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_A DATA FIRST_RESID 4 DATA SEQUENCE FCYSLPNAGD VIKGRVYEKD YALYIYLFDY PHFEAILAES VKXHXDRYVE DATA SEQUENCE YRDKLVGKTV KVKVIRVDYT KGYIDVNYKR XCRHQ 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.839 175.800 0.065 0.000 0.967 4 F CA 0.000 58.056 58.000 0.092 0.000 1.383 4 F CB 0.000 39.099 39.000 0.166 0.000 1.145 5 C N 2.010 120.478 119.300 -1.387 0.000 3.197 5 C HA 0.751 5.210 4.460 -0.002 0.000 0.343 5 C C -1.514 172.946 174.990 -0.884 0.000 1.291 5 C CA -0.942 57.572 59.018 -0.839 0.000 1.191 5 C CB 0.820 28.374 27.740 -0.310 0.000 1.444 5 C HN 1.638 nan 8.230 nan 0.000 0.468 6 Y N 0.703 120.711 120.300 -0.486 0.000 2.977 6 Y HA 0.379 4.928 4.550 -0.002 0.000 0.414 6 Y C 0.223 176.158 175.900 0.058 0.000 0.989 6 Y CA 0.052 58.060 58.100 -0.154 0.000 1.668 6 Y CB -0.404 38.022 38.460 -0.056 0.000 1.788 6 Y HN 2.123 nan 8.280 nan 0.000 0.601 7 S N 3.628 119.270 115.700 -0.098 0.000 2.565 7 S HA 0.855 5.324 4.470 -0.002 0.000 0.276 7 S C -0.830 173.992 174.600 0.369 0.000 1.326 7 S CA -0.475 57.776 58.200 0.085 0.000 1.045 7 S CB 1.080 64.253 63.200 -0.044 0.000 0.918 7 S HN 0.635 nan 8.310 nan 0.000 0.505 8 L N 2.675 124.062 121.223 0.273 0.000 2.422 8 L HA 0.611 4.950 4.340 -0.002 0.000 0.264 8 L C -2.366 174.460 176.870 -0.072 0.000 0.984 8 L CA -2.135 52.751 54.840 0.076 0.000 0.819 8 L CB 2.524 44.636 42.059 0.089 0.000 1.330 8 L HN 0.550 nan 8.230 nan 0.000 0.410 9 P HA 0.295 nan 4.420 nan 0.000 0.281 9 P C -1.531 175.671 177.300 -0.163 0.000 1.264 9 P CA -0.668 62.255 63.100 -0.294 0.000 0.824 9 P CB 1.112 32.460 31.700 -0.586 0.000 1.092 10 N N -0.464 118.188 118.700 -0.080 0.000 2.456 10 N HA 0.364 5.103 4.740 -0.002 0.000 0.296 10 N C -0.237 175.243 175.510 -0.051 0.000 1.102 10 N CA -0.440 52.581 53.050 -0.048 0.000 0.924 10 N CB 1.698 40.175 38.487 -0.016 0.000 1.186 10 N HN 0.488 nan 8.380 nan 0.000 0.492 11 A N 0.344 123.141 122.820 -0.038 0.000 2.567 11 A HA 0.395 4.714 4.320 -0.002 0.000 0.240 11 A C 1.360 178.928 177.584 -0.026 0.000 1.053 11 A CA 1.021 53.038 52.037 -0.033 0.000 0.755 11 A CB -0.672 18.316 19.000 -0.020 0.000 0.978 11 A HN 0.977 nan 8.150 nan 0.000 0.507 12 G N 2.059 110.843 108.800 -0.027 0.000 2.234 12 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.235 12 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.235 12 G C 0.013 174.900 174.900 -0.020 0.000 0.997 12 G CA 0.285 45.372 45.100 -0.021 0.000 0.623 12 G HN 0.843 nan 8.290 nan 0.000 0.514 13 D N 0.575 120.961 120.400 -0.023 0.000 2.443 13 D HA 0.431 5.070 4.640 -0.002 0.000 0.239 13 D C 0.501 176.795 176.300 -0.011 0.000 1.136 13 D CA 0.261 