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 2qp1_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N -1.322 107.477 108.800 -0.001 0.000 2.192 7 G HA2 0.159 4.119 3.960 -0.000 0.000 0.193 7 G HA3 0.159 4.119 3.960 -0.000 0.000 0.193 7 G C 0.062 174.961 174.900 -0.001 0.000 0.999 7 G CA 0.979 46.079 45.100 -0.001 0.000 0.659 7 G HN 1.664 nan 8.290 nan 0.000 0.503 8 S N -0.765 114.934 115.700 -0.001 0.000 2.548 8 S HA 0.890 5.360 4.470 -0.000 0.000 0.276 8 S C -0.098 174.502 174.600 -0.001 0.000 1.129 8 S CA 0.473 58.673 58.200 -0.001 0.000 0.931 8 S CB 2.852 66.051 63.200 -0.001 0.000 1.068 8 S HN 1.280 nan 8.310 nan 0.000 0.480 9 T N 1.706 116.260 114.554 -0.001 0.000 2.554 9 T HA 0.429 4.779 4.350 -0.000 0.000 0.230 9 T C -1.584 173.115 174.700 -0.001 0.000 1.907 9 T CA -0.202 61.897 62.100 -0.001 0.000 0.936 9 T CB -0.512 68.356 68.868 -0.001 0.000 2.254 9 T HN 0.817 nan 8.240 nan 0.000 0.375 10 R N 0.604 121.103 120.500 -0.002 0.000 3.577 10 R HA 0.008 4.348 4.340 -0.000 0.000 0.589 10 R C -0.385 175.914 176.300 -0.002 0.000 0.309 10 R CA 1.136 57.235 56.100 -0.002 0.000 1.817 10 R CB -1.481 28.818 30.300 -0.002 0.000 1.018 10 R HN 0.973 nan 8.270 nan 0.000 0.587 11 N N -1.589 117.110 118.700 -0.002 0.000 4.526 11 N HA 0.228 4.968 4.740 -0.000 0.000 0.186 11 N C -0.597 174.912 175.510 -0.002 0.000 1.053 11 N CA 0.130 53.179 53.050 -0.002 0.000 1.091 11 N CB 0.859 39.345 38.487 -0.002 0.000 1.605 11 N HN 0.839 nan 8.380 nan 0.000 0.717 12 G N 2.103 110.901 108.800 -0.002 0.000 2.491 12 G HA2 0.189 4.149 3.960 -0.000 0.000 0.238 12 G HA3 0.189 4.149 3.960 -0.000 0.000 0.238 12 G C 0.638 175.537 174.900 -0.002 0.000 1.277 12 G CA 0.119 45.217 45.100 -0.003 0.000 0.851 12 G HN 0.629 nan 8.290 nan 0.000 0.573 13 R N 0.863 121.361 120.500 -0.003 0.000 3.213 13 R HA 0.091 4.431 4.340 -0.000 0.000 0.188 13 R C 1.715 178.014 176.300 -0.002 0.000 0.931 13 R CA 0.402 56.501 56.100 -0.002 0.000 1.218 13 R CB -0.577 29.722 30.300 -0.002 0.000 0.742 13 R HN 0.610 nan 8.270 nan 0.000 0.484 14 D N -0.210 120.190 120.400 -0.002 0.000 2.330 14 D HA -0.150 4.490 4.640 -0.000 0.000 0.228 14 D C -0.229 176.070 176.300 -0.002 0.000 1.136 14 D CA 2.724 56.723 54.000 -0.001 0.000 0.983 14 D CB -0.266 40.534 40.800 -0.001 0.000 1.403 14 D HN 0.437 nan 8.370 nan 0.000 0.524 15 S N 0.093 115.792 115.700 -0.002 0.000 3.681 15 S HA -0.142 4.328 4.470 -0.000 0.000 0.473 15 S C 0.720 175.320 174.600 -0.001 0.000 0.830 15 S CA 0.338 58.537 58.200 -0.002 0.000 1.355 15 S CB -0.790 62.409 63.200 -0.002 0.000 0.892 15 S HN 0.270 nan 8.310 nan 0.000 0.649 16 E N 1.842 122.041 120.200 -0.001 0.000 1.983 16 E HA 0.116 4.466 4.350 -0.000 0.000 0.208 16 E C 1.093 177.693 