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 1r2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKAIGT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.572 177.584 -0.020 0.000 0.000 1 A CA 0.000 52.019 52.037 -0.029 0.000 0.000 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.000 2 V N -1.760 118.119 119.914 -0.058 0.000 3.461 2 V HA 0.246 4.368 4.120 0.004 0.000 0.267 2 V C 0.646 176.768 176.094 0.047 0.000 1.186 2 V CA 0.776 63.067 62.300 -0.015 0.000 1.154 2 V CB -1.074 30.678 31.823 -0.118 0.000 0.802 2 V HN 0.908 nan 8.190 nan 0.000 0.474 3 c N 1.338 119.944 118.600 0.010 0.000 2.614 3 c HA 0.695 5.267 4.570 0.004 0.000 0.320 3 c C -2.188 171.936 174.090 0.057 0.000 1.200 3 c CA -1.098 55.270 56.329 0.065 0.000 1.700 3 c CB 1.870 44.416 42.510 0.060 0.000 2.275 3 c HN 0.403 nan 8.230 nan 0.000 0.492 4 P HA 0.220 nan 4.420 nan 0.000 0.272 4 P C -0.193 177.145 177.300 0.063 0.000 1.240 4 P CA 0.216 63.358 63.100 0.071 0.000 0.791 4 P CB 0.205 31.962 31.700 0.095 0.000 0.978 5 T N -2.728 111.853 114.554 0.045 0.000 2.813 5 T HA 0.484 4.836 4.350 0.004 0.000 0.297 5 T C 0.848 175.569 174.700 0.034 0.000 1.036 5 T CA 0.412 62.530 62.100 0.030 0.000 1.044 5 T CB 0.227 69.106 68.868 0.017 0.000 0.993 5 T HN 0.905 nan 8.240 nan 0.000 0.535 6 G N 1.043 109.848 108.800 0.009 0.000 2.578 6 G HA2 -0.182 3.780 3.960 0.004 0.000 0.232 6 G HA3 -0.182 3.780 3.960 0.004 0.000 0.232 6 G C 0.360 175.225 174.900 -0.058 0.000 1.176 6 G CA 0.109 45.200 45.100 -0.015 0.000 0.968 6 G HN 1.228 nan 8.290 nan 0.000 0.583 7 L N 0.205 121.351 121.223 -0.127 0.000 2.017 7 L HA 0.383 4.725 4.340 0.004 0.000 0.208 7 L C 1.688 178.323 176.870 -0.391 0.000 1.073 7 L CA 2.203 56.838 54.840 -0.341 0.000 0.745 7 L CB -0.528 41.183 42.059 -0.580 0.000 0.894 7 L HN 0.430 nan 8.230 nan 0.000 0.432 8 F N -0.305 119.654 119.950 0.016 0.000 2.611 8 F HA 0.214 4.741 4.527 -0.000 0.000 0.321 8 F C 1.383 177.198 175.800 0.025 0.000 1.208 8 F CA 0.076 58.091 58.000 0.024 0.000 1.249 8 F CB -0.270 38.748 39.000 0.030 0.000 1.514 8 F HN 0.121 nan 8.300 nan 0.000 0.561 9 S N -1.662 114.106 115.700 0.113 0.000 2.539 9 S HA 0.195 4.667 4.470 0.004 0.000 0.221 9 S C 0.214 174.839 174.600 0.042 0.000 0.987 9 S CA -0.435 57.805 58.200 0.067 0.000 0.929 9 S CB -0.109 63.104 63.200 0.022 0.000 0.832 9 S HN 0.243 nan 8.310 nan 0.000 0.492 10 N N 3.784 122.522 118.700 0.063 0.000 2.443 10 N HA 0.377 5.119 4.740 0.004 0.000 0.269 10 N C -3.238 172.299 175.510 0.046 0.000 0.985 10 N CA -1.327 51.741 53.050 0.030 0.000 0.921 10 N CB 1.881 40.388 38.487 0.033 0.000 1.195 10 N HN 0.220 nan 8.380 nan 0.000 0.492 11 P HA 0.258 nan 4.420 nan 0.000 0.276 