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 1xmq_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.305 177.300 0.009 0.000 0.000 16 P CA 0.000 63.104 63.100 0.007 0.000 0.000 16 P CB 0.000 31.704 31.700 0.006 0.000 0.000 17 S N 0.151 115.856 115.700 0.009 0.000 3.963 17 S HA -0.052 4.418 4.470 -0.000 0.000 0.438 17 S C -0.460 174.147 174.600 0.012 0.000 0.879 17 S CA 0.555 58.762 58.200 0.012 0.000 1.262 17 S CB -1.220 61.989 63.200 0.015 0.000 0.850 17 S HN 0.531 nan 8.310 nan 0.000 0.570 18 R N 1.117 121.622 120.500 0.009 0.000 2.734 18 R HA 0.305 4.645 4.340 -0.000 0.000 0.242 18 R C 0.227 176.530 176.300 0.005 0.000 1.617 18 R CA -0.485 55.620 56.100 0.008 0.000 1.572 18 R CB 0.766 31.071 30.300 0.007 0.000 1.477 18 R HN 0.361 nan 8.270 nan 0.000 0.707 19 K N 0.375 120.778 120.400 0.004 0.000 2.313 19 K HA 0.531 4.851 4.320 -0.000 0.000 0.215 19 K C -0.118 176.481 176.600 -0.002 0.000 1.109 19 K CA 0.943 57.230 56.287 -0.001 0.000 0.895 19 K CB 0.732 33.230 32.500 -0.004 0.000 1.234 19 K HN 0.265 nan 8.250 nan 0.000 0.463 20 A N 1.050 123.869 122.820 -0.001 0.000 1.715 20 A HA 0.292 4.612 4.320 -0.000 0.000 0.273 20 A C -1.490 176.095 177.584 0.002 0.000 1.136 20 A CA -0.953 51.084 52.037 -0.000 0.000 0.907 20 A CB -0.233 18.761 19.000 -0.010 0.000 1.152 20 A HN 0.017 nan 8.150 nan 0.000 0.375 21 K N 0.902 121.314 120.400 0.020 0.000 2.472 21 K HA 0.049 4.369 4.320 -0.000 0.000 0.269 21 K C 1.353 177.971 176.600 0.031 0.000 1.056 21 K CA 0.746 57.057 56.287 0.040 0.000 1.158 21 K CB 0.167 32.703 32.500 0.059 0.000 0.821 21 K HN 0.685 nan 8.250 nan 0.000 0.486 22 V N 3.263 123.187 119.914 0.017 0.000 2.909 22 V HA -0.296 3.824 4.120 -0.000 0.000 0.265 22 V C 2.146 178.223 176.094 -0.028 0.000 1.128 22 V CA 1.938 64.183 62.300 -0.092 0.000 1.149 22 V CB -0.590 31.099 31.823 -0.223 0.000 0.725 22 V HN 0.725 nan 8.190 nan 0.000 0.511 23 K N 0.092 120.581 120.400 0.149 0.000 2.137 23 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 23 K C 2.251 178.947 176.600 0.161 0.000 1.052 23 K CA 1.057 57.498 56.287 0.256 0.000 0.961 23 K CB -0.136 32.520 32.500 0.260 0.000 0.741 23 K HN 0.425 nan 8.250 nan 0.000 0.452 24 A N 0.673 123.547 122.820 0.089 0.000 1.855 24 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 24 A C 1.397 179.001 177.584 0.034 0.000 1.191 24 A CA 1.621 53.693 52.037 0.058 0.000 0.613 24 A CB -0.746 18.276 19.000 0.037 0.000 0.829 24 A HN 0.305 nan 8.150 nan 0.000 0.442 25 T N 0.828 115.381 114.554 -0.002 0.000 4.508 25 T HA 0.455 4.805 4.350 -0.000 0.000 0.232 25 T C -0.591 174.074 174.700 -0.058 0.000 1.027 25 T CA 0.579 62.659 62.100 -0.035 0.000 0.999 25 T CB -1.178 67.652 68.868 -0.063 0.000 1.402 25 T HN 0.415 nan 8.240 nan 0.000 1.003 26 L N -0.338 120.883 121.223 -0.004 0.000 3.067 26 L HA 0.579 4.919 4.340 -0.000 0.000 0.252 26 L C -0.127 176.815 176.870 