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_E 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 0.000 174.721 174.600 0.202 0.000 1.055 7 S CA 0.000 58.290 58.200 0.149 0.000 1.107 7 S CB 0.000 63.305 63.200 0.175 0.000 0.593 8 D N 0.830 121.362 120.400 0.220 0.000 2.361 8 D HA 0.567 5.207 4.640 0.000 0.000 0.239 8 D C -0.472 175.949 176.300 0.203 0.000 1.200 8 D CA 0.502 54.606 54.000 0.173 0.000 0.915 8 D CB 0.468 41.372 40.800 0.173 0.000 1.170 8 D HN 0.375 nan 8.370 nan 0.000 0.444 9 F N -1.227 118.712 119.950 -0.019 0.000 2.629 9 F HA 0.584 5.111 4.527 0.000 0.000 0.316 9 F C -0.826 174.891 175.800 -0.138 0.000 1.081 9 F CA -1.221 56.704 58.000 -0.124 0.000 0.954 9 F CB 0.791 39.742 39.000 -0.082 0.000 1.337 9 F HN 0.088 nan 8.300 nan 0.000 0.474 10 V N -0.028 119.855 119.914 -0.053 0.000 2.815 10 V HA 0.883 5.003 4.120 0.000 0.000 0.314 10 V C -1.195 174.965 176.094 0.110 0.000 1.064 10 V CA -1.048 61.203 62.300 -0.081 0.000 0.952 10 V CB 1.363 33.098 31.823 -0.147 0.000 1.020 10 V HN 0.857 nan 8.190 nan 0.000 0.439 11 V N 4.584 124.548 119.914 0.083 0.000 2.459 11 V HA 0.593 4.713 4.120 0.000 0.000 0.295 11 V C -0.387 175.743 176.094 0.060 0.000 1.029 11 V CA -0.247 62.124 62.300 0.119 0.000 0.874 11 V CB 1.360 33.277 31.823 0.156 0.000 0.985 11 V HN 0.815 nan 8.190 nan 0.000 0.438 12 I N 4.689 125.291 120.570 0.054 0.000 2.447 12 I HA 0.469 4.639 4.170 0.000 0.000 0.287 12 I C -0.248 175.906 176.117 0.063 0.000 1.023 12 I CA -0.326 61.002 61.300 0.046 0.000 1.083 12 I CB 1.769 39.777 38.000 0.013 0.000 1.245 12 I HN 0.478 nan 8.210 nan 0.000 0.434 13 K N 5.469 125.929 120.400 0.099 0.000 2.265 13 K HA 0.780 5.100 4.320 0.000 0.000 0.267 13 K C -0.409 176.230 176.600 0.065 0.000 0.994 13 K CA -0.584 55.750 56.287 0.079 0.000 0.860 13 K CB 1.361 33.917 32.500 0.094 0.000 1.099 13 K HN 0.738 nan 8.250 nan 0.000 0.448 14 A N 5.115 127.956 122.820 0.034 0.000 2.492 14 A HA 0.175 4.495 4.320 0.000 0.000 0.254 14 A C 0.566 178.163 177.584 0.022 0.000 1.091 14 A CA -0.148 51.904 52.037 0.024 0.000 0.768 14 A CB -0.033 18.972 19.000 0.009 0.000 1.028 14 A HN 0.939 nan 8.150 nan 0.000 0.498 15 L N 1.458 122.698 121.223 0.028 0.000 2.640 15 L HA 0.225 4.565 4.340 0.000 0.000 0.230 15 L C 0.777 177.653 176.870 0.009 0.000 1.123 15 L CA 0.301 55.152 54.840 0.019 0.000 0.900 15 L CB -0.383 41.697 42.059 0.036 0.000 1.146 15 L HN 0.965 nan 8.230 nan 0.000 0.484 16 E N -2.079 118.126 120.200 0.008 0.000 2.423 16 E HA 0.250 4.600 4.350 0.000 0.000 0.280 16 E C -1.521 175.079 176.600 -0.000 0.000 1.030 16 E CA -0.956 55.446 56.400 0.003 0.000 0.812 16 E CB 1.162 30.865 29.700 0.004 0.000 1.313 16 E