54.254 54.000 -0.012 0.000 0.879 13 D CB 1.593 42.387 40.800 -0.010 0.000 1.195 13 D HN 0.223 nan 8.370 nan 0.000 0.443 14 V N 4.491 124.404 119.914 -0.001 0.000 2.347 14 V HA 0.383 4.502 4.120 -0.002 0.000 0.280 14 V C 0.478 176.583 176.094 0.018 0.000 1.021 14 V CA -0.557 61.739 62.300 -0.006 0.000 0.847 14 V CB 0.372 32.186 31.823 -0.016 0.000 0.990 14 V HN 0.352 nan 8.190 nan 0.000 0.444 15 I N 1.937 122.521 120.570 0.023 0.000 3.108 15 I HA 0.741 4.910 4.170 -0.002 0.000 0.312 15 I C -0.587 175.540 176.117 0.017 0.000 1.095 15 I CA -1.267 60.066 61.300 0.055 0.000 1.000 15 I CB 2.455 40.531 38.000 0.127 0.000 1.229 15 I HN 0.321 nan 8.210 nan 0.000 0.454 16 K N 1.051 121.459 120.400 0.013 0.000 2.156 16 K HA 0.848 5.167 4.320 -0.002 0.000 0.250 16 K C -0.365 175.967 176.600 -0.448 0.000 0.955 16 K CA -0.740 55.492 56.287 -0.092 0.000 0.855 16 K CB 2.089 34.632 32.500 0.071 0.000 1.101 16 K HN 1.004 nan 8.250 nan 0.000 0.434 17 G N 0.647 109.022 108.800 -0.709 0.000 2.495 17 G HA2 0.308 4.267 3.960 -0.002 0.000 0.294 17 G HA3 0.308 4.267 3.960 -0.002 0.000 0.294 17 G C -1.872 172.676 174.900 -0.586 0.000 1.397 17 G CA -0.866 43.558 45.100 -1.127 0.000 0.790 17 G HN 0.455 nan 8.290 nan 0.000 0.486 18 R N 0.203 120.567 120.500 -0.227 0.000 2.338 18 R HA 0.623 4.962 4.340 -0.002 0.000 0.317 18 R C -0.416 175.983 176.300 0.166 0.000 0.968 18 R CA -0.478 55.702 56.100 0.133 0.000 0.849 18 R CB 1.585 32.116 30.300 0.385 0.000 1.128 18 R HN 0.350 nan 8.270 nan 0.000 0.448 19 V N 5.788 125.753 119.914 0.084 0.000 2.686 19 V HA 0.233 4.352 4.120 -0.002 0.000 0.295 19 V C -0.492 175.667 176.094 0.108 0.000 1.055 19 V CA 0.101 62.411 62.300 0.018 0.000 1.050 19 V CB 0.574 32.345 31.823 -0.086 0.000 0.984 19 V HN 0.786 nan 8.190 nan 0.000 0.482 20 Y N 0.905 121.147 120.300 -0.096 0.000 2.625 20 Y HA 0.758 5.307 4.550 -0.001 0.000 0.338 20 Y C -0.657 175.241 175.900 -0.003 0.000 1.123 20 Y CA -1.355 56.702 58.100 -0.072 0.000 1.046 20 Y CB 1.525 39.883 38.460 -0.170 0.000 1.299 20 Y HN 0.592 nan 8.280 nan 0.000 0.464 21 E N 2.511 122.791 120.200 0.133 0.000 2.191 21 E HA 0.560 4.909 4.350 -0.002 0.000 0.274 21 E C -1.583 175.102 176.600 0.141 0.000 0.948 21 E CA -1.017 55.444 56.400 0.101 0.000 0.802 21 E CB 1.634 31.402 29.700 0.113 0.000 1.137 21 E HN 0.703 nan 8.360 nan 0.000 0.397 22 K N 3.385 123.846 120.400 0.102 0.000 2.572 22 K HA 0.119 4.438 4.320 -0.002 0.000 0.263 22 K C -1.409 175.195 176.600 0.008 0.000 0.932 22 K CA -0.504 55.777 56.287 -0.010 0.000 0.838 22 K CB 1.095 33.493 32.500 -0.169 0.000 1.366 22 K HN 0.581 nan 8.250 nan 0.000 0.425 23 D N 4.030 124.345 120.400 -0.142 0.000 2.704 