11 P C -0.549 176.807 177.300 0.093 0.000 1.243 11 P CA -0.029 63.027 63.100 -0.074 0.000 0.768 11 P CB 1.085 32.394 31.700 -0.652 0.000 0.856 12 L N 2.936 124.334 121.223 0.293 0.000 2.376 12 L HA 0.516 4.858 4.340 0.004 0.000 0.258 12 L C -0.423 176.626 176.870 0.299 0.000 1.013 12 L CA -0.939 54.046 54.840 0.241 0.000 0.822 12 L CB 2.385 44.533 42.059 0.149 0.000 1.388 12 L HN 0.297 nan 8.230 nan 0.000 0.413 13 c N 1.137 119.860 118.600 0.204 0.000 2.239 13 c HA 0.555 5.127 4.570 0.004 0.000 0.323 13 c C 0.043 174.167 174.090 0.056 0.000 1.205 13 c CA -0.837 55.563 56.329 0.117 0.000 1.584 13 c CB -0.353 42.218 42.510 0.102 0.000 2.201 13 c HN 0.664 nan 8.230 nan 0.000 0.475 14 c N 2.063 120.679 118.600 0.026 0.000 2.411 14 c HA 0.615 5.188 4.570 0.004 0.000 0.330 14 c C 1.739 175.825 174.090 -0.006 0.000 1.224 14 c CA -0.411 55.928 56.329 0.017 0.000 1.770 14 c CB 1.007 43.531 42.510 0.023 0.000 2.297 14 c HN 1.039 nan 8.230 nan 0.000 0.507 15 A N 2.350 125.167 122.820 -0.004 0.000 1.902 15 A HA 0.047 4.369 4.320 0.004 0.000 0.217 15 A C 0.974 178.548 177.584 -0.017 0.000 1.181 15 A CA 1.695 53.725 52.037 -0.013 0.000 0.623 15 A CB -0.353 18.642 19.000 -0.008 0.000 0.818 15 A HN 0.828 nan 8.150 nan 0.000 0.443 16 T N -0.239 114.309 114.554 -0.011 0.000 2.893 16 T HA 0.423 4.776 4.350 0.004 0.000 0.293 16 T C -0.997 173.695 174.700 -0.013 0.000 1.027 16 T CA -0.642 61.450 62.100 -0.014 0.000 0.988 16 T CB 1.366 70.229 68.868 -0.009 0.000 1.043 16 T HN 0.243 nan 8.240 nan 0.000 0.461 17 N N 2.442 121.129 118.700 -0.022 0.000 2.501 17 N HA 0.339 5.081 4.740 0.004 0.000 0.245 17 N C -1.026 174.472 175.510 -0.019 0.000 0.974 17 N CA -0.404 52.632 53.050 -0.024 0.000 0.941 17 N CB 0.757 39.221 38.487 -0.038 0.000 1.122 17 N HN 0.304 nan 8.380 nan 0.000 0.507 18 V N 5.812 125.719 119.914 -0.012 0.000 2.383 18 V HA 0.278 4.400 4.120 0.004 0.000 0.275 18 V C 1.273 177.361 176.094 -0.011 0.000 1.036 18 V CA -0.587 61.708 62.300 -0.009 0.000 0.889 18 V CB 0.566 32.389 31.823 -0.001 0.000 0.985 18 V HN 0.775 nan 8.190 nan 0.000 0.459 19 L N 3.858 125.073 121.223 -0.013 0.000 4.429 19 L HA -0.233 4.109 4.340 0.004 0.000 0.422 19 L C 0.754 177.609 176.870 -0.024 0.000 1.149 19 L CA 0.530 55.361 54.840 -0.014 0.000 0.972 19 L CB -1.582 40.474 42.059 -0.006 0.000 2.059 19 L HN 0.798 nan 8.230 nan 0.000 0.870 20 D N -1.380 119.000 120.400 -0.034 0.000 2.983 20 D HA -0.226 4.416 4.640 0.004 0.000 0.225 20 D C 0.815 177.073 176.300 -0.071 0.000 1.174 20 D CA 1.664 55.631 54.000 -0.055 0.000 0.831 20 D CB -0.903 39.864 40.800 -0.056 0.000 1.104 20 D HN 0.607 nan 8.370 nan 0.000 0.421 21 L N -1.382 119.815 121.223 -0.044 0.000 3.017 