HN -0.228 nan 8.360 nan 0.000 0.456 17 D N 0.176 120.574 120.400 -0.002 0.000 2.382 17 D HA 0.307 4.947 4.640 0.000 0.000 0.240 17 D C 0.990 177.286 176.300 -0.007 0.000 1.146 17 D CA 1.853 55.850 54.000 -0.005 0.000 0.897 17 D CB 0.955 41.752 40.800 -0.005 0.000 1.197 17 D HN 0.857 nan 8.370 nan 0.000 0.432 18 G N 0.468 109.262 108.800 -0.011 0.000 2.160 18 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 18 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 18 G C 0.342 175.229 174.900 -0.021 0.000 1.008 18 G CA 0.144 45.235 45.100 -0.016 0.000 0.724 18 G HN 0.468 nan 8.290 nan 0.000 0.514 19 V N 1.089 120.991 119.914 -0.019 0.000 2.673 19 V HA 0.187 4.307 4.120 0.000 0.000 0.303 19 V C 0.612 176.681 176.094 -0.041 0.000 1.046 19 V CA -0.076 62.210 62.300 -0.024 0.000 1.126 19 V CB 1.017 32.832 31.823 -0.013 0.000 0.934 19 V HN 0.445 nan 8.190 nan 0.000 0.487 20 N N 3.223 121.888 118.700 -0.059 0.000 2.372 20 N HA 0.454 5.194 4.740 0.000 0.000 0.291 20 N C -1.082 174.364 175.510 -0.107 0.000 1.024 20 N CA -0.392 52.603 53.050 -0.092 0.000 0.873 20 N CB 2.319 40.736 38.487 -0.118 0.000 1.206 20 N HN 0.359 nan 8.380 nan 0.000 0.486 21 V N 4.014 123.863 119.914 -0.109 0.000 2.334 21 V HA 0.454 4.574 4.120 0.000 0.000 0.281 21 V C 0.187 176.187 176.094 -0.157 0.000 1.016 21 V CA -0.567 61.669 62.300 -0.107 0.000 0.832 21 V CB 0.862 32.649 31.823 -0.059 0.000 0.999 21 V HN 0.499 nan 8.190 nan 0.000 0.439 22 I N 3.968 124.397 120.570 -0.234 0.000 2.377 22 I HA 0.580 4.750 4.170 0.000 0.000 0.293 22 I C 0.882 176.826 176.117 -0.289 0.000 0.987 22 I CA -0.375 60.704 61.300 -0.368 0.000 1.185 22 I CB 1.827 39.410 38.000 -0.695 0.000 1.341 22 I HN 0.661 nan 8.210 nan 0.000 0.455 23 G N 6.548 115.166 108.800 -0.304 0.000 2.338 23 G HA2 0.600 4.560 3.960 0.000 0.000 0.298 23 G HA3 0.600 4.560 3.960 0.000 0.000 0.298 23 G C -0.895 173.895 174.900 -0.183 0.000 1.140 23 G CA -0.357 44.587 45.100 -0.260 0.000 0.860 23 G HN 0.304 nan 8.290 nan 0.000 0.470 24 L N 1.986 123.285 121.223 0.128 0.000 2.295 24 L HA 0.377 4.717 4.340 0.000 0.000 0.285 24 L C 1.194 178.287 176.870 0.373 0.000 1.035 24 L CA -0.485 54.529 54.840 0.290 0.000 0.806 24 L CB 1.812 44.034 42.059 0.272 0.000 1.214 24 L HN 0.682 nan 8.230 nan 0.000 0.426 25 T N 0.473 115.263 114.554 0.393 0.000 2.908 25 T HA 0.135 4.485 4.350 0.000 0.000 0.301 25 T C 0.345 175.155 174.700 0.183 0.000 1.019 25 T CA -0.539 61.743 62.100 0.303 0.000 1.152 25 T CB 0.302 69.305 68.868 0.224 0.000 0.966 25 T HN 0.572 nan 8.240 nan 0.000 0.540 26 R N 1.856 122.438 120.500 0.136 0.000 2.491 26 R HA 0.514 4.854 4.340 0.000 0.000 0.283 26 R C 0.770 177.094 176.300 0.040 