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_B DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.728 174.600 0.213 0.000 1.055 7 S CA 0.000 58.292 58.200 0.153 0.000 1.107 7 S CB 0.000 63.300 63.200 0.167 0.000 0.593 8 D N 1.651 122.191 120.400 0.233 0.000 2.368 8 D HA 0.520 5.160 4.640 -0.000 0.000 0.240 8 D C -0.067 176.369 176.300 0.227 0.000 1.169 8 D CA 0.677 54.794 54.000 0.196 0.000 0.906 8 D CB 0.465 41.389 40.800 0.207 0.000 1.187 8 D HN 0.434 nan 8.370 nan 0.000 0.435 9 F N -1.607 118.340 119.950 -0.004 0.000 2.650 9 F HA 0.670 5.197 4.527 -0.001 0.000 0.320 9 F C -1.260 174.461 175.800 -0.132 0.000 1.091 9 F CA -1.052 56.874 58.000 -0.122 0.000 0.962 9 F CB 0.868 39.818 39.000 -0.083 0.000 1.363 9 F HN 0.017 nan 8.300 nan 0.000 0.482 10 V N 1.778 121.671 119.914 -0.035 0.000 2.735 10 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 10 V C -0.822 175.329 176.094 0.095 0.000 1.061 10 V CA -0.925 61.323 62.300 -0.088 0.000 0.913 10 V CB 1.953 33.688 31.823 -0.148 0.000 1.005 10 V HN 0.773 nan 8.190 nan 0.000 0.428 11 V N 5.255 125.214 119.914 0.074 0.000 2.435 11 V HA 0.566 4.686 4.120 -0.000 0.000 0.290 11 V C -0.615 175.512 176.094 0.055 0.000 1.030 11 V CA -0.390 61.976 62.300 0.110 0.000 0.881 11 V CB 1.529 33.443 31.823 0.150 0.000 0.983 11 V HN 0.672 nan 8.190 nan 0.000 0.445 12 I N 4.701 125.302 120.570 0.051 0.000 2.447 12 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 12 I C -0.243 175.911 176.117 0.061 0.000 1.023 12 I CA -0.284 61.042 61.300 0.043 0.000 1.083 12 I CB 1.755 39.761 38.000 0.010 0.000 1.245 12 I HN 0.500 nan 8.210 nan 0.000 0.434 13 K N 5.382 125.839 120.400 0.096 0.000 2.307 13 K HA 0.813 5.133 4.320 -0.000 0.000 0.263 13 K C -0.531 176.109 176.600 0.066 0.000 0.973 13 K CA -0.607 55.726 56.287 0.078 0.000 0.846 13 K CB 1.375 33.929 32.500 0.089 0.000 1.100 13 K HN 0.738 nan 8.250 nan 0.000 0.438 14 A N 5.319 128.159 122.820 0.034 0.000 2.454 14 A HA 0.202 4.522 4.320 -0.000 0.000 0.260 14 A C 0.516 178.113 177.584 0.021 0.000 1.106 14 A CA -0.227 51.824 52.037 0.023 0.000 0.780 14 A CB -0.075 18.930 19.000 0.008 0.000 1.044 14 A HN 0.937 nan 8.150 nan 0.000 0.498 15 L N 1.661 122.900 121.223 0.026 0.000 2.640 15 L HA 0.223 4.563 4.340 -0.000 0.000 0.230 15 L C 0.764 177.639 176.870 0.009 0.000 1.123 15 L CA 0.270 55.121 54.840 0.018 0.000 0.900 15 L CB -0.400 41.679 42.059 0.033 0.000 1.146 15 L HN 0.964 nan 8.230 nan 0.000 0.484 16 E N -2.321 117.883 120.200 0.007 0.000 2.437 16 E HA 0.254 4.604 4.350 -0.000 0.000 0.280 16 E C -1.518 175.082 176.600 -0.001 0.000 1.044 16 E CA -0.979 55.422 56.400 0.002 0.000 0.826 16 E CB 1.050 30.753 29.700 0.004 0.000 1.358 16 E HN -0.232 nan 