21 L HA 0.329 4.671 4.340 0.004 0.000 0.265 21 L C 0.589 177.465 176.870 0.010 0.000 1.128 21 L CA 0.116 54.938 54.840 -0.029 0.000 0.984 21 L CB 0.754 42.814 42.059 0.002 0.000 1.464 21 L HN -0.093 nan 8.230 nan 0.000 0.556 22 I N -0.069 120.507 120.570 0.010 0.000 2.533 22 I HA 0.470 4.642 4.170 0.004 0.000 0.290 22 I C 0.000 176.130 176.117 0.021 0.000 1.056 22 I CA -0.649 60.670 61.300 0.031 0.000 1.057 22 I CB 2.002 40.019 38.000 0.027 0.000 1.240 22 I HN -0.109 nan 8.210 nan 0.000 0.423 23 G N 5.018 113.840 108.800 0.036 0.000 2.348 23 G HA2 0.602 4.564 3.960 0.004 0.000 0.312 23 G HA3 0.602 4.564 3.960 0.004 0.000 0.312 23 G C -0.766 174.151 174.900 0.028 0.000 1.126 23 G CA -0.314 44.803 45.100 0.030 0.000 0.865 23 G HN 0.330 nan 8.290 nan 0.000 0.474 24 V N 2.470 122.395 119.914 0.018 0.000 2.555 24 V HA 0.379 4.501 4.120 0.004 0.000 0.302 24 V C -0.525 175.578 176.094 0.015 0.000 1.038 24 V CA -0.608 61.701 62.300 0.016 0.000 0.887 24 V CB 1.680 33.509 31.823 0.010 0.000 0.991 24 V HN 0.868 nan 8.190 nan 0.000 0.434 25 D N 1.878 122.288 120.400 0.017 0.000 2.956 25 D HA -0.160 4.482 4.640 0.004 0.000 0.240 25 D C -0.324 175.989 176.300 0.021 0.000 1.141 25 D CA 0.463 54.473 54.000 0.016 0.000 0.820 25 D CB -0.902 39.903 40.800 0.009 0.000 0.988 25 D HN 0.618 nan 8.370 nan 0.000 0.417 26 c N 2.022 120.640 118.600 0.031 0.000 2.295 26 c HA 0.467 5.040 4.570 0.004 0.000 0.331 26 c C 0.942 175.061 174.090 0.047 0.000 1.280 26 c CA -0.706 55.650 56.329 0.044 0.000 1.746 26 c CB 0.634 43.177 42.510 0.054 0.000 2.328 26 c HN 0.179 nan 8.230 nan 0.000 0.521 27 K N 1.630 122.064 120.400 0.057 0.000 2.156 27 K HA 0.538 4.861 4.320 0.004 0.000 0.254 27 K C 0.183 176.836 176.600 0.088 0.000 0.950 27 K CA -0.216 56.107 56.287 0.061 0.000 0.849 27 K CB 1.436 33.967 32.500 0.051 0.000 1.100 27 K HN 0.759 nan 8.250 nan 0.000 0.434 28 T N 0.181 114.783 114.554 0.079 0.000 2.919 28 T HA 0.211 4.563 4.350 0.004 0.000 0.302 28 T C -2.274 172.505 174.700 0.131 0.000 1.031 28 T CA -1.603 60.548 62.100 0.085 0.000 1.127 28 T CB 0.326 69.225 68.868 0.052 0.000 0.952 28 T HN 0.207 nan 8.240 nan 0.000 0.540 29 P HA 0.136 nan 4.420 nan 0.000 0.266 29 P C 1.034 178.401 177.300 0.112 0.000 1.195 29 P CA -0.294 62.929 63.100 0.204 0.000 0.768 29 P CB 0.370 32.090 31.700 0.032 0.000 0.838 30 T N -0.797 113.874 114.554 0.195 0.000 3.086 30 T HA 0.276 4.628 4.350 0.004 0.000 0.250 30 T C 0.751 175.423 174.700 -0.047 0.000 1.074 30 T CA -0.034 62.117 62.100 0.085 0.000 0.988 30 T CB -0.776 68.192 68.868 0.167 0.000 0.988 30 T HN 0.420 nan 8.240 nan 0.000 0.530 31 I N -1.881 118.549 120.570 -0.234 0.000 3.002 31 I HA 0.885 5.057 4.170 