0.120 0.000 0.984 26 L CA -0.380 54.464 54.840 0.007 0.000 1.032 26 L CB 0.278 42.289 42.059 -0.080 0.000 1.505 26 L HN 0.318 nan 8.230 nan 0.000 0.408 27 G N 0.283 109.184 108.800 0.168 0.000 3.134 27 G HA2 0.513 4.473 3.960 -0.000 0.000 0.158 27 G HA3 0.513 4.473 3.960 -0.000 0.000 0.158 27 G C -1.024 174.068 174.900 0.319 0.000 1.334 27 G CA -0.238 44.977 45.100 0.192 0.000 1.001 27 G HN 0.578 nan 8.290 nan 0.000 0.600 28 E N 0.042 120.363 120.200 0.203 0.000 2.283 28 E HA 0.548 4.898 4.350 -0.000 0.000 0.278 28 E C -0.875 175.875 176.600 0.249 0.000 1.027 28 E CA -0.069 56.397 56.400 0.110 0.000 0.843 28 E CB 0.915 30.635 29.700 0.032 0.000 1.062 28 E HN 0.366 nan 8.360 nan 0.000 0.401 29 F N -0.473 119.499 119.950 0.036 0.000 2.678 29 F HA 0.380 4.907 4.527 -0.000 0.000 0.308 29 F C -0.904 174.914 175.800 0.029 0.000 1.118 29 F CA -1.498 56.524 58.000 0.037 0.000 0.959 29 F CB 1.061 40.100 39.000 0.065 0.000 1.305 29 F HN 0.135 nan 8.300 nan 0.000 0.443 30 D N 2.788 123.292 120.400 0.172 0.000 2.422 30 D HA 0.298 4.938 4.640 -0.000 0.000 0.227 30 D C 0.916 177.305 176.300 0.149 0.000 1.190 30 D CA -0.082 53.963 54.000 0.075 0.000 0.905 30 D CB 0.740 41.571 40.800 0.052 0.000 1.034 30 D HN 0.714 nan 8.370 nan 0.000 0.507 31 L N 2.834 124.115 121.223 0.096 0.000 2.089 31 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 31 L C 2.377 179.302 176.870 0.092 0.000 1.079 31 L CA 1.108 56.022 54.840 0.124 0.000 0.758 31 L CB -0.255 41.808 42.059 0.007 0.000 0.891 31 L HN 0.418 nan 8.230 nan 0.000 0.433 32 R N 0.082 120.623 120.500 0.069 0.000 2.316 32 R HA -0.098 4.242 4.340 -0.000 0.000 0.202 32 R C 0.190 176.577 176.300 0.146 0.000 1.029 32 R CA 0.222 56.377 56.100 0.092 0.000 1.018 32 R CB -0.089 30.252 30.300 0.068 0.000 0.888 32 R HN 0.171 nan 8.270 nan 0.000 0.471 33 D N 0.170 120.625 120.400 0.093 0.000 2.374 33 D HA -0.066 4.574 4.640 -0.000 0.000 0.240 33 D C 0.363 176.662 176.300 -0.001 0.000 1.229 33 D CA -0.315 53.682 54.000 -0.005 0.000 0.895 33 D CB 0.348 41.134 40.800 -0.023 0.000 1.046 33 D HN 0.299 nan 8.370 nan 0.000 0.498 34 Y N 1.687 121.998 120.300 0.019 0.000 2.529 34 Y HA 0.262 4.812 4.550 -0.000 0.000 0.290 34 Y C 1.309 177.212 175.900 0.005 0.000 1.177 34 Y CA -0.103 58.002 58.100 0.008 0.000 1.305 34 Y CB 0.011 38.470 38.460 -0.002 0.000 1.047 34 Y HN 0.204 nan 8.280 nan 0.000 0.522 35 R N 0.469 120.799 120.500 -0.283 0.000 2.335 35 R HA 0.062 4.402 4.340 -0.000 0.000 0.210 35 R C 0.332 176.581 176.300 -0.085 0.000 0.892 35 R CA 0.047 56.043 56.100 -0.174 0.000 1.048 35 R CB 0.046 30.180 30.300 -0.277 0.000 1.067 35 R HN 0.361 nan 8.270 nan 0.000 0.524 36 N N 1.800 120.460 118.700 -0.068 0.000 3.127 36 N HA -0.020 4.720 4.740 -0.000 0.000 0.317 36 N C 0.968 176.467 175.510 -0.018 0.000 1.242 36 N CA -0.415 52.615 53.050 -0.033 0.000 1.203 36 N CB 0.372 38.854 38.487 -0.007 