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 1gtf_1_S DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.727 174.700 0.045 0.000 0.000 5 T CA 0.000 62.121 62.100 0.034 0.000 0.000 5 T CB 0.000 68.880 68.868 0.019 0.000 0.000 6 N N 1.270 120.002 118.700 0.053 0.000 2.320 6 N HA 0.262 5.002 4.740 0.000 0.000 0.237 6 N C -0.321 175.246 175.510 0.095 0.000 1.129 6 N CA -0.177 52.914 53.050 0.068 0.000 0.854 6 N CB 0.378 38.897 38.487 0.053 0.000 1.083 6 N HN 0.283 nan 8.380 nan 0.000 0.504 7 S N 0.295 116.063 115.700 0.113 0.000 2.593 7 S HA 0.024 4.494 4.470 0.000 0.000 0.269 7 S C 0.026 174.743 174.600 0.196 0.000 1.334 7 S CA -0.303 57.986 58.200 0.148 0.000 1.015 7 S CB 1.165 64.469 63.200 0.173 0.000 0.912 7 S HN 0.294 nan 8.310 nan 0.000 0.541 8 D N 0.349 120.866 120.400 0.194 0.000 2.361 8 D HA 0.368 5.008 4.640 0.000 0.000 0.239 8 D C -0.378 176.017 176.300 0.158 0.000 1.200 8 D CA 0.122 54.201 54.000 0.132 0.000 0.915 8 D CB 0.336 41.167 40.800 0.051 0.000 1.170 8 D HN 0.336 nan 8.370 nan 0.000 0.444 9 F N -0.786 119.141 119.950 -0.040 0.000 2.650 9 F HA 0.620 5.148 4.527 0.000 0.000 0.320 9 F C -0.945 174.760 175.800 -0.159 0.000 1.091 9 F CA -1.232 56.678 58.000 -0.151 0.000 0.962 9 F CB 0.756 39.693 39.000 -0.106 0.000 1.363 9 F HN 0.109 nan 8.300 nan 0.000 0.482 10 V N -0.379 119.522 119.914 -0.021 0.000 2.864 10 V HA 0.888 5.008 4.120 0.000 0.000 0.314 10 V C -1.297 174.851 176.094 0.089 0.000 1.073 10 V CA -1.078 61.178 62.300 -0.074 0.000 0.956 10 V CB 1.365 33.099 31.823 -0.149 0.000 1.023 10 V HN 0.866 nan 8.190 nan 0.000 0.435 11 V N 4.467 124.407 119.914 0.043 0.000 2.417 11 V HA 0.594 4.714 4.120 0.000 0.000 0.291 11 V C -0.307 175.785 176.094 -0.004 0.000 1.024 11 V CA -0.260 62.079 62.300 0.066 0.000 0.861 11 V CB 1.326 33.209 31.823 0.100 0.000 0.985 11 V HN 0.810 nan 8.190 nan 0.000 0.436 12 I N 4.741 125.318 120.570 0.011 0.000 2.439 12 I HA 0.467 4.637 4.170 0.000 0.000 0.285 12 I C -0.296 175.847 176.117 0.044 0.000 1.021 12 I CA -0.398 60.905 61.300 0.006 0.000 1.091 12 I CB 1.783 39.775 38.000 -0.014 0.000 1.242 12 I HN 0.510 nan 8.210 nan 0.000 0.439 13 K N 5.736 126.191 120.400 0.092 0.000 2.307 13 K HA 0.776 5.096 4.320 0.000 0.000 0.263 13 K C -0.486 176.164 176.600 0.084 0.000 0.973 13 K CA -0.520 55.828 56.287 0.102 0.000 0.846 13 K CB 1.531 34.127 32.500 0.161 0.000 1.100 13 K HN 0.707 nan 8.250 nan 0.000 0.438 14 A N 4.940 127.788 122.820 0.046 0.000 2.450 14 A HA 0.240 4.560 4.320 0.000 0.000 0.255 14 A C 0.469 178.072 177.584 0.032 0.000 1.096 14 A CA -0.300 51.757 52.037 0.032 0.000 0.778 14 A CB 0.037 19.046 19.000 0.015 0.000 1.031 14 A HN 0.929 nan 8.150 nan 0.000 0.494 15 L N 1.268 122.511 121.223 0.032 0.000 2.693 15 