8.360 nan 0.000 0.459 17 D N -0.030 120.368 120.400 -0.003 0.000 2.399 17 D HA 0.328 4.968 4.640 -0.000 0.000 0.241 17 D C 0.970 177.266 176.300 -0.007 0.000 1.133 17 D CA 1.888 55.886 54.000 -0.005 0.000 0.890 17 D CB 1.077 41.874 40.800 -0.005 0.000 1.201 17 D HN 0.859 nan 8.370 nan 0.000 0.432 18 G N 0.510 109.304 108.800 -0.011 0.000 2.136 18 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 18 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 18 G C 0.311 175.198 174.900 -0.022 0.000 0.989 18 G CA 0.056 45.146 45.100 -0.016 0.000 0.682 18 G HN 0.480 nan 8.290 nan 0.000 0.522 19 V N 1.373 121.275 119.914 -0.020 0.000 2.655 19 V HA 0.245 4.364 4.120 -0.000 0.000 0.300 19 V C 0.484 176.552 176.094 -0.043 0.000 1.044 19 V CA -0.198 62.087 62.300 -0.025 0.000 1.095 19 V CB 1.138 32.952 31.823 -0.015 0.000 0.952 19 V HN 0.418 nan 8.190 nan 0.000 0.485 20 N N 3.325 121.989 118.700 -0.061 0.000 2.372 20 N HA 0.463 5.202 4.740 -0.000 0.000 0.291 20 N C -1.031 174.412 175.510 -0.113 0.000 1.024 20 N CA -0.366 52.627 53.050 -0.096 0.000 0.873 20 N CB 2.282 40.699 38.487 -0.117 0.000 1.206 20 N HN 0.358 nan 8.380 nan 0.000 0.486 21 V N 3.890 123.733 119.914 -0.119 0.000 2.357 21 V HA 0.486 4.606 4.120 -0.000 0.000 0.284 21 V C 0.224 176.212 176.094 -0.177 0.000 1.018 21 V CA -0.591 61.636 62.300 -0.121 0.000 0.841 21 V CB 1.024 32.805 31.823 -0.070 0.000 0.991 21 V HN 0.495 nan 8.190 nan 0.000 0.437 22 I N 3.873 124.295 120.570 -0.247 0.000 2.406 22 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 22 I C 0.771 176.704 176.117 -0.308 0.000 0.999 22 I CA -0.425 60.645 61.300 -0.383 0.000 1.124 22 I CB 1.982 39.562 38.000 -0.700 0.000 1.289 22 I HN 0.686 nan 8.210 nan 0.000 0.441 23 G N 6.398 115.010 108.800 -0.312 0.000 2.332 23 G HA2 0.622 4.582 3.960 -0.000 0.000 0.310 23 G HA3 0.622 4.582 3.960 -0.000 0.000 0.310 23 G C -0.955 173.854 174.900 -0.152 0.000 1.123 23 G CA -0.361 44.600 45.100 -0.233 0.000 0.873 23 G HN 0.289 nan 8.290 nan 0.000 0.460 24 L N 1.745 123.043 121.223 0.125 0.000 2.309 24 L HA 0.413 4.752 4.340 -0.000 0.000 0.282 24 L C 1.226 178.311 176.870 0.358 0.000 1.036 24 L CA -0.473 54.537 54.840 0.282 0.000 0.806 24 L CB 1.837 44.056 42.059 0.265 0.000 1.220 24 L HN 0.687 nan 8.230 nan 0.000 0.429 25 T N 0.318 115.096 114.554 0.374 0.000 2.940 25 T HA 0.220 4.569 4.350 -0.000 0.000 0.309 25 T C 0.309 175.114 174.700 0.175 0.000 1.056 25 T CA -0.593 61.684 62.100 0.294 0.000 1.137 25 T CB 0.442 69.438 68.868 0.214 0.000 0.976 25 T HN 0.561 nan 8.240 nan 0.000 0.547 26 R N 1.427 122.002 120.500 0.124 0.000 2.490 26 R HA 0.538 4.878 4.340 -0.000 0.000 0.280 26 R C 0.722 177.040 176.300 0.031 0.000 1.077 26 R CA 0.832 