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 2gj2_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFQTDADFL LVGDDTSRYE EVMKTFDTVE AVRKSDLDDR VYMVCLKQGS DATA SEQUENCE TFVLNGGIEE LRLLTGDSTL EIQPMIVPT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.034 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 T N 1.067 115.638 114.554 0.027 0.000 2.799 3 T HA 0.579 4.929 4.350 0.000 0.000 0.286 3 T C -0.671 174.061 174.700 0.054 0.000 0.973 3 T CA 0.002 62.117 62.100 0.025 0.000 1.035 3 T CB 0.627 69.484 68.868 -0.017 0.000 0.932 3 T HN 0.550 nan 8.240 nan 0.000 0.469 4 F N 3.234 123.141 119.950 -0.072 0.000 2.443 4 F HA 0.573 5.100 4.527 -0.001 0.000 0.335 4 F C -0.165 175.579 175.800 -0.093 0.000 1.104 4 F CA -0.590 57.364 58.000 -0.076 0.000 1.013 4 F CB 1.074 40.028 39.000 -0.076 0.000 1.136 4 F HN 0.428 nan 8.300 nan 0.000 0.470 5 Q N 3.796 122.935 119.800 -1.102 0.000 2.309 5 Q HA 0.370 4.710 4.340 0.000 0.000 0.273 5 Q C -1.457 174.027 176.000 -0.860 0.000 1.040 5 Q CA -0.970 54.352 55.803 -0.802 0.000 0.834 5 Q CB 2.562 31.081 28.738 -0.366 0.000 1.345 5 Q HN 0.747 nan 8.270 nan 0.000 0.414 6 T N 0.208 114.456 114.554 -0.511 0.000 2.952 6 T HA 0.242 4.593 4.350 0.000 0.000 0.305 6 T C -0.690 173.994 174.700 -0.027 0.000 1.064 6 T CA -0.434 61.516 62.100 -0.250 0.000 1.008 6 T CB 1.132 69.896 68.868 -0.174 0.000 1.078 6 T HN 0.511 nan 8.240 nan 0.000 0.459 7 D N 2.164 122.562 120.400 -0.003 0.000 2.367 7 D HA 0.287 4.927 4.640 0.000 0.000 0.207 7 D C 0.758 177.106 176.300 0.080 0.000 1.034 7 D CA 0.177 54.202 54.000 0.041 0.000 0.861 7 D CB 0.836 41.643 40.800 0.012 0.000 0.943 7 D HN 0.656 nan 8.370 nan 0.000 0.515 8 A N 0.608 123.488 122.820 0.099 0.000 2.288 8 A HA 0.372 4.692 4.320 0.000 0.000 0.328 8 A C -0.078 177.626 177.584 0.199 0.000 1.123 8 A CA -0.648 51.458 52.037 0.114 0.000 0.861 8 A CB 1.175 20.226 19.000 0.085 0.000 1.272 8 A HN -0.186 nan 8.150 nan 0.000 0.490 9 D N -0.270 120.195 120.400 0.108 0.000 2.364 9 D HA 0.442 5.082 4.640 0.000 0.000 0.236 9 D C -0.396 176.000 176.300 0.161 0.000 1.221 9 D CA 1.163 55.177 54.000 0.023 0.000 0.891 9 D CB 0.142 40.909 40.800 -0.054 0.000 1.190 9 D HN 0.411 nan 8.370 nan 0.000 0.449 10 F N -2.255 117.661 119.950 -0.057 0.000 2.645 10 F HA 0.536 5.065 4.527 0.002 0.000 0.310 10 F C -1.297 174.475 175.800 -0.047 0.000 1.102 10 F CA -1.343 56.631 58.000 -0.044 0.000 0.952 10 F CB 0.868 39.841 39.000 -0.044 0.000 1.326 10 F HN 0.010 nan 8.300 nan 0.000 0.456 11 L N 2.787 124.122 121.223 0.186 0.000 2.325 11 L HA 0.580 4.920 4.340 0.000 0.000 0.279 11 L C -0.726 176.241 176.870 0.161 0.000 1.054 11 L CA -0.890 54.017 54.840 0.112 0.000 0.804 11 L CB 1.763 