0.000 1.462 36 N HN -0.068 nan 8.380 nan 0.000 0.546 37 V N 1.713 121.616 119.914 -0.020 0.000 2.231 37 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 37 V C 2.506 178.581 176.094 -0.031 0.000 1.058 37 V CA 2.069 64.359 62.300 -0.016 0.000 1.022 37 V CB -0.640 31.173 31.823 -0.015 0.000 0.640 37 V HN 0.722 nan 8.190 nan 0.000 0.445 38 E N 0.179 120.355 120.200 -0.040 0.000 2.253 38 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 38 E C 2.152 178.697 176.600 -0.091 0.000 1.014 38 E CA 2.062 58.428 56.400 -0.057 0.000 0.823 38 E CB -0.838 28.832 29.700 -0.050 0.000 0.736 38 E HN 0.513 nan 8.360 nan 0.000 0.478 39 V N 0.535 120.392 119.914 -0.095 0.000 2.922 39 V HA 0.010 4.130 4.120 -0.000 0.000 0.242 39 V C 2.321 178.337 176.094 -0.130 0.000 1.094 39 V CA 0.272 62.469 62.300 -0.172 0.000 1.106 39 V CB -0.062 31.637 31.823 -0.207 0.000 0.799 39 V HN 0.157 nan 8.190 nan 0.000 0.474 40 L N -0.124 121.100 121.223 0.002 0.000 2.046 40 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 40 L C 2.535 179.454 176.870 0.080 0.000 1.077 40 L CA 1.801 56.725 54.840 0.140 0.000 0.747 40 L CB -0.772 41.342 42.059 0.091 0.000 0.896 40 L HN 0.281 nan 8.230 nan 0.000 0.432 41 K N -0.182 120.208 120.400 -0.017 0.000 2.127 41 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 41 K C 2.171 178.712 176.600 -0.099 0.000 1.047 41 K CA 1.135 57.396 56.287 -0.043 0.000 0.927 41 K CB -0.248 32.218 32.500 -0.057 0.000 0.716 41 K HN 0.206 nan 8.250 nan 0.000 0.450 42 R N 0.255 120.619 120.500 -0.226 0.000 2.170 42 R HA -0.113 4.227 4.340 -0.000 0.000 0.242 42 R C 1.706 177.734 176.300 -0.454 0.000 1.145 42 R CA 1.268 57.127 56.100 -0.402 0.000 0.984 42 R CB -0.438 29.474 30.300 -0.648 0.000 0.869 42 R HN 0.306 nan 8.270 nan 0.000 0.455 43 F N 0.102 120.010 119.950 -0.070 0.000 2.732 43 F HA 0.207 4.734 4.527 -0.000 0.000 0.303 43 F C 0.799 176.582 175.800 -0.029 0.000 1.110 43 F CA -0.134 57.841 58.000 -0.042 0.000 1.355 43 F CB 0.240 39.220 39.000 -0.034 0.000 1.081 43 F HN -0.204 nan 8.300 nan 0.000 0.565 44 L N -0.669 120.599 121.223 0.076 0.000 2.330 44 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 44 L C 0.651 177.531 176.870 0.018 0.000 1.013 44 L CA -0.982 53.887 54.840 0.048 0.000 0.816 44 L CB 1.764 43.839 42.059 0.026 0.000 1.287 44 L HN -0.030 nan 8.230 nan 0.000 0.435 45 S N 0.105 115.818 115.700 0.022 0.000 2.625 45 S HA 0.146 4.616 4.470 -0.000 0.000 0.262 45 S C 0.784 175.388 174.600 0.005 0.000 1.223 45 S CA -0.516 57.692 58.200 0.013 0.000 0.993 45 S CB 0.608 63.819 63.200 0.020 0.000 1.051 45 S HN 0.617 nan 8.310 nan 0.000 0.562 46 E N 0.600 120.802 120.200 0.004 0.000 2.160 46 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 46 E C 0.547 177.152 176.600 0.008 0.000 0.991 46 E CA 1.440 57.841 56.400 0.002 0.000 0.810 46 E CB -0.671 29.031 29.700 0.003 0.000 0.742 46 E HN 