23 D HA -0.228 4.411 4.640 -0.002 0.000 0.232 23 D C -0.596 175.610 176.300 -0.158 0.000 1.183 23 D CA 1.952 55.789 54.000 -0.271 0.000 0.647 23 D CB -1.157 39.602 40.800 -0.069 0.000 1.013 23 D HN 0.804 nan 8.370 nan 0.000 0.415 24 Y N -4.563 115.786 120.300 0.081 0.000 4.841 24 Y HA -0.305 4.244 4.550 -0.002 0.000 0.242 24 Y C 0.878 176.757 175.900 -0.036 0.000 1.002 24 Y CA 0.584 58.683 58.100 -0.001 0.000 2.011 24 Y CB -1.679 36.732 38.460 -0.081 0.000 1.554 24 Y HN 0.524 nan 8.280 nan 0.000 0.618 25 A N -0.216 122.754 122.820 0.251 0.000 2.564 25 A HA 0.880 5.199 4.320 -0.002 0.000 0.288 25 A C -1.038 176.710 177.584 0.274 0.000 1.164 25 A CA -0.983 51.190 52.037 0.226 0.000 0.712 25 A CB 1.194 20.218 19.000 0.041 0.000 1.303 25 A HN 0.176 nan 8.150 nan 0.000 0.418 26 L N 0.754 122.058 121.223 0.135 0.000 2.295 26 L HA 0.575 4.914 4.340 -0.002 0.000 0.285 26 L C -1.103 175.615 176.870 -0.253 0.000 1.035 26 L CA -0.396 54.441 54.840 -0.005 0.000 0.806 26 L CB 0.973 43.023 42.059 -0.015 0.000 1.214 26 L HN 0.757 nan 8.230 nan 0.000 0.426 27 Y N 2.732 122.702 120.300 -0.550 0.000 2.686 27 Y HA 0.664 5.214 4.550 -0.001 0.000 0.330 27 Y C -0.244 175.244 175.900 -0.687 0.000 1.082 27 Y CA -0.829 56.859 58.100 -0.687 0.000 1.158 27 Y CB 2.146 39.941 38.460 -1.108 0.000 1.333 27 Y HN 0.343 nan 8.280 nan 0.000 0.519 28 I N 0.336 120.789 120.570 -0.195 0.000 2.607 28 I HA 0.346 4.515 4.170 -0.002 0.000 0.290 28 I C -1.834 174.395 176.117 0.187 0.000 1.129 28 I CA -0.781 60.504 61.300 -0.025 0.000 1.042 28 I CB 1.491 39.478 38.000 -0.021 0.000 1.242 28 I HN 0.573 nan 8.210 nan 0.000 0.421 29 Y N 7.446 127.946 120.300 0.332 0.000 2.556 29 Y HA 0.322 4.871 4.550 -0.002 0.000 0.352 29 Y C -0.009 175.919 175.900 0.046 0.000 1.006 29 Y CA -0.746 57.497 58.100 0.238 0.000 1.277 29 Y CB 0.627 39.205 38.460 0.197 0.000 1.136 29 Y HN 0.300 nan 8.280 nan 0.000 0.523 30 L N 4.703 126.070 121.223 0.240 0.000 2.361 30 L HA 0.063 4.402 4.340 -0.002 0.000 0.278 30 L C 0.952 177.941 176.870 0.198 0.000 1.113 30 L CA 0.140 55.052 54.840 0.119 0.000 0.849 30 L CB 0.364 42.583 42.059 0.267 0.000 1.155 30 L HN 0.795 nan 8.230 nan 0.000 0.452 31 F N 0.859 120.885 119.950 0.127 0.000 2.161 31 F HA -0.220 4.306 4.527 -0.001 0.000 0.300 31 F C 1.662 177.433 175.800 -0.050 0.000 1.089 31 F CA 0.562 58.586 58.000 0.040 0.000 1.282 31 F CB 0.115 39.132 39.000 0.028 0.000 1.010 31 F HN 0.634 nan 8.300 nan 0.000 0.485 32 D N -1.847 118.576 120.400 0.037 0.000 2.349 32 D HA 0.013 4.652 4.640 -0.002 0.000 0.214 32 D C -0.406 175.462 176.300 -0.721 0.000 1.063 32 D CA 0.621 54.406 54.000 -0.358 0.000 0.847 32 D CB 0.280 40.766 40.800 -0.523 0.000 0.933 32 D HN 0.318 nan 8.370 nan 0.000 0.513 33 Y N -0.769 119.632 120.300 0.169 0.000 2.501 33 Y HA 0.252 4.800 4.550 -0.002 0.000 0.331 33 Y C -1.894 174.193 175.900 0.311 0.000 0.950 33 Y CA -1.477 56.785 58.100 0.272 0.000 1.120 33 Y CB 1.269 39.805 38.460 0.127 0.000 1.154 33 Y HN -0.121 nan 8.280 nan 0.000 0.630 34 P HA -0.157 nan 4.420 nan 0.000 0.221 34 P C 0.502 177.785 177.300 -0.029 0.000 1.145 34 P CA 1.814 64.936 63.100 0.037 0.000 0.795 34 P CB 0.119 31.703 31.700 -0.193 0.000 0.775 35 H N -3.541 115.730 119.070 0.335 0.000 2.539 35 H HA 0.205 4.760 4.556 -0.002 0.000 0.269 35 H C 0.167 175.514 175.328 0.033 0.000 0.980 35 H CA -0.325 55.807 56.048 0.140 0.000 1.152 35 H CB -0.328 29.442 29.762 0.012 0.000 1.407 35 H HN 0.096 nan 8.280 nan 0.000 0.564 36 F N 1.195 121.288 119.950 0.239 0.000 2.399 36 F HA 0.159 4.686 4.527 -0.000 0.000 0.334 36 F C 0.601 176.495 175.800 0.157 0.000 1.097 36 F CA -1.032 57.062 58.000 0.156 0.000 1.076 36 F CB 1.142 40.256 39.000 0.191 0.000 1.162 36 F HN 0.043 nan 8.300 nan 0.000 0.495 37 E N 2.190 122.534 120.200 0.241 0.000 2.105 37 E HA 0.562 4.911 4.350 -0.002 0.000 0.285 37 E C -1.241 175.613 176.600 0.424 0.000 1.055 37 E CA -0.526 56.074 56.400 0.333 0.000 0.843 37 E CB 0.638 30.525 29.700 0.312 0.000 1.067 37 E HN 0.670 nan 8.360 nan 0.000 0.398 38 A N 5.891 128.944 122.820 0.389 0.000 2.287 38 A HA 0.485 4.804 4.320 -0.002 0.000 0.317 38 A C -0.772 176.885 177.584 0.121 0.000 1.220 38 A CA -0.723 51.461 52.037 0.244 0.000 0.835 38 A CB 0.551 19.663 19.000 0.186 0.000 1.180 38 A HN 0.799 nan 8.150 nan 0.000 0.500 39 I N 2.442 122.981 120.570 -0.052 0.000 2.562 39 I HA 0.417 4.586 4.170 -0.002 0.000 0.301 39 I C -0.771 175.208 176.117 -0.230 0.000 1.003 39 I CA -1.208 59.848 61.300 -0.407 0.000 1.127 39 I CB 1.484 39.134 38.000 -0.584 0.000 1.304 39 I HN 0.586 nan 8.210 nan 0.000 0.446 40 L N 7.724 128.803 121.223 -0.241 0.000 2.334 40 L HA 0.249 4.588 4.340 -0.002 0.000 0.286 40 L C 1.419 178.250 176.870 -0.065 0.000 1.108 40 L CA -0.159 54.640 54.840 -0.069 0.000 0.875 40 L CB 1.146 43.215 42.059 0.016 0.000 1.246 40 L HN 0.885 nan 8.230 nan 0.000 0.439 41 A N 2.788 125.575 122.820 -0.056 0.000 1.958 41 A HA -0.216 4.103 4.320 -0.002 0.000 0.221 41 A C 1.968 179.533 177.584 -0.031 0.000 1.178 41 A CA 1.678 53.682 52.037 -0.055 0.000 0.642 41 A CB -0.229 18.747 19.000 -0.039 0.000 0.816 41 A HN 0.788 nan 8.150 nan 0.000 0.453 42 E N -0.097 120.105 120.200 0.003 0.000 2.338 42 E HA -0.110 4.239 4.350 -0.002 0.000 0.197 42 E C 2.116 178.703 176.600 -0.022 0.000 1.007 42 E CA 1.050 57.442 56.400 -0.015 0.000 0.849 42 E CB -0.129 