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 1luz_1_B DATA FIRST_RESID 6 DATA SEQUENCE YSLPNAGDVI KGRVYEKDYA LYIYLFDYPH FEAILAESVK XHXDRYVEYR DATA SEQUENCE DKLVGKTVKV KVIRVDYTKG YIDVNYKRXC RHQ 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 176.003 175.900 0.172 0.000 1.272 6 Y CA 0.000 58.188 58.100 0.147 0.000 1.940 6 Y CB 0.000 38.580 38.460 0.200 0.000 1.050 7 S N 1.188 116.979 115.700 0.152 0.000 2.542 7 S HA 0.476 4.946 4.470 -0.001 0.000 0.287 7 S C -0.356 174.385 174.600 0.236 0.000 1.315 7 S CA 0.487 58.784 58.200 0.162 0.000 1.037 7 S CB 0.065 63.353 63.200 0.148 0.000 0.822 7 S HN 1.320 nan 8.310 nan 0.000 0.513 8 L N 2.238 123.532 121.223 0.118 0.000 2.401 8 L HA 0.578 4.917 4.340 -0.001 0.000 0.266 8 L C -2.202 174.586 176.870 -0.137 0.000 0.991 8 L CA -2.328 52.458 54.840 -0.090 0.000 0.818 8 L CB 2.259 44.250 42.059 -0.113 0.000 1.321 8 L HN 0.574 nan 8.230 nan 0.000 0.413 9 P HA 0.202 nan 4.420 nan 0.000 0.277 9 P C -1.391 175.810 177.300 -0.164 0.000 1.240 9 P CA -0.528 62.403 63.100 -0.282 0.000 0.798 9 P CB 0.923 32.295 31.700 -0.546 0.000 0.979 10 N N -0.011 118.645 118.700 -0.074 0.000 2.489 10 N HA 0.349 5.089 4.740 -0.001 0.000 0.284 10 N C -0.122 175.361 175.510 -0.046 0.000 1.158 10 N CA -0.452 52.571 53.050 -0.046 0.000 0.965 10 N CB 1.074 39.551 38.487 -0.017 0.000 1.195 10 N HN 0.474 nan 8.380 nan 0.000 0.506 11 A N -0.096 122.706 122.820 -0.031 0.000 2.520 11 A HA 0.440 4.759 4.320 -0.001 0.000 0.245 11 A C 1.304 178.876 177.584 -0.020 0.000 1.072 11 A CA 0.803 52.824 52.037 -0.026 0.000 0.761 11 A CB -0.733 18.259 19.000 -0.014 0.000 1.004 11 A HN 0.934 nan 8.150 nan 0.000 0.499 12 G N 2.155 110.942 108.800 -0.022 0.000 2.213 12 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.226 12 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.226 12 G C -0.047 174.844 174.900 -0.015 0.000 0.992 12 G CA 0.190 45.280 45.100 -0.017 0.000 0.632 12 G HN 0.801 nan 8.290 nan 0.000 0.511 13 D N 0.646 121.037 120.400 -0.016 0.000 2.455 13 D HA 0.424 5.063 4.640 -0.001 0.000 0.241 13 D C 0.486 176.784 176.300 -0.003 0.000 1.138 13 D CA 0.280 54.279 54.000 -0.003 0.000 0.877 13 D CB 1.646 42.446 40.800 0.001 0.000 1.187 13 D HN 0.197 nan 8.370 nan 0.000 0.451 14 V N 4.636 124.553 119.914 0.006 0.000 2.328 14 V HA 0.388 4.508 4.120 -0.001 0.000 0.278 14 V C 0.495 176.601 176.094 0.021 0.000 1.021 14 V CA -0.550 61.750 62.300 0.000 0.000 0.838 14 V CB 0.370 32.186 31.823 -0.011 0.000 0.999 14 V HN 0.353 nan 8.190 nan 0.000 0.447 15 I N 1.931 122.515 120.570 0.024 0.000 3.108 15 I HA 0.736 4.905 4.170 -0.001 0.000 0.312 15 I C -0.603 175.515 176.117 0.002 0.000 1.095 15 I CA -1.288 60.041 61.300 0.048 0.000 1.000 15 I CB 2.477 40.547 38.000 0.118 0.000 1.229 15 I HN 0.306 nan 8.210 nan 0.000 0.454 16 K N 1.127 121.516 120.400 -0.019 0.000 2.118 16 K HA 0.845 5.164 4.320 -0.001 0.000 0.254 16 K C -0.311 175.976 176.600 -0.523 0.000 0.961 16 K CA -0.691 55.502 56.287 -0.157 0.000 0.876 16 K CB 1.988 34.473 32.500 -0.024 0.000 1.077 16 K HN 0.991 nan 8.250 nan 0.000 0.440 17 G N 0.596 108.941 108.800 -0.758 0.000 2.506 17 G HA2 0.315 4.275 3.960 -0.001 0.000 0.292 17 G HA3 0.315 4.275 3.960 -0.001 0.000 0.292 17 G C -1.861 172.704 174.900 -0.559 0.000 1.425 17 G CA -0.870 43.597 45.100 -1.055 0.000 0.788 17 G HN 0.466 nan 8.290 nan 0.000 0.490 18 R N 0.342 120.750 120.500 -0.153 0.000 2.338 18 R HA 0.618 4.958 4.340 -0.001 0.000 0.317 18 R C -0.435 175.971 176.300 0.178 0.000 0.968 18 R CA -0.465 55.734 56.100 0.166 0.000 0.849 18 R CB 1.510 32.067 30.300 0.428 0.000 1.128 18 R HN 0.339 nan 8.270 nan 0.000 0.448 19 V N 5.809 125.773 119.914 0.084 0.000 2.686 19 V HA 0.239 4.359 4.120 -0.001 0.000 0.295 19 V C -0.479 175.683 176.094 0.113 0.000 1.055 19 V CA 0.095 62.404 62.300 0.014 0.000 1.050 19 V CB 0.577 32.336 31.823 -0.106 0.000 0.984 19 V HN 0.797 nan 8.190 nan 0.000 0.482 20 Y N 0.703 120.946 120.300 -0.095 0.000 2.625 20 Y HA 0.735 5.284 4.550 -0.001 0.000 0.338 20 Y C -0.654 175.248 175.900 0.002 0.000 1.123 20 Y CA -1.334 56.726 58.100 -0.066 0.000 1.046 20 Y CB 1.505 39.883 38.460 -0.137 0.000 1.299 20 Y HN 0.580 nan 8.280 nan 0.000 0.464 21 E N 2.438 122.714 120.200 0.128 0.000 2.191 21 E HA 0.445 4.795 4.350 -0.001 0.000 0.278 21 E C -1.554 175.142 176.600 0.161 0.000 0.972 21 E CA -1.044 55.413 56.400 0.095 0.000 0.804 21 E CB 1.420 31.163 29.700 0.073 0.000 1.110 21 E HN 0.675 nan 8.360 nan 0.000 0.394 22 K N 4.137 124.637 120.400 0.167 0.000 2.581 22 K HA 0.133 4.452 4.320 -0.001 0.000 0.249 22 K C -1.403 175.319 176.600 0.204 0.000 0.966 22 K CA -0.507 55.839 56.287 0.098 0.000 0.811 22 K CB 0.939 33.299 32.500 -0.233 0.000 1.223 22 K HN 0.572 nan 8.250 nan 0.000 0.438 23 D N 4.611 125.123 120.400 0.186 0.000 2.735 23 D HA -0.214 4.425 4.640 -0.001 0.000 0.235 23 D C -0.706 175.827 176.300 0.388 0.000 1.175 23 D CA 1.382 55.551 54.000 0.282 0.000 0.683 23 D CB -0.916 40.003 40.800 0.198 0.000 1.008 23 D HN 0.761 nan 8.370 nan 0.000 0.416 24 Y N -3.744 116.610 120.300 0.089 0.000 3.721 24 Y HA -0.252 4.297 4.550 -0.001 0.000 0.218 24 Y C 0.932 176.795 175.900 -0.061 0.000 1.188 24 Y CA 1.019 59.133 58.100 0.022 