0.654 nan 8.360 nan 0.000 0.466 47 T N -0.813 113.750 114.554 0.015 0.000 2.943 47 T HA 0.438 4.788 4.350 -0.000 0.000 0.284 47 T C 1.079 175.795 174.700 0.026 0.000 1.015 47 T CA -0.233 61.880 62.100 0.022 0.000 1.042 47 T CB 1.626 70.510 68.868 0.026 0.000 1.055 47 T HN 0.182 nan 8.240 nan 0.000 0.500 48 G N 1.209 110.030 108.800 0.035 0.000 3.194 48 G HA2 0.009 3.969 3.960 -0.000 0.000 0.208 48 G HA3 0.009 3.969 3.960 -0.000 0.000 0.208 48 G C 0.276 175.194 174.900 0.031 0.000 1.240 48 G CA 0.132 45.251 45.100 0.032 0.000 1.044 48 G HN 0.455 nan 8.290 nan 0.000 0.495 49 K N 0.176 120.596 120.400 0.034 0.000 2.174 49 K HA 0.329 4.649 4.320 -0.000 0.000 0.275 49 K C 0.146 176.768 176.600 0.036 0.000 1.015 49 K CA -0.598 55.711 56.287 0.036 0.000 0.933 49 K CB 1.858 34.380 32.500 0.036 0.000 1.025 49 K HN 0.053 nan 8.250 nan 0.000 0.463 50 I N 4.377 124.967 120.570 0.034 0.000 2.517 50 I HA -0.046 4.124 4.170 -0.000 0.000 0.285 50 I C 0.454 176.603 176.117 0.054 0.000 1.106 50 I CA -0.126 61.200 61.300 0.042 0.000 1.402 50 I CB 0.078 38.091 38.000 0.022 0.000 1.399 50 I HN 0.344 nan 8.210 nan 0.000 0.535 51 L N 8.685 129.959 121.223 0.085 0.000 2.483 51 L HA 0.102 4.442 4.340 -0.000 0.000 0.276 51 L C -1.962 174.951 176.870 0.072 0.000 1.213 51 L CA -1.288 53.604 54.840 0.086 0.000 0.843 51 L CB -0.252 41.883 42.059 0.127 0.000 1.107 51 L HN 0.353 nan 8.230 nan 0.000 0.487 52 P HA 0.117 nan 4.420 nan 0.000 0.272 52 P C 0.184 177.516 177.300 0.054 0.000 1.240 52 P CA -0.401 62.725 63.100 0.044 0.000 0.791 52 P CB 0.543 32.264 31.700 0.036 0.000 0.978 53 R N 0.984 121.508 120.500 0.040 0.000 2.115 53 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 53 R C 1.661 177.992 176.300 0.051 0.000 1.111 53 R CA 1.157 57.284 56.100 0.045 0.000 0.976 53 R CB -0.301 30.016 30.300 0.028 0.000 0.870 53 R HN 0.472 nan 8.270 nan 0.000 0.445 54 R N 0.329 120.853 120.500 0.040 0.000 2.366 54 R HA 0.014 4.354 4.340 -0.000 0.000 0.201 54 R C 1.231 177.557 176.300 0.042 0.000 1.057 54 R CA 0.795 56.917 56.100 0.036 0.000 1.086 54 R CB -0.086 30.230 30.300 0.027 0.000 0.914 54 R HN 0.020 nan 8.270 nan 0.000 0.476 55 R N -1.057 119.478 120.500 0.058 0.000 2.663 55 R HA 0.083 4.423 4.340 -0.000 0.000 0.199 55 R C 1.377 177.737 176.300 0.100 0.000 0.870 55 R CA 1.283 57.421 56.100 0.063 0.000 1.040 55 R CB -0.176 30.158 30.300 0.056 0.000 1.524 55 R HN 0.445 nan 8.270 nan 0.000 0.643 56 T N -1.613 113.032 114.554 0.152 0.000 3.085 56 T HA 0.072 4.422 4.350 -0.000 0.000 0.263 56 T C 1.478 176.320 174.700 0.237 0.000 1.127 56 T CA 1.008 63.276 62.100 0.281 0.000 1.103 56 T CB 0.055 69.117 68.868 0.324 0.000 0.921 56 T HN 0.417 nan 8.240 nan 0.000 0.510 57 G N 1.294 110.177 108.800 0.138 0.000 2.186 57 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.266 57 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.266 57 G