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 3d5s_1_D DATA FIRST_RESID 11 DATA SEQUENCE TDATIKKEQK LIQAQNLVRE FEKTHTVSAH AKAQKAVNLV SFEYKVKKMV DATA SEQUENCE LQERIDNVLK QGLVR 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.709 174.700 0.015 0.000 1.109 11 T CA 0.000 62.107 62.100 0.012 0.000 1.349 11 T CB 0.000 68.875 68.868 0.012 0.000 0.612 12 D N 1.087 121.495 120.400 0.013 0.000 2.277 12 D HA 0.183 4.824 4.640 0.000 0.000 0.208 12 D C 2.057 178.368 176.300 0.019 0.000 0.962 12 D CA 0.941 54.949 54.000 0.015 0.000 0.865 12 D CB -0.107 40.700 40.800 0.011 0.000 0.939 12 D HN 0.584 nan 8.370 nan 0.000 0.510 13 A N 0.441 123.272 122.820 0.018 0.000 2.067 13 A HA -0.100 4.220 4.320 0.000 0.000 0.219 13 A C 2.267 179.870 177.584 0.031 0.000 1.158 13 A CA 1.346 53.396 52.037 0.022 0.000 0.661 13 A CB -0.542 18.467 19.000 0.016 0.000 0.801 13 A HN 0.152 nan 8.150 nan 0.000 0.452 14 T N -0.169 114.404 114.554 0.033 0.000 2.978 14 T HA 0.044 4.395 4.350 0.000 0.000 0.262 14 T C 1.684 176.423 174.700 0.064 0.000 1.063 14 T CA 0.727 62.856 62.100 0.049 0.000 1.140 14 T CB -0.145 68.747 68.868 0.040 0.000 0.886 14 T HN 0.278 nan 8.240 nan 0.000 0.470 15 I N 1.525 122.121 120.570 0.043 0.000 2.353 15 I HA -0.026 4.144 4.170 0.000 0.000 0.248 15 I C 2.171 178.309 176.117 0.036 0.000 1.119 15 I CA 1.299 62.620 61.300 0.036 0.000 1.417 15 I CB -0.674 37.339 38.000 0.022 0.000 1.078 15 I HN 0.281 nan 8.210 nan 0.000 0.421 16 K N 0.929 121.351 120.400 0.036 0.000 2.002 16 K HA -0.173 4.148 4.320 0.000 0.000 0.209 16 K C 2.064 178.695 176.600 0.052 0.000 1.048 16 K CA 1.274 57.581 56.287 0.033 0.000 0.930 16 K CB -0.182 32.335 32.500 0.028 0.000 0.714 16 K HN 0.242 nan 8.250 nan 0.000 0.438 17 K N 1.271 121.722 120.400 0.085 0.000 2.103 17 K HA -0.169 4.151 4.320 0.000 0.000 0.207 17 K C 2.069 178.782 176.600 0.189 0.000 1.048 17 K CA 1.525 57.909 56.287 0.162 0.000 0.930 17 K CB -0.022 32.588 32.500 0.184 0.000 0.716 17 K HN 0.239 nan 8.250 nan 0.000 0.444 18 E N 0.361 120.640 120.200 0.132 0.000 2.106 18 E HA -0.175 4.176 4.350 0.000 0.000 0.192 18 E C 2.184 178.764 176.600 -0.034 0.000 0.984 18 E CA 0.729 57.149 56.400 0.033 0.000 0.806 18 E CB 0.102 29.827 29.700 0.041 0.000 0.750 18 E HN 0.220 nan 8.360 nan 0.000 0.458 19 Q N 0.710 120.507 119.800 -0.004 0.000 2.119 19 Q HA -0.104 4.237 4.340 0.000 0.000 0.201 19 Q C 2.012 177.995 176.000 -0.030 0.000 0.972 19 Q CA 0.945 56.736 55.803 -0.019 0.000 0.847 19 Q CB 0.000 28.735 28.738 -0.005 0.000 0.903 19 Q HN 0.127 nan 8.270 nan 0.000 0.433 20 K N 0.785 121.176 