0.004 0.000 0.310 31 I C -0.044 175.955 176.117 -0.197 0.000 1.087 31 I CA -2.112 59.058 61.300 -0.216 0.000 1.017 31 I CB 1.569 39.398 38.000 -0.286 0.000 1.226 31 I HN -0.054 nan 8.210 nan 0.000 0.443 32 A N 2.475 125.216 122.820 -0.132 0.000 2.483 32 A HA 0.428 4.750 4.320 0.004 0.000 0.238 32 A C -0.161 177.337 177.584 -0.142 0.000 1.070 32 A CA -0.158 51.808 52.037 -0.119 0.000 0.770 32 A CB 0.576 19.528 19.000 -0.080 0.000 1.008 32 A HN 0.970 nan 8.150 nan 0.000 0.497 33 V N 2.836 122.661 119.914 -0.149 0.000 2.340 33 V HA 0.314 4.437 4.120 0.004 0.000 0.277 33 V C -0.354 175.671 176.094 -0.115 0.000 1.017 33 V CA -0.506 61.705 62.300 -0.148 0.000 0.820 33 V CB 0.833 32.504 31.823 -0.254 0.000 1.028 33 V HN 0.937 nan 8.190 nan 0.000 0.436 34 D N 3.389 123.757 120.400 -0.053 0.000 2.271 34 D HA 0.107 4.749 4.640 0.004 0.000 0.206 34 D C 0.949 177.242 176.300 -0.012 0.000 0.967 34 D CA 1.377 55.356 54.000 -0.036 0.000 0.867 34 D CB 0.706 41.493 40.800 -0.022 0.000 0.960 34 D HN 0.769 nan 8.370 nan 0.000 0.509 35 T N -4.521 110.044 114.554 0.017 0.000 2.864 35 T HA 0.507 4.859 4.350 0.004 0.000 0.299 35 T C 1.276 176.040 174.700 0.107 0.000 1.166 35 T CA -0.407 61.721 62.100 0.047 0.000 1.007 35 T CB 1.686 70.579 68.868 0.042 0.000 1.219 35 T HN -0.118 nan 8.240 nan 0.000 0.506 36 G N 0.357 109.227 108.800 0.117 0.000 2.440 36 G HA2 0.005 3.967 3.960 0.004 0.000 0.218 36 G HA3 0.005 3.967 3.960 0.004 0.000 0.218 36 G C 1.657 176.641 174.900 0.140 0.000 1.154 36 G CA 1.024 46.223 45.100 0.166 0.000 0.767 36 G HN 1.214 nan 8.290 nan 0.000 0.552 37 A N 0.666 123.540 122.820 0.090 0.000 1.902 37 A HA 0.049 4.372 4.320 0.004 0.000 0.217 37 A C 2.411 180.051 177.584 0.093 0.000 1.181 37 A CA 1.320 53.398 52.037 0.068 0.000 0.623 37 A CB -0.340 18.688 19.000 0.047 0.000 0.818 37 A HN 0.385 nan 8.150 nan 0.000 0.443 38 I N -1.789 118.846 120.570 0.109 0.000 2.252 38 I HA -0.215 3.957 4.170 0.004 0.000 0.245 38 I C 2.384 178.635 176.117 0.223 0.000 1.102 38 I CA 1.376 62.751 61.300 0.124 0.000 1.385 38 I CB -0.336 37.709 38.000 0.076 0.000 1.064 38 I HN 0.516 nan 8.210 nan 0.000 0.414 39 F N 1.582 121.558 119.950 0.044 0.000 2.095 39 F HA -0.341 4.189 4.527 0.004 0.000 0.298 39 F C 2.703 178.550 175.800 0.078 0.000 1.104 39 F CA 1.490 59.529 58.000 0.064 0.000 1.232 39 F CB 0.006 39.029 39.000 0.038 0.000 0.987 39 F HN 0.085 nan 8.300 nan 0.000 0.475 40 Q N 0.302 120.131 119.800 0.049 0.000 2.050 40 Q HA -0.222 4.120 4.340 0.004 0.000 0.202 40 Q C 2.413 178.406 176.000 -0.012 0.000 0.980 40 Q CA 1.707 57.457 55.803 -0.088 0.000 0.840 40 Q CB -0.450 28.252 28.738 -0.061 0.000 0.898 40 Q HN 0.544 nan 8.270 nan 0.000 0.424 41 