0.000 1.072 26 R CA 0.857 56.996 56.100 0.065 0.000 1.048 26 R CB -0.304 30.004 30.300 0.013 0.000 0.983 26 R HN 1.162 nan 8.270 nan 0.000 0.450 27 G N 1.376 110.193 108.800 0.027 0.000 2.293 27 G HA2 0.003 3.963 3.960 0.000 0.000 0.282 27 G HA3 0.003 3.963 3.960 0.000 0.000 0.282 27 G C -0.052 174.860 174.900 0.021 0.000 1.299 27 G CA -0.172 44.938 45.100 0.016 0.000 1.018 27 G HN 0.667 nan 8.290 nan 0.000 0.478 28 A N -0.896 121.935 122.820 0.017 0.000 2.014 28 A HA 0.301 4.621 4.320 0.000 0.000 0.218 28 A C 0.816 178.412 177.584 0.020 0.000 1.163 28 A CA 2.084 54.130 52.037 0.014 0.000 0.652 28 A CB -0.279 18.727 19.000 0.010 0.000 0.808 28 A HN 0.568 nan 8.150 nan 0.000 0.449 29 D N -0.145 120.272 120.400 0.028 0.000 2.193 29 D HA 0.456 5.096 4.640 0.000 0.000 0.249 29 D C -0.805 175.524 176.300 0.047 0.000 1.034 29 D CA 0.360 54.378 54.000 0.031 0.000 0.902 29 D CB 1.385 42.204 40.800 0.032 0.000 1.182 29 D HN -0.033 nan 8.370 nan 0.000 0.436 30 T N 2.149 116.725 114.554 0.038 0.000 2.833 30 T HA 0.525 4.875 4.350 0.000 0.000 0.297 30 T C 0.049 174.770 174.700 0.035 0.000 1.015 30 T CA -0.864 61.270 62.100 0.058 0.000 0.963 30 T CB 1.076 69.975 68.868 0.051 0.000 0.955 30 T HN 0.413 nan 8.240 nan 0.000 0.449 31 R N 1.312 121.864 120.500 0.087 0.000 2.764 31 R HA 0.636 4.976 4.340 0.000 0.000 0.270 31 R C -1.582 174.862 176.300 0.240 0.000 1.014 31 R CA -0.968 55.156 56.100 0.039 0.000 0.904 31 R CB 0.788 31.101 30.300 0.023 0.000 1.236 31 R HN 0.182 nan 8.270 nan 0.000 0.466 32 F N 2.422 122.403 119.950 0.051 0.000 2.467 32 F HA 0.207 4.734 4.527 0.000 0.000 0.362 32 F C 1.341 177.174 175.800 0.055 0.000 1.090 32 F CA -0.511 57.497 58.000 0.013 0.000 1.202 32 F CB 0.660 39.647 39.000 -0.021 0.000 1.113 32 F HN 0.809 nan 8.300 nan 0.000 0.541 33 H N -0.681 118.538 119.070 0.249 0.000 2.750 33 H HA 0.263 4.819 4.556 0.000 0.000 0.263 33 H C -0.354 175.092 175.328 0.197 0.000 0.964 33 H CA 0.178 56.333 56.048 0.178 0.000 1.205 33 H CB 0.250 30.098 29.762 0.144 0.000 1.454 33 H HN 0.573 nan 8.280 nan 0.000 0.503 34 H N -0.284 118.597 119.070 -0.314 0.000 3.086 34 H HA 0.488 5.044 4.556 0.000 0.000 0.353 34 H C -1.672 173.531 175.328 -0.209 0.000 1.134 34 H CA -0.675 55.271 56.048 -0.171 0.000 1.248 34 H CB 2.055 31.755 29.762 -0.104 0.000 1.878 34 H HN 0.176 nan 8.280 nan 0.000 0.527 35 S N 3.459 118.708 115.700 -0.752 0.000 2.659 35 S HA 0.322 4.792 4.470 0.000 0.000 0.312 35 S C -1.060 173.194 174.600 -0.578 0.000 1.114 35 S CA -0.711 57.185 58.200 -0.506 0.000 1.063 35 S CB 0.885 63.895 63.200 -0.317 0.000 0.996 35 S HN 0.635 nan 8.310 nan 0.000 0.478 36 E N 3.484 123.526 120.200 -0.263 0.000 2.146 