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 3klw_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTLELSARVL ECGAXRHTPA GLPALELLLV HESEVXXXXX XRRVELTISA DATA SEQUENCE VALGDLALLL ADTPLGTEXQ VQGFLAPARK DSVKVKLHLQ QARRI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.572 175.510 0.104 0.000 1.280 2 N CA 0.000 53.086 53.050 0.059 0.000 0.885 2 N CB 0.000 38.522 38.487 0.059 0.000 1.341 3 T N 2.470 117.070 114.554 0.076 0.000 3.011 3 T HA 0.454 4.804 4.350 -0.001 0.000 0.303 3 T C -1.186 173.541 174.700 0.044 0.000 0.997 3 T CA -0.395 61.751 62.100 0.075 0.000 1.007 3 T CB 1.377 70.277 68.868 0.054 0.000 1.017 3 T HN 0.350 nan 8.240 nan 0.000 0.443 4 L N 3.375 124.620 121.223 0.035 0.000 2.313 4 L HA 0.636 4.975 4.340 -0.001 0.000 0.283 4 L C -0.523 176.339 176.870 -0.012 0.000 1.013 4 L CA -0.153 54.688 54.840 0.002 0.000 0.816 4 L CB 1.166 43.220 42.059 -0.009 0.000 1.236 4 L HN 0.565 nan 8.230 nan 0.000 0.419 5 E N 5.288 125.473 120.200 -0.025 0.000 2.171 5 E HA 0.608 4.957 4.350 -0.001 0.000 0.271 5 E C -1.569 174.997 176.600 -0.057 0.000 0.916 5 E CA -0.763 55.620 56.400 -0.028 0.000 0.774 5 E CB 2.607 32.296 29.700 -0.018 0.000 1.128 5 E HN 0.499 nan 8.360 nan 0.000 0.403 6 L N 1.737 122.928 121.223 -0.052 0.000 2.513 6 L HA 0.297 4.637 4.340 -0.001 0.000 0.261 6 L C -1.075 175.789 176.870 -0.011 0.000 0.945 6 L CA -0.326 54.465 54.840 -0.081 0.000 0.848 6 L CB 2.225 44.223 42.059 -0.102 0.000 1.334 6 L HN 0.569 nan 8.230 nan 0.000 0.407 7 S N 3.329 119.061 115.700 0.052 0.000 2.541 7 S HA 1.019 5.488 4.470 -0.001 0.000 0.283 7 S C -0.307 174.423 174.600 0.217 0.000 1.196 7 S CA 0.097 58.370 58.200 0.121 0.000 1.062 7 S CB 1.799 65.079 63.200 0.134 0.000 1.009 7 S HN 1.343 nan 8.310 nan 0.000 0.502 8 A N 1.693 124.582 122.820 0.115 0.000 2.586 8 A HA 0.775 5.094 4.320 -0.001 0.000 0.290 8 A C -0.938 176.667 177.584 0.035 0.000 1.086 8 A CA -1.089 51.004 52.037 0.094 0.000 0.665 8 A CB 1.156 20.202 19.000 0.076 0.000 1.279 8 A HN 1.030 nan 8.150 nan 0.000 0.423 9 R N 0.438 120.949 120.500 0.018 0.000 2.664 9 R HA 0.663 5.002 4.340 -0.001 0.000 0.286 9 R C -1.465 174.836 176.300 0.001 0.000 0.967 9 R CA -0.464 55.638 56.100 0.002 0.000 0.933 9 R CB 1.592 31.887 30.300 -0.008 0.000 1.146 9 R HN 0.511 nan 8.270 nan 0.000 0.468 10 V N 6.392 126.304 119.914 -0.004 0.000 2.387 10 V HA 0.019 4.139 4.120 -0.001 0.000 0.260 10 V C 0.953 177.042 176.094 -0.008 0.000 1.054 10 V CA -0.046 62.250 62.300 -0.007 0.000 0.967 10 V CB 0.819 32.636 31.823 -0.010 0.000 