176.600 -0.001 0.000 1.006 16 E CA 1.047 57.446 56.400 -0.002 0.000 0.872 16 E CB -0.822 28.877 29.700 -0.002 0.000 0.806 16 E HN 1.916 nan 8.360 nan 0.000 0.510 17 A N 1.203 124.023 122.820 0.000 0.000 1.563 17 A HA -0.038 4.282 4.320 -0.000 0.000 0.268 17 A C 0.089 177.675 177.584 0.003 0.000 1.078 17 A CA 1.307 53.346 52.037 0.004 0.000 0.560 17 A CB -1.201 17.803 19.000 0.007 0.000 1.588 17 A HN 0.336 nan 8.150 nan 0.000 0.222 18 K N -0.054 120.349 120.400 0.005 0.000 3.910 18 K HA 0.561 4.881 4.320 -0.000 0.000 0.469 18 K C -1.059 175.549 176.600 0.013 0.000 1.006 18 K CA -0.615 55.676 56.287 0.007 0.000 0.819 18 K CB 0.322 32.820 32.500 -0.003 0.000 1.548 18 K HN 0.806 nan 8.250 nan 0.000 0.603 19 R N 1.283 121.798 120.500 0.023 0.000 2.298 19 R HA 0.417 4.757 4.340 -0.000 0.000 0.310 19 R C 0.194 176.477 176.300 -0.030 0.000 1.068 19 R CA 0.081 56.209 56.100 0.047 0.000 0.957 19 R CB 0.017 30.386 30.300 0.114 0.000 1.003 19 R HN 0.464 nan 8.270 nan 0.000 0.454 20 L N 0.753 121.927 121.223 -0.082 0.000 2.966 20 L HA 0.382 4.722 4.340 -0.000 0.000 0.262 20 L C 0.909 177.515 176.870 -0.441 0.000 1.165 20 L CA -0.044 54.680 54.840 -0.194 0.000 0.978 20 L CB 1.006 42.985 42.059 -0.134 0.000 1.337 20 L HN 0.809 nan 8.230 nan 0.000 0.563 21 G N 1.081 109.685 108.800 -0.328 0.000 4.543 21 G HA2 0.315 4.275 3.960 -0.000 0.000 0.286 21 G HA3 0.315 4.275 3.960 -0.000 0.000 0.286 21 G C 0.314 175.164 174.900 -0.083 0.000 1.112 21 G CA -0.182 44.641 45.100 -0.463 0.000 0.870 21 G HN 0.010 nan 8.290 nan 0.000 0.540 22 V N 0.247 120.146 119.914 -0.026 0.000 2.699 22 V HA 0.198 4.318 4.120 -0.000 0.000 0.296 22 V C 0.821 177.052 176.094 0.229 0.000 1.030 22 V CA -0.226 62.167 62.300 0.154 0.000 1.219 22 V CB -0.895 30.928 31.823 -0.000 0.000 0.848 22 V HN 1.236 nan 8.190 nan 0.000 0.468 23 K N 2.225 122.883 120.400 0.431 0.000 2.035 23 K HA -0.304 4.016 4.320 -0.000 0.000 0.469 23 K C 0.132 176.886 176.600 0.257 0.000 1.683 23 K CA 1.152 57.647 56.287 0.348 0.000 0.931 23 K CB -0.591 32.022 32.500 0.187 0.000 1.373 23 K HN 1.554 nan 8.250 nan 0.000 0.781 24 R N 1.127 121.743 120.500 0.193 0.000 2.504 24 R HA 0.173 4.513 4.340 -0.000 0.000 0.302 24 R C -0.723 175.727 176.300 0.250 0.000 0.893 24 R CA 1.456 57.655 56.100 0.164 0.000 1.138 24 R CB -0.694 29.669 30.300 0.105 0.000 0.880 24 R HN 0.493 nan 8.270 nan 0.000 0.415 25 F N 1.867 121.833 119.950 0.028 0.000 2.790 25 F HA 0.509 5.036 4.527 0.000 0.000 0.337 25 F C 1.563 177.365 175.800 0.003 0.000 1.163 25 F CA -0.279 57.733 58.000 0.020 0.000 0.997 25 F CB 1.158 40.172 39.000 0.023 0.000 1.437 25 F HN 0.525 nan 8.300 nan 0.000 0.512 26 G N 0.412 108.819 108.800 -0.655 0.000 2.507 26 