120.400 -0.015 0.000 2.032 20 K HA -0.099 4.221 4.320 0.000 0.000 0.209 20 K C 2.025 178.591 176.600 -0.057 0.000 1.048 20 K CA 0.468 56.741 56.287 -0.023 0.000 0.927 20 K CB -0.670 31.832 32.500 0.004 0.000 0.712 20 K HN 0.211 nan 8.250 nan 0.000 0.441 21 L N 1.570 122.733 121.223 -0.101 0.000 2.042 21 L HA -0.164 4.176 4.340 0.000 0.000 0.210 21 L C 2.171 178.952 176.870 -0.149 0.000 1.076 21 L CA 1.600 56.320 54.840 -0.200 0.000 0.749 21 L CB -0.572 41.199 42.059 -0.481 0.000 0.893 21 L HN 0.111 nan 8.230 nan 0.000 0.432 22 I N -0.700 119.801 120.570 -0.116 0.000 2.202 22 I HA -0.285 3.885 4.170 0.000 0.000 0.242 22 I C 2.679 178.762 176.117 -0.057 0.000 1.091 22 I CA 0.752 62.004 61.300 -0.081 0.000 1.368 22 I CB -0.559 37.405 38.000 -0.060 0.000 1.058 22 I HN 0.292 nan 8.210 nan 0.000 0.410 23 Q N 1.024 120.794 119.800 -0.049 0.000 2.077 23 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 23 Q C 2.472 178.448 176.000 -0.040 0.000 0.989 23 Q CA 2.281 58.061 55.803 -0.038 0.000 0.853 23 Q CB -0.510 28.206 28.738 -0.035 0.000 0.907 23 Q HN 0.606 nan 8.270 nan 0.000 0.418 24 A N 0.892 123.681 122.820 -0.051 0.000 1.858 24 A HA -0.252 4.069 4.320 0.000 0.000 0.216 24 A C 2.092 179.655 177.584 -0.036 0.000 1.190 24 A CA 1.788 53.795 52.037 -0.049 0.000 0.617 24 A CB -0.680 18.284 19.000 -0.060 0.000 0.827 24 A HN 0.459 nan 8.150 nan 0.000 0.443 25 Q N -0.447 119.325 119.800 -0.047 0.000 2.112 25 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 25 Q C 2.006 177.998 176.000 -0.013 0.000 0.987 25 Q CA 1.919 57.702 55.803 -0.034 0.000 0.858 25 Q CB -0.345 28.361 28.738 -0.052 0.000 0.905 25 Q HN 0.797 nan 8.270 nan 0.000 0.420 26 N N 0.175 118.866 118.700 -0.016 0.000 2.106 26 N HA -0.109 4.631 4.740 0.000 0.000 0.188 26 N C 1.685 177.204 175.510 0.015 0.000 1.029 26 N CA 0.923 53.971 53.050 -0.002 0.000 0.848 26 N CB -0.034 38.448 38.487 -0.008 0.000 1.007 26 N HN 0.100 nan 8.380 nan 0.000 0.423 27 L N -0.030 121.198 121.223 0.008 0.000 2.141 27 L HA -0.094 4.246 4.340 0.000 0.000 0.209 27 L C 2.024 178.933 176.870 0.064 0.000 1.094 27 L CA 0.530 55.383 54.840 0.022 0.000 0.763 27 L CB -0.279 41.773 42.059 -0.013 0.000 0.908 27 L HN 0.089 nan 8.230 nan 0.000 0.437 28 V N -0.089 119.858 119.914 0.055 0.000 2.358 28 V HA -0.279 3.842 4.120 0.000 0.000 0.246 28 V C 2.684 178.848 176.094 0.116 0.000 1.047 28 V CA 1.834 64.197 62.300 0.105 0.000 1.035 28 V CB -0.531 31.329 31.823 0.060 0.000 0.658 28 V HN 0.443 nan 8.190 nan 0.000 0.452 29 R N -0.231 120.308 120.500 0.065 0.000 2.096 29 R HA -0.181 4.159 