56.968 56.100 0.061 0.000 1.065 26 R CB -0.163 30.147 30.300 0.017 0.000 1.003 26 R HN 1.198 nan 8.270 nan 0.000 0.470 27 G N 1.003 109.815 108.800 0.020 0.000 2.316 27 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.349 27 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.349 27 G C -0.030 174.879 174.900 0.015 0.000 1.274 27 G CA -0.209 44.896 45.100 0.009 0.000 1.018 27 G HN 0.687 nan 8.290 nan 0.000 0.486 28 A N -0.894 121.933 122.820 0.010 0.000 2.066 28 A HA 0.272 4.591 4.320 -0.000 0.000 0.218 28 A C 1.022 178.615 177.584 0.016 0.000 1.157 28 A CA 2.139 54.182 52.037 0.010 0.000 0.670 28 A CB -0.243 18.761 19.000 0.006 0.000 0.804 28 A HN 0.780 nan 8.150 nan 0.000 0.453 29 D N 0.107 120.520 120.400 0.023 0.000 2.198 29 D HA 0.335 4.974 4.640 -0.000 0.000 0.245 29 D C -1.171 175.156 176.300 0.045 0.000 1.079 29 D CA 0.174 54.190 54.000 0.028 0.000 0.854 29 D CB 1.084 41.903 40.800 0.030 0.000 1.148 29 D HN 0.013 nan 8.370 nan 0.000 0.456 30 T N 4.737 119.314 114.554 0.039 0.000 2.833 30 T HA 0.478 4.828 4.350 -0.000 0.000 0.297 30 T C -0.116 174.606 174.700 0.037 0.000 1.015 30 T CA -0.788 61.347 62.100 0.059 0.000 0.963 30 T CB 1.053 69.952 68.868 0.052 0.000 0.955 30 T HN 0.502 nan 8.240 nan 0.000 0.449 31 R N 1.179 121.730 120.500 0.085 0.000 2.752 31 R HA 0.648 4.988 4.340 -0.000 0.000 0.271 31 R C -1.563 174.871 176.300 0.223 0.000 1.026 31 R CA -1.002 55.115 56.100 0.028 0.000 0.901 31 R CB 0.738 31.046 30.300 0.013 0.000 1.243 31 R HN 0.191 nan 8.270 nan 0.000 0.463 32 F N 2.139 122.118 119.950 0.049 0.000 2.456 32 F HA 0.221 4.747 4.527 -0.001 0.000 0.358 32 F C 1.329 177.162 175.800 0.054 0.000 1.095 32 F CA -0.527 57.478 58.000 0.008 0.000 1.216 32 F CB 0.728 39.712 39.000 -0.028 0.000 1.125 32 F HN 0.815 nan 8.300 nan 0.000 0.549 33 H N -1.012 118.214 119.070 0.260 0.000 2.874 33 H HA 0.275 4.831 4.556 -0.000 0.000 0.264 33 H C -0.409 175.046 175.328 0.212 0.000 1.007 33 H CA 0.074 56.236 56.048 0.191 0.000 1.207 33 H CB 0.227 30.084 29.762 0.159 0.000 1.487 33 H HN 0.573 nan 8.280 nan 0.000 0.505 34 H N -0.292 118.579 119.070 -0.331 0.000 3.085 34 H HA 0.506 5.062 4.556 -0.000 0.000 0.356 34 H C -1.680 173.530 175.328 -0.197 0.000 1.178 34 H CA -0.707 55.247 56.048 -0.156 0.000 1.214 34 H CB 2.077 31.798 29.762 -0.068 0.000 1.881 34 H HN 0.158 nan 8.280 nan 0.000 0.538 35 S N 3.326 118.560 115.700 -0.776 0.000 2.596 35 S HA 0.319 4.789 4.470 -0.000 0.000 0.318 35 S C -1.056 173.157 174.600 -0.646 0.000 1.097 35 S CA -0.687 57.184 58.200 -0.548 0.000 1.080 35 S CB 0.769 63.778 63.200 -0.319 0.000 0.991 35 S HN 0.628 nan 8.310 nan 0.000 0.471 36 E N 3.538 123.537 120.200 -0.334 0.000 2.146 36 E HA 0.297 4.647 4.350 -0.000 0.000 0.282 36 E C -0.575 175.974 176.600 -0.085 0.000 0.989 36 E CA -0.348 55.989 56.400 -0.103 0.000 0.799 36 E CB 0.767 30.514 29.700 0.079 0.000 1.088 36 E HN 0.541 nan 8.360 nan 0.000 0.397 37 K N 5.033 125.395 120.400 -0.064 0.000 2.258 37 K HA 0.305 4.625 4.320 -0.000 0.000 0.284 37 K C -0.849 175.737 176.600 -0.022 0.000 1.051 37 K CA -0.427 55.831 56.287 -0.048 0.000 0.923 37 K CB 0.449 32.922 32.500 -0.044 0.000 1.046 37 K HN 0.564 nan 8.250 nan 0.000 0.474 38 L N 3.979 125.189 121.223 -0.021 0.000 2.322 38 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 38 L C -0.243 176.621 176.870 -0.009 0.000 1.014 38 L CA -0.999 53.835 54.840 -0.011 0.000 0.815 38 L CB 1.636 43.691 42.059 -0.008 0.000 1.247 38 L HN 0.663 nan 8.230 nan 0.000 0.421 39 D N 1.747 122.144 120.400 -0.006 0.000 2.432 39 D HA 0.182 4.822 4.640 -0.000 0.000 0.258 39 D C -0.115 176.183 176.300 -0.003 0.000 1.146 39 D CA -0.527 53.470 54.000 -0.005 0.000 1.015 39 D CB 1.193 41.990 40.800 -0.005 0.000 1.107 39 D HN 0.261 nan 8.370 nan 0.000 0.529 40 K N -0.142 120.256 120.400 -0.004 0.000 2.451 40 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 40 K C 0.864 177.461 176.600 -0.005 0.000 1.020 40 K CA 0.807 57.092 56.287 -0.003 0.000 1.008 40 K CB 0.051 32.549 32.500 -0.005 0.000 0.917 40 K HN 0.578 nan 8.250 nan 0.000 0.478 41 G N 2.922 111.719 108.800 -0.005 0.000 2.241 41 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 41 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 41 G C -0.213 174.684 174.900 -0.005 0.000 0.998 41 G CA 0.095 45.189 45.100 -0.009 0.000 0.621 41 G HN 0.673 nan 8.290 nan 0.000 0.519 42 E N 0.020 120.220 120.200 -0.001 0.000 2.383 42 E HA 0.495 4.845 4.350 -0.000 0.000 0.264 42 E C -0.217 176.388 176.600 0.007 0.000 1.050 42 E CA -0.143 56.257 56.400 0.001 0.000 0.896 42 E CB 1.898 31.599 29.700 0.000 0.000 0.982 42 E HN 0.156 nan 8.360 nan 0.000 0.424 43 V N 3.445 123.364 119.914 0.008 0.000 2.540 43 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 43 V C -0.870 175.230 176.094 0.011 0.000 1.035 43 V CA -0.837 61.473 62.300 0.017 0.000 0.873 43 V CB 1.648 33.483 31.823 0.019 0.000 0.992 43 V HN 0.416 nan 8.190 nan 0.000 0.428 44 L N 6.114 127.346 121.223 0.015 0.000 2.341 44 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 44 L C -0.840 176.040 176.870 0.017 0.000 1.005 44 L CA 0.020 54.865 54.840 0.008 0.000 0.818 44 L CB 1.547 43.608 42.059 0.003 0.000 1.259 44 L HN 0.570 nan 8.230 nan 0.000 0.418 45 I N 5.273 125.844 120.570 0.002 0.000 2.382 45 I HA 0.701 4.871 4.170 -0.000 0.000 0.285 45 I C -0.278 175.836 176.117 -0.006 0.000 1.007 45 I CA -0.214 61.098 61.300 0.020 0.000 1.142 45 I CB 1.650 39.621 38.000 -0.048 0.000 1.289 45 I HN 0.709 nan 8.210 nan 0.000 0.453 46 A N 6.109 128.943 122.820 0.023 0.000 2.343 46 A HA 0.690 5.010 4.320 -0.000 0.000 0.316 46 A C -0.568 176.985 177.584 -0.053 0.000 1.104 46 A CA -0.613 51.403 52.037 -0.035 0.000 0.768 46 A CB 1.024 19.981 19.000 -0.072 0.000 1.213 46 A HN 0.668 nan 8.150 nan 0.000 0.456 47 Q N 0.652 120.428 119.800 -0.040 0.000 2.260 47 Q HA 0.448 4.788 4.340 -0.000 0.000 0.238 47 Q C -1.123 174.778 176.000 -0.165 0.000 0.948 47 Q CA -0.277 55.506 55.803 -0.034 0.000 0.895 47 Q CB 0.966 29.738 28.738 0.057 0.000 1.218 47 Q HN 0.651 nan 8.270 nan 0.000 0.470 48 F N 0.932 120.938 119.950 0.094 0.000 2.429 48 F HA 0.213 4.740 4.527 0.000 0.000 0.348 48 F C 1.012 176.856 175.800 0.073 0.000 1.109 48 F CA 0.106 58.152 58.000 0.076 0.000 1.232 48 F CB 0.914 39.946 39.000 0.053 0.000 1.157 48 F HN 0.496 nan 8.300 nan 0.000 0.564 49 T N -1.909 112.807 114.554 0.271 0.000 2.754 49 T HA 0.256 4.606 4.350 -0.000 0.000 0.296 49 T C 0.708 175.475 174.700 0.112 0.000 1.205 49 T CA -0.701 61.499 62.100 0.167 0.000 1.009 49 T CB 1.329 70.291 68.868 0.156 0.000 1.368 49 T HN 0.643 nan 8.240 nan 0.000 0.509 50 E N -0.304 119.924 120.200 0.048 0.000 2.171 50 E HA -0.255 4.094 4.350 -0.000 0.000 0.197 50 E C 1.175 177.619 176.600 -0.261 0.000 0.997 50 E CA 1.760 58.093 56.400 -0.112 0.000 0.810 50 E CB -0.203 29.398 29.700 -0.166 0.000 0.738 50 E HN 0.768 nan 8.360 nan 0.000 0.467 51 H N -1.572 117.506 119.070 0.012 0.000 2.595 51 H HA 0.230 4.786 4.556 0.000 0.000 0.265 51 H C -0.344 175.009 175.328 0.042 0.000 0.953 51 H CA 0.802 56.824 56.048 -0.043 0.000 1.197 51 H CB 1.066 30.720 29.762 -0.180 0.000 1.438 51 H HN -0.102 nan 8.280 nan 0.000 0.531 52 T N -0.025 114.677 114.554 0.247 0.000 2.864 52 T HA 0.203 4.553 4.350 -0.000 0.000 0.299 52 T C 0.427 175.340 174.700 0.356 0.000 1.011 52 T CA -0.476 61.834 62.100 0.351 0.000 0.975 52 T CB 1.281 70.374 68.868 0.374 0.000 0.962 52 T HN 0.279 nan 8.240 nan 0.000 0.448 53 S N 1.018 116.893 115.700 0.291 0.000 2.559 53 S HA 0.666 5.136 4.470 -0.000 0.000 0.226 53 S C 0.453 175.164 174.600 0.184 0.000 1.000 53 S CA -0.361 57.957 58.200 0.196 0.000 0.948 53 S CB 0.481 63.714 63.200 0.055 0.000 0.870 53 S HN 0.862 nan 8.310 nan 0.000 0.497 54 A N 0.798 123.823 122.820 0.341 0.000 2.589 54 A HA 0.786 5.105 4.320 -0.000 0.000 0.296 54 A C -1.456 176.303 177.584 0.293 0.000 1.062 54 A CA -0.721 51.514 52.037 0.329 0.000 0.686 54 A CB 1.040 20.144 19.000 0.173 0.000 1.282 54 A HN 0.374 nan 8.150 nan 0.000 0.404 55 I N 1.234 121.948 120.570 0.239 0.000 2.533 55 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 55 I C -0.266 175.860 176.117 0.014 0.000 1.056 55 I CA -0.488 