1.036 10 V HN 0.772 nan 8.190 nan 0.000 0.481 11 L N 4.699 125.918 121.223 -0.008 0.000 2.249 11 L HA 0.317 4.657 4.340 -0.001 0.000 0.207 11 L C 0.838 177.702 176.870 -0.009 0.000 1.090 11 L CA 1.484 56.319 54.840 -0.008 0.000 0.802 11 L CB 0.129 42.184 42.059 -0.007 0.000 0.947 11 L HN 0.689 nan 8.230 nan 0.000 0.453 12 E N -1.764 118.429 120.200 -0.012 0.000 2.343 12 E HA 0.303 4.653 4.350 -0.001 0.000 0.278 12 E C -1.777 174.813 176.600 -0.016 0.000 0.910 12 E CA -0.534 55.859 56.400 -0.013 0.000 0.757 12 E CB 2.160 31.852 29.700 -0.013 0.000 1.218 12 E HN -0.014 nan 8.360 nan 0.000 0.435 13 C N 3.234 122.526 119.300 -0.014 0.000 2.383 13 C HA 0.693 5.153 4.460 -0.001 0.000 0.330 13 C C 0.726 175.708 174.990 -0.014 0.000 1.168 13 C CA -0.213 58.795 59.018 -0.016 0.000 1.374 13 C CB -0.578 27.154 27.740 -0.014 0.000 2.014 13 C HN 0.908 nan 8.230 nan 0.000 0.439 14 G N 3.434 112.225 108.800 -0.016 0.000 2.653 14 G HA2 0.553 4.513 3.960 -0.001 0.000 0.265 14 G HA3 0.553 4.513 3.960 -0.001 0.000 0.265 14 G C 0.305 175.201 174.900 -0.006 0.000 1.237 14 G CA 0.362 45.455 45.100 -0.012 0.000 0.946 14 G HN 1.310 nan 8.290 nan 0.000 0.522 18 H N 0.499 119.571 119.070 0.003 0.000 2.966 18 H HA 0.317 4.872 4.556 -0.001 0.000 0.347 18 H C -0.726 174.607 175.328 0.009 0.000 1.048 18 H CA 0.264 56.316 56.048 0.006 0.000 1.295 18 H CB 2.075 31.840 29.762 0.006 0.000 1.744 18 H HN 0.854 nan 8.280 nan 0.000 0.513 19 T N 0.208 114.803 114.554 0.068 0.000 2.701 19 T HA 0.090 4.440 4.350 -0.001 0.000 0.303 19 T C -1.442 173.300 174.700 0.069 0.000 1.030 19 T CA -1.332 60.800 62.100 0.054 0.000 1.010 19 T CB 0.622 69.508 68.868 0.030 0.000 1.007 19 T HN 0.300 nan 8.240 nan 0.000 0.532 20 P HA 0.080 nan 4.420 nan 0.000 0.223 20 P C 0.931 178.257 177.300 0.045 0.000 1.144 20 P CA 0.889 64.015 63.100 0.044 0.000 0.783 20 P CB -0.216 31.503 31.700 0.032 0.000 0.771 21 A N -1.072 121.776 122.820 0.046 0.000 2.337 21 A HA 0.485 4.805 4.320 -0.001 0.000 0.227 21 A C 1.637 179.258 177.584 0.062 0.000 1.259 21 A CA 0.512 52.575 52.037 0.043 0.000 0.870 21 A CB -1.151 17.869 19.000 0.032 0.000 0.927 21 A HN 0.225 nan 8.150 nan 0.000 0.497 22 G N -1.367 107.493 108.800 0.099 0.000 2.168 22 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.263 22 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.263 22 G C 0.062 175.060 174.900 0.165 0.000 0.977 22 G CA 0.412 45.621 45.100 0.183 0.000 0.659 22 G HN 0.671 nan 8.290 nan 0.000 0.533 23 L N 1.810 123.052 121.223 0.032 0.000 2.331 23 L HA 0.569 