB -0.572 31.202 31.823 -0.083 0.000 0.673 99 V HN 0.959 nan 8.190 nan 0.000 0.457 100 G N -1.412 107.234 108.800 -0.258 0.000 2.355 100 G HA2 0.416 4.369 3.960 -0.010 0.000 0.296 100 G HA3 0.416 4.369 3.960 -0.010 0.000 0.296 100 G C -1.757 173.151 174.900 0.014 0.000 1.507 100 G CA -0.479 44.634 45.100 0.021 0.000 0.823 100 G HN -0.056 nan 8.290 nan 0.000 0.569 101 V N 0.978 121.022 119.914 0.217 0.000 2.567 101 V HA 0.810 4.924 4.120 -0.010 0.000 0.289 101 V C 1.296 177.474 176.094 0.141 0.000 1.049 101 V CA 1.259 63.703 62.300 0.239 0.000 0.969 101 V CB 0.498 32.475 31.823 0.256 0.000 0.995 101 V HN 2.589 nan 8.190 nan 0.000 0.471 102 G N 4.097 112.979 108.800 0.137 0.000 2.725 102 G HA2 -0.068 3.886 3.960 -0.010 0.000 0.220 102 G HA3 -0.068 3.886 3.960 -0.010 0.000 0.220 102 G C -0.161 174.765 174.900 0.043 0.000 1.357 102 G CA -0.211 44.940 45.100 0.084 0.000 0.866 102 G HN 1.457 nan 8.290 nan 0.000 0.548 103 S N 0.000 115.718 115.700 0.029 0.000 2.498 103 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 103 S CA 0.000 58.206 58.200 0.011 0.000 1.107 103 S CB 0.000 63.203 63.200 0.006 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517