43.875 42.059 0.088 0.000 1.200 11 L HN 0.588 nan 8.230 nan 0.000 0.436 12 L N 3.547 124.865 121.223 0.158 0.000 2.333 12 L HA 0.633 4.974 4.340 0.000 0.000 0.280 12 L C -0.953 176.078 176.870 0.267 0.000 1.004 12 L CA -0.710 54.224 54.840 0.158 0.000 0.820 12 L CB 2.133 44.247 42.059 0.092 0.000 1.247 12 L HN 0.284 nan 8.230 nan 0.000 0.416 13 V N 2.187 122.232 119.914 0.219 0.000 2.623 13 V HA 0.905 5.025 4.120 0.000 0.000 0.304 13 V C 0.112 176.341 176.094 0.225 0.000 1.054 13 V CA -0.405 62.023 62.300 0.214 0.000 0.882 13 V CB 1.688 33.580 31.823 0.115 0.000 1.002 13 V HN 0.939 nan 8.190 nan 0.000 0.424 14 G N 2.202 111.136 108.800 0.224 0.000 2.600 14 G HA2 0.482 4.443 3.960 0.000 0.000 0.293 14 G HA3 0.482 4.443 3.960 0.000 0.000 0.293 14 G C -0.648 174.288 174.900 0.060 0.000 1.408 14 G CA -0.120 45.090 45.100 0.184 0.000 0.782 14 G HN 0.542 nan 8.290 nan 0.000 0.482 15 D N -1.475 118.950 120.400 0.042 0.000 2.360 15 D HA 0.170 4.810 4.640 0.000 0.000 0.210 15 D C -0.285 175.997 176.300 -0.030 0.000 1.047 15 D CA 0.248 54.250 54.000 0.003 0.000 0.854 15 D CB 0.509 41.318 40.800 0.015 0.000 0.936 15 D HN 0.240 nan 8.370 nan 0.000 0.514 16 D N -0.555 119.814 120.400 -0.051 0.000 2.364 16 D HA 0.092 4.732 4.640 0.000 0.000 0.251 16 D C -0.088 176.066 176.300 -0.243 0.000 1.282 16 D CA -0.283 53.669 54.000 -0.080 0.000 0.927 16 D CB 0.601 41.398 40.800 -0.004 0.000 1.267 16 D HN -0.072 nan 8.370 nan 0.000 0.531 17 T N -0.698 113.584 114.554 -0.453 0.000 3.273 17 T HA 0.162 4.512 4.350 0.000 0.000 0.254 17 T C 1.293 175.706 174.700 -0.478 0.000 1.002 17 T CA -0.189 61.300 62.100 -1.018 0.000 0.913 17 T CB 0.117 68.526 68.868 -0.764 0.000 1.056 17 T HN 0.047 nan 8.240 nan 0.000 0.576 18 S N 1.788 117.367 115.700 -0.201 0.000 2.368 18 S HA 0.026 4.497 4.470 0.000 0.000 0.224 18 S C 1.830 176.417 174.600 -0.023 0.000 1.029 18 S CA 0.728 58.886 58.200 -0.070 0.000 0.988 18 S CB -0.185 63.000 63.200 -0.026 0.000 0.838 18 S HN 0.584 nan 8.310 nan 0.000 0.462 19 R N -0.585 119.935 120.500 0.033 0.000 2.468 19 R HA 0.160 4.501 4.340 0.000 0.000 0.280 19 R C 0.776 177.145 176.300 0.116 0.000 0.963 19 R CA -0.080 56.061 56.100 0.069 0.000 1.083 19 R CB -0.060 30.284 30.300 0.073 0.000 1.200 19 R HN 0.273 nan 8.270 nan 0.000 0.541 20 Y N 1.243 121.414 120.300 -0.215 0.000 2.145 20 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 20 Y C 2.224 177.966 175.900 -0.264 0.000 1.145 20 Y CA 1.733 59.638 58.100 -0.326 0.000 1.148 20 Y CB -0.453 37.564 38.460 -0.739 0.000 0.981 20 Y HN 0.285 nan 8.280 nan 0.000 0.507 21 E N 0.657 120.808 120.200 -0.081 0.000 2.023 21 E HA -0.285 4.065 4.350 0.000 0.000 0.196 21 E C 2.055 178.687 176.600 0.052 