C 0.155 175.119 174.900 0.106 0.000 0.982 57 G CA 0.754 45.920 45.100 0.109 0.000 0.670 57 G HN 0.625 nan 8.290 nan 0.000 0.533 58 L N 0.061 121.349 121.223 0.108 0.000 2.540 58 L HA 0.617 4.957 4.340 -0.000 0.000 0.215 58 L C 1.369 178.256 176.870 0.029 0.000 1.204 58 L CA 0.064 54.942 54.840 0.064 0.000 0.841 58 L CB 0.601 42.672 42.059 0.020 0.000 1.420 58 L HN 0.438 nan 8.230 nan 0.000 0.519 59 S N -1.695 114.009 115.700 0.005 0.000 2.677 59 S HA 0.460 4.930 4.470 -0.000 0.000 0.304 59 S C 0.700 175.294 174.600 -0.011 0.000 1.108 59 S CA -0.270 57.929 58.200 -0.001 0.000 0.944 59 S CB 1.345 64.540 63.200 -0.007 0.000 1.127 59 S HN 0.747 nan 8.310 nan 0.000 0.511 60 G N 1.525 110.320 108.800 -0.008 0.000 2.672 60 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 60 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 60 G C 1.190 176.078 174.900 -0.019 0.000 1.238 60 G CA 1.460 46.553 45.100 -0.011 0.000 0.791 60 G HN 0.860 nan 8.290 nan 0.000 0.606 61 K N 0.495 120.883 120.400 -0.020 0.000 2.074 61 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 61 K C 2.507 179.086 176.600 -0.036 0.000 1.048 61 K CA 1.845 58.117 56.287 -0.025 0.000 0.926 61 K CB -0.185 32.300 32.500 -0.025 0.000 0.713 61 K HN 0.563 nan 8.250 nan 0.000 0.444 62 E N 0.127 120.302 120.200 -0.041 0.000 2.006 62 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 62 E C 2.150 178.707 176.600 -0.072 0.000 0.993 62 E CA 1.390 57.755 56.400 -0.059 0.000 0.808 62 E CB -0.180 29.484 29.700 -0.059 0.000 0.764 62 E HN 0.270 nan 8.360 nan 0.000 0.449 63 Q N 1.513 121.273 119.800 -0.067 0.000 2.118 63 Q HA -0.271 4.069 4.340 -0.000 0.000 0.211 63 Q C 2.053 178.013 176.000 -0.067 0.000 0.998 63 Q CA 2.050 57.807 55.803 -0.077 0.000 0.872 63 Q CB -0.189 28.524 28.738 -0.041 0.000 0.925 63 Q HN 0.097 nan 8.270 nan 0.000 0.414 64 R N -0.510 119.963 120.500 -0.045 0.000 2.105 64 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 64 R C 2.127 178.404 176.300 -0.039 0.000 1.135 64 R CA 1.681 57.760 56.100 -0.035 0.000 0.967 64 R CB -0.241 30.044 30.300 -0.026 0.000 0.861 64 R HN 0.463 nan 8.270 nan 0.000 0.442 65 I N 0.354 120.897 120.570 -0.045 0.000 2.406 65 I HA -0.217 3.953 4.170 -0.000 0.000 0.249 65 I C 2.222 178.309 176.117 -0.050 0.000 1.122 65 I CA 0.226 61.503 61.300 -0.039 0.000 1.431 65 I CB -0.206 37.773 38.000 -0.035 0.000 1.087 65 I HN 0.200 nan 8.210 nan 0.000 0.424 66 L N 1.788 122.956 121.223 -0.091 0.000 1.955 66 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 66 L C 2.703 179.520 176.870 -0.089 0.000 1.072 66 L CA 2.404 57.161 54.840 -0.139 0.000 0.755 66 L CB -0.863 41.028 42.059 -0.281 0.000 0.888 66 L HN 0.200 nan 8.230 nan 0.000 0.432 67 A N -0.473 122.300 122.820 -0.078 0.000 1.915 67 A HA -0.378 3.942 4.320 -0.000 0.000 0.220 67 A C 2.372 179.934 177.584 -0.036 0.000 1.198 67 A CA 2.622 54.631 52.037 -0.047 0.000 0.647 67 A CB -0.892 18.087 19.000 -0.034 0.000 0.825 67 A HN 0.554 nan 8.150 nan 0.000 0.456 68 K N -0.800 119.581 120.400 -0.033 0.000 2.097 68 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 68 K C 1.974 178.559 176.600 -0.025 0.000 1.049 68 K CA 2.303 58.574 56.287 -0.028 0.000 0.933 68 K CB -0.821 31.664 32.500 -0.025 0.000 0.717 68 K HN 0.435 nan 8.250 nan 0.000 0.442 69 T N 0.973 115.523 114.554 -0.007 0.000 2.732 69 T HA 0.002 4.352 4.350 -0.000 0.000 0.261 69 T C 1.800 176.515 174.700 0.025 0.000 1.040 69 T CA 1.500 63.622 62.100 0.037 0.000 1.145 69 T CB -0.244 68.668 68.868 0.074 0.000 0.866 69 T HN 0.144 nan 8.240 nan 0.000 0.427 70 I N 1.098 121.666 120.570 -0.003 0.000 2.113 70 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 70 I C 2.540 178.614 176.117 -0.072 0.000 1.057 70 I CA 1.666 62.951 61.300 -0.025 0.000 1.314 70 I CB -0.397 37.583 38.000 -0.032 0.000 1.022 70 I HN 0.258 nan 8.210 nan 0.000 0.408 71 K N 0.411 120.768 120.400 -0.072 0.000 2.113 71 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 71 K C 2.197 178.743 176.600 -0.090 0.000 1.047 71 K CA 1.478 57.710 56.287 -0.092 0.000 0.928 71 K CB -0.222 32.252 32.500 -0.042 0.000 0.716 71 K HN 0.384 nan 8.250 nan 0.000 0.446 72 R N 0.330 120.787 120.500 -0.072 0.000 2.075 72 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 72 R C 2.395 178.667 176.300 -0.047 0.000 1.126 72 R CA 1.172 57.209 56.100 -0.104 0.000 0.963 72 R CB -0.359 29.810 30.300 -0.218 0.000 0.858 72 R HN 0.164 nan 8.270 nan 0.000 0.435 73 A N 1.347 124.173 122.820 0.009 0.000 2.015 73 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 73 A C 2.056 179.606 177.584 -0.057 0.000 1.163 73 A CA 1.019 53.080 52.037 0.041 0.000 0.646 73 A CB -0.272 18.757 19.000 0.048 0.000 0.806 73 A HN 0.200 nan 8.150 nan 0.000 0.448 74 R N -0.471 119.917 120.500 -0.186 0.000 2.066 74 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 74 R C 1.966 178.181 176.300 -0.143 0.000 1.131 74 R CA 1.556 57.412 56.100 -0.407 0.000 0.955 74 R CB -0.480 29.208 30.300 -1.020 0.000 0.851 74 R HN 0.543 nan 8.270 nan 0.000 0.432 75 I N 1.068 121.631 120.570 -0.012 0.000 2.208 75 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 75 I C 2.287 178.460 176.117 0.092 0.000 1.097 75 I CA 1.340 62.717 61.300 0.128 0.000 1.363 75 I CB -0.292 37.754 38.000 0.078 0.000 1.051 75 I HN 0.199 nan 8.210 nan 0.000 0.413 76 L N 0.131 121.386 121.223 0.053 0.000 2.083 76 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 76 L C 1.744 178.654 176.870 0.067 0.000 1.083 76 L CA 1.496 56.376 54.840 0.066 0.000 0.752 76 L CB -0.514 41.600 42.059 0.091 0.000 0.899 76 L HN 0.591 nan 8.230 nan 0.000 0.433 77 G N -1.645 107.191 108.800 0.059 0.000 2.183 77 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.168 77 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.168 