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 3od8_1_G DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR XAIXVQSPXF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEA 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.589 174.600 -0.019 0.000 1.055 5 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 5 S CB 0.000 63.205 63.200 0.007 0.000 0.593 6 D N 1.832 122.222 120.400 -0.017 0.000 2.323 6 D HA 0.207 4.847 4.640 0.000 0.000 0.209 6 D C 0.234 176.505 176.300 -0.048 0.000 0.973 6 D CA 0.855 54.838 54.000 -0.030 0.000 0.874 6 D CB 0.237 41.026 40.800 -0.017 0.000 0.930 6 D HN 0.405 nan 8.370 nan 0.000 0.521 7 K N 0.133 120.508 120.400 -0.041 0.000 2.154 7 K HA 0.271 4.591 4.320 0.000 0.000 0.264 7 K C 1.077 177.590 176.600 -0.145 0.000 1.008 7 K CA -0.285 55.970 56.287 -0.053 0.000 0.937 7 K CB 1.430 33.933 32.500 0.006 0.000 1.002 7 K HN -0.073 nan 8.250 nan 0.000 0.469 8 L N 1.630 122.689 121.223 -0.274 0.000 2.418 8 L HA 0.056 4.396 4.340 0.000 0.000 0.218 8 L C -0.097 176.307 176.870 -0.776 0.000 1.125 8 L CA 0.553 55.028 54.840 -0.608 0.000 0.835 8 L CB -0.193 41.317 42.059 -0.915 0.000 0.953 8 L HN 0.554 nan 8.230 nan 0.000 0.454 9 Y N -1.032 119.242 120.300 -0.043 0.000 2.581 9 Y HA 0.654 5.204 4.550 0.000 0.000 0.345 9 Y C -0.121 175.731 175.900 -0.079 0.000 1.036 9 Y CA -1.244 56.812 58.100 -0.073 0.000 1.042 9 Y CB 1.518 39.929 38.460 -0.082 0.000 1.289 9 Y HN -0.183 nan 8.280 nan 0.000 0.471 10 R N 0.894 121.422 120.500 0.047 0.000 2.698 10 R HA 0.843 5.183 4.340 0.000 0.000 0.275 10 R C -2.476 173.877 176.300 0.088 0.000 1.001 10 R CA -0.800 55.334 56.100 0.056 0.000 0.896 10 R CB 2.529 32.848 30.300 0.031 0.000 1.218 10 R HN 0.663 nan 8.270 nan 0.000 0.462 11 V N 3.343 123.323 119.914 0.109 0.000 2.789 11 V HA 0.684 4.804 4.120 0.000 0.000 0.311 11 V C -1.547 174.555 176.094 0.014 0.000 1.073 11 V CA -0.077 62.267 62.300 0.074 0.000 0.921 11 V CB 1.925 33.756 31.823 0.013 0.000 1.009 11 V HN 1.026 nan 8.190 nan 0.000 0.426 12 E N 4.302 124.445 120.200 -0.094 0.000 2.403 12 E HA 0.340 4.690 4.350 0.000 0.000 0.280 12 E C -2.110 174.267 176.600 -0.371 0.000 1.101 12 E CA -0.901 55.348 56.400 -0.252 0.000 0.856 12 E CB 0.979 30.648 29.700 -0.052 0.000 1.303 12 E HN 0.474 nan 8.360 nan 0.000 0.441 13 Y N 0.841 121.096 120.300 -0.075 0.000 2.377 13 Y HA 0.437 4.987 4.550 0.000 0.000 0.330 13 Y C 0.878 176.681 175.900 -0.162 0.000 1.108 13 Y CA 0.016 58.054 58.100 -0.103 0.000 1.308 13 Y CB 1.081 39.499 38.460 -0.071 0.000 1.216 13 Y HN 0.631 nan 8.280 nan 0.000 0.518 14 A N 4.376 127.152 122.820 -0.072 0.000 2.545 14 A HA 0.019 4.339 4.320 0.000 0.000 0.253 14 A C 1.241 