0.000 1.003 21 E CA 1.822 58.233 56.400 0.019 0.000 0.809 21 E CB -0.164 29.593 29.700 0.094 0.000 0.755 21 E HN 0.694 nan 8.360 nan 0.000 0.449 22 E N 0.471 120.702 120.200 0.051 0.000 2.150 22 E HA -0.163 4.187 4.350 0.000 0.000 0.193 22 E C 2.174 178.816 176.600 0.070 0.000 0.985 22 E CA 1.568 58.002 56.400 0.056 0.000 0.814 22 E CB -0.363 29.363 29.700 0.042 0.000 0.752 22 E HN 0.335 nan 8.360 nan 0.000 0.466 23 V N -1.166 118.797 119.914 0.083 0.000 2.453 23 V HA -0.153 3.967 4.120 0.000 0.000 0.247 23 V C 2.258 178.505 176.094 0.254 0.000 1.048 23 V CA 1.235 63.610 62.300 0.125 0.000 1.049 23 V CB -0.432 31.464 31.823 0.122 0.000 0.672 23 V HN 0.159 nan 8.190 nan 0.000 0.457 24 M N 0.532 120.257 119.600 0.209 0.000 2.254 24 M HA 0.012 4.492 4.480 0.000 0.000 0.265 24 M C 1.998 178.490 176.300 0.320 0.000 1.066 24 M CA 1.448 56.920 55.300 0.288 0.000 1.123 24 M CB -1.177 31.459 32.600 0.060 0.000 1.388 24 M HN 0.350 nan 8.290 nan 0.000 0.425 25 K N 0.179 120.688 120.400 0.182 0.000 2.589 25 K HA -0.028 4.292 4.320 0.000 0.000 0.192 25 K C 1.502 178.176 176.600 0.124 0.000 1.029 25 K CA 0.952 57.323 56.287 0.141 0.000 1.031 25 K CB -0.253 32.298 32.500 0.086 0.000 0.821 25 K HN 0.465 nan 8.250 nan 0.000 0.502 26 T N -2.411 112.215 114.554 0.121 0.000 3.069 26 T HA 0.168 4.518 4.350 0.000 0.000 0.252 26 T C 0.238 174.885 174.700 -0.088 0.000 1.053 26 T CA -0.408 61.674 62.100 -0.030 0.000 0.964 26 T CB -0.078 68.703 68.868 -0.145 0.000 1.005 26 T HN -0.156 nan 8.240 nan 0.000 0.532 27 F N 2.169 122.189 119.950 0.116 0.000 2.394 27 F HA 0.431 4.958 4.527 -0.000 0.000 0.340 27 F C 0.835 176.707 175.800 0.120 0.000 1.105 27 F CA -1.213 56.876 58.000 0.148 0.000 1.124 27 F CB 1.189 40.372 39.000 0.305 0.000 1.145 27 F HN -0.035 nan 8.300 nan 0.000 0.505 28 D N -0.198 120.351 120.400 0.248 0.000 2.363 28 D HA -0.055 4.585 4.640 0.000 0.000 0.226 28 D C 1.795 178.204 176.300 0.182 0.000 1.020 28 D CA 0.838 54.936 54.000 0.163 0.000 0.892 28 D CB -0.080 40.780 40.800 0.099 0.000 0.900 28 D HN 0.556 nan 8.370 nan 0.000 0.531 29 T N -3.006 111.709 114.554 0.268 0.000 3.040 29 T HA 0.158 4.508 4.350 0.000 0.000 0.250 29 T C 0.771 175.596 174.700 0.208 0.000 1.058 29 T CA -0.265 61.976 62.100 0.235 0.000 0.988 29 T CB 0.194 69.238 68.868 0.295 0.000 0.993 29 T HN -0.191 nan 8.240 nan 0.000 0.519 30 V N 2.632 122.674 119.914 0.213 0.000 2.432 30 V HA 0.257 4.377 4.120 0.000 0.000 0.271 30 V C 1.469 177.606 176.094 0.071 0.000 1.046 30 V CA -0.371 61.995 62.300 0.110 0.000 0.945 30 V CB 1.276 33.169 31.823 0.117 0.000 0.992 30 V HN 0.427 nan 8.190 nan 0.000 0.471 31 E N 3.885 124.102 120.200 0.028 0.000 2.060 31 E HA 0.222 4.573 4.350 