0.000 1.607 24 Y CB -1.650 36.755 38.460 -0.091 0.000 1.496 24 Y HN 0.559 nan 8.280 nan 0.000 0.626 25 A N -0.490 122.474 122.820 0.239 0.000 2.587 25 A HA 0.837 5.157 4.320 -0.001 0.000 0.293 25 A C -0.896 176.816 177.584 0.214 0.000 1.087 25 A CA -0.979 51.158 52.037 0.166 0.000 0.692 25 A CB 1.305 20.326 19.000 0.035 0.000 1.291 25 A HN 0.186 nan 8.150 nan 0.000 0.407 26 L N 1.536 122.811 121.223 0.087 0.000 2.289 26 L HA 0.535 4.875 4.340 -0.001 0.000 0.285 26 L C -0.987 175.701 176.870 -0.303 0.000 1.049 26 L CA -0.356 54.461 54.840 -0.039 0.000 0.804 26 L CB 0.803 42.849 42.059 -0.022 0.000 1.195 26 L HN 0.777 nan 8.230 nan 0.000 0.428 27 Y N 2.973 122.948 120.300 -0.541 0.000 2.686 27 Y HA 0.660 5.209 4.550 -0.001 0.000 0.330 27 Y C -0.169 175.309 175.900 -0.703 0.000 1.082 27 Y CA -0.801 56.891 58.100 -0.681 0.000 1.158 27 Y CB 2.118 39.938 38.460 -1.067 0.000 1.333 27 Y HN 0.344 nan 8.280 nan 0.000 0.519 28 I N 0.214 120.663 120.570 -0.200 0.000 2.656 28 I HA 0.357 4.527 4.170 -0.001 0.000 0.292 28 I C -1.876 174.366 176.117 0.209 0.000 1.144 28 I CA -0.820 60.471 61.300 -0.015 0.000 1.038 28 I CB 1.630 39.623 38.000 -0.012 0.000 1.244 28 I HN 0.571 nan 8.210 nan 0.000 0.420 29 Y N 7.316 127.845 120.300 0.382 0.000 2.535 29 Y HA 0.358 4.908 4.550 -0.001 0.000 0.349 29 Y C -0.084 175.901 175.900 0.143 0.000 0.992 29 Y CA -0.809 57.466 58.100 0.291 0.000 1.248 29 Y CB 0.827 39.429 38.460 0.238 0.000 1.124 29 Y HN 0.296 nan 8.280 nan 0.000 0.520 30 L N 4.806 126.212 121.223 0.305 0.000 2.369 30 L HA 0.077 4.417 4.340 -0.001 0.000 0.279 30 L C 0.963 178.001 176.870 0.279 0.000 1.108 30 L CA 0.155 55.105 54.840 0.183 0.000 0.852 30 L CB 0.343 42.575 42.059 0.290 0.000 1.169 30 L HN 0.816 nan 8.230 nan 0.000 0.452 31 F N 0.868 120.906 119.950 0.146 0.000 2.161 31 F HA -0.237 4.289 4.527 -0.001 0.000 0.300 31 F C 1.718 177.506 175.800 -0.021 0.000 1.089 31 F CA 0.485 58.522 58.000 0.061 0.000 1.282 31 F CB 0.075 39.104 39.000 0.048 0.000 1.010 31 F HN 0.656 nan 8.300 nan 0.000 0.485 32 D N -1.475 118.982 120.400 0.095 0.000 2.333 32 D HA -0.049 4.590 4.640 -0.001 0.000 0.208 32 D C -0.264 175.671 176.300 -0.608 0.000 0.984 32 D CA 0.894 54.711 54.000 -0.306 0.000 0.873 32 D CB 0.105 40.587 40.800 -0.530 0.000 0.935 32 D HN 0.319 nan 8.370 nan 0.000 0.521 33 Y N -0.450 119.938 120.300 0.146 0.000 2.584 33 Y HA 0.268 4.817 4.550 -0.000 0.000 0.358 33 Y C -1.857 174.189 175.900 0.243 0.000 1.028 33 Y CA -1.771 56.448 58.100 0.198 0.000 1.148 33 Y CB 1.447 39.976 38.460 0.115 0.000 1.126 33 Y HN -0.144 nan 8.280 nan 0.000 0.658 34 