178.750 177.584 -0.126 0.000 1.074 14 A CA -0.275 51.628 52.037 -0.224 0.000 0.760 14 A CB -0.006 18.861 19.000 -0.221 0.000 1.005 14 A HN 0.988 nan 8.150 nan 0.000 0.506 15 K N 1.368 121.683 120.400 -0.142 0.000 2.148 15 K HA -0.065 4.255 4.320 0.000 0.000 0.204 15 K C 1.050 177.615 176.600 -0.058 0.000 1.050 15 K CA 1.468 57.718 56.287 -0.062 0.000 0.942 15 K CB -0.095 32.386 32.500 -0.032 0.000 0.724 15 K HN 0.862 nan 8.250 nan 0.000 0.446 16 S N -2.238 113.409 115.700 -0.089 0.000 2.806 16 S HA 0.482 4.952 4.470 0.000 0.000 0.306 16 S C 0.449 175.001 174.600 -0.080 0.000 1.167 16 S CA -0.610 57.551 58.200 -0.064 0.000 0.847 16 S CB 1.774 64.947 63.200 -0.046 0.000 1.216 16 S HN 0.056 nan 8.310 nan 0.000 0.532 17 G N -0.550 108.219 108.800 -0.053 0.000 3.605 17 G HA2 0.250 4.210 3.960 0.000 0.000 0.277 17 G HA3 0.250 4.210 3.960 0.000 0.000 0.277 17 G C 0.777 175.652 174.900 -0.041 0.000 1.093 17 G CA -0.418 44.655 45.100 -0.046 0.000 0.821 17 G HN 0.628 nan 8.290 nan 0.000 0.532 18 R N -0.238 120.233 120.500 -0.048 0.000 2.237 18 R HA 0.330 4.671 4.340 0.000 0.000 0.195 18 R C 1.406 177.686 176.300 -0.033 0.000 0.956 18 R CA 0.208 56.290 56.100 -0.030 0.000 1.029 18 R CB 0.325 30.616 30.300 -0.016 0.000 0.972 18 R HN 0.274 nan 8.270 nan 0.000 0.493 19 A N 1.118 123.900 122.820 -0.064 0.000 2.511 19 A HA 0.197 4.517 4.320 0.000 0.000 0.242 19 A C -0.219 177.331 177.584 -0.057 0.000 1.069 19 A CA 0.249 52.261 52.037 -0.041 0.000 0.763 19 A CB 0.450 19.381 19.000 -0.115 0.000 1.001 19 A HN 0.141 nan 8.150 nan 0.000 0.498 20 S N 0.887 116.565 115.700 -0.037 0.000 2.462 20 S HA 0.304 4.774 4.470 0.000 0.000 0.294 20 S C 0.068 174.602 174.600 -0.111 0.000 1.144 20 S CA -0.503 57.660 58.200 -0.063 0.000 1.088 20 S CB 1.071 64.243 63.200 -0.047 0.000 1.009 20 S HN 0.894 nan 8.310 nan 0.000 0.484 21 C N 4.930 124.143 119.300 -0.145 0.000 2.633 21 C HA 0.134 4.594 4.460 0.000 0.000 0.415 21 C C 1.781 176.649 174.990 -0.204 0.000 1.393 21 C CA -0.255 58.650 59.018 -0.188 0.000 1.700 21 C CB -0.700 26.987 27.740 -0.087 0.000 2.541 21 C HN 0.834 nan 8.230 nan 0.000 0.603 22 K N 3.858 123.974 120.400 -0.473 0.000 2.209 22 K HA -0.122 4.198 4.320 0.000 0.000 0.204 22 K C 1.960 178.481 176.600 -0.131 0.000 1.048 22 K CA 1.322 57.364 56.287 -0.409 0.000 0.940 22 K CB -0.152 31.948 32.500 -0.666 0.000 0.729 22 K HN 0.799 nan 8.250 nan 0.000 0.451 23 K N 0.604 121.010 120.400 0.011 0.000 2.029 23 K HA -0.081 4.239 4.320 0.000 0.000 0.205 23 K C 2.092 178.763 176.600 0.119 0.000 1.042 23 K CA 1.501 57.891 56.287 0.172 0.000 0.949 23 K CB 0.035 32.722 32.500 0.312 0.000 0.740 23 K HN 0.271 nan 8.250 nan 0.000 0.442 