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.221 26 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.221 26 G C 1.062 175.906 174.900 -0.093 0.000 1.119 26 G CA 0.556 45.430 45.100 -0.376 0.000 0.751 26 G HN 1.657 nan 8.290 nan 0.000 0.574 27 G N -0.060 108.773 108.800 0.055 0.000 2.395 27 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.292 27 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.292 27 G C 0.164 175.059 174.900 -0.007 0.000 0.953 27 G CA 0.738 45.864 45.100 0.044 0.000 1.207 27 G HN 0.670 nan 8.290 nan 0.000 0.503 28 E N -0.209 119.988 120.200 -0.005 0.000 2.376 28 E HA 0.535 4.885 4.350 -0.000 0.000 0.254 28 E C 1.857 178.431 176.600 -0.043 0.000 1.213 28 E CA 0.045 56.433 56.400 -0.021 0.000 0.945 28 E CB 0.251 29.946 29.700 -0.008 0.000 1.057 28 E HN 0.112 nan 8.360 nan 0.000 0.479 29 S N -0.753 114.931 115.700 -0.027 0.000 2.444 29 S HA -0.124 4.346 4.470 -0.000 0.000 0.244 29 S C 0.432 174.979 174.600 -0.089 0.000 1.025 29 S CA 1.088 59.274 58.200 -0.024 0.000 0.995 29 S CB -0.312 62.901 63.200 0.022 0.000 0.781 29 S HN 0.406 nan 8.310 nan 0.000 0.496 30 V N 0.222 120.068 119.914 -0.114 0.000 2.854 30 V HA 0.325 4.445 4.120 -0.000 0.000 0.274 30 V C -0.731 175.296 176.094 -0.111 0.000 1.423 30 V CA -0.640 61.515 62.300 -0.241 0.000 0.925 30 V CB 0.526 32.297 31.823 -0.086 0.000 1.116 30 V HN 0.211 nan 8.190 nan 0.000 0.459 31 L N 5.255 126.398 121.223 -0.132 0.000 3.405 31 L HA 0.905 5.245 4.340 -0.000 0.000 0.176 31 L C 1.572 178.416 176.870 -0.044 0.000 1.340 31 L CA 0.702 55.524 54.840 -0.030 0.000 0.975 31 L CB -0.013 42.070 42.059 0.040 0.000 1.509 31 L HN 0.817 nan 8.230 nan 0.000 0.646 32 A N -1.777 121.003 122.820 -0.067 0.000 2.571 32 A HA 0.304 4.624 4.320 -0.000 0.000 0.194 32 A C 1.457 178.993 177.584 -0.079 0.000 1.772 32 A CA 0.860 52.863 52.037 -0.056 0.000 1.517 32 A CB -0.890 18.093 19.000 -0.027 0.000 1.337 32 A HN 0.738 nan 8.150 nan 0.000 0.362 33 G N -0.715 108.026 108.800 -0.098 0.000 2.343 33 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.264 33 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.264 33 G C 0.545 175.398 174.900 -0.079 0.000 0.989 33 G CA 1.787 46.811 45.100 -0.126 0.000 0.627 33 G HN 2.348 nan 8.290 nan 0.000 0.549 34 S N -1.753 113.918 115.700 -0.048 0.000 2.635 34 S HA 0.370 4.840 4.470 -0.000 0.000 0.327 34 S C -0.255 174.346 174.600 0.002 0.000 0.917 34 S CA 0.240 58.441 58.200 0.001 0.000 0.827 34 S CB 0.459 63.679 63.200 0.033 0.000 1.065 34 S HN 1.103 nan 8.310 nan 0.000 0.474 35 I N 5.586 126.160 120.570 0.007 0.000 3.974 35 I HA 0.459 4.629 4.170 -0.000 0.000 0.334 35 I C -0.138 175.991 176.117 0.020 0.000 1.437 35 I CA -0.449 60.858 61.300 0.012 0.000 1.113 35 I CB 