60.850 61.300 0.063 0.000 1.057 55 I CB 2.322 40.306 38.000 -0.027 0.000 1.240 55 I HN 0.707 nan 8.210 nan 0.000 0.423 56 K N 5.676 126.028 120.400 -0.081 0.000 2.270 56 K HA 0.746 5.065 4.320 -0.000 0.000 0.255 56 K C -1.688 174.842 176.600 -0.117 0.000 0.936 56 K CA -0.540 55.692 56.287 -0.091 0.000 0.809 56 K CB 2.142 34.555 32.500 -0.144 0.000 1.131 56 K HN 0.396 nan 8.250 nan 0.000 0.427 57 V N 4.318 124.189 119.914 -0.072 0.000 2.448 57 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 57 V C -0.463 175.599 176.094 -0.054 0.000 1.025 57 V CA -0.859 61.401 62.300 -0.067 0.000 0.859 57 V CB 1.344 33.141 31.823 -0.043 0.000 0.988 57 V HN 0.767 nan 8.190 nan 0.000 0.431 58 R N 3.012 123.475 120.500 -0.062 0.000 2.480 58 R HA 0.732 5.071 4.340 -0.000 0.000 0.306 58 R C 0.040 176.322 176.300 -0.031 0.000 0.958 58 R CA 0.516 56.591 56.100 -0.042 0.000 0.861 58 R CB 1.735 32.003 30.300 -0.054 0.000 1.171 58 R HN 1.194 nan 8.270 nan 0.000 0.445 59 G N 2.538 111.329 108.800 -0.015 0.000 2.479 59 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 59 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 59 G C -1.494 173.407 174.900 0.001 0.000 1.295 59 G CA -0.867 44.229 45.100 -0.008 0.000 0.922 59 G HN 0.589 nan 8.290 nan 0.000 0.582 60 K N 0.257 120.662 120.400 0.008 0.000 2.349 60 K HA 0.631 4.950 4.320 -0.000 0.000 0.289 60 K C 0.284 176.903 176.600 0.032 0.000 1.064 60 K CA 0.394 56.694 56.287 0.020 0.000 0.947 60 K CB 0.258 32.770 32.500 0.021 0.000 1.007 60 K HN 1.553 nan 8.250 nan 0.000 0.478 61 A N 4.205 127.053 122.820 0.045 0.000 2.587 61 A HA 0.354 4.674 4.320 -0.000 0.000 0.293 61 A C -2.177 175.481 177.584 0.123 0.000 1.087 61 A CA -0.729 51.350 52.037 0.070 0.000 0.692 61 A CB 0.852 19.874 19.000 0.036 0.000 1.291 61 A HN 0.723 nan 8.150 nan 0.000 0.407 62 Y N 1.047 121.345 120.300 -0.004 0.000 2.335 62 Y HA 0.707 5.256 4.550 -0.001 0.000 0.339 62 Y C -0.660 175.239 175.900 -0.002 0.000 0.987 62 Y CA -0.420 57.679 58.100 -0.001 0.000 1.140 62 Y CB 0.932 39.392 38.460 0.001 0.000 1.173 62 Y HN 0.528 nan 8.280 nan 0.000 0.486 63 I N 5.872 126.310 120.570 -0.220 0.000 2.509 63 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 63 I C -1.021 174.968 176.117 -0.212 0.000 1.020 63 I CA -0.726 60.495 61.300 -0.131 0.000 1.088 63 I CB 2.043 39.986 38.000 -0.096 0.000 1.267 63 I HN 0.515 nan 8.210 nan 0.000 0.430 64 Q N 4.193 123.934 119.800 -0.098 0.000 2.337 64 Q HA 0.668 5.008 4.340 -0.000 0.000 0.266 64 Q C -0.509 175.413 176.000 -0.131 0.000 1.023 64 Q CA -0.831 54.910 55.803 -0.105 0.000 0.829 64 Q CB 2.720 31.445 28.738 -0.021 0.000 1.306 64 Q HN 0.769 nan 8.270 nan 0.000 0.449 65 T N -2.494 111.959 114.554 -0.167 0.000 