L HA 0.241 4.581 4.340 0.000 0.000 0.235 15 L C 0.674 177.552 176.870 0.012 0.000 1.127 15 L CA 0.210 55.064 54.840 0.023 0.000 0.914 15 L CB -0.324 41.754 42.059 0.033 0.000 1.193 15 L HN 0.959 nan 8.230 nan 0.000 0.502 16 E N -2.168 118.038 120.200 0.010 0.000 2.445 16 E HA 0.286 4.636 4.350 0.000 0.000 0.279 16 E C -1.518 175.084 176.600 0.002 0.000 1.018 16 E CA -0.994 55.409 56.400 0.005 0.000 0.816 16 E CB 1.095 30.797 29.700 0.005 0.000 1.356 16 E HN -0.227 nan 8.360 nan 0.000 0.462 17 D N -0.149 120.251 120.400 0.000 0.000 2.382 17 D HA 0.333 4.973 4.640 0.000 0.000 0.240 17 D C 0.998 177.296 176.300 -0.005 0.000 1.146 17 D CA 1.766 55.764 54.000 -0.002 0.000 0.897 17 D CB 1.114 41.912 40.800 -0.003 0.000 1.197 17 D HN 0.857 nan 8.370 nan 0.000 0.432 18 G N 0.353 109.148 108.800 -0.009 0.000 2.157 18 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 18 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 18 G C 0.386 175.275 174.900 -0.019 0.000 0.979 18 G CA 0.114 45.206 45.100 -0.014 0.000 0.650 18 G HN 0.495 nan 8.290 nan 0.000 0.529 19 V N 1.049 120.953 119.914 -0.017 0.000 2.788 19 V HA 0.168 4.288 4.120 0.000 0.000 0.307 19 V C 0.732 176.800 176.094 -0.042 0.000 1.069 19 V CA 0.336 62.622 62.300 -0.023 0.000 1.173 19 V CB 1.041 32.856 31.823 -0.013 0.000 0.925 19 V HN 0.444 nan 8.190 nan 0.000 0.492 20 N N 2.712 121.376 118.700 -0.060 0.000 2.399 20 N HA 0.410 5.150 4.740 0.000 0.000 0.280 20 N C -1.257 174.183 175.510 -0.117 0.000 1.008 20 N CA -0.450 52.541 53.050 -0.099 0.000 0.894 20 N CB 2.237 40.655 38.487 -0.114 0.000 1.273 20 N HN 0.388 nan 8.380 nan 0.000 0.486 21 V N 4.662 124.502 119.914 -0.123 0.000 2.333 21 V HA 0.435 4.555 4.120 0.000 0.000 0.274 21 V C 0.214 176.191 176.094 -0.196 0.000 1.028 21 V CA -0.436 61.788 62.300 -0.126 0.000 0.851 21 V CB 0.724 32.502 31.823 -0.075 0.000 1.000 21 V HN 0.506 nan 8.190 nan 0.000 0.456 22 I N 4.122 124.532 120.570 -0.268 0.000 2.362 22 I HA 0.529 4.699 4.170 0.000 0.000 0.289 22 I C 0.912 176.829 176.117 -0.332 0.000 0.994 22 I CA -0.374 60.661 61.300 -0.442 0.000 1.158 22 I CB 1.738 39.249 38.000 -0.815 0.000 1.315 22 I HN 0.662 nan 8.210 nan 0.000 0.451 23 G N 6.859 115.452 108.800 -0.344 0.000 2.333 23 G HA2 0.542 4.502 3.960 0.000 0.000 0.290 23 G HA3 0.542 4.502 3.960 0.000 0.000 0.290 23 G C -0.718 174.047 174.900 -0.225 0.000 1.150 23 G CA -0.320 44.612 45.100 -0.279 0.000 0.895 23 G HN 0.286 nan 8.290 nan 0.000 0.444 24 L N 2.043 123.322 121.223 0.095 0.000 2.325 24 L HA 0.388 4.728 4.340 0.000 0.000 0.279 24 L C 1.246 178.337 176.870 0.370 0.000 1.054 24 L CA -0.454 54.544 54.840 0.263 0.000 0.804 24 L CB 1.678 43.887 42.059 0.250 0.000 1.200 24 L HN 0.648 nan 8.230 nan 0.000 0.436 25 T N 