0.017 38.020 38.000 0.005 0.000 1.063 35 I HN 0.717 nan 8.210 nan 0.000 0.400 36 I N 2.824 123.407 120.570 0.022 0.000 3.209 36 I HA -0.119 4.051 4.170 -0.000 0.000 0.288 36 I C 0.635 176.771 176.117 0.032 0.000 1.182 36 I CA 0.152 61.464 61.300 0.021 0.000 1.472 36 I CB -0.629 37.382 38.000 0.018 0.000 1.515 36 I HN 0.001 nan 8.210 nan 0.000 0.646 37 V N 7.267 127.204 119.914 0.040 0.000 3.681 37 V HA 0.058 4.178 4.120 -0.000 0.000 0.298 37 V C 1.503 177.656 176.094 0.099 0.000 1.097 37 V CA -0.289 62.057 62.300 0.077 0.000 1.125 37 V CB 0.453 32.300 31.823 0.040 0.000 1.140 37 V HN 0.918 nan 8.190 nan 0.000 0.476 38 R N -1.431 119.202 120.500 0.221 0.000 1.706 38 R HA -0.236 4.104 4.340 -0.000 0.000 0.091 38 R C 1.082 177.341 176.300 -0.069 0.000 0.932 38 R CA 1.851 58.054 56.100 0.171 0.000 1.944 38 R CB -2.063 28.264 30.300 0.045 0.000 0.506 38 R HN 0.948 nan 8.270 nan 0.000 0.707 39 Q N 2.635 122.366 119.800 -0.114 0.000 2.616 39 Q HA 0.008 4.348 4.340 -0.000 0.000 0.269 39 Q C 0.372 176.073 176.000 -0.498 0.000 1.148 39 Q CA 0.940 56.604 55.803 -0.232 0.000 1.003 39 Q CB 0.507 29.173 28.738 -0.120 0.000 1.322 39 Q HN 0.427 nan 8.270 nan 0.000 0.518 40 R N 0.144 120.372 120.500 -0.454 0.000 2.170 40 R HA 0.084 4.424 4.340 -0.000 0.000 0.153 40 R C 0.785 176.612 176.300 -0.788 0.000 0.724 40 R CA 0.813 56.554 56.100 -0.600 0.000 1.379 40 R CB -0.057 29.857 30.300 -0.644 0.000 1.439 40 R HN 0.751 nan 8.270 nan 0.000 0.456 41 G N -0.687 107.847 108.800 -0.443 0.000 2.649 41 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.199 41 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.199 41 G C 0.946 175.805 174.900 -0.068 0.000 1.085 41 G CA 0.375 45.344 45.100 -0.218 0.000 0.804 41 G HN 0.073 nan 8.290 nan 0.000 0.671 42 T N 0.963 115.464 114.554 -0.087 0.000 2.977 42 T HA 0.085 4.435 4.350 -0.000 0.000 0.271 42 T C 0.947 175.651 174.700 0.008 0.000 1.105 42 T CA 0.938 63.021 62.100 -0.030 0.000 1.116 42 T CB 0.057 68.905 68.868 -0.033 0.000 0.878 42 T HN 0.023 nan 8.240 nan 0.000 0.509 43 K N 0.453 120.845 120.400 -0.013 0.000 3.481 43 K HA 0.253 4.573 4.320 -0.000 0.000 0.166 43 K C -0.745 175.872 176.600 0.029 0.000 1.032 43 K CA -0.651 55.663 56.287 0.045 0.000 0.776 43 K CB -0.337 32.203 32.500 0.067 0.000 0.797 43 K HN 0.158 nan 8.250 nan 0.000 0.516 44 F N 3.417 123.261 119.950 -0.176 0.000 2.628 44 F HA -0.187 4.340 4.527 -0.000 0.000 0.362 44 F C 1.459 177.231 175.800 -0.047 0.000 1.106 44 F CA 0.718 58.569 58.000 -0.248 0.000 1.333 44 F CB 0.519 38.966 39.000 -0.922 0.000 0.996 44 F HN 0.275 nan 8.300 nan 0.000 0.608 45 H N 2.918 122.153 119.070 0.274 0.000 2.646 45 H HA 0.743 5.299 4.556 -0.000 0.000 0.325 45 H C -0.082 175.491 175.328 