P HA -0.176 nan 4.420 nan 0.000 0.218 34 P C 0.846 178.115 177.300 -0.052 0.000 1.148 34 P CA 1.702 64.799 63.100 -0.005 0.000 0.822 34 P CB 0.250 31.796 31.700 -0.257 0.000 0.784 35 H N -2.381 116.836 119.070 0.245 0.000 2.538 35 H HA 0.257 4.812 4.556 -0.002 0.000 0.286 35 H C -0.045 175.207 175.328 -0.126 0.000 1.035 35 H CA 0.081 56.163 56.048 0.057 0.000 1.169 35 H CB -0.533 29.212 29.762 -0.030 0.000 1.417 35 H HN 0.183 nan 8.280 nan 0.000 0.567 36 F N 0.609 120.679 119.950 0.201 0.000 2.551 36 F HA 0.268 4.793 4.527 -0.002 0.000 0.316 36 F C 0.572 176.473 175.800 0.168 0.000 1.089 36 F CA -0.947 57.136 58.000 0.138 0.000 0.915 36 F CB 1.947 41.030 39.000 0.139 0.000 1.186 36 F HN -0.156 nan 8.300 nan 0.000 0.456 37 E N 1.742 122.113 120.200 0.285 0.000 2.227 37 E HA 0.640 4.989 4.350 -0.001 0.000 0.282 37 E C -0.935 175.935 176.600 0.450 0.000 1.015 37 E CA -0.597 56.035 56.400 0.387 0.000 0.823 37 E CB 1.726 31.687 29.700 0.435 0.000 1.081 37 E HN 0.612 nan 8.360 nan 0.000 0.396 38 A N 4.429 127.491 122.820 0.403 0.000 2.343 38 A HA 0.583 4.902 4.320 -0.001 0.000 0.316 38 A C -0.867 176.813 177.584 0.160 0.000 1.104 38 A CA -0.639 51.554 52.037 0.259 0.000 0.768 38 A CB 0.812 19.922 19.000 0.183 0.000 1.213 38 A HN 0.673 nan 8.150 nan 0.000 0.456 39 I N 2.102 122.661 120.570 -0.019 0.000 2.530 39 I HA 0.482 4.652 4.170 -0.001 0.000 0.297 39 I C -1.315 174.665 176.117 -0.229 0.000 1.011 39 I CA -1.294 59.784 61.300 -0.371 0.000 1.107 39 I CB 1.623 39.273 38.000 -0.584 0.000 1.285 39 I HN 0.530 nan 8.210 nan 0.000 0.436 40 L N 7.558 128.633 121.223 -0.247 0.000 2.385 40 L HA 0.292 4.631 4.340 -0.001 0.000 0.285 40 L C 1.351 178.172 176.870 -0.082 0.000 1.125 40 L CA 0.490 55.283 54.840 -0.079 0.000 0.890 40 L CB 0.750 42.811 42.059 0.003 0.000 1.251 40 L HN 0.800 nan 8.230 nan 0.000 0.445 41 A N 3.152 125.931 122.820 -0.069 0.000 1.958 41 A HA -0.238 4.081 4.320 -0.001 0.000 0.221 41 A C 2.025 179.581 177.584 -0.047 0.000 1.178 41 A CA 1.983 53.977 52.037 -0.071 0.000 0.642 41 A CB -0.457 18.514 19.000 -0.049 0.000 0.816 41 A HN 0.850 nan 8.150 nan 0.000 0.453 42 E N 0.236 120.431 120.200 -0.009 0.000 2.418 42 E HA -0.107 4.243 4.350 -0.001 0.000 0.197 42 E C 1.643 178.216 176.600 -0.044 0.000 1.026 42 E CA 1.242 57.625 56.400 -0.028 0.000 0.862 42 E CB -0.344 29.340 29.700 -0.027 0.000 0.799 42 E HN 0.668 nan 8.360 nan 0.000 0.518 43 S N 0.240 115.956 115.700 0.026 0.000 2.496 43 S HA -0.000 4.469 4.470 -0.001 0.000 0.224 43 S C 1.941 176.547 174.600 0.010 0.000 0.996 43 S CA 0.381 58.652 58.200 0.118 0.000 0.927 43 S CB -0.043 63.340 63.200 0.304 0.000 0.774 43 S HN 0.159 nan 8.310 nan 0.000 0.524 44 V N 1.679 121.551 119.914 -0.069 0.000 2.261 44 V HA -0.050 4.069 4.120 -0.001 0.000 0.246 44 V C 1.418 177.425 176.094 -0.146 0.000 1.047 44 V CA 1.426 63.652 62.300 -0.123 0.000 1.015 44 V CB -0.556 31.198 31.823 -0.116 0.000 0.642 44 V HN 0.433 nan 8.190 nan 0.000 0.446 50 R N -0.305 120.260 120.500 0.109 0.000 2.115 50 R HA 0.024 4.364 4.340 -0.001 0.000 0.226 50 R C 2.219 178.575 176.300 0.094 0.000 1.100 50 R CA 1.320 57.462 56.100 0.071 0.000 0.980 50 R CB -0.372 29.947 30.300 0.032 0.000 0.875 50 R HN 0.209 nan 8.270 nan 0.000 0.445 51 Y N 1.391 121.712 120.300 0.035 0.000 2.200 51 Y HA -0.204 4.346 4.550 -0.001 0.000 0.290 51 Y C 2.060 178.009 175.900 0.082 0.000 1.137 51 Y CA 1.162 59.296 58.100 0.056 0.000 1.163 51 Y CB -0.264 38.226 38.460 0.049 0.000 0.988 51 Y HN -0.262 nan 8.280 nan 0.000 0.518 52 V N 0.911 120.820 119.914 -0.008 0.000 2.332 52 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 52 V C 2.115 178.137 176.094 -0.119 0.000 1.055 52 V CA 2.388 64.630 62.300 -0.096 0.000 1.038 52 V CB -0.680 31.154 31.823 0.019 0.000 0.651 52 V HN 0.461 nan 8.190 nan 0.000 0.450 53 E N -1.034 119.142 120.200 -0.041 0.000 2.072 53 E HA -0.238 4.112 4.350 -0.001 0.000 0.191 53 E C 2.183 178.769 176.600 -0.022 0.000 0.985 53 E CA 1.532 57.920 56.400 -0.020 0.000 0.801 53 E CB -0.282 29.431 29.700 0.021 0.000 0.750 53 E HN 0.662 nan 8.360 nan 0.000 0.452 54 Y N 2.390 122.573 120.300 -0.196 0.000 2.145 54 Y HA -0.237 4.312 4.550 -0.001 0.000 0.286 54 Y C 2.486 178.195 175.900 -0.318 0.000 1.145 54 Y CA 2.118 60.077 58.100 -0.234 0.000 1.148 54 Y CB -0.105 38.238 38.460 -0.195 0.000 0.981 54 Y HN -0.058 nan 8.280 nan 0.000 0.507 55 R N -0.384 119.914 120.500 -0.337 0.000 2.081 55 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 55 R C 1.627 177.771 176.300 -0.261 0.000 1.131 55 R CA 1.895 57.760 56.100 -0.392 0.000 0.960 55 R CB -0.859 29.111 30.300 -0.549 0.000 0.856 55 R HN 0.154 nan 8.270 nan 0.000 0.436 56 D N 1.433 121.712 120.400 -0.203 0.000 2.178 56 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 56 D C 1.760 177.978 176.300 -0.137 0.000 0.980 56 D CA 1.952 55.871 54.000 -0.136 0.000 0.842 56 D CB -0.060 40.684 40.800 -0.093 0.000 0.948 56 D HN 0.633 nan 8.370 nan 0.000 0.472 57 K N 0.187 120.483 120.400 -0.174 0.000 2.243 57 K HA 0.040 4.359 4.320 -0.001 0.000 0.201 57 K C 1.962 178.415 176.600 -0.246 0.000 1.051 57 K CA 0.639 56.819 56.287 -0.179 0.000 0.970 57 K CB -0.045 32.353 32.500 -0.169 0.000 0.755 57 K HN 0.127 nan 