4.909 4.340 -0.001 0.000 0.278 23 L C -1.794 174.906 176.870 -0.283 0.000 1.106 23 L CA -2.156 52.638 54.840 -0.076 0.000 0.824 23 L CB 0.595 42.634 42.059 -0.034 0.000 1.142 23 L HN -0.119 nan 8.230 nan 0.000 0.443 24 P HA 0.242 nan 4.420 nan 0.000 0.267 24 P C -1.450 175.694 177.300 -0.261 0.000 1.205 24 P CA -0.012 62.748 63.100 -0.567 0.000 0.765 24 P CB 0.777 32.281 31.700 -0.327 0.000 0.828 25 A N 3.567 126.267 122.820 -0.201 0.000 2.422 25 A HA 0.741 5.061 4.320 -0.001 0.000 0.302 25 A C -1.657 175.888 177.584 -0.065 0.000 1.041 25 A CA -0.576 51.403 52.037 -0.096 0.000 0.708 25 A CB 0.967 19.932 19.000 -0.058 0.000 1.257 25 A HN 0.509 nan 8.150 nan 0.000 0.414 26 L N 0.875 122.062 121.223 -0.060 0.000 2.422 26 L HA 0.655 4.995 4.340 -0.001 0.000 0.264 26 L C -0.835 175.998 176.870 -0.061 0.000 0.984 26 L CA -0.030 54.781 54.840 -0.050 0.000 0.819 26 L CB 2.092 44.123 42.059 -0.047 0.000 1.330 26 L HN 0.708 nan 8.230 nan 0.000 0.410 27 E N 3.886 124.056 120.200 -0.051 0.000 2.176 27 E HA 0.557 4.906 4.350 -0.001 0.000 0.267 27 E C -1.570 174.999 176.600 -0.052 0.000 0.893 27 E CA -0.511 55.852 56.400 -0.062 0.000 0.761 27 E CB 1.838 31.508 29.700 -0.050 0.000 1.133 27 E HN 0.465 nan 8.360 nan 0.000 0.409 28 L N 2.285 123.471 121.223 -0.061 0.000 2.279 28 L HA 0.531 4.871 4.340 -0.001 0.000 0.262 28 L C -0.756 176.087 176.870 -0.045 0.000 1.019 28 L CA -0.966 53.847 54.840 -0.046 0.000 0.823 28 L CB 0.917 42.949 42.059 -0.045 0.000 1.358 28 L HN 0.341 nan 8.230 nan 0.000 0.432 29 L N 1.767 122.971 121.223 -0.032 0.000 2.349 29 L HA 0.656 4.995 4.340 -0.001 0.000 0.278 29 L C -1.263 175.596 176.870 -0.018 0.000 0.996 29 L CA -0.087 54.737 54.840 -0.026 0.000 0.825 29 L CB 1.113 43.160 42.059 -0.019 0.000 1.243 29 L HN 0.386 nan 8.230 nan 0.000 0.412 30 L N 5.399 126.613 121.223 -0.016 0.000 2.334 30 L HA 0.762 5.101 4.340 -0.001 0.000 0.273 30 L C -0.856 176.023 176.870 0.014 0.000 1.013 30 L CA -1.089 53.749 54.840 -0.002 0.000 0.816 30 L CB 2.081 44.138 42.059 -0.004 0.000 1.278 30 L HN 0.250 nan 8.230 nan 0.000 0.431 31 V N 0.553 120.482 119.914 0.026 0.000 2.531 31 V HA 0.352 4.471 4.120 -0.001 0.000 0.301 31 V C -1.071 175.063 176.094 0.068 0.000 1.034 31 V CA -0.585 61.737 62.300 0.037 0.000 0.865 31 V CB 1.855 33.684 31.823 0.010 0.000 0.995 31 V HN 0.722 nan 8.190 nan 0.000 0.424 32 H N 3.391 122.455 119.070 -0.011 0.000 2.524 32 H HA 0.639 5.195 4.556 -0.001 0.000 0.353 32 H C -0.733 174.591 175.328 -0.007 0.000 1.136 32 H CA -0.457 55.586 56.048 -0.009 