0.409 0.000 1.075 45 H CA -0.554 55.651 56.048 0.261 0.000 1.421 45 H CB 0.274 30.143 29.762 0.179 0.000 1.461 45 H HN 0.750 nan 8.280 nan 0.000 0.525 46 A N 1.509 124.527 122.820 0.330 0.000 2.415 46 A HA 0.624 4.944 4.320 -0.000 0.000 0.294 46 A C 0.170 177.836 177.584 0.137 0.000 1.019 46 A CA 0.025 52.208 52.037 0.244 0.000 0.603 46 A CB 0.465 19.671 19.000 0.342 0.000 1.382 46 A HN 1.698 nan 8.150 nan 0.000 0.483 47 G N -1.608 107.231 108.800 0.065 0.000 2.660 47 G HA2 0.362 4.322 3.960 -0.000 0.000 0.215 47 G HA3 0.362 4.322 3.960 -0.000 0.000 0.215 47 G C 1.156 176.076 174.900 0.033 0.000 1.345 47 G CA 1.135 46.254 45.100 0.031 0.000 0.877 47 G HN 2.399 nan 8.290 nan 0.000 0.549 48 A N 0.108 122.939 122.820 0.018 0.000 2.139 48 A HA 0.062 4.382 4.320 -0.000 0.000 0.221 48 A C 1.387 178.995 177.584 0.039 0.000 1.159 48 A CA 2.532 54.582 52.037 0.021 0.000 0.662 48 A CB -0.694 18.310 19.000 0.007 0.000 0.796 48 A HN 1.821 nan 8.150 nan 0.000 0.463 49 N N -2.166 116.560 118.700 0.044 0.000 3.100 49 N HA 0.507 5.247 4.740 -0.000 0.000 0.344 49 N C 0.259 175.853 175.510 0.140 0.000 1.413 49 N CA 0.415 53.511 53.050 0.076 0.000 0.752 49 N CB 1.608 40.088 38.487 -0.012 0.000 1.519 49 N HN 0.429 nan 8.380 nan 0.000 0.620 50 V N -5.290 114.750 119.914 0.210 0.000 5.547 50 V HA 0.311 4.431 4.120 -0.000 0.000 0.110 50 V C 1.679 177.943 176.094 0.284 0.000 1.177 50 V CA 0.546 63.003 62.300 0.262 0.000 0.832 50 V CB -1.630 30.344 31.823 0.251 0.000 1.026 50 V HN 0.877 nan 8.190 nan 0.000 0.686 51 G N 0.550 109.560 108.800 0.349 0.000 3.133 51 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.357 51 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.357 51 G C 1.536 176.503 174.900 0.110 0.000 1.229 51 G CA 2.568 47.857 45.100 0.315 0.000 1.018 51 G HN 2.348 nan 8.290 nan 0.000 0.635 52 C N 1.846 121.198 119.300 0.086 0.000 3.727 52 C HA 0.071 4.531 4.460 -0.000 0.000 0.293 52 C C 1.795 176.741 174.990 -0.075 0.000 1.339 52 C CA 0.746 59.724 59.018 -0.067 0.000 2.150 52 C CB -2.038 25.470 27.740 -0.387 0.000 1.383 52 C HN 2.274 nan 8.230 nan 0.000 0.614 53 G N 1.953 110.740 108.800 -0.022 0.000 2.393 53 G HA2 0.212 4.172 3.960 -0.000 0.000 0.268 53 G HA3 0.212 4.172 3.960 -0.000 0.000 0.268 53 G C 0.909 175.743 174.900 -0.111 0.000 1.472 53 G CA 0.350 45.414 45.100 -0.060 0.000 1.059 53 G HN 0.826 nan 8.290 nan 0.000 0.555 54 R N 0.291 120.711 120.500 -0.132 0.000 2.082 54 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 54 R C 2.053 178.140 176.300 -0.356 0.000 1.136 54 R CA 1.626 57.601 56.100 -0.208 0.000 0.935 54 R CB -0.542 29.672 30.300 -0.145 0.000 0.842 54 R HN 0.654 nan 8.270 nan 0.000 0.430 55 D N 0.091 120.356 120.400 -0.224 0.000 