8.250 nan 0.000 0.465 58 L N 1.310 122.321 121.223 -0.354 0.000 2.470 58 L HA 0.182 4.522 4.340 -0.001 0.000 0.219 58 L C 0.411 177.145 176.870 -0.226 0.000 1.071 58 L CA -0.455 54.156 54.840 -0.382 0.000 0.850 58 L CB 0.502 42.156 42.059 -0.674 0.000 1.040 58 L HN -0.108 nan 8.230 nan 0.000 0.475 59 V N 1.779 121.584 119.914 -0.181 0.000 2.584 59 V HA 0.105 4.224 4.120 -0.001 0.000 0.303 59 V C 1.417 177.494 176.094 -0.027 0.000 1.035 59 V CA 1.470 63.721 62.300 -0.082 0.000 1.172 59 V CB 0.087 31.872 31.823 -0.063 0.000 0.896 59 V HN 0.679 nan 8.190 nan 0.000 0.486 60 G N 3.871 112.691 108.800 0.034 0.000 2.225 60 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.254 60 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.254 60 G C 0.300 175.240 174.900 0.066 0.000 0.988 60 G CA -0.011 45.128 45.100 0.066 0.000 0.625 60 G HN 0.553 nan 8.290 nan 0.000 0.527 61 K N 1.200 121.614 120.400 0.024 0.000 2.154 61 K HA 0.530 4.850 4.320 -0.001 0.000 0.264 61 K C 0.065 176.707 176.600 0.070 0.000 1.008 61 K CA -0.117 56.190 56.287 0.033 0.000 0.937 61 K CB 0.971 33.456 32.500 -0.025 0.000 1.002 61 K HN 0.125 nan 8.250 nan 0.000 0.469 62 T N 1.699 116.319 114.554 0.109 0.000 2.771 62 T HA 0.384 4.733 4.350 -0.001 0.000 0.291 62 T C 0.073 174.822 174.700 0.082 0.000 0.954 62 T CA -0.628 61.552 62.100 0.134 0.000 1.045 62 T CB 0.605 69.622 68.868 0.249 0.000 0.917 62 T HN 0.446 nan 8.240 nan 0.000 0.484 63 V N 1.064 121.000 119.914 0.037 0.000 3.167 63 V HA 0.730 4.849 4.120 -0.001 0.000 0.310 63 V C -1.206 174.901 176.094 0.021 0.000 1.207 63 V CA -1.349 61.002 62.300 0.086 0.000 1.059 63 V CB 2.152 34.100 31.823 0.208 0.000 1.079 63 V HN 0.667 nan 8.190 nan 0.000 0.446 64 K N 1.211 121.620 120.400 0.015 0.000 2.206 64 K HA 0.796 5.115 4.320 -0.001 0.000 0.264 64 K C -0.834 175.739 176.600 -0.044 0.000 0.967 64 K CA -0.619 55.651 56.287 -0.028 0.000 0.844 64 K CB 2.028 34.503 32.500 -0.043 0.000 1.099 64 K HN 0.978 nan 8.250 nan 0.000 0.441 65 V N -0.902 118.996 119.914 -0.026 0.000 3.001 65 V HA 0.550 4.670 4.120 -0.001 0.000 0.314 65 V C -0.875 175.204 176.094 -0.025 0.000 1.099 65 V CA -1.120 61.170 62.300 -0.017 0.000 0.989 65 V CB 1.875 33.709 31.823 0.018 0.000 1.040 65 V HN 0.716 nan 8.190 nan 0.000 0.434 66 K N 1.860 122.244 120.400 -0.026 0.000 2.235 66 K HA 0.671 4.990 4.320 -0.001 0.000 0.266 66 K C -1.071 175.516 176.600 -0.022 0.000 0.980 66 K CA -0.649 55.623 56.287 -0.026 0.000 0.849 66 K CB 1.887 34.369 32.500 -0.031 0.000 1.098 66 K HN 0.725 nan 8.250 nan 0.000 0.445 67 V N 7.082 126.979 119.914 -0.029 0.000 2.508 67 