77 G C 0.698 175.619 174.900 0.036 0.000 1.008 77 G CA 0.067 45.205 45.100 0.064 0.000 0.677 77 G HN 0.216 nan 8.290 nan 0.000 0.498 78 L N -0.395 120.840 121.223 0.020 0.000 2.270 78 L HA 0.435 4.775 4.340 -0.000 0.000 0.210 78 L C 1.262 178.125 176.870 -0.012 0.000 1.104 78 L CA 0.777 55.623 54.840 0.010 0.000 0.804 78 L CB -0.064 42.008 42.059 0.021 0.000 0.937 78 L HN 0.192 nan 8.230 nan 0.000 0.450 79 L N -0.422 120.772 121.223 -0.048 0.000 2.333 79 L HA 0.502 4.842 4.340 -0.000 0.000 0.263 79 L C -2.404 174.394 176.870 -0.119 0.000 1.014 79 L CA -1.871 52.923 54.840 -0.078 0.000 0.820 79 L CB 2.465 44.463 42.059 -0.101 0.000 1.352 79 L HN -0.248 nan 8.230 nan 0.000 0.421 80 P HA 0.259 nan 4.420 nan 0.000 0.281 80 P C -0.263 176.982 177.300 -0.091 0.000 1.264 80 P CA -0.301 62.790 63.100 -0.015 0.000 0.824 80 P CB 1.164 32.885 31.700 0.034 0.000 1.092 81 F N -0.945 119.014 119.950 0.015 0.000 2.582 81 F HA 0.189 4.716 4.527 -0.000 0.000 0.290 81 F C 1.509 177.316 175.800 0.013 0.000 1.115 81 F CA 0.716 58.725 58.000 0.014 0.000 1.445 81 F CB 0.340 39.346 39.000 0.011 0.000 1.126 81 F HN 0.274 nan 8.300 nan 0.000 0.574 82 T N -0.338 114.339 114.554 0.205 0.000 2.942 82 T HA 0.382 4.732 4.350 -0.000 0.000 0.327 82 T C -1.369 173.378 174.700 0.079 0.000 1.360 82 T CA -0.670 61.499 62.100 0.115 0.000 1.055 82 T CB 1.457 70.385 68.868 0.099 0.000 1.261 82 T HN -0.163 nan 8.240 nan 0.000 0.485 83 E N 1.996 122.227 120.200 0.053 0.000 2.320 83 E HA 0.472 4.822 4.350 -0.000 0.000 0.264 83 E C -0.793 175.825 176.600 0.029 0.000 0.923 83 E CA -0.937 55.485 56.400 0.037 0.000 0.796 83 E CB 1.946 31.662 29.700 0.027 0.000 1.262 83 E HN 0.546 nan 8.360 nan 0.000 0.428 84 K N 1.091 121.505 120.400 0.022 0.000 2.227 84 K HA 0.264 4.584 4.320 -0.000 0.000 0.280 84 K C -0.123 176.485 176.600 0.013 0.000 1.041 84 K CA -0.776 55.521 56.287 0.017 0.000 0.905 84 K CB 0.896 33.404 32.500 0.014 0.000 1.068 84 K HN 0.174 nan 8.250 nan 0.000 0.470 85 L N 4.487 125.717 121.223 0.012 0.000 2.500 85 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 85 L C -0.886 175.988 176.870 0.007 0.000 1.149 85 L CA 0.196 55.041 54.840 0.009 0.000 0.897 85 L CB 0.570 42.635 42.059 0.009 0.000 1.178 85 L HN 0.275 nan 8.230 nan 0.000 0.473 86 V N 7.194 127.111 119.914 0.005 0.000 2.350 86 V HA 0.771 4.891 4.120 -0.000 0.000 0.276 86 V C 0.380 176.476 176.094 0.002 0.000 1.028 86 V CA -0.504 61.798 62.300 0.003 0.000 0.860 86 V CB 0.740 32.564 31.823 0.002 0.000 0.990 86 V HN 0.942 nan 8.190 nan 0.000 0.453 87 R N 3.047 123.549 120.500 0.002 0.000 3.883 87 R HA 0.153 4.493 4.340 -0.000 0.000 0.232 87 R C -0.748 175.554 176.300 0.002 0.000 0.786 87 R CA -0.260 55.841 56.100 0.002 0.000 0.708 87 R CB -0.191 30.110 30.300 0.001 0.000 1.599 87 R HN 0.794 nan 8.270 nan 0.000 0.432 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543