0.285 115.069 114.554 0.384 0.000 2.888 25 T HA 0.219 4.569 4.350 0.000 0.000 0.301 25 T C 0.379 175.190 174.700 0.185 0.000 1.001 25 T CA -0.652 61.637 62.100 0.314 0.000 1.147 25 T CB 0.313 69.320 68.868 0.231 0.000 0.931 25 T HN 0.551 nan 8.240 nan 0.000 0.541 26 R N 1.709 122.288 120.500 0.133 0.000 2.590 26 R HA 0.478 4.818 4.340 0.000 0.000 0.274 26 R C 0.857 177.180 176.300 0.039 0.000 1.061 26 R CA 1.165 57.302 56.100 0.063 0.000 1.081 26 R CB -0.437 29.871 30.300 0.014 0.000 0.984 26 R HN 1.200 nan 8.270 nan 0.000 0.448 27 G N 1.176 109.991 108.800 0.025 0.000 2.331 27 G HA2 -0.039 3.921 3.960 0.000 0.000 0.479 27 G HA3 -0.039 3.921 3.960 0.000 0.000 0.479 27 G C 0.095 175.007 174.900 0.019 0.000 1.262 27 G CA -0.158 44.950 45.100 0.014 0.000 1.029 27 G HN 0.714 nan 8.290 nan 0.000 0.487 28 A N -0.776 122.053 122.820 0.015 0.000 2.015 28 A HA 0.308 4.628 4.320 0.000 0.000 0.219 28 A C 1.060 178.656 177.584 0.019 0.000 1.163 28 A CA 2.513 54.557 52.037 0.013 0.000 0.646 28 A CB -0.357 18.648 19.000 0.009 0.000 0.806 28 A HN 0.811 nan 8.150 nan 0.000 0.448 29 D N -0.917 119.500 120.400 0.028 0.000 2.193 29 D HA 0.493 5.133 4.640 0.000 0.000 0.249 29 D C -0.870 175.462 176.300 0.053 0.000 1.034 29 D CA 0.284 54.304 54.000 0.034 0.000 0.902 29 D CB 1.095 41.917 40.800 0.038 0.000 1.182 29 D HN -0.037 nan 8.370 nan 0.000 0.436 30 T N 3.724 118.307 114.554 0.048 0.000 3.064 30 T HA 0.377 4.727 4.350 0.000 0.000 0.367 30 T C -0.113 174.619 174.700 0.054 0.000 1.202 30 T CA -0.814 61.331 62.100 0.074 0.000 1.133 30 T CB 0.329 69.235 68.868 0.064 0.000 1.074 30 T HN 0.389 nan 8.240 nan 0.000 0.519 31 R N 0.798 121.355 120.500 0.095 0.000 2.950 31 R HA 0.728 5.068 4.340 0.000 0.000 0.253 31 R C -1.311 175.145 176.300 0.260 0.000 1.168 31 R CA -0.905 55.220 56.100 0.040 0.000 1.014 31 R CB 0.855 31.169 30.300 0.024 0.000 1.228 31 R HN 0.088 nan 8.270 nan 0.000 0.487 32 F N 1.787 121.764 119.950 0.046 0.000 2.410 32 F HA 0.240 4.767 4.527 -0.000 0.000 0.348 32 F C 1.237 177.070 175.800 0.056 0.000 1.106 32 F CA -0.945 57.060 58.000 0.007 0.000 1.163 32 F CB 0.965 39.946 39.000 -0.031 0.000 1.129 32 F HN 0.799 nan 8.300 nan 0.000 0.516 33 H N -0.580 118.638 119.070 0.247 0.000 2.729 33 H HA 0.249 4.805 4.556 -0.000 0.000 0.263 33 H C -0.307 175.138 175.328 0.195 0.000 0.961 33 H CA 0.292 56.449 56.048 0.182 0.000 1.217 33 H CB 0.288 30.140 29.762 0.151 0.000 1.447 33 H HN 0.567 nan 8.280 nan 0.000 0.496 34 H N -0.386 118.479 119.070 -0.341 0.000 3.085 34 H HA 0.475 5.031 4.556 -0.000 0.000 0.356 34 H C -1.684 173.497 175.328 -0.243 0.000 1.178 34 H CA -0.709 55.232 56.048 -0.179 0.000 1.214 34 H CB 2.050 31.756 29.762 -0.094 0.000 1.881 34 H HN 0.161 nan 8.280 nan 0.000 0.538 