4.340 0.000 0.000 0.235 29 R C 2.360 178.701 176.300 0.068 0.000 1.127 29 R CA 1.563 57.693 56.100 0.050 0.000 0.968 29 R CB -0.201 30.116 30.300 0.027 0.000 0.861 29 R HN 0.423 nan 8.270 nan 0.000 0.440 30 E N -0.063 120.189 120.200 0.087 0.000 2.106 30 E HA -0.185 4.165 4.350 0.000 0.000 0.192 30 E C 1.613 178.316 176.600 0.173 0.000 0.984 30 E CA 0.867 57.329 56.400 0.103 0.000 0.806 30 E CB -0.244 29.508 29.700 0.088 0.000 0.750 30 E HN 0.275 nan 8.360 nan 0.000 0.458 31 F N 2.223 122.183 119.950 0.017 0.000 2.134 31 F HA -0.141 4.386 4.527 0.000 0.000 0.299 31 F C 1.933 177.730 175.800 -0.004 0.000 1.097 31 F CA 1.510 59.516 58.000 0.010 0.000 1.264 31 F CB -0.316 38.680 39.000 -0.006 0.000 1.001 31 F HN 0.015 nan 8.300 nan 0.000 0.479 32 E N -0.231 119.910 120.200 -0.099 0.000 2.333 32 E HA -0.194 4.156 4.350 0.000 0.000 0.198 32 E C 1.971 178.605 176.600 0.057 0.000 1.007 32 E CA 1.027 57.328 56.400 -0.164 0.000 0.845 32 E CB -0.015 29.652 29.700 -0.055 0.000 0.766 32 E HN 0.486 nan 8.360 nan 0.000 0.507 33 K N -0.671 119.779 120.400 0.083 0.000 2.202 33 K HA 0.004 4.324 4.320 0.000 0.000 0.201 33 K C 2.098 178.764 176.600 0.111 0.000 1.051 33 K CA 1.489 57.829 56.287 0.087 0.000 0.977 33 K CB 0.362 32.897 32.500 0.059 0.000 0.792 33 K HN 0.130 nan 8.250 nan 0.000 0.469 34 T N -3.251 111.401 114.554 0.165 0.000 2.990 34 T HA 0.057 4.407 4.350 0.000 0.000 0.249 34 T C 0.401 175.234 174.700 0.222 0.000 1.039 34 T CA -0.187 62.001 62.100 0.147 0.000 1.036 34 T CB -0.188 68.761 68.868 0.135 0.000 0.994 34 T HN 0.259 nan 8.240 nan 0.000 0.489 35 H N 2.557 121.590 119.070 -0.062 0.000 2.776 35 H HA -0.152 4.404 4.556 0.000 0.000 0.300 35 H C -0.057 175.367 175.328 0.159 0.000 1.161 35 H CA 0.603 56.590 56.048 -0.103 0.000 1.147 35 H CB -2.222 27.443 29.762 -0.161 0.000 1.366 35 H HN 0.728 nan 8.280 nan 0.000 0.397 36 T N -3.703 111.071 114.554 0.367 0.000 2.927 36 T HA 0.422 4.772 4.350 0.000 0.000 0.281 36 T C 1.537 176.406 174.700 0.283 0.000 0.998 36 T CA -0.397 61.857 62.100 0.258 0.000 1.019 36 T CB 2.245 71.216 68.868 0.170 0.000 1.061 36 T HN -0.017 nan 8.240 nan 0.000 0.518 37 V N 1.235 121.253 119.914 0.173 0.000 2.358 37 V HA -0.144 3.976 4.120 0.000 0.000 0.246 37 V C 2.983 179.134 176.094 0.095 0.000 1.047 37 V CA 2.258 64.645 62.300 0.144 0.000 1.035 37 V CB -0.885 30.995 31.823 0.096 0.000 0.658 37 V HN 1.091 nan 8.190 nan 0.000 0.452 38 S N -0.026 115.717 115.700 0.072 0.000 2.353 38 S HA -0.220 4.250 4.470 0.000 0.000 0.222 38 S C 2.145 176.743 174.600 -0.003 0.000 1.035 38 S CA 1.793 60.009 