36 E HA 0.284 4.634 4.350 0.000 0.000 0.282 36 E C -0.563 175.994 176.600 -0.072 0.000 0.989 36 E CA -0.316 56.044 56.400 -0.068 0.000 0.799 36 E CB 0.761 30.528 29.700 0.111 0.000 1.088 36 E HN 0.554 nan 8.360 nan 0.000 0.397 37 K N 5.338 125.702 120.400 -0.059 0.000 2.276 37 K HA 0.286 4.607 4.320 0.000 0.000 0.285 37 K C -0.870 175.718 176.600 -0.021 0.000 1.062 37 K CA -0.424 55.835 56.287 -0.047 0.000 0.918 37 K CB 0.404 32.877 32.500 -0.045 0.000 1.055 37 K HN 0.566 nan 8.250 nan 0.000 0.477 38 L N 4.086 125.298 121.223 -0.020 0.000 2.307 38 L HA 0.331 4.672 4.340 0.000 0.000 0.284 38 L C -0.107 176.758 176.870 -0.008 0.000 1.023 38 L CA -0.987 53.847 54.840 -0.009 0.000 0.810 38 L CB 1.574 43.630 42.059 -0.005 0.000 1.231 38 L HN 0.652 nan 8.230 nan 0.000 0.423 39 D N 1.787 122.183 120.400 -0.006 0.000 2.432 39 D HA 0.151 4.791 4.640 0.000 0.000 0.258 39 D C -0.079 176.219 176.300 -0.003 0.000 1.146 39 D CA -0.551 53.446 54.000 -0.005 0.000 1.015 39 D CB 1.169 41.966 40.800 -0.005 0.000 1.107 39 D HN 0.271 nan 8.370 nan 0.000 0.529 40 K N -0.107 120.290 120.400 -0.004 0.000 2.491 40 K HA 0.168 4.488 4.320 0.000 0.000 0.279 40 K C 0.891 177.488 176.600 -0.006 0.000 1.026 40 K CA 0.942 57.227 56.287 -0.004 0.000 1.070 40 K CB -0.118 32.379 32.500 -0.005 0.000 0.887 40 K HN 0.607 nan 8.250 nan 0.000 0.481 41 G N 2.935 111.732 108.800 -0.006 0.000 2.241 41 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 41 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 41 G C -0.211 174.686 174.900 -0.005 0.000 0.998 41 G CA 0.127 45.221 45.100 -0.010 0.000 0.621 41 G HN 0.674 nan 8.290 nan 0.000 0.519 42 E N -0.023 120.176 120.200 -0.001 0.000 2.383 42 E HA 0.480 4.830 4.350 0.000 0.000 0.264 42 E C -0.184 176.421 176.600 0.007 0.000 1.050 42 E CA -0.143 56.258 56.400 0.001 0.000 0.896 42 E CB 1.859 31.559 29.700 0.000 0.000 0.982 42 E HN 0.147 nan 8.360 nan 0.000 0.424 43 V N 3.493 123.411 119.914 0.008 0.000 2.540 43 V HA 0.302 4.422 4.120 0.000 0.000 0.302 43 V C -0.785 175.315 176.094 0.010 0.000 1.035 43 V CA -0.813 61.496 62.300 0.016 0.000 0.873 43 V CB 1.571 33.405 31.823 0.019 0.000 0.992 43 V HN 0.417 nan 8.190 nan 0.000 0.428 44 L N 6.372 127.604 121.223 0.015 0.000 2.341 44 L HA 0.717 5.057 4.340 0.000 0.000 0.278 44 L C -0.825 176.054 176.870 0.015 0.000 1.005 44 L CA 0.037 54.881 54.840 0.007 0.000 0.818 44 L CB 1.541 43.602 42.059 0.004 0.000 1.259 44 L HN 0.576 nan 8.230 nan 0.000 0.418 45 I N 5.267 125.837 120.570 0.000 0.000 2.411 45 I HA 0.724 4.894 4.170 0.000 0.000 0.284 45 I C -0.399 175.711 176.117 -0.011 0.000 1.012 45 I CA -0.304 61.006 61.300 0.016 0.000 1.119 45 I CB 1.699 