0.000 0.000 0.189 31 E C 0.633 177.240 176.600 0.011 0.000 0.974 31 E CA 1.051 57.465 56.400 0.022 0.000 0.808 31 E CB 0.453 30.158 29.700 0.009 0.000 0.768 31 E HN 0.835 nan 8.360 nan 0.000 0.453 32 A N -0.139 122.672 122.820 -0.015 0.000 2.612 32 A HA 0.562 4.882 4.320 0.000 0.000 0.293 32 A C -1.578 175.982 177.584 -0.041 0.000 1.075 32 A CA -0.638 51.390 52.037 -0.014 0.000 0.680 32 A CB 2.146 21.138 19.000 -0.013 0.000 1.279 32 A HN 0.003 nan 8.150 nan 0.000 0.411 33 V N 1.436 121.348 119.914 -0.003 0.000 2.525 33 V HA 0.592 4.712 4.120 0.000 0.000 0.299 33 V C -0.273 175.863 176.094 0.070 0.000 1.034 33 V CA -0.431 61.883 62.300 0.023 0.000 0.863 33 V CB 1.618 33.480 31.823 0.066 0.000 0.999 33 V HN 0.910 nan 8.190 nan 0.000 0.423 34 R N 2.698 123.228 120.500 0.051 0.000 2.740 34 R HA 0.566 4.906 4.340 0.000 0.000 0.282 34 R C -0.690 175.546 176.300 -0.107 0.000 0.969 34 R CA -0.929 55.167 56.100 -0.007 0.000 0.918 34 R CB 2.619 32.892 30.300 -0.045 0.000 1.175 34 R HN 0.564 nan 8.270 nan 0.000 0.464 35 K N 1.629 121.856 120.400 -0.289 0.000 2.262 35 K HA 0.148 4.468 4.320 0.000 0.000 0.282 35 K C -0.201 176.154 176.600 -0.409 0.000 1.066 35 K CA -0.092 55.749 56.287 -0.743 0.000 0.901 35 K CB 1.310 33.388 32.500 -0.702 0.000 1.089 35 K HN 0.505 nan 8.250 nan 0.000 0.476 36 S N 2.921 118.404 115.700 -0.363 0.000 2.563 36 S HA -0.043 4.428 4.470 0.000 0.000 0.284 36 S C 0.063 174.561 174.600 -0.170 0.000 1.331 36 S CA -0.040 58.045 58.200 -0.191 0.000 1.047 36 S CB 0.328 63.453 63.200 -0.125 0.000 0.859 36 S HN 0.675 nan 8.310 nan 0.000 0.514 37 D N 3.395 123.729 120.400 -0.112 0.000 2.402 37 D HA 0.123 4.763 4.640 0.000 0.000 0.216 37 D C 1.018 177.280 176.300 -0.064 0.000 1.128 37 D CA -0.337 53.610 54.000 -0.088 0.000 0.833 37 D CB 0.122 40.880 40.800 -0.071 0.000 0.971 37 D HN 0.344 nan 8.370 nan 0.000 0.503 38 L N 0.325 121.511 121.223 -0.061 0.000 2.162 38 L HA 0.262 4.602 4.340 0.000 0.000 0.205 38 L C -0.179 176.668 176.870 -0.039 0.000 1.086 38 L CA 1.386 56.201 54.840 -0.041 0.000 0.778 38 L CB 0.128 42.167 42.059 -0.034 0.000 0.928 38 L HN 0.050 nan 8.230 nan 0.000 0.446 39 D N -2.634 117.735 120.400 -0.051 0.000 2.720 39 D HA 0.025 4.665 4.640 0.000 0.000 0.239 39 D C -0.691 175.569 176.300 -0.066 0.000 1.218 39 D CA -0.221 53.753 54.000 -0.043 0.000 0.748 39 D CB 1.310 42.097 40.800 -0.023 0.000 1.387 39 D HN -0.181 nan 8.370 nan 0.000 0.438 40 D N 0.623 120.988 120.400 -0.059 0.000 2.347 40 D HA 0.046 4.686 4.640 0.000 0.000 0.215 40 D C 1.516 177.796 176.300 -0.034 0.000 0.976 40 D CA 0.622 54.578 54.000 -0.073 0.000 0.884 40 D CB 0.308 41.077 40.800 -0.053 0.000 0.915 40 D HN 0.158 nan 8.370 nan 0.000 0.526 