2.379 55 D HA -0.146 4.494 4.640 -0.000 0.000 0.243 55 D C -0.104 176.112 176.300 -0.140 0.000 1.088 55 D CA 0.439 54.317 54.000 -0.204 0.000 0.925 55 D CB -0.413 40.336 40.800 -0.085 0.000 0.888 55 D HN 0.342 nan 8.370 nan 0.000 0.529 56 H N -2.074 116.950 119.070 -0.077 0.000 3.179 56 H HA -0.153 4.403 4.556 -0.000 0.000 0.250 56 H C -0.365 174.915 175.328 -0.080 0.000 1.142 56 H CA 1.092 57.075 56.048 -0.108 0.000 1.165 56 H CB -2.606 27.090 29.762 -0.108 0.000 1.253 56 H HN 0.239 nan 8.280 nan 0.000 0.325 57 T N 3.191 117.771 114.554 0.043 0.000 2.884 57 T HA 0.219 4.569 4.350 -0.000 0.000 0.298 57 T C 1.233 175.964 174.700 0.052 0.000 0.998 57 T CA -0.788 61.335 62.100 0.039 0.000 1.124 57 T CB 1.070 69.958 68.868 0.033 0.000 0.931 57 T HN 0.061 nan 8.240 nan 0.000 0.531 58 L N 5.449 126.696 121.223 0.040 0.000 2.415 58 L HA 0.134 4.474 4.340 -0.000 0.000 0.269 58 L C 1.400 178.305 176.870 0.057 0.000 1.244 58 L CA 0.062 54.933 54.840 0.053 0.000 1.113 58 L CB -1.984 40.079 42.059 0.006 0.000 1.352 58 L HN 0.718 nan 8.230 nan 0.000 0.433 59 F N 3.824 123.772 119.950 -0.005 0.000 2.079 59 F HA -0.274 4.253 4.527 -0.000 0.000 0.296 59 F C 1.382 177.187 175.800 0.008 0.000 1.084 59 F CA 1.024 59.024 58.000 0.000 0.000 1.236 59 F CB 0.089 39.090 39.000 0.002 0.000 0.984 59 F HN 0.673 nan 8.300 nan 0.000 0.488 60 A N 0.270 122.783 122.820 -0.512 0.000 2.012 60 A HA -0.115 4.205 4.320 -0.000 0.000 0.504 60 A C 0.375 177.315 177.584 -1.073 0.000 0.596 60 A CA 0.465 52.157 52.037 -0.575 0.000 0.413 60 A CB -1.785 16.983 19.000 -0.386 0.000 2.918 60 A HN 0.644 nan 8.150 nan 0.000 0.406 61 K N 1.845 121.987 120.400 -0.429 0.000 3.018 61 K HA 0.705 5.025 4.320 -0.000 0.000 0.341 61 K C 1.591 178.120 176.600 -0.118 0.000 1.018 61 K CA 0.576 56.791 56.287 -0.119 0.000 1.146 61 K CB -0.204 32.387 32.500 0.152 0.000 1.160 61 K HN 2.028 nan 8.250 nan 0.000 0.471 62 A N 1.249 124.075 122.820 0.011 0.000 2.645 62 A HA -0.113 4.207 4.320 -0.000 0.000 0.233 62 A C -0.134 177.433 177.584 -0.029 0.000 1.100 62 A CA 0.369 52.409 52.037 0.005 0.000 0.793 62 A CB -0.496 18.519 19.000 0.025 0.000 1.028 62 A HN 0.566 nan 8.150 nan 0.000 0.516 63 D N -0.388 120.002 120.400 -0.017 0.000 2.325 63 D HA 0.419 5.059 4.640 -0.000 0.000 0.237 63 D C 0.844 177.134 176.300 -0.016 0.000 1.328 63 D CA 1.863 55.850 54.000 -0.020 0.000 0.918 63 D CB 0.285 41.078 40.800 -0.013 0.000 1.156 63 D HN 1.233 nan 8.370 nan 0.000 0.485 64 G N -0.736 108.056 108.800 -0.013 0.000 2.280 64 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.277 64 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.277 64 G C -0.682 174.219 174.900 0.002 0.000 1.288 64 G CA -0.590 44.506 45.100 -0.006 0.000 