24 C N 0.530 119.918 119.300 0.147 0.000 2.906 24 C HA 0.387 4.848 4.460 0.000 0.000 0.274 24 C C 1.241 176.295 174.990 0.106 0.000 1.257 24 C CA 0.166 59.264 59.018 0.133 0.000 1.695 24 C CB -0.391 27.450 27.740 0.169 0.000 1.958 24 C HN 0.669 nan 8.230 nan 0.000 0.619 25 S N -0.641 115.104 115.700 0.075 0.000 2.981 25 S HA -0.321 4.149 4.470 0.000 0.000 0.274 25 S C -0.122 174.514 174.600 0.060 0.000 1.297 25 S CA 1.512 59.735 58.200 0.038 0.000 1.266 25 S CB -2.449 60.766 63.200 0.025 0.000 1.542 25 S HN 0.967 nan 8.310 nan 0.000 0.674 26 E N 2.207 122.485 120.200 0.130 0.000 2.373 26 E HA 0.469 4.819 4.350 0.000 0.000 0.263 26 E C 0.593 177.276 176.600 0.139 0.000 1.073 26 E CA 0.171 56.663 56.400 0.154 0.000 0.894 26 E CB 0.812 30.642 29.700 0.216 0.000 1.008 26 E HN 0.640 nan 8.360 nan 0.000 0.420 27 S N 3.069 118.828 115.700 0.098 0.000 2.585 27 S HA 0.253 4.723 4.470 0.000 0.000 0.273 27 S C 0.220 174.869 174.600 0.082 0.000 1.339 27 S CA -0.653 57.572 58.200 0.043 0.000 1.028 27 S CB 0.473 63.686 63.200 0.023 0.000 0.906 27 S HN 0.424 nan 8.310 nan 0.000 0.528 28 I N 2.728 123.264 120.570 -0.056 0.000 2.297 28 I HA 0.315 4.485 4.170 0.000 0.000 0.291 28 I C -2.367 173.734 176.117 -0.026 0.000 1.033 28 I CA -2.501 58.757 61.300 -0.069 0.000 1.253 28 I CB 0.997 38.841 38.000 -0.259 0.000 1.396 28 I HN 0.408 nan 8.210 nan 0.000 0.476 29 P HA -0.002 nan 4.420 nan 0.000 0.266 29 P C -0.321 176.970 177.300 -0.015 0.000 1.195 29 P CA -0.342 62.769 63.100 0.017 0.000 0.768 29 P CB 0.525 32.250 31.700 0.042 0.000 0.838 30 K N 2.593 122.977 120.400 -0.026 0.000 2.527 30 K HA -0.122 4.198 4.320 0.000 0.000 0.278 30 K C 0.312 176.898 176.600 -0.023 0.000 0.981 30 K CA 0.702 56.968 56.287 -0.036 0.000 1.009 30 K CB -0.150 32.331 32.500 -0.030 0.000 0.895 30 K HN 0.523 nan 8.250 nan 0.000 0.493 31 D N 0.159 120.549 120.400 -0.016 0.000 2.837 31 D HA -0.194 4.446 4.640 0.000 0.000 0.195 31 D C -0.061 176.274 176.300 0.058 0.000 1.033 31 D CA 1.655 55.658 54.000 0.006 0.000 1.021 31 D CB -1.282 39.482 40.800 -0.059 0.000 1.101 31 D HN 0.670 nan 8.370 nan 0.000 0.431 32 S N 0.037 115.768 115.700 0.050 0.000 2.593 32 S HA 0.331 4.801 4.470 0.000 0.000 0.269 32 S C 0.177 174.861 174.600 0.140 0.000 1.334 32 S CA -0.828 57.426 58.200 0.090 0.000 1.015 32 S CB 1.853 65.100 63.200 0.078 0.000 0.912 32 S HN 0.236 nan 8.310 nan 0.000 0.541 33 L N 2.772 124.086 121.223 0.152 0.000 2.315 33 L HA 0.434 4.775 4.340 0.000 0.000 0.283 33 L C 0.363 177.301 176.870 0.113 0.000 1.089 33 L CA 0.171 55.062 54.840 0.085 0.000 0.833 33 L CB -0.208 41.859 42.059 0.012 0.000 1.170 33 L HN 0.950 nan 8.230 nan 0.000 0.442 40 Q N 