A N 0.204 123.058 122.820 0.055 0.000 1.930 41 A HA -0.232 4.091 4.320 0.004 0.000 0.217 41 A C 1.788 179.421 177.584 0.081 0.000 1.175 41 A CA 1.794 53.864 52.037 0.055 0.000 0.627 41 A CB -0.696 18.344 19.000 0.066 0.000 0.815 41 A HN 0.442 nan 8.150 nan 0.000 0.443 42 H N -0.636 118.468 119.070 0.057 0.000 2.326 42 H HA -0.140 4.419 4.556 0.004 0.000 0.301 42 H C 2.025 177.385 175.328 0.053 0.000 1.081 42 H CA 2.218 58.307 56.048 0.069 0.000 1.334 42 H CB -0.616 29.217 29.762 0.117 0.000 1.385 42 H HN 0.419 nan 8.280 nan 0.000 0.504 43 c N 0.536 119.143 118.600 0.011 0.000 2.425 43 c HA 0.014 4.586 4.570 0.004 0.000 0.277 43 c C 3.093 177.116 174.090 -0.113 0.000 1.280 43 c CA 0.900 57.179 56.329 -0.084 0.000 1.744 43 c CB -1.323 41.136 42.510 -0.084 0.000 1.989 43 c HN 0.779 nan 8.230 nan 0.000 0.491 44 A N 1.306 124.075 122.820 -0.085 0.000 1.972 44 A HA -0.170 4.152 4.320 0.004 0.000 0.219 44 A C 2.290 179.829 177.584 -0.074 0.000 1.169 44 A CA 2.227 54.221 52.037 -0.071 0.000 0.635 44 A CB -0.821 18.149 19.000 -0.050 0.000 0.810 44 A HN 0.719 nan 8.150 nan 0.000 0.446 45 S N -0.766 114.878 115.700 -0.093 0.000 2.447 45 S HA -0.062 4.410 4.470 0.004 0.000 0.233 45 S C 1.175 175.708 174.600 -0.112 0.000 1.006 45 S CA 1.174 59.319 58.200 -0.091 0.000 0.957 45 S CB -0.098 63.050 63.200 -0.087 0.000 0.773 45 S HN 0.384 nan 8.310 nan 0.000 0.507 46 K N 1.049 121.359 120.400 -0.150 0.000 2.493 46 K HA 0.340 4.663 4.320 0.004 0.000 0.207 46 K C 1.089 177.645 176.600 -0.074 0.000 1.033 46 K CA 0.304 56.521 56.287 -0.118 0.000 1.161 46 K CB -0.342 32.066 32.500 -0.153 0.000 0.873 46 K HN 0.498 nan 8.250 nan 0.000 0.491 47 G N 1.353 110.113 108.800 -0.065 0.000 2.225 47 G HA2 -0.267 3.695 3.960 0.004 0.000 0.267 47 G HA3 -0.267 3.695 3.960 0.004 0.000 0.267 47 G C -0.085 174.786 174.900 -0.047 0.000 1.024 47 G CA 0.734 45.805 45.100 -0.048 0.000 0.784 47 G HN 0.318 nan 8.290 nan 0.000 0.507 48 S N -0.934 114.730 115.700 -0.059 0.000 2.704 48 S HA 0.780 5.252 4.470 0.004 0.000 0.296 48 S C -0.412 174.142 174.600 -0.075 0.000 1.138 48 S CA -1.041 57.126 58.200 -0.054 0.000 0.875 48 S CB 1.937 65.111 63.200 -0.042 0.000 1.151 48 S HN 0.281 nan 8.310 nan 0.000 0.500 49 K N 2.389 122.742 120.400 -0.078 0.000 2.164 49 K HA 0.459 4.781 4.320 0.004 0.000 0.258 49 K C -2.859 173.633 176.600 -0.180 0.000 0.951 49 K CA -2.569 53.645 56.287 -0.121 0.000 0.844 49 K CB 1.226 33.670 32.500 -0.093 0.000 1.099 49 K HN 0.325 nan 8.250 nan 0.000 0.435 50 P HA 0.271 nan 4.420 nan 0.000 0.280 50 P C -0.670 176.383 177.300 -0.412 0.000 1.300 50 P CA -0.154 62.489 63.100 -0.762 0.000 0.785 50 P CB 0.479 31.290 31.700 -1.482 0.000 0.874 51 