29.564 29.700 -0.012 0.000 0.774 42 E HN 0.834 nan 8.360 nan 0.000 0.506 43 S N -0.204 115.529 115.700 0.056 0.000 2.501 43 S HA -0.019 4.449 4.470 -0.002 0.000 0.220 43 S C 2.070 176.709 174.600 0.065 0.000 0.997 43 S CA 0.106 58.404 58.200 0.163 0.000 0.919 43 S CB -0.012 63.393 63.200 0.342 0.000 0.778 43 S HN 0.009 nan 8.310 nan 0.000 0.523 44 V N 1.671 121.567 119.914 -0.031 0.000 2.255 44 V HA -0.089 4.030 4.120 -0.002 0.000 0.247 44 V C 1.405 177.426 176.094 -0.122 0.000 1.051 44 V CA 1.640 63.889 62.300 -0.086 0.000 1.018 44 V CB -0.641 31.134 31.823 -0.081 0.000 0.641 44 V HN 0.506 nan 8.190 nan 0.000 0.445 50 R N -0.173 120.389 120.500 0.103 0.000 2.115 50 R HA 0.008 4.347 4.340 -0.002 0.000 0.226 50 R C 2.188 178.536 176.300 0.080 0.000 1.100 50 R CA 1.221 57.364 56.100 0.072 0.000 0.980 50 R CB -0.320 30.006 30.300 0.044 0.000 0.875 50 R HN 0.197 nan 8.270 nan 0.000 0.445 51 Y N 1.390 121.692 120.300 0.003 0.000 2.145 51 Y HA -0.236 4.312 4.550 -0.003 0.000 0.286 51 Y C 2.065 178.011 175.900 0.077 0.000 1.145 51 Y CA 1.287 59.407 58.100 0.033 0.000 1.148 51 Y CB -0.340 38.120 38.460 0.001 0.000 0.981 51 Y HN -0.261 nan 8.280 nan 0.000 0.507 52 V N 0.834 120.753 119.914 0.008 0.000 2.287 52 V HA -0.338 3.780 4.120 -0.002 0.000 0.248 52 V C 2.208 178.243 176.094 -0.098 0.000 1.053 52 V CA 2.421 64.682 62.300 -0.065 0.000 1.027 52 V CB -0.682 31.160 31.823 0.032 0.000 0.646 52 V HN 0.451 nan 8.190 nan 0.000 0.447 53 E N -1.170 119.013 120.200 -0.029 0.000 2.077 53 E HA -0.243 4.105 4.350 -0.002 0.000 0.193 53 E C 2.174 178.763 176.600 -0.018 0.000 0.989 53 E CA 1.582 57.975 56.400 -0.012 0.000 0.800 53 E CB -0.250 29.466 29.700 0.028 0.000 0.746 53 E HN 0.677 nan 8.360 nan 0.000 0.452 54 Y N 1.738 121.920 120.300 -0.196 0.000 2.145 54 Y HA -0.221 4.327 4.550 -0.004 0.000 0.286 54 Y C 2.484 178.197 175.900 -0.313 0.000 1.145 54 Y CA 1.765 59.721 58.100 -0.240 0.000 1.148 54 Y CB -0.131 38.199 38.460 -0.217 0.000 0.981 54 Y HN -0.143 nan 8.280 nan 0.000 0.507 55 R N 0.163 120.465 120.500 -0.331 0.000 2.073 55 R HA -0.173 4.165 4.340 -0.002 0.000 0.234 55 R C 1.731 177.889 176.300 -0.236 0.000 1.134 55 R CA 2.078 57.955 56.100 -0.371 0.000 0.952 55 R CB -0.424 29.587 30.300 -0.482 0.000 0.850 55 R HN 0.299 nan 8.270 nan 0.000 0.433 56 D N 0.421 120.716 120.400 -0.176 0.000 2.144 56 D HA -0.187 4.452 4.640 -0.002 0.000 0.199 56 D C 1.704 177.927 176.300 -0.130 0.000 0.984 56 D CA 1.194 55.125 54.000 -0.116 0.000 0.834 56 D CB -0.112 40.644 40.800 -0.074 0.000 0.955 56 D HN 0.355 nan 8.370 nan 0.000 0.465 57 K N 0.392 120.688 120.400 -0.174 0.000 2.103 57 K HA -0.035 4.284 4.320 -0.002 