35 S N 3.286 118.488 115.700 -0.829 0.000 2.640 35 S HA 0.309 4.779 4.470 0.000 0.000 0.320 35 S C -1.019 173.175 174.600 -0.678 0.000 1.097 35 S CA -0.700 57.138 58.200 -0.603 0.000 1.092 35 S CB 0.750 63.727 63.200 -0.371 0.000 0.988 35 S HN 0.629 nan 8.310 nan 0.000 0.470 36 E N 3.537 123.525 120.200 -0.352 0.000 2.167 36 E HA 0.383 4.733 4.350 0.000 0.000 0.284 36 E C -1.009 175.536 176.600 -0.091 0.000 1.016 36 E CA -0.328 56.011 56.400 -0.101 0.000 0.817 36 E CB 0.590 30.345 29.700 0.092 0.000 1.080 36 E HN 0.411 nan 8.360 nan 0.000 0.397 37 K N 3.737 124.097 120.400 -0.067 0.000 2.227 37 K HA 0.412 4.732 4.320 0.000 0.000 0.280 37 K C -0.685 175.902 176.600 -0.022 0.000 1.041 37 K CA -0.189 56.069 56.287 -0.049 0.000 0.905 37 K CB 0.811 33.285 32.500 -0.045 0.000 1.068 37 K HN 0.464 nan 8.250 nan 0.000 0.470 38 L N 2.285 123.495 121.223 -0.020 0.000 2.334 38 L HA 0.449 4.789 4.340 0.000 0.000 0.273 38 L C -0.170 176.696 176.870 -0.007 0.000 1.013 38 L CA -1.097 53.737 54.840 -0.009 0.000 0.816 38 L CB 1.545 43.601 42.059 -0.006 0.000 1.278 38 L HN 0.529 nan 8.230 nan 0.000 0.431 39 D N 1.032 121.430 120.400 -0.003 0.000 2.332 39 D HA 0.163 4.803 4.640 0.000 0.000 0.252 39 D C -0.174 176.127 176.300 0.001 0.000 1.050 39 D CA -0.539 53.460 54.000 -0.002 0.000 0.970 39 D CB 1.417 42.216 40.800 -0.002 0.000 1.141 39 D HN 0.288 nan 8.370 nan 0.000 0.485 40 K N 0.044 120.445 120.400 0.001 0.000 2.472 40 K HA 0.172 4.492 4.320 0.000 0.000 0.280 40 K C 0.926 177.528 176.600 0.003 0.000 1.028 40 K CA 0.909 57.197 56.287 0.003 0.000 1.045 40 K CB -0.003 32.497 32.500 0.001 0.000 0.902 40 K HN 0.618 nan 8.250 nan 0.000 0.478 41 G N 3.032 111.836 108.800 0.007 0.000 2.284 41 G HA2 -0.260 3.700 3.960 0.000 0.000 0.230 41 G HA3 -0.260 3.700 3.960 0.000 0.000 0.230 41 G C -0.210 174.696 174.900 0.010 0.000 1.021 41 G CA 0.069 45.172 45.100 0.006 0.000 0.619 41 G HN 0.683 nan 8.290 nan 0.000 0.510 42 E N 0.200 120.406 120.200 0.009 0.000 2.398 42 E HA 0.448 4.798 4.350 0.000 0.000 0.263 42 E C -0.181 176.429 176.600 0.017 0.000 1.046 42 E CA 0.057 56.462 56.400 0.009 0.000 0.908 42 E CB 1.760 31.463 29.700 0.005 0.000 0.963 42 E HN 0.176 nan 8.360 nan 0.000 0.431 43 V N 3.530 123.453 119.914 0.015 0.000 2.604 43 V HA 0.332 4.452 4.120 0.000 0.000 0.305 43 V C -0.791 175.308 176.094 0.008 0.000 1.043 43 V CA -0.833 61.480 62.300 0.022 0.000 0.888 43 V CB 1.630 33.471 31.823 0.029 0.000 0.995 43 V HN 0.407 nan 8.190 nan 0.000 0.429 44 L N 6.188 127.416 121.223 0.008 0.000 2.362 44 L HA 0.712 5.052 4.340 0.000 0.000 0.275 44 L C -0.897 175.971 176.870 -0.004 0.000 0.998 44 L CA 0.024 54.861 54.840 -0.005 0.000 0.820 44 L CB 1.580 43.635 42.059 -0.007 0.000 1.270 44 L HN 0.573 nan 