V HA 0.036 4.156 4.120 -0.001 0.000 0.281 67 V C 1.267 177.342 176.094 -0.032 0.000 1.041 67 V CA 0.123 62.398 62.300 -0.042 0.000 1.016 67 V CB 0.642 32.421 31.823 -0.073 0.000 0.984 67 V HN 0.814 nan 8.190 nan 0.000 0.478 68 I N 2.000 122.554 120.570 -0.026 0.000 3.718 68 I HA 0.447 4.616 4.170 -0.001 0.000 0.297 68 I C 0.929 177.036 176.117 -0.017 0.000 1.220 68 I CA 0.257 61.546 61.300 -0.019 0.000 1.381 68 I CB 0.386 38.377 38.000 -0.015 0.000 1.238 68 I HN 0.523 nan 8.210 nan 0.000 0.448 69 R N 1.321 121.811 120.500 -0.016 0.000 2.584 69 R HA 0.666 5.005 4.340 -0.001 0.000 0.276 69 R C -2.137 174.163 176.300 0.001 0.000 1.046 69 R CA -0.456 55.641 56.100 -0.005 0.000 0.906 69 R CB 3.083 33.383 30.300 -0.000 0.000 1.215 69 R HN 0.040 nan 8.270 nan 0.000 0.449 70 V N 3.625 123.545 119.914 0.009 0.000 2.444 70 V HA 0.282 4.401 4.120 -0.001 0.000 0.294 70 V C -0.769 175.364 176.094 0.065 0.000 1.022 70 V CA -0.665 61.649 62.300 0.024 0.000 0.850 70 V CB 1.672 33.484 31.823 -0.018 0.000 0.992 70 V HN 0.687 nan 8.190 nan 0.000 0.426 71 D N 3.819 124.279 120.400 0.100 0.000 2.462 71 D HA 0.191 4.831 4.640 -0.001 0.000 0.249 71 D C 0.578 176.936 176.300 0.096 0.000 1.117 71 D CA -0.445 53.567 54.000 0.020 0.000 0.900 71 D CB 1.135 41.982 40.800 0.079 0.000 1.039 71 D HN 0.627 nan 8.370 nan 0.000 0.516 72 Y N 1.232 121.644 120.300 0.187 0.000 2.571 72 Y HA 0.040 4.590 4.550 -0.000 0.000 0.294 72 Y C 1.682 177.672 175.900 0.150 0.000 1.141 72 Y CA 0.391 58.648 58.100 0.262 0.000 1.308 72 Y CB -0.530 38.054 38.460 0.205 0.000 1.002 72 Y HN 0.052 nan 8.280 nan 0.000 0.551 73 T N 0.505 114.919 114.554 -0.234 0.000 2.812 73 T HA -0.066 4.283 4.350 -0.001 0.000 0.264 73 T C 1.480 176.173 174.700 -0.013 0.000 1.042 73 T CA 1.711 63.758 62.100 -0.088 0.000 1.140 73 T CB -0.075 68.680 68.868 -0.188 0.000 0.870 73 T HN 0.382 nan 8.240 nan 0.000 0.445 74 K N 0.164 120.567 120.400 0.005 0.000 2.361 74 K HA 0.300 4.620 4.320 -0.001 0.000 0.194 74 K C 1.132 177.604 176.600 -0.213 0.000 1.032 74 K CA 0.328 56.631 56.287 0.025 0.000 1.048 74 K CB 0.569 33.239 32.500 0.284 0.000 0.842 74 K HN 0.359 nan 8.250 nan 0.000 0.526 75 G N 1.618 110.349 108.800 -0.115 0.000 2.248 75 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.263 75 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.263 75 G C -0.781 173.992 174.900 -0.211 0.000 1.082 75 G CA -0.073 44.868 45.100 -0.266 0.000 0.863 75 G HN 0.182 nan 8.290 nan 0.000 0.495 76 Y N -0.942 119.524 120.300 0.277 0.000 2.446 76 Y HA 0.759 5.309 4.550 -0.000 0.000 0.345 76 Y C 0.297 176.316 175.900 0.199 