58.200 0.026 0.000 1.025 38 S CB -0.367 62.854 63.200 0.036 0.000 0.902 38 S HN 0.623 nan 8.310 nan 0.000 0.440 39 A N 0.378 123.235 122.820 0.062 0.000 1.972 39 A HA -0.103 4.217 4.320 0.000 0.000 0.219 39 A C 1.900 179.344 177.584 -0.233 0.000 1.169 39 A CA 2.110 54.181 52.037 0.057 0.000 0.635 39 A CB -1.210 17.965 19.000 0.291 0.000 0.810 39 A HN 0.835 nan 8.150 nan 0.000 0.446 40 H N 0.292 119.024 119.070 -0.563 0.000 2.321 40 H HA 0.041 4.598 4.556 0.000 0.000 0.300 40 H C 2.126 177.112 175.328 -0.570 0.000 1.087 40 H CA 2.001 57.344 56.048 -1.174 0.000 1.319 40 H CB -0.462 28.854 29.762 -0.744 0.000 1.379 40 H HN 0.341 nan 8.280 nan 0.000 0.501 41 A N 1.411 123.927 122.820 -0.507 0.000 1.865 41 A HA -0.202 4.118 4.320 0.000 0.000 0.217 41 A C 2.324 179.710 177.584 -0.329 0.000 1.191 41 A CA 2.026 53.803 52.037 -0.434 0.000 0.623 41 A CB -0.497 18.378 19.000 -0.208 0.000 0.826 41 A HN 0.556 nan 8.150 nan 0.000 0.444 42 K N -0.308 119.955 120.400 -0.227 0.000 2.063 42 K HA -0.124 4.196 4.320 0.000 0.000 0.208 42 K C 2.346 178.843 176.600 -0.172 0.000 1.048 42 K CA 1.254 57.447 56.287 -0.156 0.000 0.928 42 K CB -0.401 32.044 32.500 -0.092 0.000 0.713 42 K HN 0.457 nan 8.250 nan 0.000 0.442 43 A N 1.482 124.166 122.820 -0.227 0.000 1.858 43 A HA -0.245 4.076 4.320 0.000 0.000 0.216 43 A C 2.245 179.709 177.584 -0.201 0.000 1.190 43 A CA 1.667 53.595 52.037 -0.182 0.000 0.617 43 A CB -0.596 18.294 19.000 -0.183 0.000 0.827 43 A HN 0.226 nan 8.150 nan 0.000 0.443 44 Q N 0.169 119.773 119.800 -0.327 0.000 2.061 44 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 44 Q C 2.054 177.942 176.000 -0.188 0.000 0.984 44 Q CA 2.520 58.159 55.803 -0.273 0.000 0.846 44 Q CB -0.349 28.123 28.738 -0.445 0.000 0.902 44 Q HN 0.683 nan 8.270 nan 0.000 0.421 45 K N -0.970 119.314 120.400 -0.193 0.000 2.026 45 K HA -0.129 4.191 4.320 0.000 0.000 0.208 45 K C 1.914 178.452 176.600 -0.103 0.000 1.048 45 K CA 1.270 57.479 56.287 -0.131 0.000 0.929 45 K CB -0.350 32.078 32.500 -0.120 0.000 0.713 45 K HN 0.245 nan 8.250 nan 0.000 0.439 46 A N 0.728 123.487 122.820 -0.102 0.000 1.883 46 A HA -0.135 4.186 4.320 0.000 0.000 0.217 46 A C 2.259 179.797 177.584 -0.077 0.000 1.186 46 A CA 1.805 53.795 52.037 -0.078 0.000 0.624 46 A CB -0.739 18.219 19.000 -0.070 0.000 0.822 46 A HN 0.195 nan 8.150 nan 0.000 0.444 47 V N 0.990 120.855 119.914 -0.082 0.000 2.343 47 V HA -0.241 3.879 4.120 0.000 0.000 0.247 47 V C 2.139 178.177 176.094 -0.092 0.000 1.051 47 V CA 2.060 64.315 62.300 -0.075 0.000 1.036 47 V CB -0.938 30.849 31.823 -0.060 0.000 