1.075 64 G HN 0.418 nan 8.290 nan 0.000 0.480 65 K N -1.462 118.945 120.400 0.012 0.000 2.642 65 K HA 0.800 5.120 4.320 -0.000 0.000 0.273 65 K C -0.565 176.054 176.600 0.033 0.000 1.029 65 K CA -0.632 55.674 56.287 0.032 0.000 1.071 65 K CB 1.355 33.877 32.500 0.036 0.000 1.451 65 K HN 0.409 nan 8.250 nan 0.000 0.559 66 V N 1.232 121.180 119.914 0.056 0.000 2.709 66 V HA 0.179 4.299 4.120 -0.000 0.000 0.308 66 V C 0.153 176.286 176.094 0.065 0.000 1.062 66 V CA -0.551 61.767 62.300 0.029 0.000 0.901 66 V CB 1.739 33.594 31.823 0.055 0.000 1.003 66 V HN 0.667 nan 8.190 nan 0.000 0.425 67 K N 2.661 123.080 120.400 0.030 0.000 2.286 67 K HA 0.414 4.734 4.320 -0.000 0.000 0.203 67 K C -0.021 176.707 176.600 0.214 0.000 1.078 67 K CA 0.217 56.560 56.287 0.093 0.000 0.957 67 K CB 0.040 32.572 32.500 0.054 0.000 1.018 67 K HN 0.397 nan 8.250 nan 0.000 0.484 68 F N 1.639 121.622 119.950 0.055 0.000 2.448 68 F HA -0.226 4.301 4.527 -0.000 0.000 0.366 68 F C -0.018 175.822 175.800 0.066 0.000 1.110 68 F CA 0.435 58.470 58.000 0.059 0.000 1.228 68 F CB -1.106 37.918 39.000 0.040 0.000 1.732 68 F HN 0.194 nan 8.300 nan 0.000 0.795 69 E N -0.148 120.196 120.200 0.241 0.000 3.466 69 E HA 0.748 5.098 4.350 -0.000 0.000 0.265 69 E C -0.357 176.377 176.600 0.223 0.000 1.291 69 E CA -0.538 55.975 56.400 0.190 0.000 1.226 69 E CB 1.645 31.422 29.700 0.129 0.000 1.404 69 E HN 0.183 nan 8.360 nan 0.000 0.697 70 V N 1.479 121.508 119.914 0.192 0.000 4.414 70 V HA 0.177 4.297 4.120 -0.000 0.000 0.281 70 V C -1.738 174.444 176.094 0.148 0.000 0.943 70 V CA -0.259 62.167 62.300 0.210 0.000 1.430 70 V CB 0.377 32.283 31.823 0.139 0.000 0.637 70 V HN 0.453 nan 8.190 nan 0.000 0.476 71 K N 2.359 122.846 120.400 0.146 0.000 2.312 71 K HA 1.016 5.336 4.320 -0.000 0.000 0.236 71 K C 0.361 176.955 176.600 -0.009 0.000 1.079 71 K CA 0.388 56.667 56.287 -0.013 0.000 0.900 71 K CB 1.541 33.946 32.500 -0.159 0.000 1.297 71 K HN 1.680 nan 8.250 nan 0.000 0.498 72 G N 0.988 109.740 108.800 -0.081 0.000 2.825 72 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.684 72 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.684 72 G C -2.502 172.407 174.900 0.015 0.000 1.528 72 G CA -1.034 44.029 45.100 -0.061 0.000 0.963 72 G HN 0.363 nan 8.290 nan 0.000 0.577 73 P HA 0.246 nan 4.420 nan 0.000 0.270 73 P C 0.769 178.089 177.300 0.033 0.000 1.221 73 P CA 0.660 63.769 63.100 0.014 0.000 0.788 73 P CB 0.149 31.851 31.700 0.003 0.000 0.904 74 K N 0.626 121.044 120.400 0.030 0.000 3.529 74 K HA -0.377 3.943 4.320 -0.000 0.000 0.313 74 K C 1.096 177.723 176.600 0.045 0.000 1.316 74 K CA 1.153 57.461 56.287 0.034 0.000 0.988 74 K CB -1.774 30.747 32.500 0.034 0.000 1.252 74 K HN 0.831 nan 