39.666 38.000 -0.055 0.000 1.261 45 I HN 0.715 nan 8.210 nan 0.000 0.448 46 A N 5.964 128.797 122.820 0.021 0.000 2.359 46 A HA 0.658 4.978 4.320 0.000 0.000 0.303 46 A C -0.660 176.893 177.584 -0.051 0.000 1.066 46 A CA -0.614 51.404 52.037 -0.032 0.000 0.730 46 A CB 1.116 20.078 19.000 -0.063 0.000 1.211 46 A HN 0.670 nan 8.150 nan 0.000 0.439 47 Q N 0.729 120.510 119.800 -0.031 0.000 2.312 47 Q HA 0.423 4.763 4.340 0.000 0.000 0.236 47 Q C -1.054 174.862 176.000 -0.141 0.000 0.965 47 Q CA -0.162 55.628 55.803 -0.021 0.000 0.894 47 Q CB 0.866 29.642 28.738 0.062 0.000 1.225 47 Q HN 0.645 nan 8.270 nan 0.000 0.478 48 F N 0.968 120.969 119.950 0.085 0.000 2.471 48 F HA 0.193 4.720 4.527 0.000 0.000 0.353 48 F C 1.040 176.875 175.800 0.058 0.000 1.113 48 F CA 0.139 58.178 58.000 0.066 0.000 1.262 48 F CB 0.845 39.872 39.000 0.045 0.000 1.146 48 F HN 0.513 nan 8.300 nan 0.000 0.578 49 T N -1.880 112.827 114.554 0.254 0.000 2.681 49 T HA 0.258 4.608 4.350 0.000 0.000 0.296 49 T C 0.738 175.482 174.700 0.073 0.000 1.157 49 T CA -0.660 61.523 62.100 0.138 0.000 1.025 49 T CB 1.286 70.227 68.868 0.121 0.000 1.441 49 T HN 0.621 nan 8.240 nan 0.000 0.504 50 E N -0.253 119.945 120.200 -0.004 0.000 2.118 50 E HA -0.255 4.095 4.350 0.000 0.000 0.195 50 E C 1.391 177.797 176.600 -0.323 0.000 0.992 50 E CA 1.757 58.064 56.400 -0.154 0.000 0.804 50 E CB -0.219 29.365 29.700 -0.193 0.000 0.741 50 E HN 0.763 nan 8.360 nan 0.000 0.458 51 H N -1.481 117.590 119.070 0.002 0.000 2.547 51 H HA 0.192 4.748 4.556 0.000 0.000 0.272 51 H C -0.209 175.126 175.328 0.011 0.000 0.971 51 H CA 0.996 57.008 56.048 -0.060 0.000 1.245 51 H CB 0.916 30.564 29.762 -0.189 0.000 1.440 51 H HN -0.082 nan 8.280 nan 0.000 0.540 52 T N -0.158 114.524 114.554 0.212 0.000 2.833 52 T HA 0.179 4.529 4.350 0.000 0.000 0.297 52 T C 0.446 175.348 174.700 0.336 0.000 1.015 52 T CA -0.439 61.861 62.100 0.334 0.000 0.963 52 T CB 1.329 70.422 68.868 0.375 0.000 0.955 52 T HN 0.258 nan 8.240 nan 0.000 0.449 53 S N 1.049 116.914 115.700 0.274 0.000 2.559 53 S HA 0.658 5.128 4.470 0.000 0.000 0.226 53 S C 0.472 175.177 174.600 0.175 0.000 1.000 53 S CA -0.388 57.918 58.200 0.177 0.000 0.948 53 S CB 0.469 63.692 63.200 0.038 0.000 0.870 53 S HN 0.856 nan 8.310 nan 0.000 0.497 54 A N 0.849 123.872 122.820 0.338 0.000 2.574 54 A HA 0.791 5.111 4.320 0.000 0.000 0.297 54 A C -1.479 176.284 177.584 0.298 0.000 1.062 54 A CA -0.759 51.485 52.037 0.346 0.000 0.686 54 A CB 1.036 20.145 19.000 0.182 0.000 1.285 54 A HN 0.374 nan 8.150 nan 0.000 0.403 55 I N 1.075 121.789 120.570 0.240 0.000 2.533 55 I HA 0.439 4.609 4.170 0.000 0.000 0.290 55 I C -0.313 175.818 176.117 