41 R N -0.490 120.005 120.500 -0.008 0.000 2.307 41 R HA 0.116 4.456 4.340 0.000 0.000 0.199 41 R C -0.040 176.322 176.300 0.103 0.000 1.000 41 R CA 0.241 56.356 56.100 0.025 0.000 1.023 41 R CB 0.423 30.738 30.300 0.026 0.000 0.908 41 R HN -0.010 nan 8.270 nan 0.000 0.473 42 V N 0.749 120.701 119.914 0.065 0.000 2.435 42 V HA 0.336 4.456 4.120 0.000 0.000 0.290 42 V C -0.865 175.258 176.094 0.047 0.000 1.030 42 V CA -0.890 61.472 62.300 0.103 0.000 0.881 42 V CB 1.172 33.012 31.823 0.027 0.000 0.983 42 V HN -0.007 nan 8.190 nan 0.000 0.445 43 Y N 2.425 122.765 120.300 0.066 0.000 2.536 43 Y HA 0.806 5.356 4.550 0.001 0.000 0.347 43 Y C 0.456 176.346 175.900 -0.017 0.000 1.000 43 Y CA -0.650 57.475 58.100 0.042 0.000 1.051 43 Y CB 2.329 40.861 38.460 0.121 0.000 1.259 43 Y HN 0.654 nan 8.280 nan 0.000 0.468 44 M N 1.931 121.569 119.600 0.064 0.000 2.364 44 M HA 0.791 5.271 4.480 0.000 0.000 0.334 44 M C -1.611 174.606 176.300 -0.138 0.000 1.107 44 M CA -0.846 54.423 55.300 -0.052 0.000 0.988 44 M CB 0.844 33.406 32.600 -0.062 0.000 1.673 44 M HN 0.413 nan 8.290 nan 0.000 0.441 45 V N 2.635 122.325 119.914 -0.374 0.000 2.444 45 V HA 0.510 4.630 4.120 0.000 0.000 0.294 45 V C -0.150 175.620 176.094 -0.540 0.000 1.022 45 V CA -1.201 60.752 62.300 -0.578 0.000 0.850 45 V CB 1.079 32.162 31.823 -1.233 0.000 0.992 45 V HN 1.185 nan 8.190 nan 0.000 0.426 46 C N 7.172 126.294 119.300 -0.297 0.000 2.307 46 C HA 0.623 5.083 4.460 0.000 0.000 0.340 46 C C 0.052 174.967 174.990 -0.125 0.000 1.275 46 C CA -0.534 58.380 59.018 -0.174 0.000 1.811 46 C CB -0.725 26.961 27.740 -0.089 0.000 2.372 46 C HN 0.873 nan 8.230 nan 0.000 0.531 47 L N 6.429 127.616 121.223 -0.061 0.000 2.334 47 L HA 0.364 4.704 4.340 0.000 0.000 0.277 47 L C 0.566 177.459 176.870 0.040 0.000 1.075 47 L CA -0.283 54.575 54.840 0.031 0.000 0.804 47 L CB 0.939 43.065 42.059 0.110 0.000 1.174 47 L HN 0.723 nan 8.230 nan 0.000 0.438 48 K N 2.491 122.927 120.400 0.059 0.000 2.469 48 K HA -0.021 4.299 4.320 0.000 0.000 0.274 48 K C -0.009 176.619 176.600 0.047 0.000 0.983 48 K CA -0.007 56.309 56.287 0.049 0.000 0.974 48 K CB 0.396 32.931 32.500 0.060 0.000 0.913 48 K HN 0.504 nan 8.250 nan 0.000 0.493 49 Q N 0.504 120.325 119.800 0.034 0.000 2.304 49 Q HA -0.049 4.291 4.340 0.000 0.000 0.301 49 Q C 0.766 176.786 176.000 0.034 0.000 1.063 49 Q CA 1.247 57.068 55.803 0.030 0.000 0.947 49 Q CB 0.210 28.961 28.738 0.022 0.000 1.201 49 Q HN 0.839 nan 8.270 nan 0.000 0.389 50 G N 2.601 111.421 108.800 0.032 0.000 2.184 50 G HA2 -0.271 3.690 3.960 0.000 0.000 0.264 50 G HA3 -0.271 3.690 3.960 0.000 0.000 0.264 50 G C -0.094 174.829 174.900 0.038 0.000 0.975 50 G CA 0.341 45.460 45.100 