2.352 122.029 119.800 -0.206 0.000 2.337 40 Q HA 0.454 4.794 4.340 0.000 0.000 0.270 40 Q C 0.109 175.966 176.000 -0.238 0.000 1.002 40 Q CA 0.974 56.649 55.803 -0.213 0.000 0.888 40 Q CB 1.347 29.979 28.738 -0.176 0.000 1.222 40 Q HN 0.916 nan 8.270 nan 0.000 0.400 41 S N 4.018 119.503 115.700 -0.359 0.000 2.610 41 S HA 0.650 5.120 4.470 0.000 0.000 0.273 41 S C -2.201 172.234 174.600 -0.275 0.000 1.274 41 S CA -1.367 56.607 58.200 -0.376 0.000 1.023 41 S CB 0.370 63.073 63.200 -0.828 0.000 0.962 41 S HN 0.679 nan 8.310 nan 0.000 0.523 45 D N 0.698 121.097 120.400 -0.002 0.000 2.365 45 D HA 0.579 5.219 4.640 0.000 0.000 0.237 45 D C 0.087 176.329 176.300 -0.097 0.000 1.190 45 D CA 1.203 55.134 54.000 -0.116 0.000 0.867 45 D CB 0.771 41.562 40.800 -0.014 0.000 1.050 45 D HN 1.168 nan 8.370 nan 0.000 0.491 46 G N 2.310 110.914 108.800 -0.328 0.000 2.368 46 G HA2 0.074 4.034 3.960 0.000 0.000 0.303 46 G HA3 0.074 4.034 3.960 0.000 0.000 0.303 46 G C -1.193 173.534 174.900 -0.288 0.000 1.590 46 G CA -1.105 43.903 45.100 -0.153 0.000 0.938 46 G HN 0.351 nan 8.290 nan 0.000 0.675 47 K N -0.269 120.071 120.400 -0.101 0.000 2.218 47 K HA 0.601 4.921 4.320 0.000 0.000 0.276 47 K C 0.431 177.016 176.600 -0.025 0.000 1.022 47 K CA -0.533 55.688 56.287 -0.109 0.000 0.946 47 K CB 1.830 34.276 32.500 -0.090 0.000 1.000 47 K HN 0.871 nan 8.250 nan 0.000 0.468 48 V N -0.200 119.681 119.914 -0.055 0.000 2.914 48 V HA 0.580 4.700 4.120 0.000 0.000 0.314 48 V C -2.714 173.329 176.094 -0.085 0.000 1.084 48 V CA -2.880 59.426 62.300 0.009 0.000 0.963 48 V CB 1.537 33.421 31.823 0.101 0.000 1.025 48 V HN 0.603 nan 8.190 nan 0.000 0.432 49 P HA 0.383 nan 4.420 nan 0.000 0.284 49 P C -0.907 176.227 177.300 -0.277 0.000 1.253 49 P CA 0.084 62.901 63.100 -0.471 0.000 0.800 49 P CB 0.224 31.258 31.700 -1.110 0.000 0.961 50 H N 1.991 120.830 119.070 -0.384 0.000 2.641 50 H HA 0.158 4.714 4.556 0.000 0.000 0.295 50 H C -0.475 174.718 175.328 -0.225 0.000 1.070 50 H CA -0.428 55.478 56.048 -0.237 0.000 1.257 50 H CB 0.476 30.204 29.762 -0.058 0.000 1.393 50 H HN 0.456 nan 8.280 nan 0.000 0.464 51 W N 3.472 124.728 121.300 -0.074 0.000 2.261 51 W HA 0.254 4.914 4.660 0.000 0.000 0.323 51 W C -0.523 175.846 176.519 -0.249 0.000 1.243 51 W CA -0.468 56.845 57.345 -0.054 0.000 1.210 51 W CB 0.715 30.125 29.460 -0.084 0.000 1.149 51 W HN 0.511 nan 8.180 nan 0.000 0.562 52 Y N 0.265 120.777 120.300 0.354 0.000 2.512 52 Y HA 0.262 4.812 4.550 0.000 0.000 0.348 52 Y C 0.224 176.204 175.900 0.132 0.000 0.990 52 Y CA -1.520 56.702 58.100 0.203 0.000 1.033 52 Y CB 1.175 39.805 38.460 0.282 0.000 1.259 52 Y HN 0.327 nan 8.280 nan 0.000 0.461 