0.023 0.000 1.056 55 I CA -0.484 60.856 61.300 0.067 0.000 1.057 55 I CB 2.352 40.337 38.000 -0.025 0.000 1.240 55 I HN 0.686 nan 8.210 nan 0.000 0.423 56 K N 5.430 125.792 120.400 -0.063 0.000 2.244 56 K HA 0.711 5.031 4.320 0.000 0.000 0.260 56 K C -1.512 175.025 176.600 -0.105 0.000 0.951 56 K CA -0.548 55.693 56.287 -0.076 0.000 0.826 56 K CB 1.987 34.404 32.500 -0.139 0.000 1.108 56 K HN 0.393 nan 8.250 nan 0.000 0.433 57 V N 4.713 124.590 119.914 -0.062 0.000 2.417 57 V HA 0.449 4.569 4.120 0.000 0.000 0.291 57 V C -0.333 175.732 176.094 -0.049 0.000 1.024 57 V CA -0.794 61.471 62.300 -0.060 0.000 0.861 57 V CB 1.330 33.131 31.823 -0.037 0.000 0.985 57 V HN 0.741 nan 8.190 nan 0.000 0.436 58 R N 3.106 123.571 120.500 -0.058 0.000 2.480 58 R HA 0.720 5.060 4.340 0.000 0.000 0.306 58 R C 0.029 176.312 176.300 -0.028 0.000 0.958 58 R CA 0.495 56.572 56.100 -0.039 0.000 0.861 58 R CB 1.745 32.015 30.300 -0.050 0.000 1.171 58 R HN 1.138 nan 8.270 nan 0.000 0.445 59 G N 2.535 111.328 108.800 -0.013 0.000 2.479 59 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 59 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 59 G C -1.481 173.420 174.900 0.003 0.000 1.295 59 G CA -0.890 44.206 45.100 -0.006 0.000 0.922 59 G HN 0.571 nan 8.290 nan 0.000 0.582 60 K N 0.306 120.712 120.400 0.009 0.000 2.349 60 K HA 0.619 4.939 4.320 0.000 0.000 0.289 60 K C 0.250 176.870 176.600 0.033 0.000 1.064 60 K CA 0.406 56.706 56.287 0.022 0.000 0.947 60 K CB 0.205 32.718 32.500 0.022 0.000 1.007 60 K HN 1.468 nan 8.250 nan 0.000 0.478 61 A N 4.250 127.098 122.820 0.046 0.000 2.572 61 A HA 0.337 4.657 4.320 0.000 0.000 0.295 61 A C -2.137 175.519 177.584 0.120 0.000 1.072 61 A CA -0.717 51.363 52.037 0.070 0.000 0.691 61 A CB 0.827 19.850 19.000 0.038 0.000 1.291 61 A HN 0.715 nan 8.150 nan 0.000 0.404 62 Y N 1.281 121.580 120.300 -0.003 0.000 2.328 62 Y HA 0.702 5.252 4.550 0.000 0.000 0.337 62 Y C -0.575 175.325 175.900 -0.001 0.000 1.008 62 Y CA -0.371 57.729 58.100 -0.000 0.000 1.129 62 Y CB 0.905 39.366 38.460 0.002 0.000 1.185 62 Y HN 0.529 nan 8.280 nan 0.000 0.476 63 I N 5.760 126.206 120.570 -0.208 0.000 2.498 63 I HA 0.350 4.520 4.170 0.000 0.000 0.290 63 I C -1.063 174.929 176.117 -0.208 0.000 1.032 63 I CA -0.715 60.507 61.300 -0.130 0.000 1.073 63 I CB 2.067 40.010 38.000 -0.096 0.000 1.251 63 I HN 0.495 nan 8.210 nan 0.000 0.426 64 Q N 4.365 124.104 119.800 -0.101 0.000 2.333 64 Q HA 0.611 4.951 4.340 0.000 0.000 0.267 64 Q C -0.565 175.358 176.000 -0.129 0.000 1.012 64 Q CA -0.758 54.983 55.803 -0.104 0.000 0.824 64 Q CB 2.739 31.466 28.738 -0.019 0.000 1.290 64 Q HN 0.770 nan 8.270 nan 0.000 0.449 