0.030 0.000 0.642 50 G HN 0.612 nan 8.290 nan 0.000 0.536 51 S N -0.319 115.413 115.700 0.054 0.000 2.654 51 S HA 0.729 5.200 4.470 0.000 0.000 0.283 51 S C 0.091 174.741 174.600 0.084 0.000 1.180 51 S CA -0.052 58.191 58.200 0.072 0.000 1.021 51 S CB 1.893 65.151 63.200 0.097 0.000 1.018 51 S HN 0.331 nan 8.310 nan 0.000 0.532 52 T N 2.394 116.996 114.554 0.081 0.000 2.812 52 T HA 0.417 4.768 4.350 0.000 0.000 0.282 52 T C -1.065 173.703 174.700 0.112 0.000 0.990 52 T CA -0.337 61.806 62.100 0.071 0.000 0.960 52 T CB 0.280 69.152 68.868 0.007 0.000 0.948 52 T HN 0.430 nan 8.240 nan 0.000 0.438 53 F N 6.088 126.041 119.950 0.004 0.000 2.424 53 F HA 0.577 5.104 4.527 0.000 0.000 0.356 53 F C -0.182 175.575 175.800 -0.072 0.000 1.110 53 F CA -0.735 57.269 58.000 0.005 0.000 1.161 53 F CB 0.526 39.573 39.000 0.079 0.000 1.115 53 F HN 0.307 nan 8.300 nan 0.000 0.507 54 V N 5.941 125.422 119.914 -0.722 0.000 2.531 54 V HA 0.589 4.710 4.120 0.000 0.000 0.301 54 V C -1.125 174.667 176.094 -0.504 0.000 1.034 54 V CA -0.943 61.066 62.300 -0.486 0.000 0.865 54 V CB 1.524 33.212 31.823 -0.225 0.000 0.995 54 V HN 0.733 nan 8.190 nan 0.000 0.424 55 L N 4.202 125.265 121.223 -0.268 0.000 2.318 55 L HA 0.508 4.848 4.340 0.000 0.000 0.277 55 L C 0.971 177.836 176.870 -0.009 0.000 1.008 55 L CA -0.330 54.457 54.840 -0.088 0.000 0.846 55 L CB 1.357 43.435 42.059 0.032 0.000 1.220 55 L HN 0.711 nan 8.230 nan 0.000 0.423 56 N N 2.084 120.777 118.700 -0.013 0.000 2.205 56 N HA -0.136 4.604 4.740 0.000 0.000 0.186 56 N C 1.812 177.330 175.510 0.013 0.000 1.015 56 N CA 1.410 54.457 53.050 -0.005 0.000 0.862 56 N CB 0.105 38.587 38.487 -0.008 0.000 0.986 56 N HN 0.780 nan 8.380 nan 0.000 0.429 57 G N -0.923 107.890 108.800 0.022 0.000 2.813 57 G HA2 0.392 4.352 3.960 0.000 0.000 0.209 57 G HA3 0.392 4.352 3.960 0.000 0.000 0.209 57 G C 0.646 175.562 174.900 0.027 0.000 1.150 57 G CA 0.344 45.457 45.100 0.022 0.000 0.785 57 G HN 0.573 nan 8.290 nan 0.000 0.535 58 G N -0.194 108.636 108.800 0.049 0.000 2.660 58 G HA2 -0.225 3.735 3.960 0.000 0.000 0.247 58 G HA3 -0.225 3.735 3.960 0.000 0.000 0.247 58 G C 0.815 175.704 174.900 -0.017 0.000 1.328 58 G CA -0.278 44.859 45.100 0.061 0.000 0.884 58 G HN 0.345 nan 8.290 nan 0.000 0.531 59 I N 0.589 121.096 120.570 -0.104 0.000 2.567 59 I HA -0.115 4.055 4.170 0.000 0.000 0.257 59 I C 2.484 178.539 176.117 -0.103 0.000 1.184 59 I CA 1.879 63.058 61.300 -0.202 0.000 1.451 59 I CB -0.431 37.413 38.000 -0.260 0.000 1.089 59 I HN 0.559 nan 8.210 nan 0.000 0.441 60 E N 1.007 121.176 120.200 -0.052 0.000 2.106 60 E HA -0.238 4.112 4.350 0.000 0.000 0.192 60 E C 2.000 178.593 176.600 -0.012 0.000 0.984 60 E CA 