0.000 0.204 57 K C 2.018 178.458 176.600 -0.266 0.000 1.052 57 K CA 0.654 56.822 56.287 -0.198 0.000 0.945 57 K CB 0.134 32.501 32.500 -0.221 0.000 0.722 57 K HN 0.120 nan 8.250 nan 0.000 0.443 58 L N 0.733 121.735 121.223 -0.369 0.000 2.425 58 L HA 0.139 4.478 4.340 -0.002 0.000 0.215 58 L C 0.538 177.283 176.870 -0.208 0.000 1.065 58 L CA -0.333 54.282 54.840 -0.375 0.000 0.842 58 L CB 0.393 42.077 42.059 -0.625 0.000 1.033 58 L HN -0.157 nan 8.230 nan 0.000 0.474 59 V N 1.815 121.630 119.914 -0.164 0.000 2.644 59 V HA 0.075 4.193 4.120 -0.002 0.000 0.305 59 V C 1.453 177.538 176.094 -0.014 0.000 1.053 59 V CA 1.454 63.714 62.300 -0.066 0.000 1.186 59 V CB 0.085 31.883 31.823 -0.042 0.000 0.895 59 V HN 0.688 nan 8.190 nan 0.000 0.490 60 G N 3.672 112.499 108.800 0.045 0.000 2.205 60 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.261 60 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.261 60 G C 0.240 175.183 174.900 0.072 0.000 0.980 60 G CA 0.122 45.268 45.100 0.076 0.000 0.632 60 G HN 0.562 nan 8.290 nan 0.000 0.533 61 K N 0.978 121.399 120.400 0.036 0.000 2.118 61 K HA 0.564 4.883 4.320 -0.002 0.000 0.267 61 K C 0.034 176.680 176.600 0.077 0.000 0.991 61 K CA -0.269 56.043 56.287 0.042 0.000 0.916 61 K CB 1.177 33.671 32.500 -0.010 0.000 1.041 61 K HN 0.092 nan 8.250 nan 0.000 0.455 62 T N 1.797 116.419 114.554 0.113 0.000 2.771 62 T HA 0.377 4.726 4.350 -0.002 0.000 0.291 62 T C 0.186 174.948 174.700 0.104 0.000 0.954 62 T CA -0.602 61.585 62.100 0.146 0.000 1.045 62 T CB 0.471 69.487 68.868 0.247 0.000 0.917 62 T HN 0.444 nan 8.240 nan 0.000 0.484 63 V N 1.197 121.150 119.914 0.065 0.000 3.167 63 V HA 0.736 4.855 4.120 -0.002 0.000 0.310 63 V C -1.111 175.005 176.094 0.037 0.000 1.207 63 V CA -1.372 60.988 62.300 0.100 0.000 1.059 63 V CB 2.116 34.072 31.823 0.221 0.000 1.079 63 V HN 0.638 nan 8.190 nan 0.000 0.446 64 K N 0.951 121.362 120.400 0.019 0.000 2.182 64 K HA 0.805 5.124 4.320 -0.002 0.000 0.262 64 K C -0.920 175.643 176.600 -0.061 0.000 0.957 64 K CA -0.615 55.655 56.287 -0.029 0.000 0.842 64 K CB 1.988 34.461 32.500 -0.045 0.000 1.099 64 K HN 0.977 nan 8.250 nan 0.000 0.438 65 V N -0.882 119.010 119.914 -0.038 0.000 2.962 65 V HA 0.543 4.661 4.120 -0.002 0.000 0.313 65 V C -0.937 175.136 176.094 -0.035 0.000 1.099 65 V CA -1.117 61.163 62.300 -0.032 0.000 0.971 65 V CB 1.849 33.676 31.823 0.007 0.000 1.028 65 V HN 0.709 nan 8.190 nan 0.000 0.430 66 K N 2.099 122.478 120.400 -0.036 0.000 2.185 66 K HA 0.669 4.988 4.320 -0.002 0.000 0.269 66 K C -0.968 175.614 176.600 -0.030 0.000 0.987 66 K CA -0.627 55.640 56.287 -0.033 0.000 0.865 66 K CB 1.882 34.361 32.500 -0.036 