0.654 47 V HN 0.555 nan 8.190 nan 0.000 0.451 48 N N 0.040 118.684 118.700 -0.094 0.000 2.443 48 N HA -0.069 4.672 4.740 0.000 0.000 0.184 48 N C 1.542 176.980 175.510 -0.120 0.000 1.037 48 N CA 1.057 54.046 53.050 -0.101 0.000 0.896 48 N CB -0.201 38.240 38.487 -0.076 0.000 0.959 48 N HN 0.431 nan 8.380 nan 0.000 0.442 49 L N 0.259 121.423 121.223 -0.098 0.000 2.509 49 L HA 0.101 4.441 4.340 0.000 0.000 0.222 49 L C 0.202 177.018 176.870 -0.090 0.000 1.123 49 L CA 0.006 54.796 54.840 -0.084 0.000 0.856 49 L CB 0.183 42.209 42.059 -0.055 0.000 0.985 49 L HN -0.162 nan 8.230 nan 0.000 0.456 50 V N 0.513 120.367 119.914 -0.099 0.000 2.585 50 V HA -0.050 4.071 4.120 0.000 0.000 0.296 50 V C 0.979 176.992 176.094 -0.134 0.000 1.035 50 V CA 0.100 62.370 62.300 -0.051 0.000 1.084 50 V CB 1.164 32.973 31.823 -0.024 0.000 0.953 50 V HN 0.228 nan 8.190 nan 0.000 0.483 51 S N 3.257 118.944 115.700 -0.021 0.000 2.566 51 S HA 0.123 4.593 4.470 0.000 0.000 0.280 51 S C 0.784 175.285 174.600 -0.164 0.000 1.343 51 S CA -0.233 57.908 58.200 -0.097 0.000 1.036 51 S CB 0.016 63.199 63.200 -0.029 0.000 0.866 51 S HN 0.443 nan 8.310 nan 0.000 0.526 52 F N 1.473 121.407 119.950 -0.026 0.000 2.641 52 F HA 0.044 4.572 4.527 0.000 0.000 0.298 52 F C 2.183 177.930 175.800 -0.089 0.000 1.146 52 F CA 0.521 58.502 58.000 -0.031 0.000 1.464 52 F CB -0.267 38.717 39.000 -0.027 0.000 1.101 52 F HN 0.694 nan 8.300 nan 0.000 0.585 53 E N -0.573 119.580 120.200 -0.079 0.000 2.110 53 E HA -0.195 4.155 4.350 0.000 0.000 0.193 53 E C 0.544 176.929 176.600 -0.358 0.000 0.988 53 E CA 1.101 57.318 56.400 -0.305 0.000 0.804 53 E CB -0.135 29.196 29.700 -0.615 0.000 0.745 53 E HN 0.475 nan 8.360 nan 0.000 0.458 54 Y N 1.081 121.391 120.300 0.016 0.000 2.746 54 Y HA 0.103 4.654 4.550 0.000 0.000 0.312 54 Y C 1.439 177.339 175.900 0.001 0.000 1.117 54 Y CA -0.325 57.776 58.100 0.001 0.000 1.324 54 Y CB -0.337 38.111 38.460 -0.019 0.000 1.173 54 Y HN -0.009 nan 8.280 nan 0.000 0.529 55 K N -1.235 119.229 120.400 0.106 0.000 2.127 55 K HA -0.244 4.077 4.320 0.000 0.000 0.212 55 K C 1.416 178.068 176.600 0.087 0.000 1.050 55 K CA 2.229 58.578 56.287 0.103 0.000 0.929 55 K CB -1.068 31.506 32.500 0.124 0.000 0.715 55 K HN 0.267 nan 8.250 nan 0.000 0.457 56 V N 1.631 121.599 119.914 0.090 0.000 2.270 56 V HA -0.191 3.930 4.120 0.000 0.000 0.245 56 V C 2.509 178.640 176.094 0.062 0.000 1.043 56 V CA 2.144 64.486 62.300 0.070 0.000 1.014 56 V CB -0.517 31.345 31.823 0.065 0.000 0.645 56 V HN 0.349 nan 8.190 nan 0.000 0.447 57 K N 0.696 121.141 120.400 0.075 