8.250 nan 0.000 0.438 75 N N -0.050 118.688 118.700 0.063 0.000 1.922 75 N HA -0.428 4.312 4.740 -0.000 0.000 0.219 75 N C 0.597 176.179 175.510 0.121 0.000 0.931 75 N CA 2.596 55.699 53.050 0.088 0.000 3.603 75 N CB -0.628 37.896 38.487 0.061 0.000 0.737 75 N HN 0.318 nan 8.380 nan 0.000 0.353 76 R N 0.339 120.868 120.500 0.049 0.000 3.869 76 R HA -0.237 4.103 4.340 -0.000 0.000 0.424 76 R C 1.313 177.587 176.300 -0.043 0.000 0.241 76 R CA 2.366 58.436 56.100 -0.050 0.000 1.351 76 R CB -1.636 28.448 30.300 -0.359 0.000 0.979 76 R HN 0.691 nan 8.270 nan 0.000 0.572 77 K N -2.209 118.065 120.400 -0.209 0.000 2.997 77 K HA 0.340 4.660 4.320 -0.000 0.000 0.259 77 K C -0.940 175.744 176.600 0.139 0.000 2.334 77 K CA 0.733 57.023 56.287 0.006 0.000 1.377 77 K CB 0.200 32.717 32.500 0.029 0.000 2.602 77 K HN 0.307 nan 8.250 nan 0.000 0.425 78 F N 1.007 121.057 119.950 0.166 0.000 2.117 78 F HA -0.140 4.387 4.527 0.000 0.000 0.474 78 F C -0.444 175.388 175.800 0.053 0.000 1.237 78 F CA 0.280 58.338 58.000 0.097 0.000 1.530 78 F CB -0.965 38.037 39.000 0.003 0.000 2.435 78 F HN 0.050 nan 8.300 nan 0.000 0.727 79 I N 3.597 124.252 120.570 0.141 0.000 2.442 79 I HA 0.245 4.415 4.170 -0.000 0.000 0.279 79 I C 0.276 176.356 176.117 -0.062 0.000 1.081 79 I CA -0.451 60.793 61.300 -0.093 0.000 1.197 79 I CB 0.547 38.362 38.000 -0.308 0.000 1.394 79 I HN 0.530 nan 8.210 nan 0.000 0.488 80 S N 5.757 121.451 115.700 -0.009 0.000 2.585 80 S HA 0.525 4.995 4.470 -0.000 0.000 0.273 80 S C 0.198 174.772 174.600 -0.042 0.000 1.339 80 S CA -0.637 57.561 58.200 -0.004 0.000 1.028 80 S CB 1.428 64.637 63.200 0.015 0.000 0.906 80 S HN 0.618 nan 8.310 nan 0.000 0.528 81 I N -1.884 118.669 120.570 -0.028 0.000 2.976 81 I HA 0.375 4.545 4.170 -0.000 0.000 0.328 81 I C 0.059 176.170 176.117 -0.010 0.000 1.396 81 I CA -0.902 60.379 61.300 -0.031 0.000 0.869 81 I CB -0.083 37.886 38.000 -0.052 0.000 2.156 81 I HN 0.760 nan 8.210 nan 0.000 0.595 82 E N 2.067 122.267 120.200 0.000 0.000 2.447 82 E HA 0.470 4.820 4.350 -0.000 0.000 0.259 82 E C 0.199 176.803 176.600 0.006 0.000 1.196 82 E CA -0.365 56.038 56.400 0.004 0.000 0.995 82 E CB 0.558 30.263 29.700 0.008 0.000 0.974 82 E HN 0.519 nan 8.360 nan 0.000 0.465 83 A N 1.099 123.922 122.820 0.005 0.000 2.264 83 A HA 0.234 4.554 4.320 -0.000 0.000 0.304 83 A C 0.273 177.861 177.584 0.007 0.000 1.100 83 A CA -0.736 51.304 52.037 0.005 0.000 0.839 83 A CB 0.367 19.369 19.000 0.003 0.000 1.121 83 A HN 0.741 nan 8.150 nan 0.000 0.496 84 E N 0.000 120.204 120.200 0.006 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.405 56.400 0.008 0.000 0.976 84 E CB 0.000 29.703 29.700 0.005 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440