0.000 1.090 66 K HN 0.731 nan 8.250 nan 0.000 0.450 67 V N 6.928 126.818 119.914 -0.040 0.000 2.572 67 V HA 0.036 4.155 4.120 -0.002 0.000 0.291 67 V C 1.244 177.313 176.094 -0.042 0.000 1.039 67 V CA 0.150 62.416 62.300 -0.056 0.000 1.055 67 V CB 0.695 32.462 31.823 -0.092 0.000 0.969 67 V HN 0.830 nan 8.190 nan 0.000 0.482 68 I N 1.724 122.272 120.570 -0.036 0.000 4.244 68 I HA 0.484 4.653 4.170 -0.002 0.000 0.318 68 I C 0.821 176.924 176.117 -0.023 0.000 1.282 68 I CA 0.153 61.438 61.300 -0.026 0.000 1.276 68 I CB 0.424 38.413 38.000 -0.019 0.000 1.183 68 I HN 0.553 nan 8.210 nan 0.000 0.431 69 R N 1.107 121.592 120.500 -0.025 0.000 2.594 69 R HA 0.670 5.009 4.340 -0.002 0.000 0.265 69 R C -2.218 174.077 176.300 -0.008 0.000 1.070 69 R CA -0.476 55.617 56.100 -0.012 0.000 0.909 69 R CB 2.941 33.238 30.300 -0.005 0.000 1.243 69 R HN 0.002 nan 8.270 nan 0.000 0.455 70 V N 3.224 123.142 119.914 0.007 0.000 2.525 70 V HA 0.274 4.393 4.120 -0.002 0.000 0.299 70 V C -1.043 175.101 176.094 0.084 0.000 1.034 70 V CA -0.710 61.607 62.300 0.027 0.000 0.863 70 V CB 1.705 33.513 31.823 -0.025 0.000 0.999 70 V HN 0.703 nan 8.190 nan 0.000 0.423 71 D N 3.613 124.095 120.400 0.137 0.000 2.485 71 D HA 0.209 4.848 4.640 -0.002 0.000 0.229 71 D C 0.640 177.007 176.300 0.111 0.000 1.101 71 D CA -0.546 53.485 54.000 0.051 0.000 0.906 71 D CB 0.897 41.777 40.800 0.133 0.000 1.019 71 D HN 0.600 nan 8.370 nan 0.000 0.516 72 Y N 1.196 121.516 120.300 0.034 0.000 2.516 72 Y HA 0.069 4.618 4.550 -0.003 0.000 0.291 72 Y C 1.680 177.389 175.900 -0.319 0.000 1.131 72 Y CA 0.455 58.516 58.100 -0.064 0.000 1.281 72 Y CB -0.533 37.682 38.460 -0.409 0.000 1.013 72 Y HN 0.084 nan 8.280 nan 0.000 0.554 73 T N 0.497 114.711 114.554 -0.567 0.000 2.812 73 T HA -0.057 4.292 4.350 -0.002 0.000 0.264 73 T C 1.536 176.153 174.700 -0.138 0.000 1.042 73 T CA 1.442 63.343 62.100 -0.331 0.000 1.140 73 T CB -0.030 68.624 68.868 -0.357 0.000 0.870 73 T HN 0.220 nan 8.240 nan 0.000 0.445 74 K N 0.367 120.717 120.400 -0.083 0.000 2.356 74 K HA 0.289 4.608 4.320 -0.002 0.000 0.195 74 K C 1.355 177.834 176.600 -0.202 0.000 1.037 74 K CA 0.519 56.806 56.287 0.000 0.000 1.014 74 K CB 0.221 32.872 32.500 0.252 0.000 0.815 74 K HN 0.438 nan 8.250 nan 0.000 0.507 75 G N 1.523 110.199 108.800 -0.207 0.000 2.203 75 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.231 75 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.231 75 G C -0.747 173.946 174.900 -0.345 0.000 1.058 75 G CA -0.262 44.553 45.100 -0.475 0.000 0.781 75 G HN 0.225 nan 8.290 nan 0.000 0.496 76 Y N -1.209 119.274 120.300 0.305 0.000 2.499 76 Y HA 0.776 5.325 4.550 -0.002 