0.000 2.365 57 K HA -0.114 4.206 4.320 0.000 0.000 0.199 57 K C 2.004 178.618 176.600 0.023 0.000 1.045 57 K CA 1.295 57.604 56.287 0.037 0.000 0.962 57 K CB -0.335 32.170 32.500 0.008 0.000 0.759 57 K HN 0.404 nan 8.250 nan 0.000 0.469 58 K N -0.161 120.263 120.400 0.039 0.000 2.057 58 K HA -0.055 4.265 4.320 0.000 0.000 0.206 58 K C 1.907 178.513 176.600 0.010 0.000 1.050 58 K CA 1.414 57.707 56.287 0.009 0.000 0.935 58 K CB -0.049 32.446 32.500 -0.008 0.000 0.715 58 K HN 0.134 nan 8.250 nan 0.000 0.439 59 M N 0.354 119.970 119.600 0.026 0.000 2.086 59 M HA -0.171 4.309 4.480 0.000 0.000 0.261 59 M C 2.137 178.452 176.300 0.023 0.000 1.067 59 M CA 1.360 56.677 55.300 0.028 0.000 1.116 59 M CB -0.226 32.396 32.600 0.036 0.000 1.348 59 M HN -0.023 nan 8.290 nan 0.000 0.407 60 V N 0.831 120.758 119.914 0.022 0.000 2.343 60 V HA -0.246 3.875 4.120 0.000 0.000 0.247 60 V C 2.324 178.428 176.094 0.017 0.000 1.051 60 V CA 1.585 63.896 62.300 0.018 0.000 1.036 60 V CB -0.756 31.076 31.823 0.015 0.000 0.654 60 V HN 0.460 nan 8.190 nan 0.000 0.451 61 L N -0.402 120.828 121.223 0.012 0.000 2.046 61 L HA -0.212 4.128 4.340 0.000 0.000 0.208 61 L C 2.677 179.562 176.870 0.026 0.000 1.077 61 L CA 1.693 56.541 54.840 0.013 0.000 0.747 61 L CB -0.519 41.538 42.059 -0.004 0.000 0.896 61 L HN 0.358 nan 8.230 nan 0.000 0.432 62 Q N 0.534 120.346 119.800 0.020 0.000 2.079 62 Q HA -0.260 4.080 4.340 0.000 0.000 0.200 62 Q C 1.964 177.990 176.000 0.042 0.000 0.974 62 Q CA 1.814 57.634 55.803 0.028 0.000 0.840 62 Q CB -0.098 28.651 28.738 0.019 0.000 0.898 62 Q HN 0.300 nan 8.270 nan 0.000 0.430 63 E N -0.025 120.195 120.200 0.033 0.000 2.160 63 E HA -0.166 4.184 4.350 0.000 0.000 0.195 63 E C 1.826 178.447 176.600 0.035 0.000 0.991 63 E CA 1.341 57.760 56.400 0.032 0.000 0.810 63 E CB -0.035 29.679 29.700 0.024 0.000 0.742 63 E HN 0.363 nan 8.360 nan 0.000 0.466 64 R N -0.339 120.184 120.500 0.038 0.000 2.092 64 R HA -0.011 4.329 4.340 0.000 0.000 0.231 64 R C 2.432 178.775 176.300 0.072 0.000 1.119 64 R CA 1.381 57.504 56.100 0.039 0.000 0.970 64 R CB -0.279 30.043 30.300 0.037 0.000 0.864 64 R HN 0.283 nan 8.270 nan 0.000 0.440 65 I N 0.976 121.619 120.570 0.122 0.000 2.163 65 I HA -0.275 3.896 4.170 0.000 0.000 0.240 65 I C 1.555 177.784 176.117 0.186 0.000 1.081 65 I CA 1.295 62.737 61.300 0.237 0.000 1.353 65 I CB -0.331 37.780 38.000 0.185 0.000 1.054 65 I HN 0.124 nan 8.210 nan 0.000 0.407 66 D N 0.976 121.440 120.400 0.106 0.000 2.158 66 D HA -0.185 4.455 4.640 0.000 0.000 0.197 66 D C 1.800 178.121 176.300 0.035 0.000 