0.975 57.359 56.400 -0.027 0.000 0.806 60 E CB -0.211 29.482 29.700 -0.012 0.000 0.750 60 E HN 0.467 nan 8.360 nan 0.000 0.458 61 E N -0.012 120.188 120.200 0.000 0.000 2.118 61 E HA -0.203 4.148 4.350 0.000 0.000 0.195 61 E C 1.752 178.375 176.600 0.039 0.000 0.992 61 E CA 0.753 57.169 56.400 0.026 0.000 0.804 61 E CB -0.014 29.712 29.700 0.043 0.000 0.741 61 E HN 0.148 nan 8.360 nan 0.000 0.458 62 L N 0.877 122.110 121.223 0.017 0.000 2.179 62 L HA -0.008 4.332 4.340 0.000 0.000 0.208 62 L C 2.101 178.952 176.870 -0.032 0.000 1.096 62 L CA 1.390 56.239 54.840 0.015 0.000 0.779 62 L CB -0.195 41.837 42.059 -0.046 0.000 0.922 62 L HN -0.019 nan 8.230 nan 0.000 0.443 63 R N -1.152 119.323 120.500 -0.041 0.000 2.092 63 R HA -0.087 4.253 4.340 0.000 0.000 0.231 63 R C 2.139 178.442 176.300 0.004 0.000 1.119 63 R CA 1.467 57.552 56.100 -0.026 0.000 0.970 63 R CB -0.344 29.943 30.300 -0.022 0.000 0.864 63 R HN 0.339 nan 8.270 nan 0.000 0.440 64 L N 0.288 121.517 121.223 0.010 0.000 1.973 64 L HA -0.173 4.168 4.340 0.000 0.000 0.208 64 L C 2.320 179.206 176.870 0.027 0.000 1.073 64 L CA 1.251 56.102 54.840 0.018 0.000 0.746 64 L CB -0.603 41.466 42.059 0.017 0.000 0.891 64 L HN 0.158 nan 8.230 nan 0.000 0.433 65 L N -0.577 120.668 121.223 0.036 0.000 2.089 65 L HA -0.295 4.045 4.340 0.000 0.000 0.213 65 L C 2.645 179.543 176.870 0.047 0.000 1.079 65 L CA 1.907 56.776 54.840 0.048 0.000 0.758 65 L CB -0.692 41.420 42.059 0.088 0.000 0.891 65 L HN 0.383 nan 8.230 nan 0.000 0.433 66 T N -1.465 113.110 114.554 0.036 0.000 3.054 66 T HA 0.116 4.466 4.350 0.000 0.000 0.259 66 T C 1.190 175.941 174.700 0.084 0.000 1.092 66 T CA 0.786 62.921 62.100 0.058 0.000 1.121 66 T CB -0.042 68.828 68.868 0.002 0.000 0.912 66 T HN 0.611 nan 8.240 nan 0.000 0.489 67 G N 1.845 110.680 108.800 0.058 0.000 2.212 67 G HA2 -0.171 3.790 3.960 0.000 0.000 0.255 67 G HA3 -0.171 3.790 3.960 0.000 0.000 0.255 67 G C -0.325 174.617 174.900 0.069 0.000 1.062 67 G CA 0.291 45.422 45.100 0.053 0.000 0.815 67 G HN 0.631 nan 8.290 nan 0.000 0.497 68 D N -0.203 120.244 120.400 0.079 0.000 2.386 68 D HA 0.455 5.095 4.640 0.000 0.000 0.247 68 D C 1.341 177.677 176.300 0.060 0.000 1.336 68 D CA 0.186 54.244 54.000 0.097 0.000 0.976 68 D CB 0.694 41.622 40.800 0.214 0.000 1.257 68 D HN 0.259 nan 8.370 nan 0.000 0.570 69 S N 1.189 116.914 115.700 0.040 0.000 2.555 69 S HA -0.107 4.363 4.470 0.000 0.000 0.230 69 S C 1.512 176.126 174.600 0.022 0.000 0.978 69 S CA 1.166 59.379 58.200 0.023 0.000 0.934 69 S CB -0.307 62.904 63.200 0.017 0.000 0.766 69 S HN 0.465 nan 8.310 nan 0.000 0.533 70 T N -0.626 113.952 114.554 0.039 0.000 3.044 70 T HA 0.286 4.636 4.350 0.000 0.000 0.250 70 