53 H N 1.097 120.359 119.070 0.321 0.000 2.998 53 H HA -0.105 4.451 4.556 0.000 0.000 0.353 53 H C 0.657 176.176 175.328 0.319 0.000 1.099 53 H CA 0.714 56.922 56.048 0.267 0.000 1.393 53 H CB 0.532 30.427 29.762 0.221 0.000 1.343 53 H HN 0.766 nan 8.280 nan 0.000 0.609 54 F N 1.578 121.712 119.950 0.306 0.000 2.065 54 F HA -0.312 4.215 4.527 0.000 0.000 0.298 54 F C 2.433 178.462 175.800 0.382 0.000 1.112 54 F CA 1.985 60.145 58.000 0.266 0.000 1.212 54 F CB -0.465 38.673 39.000 0.230 0.000 0.975 54 F HN 0.617 nan 8.300 nan 0.000 0.476 55 S N -0.715 115.255 115.700 0.450 0.000 2.368 55 S HA -0.237 4.233 4.470 0.000 0.000 0.224 55 S C 2.210 176.963 174.600 0.255 0.000 1.029 55 S CA 1.247 59.650 58.200 0.338 0.000 0.988 55 S CB -1.617 61.760 63.200 0.296 0.000 0.838 55 S HN 0.512 nan 8.310 nan 0.000 0.462 56 C N 1.081 120.556 119.300 0.291 0.000 2.413 56 C HA 0.031 4.491 4.460 0.000 0.000 0.277 56 C C 2.337 177.421 174.990 0.156 0.000 1.265 56 C CA 0.767 59.952 59.018 0.279 0.000 1.752 56 C CB -1.836 26.163 27.740 0.432 0.000 1.998 56 C HN 0.677 nan 8.230 nan 0.000 0.489 57 F N 0.226 120.114 119.950 -0.102 0.000 2.134 57 F HA -0.147 4.380 4.527 0.000 0.000 0.299 57 F C 2.021 177.546 175.800 -0.458 0.000 1.097 57 F CA 1.677 59.373 58.000 -0.507 0.000 1.264 57 F CB -0.437 38.166 39.000 -0.661 0.000 1.001 57 F HN 0.316 nan 8.300 nan 0.000 0.479 58 W N 0.928 122.213 121.300 -0.025 0.000 2.436 58 W HA -0.024 4.636 4.660 0.000 0.000 0.284 58 W C 2.323 178.768 176.519 -0.123 0.000 1.225 58 W CA 0.766 58.062 57.345 -0.081 0.000 1.271 58 W CB -0.365 29.041 29.460 -0.090 0.000 1.114 58 W HN -0.159 nan 8.180 nan 0.000 0.559 59 K N 0.287 120.741 120.400 0.089 0.000 2.211 59 K HA -0.157 4.163 4.320 0.000 0.000 0.204 59 K C 1.671 178.218 176.600 -0.089 0.000 1.047 59 K CA 1.721 58.022 56.287 0.024 0.000 0.935 59 K CB -0.490 32.041 32.500 0.051 0.000 0.728 59 K HN 0.228 nan 8.250 nan 0.000 0.452 60 V N -2.412 117.364 119.914 -0.230 0.000 3.623 60 V HA 0.277 4.397 4.120 0.000 0.000 0.271 60 V C 0.501 176.281 176.094 -0.523 0.000 1.248 60 V CA 0.226 62.328 62.300 -0.330 0.000 1.156 60 V CB -0.567 31.045 31.823 -0.352 0.000 0.870 60 V HN 0.308 nan 8.190 nan 0.000 0.453 61 G N 0.910 109.390 108.800 -0.533 0.000 2.780 61 G HA2 -0.104 3.856 3.960 0.000 0.000 0.364 61 G HA3 -0.104 3.856 3.960 0.000 0.000 0.364 61 G C -0.544 173.983 174.900 -0.621 0.000 1.045 61 G CA -0.151 44.689 45.100 -0.433 0.000 1.202 61 G HN 0.788 nan 8.290 nan 0.000 0.534 62 H N 0.205 119.198 119.070 -0.129 0.000 2.690 62 H HA 0.635 5.191 4.556 0.000 0.000 0.368 62 H C -0.526 174.820 175.328 0.031 0.000 1.150 62 H CA -0.549 55.437 56.048 -0.104 0.000 