0.000 0.984 76 Y CA -1.612 56.626 58.100 0.230 0.000 1.058 76 Y CB 1.680 40.220 38.460 0.133 0.000 1.220 76 Y HN 0.105 nan 8.280 nan 0.000 0.455 77 I N 3.094 123.862 120.570 0.331 0.000 2.533 77 I HA 0.257 4.426 4.170 -0.001 0.000 0.290 77 I C -1.004 175.171 176.117 0.097 0.000 1.056 77 I CA -1.007 60.378 61.300 0.142 0.000 1.057 77 I CB 1.877 39.903 38.000 0.043 0.000 1.240 77 I HN 0.580 nan 8.210 nan 0.000 0.423 78 D N 5.775 126.198 120.400 0.039 0.000 2.193 78 D HA 0.555 5.194 4.640 -0.001 0.000 0.244 78 D C -0.113 176.181 176.300 -0.010 0.000 1.064 78 D CA 0.013 54.014 54.000 0.001 0.000 0.845 78 D CB 2.805 43.598 40.800 -0.012 0.000 1.148 78 D HN 0.379 nan 8.370 nan 0.000 0.464 79 V N 0.157 120.062 119.914 -0.015 0.000 3.160 79 V HA 0.682 4.801 4.120 -0.001 0.000 0.310 79 V C -0.934 175.167 176.094 0.011 0.000 1.181 79 V CA -0.929 61.368 62.300 -0.006 0.000 1.047 79 V CB 2.656 34.479 31.823 -0.000 0.000 1.068 79 V HN 0.307 nan 8.190 nan 0.000 0.441 80 N N 0.926 119.642 118.700 0.027 0.000 2.296 80 N HA 0.402 5.141 4.740 -0.001 0.000 0.294 80 N C -1.330 174.236 175.510 0.094 0.000 1.033 80 N CA -0.298 52.792 53.050 0.066 0.000 0.839 80 N CB 1.865 40.374 38.487 0.037 0.000 1.395 80 N HN 0.980 nan 8.380 nan 0.000 0.479 81 Y N 2.333 122.660 120.300 0.045 0.000 2.610 81 Y HA 0.042 4.591 4.550 -0.001 0.000 0.332 81 Y C 0.848 176.765 175.900 0.028 0.000 1.201 81 Y CA 0.788 58.902 58.100 0.022 0.000 1.465 81 Y CB 0.645 39.119 38.460 0.023 0.000 1.283 81 Y HN 0.367 nan 8.280 nan 0.000 0.563 82 K N 5.046 124.987 120.400 -0.764 0.000 2.309 82 K HA 0.229 4.549 4.320 -0.001 0.000 0.210 82 K C -0.177 175.827 176.600 -0.992 0.000 1.114 82 K CA 0.760 56.643 56.287 -0.673 0.000 0.912 82 K CB 0.303 32.621 32.500 -0.304 0.000 1.198 82 K HN 0.908 nan 8.250 nan 0.000 0.471 86 R N 0.828 121.275 120.500 -0.088 0.000 2.096 86 R HA -0.131 4.208 4.340 -0.001 0.000 0.240 86 R C 0.283 176.431 176.300 -0.253 0.000 1.139 86 R CA 1.514 57.478 56.100 -0.226 0.000 0.952 86 R CB -0.067 29.992 30.300 -0.402 0.000 0.854 86 R HN 0.786 nan 8.270 nan 0.000 0.436 87 H N 1.083 120.180 119.070 0.045 0.000 2.690 87 H HA 0.116 4.671 4.556 -0.001 0.000 0.289 87 H C -0.229 175.136 175.328 0.061 0.000 1.089 87 H CA -0.434 55.641 56.048 0.045 0.000 1.299 87 H CB 1.328 31.114 29.762 0.041 0.000 1.405 87 H HN 0.214 nan 8.280 nan 0.000 0.463 88 Q N 0.000 119.889 119.800 0.148 0.000 2.315 88 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 88 Q CA 0.000 55.876 55.803 0.121 0.000 1.022 88 Q CB 0.000 28.788 28.738 0.084 0.000 1.108 88 Q HN 0.000 nan 8.270 nan 0.000 0.481