0.000 1.193 32 H CB 1.670 31.427 29.762 -0.008 0.000 1.558 32 H HN 0.542 nan 8.280 nan 0.000 0.515 33 E N 2.413 122.263 120.200 -0.584 0.000 2.166 33 E HA 0.327 4.677 4.350 -0.001 0.000 0.275 33 E C -0.800 175.568 176.600 -0.387 0.000 0.941 33 E CA -0.520 55.675 56.400 -0.342 0.000 0.784 33 E CB 1.838 31.406 29.700 -0.220 0.000 1.115 33 E HN 0.696 nan 8.360 nan 0.000 0.399 34 S N 2.091 117.713 115.700 -0.129 0.000 2.627 34 S HA 0.576 5.046 4.470 -0.001 0.000 0.283 34 S C -0.518 174.073 174.600 -0.016 0.000 1.127 34 S CA -0.961 57.219 58.200 -0.034 0.000 0.863 34 S CB 2.294 65.544 63.200 0.084 0.000 1.121 34 S HN 0.175 nan 8.310 nan 0.000 0.479 35 E N 1.690 121.889 120.200 -0.002 0.000 2.191 35 E HA 0.495 4.844 4.350 -0.001 0.000 0.274 35 E C 0.716 177.320 176.600 0.007 0.000 0.948 35 E CA -0.407 55.992 56.400 -0.002 0.000 0.802 35 E CB 1.623 31.320 29.700 -0.005 0.000 1.137 35 E HN 1.386 nan 8.360 nan 0.000 0.397 44 R N 0.523 121.021 120.500 -0.004 0.000 2.755 44 R HA 0.353 4.693 4.340 -0.001 0.000 0.268 44 R C -0.703 175.594 176.300 -0.005 0.000 1.295 44 R CA -0.622 55.473 56.100 -0.008 0.000 1.379 44 R CB 0.497 30.791 30.300 -0.011 0.000 1.170 44 R HN 0.178 nan 8.270 nan 0.000 0.584 45 V N 2.541 122.455 119.914 -0.000 0.000 2.425 45 V HA -0.013 4.107 4.120 -0.001 0.000 0.276 45 V C 0.498 176.598 176.094 0.010 0.000 1.017 45 V CA 0.295 62.602 62.300 0.011 0.000 1.062 45 V CB 0.160 31.998 31.823 0.024 0.000 0.997 45 V HN 0.760 nan 8.190 nan 0.000 0.476 46 E N 4.846 125.054 120.200 0.013 0.000 2.149 46 E HA 0.420 4.770 4.350 -0.001 0.000 0.255 46 E C -0.955 175.665 176.600 0.034 0.000 0.888 46 E CA -0.872 55.537 56.400 0.014 0.000 0.742 46 E CB 1.340 31.042 29.700 0.002 0.000 1.164 46 E HN 0.627 nan 8.360 nan 0.000 0.422 47 L N 5.177 126.440 121.223 0.068 0.000 2.278 47 L HA 0.359 4.698 4.340 -0.001 0.000 0.287 47 L C -0.408 176.497 176.870 0.058 0.000 1.072 47 L CA 0.161 55.044 54.840 0.072 0.000 0.819 47 L CB 1.085 43.210 42.059 0.111 0.000 1.176 47 L HN 0.548 nan 8.230 nan 0.000 0.435 48 T N 3.405 117.977 114.554 0.030 0.000 2.824 48 T HA 0.779 5.128 4.350 -0.001 0.000 0.280 48 T C -0.314 174.391 174.700 0.007 0.000 0.995 48 T CA -0.555 61.556 62.100 0.018 0.000 1.009 48 T CB 1.054 69.928 68.868 0.009 0.000 0.955 48 T HN 0.463 nan 8.240 nan 0.000 0.452 49 I N 2.003 122.572 120.570 -0.002 0.000 2.571 49 I HA 0.305 4.475 4.170 -0.001 0.000 0.289 49 I C -0.131 175.967 176.117 -0.032 0.000 1.115 49 I CA -0.733 60.557 61.300 -0.017 0.000 1.045 49 I CB 2.614 40.600 38.000 -0.022 0.000 1.238 49 I HN 0.643 nan 8.210 nan 0.000 0.424 50 S N 4.335 120.011 115.700 -0.041 0.000 2.523 50 S HA 0.725 5.194 4.470 -0.001 0.000 0.275 50 S C -0.045 174.496 174.600 -0.098 0.000 1.281 50 S CA -0.518 57.646 58.200 -0.059 0.000 1.050 50 S CB 1.109 64.276 63.200 -0.054 0.000 0.937 50 S HN 0.649 nan 8.310 nan 0.000 0.492 51 A N 2.647 125.399 122.820 -0.112 0.000 2.380 51 A HA 0.822 5.141 4.320 -0.001 0.000 0.315 51 A C -0.480 176.985 177.584 -0.199 0.000 1.101 51 A CA -0.845 51.093 52.037 -0.165 0.000 0.771 51 A CB 1.129 20.054 19.000 -0.125 0.000 1.287 51 A HN 0.929 nan 8.150 nan 0.000 0.436 52 V N -1.064 118.668 119.914 -0.303 0.000 2.487 52 V HA 0.897 5.017 4.120 -0.001 0.000 0.298 52 V C -0.019 175.942 176.094 -0.221 0.000 1.028 52 V CA -0.418 61.714 62.300 -0.280 0.000 0.860 52 V CB 0.875 32.457 31.823 -0.402 0.000 0.991 52 V HN 1.664 nan 8.190 nan 0.000 0.427 53 A N 4.936 127.676 122.820 -0.133 0.000 2.342 53 A HA 0.937 5.257 4.320 -0.001 0.000 0.323 53 A C -1.083 176.462 177.584 -0.065 0.000 1.125 53 A CA -0.614 51.369 52.037 -0.090 0.000 0.785 53 A CB 1.461 20.419 19.000 -0.071 0.000 1.221 53 A HN 0.904 nan 8.150 nan 0.000 0.463 54 L N 1.479 122.678 121.223 -0.041 0.000 2.319 54 L HA 0.788 5.128 4.340 -0.001 0.000 0.267 54 L C 1.254 178.104 176.870 -0.032 0.000 1.011 54 L CA 1.325 56.146 54.840 -0.031 0.000 0.818 54 L CB 1.492 43.556 42.059 0.009 0.000 1.316 54 L HN 1.487 nan 8.230 nan 0.000 0.432 55 G N 1.941 110.711 108.800 -0.049 0.000 2.651 55 G HA2 -0.455 3.505 3.960 -0.001 0.000 0.315 55 G HA3 -0.455 3.505 3.960 -0.001 0.000 0.315 55 G C 0.806 175.683 174.900 -0.039 0.000 1.258 55 G CA 0.934 46.008 45.100 -0.043 0.000 1.002 55 G HN 0.718 nan 8.290 nan 0.000 0.551 56 D N -0.001 120.387 120.400 -0.020 0.000 2.149 56 D HA -0.003 4.637 4.640 -0.001 0.000 0.198 56 D C 2.701 178.991 176.300 -0.017 0.000 0.990 56 D CA 1.537 55.528 54.000 -0.014 0.000 0.839 56 D CB -0.159 40.639 40.800 -0.005 0.000 0.948 56 D HN 0.364 nan 8.370 nan 0.000 0.460 57 L N -0.138 121.074 121.223 -0.018 0.000 2.083 57 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 57 L C 2.474 179.325 176.870 -0.030 0.000 1.083 57 L CA 0.971 55.797 54.840 -0.022 0.000 0.752 57 L CB -0.473 41.572 42.059 -0.023 0.000 0.899 57 L HN 0.077 nan 8.230 nan 0.000 0.433 58 A N 0.276 123.072 122.820 -0.040 0.000 1.902 58 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 58 A C 2.223 179.786 177.584 -0.034 0.000 1.181 58 A CA 1.373 53.382 52.037 -0.047 0.000 0.623 58 A CB -0.620 18.339 19.000 -0.069 0.000 0.818 58 A HN 0.370 nan 8.150 nan 0.000 0.443 59 L N -1.200 120.006 121.223 -0.029 0.000 2.093 59 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 59 L C 2.566 179.430 176.870 -0.010 0.000 1.085 59 L CA 1.102 55.933 54.840 -0.015 0.000 0.755 59 L CB -0.561 41.492 42.059 -0.009 0.000 0.904 59 L HN 0.467 nan 8.230 nan 0.000 0.435 60 L N -0.093 121.123 121.223 -0.013 0.000 2.056 60 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 60 L C 2.183 179.046 176.870 -0.012 0.000 1.078 60 L CA 1.764 56.598 54.840 -0.010 0.000 0.749 60 L CB -0.185 41.868 42.059 -0.011 0.000 0.901 60 L HN 0.113 nan 8.230 nan 0.000 0.433 61 L N -0.357 120.856 121.223 -0.017 0.000 2.446 61 L HA 0.222 4.562 4.340 -0.001 0.000 0.219 61 L C 1.290 178.151 176.870 -0.016 0.000 1.116 61 L CA 0.042 54.871 54.840 -0.018 0.000 0.844 61 L CB -0.613 41.431 42.059 -0.026 0.000 0.970 61 L HN 0.232 nan 8.230 nan 0.000 0.457 62 A N 0.321 123.132 122.820 -0.014 0.000 2.565 62 A HA -0.028 4.292 4.320 -0.001 0.000 0.237 62 A C 0.553 178.134 177.584 -0.005 0.000 1.053 62 A CA 0.151 52.182 52.037 -0.009 0.000 0.755 62 A CB -0.114 18.883 19.000 -0.004 0.000 0.980 62 A HN 0.526 nan 8.150 nan 0.000 0.506 63 D N 0.493 120.891 120.400 -0.004 0.000 2.837 63 D HA -0.122 4.517 4.640 -0.001 0.000 0.230 63 D C 0.013 176.310 176.300 -0.005 0.000 1.152 63 D CA 1.856 55.854 54.000 -0.003 0.000 0.736 63 D CB -2.020 38.780 40.800 0.000 0.000 1.084 63 D HN 0.641 nan 8.370 nan 0.000 0.429 64 T N 1.486 116.035 114.554 -0.007 0.000 2.870 64 T HA 0.304 4.653 4.350 -0.001 0.000 0.300 64 T C -2.020 172.676 174.700 -0.007 0.000 0.989 64 T CA -0.754 61.341 62.100 -0.007 0.000 1.139 64 T CB 1.140 70.002 68.868 -0.010 0.000 0.920 64 T HN -0.066 nan 8.240 nan 0.000 0.537 65 P HA 0.131 nan 4.420 nan 0.000 0.268 65 P C -0.032 177.265 177.300 -0.006 0.000 1.204 65 P CA -0.303 62.794 63.100 -0.005 0.000 0.768 65 P CB 0.346 32.044 31.700 -0.004 0.000 0.842 66 L N 2.000 123.220 121.223 -0.006 0.000 2.483 66 L HA 0.192 4.532 4.340 -0.001 0.000 0.276 66 L C 1.818 178.684 176.870 -0.007 0.000 1.213 66 L CA 0.730 55.566 54.840 -0.007 0.000 0.843 66 L CB -0.670 41.385 42.059 -0.007 0.000 1.107 66 L HN 0.804 nan 8.230 nan 0.000 0.487 67 G N 1.161 109.957 108.800 -0.007 0.000 2.241 67 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 67 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 67 G C 0.431 175.327 174.900 -0.007 0.000 0.998 67 G CA 0.127 45.222 45.100 -0.008 0.000 0.621 67 G HN 0.584 nan 8.290 nan 0.000 0.519 68 T N 3.049 