1.174 62 H CB 2.359 31.942 29.762 -0.298 0.000 1.684 62 H HN 0.237 nan 8.280 nan 0.000 0.538 63 S N 3.149 118.929 115.700 0.134 0.000 2.426 63 S HA 0.330 4.800 4.470 0.000 0.000 0.236 63 S C 0.398 175.042 174.600 0.075 0.000 1.368 63 S CA -0.563 57.690 58.200 0.087 0.000 1.154 63 S CB -0.425 62.797 63.200 0.037 0.000 1.037 63 S HN 0.341 nan 8.310 nan 0.000 0.481 64 I N 3.363 123.982 120.570 0.082 0.000 2.307 64 I HA 0.337 4.507 4.170 0.000 0.000 0.289 64 I C 1.298 177.389 176.117 -0.044 0.000 1.021 64 I CA -0.480 60.832 61.300 0.020 0.000 1.224 64 I CB 1.077 39.070 38.000 -0.010 0.000 1.376 64 I HN 0.446 nan 8.210 nan 0.000 0.470 65 R N 3.608 124.033 120.500 -0.125 0.000 2.112 65 R HA 0.105 4.445 4.340 0.000 0.000 0.216 65 R C 0.072 176.040 176.300 -0.553 0.000 1.080 65 R CA 0.690 56.581 56.100 -0.348 0.000 0.996 65 R CB 0.147 30.193 30.300 -0.423 0.000 0.902 65 R HN 0.581 nan 8.270 nan 0.000 0.449 66 H N 0.032 119.082 119.070 -0.033 0.000 2.448 66 H HA 0.228 4.784 4.556 0.000 0.000 0.237 66 H C -2.087 173.153 175.328 -0.148 0.000 1.391 66 H CA -2.386 53.612 56.048 -0.084 0.000 1.477 66 H CB 1.439 31.164 29.762 -0.062 0.000 1.520 66 H HN -0.095 nan 8.280 nan 0.000 0.502 67 P HA -0.233 nan 4.420 nan 0.000 0.216 67 P C 1.581 178.517 177.300 -0.606 0.000 1.157 67 P CA 1.731 64.660 63.100 -0.285 0.000 0.880 67 P CB 0.330 31.845 31.700 -0.308 0.000 0.791 68 D N -0.567 119.288 120.400 -0.907 0.000 2.228 68 D HA -0.129 4.511 4.640 0.000 0.000 0.203 68 D C 1.548 177.694 176.300 -0.256 0.000 0.988 68 D CA 1.927 55.399 54.000 -0.879 0.000 0.864 68 D CB -0.595 39.912 40.800 -0.488 0.000 0.928 68 D HN 0.229 nan 8.370 nan 0.000 0.469 69 V N -2.538 117.295 119.914 -0.136 0.000 3.379 69 V HA 0.149 4.269 4.120 0.000 0.000 0.249 69 V C 1.962 178.071 176.094 0.026 0.000 1.184 69 V CA 0.243 62.528 62.300 -0.025 0.000 1.106 69 V CB -0.180 31.635 31.823 -0.013 0.000 0.826 69 V HN -0.092 nan 8.190 nan 0.000 0.465 70 E N 0.869 121.095 120.200 0.043 0.000 2.250 70 E HA 0.157 4.507 4.350 0.000 0.000 0.192 70 E C 0.201 176.912 176.600 0.184 0.000 0.986 70 E CA 0.463 56.940 56.400 0.128 0.000 0.849 70 E CB 0.743 30.548 29.700 0.175 0.000 0.797 70 E HN 0.502 nan 8.360 nan 0.000 0.482 71 V N 2.855 122.841 119.914 0.120 0.000 2.294 71 V HA 0.068 4.188 4.120 0.000 0.000 0.272 71 V C -0.382 175.806 176.094 0.156 0.000 1.027 71 V CA -0.845 61.551 62.300 0.160 0.000 0.823 71 V CB 0.842 32.742 31.823 0.130 0.000 1.030 71 V HN 0.061 nan 8.190 nan 0.000 0.457 72 D N 3.981 124.456 120.400 0.125 0.000 2.525 72 D HA 0.313 4.953 4.640 0.000 0.000 0.235 72 D C 1.323 177.696 176.300 0.122 0.000 1.137 72 D CA 2.114 56.178 54.000 0.107 0.000 