65 T N -2.265 112.190 114.554 -0.165 0.000 2.831 65 T HA 0.377 4.727 4.350 0.000 0.000 0.287 65 T C 0.619 175.155 174.700 -0.274 0.000 1.070 65 T CA -0.891 61.054 62.100 -0.258 0.000 1.010 65 T CB 1.475 70.195 68.868 -0.247 0.000 1.264 65 T HN 0.637 nan 8.240 nan 0.000 0.532 66 R N -0.620 119.649 120.500 -0.387 0.000 2.200 66 R HA -0.109 4.231 4.340 0.000 0.000 0.234 66 R C 1.228 177.433 176.300 -0.158 0.000 1.127 66 R CA 1.318 57.240 56.100 -0.297 0.000 0.989 66 R CB -0.357 29.746 30.300 -0.329 0.000 0.869 66 R HN 0.641 nan 8.270 nan 0.000 0.459 67 H N -1.224 117.805 119.070 -0.068 0.000 2.539 67 H HA 0.288 4.845 4.556 0.000 0.000 0.267 67 H C 1.096 176.393 175.328 -0.053 0.000 0.982 67 H CA 0.760 56.778 56.048 -0.050 0.000 1.146 67 H CB 0.532 30.270 29.762 -0.039 0.000 1.382 67 H HN 0.456 nan 8.280 nan 0.000 0.577 68 G N -0.181 108.623 108.800 0.008 0.000 2.384 68 G HA2 -0.167 3.793 3.960 0.000 0.000 0.204 68 G HA3 -0.167 3.793 3.960 0.000 0.000 0.204 68 G C -1.121 173.734 174.900 -0.075 0.000 1.237 68 G CA -0.363 44.723 45.100 -0.023 0.000 1.060 68 G HN 0.138 nan 8.290 nan 0.000 0.514 69 V N 0.604 120.454 119.914 -0.105 0.000 2.617 69 V HA 0.778 4.898 4.120 0.000 0.000 0.298 69 V C 0.468 176.444 176.094 -0.197 0.000 1.048 69 V CA 0.038 62.202 62.300 -0.226 0.000 0.964 69 V CB 1.388 33.031 31.823 -0.300 0.000 1.004 69 V HN 0.944 nan 8.190 nan 0.000 0.466 70 I N 2.347 122.770 120.570 -0.245 0.000 2.894 70 I HA 0.529 4.699 4.170 0.000 0.000 0.302 70 I C -0.866 175.137 176.117 -0.190 0.000 1.188 70 I CA -0.201 61.005 61.300 -0.158 0.000 1.014 70 I CB 2.474 40.425 38.000 -0.082 0.000 1.242 70 I HN 0.640 nan 8.210 nan 0.000 0.430 71 E N 3.832 123.969 120.200 -0.105 0.000 2.210 71 E HA 0.424 4.774 4.350 0.000 0.000 0.266 71 E C -1.142 175.447 176.600 -0.019 0.000 0.883 71 E CA -0.686 55.681 56.400 -0.055 0.000 0.761 71 E CB 1.968 31.668 29.700 0.000 0.000 1.156 71 E HN 0.626 nan 8.360 nan 0.000 0.412 72 S N 2.447 118.144 115.700 -0.006 0.000 2.632 72 S HA 0.439 4.909 4.470 0.000 0.000 0.271 72 S C -0.113 174.494 174.600 0.012 0.000 1.260 72 S CA -0.811 57.390 58.200 0.001 0.000 1.010 72 S CB 1.524 64.723 63.200 -0.003 0.000 0.965 72 S HN 0.436 nan 8.310 nan 0.000 0.534 73 E N 0.112 120.318 120.200 0.010 0.000 2.272 73 E HA 0.504 4.854 4.350 0.000 0.000 0.269 73 E C 0.373 176.979 176.600 0.009 0.000 0.877 73 E CA -1.032 55.375 56.400 0.013 0.000 0.755 73 E CB 1.834 31.541 29.700 0.013 0.000 1.192 73 E HN 0.813 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.806 108.800 0.009 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 45.104 45.100 0.006 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000