8.230 nan 0.000 0.415 45 I N 5.266 125.822 120.570 -0.023 0.000 2.382 45 I HA 0.749 4.919 4.170 0.000 0.000 0.286 45 I C -0.265 175.824 176.117 -0.046 0.000 1.002 45 I CA -0.256 61.031 61.300 -0.022 0.000 1.135 45 I CB 1.669 39.606 38.000 -0.104 0.000 1.288 45 I HN 0.743 nan 8.210 nan 0.000 0.448 46 A N 6.021 128.836 122.820 -0.009 0.000 2.374 46 A HA 0.692 5.012 4.320 0.000 0.000 0.305 46 A C -0.755 176.787 177.584 -0.070 0.000 1.053 46 A CA -0.617 51.388 52.037 -0.053 0.000 0.726 46 A CB 1.243 20.196 19.000 -0.079 0.000 1.229 46 A HN 0.668 nan 8.150 nan 0.000 0.431 47 Q N 0.556 120.322 119.800 -0.057 0.000 2.221 47 Q HA 0.512 4.852 4.340 0.000 0.000 0.242 47 Q C -1.141 174.754 176.000 -0.175 0.000 0.940 47 Q CA -0.402 55.372 55.803 -0.049 0.000 0.896 47 Q CB 1.099 29.868 28.738 0.052 0.000 1.226 47 Q HN 0.650 nan 8.270 nan 0.000 0.463 48 F N 0.866 120.870 119.950 0.090 0.000 2.418 48 F HA 0.229 4.756 4.527 0.000 0.000 0.341 48 F C 1.002 176.842 175.800 0.066 0.000 1.120 48 F CA 0.083 58.127 58.000 0.073 0.000 1.232 48 F CB 0.880 39.910 39.000 0.050 0.000 1.175 48 F HN 0.499 nan 8.300 nan 0.000 0.569 49 T N -2.081 112.630 114.554 0.263 0.000 2.681 49 T HA 0.255 4.605 4.350 0.000 0.000 0.296 49 T C 0.729 175.478 174.700 0.081 0.000 1.157 49 T CA -0.714 61.475 62.100 0.149 0.000 1.025 49 T CB 1.338 70.289 68.868 0.138 0.000 1.441 49 T HN 0.634 nan 8.240 nan 0.000 0.504 50 E N -0.194 120.007 120.200 0.001 0.000 2.130 50 E HA -0.268 4.082 4.350 0.000 0.000 0.196 50 E C 1.332 177.749 176.600 -0.304 0.000 0.998 50 E CA 1.845 58.143 56.400 -0.169 0.000 0.806 50 E CB -0.210 29.332 29.700 -0.263 0.000 0.738 50 E HN 0.762 nan 8.360 nan 0.000 0.459 51 H N -1.489 117.556 119.070 -0.040 0.000 2.582 51 H HA 0.194 4.750 4.556 0.001 0.000 0.269 51 H C -0.193 175.089 175.328 -0.077 0.000 0.962 51 H CA 0.918 56.879 56.048 -0.145 0.000 1.230 51 H CB 0.917 30.476 29.762 -0.338 0.000 1.445 51 H HN -0.094 nan 8.280 nan 0.000 0.528 52 T N -0.057 114.618 114.554 0.202 0.000 2.815 52 T HA 0.213 4.563 4.350 0.000 0.000 0.289 52 T C 0.492 175.410 174.700 0.363 0.000 1.000 52 T CA -0.430 61.894 62.100 0.373 0.000 0.958 52 T CB 1.340 70.467 68.868 0.431 0.000 0.944 52 T HN 0.288 nan 8.240 nan 0.000 0.442 53 S N 1.024 116.898 115.700 0.289 0.000 2.603 53 S HA 0.664 5.134 4.470 0.000 0.000 0.232 53 S C 0.444 175.115 174.600 0.120 0.000 1.016 53 S CA -0.333 57.960 58.200 0.155 0.000 0.976 53 S CB 0.487 63.706 63.200 0.031 0.000 0.921 53 S HN 0.870 nan 8.310 nan 0.000 0.516 54 A N 0.765 123.770 122.820 0.308 0.000 2.604 54 A HA 0.796 5.116 4.320 0.000 0.000 0.295 54 A C -1.565 176.196 177.584 0.296 0.000 1.067 54 A CA -0.732 51.487 52.037 0.304 0.000 0.683 54 A CB 1.032 20.127 19.000 0.159 0.000 1.281 54 