0.000 0.347 76 Y C 0.611 176.674 175.900 0.272 0.000 0.987 76 Y CA -1.227 57.043 58.100 0.283 0.000 1.044 76 Y CB 1.901 40.445 38.460 0.141 0.000 1.245 76 Y HN 0.154 nan 8.280 nan 0.000 0.461 77 I N 2.834 123.615 120.570 0.352 0.000 2.569 77 I HA 0.296 4.465 4.170 -0.002 0.000 0.290 77 I C -1.447 174.728 176.117 0.096 0.000 1.088 77 I CA -0.861 60.520 61.300 0.135 0.000 1.047 77 I CB 2.088 40.082 38.000 -0.011 0.000 1.237 77 I HN 0.538 nan 8.210 nan 0.000 0.421 78 D N 5.706 126.126 120.400 0.034 0.000 2.217 78 D HA 0.587 5.226 4.640 -0.002 0.000 0.243 78 D C -0.443 175.847 176.300 -0.017 0.000 1.054 78 D CA -0.104 53.896 54.000 -0.000 0.000 0.838 78 D CB 2.513 43.306 40.800 -0.012 0.000 1.162 78 D HN 0.307 nan 8.370 nan 0.000 0.472 79 V N -0.214 119.689 119.914 -0.020 0.000 3.160 79 V HA 0.708 4.827 4.120 -0.002 0.000 0.310 79 V C -1.023 175.077 176.094 0.010 0.000 1.181 79 V CA -0.917 61.376 62.300 -0.011 0.000 1.047 79 V CB 2.626 34.444 31.823 -0.008 0.000 1.068 79 V HN 0.322 nan 8.190 nan 0.000 0.441 80 N N 0.780 119.496 118.700 0.026 0.000 2.258 80 N HA 0.402 5.141 4.740 -0.002 0.000 0.299 80 N C -1.337 174.231 175.510 0.097 0.000 1.047 80 N CA -0.311 52.781 53.050 0.070 0.000 0.814 80 N CB 1.898 40.410 38.487 0.042 0.000 1.413 80 N HN 0.982 nan 8.380 nan 0.000 0.478 81 Y N 1.741 122.076 120.300 0.057 0.000 2.610 81 Y HA -0.008 4.542 4.550 0.000 0.000 0.332 81 Y C 1.244 177.167 175.900 0.038 0.000 1.201 81 Y CA 0.917 59.036 58.100 0.033 0.000 1.465 81 Y CB 0.795 39.279 38.460 0.039 0.000 1.283 81 Y HN 0.613 nan 8.280 nan 0.000 0.563 82 K N 4.361 124.312 120.400 -0.748 0.000 2.313 82 K HA 0.370 4.688 4.320 -0.002 0.000 0.215 82 K C -0.207 175.837 176.600 -0.926 0.000 1.109 82 K CA 0.095 56.003 56.287 -0.632 0.000 0.895 82 K CB 0.586 32.910 32.500 -0.293 0.000 1.234 82 K HN 0.809 nan 8.250 nan 0.000 0.463 86 R N -0.934 119.600 120.500 0.056 0.000 2.153 86 R HA 0.140 4.478 4.340 -0.002 0.000 0.218 86 R C 1.668 177.996 176.300 0.047 0.000 1.072 86 R CA 3.025 59.152 56.100 0.044 0.000 0.990 86 R CB -2.017 28.305 30.300 0.036 0.000 0.889 86 R HN 1.353 nan 8.270 nan 0.000 0.452 87 H N -1.998 117.109 119.070 0.061 0.000 2.497 87 H HA 0.498 5.053 4.556 -0.002 0.000 0.282 87 H C 1.680 177.049 175.328 0.068 0.000 1.003 87 H CA 1.880 57.965 56.048 0.061 0.000 1.307 87 H CB -0.545 29.260 29.762 0.073 0.000 1.437 87 H HN 1.317 nan 8.280 nan 0.000 0.544 88 Q N 0.000 119.847 119.800 0.079 0.000 2.315 88 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 88 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 88 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 88 Q HN 0.000 nan 8.270 nan 0.000 0.481