T C 0.786 175.515 174.700 0.048 0.000 1.081 70 T CA -0.498 61.625 62.100 0.039 0.000 1.040 70 T CB -0.400 68.495 68.868 0.045 0.000 0.962 70 T HN 0.331 nan 8.240 nan 0.000 0.506 71 L N 2.665 123.925 121.223 0.062 0.000 2.593 71 L HA 0.189 4.529 4.340 0.000 0.000 0.287 71 L C -0.442 176.420 176.870 -0.015 0.000 1.243 71 L CA 1.342 56.212 54.840 0.051 0.000 0.890 71 L CB -0.047 41.989 42.059 -0.039 0.000 1.134 71 L HN 0.341 nan 8.230 nan 0.000 0.502 72 E N 5.424 125.619 120.200 -0.007 0.000 2.343 72 E HA 0.459 4.809 4.350 0.000 0.000 0.270 72 E C -0.925 175.635 176.600 -0.067 0.000 0.895 72 E CA -0.685 55.689 56.400 -0.043 0.000 0.767 72 E CB 3.016 32.714 29.700 -0.003 0.000 1.248 72 E HN 0.694 nan 8.360 nan 0.000 0.440 73 I N 1.342 121.836 120.570 -0.128 0.000 2.569 73 I HA 0.278 4.449 4.170 0.000 0.000 0.296 73 I C -1.412 174.684 176.117 -0.035 0.000 1.028 73 I CA -0.666 60.558 61.300 -0.125 0.000 1.082 73 I CB 1.803 39.562 38.000 -0.401 0.000 1.264 73 I HN 0.290 nan 8.210 nan 0.000 0.429 74 Q N 8.622 128.458 119.800 0.060 0.000 2.337 74 Q HA 0.552 4.892 4.340 0.000 0.000 0.264 74 Q C -2.711 173.381 176.000 0.154 0.000 1.007 74 Q CA -1.989 53.867 55.803 0.089 0.000 0.727 74 Q CB 1.942 30.723 28.738 0.072 0.000 1.256 74 Q HN 0.274 nan 8.270 nan 0.000 0.467 75 P HA 0.096 nan 4.420 nan 0.000 0.271 75 P C -0.274 177.107 177.300 0.135 0.000 1.216 75 P CA 0.114 63.333 63.100 0.198 0.000 0.771 75 P CB 0.586 32.376 31.700 0.151 0.000 0.864 76 M N 2.395 122.074 119.600 0.132 0.000 2.103 76 M HA 0.221 4.701 4.480 0.000 0.000 0.291 76 M C 0.669 177.005 176.300 0.060 0.000 1.216 76 M CA -0.073 55.273 55.300 0.077 0.000 1.132 76 M CB -0.012 32.623 32.600 0.057 0.000 1.396 76 M HN 0.190 nan 8.290 nan 0.000 0.479 77 I N -0.002 120.592 120.570 0.041 0.000 2.918 77 I HA 0.616 4.786 4.170 0.000 0.000 0.316 77 I C -0.432 175.700 176.117 0.024 0.000 1.001 77 I CA -0.204 61.114 61.300 0.030 0.000 1.142 77 I CB 1.712 39.726 38.000 0.024 0.000 1.356 77 I HN 0.564 nan 8.210 nan 0.000 0.524 78 V N 1.053 120.978 119.914 0.019 0.000 2.661 78 V HA 0.284 4.404 4.120 0.000 0.000 0.266 78 V C -2.817 173.285 176.094 0.012 0.000 1.820 78 V CA -1.266 61.043 62.300 0.015 0.000 0.838 78 V CB 0.631 32.464 31.823 0.016 0.000 1.369 78 V HN 0.747 nan 8.190 nan 0.000 0.417 79 P HA 0.546 nan 4.420 nan 0.000 0.195 79 P C 0.093 177.397 177.300 0.006 0.000 1.882 79 P CA 0.167 63.271 63.100 0.007 0.000 1.111 79 P CB 0.682 32.386 31.700 0.006 0.000 1.795 80 T N 0.000 114.558 114.554 0.007 0.000 3.816 80 T HA 0.000 4.350 4.350 0.000 0.000 0.228 80 T CA 0.000 62.104 62.100 0.007 0.000 1.349 80 T CB 0.000 68.871 68.868 0.005 0.000 0.612 80 T HN 0.000 nan 8.240 nan 0.000 0.658