2.716 65 T HA 0.370 4.719 4.350 -0.000 0.000 0.286 65 T C 0.559 175.089 174.700 -0.285 0.000 1.052 65 T CA -0.889 61.053 62.100 -0.263 0.000 1.024 65 T CB 1.328 70.050 68.868 -0.243 0.000 1.349 65 T HN 0.677 nan 8.240 nan 0.000 0.525 66 R N -0.450 119.809 120.500 -0.401 0.000 2.200 66 R HA -0.107 4.232 4.340 -0.000 0.000 0.234 66 R C 1.370 177.564 176.300 -0.176 0.000 1.127 66 R CA 1.571 57.482 56.100 -0.316 0.000 0.989 66 R CB -0.497 29.591 30.300 -0.352 0.000 0.869 66 R HN 0.690 nan 8.270 nan 0.000 0.459 67 H N -1.116 117.914 119.070 -0.066 0.000 2.539 67 H HA 0.330 4.886 4.556 -0.000 0.000 0.267 67 H C 1.010 176.307 175.328 -0.051 0.000 0.982 67 H CA 0.761 56.780 56.048 -0.049 0.000 1.146 67 H CB 0.596 30.335 29.762 -0.040 0.000 1.382 67 H HN 0.474 nan 8.280 nan 0.000 0.577 68 G N -0.030 108.775 108.800 0.009 0.000 2.306 68 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.262 68 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.262 68 G C -0.943 173.914 174.900 -0.071 0.000 1.263 68 G CA -0.388 44.701 45.100 -0.018 0.000 1.088 68 G HN 0.412 nan 8.290 nan 0.000 0.489 69 V N -0.534 119.320 119.914 -0.100 0.000 2.612 69 V HA 0.928 5.048 4.120 -0.000 0.000 0.301 69 V C 0.009 175.981 176.094 -0.202 0.000 1.046 69 V CA -0.237 61.930 62.300 -0.221 0.000 0.946 69 V CB 1.364 32.966 31.823 -0.369 0.000 1.003 69 V HN 1.593 nan 8.190 nan 0.000 0.459 70 I N 2.728 123.144 120.570 -0.257 0.000 2.894 70 I HA 0.620 4.790 4.170 -0.000 0.000 0.302 70 I C -0.741 175.255 176.117 -0.202 0.000 1.188 70 I CA -0.305 60.894 61.300 -0.169 0.000 1.014 70 I CB 2.383 40.330 38.000 -0.089 0.000 1.242 70 I HN 0.872 nan 8.210 nan 0.000 0.430 71 E N 3.790 123.923 120.200 -0.111 0.000 2.210 71 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 71 E C -1.154 175.433 176.600 -0.023 0.000 0.883 71 E CA -0.768 55.597 56.400 -0.059 0.000 0.761 71 E CB 1.925 31.626 29.700 0.001 0.000 1.156 71 E HN 0.602 nan 8.360 nan 0.000 0.412 72 S N 2.374 118.068 115.700 -0.009 0.000 2.616 72 S HA 0.407 4.877 4.470 -0.000 0.000 0.277 72 S C -0.196 174.410 174.600 0.010 0.000 1.234 72 S CA -0.868 57.331 58.200 -0.002 0.000 1.028 72 S CB 1.391 64.588 63.200 -0.006 0.000 0.988 72 S HN 0.427 nan 8.310 nan 0.000 0.522 73 E N 0.503 120.707 120.200 0.008 0.000 2.248 73 E HA 0.525 4.875 4.350 -0.000 0.000 0.267 73 E C 0.231 176.835 176.600 0.007 0.000 0.877 73 E CA -1.095 55.312 56.400 0.011 0.000 0.759 73 E CB 1.879 31.586 29.700 0.012 0.000 1.182 73 E HN 0.777 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.805 108.800 0.008 0.000 0.000 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 74 G CA 0.000 45.103 45.100 0.005 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000