L N 3.559 124.751 121.223 -0.053 0.000 2.341 51 L HA 0.566 4.909 4.340 0.004 0.000 0.267 51 L C -0.125 176.908 176.870 0.271 0.000 1.009 51 L CA -0.971 53.915 54.840 0.077 0.000 0.819 51 L CB 2.255 44.342 42.059 0.046 0.000 1.323 51 L HN 0.275 nan 8.230 nan 0.000 0.425 52 c N 1.264 119.984 118.600 0.200 0.000 2.281 52 c HA 0.624 5.196 4.570 0.004 0.000 0.323 52 c C 0.203 174.450 174.090 0.261 0.000 1.270 52 c CA -0.706 55.760 56.329 0.228 0.000 1.559 52 c CB -0.031 42.601 42.510 0.203 0.000 2.239 52 c HN 0.766 nan 8.230 nan 0.000 0.488 53 c N 1.735 120.485 118.600 0.249 0.000 2.771 53 c HA 0.510 5.083 4.570 0.004 0.000 0.333 53 c C 1.698 175.897 174.090 0.181 0.000 1.267 53 c CA -0.624 55.864 56.329 0.265 0.000 1.721 53 c CB 1.500 44.110 42.510 0.167 0.000 2.222 53 c HN 0.788 nan 8.230 nan 0.000 0.485 54 V N -0.940 119.041 119.914 0.111 0.000 3.217 54 V HA 0.364 4.486 4.120 0.004 0.000 0.264 54 V C 0.608 176.691 176.094 -0.018 0.000 1.135 54 V CA 1.378 63.654 62.300 -0.041 0.000 1.142 54 V CB -1.205 30.551 31.823 -0.111 0.000 0.754 54 V HN 1.020 nan 8.190 nan 0.000 0.484 55 A N 0.659 123.491 122.820 0.020 0.000 2.556 55 A HA 0.852 5.174 4.320 0.004 0.000 0.294 55 A C -2.530 175.070 177.584 0.027 0.000 1.091 55 A CA -1.110 50.935 52.037 0.013 0.000 0.704 55 A CB 1.528 20.535 19.000 0.011 0.000 1.300 55 A HN 0.081 nan 8.150 nan 0.000 0.406 56 P HA 0.159 nan 4.420 nan 0.000 0.267 56 P C 0.201 177.514 177.300 0.021 0.000 1.289 56 P CA 0.515 63.626 63.100 0.017 0.000 0.866 56 P CB -0.062 31.640 31.700 0.003 0.000 1.309 57 V N -2.946 116.982 119.914 0.022 0.000 2.966 57 V HA 0.856 4.979 4.120 0.004 0.000 0.317 57 V C 0.231 176.343 176.094 0.030 0.000 1.070 57 V CA -1.592 60.722 62.300 0.022 0.000 1.008 57 V CB 0.878 32.710 31.823 0.016 0.000 1.070 57 V HN 0.063 nan 8.190 nan 0.000 0.457 58 A N 1.602 124.439 122.820 0.030 0.000 2.531 58 A HA 0.513 4.835 4.320 0.004 0.000 0.236 58 A C -0.033 177.568 177.584 0.028 0.000 1.062 58 A CA 0.559 52.616 52.037 0.032 0.000 0.760 58 A CB -0.272 18.745 19.000 0.029 0.000 0.995 58 A HN 1.100 nan 8.150 nan 0.000 0.501 59 D N -0.458 119.960 120.400 0.030 0.000 2.648 59 D HA 0.255 4.897 4.640 0.004 0.000 0.244 59 D C 0.637 176.952 176.300 0.025 0.000 1.244 59 D CA -0.403 53.613 54.000 0.026 0.000 0.772 59 D CB 1.442 42.259 40.800 0.028 0.000 1.379 59 D HN 0.379 nan 8.370 nan 0.000 0.428 60 Q N 1.322 121.134 119.800 0.021 0.000 2.050 60 Q HA 0.178 4.520 4.340 0.004 0.000 0.202 60 Q C -0.667 175.346 176.000 0.021 0.000 0.980 60 Q CA 1.766 57.581 55.803 0.019 0.000 0.840 60 Q CB 0.049 28.796 28.738 0.015 0.000 0.898 60 Q HN 0.425 nan 8.270 nan 0.000 0.424 61 A N -0.560 122.275 122.820 0.025 