A HN 0.373 nan 8.150 nan 0.000 0.407 55 I N 1.119 121.834 120.570 0.240 0.000 2.534 55 I HA 0.424 4.594 4.170 0.000 0.000 0.288 55 I C -0.370 175.768 176.117 0.036 0.000 1.077 55 I CA -0.423 60.928 61.300 0.085 0.000 1.051 55 I CB 2.317 40.328 38.000 0.018 0.000 1.234 55 I HN 0.703 nan 8.210 nan 0.000 0.425 56 K N 5.912 126.285 120.400 -0.046 0.000 2.292 56 K HA 0.726 5.046 4.320 0.000 0.000 0.257 56 K C -1.643 174.905 176.600 -0.088 0.000 0.940 56 K CA -0.522 55.736 56.287 -0.048 0.000 0.811 56 K CB 1.977 34.447 32.500 -0.050 0.000 1.120 56 K HN 0.392 nan 8.250 nan 0.000 0.428 57 V N 5.176 125.060 119.914 -0.049 0.000 2.378 57 V HA 0.449 4.569 4.120 0.000 0.000 0.288 57 V C -0.424 175.648 176.094 -0.036 0.000 1.016 57 V CA -0.818 61.451 62.300 -0.052 0.000 0.840 57 V CB 1.315 33.117 31.823 -0.035 0.000 0.994 57 V HN 0.766 nan 8.190 nan 0.000 0.431 58 R N 3.238 123.710 120.500 -0.047 0.000 2.387 58 R HA 0.772 5.112 4.340 0.000 0.000 0.314 58 R C 0.328 176.616 176.300 -0.020 0.000 0.958 58 R CA -0.098 55.986 56.100 -0.027 0.000 0.846 58 R CB 1.960 32.242 30.300 -0.030 0.000 1.147 58 R HN 1.087 nan 8.270 nan 0.000 0.447 59 G N 1.913 110.709 108.800 -0.007 0.000 2.541 59 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 59 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 59 G C -1.269 173.634 174.900 0.005 0.000 1.286 59 G CA -0.962 44.137 45.100 -0.002 0.000 0.894 59 G HN 0.513 nan 8.290 nan 0.000 0.575 60 K N 0.253 120.659 120.400 0.011 0.000 2.312 60 K HA 0.644 4.964 4.320 0.000 0.000 0.287 60 K C 0.215 176.834 176.600 0.031 0.000 1.062 60 K CA 0.331 56.631 56.287 0.022 0.000 0.934 60 K CB 0.358 32.871 32.500 0.021 0.000 1.027 60 K HN 1.640 nan 8.250 nan 0.000 0.478 61 A N 4.111 126.958 122.820 0.046 0.000 2.594 61 A HA 0.324 4.644 4.320 0.000 0.000 0.295 61 A C -2.205 175.449 177.584 0.116 0.000 1.071 61 A CA -0.758 51.319 52.037 0.067 0.000 0.685 61 A CB 0.837 19.857 19.000 0.033 0.000 1.285 61 A HN 0.727 nan 8.150 nan 0.000 0.405 62 Y N 1.453 121.753 120.300 -0.001 0.000 2.330 62 Y HA 0.755 5.305 4.550 -0.000 0.000 0.336 62 Y C -0.820 175.081 175.900 0.003 0.000 1.036 62 Y CA -0.774 57.327 58.100 0.002 0.000 1.125 62 Y CB 0.903 39.365 38.460 0.003 0.000 1.194 62 Y HN 0.541 nan 8.280 nan 0.000 0.469 63 I N 6.333 126.605 120.570 -0.495 0.000 2.498 63 I HA 0.336 4.506 4.170 0.000 0.000 0.290 63 I C -1.038 174.782 176.117 -0.496 0.000 1.032 63 I CA -0.763 60.328 61.300 -0.349 0.000 1.073 63 I CB 2.064 39.958 38.000 -0.177 0.000 1.251 63 I HN 0.545 nan 8.210 nan 0.000 0.426 64 Q N 4.485 124.080 119.800 -0.342 0.000 2.333 64 Q HA 0.622 4.962 4.340 0.000 0.000 0.267 64 Q C -0.504 175.385 176.000 -0.185 0.000 1.012 64 Q CA -0.716 54.934 55.803 -0.254 0.000 0.824 64 Q