0.995 66 D CA 1.237 55.277 54.000 0.067 0.000 0.846 66 D CB -0.502 40.325 40.800 0.046 0.000 0.941 66 D HN 0.358 nan 8.370 nan 0.000 0.456 67 N N 0.224 118.935 118.700 0.019 0.000 2.171 67 N HA -0.087 4.653 4.740 0.000 0.000 0.184 67 N C 2.087 177.557 175.510 -0.067 0.000 1.021 67 N CA 0.380 53.421 53.050 -0.016 0.000 0.854 67 N CB -0.454 38.024 38.487 -0.016 0.000 0.994 67 N HN 0.089 nan 8.380 nan 0.000 0.426 68 V N 1.615 121.449 119.914 -0.133 0.000 2.407 68 V HA -0.143 3.977 4.120 0.000 0.000 0.248 68 V C 2.307 178.249 176.094 -0.254 0.000 1.055 68 V CA 1.091 63.159 62.300 -0.387 0.000 1.049 68 V CB -0.535 30.766 31.823 -0.870 0.000 0.662 68 V HN 0.229 nan 8.190 nan 0.000 0.455 69 L N -0.526 120.661 121.223 -0.060 0.000 2.141 69 L HA -0.163 4.177 4.340 0.000 0.000 0.209 69 L C 2.567 179.417 176.870 -0.033 0.000 1.094 69 L CA 1.530 56.353 54.840 -0.028 0.000 0.763 69 L CB -0.547 41.503 42.059 -0.014 0.000 0.908 69 L HN 0.298 nan 8.230 nan 0.000 0.437 70 K N -0.278 120.105 120.400 -0.027 0.000 2.097 70 K HA -0.189 4.131 4.320 0.000 0.000 0.205 70 K C 2.133 178.726 176.600 -0.011 0.000 1.050 70 K CA 1.190 57.468 56.287 -0.015 0.000 0.938 70 K CB -0.107 32.388 32.500 -0.009 0.000 0.718 70 K HN 0.324 nan 8.250 nan 0.000 0.442 71 Q N -0.261 119.528 119.800 -0.018 0.000 2.119 71 Q HA -0.014 4.327 4.340 0.000 0.000 0.201 71 Q C 0.400 176.420 176.000 0.033 0.000 0.972 71 Q CA 0.966 56.779 55.803 0.015 0.000 0.847 71 Q CB 0.305 29.076 28.738 0.056 0.000 0.903 71 Q HN 0.425 nan 8.270 nan 0.000 0.433 72 G N -0.799 108.016 108.800 0.025 0.000 2.592 72 G HA2 -0.076 3.884 3.960 0.000 0.000 0.685 72 G HA3 -0.076 3.884 3.960 0.000 0.000 0.685 72 G C -1.240 173.710 174.900 0.082 0.000 1.278 72 G CA -1.037 44.086 45.100 0.038 0.000 0.822 72 G HN 0.048 nan 8.290 nan 0.000 0.652 73 L N 0.044 121.306 121.223 0.066 0.000 2.358 73 L HA 0.823 5.163 4.340 0.000 0.000 0.268 73 L C 0.735 177.652 176.870 0.080 0.000 1.032 73 L CA -1.249 53.654 54.840 0.104 0.000 0.805 73 L CB 1.863 43.983 42.059 0.101 0.000 1.253 73 L HN 1.044 nan 8.230 nan 0.000 0.452 74 V N -1.124 118.843 119.914 0.089 0.000 2.538 74 V HA 0.806 4.926 4.120 0.000 0.000 0.265 74 V C -0.081 176.045 176.094 0.054 0.000 0.977 74 V CA -0.088 62.242 62.300 0.050 0.000 0.852 74 V CB 0.458 32.292 31.823 0.018 0.000 1.058 74 V HN 1.091 nan 8.190 nan 0.000 0.462 75 R N 0.000 120.530 120.500 0.050 0.000 0.000 75 R HA 0.000 4.340 4.340 0.000 0.000 0.000 75 R CA 0.000 56.128 56.100 0.047 0.000 0.000 75 R CB 0.000 30.322 30.300 0.037 0.000 0.000 75 R HN 0.000 nan 8.270 nan 0.000 0.000