0.000 2.540 61 A HA 0.649 4.971 4.320 0.004 0.000 0.297 61 A C -1.710 175.896 177.584 0.037 0.000 1.056 61 A CA -0.712 51.343 52.037 0.029 0.000 0.700 61 A CB 1.063 20.077 19.000 0.024 0.000 1.280 61 A HN 0.216 nan 8.150 nan 0.000 0.398 62 L N 1.546 122.798 121.223 0.049 0.000 2.434 62 L HA 0.507 4.850 4.340 0.004 0.000 0.260 62 L C -0.901 176.024 176.870 0.092 0.000 0.983 62 L CA -0.970 53.909 54.840 0.065 0.000 0.820 62 L CB 2.149 44.252 42.059 0.073 0.000 1.361 62 L HN 0.730 nan 8.230 nan 0.000 0.410 63 L N 1.884 123.178 121.223 0.119 0.000 2.462 63 L HA 0.317 4.659 4.340 0.004 0.000 0.272 63 L C -0.746 176.324 176.870 0.332 0.000 1.166 63 L CA 0.764 55.727 54.840 0.205 0.000 0.880 63 L CB 0.194 42.382 42.059 0.216 0.000 1.142 63 L HN 0.612 nan 8.230 nan 0.000 0.473 64 c N 3.082 121.831 118.600 0.248 0.000 3.241 64 c HA 0.583 5.155 4.570 0.004 0.000 0.312 64 c C -0.611 173.333 174.090 -0.243 0.000 1.350 64 c CA -0.999 55.410 56.329 0.134 0.000 1.415 64 c CB 2.221 44.780 42.510 0.082 0.000 1.770 64 c HN 0.758 nan 8.230 nan 0.000 0.466 65 Q N 0.642 120.218 119.800 -0.372 0.000 2.377 65 Q HA 0.449 4.791 4.340 0.004 0.000 0.271 65 Q C -0.938 174.965 176.000 -0.161 0.000 1.077 65 Q CA -0.717 54.847 55.803 -0.399 0.000 0.820 65 Q CB 2.196 30.564 28.738 -0.617 0.000 1.347 65 Q HN 0.735 nan 8.270 nan 0.000 0.444 66 K N 0.049 120.371 120.400 -0.130 0.000 2.436 66 K HA 0.430 4.752 4.320 0.004 0.000 0.275 66 K C -0.222 176.347 176.600 -0.052 0.000 0.999 66 K CA -0.330 55.905 56.287 -0.086 0.000 0.980 66 K CB 0.418 32.867 32.500 -0.085 0.000 0.919 66 K HN 0.536 nan 8.250 nan 0.000 0.484 67 A N 4.067 126.860 122.820 -0.046 0.000 2.531 67 A HA 0.149 4.472 4.320 0.004 0.000 0.236 67 A C 0.627 178.210 177.584 -0.001 0.000 1.062 67 A CA -0.567 51.482 52.037 0.019 0.000 0.760 67 A CB -0.495 18.460 19.000 -0.074 0.000 0.995 67 A HN 0.840 nan 8.150 nan 0.000 0.501 68 I N -0.317 120.274 120.570 0.037 0.000 2.815 68 I HA 0.434 4.607 4.170 0.004 0.000 0.291 68 I C 1.178 177.298 176.117 0.005 0.000 1.209 68 I CA 0.580 61.890 61.300 0.016 0.000 1.431 68 I CB -0.033 37.985 38.000 0.030 0.000 1.351 68 I HN 1.337 nan 8.210 nan 0.000 0.585 69 G N 2.984 111.780 108.800 -0.006 0.000 2.155 69 G HA2 -0.260 3.702 3.960 0.004 0.000 0.257 69 G HA3 -0.260 3.702 3.960 0.004 0.000 0.257 69 G C 0.199 175.084 174.900 -0.024 0.000 0.983 69 G CA 0.511 45.604 45.100 -0.010 0.000 0.676 69 G HN 1.311 nan 8.290 nan 0.000 0.528 70 T N 0.000 114.531 114.554 -0.038 0.000 3.816 70 T HA 0.000 4.352 4.350 0.004 0.000 0.228 70 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 70 T CB 0.000 68.816 68.868 -0.087 0.000 0.612 70 T HN 0.000 nan 8.240 nan 0.000 0.658