CB 2.807 31.452 28.738 -0.156 0.000 1.290 64 Q HN 0.777 nan 8.270 nan 0.000 0.449 65 T N -2.415 112.028 114.554 -0.184 0.000 2.804 65 T HA 0.349 4.699 4.350 0.000 0.000 0.290 65 T C 0.651 175.189 174.700 -0.270 0.000 1.099 65 T CA -0.886 61.070 62.100 -0.240 0.000 1.011 65 T CB 1.411 70.163 68.868 -0.192 0.000 1.291 65 T HN 0.666 nan 8.240 nan 0.000 0.523 66 R N -0.451 119.809 120.500 -0.400 0.000 2.170 66 R HA -0.142 4.198 4.340 0.000 0.000 0.242 66 R C 1.184 177.332 176.300 -0.254 0.000 1.145 66 R CA 1.619 57.489 56.100 -0.382 0.000 0.984 66 R CB -0.392 29.592 30.300 -0.526 0.000 0.869 66 R HN 0.677 nan 8.270 nan 0.000 0.455 67 H N -1.275 117.757 119.070 -0.064 0.000 2.551 67 H HA 0.336 4.892 4.556 0.000 0.000 0.271 67 H C 0.875 176.178 175.328 -0.041 0.000 0.984 67 H CA 0.762 56.785 56.048 -0.043 0.000 1.164 67 H CB 0.815 30.558 29.762 -0.031 0.000 1.437 67 H HN 0.484 nan 8.280 nan 0.000 0.550 68 G N 0.017 108.829 108.800 0.020 0.000 2.298 68 G HA2 0.029 3.989 3.960 0.000 0.000 0.309 68 G HA3 0.029 3.989 3.960 0.000 0.000 0.309 68 G C -0.945 173.924 174.900 -0.053 0.000 1.279 68 G CA -0.406 44.694 45.100 -0.001 0.000 1.042 68 G HN 0.372 nan 8.290 nan 0.000 0.480 69 V N -1.592 118.290 119.914 -0.054 0.000 2.919 69 V HA 0.968 5.088 4.120 0.000 0.000 0.316 69 V C 0.127 176.164 176.094 -0.095 0.000 1.077 69 V CA -0.717 61.499 62.300 -0.140 0.000 0.977 69 V CB 1.727 33.479 31.823 -0.118 0.000 1.039 69 V HN 1.770 nan 8.190 nan 0.000 0.441 70 I N 0.310 120.783 120.570 -0.161 0.000 2.882 70 I HA 0.502 4.672 4.170 0.000 0.000 0.298 70 I C -1.183 174.898 176.117 -0.060 0.000 1.462 70 I CA -0.315 60.947 61.300 -0.064 0.000 1.000 70 I CB 2.486 40.462 38.000 -0.041 0.000 1.340 70 I HN 0.900 nan 8.210 nan 0.000 0.462 71 E N 3.560 123.773 120.200 0.023 0.000 2.171 71 E HA 0.419 4.769 4.350 0.000 0.000 0.271 71 E C -0.834 175.784 176.600 0.030 0.000 0.916 71 E CA -0.642 55.792 56.400 0.057 0.000 0.774 71 E CB 1.898 31.663 29.700 0.108 0.000 1.128 71 E HN 0.580 nan 8.360 nan 0.000 0.403 72 S N 2.641 118.355 115.700 0.024 0.000 2.617 72 S HA 0.348 4.818 4.470 0.000 0.000 0.269 72 S C -0.067 174.547 174.600 0.024 0.000 1.292 72 S CA -0.759 57.451 58.200 0.017 0.000 1.010 72 S CB 1.342 64.546 63.200 0.007 0.000 0.944 72 S HN 0.446 nan 8.310 nan 0.000 0.536 73 E N -0.144 120.068 120.200 0.019 0.000 2.248 73 E HA 0.617 4.967 4.350 0.000 0.000 0.267 73 E C -0.165 176.444 176.600 0.014 0.000 0.877 73 E CA -0.909 55.502 56.400 0.018 0.000 0.759 73 E CB 2.167 31.878 29.700 0.019 0.000 1.182 73 E HN 0.830 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.807 108.800 0.012 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.105 45.100 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925