0.868 72 D CB 0.922 41.763 40.800 0.069 0.000 1.180 72 D HN 0.890 nan 8.370 nan 0.000 0.465 73 G N 2.942 111.814 108.800 0.120 0.000 2.195 73 G HA2 -0.378 3.582 3.960 0.000 0.000 0.246 73 G HA3 -0.378 3.582 3.960 0.000 0.000 0.246 73 G C 0.911 175.865 174.900 0.090 0.000 0.984 73 G CA 0.343 45.497 45.100 0.091 0.000 0.633 73 G HN 0.552 nan 8.290 nan 0.000 0.525 74 F N 2.969 122.928 119.950 0.014 0.000 2.091 74 F HA -0.120 4.407 4.527 0.000 0.000 0.299 74 F C 2.769 178.580 175.800 0.017 0.000 1.103 74 F CA 2.971 60.977 58.000 0.011 0.000 1.228 74 F CB -0.222 38.796 39.000 0.031 0.000 0.984 74 F HN 0.440 nan 8.300 nan 0.000 0.477 75 S N -0.997 114.807 115.700 0.174 0.000 2.515 75 S HA -0.111 4.360 4.470 0.000 0.000 0.231 75 S C 1.389 175.996 174.600 0.012 0.000 0.987 75 S CA 1.021 59.280 58.200 0.098 0.000 0.936 75 S CB -0.420 62.883 63.200 0.173 0.000 0.766 75 S HN 0.461 nan 8.310 nan 0.000 0.528 76 E N 0.707 120.905 120.200 -0.003 0.000 2.489 76 E HA 0.363 4.713 4.350 0.000 0.000 0.193 76 E C -0.085 176.513 176.600 -0.003 0.000 1.057 76 E CA -0.078 56.329 56.400 0.011 0.000 0.866 76 E CB -0.035 29.683 29.700 0.030 0.000 0.916 76 E HN 0.582 nan 8.360 nan 0.000 0.500 77 L N 0.930 122.086 121.223 -0.112 0.000 2.399 77 L HA 0.335 4.675 4.340 0.000 0.000 0.266 77 L C 0.616 177.496 176.870 0.016 0.000 1.114 77 L CA -0.719 54.063 54.840 -0.098 0.000 0.804 77 L CB 0.856 42.722 42.059 -0.322 0.000 1.146 77 L HN -0.102 nan 8.230 nan 0.000 0.451 78 R N 0.494 121.092 120.500 0.163 0.000 2.697 78 R HA -0.162 4.178 4.340 0.000 0.000 0.265 78 R C 0.568 176.917 176.300 0.083 0.000 1.009 78 R CA 0.363 56.540 56.100 0.127 0.000 1.099 78 R CB 0.346 30.718 30.300 0.119 0.000 0.965 78 R HN 0.646 nan 8.270 nan 0.000 0.428 79 W N 3.419 124.698 121.300 -0.036 0.000 2.338 79 W HA -0.276 4.384 4.660 -0.000 0.000 0.304 79 W C 1.591 178.085 176.519 -0.042 0.000 1.212 79 W CA 2.228 59.546 57.345 -0.045 0.000 1.264 79 W CB -0.221 29.228 29.460 -0.018 0.000 1.142 79 W HN 0.827 nan 8.180 nan 0.000 0.512 80 D N -1.064 119.388 120.400 0.087 0.000 2.264 80 D HA -0.228 4.412 4.640 0.000 0.000 0.208 80 D C 1.446 177.610 176.300 -0.227 0.000 0.966 80 D CA 1.859 55.790 54.000 -0.116 0.000 0.864 80 D CB -0.488 40.362 40.800 0.084 0.000 0.933 80 D HN 0.086 nan 8.370 nan 0.000 0.499 81 D N 0.102 120.402 120.400 -0.166 0.000 2.183 81 D HA -0.079 4.561 4.640 0.000 0.000 0.205 81 D C 2.057 178.193 176.300 -0.274 0.000 0.962 81 D CA 0.539 54.427 54.000 -0.186 0.000 0.849 81 D CB -0.251 40.502 40.800 -0.078 0.000 0.978 81 D HN 0.415 nan 8.370 nan 0.000 0.488 82 Q N 0.247 119.803 119.800 -0.407 0.000 2.135 82 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 82 Q C 1.996 177.832 176.000 -0.275 0.000 0.981 82 Q CA 0.997 56.457 55.803 -0.572 0.000 0.856 82 Q CB 0.064 28.383 28.738 -0.698 0.000 0.902 82 Q HN 0.223 nan 8.270 nan 0.000 0.425 83 Q N 0.578 120.092 119.800 -0.476 0.000 2.123 83 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 83 Q C 1.789 177.669 176.000 -0.200 0.000 0.966 83 Q CA 0.983 56.538 55.803 -0.414 0.000 0.845 83 Q CB -0.225 28.073 28.738 -0.733 0.000 0.907 83 Q HN 0.265 nan 8.270 nan 0.000 0.439 84 K N 0.426 120.711 120.400 -0.192 0.000 2.103 84 K HA -0.103 4.217 4.320 0.000 0.000 0.207 84 K C 1.964 178.592 176.600 0.047 0.000 1.048 84 K CA 1.033 57.253 56.287 -0.112 0.000 0.930 84 K CB 0.189 32.559 32.500 -0.217 0.000 0.716 84 K HN 0.027 nan 8.250 nan 0.000 0.444 85 V N 1.299 121.285 119.914 0.120 0.000 2.283 85 V HA -0.204 3.916 4.120 0.000 0.000 0.243 85 V C 2.200 178.410 176.094 0.193 0.000 1.039 85 V CA 1.572 64.072 62.300 0.333 0.000 1.016 85 V CB -0.324 31.773 31.823 0.457 0.000 0.650 85 V HN 0.310 nan 8.190 nan 0.000 0.449 86 K N 0.441 120.945 120.400 0.173 0.000 2.020 86 K HA -0.300 4.020 4.320 0.000 0.000 0.212 86 K C 2.236 178.811 176.600 -0.041 0.000 1.050 86 K CA 2.180 58.502 56.287 0.059 0.000 0.929 86 K CB -0.307 32.231 32.500 0.065 0.000 0.714 86 K HN 0.331 nan 8.250 nan 0.000 0.443 87 K N 0.835 121.203 120.400 -0.055 0.000 2.063 87 K HA -0.125 4.195 4.320 0.000 0.000 0.208 87 K C 1.883 178.385 176.600 -0.165 0.000 1.048 87 K CA 2.141 58.374 56.287 -0.090 0.000 0.928 87 K CB -0.400 32.054 32.500 -0.076 0.000 0.713 87 K HN 0.015 nan 8.250 nan 0.000 0.442 88 T N 0.237 114.657 114.554 -0.222 0.000 2.821 88 T HA -0.008 4.342 4.350 0.000 0.000 0.267 88 T C 1.856 176.073 174.700 -0.805 0.000 1.046 88 T CA 1.154 62.947 62.100 -0.511 0.000 1.139 88 T CB -0.437 68.054 68.868 -0.629 0.000 0.871 88 T HN 0.427 nan 8.240 nan 0.000 0.454 89 A N 2.384 124.816 122.820 -0.647 0.000 1.877 89 A HA -0.169 4.151 4.320 0.000 0.000 0.216 89 A C 2.282 179.711 177.584 -0.259 0.000 1.186 89 A CA 1.834 53.587 52.037 -0.475 0.000 0.620 89 A CB -0.577 18.369 19.000 -0.089 0.000 0.822 89 A HN 0.736 nan 8.150 nan 0.000 0.443 90 E N 0.271 120.356 120.200 -0.192 0.000 2.204 90 E HA 0.111 4.461 4.350 0.000 0.000 0.194 90 E C 1.169 177.691 176.600 -0.131 0.000 0.989 90 E CA 0.669 56.992 56.400 -0.130 0.000 0.824 90 E CB -0.380 29.263 29.700 -0.094 0.000 0.756 90 E HN 0.528 nan 8.360 nan 0.000 0.477 91 A N 0.000 122.713 122.820 -0.179 0.000 2.254 91 A HA 0.000 4.320 4.320 0.000 0.000 0.244 91 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 91 A CB 0.000 18.902 19.000 -0.164 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486