117.599 114.554 -0.006 0.000 2.908 68 T HA 0.417 4.766 4.350 -0.001 0.000 0.301 68 T C 0.577 175.275 174.700 -0.003 0.000 1.019 68 T CA 0.334 62.431 62.100 -0.005 0.000 1.152 68 T CB 1.264 70.129 68.868 -0.005 0.000 0.966 68 T HN 0.364 nan 8.240 nan 0.000 0.540 72 V N -0.188 119.722 119.914 -0.007 0.000 3.001 72 V HA 0.973 5.093 4.120 -0.001 0.000 0.314 72 V C -1.046 175.037 176.094 -0.018 0.000 1.099 72 V CA -0.723 61.567 62.300 -0.017 0.000 0.989 72 V CB 2.153 33.959 31.823 -0.029 0.000 1.040 72 V HN 0.802 nan 8.190 nan 0.000 0.434 73 Q N 1.560 121.349 119.800 -0.018 0.000 2.377 73 Q HA 0.902 5.241 4.340 -0.001 0.000 0.279 73 Q C -0.641 175.352 176.000 -0.011 0.000 1.049 73 Q CA 0.406 56.203 55.803 -0.009 0.000 0.825 73 Q CB 1.891 30.632 28.738 0.006 0.000 1.401 73 Q HN 2.108 nan 8.270 nan 0.000 0.404 74 G N 0.938 109.739 108.800 0.002 0.000 2.325 74 G HA2 0.430 4.390 3.960 -0.001 0.000 0.295 74 G HA3 0.430 4.390 3.960 -0.001 0.000 0.295 74 G C -1.847 173.093 174.900 0.067 0.000 1.274 74 G CA -0.360 44.743 45.100 0.005 0.000 0.857 74 G HN 0.978 nan 8.290 nan 0.000 0.499 75 F N -0.560 119.425 119.950 0.058 0.000 2.507 75 F HA 0.889 5.416 4.527 -0.000 0.000 0.327 75 F C -0.396 175.458 175.800 0.090 0.000 1.068 75 F CA -1.564 56.465 58.000 0.048 0.000 0.965 75 F CB 1.343 40.354 39.000 0.019 0.000 1.192 75 F HN 0.382 nan 8.300 nan 0.000 0.476 76 L N 2.785 124.157 121.223 0.247 0.000 2.325 76 L HA 0.838 5.177 4.340 -0.001 0.000 0.279 76 L C -0.080 176.951 176.870 0.268 0.000 1.054 76 L CA -0.866 54.078 54.840 0.174 0.000 0.804 76 L CB 1.473 43.593 42.059 0.102 0.000 1.200 76 L HN 1.026 nan 8.230 nan 0.000 0.436 77 A N 4.151 127.113 122.820 0.236 0.000 2.587 77 A HA 0.817 5.136 4.320 -0.001 0.000 0.293 77 A C -2.784 174.889 177.584 0.148 0.000 1.087 77 A CA -1.321 50.830 52.037 0.190 0.000 0.692 77 A CB 1.779 20.873 19.000 0.157 0.000 1.291 77 A HN 0.406 nan 8.150 nan 0.000 0.407 78 P HA 0.226 nan 4.420 nan 0.000 0.269 78 P C 0.862 178.217 177.300 0.092 0.000 1.209 78 P CA 0.626 63.772 63.100 0.076 0.000 0.776 78 P CB 1.086 32.816 31.700 0.051 0.000 0.876 79 A N 3.837 126.698 122.820 0.067 0.000 1.978 79 A HA -0.139 4.180 4.320 -0.001 0.000 0.220 79 A C 1.196 178.816 177.584 0.060 0.000 1.170 79 A CA 1.445 53.519 52.037 0.060 0.000 0.636 79 A CB -0.505 18.514 19.000 0.032 0.000 0.810 79 A HN 0.791 nan 8.150 nan 0.000 0.448 80 R N -3.026 117.503 120.500 0.048 0.000 2.835 80 R HA 0.408 4.748 4.340 -0.001 0.000 0.271 80 R C -1.143 175.176 176.300 0.031 0.000 1.013 80 R CA -0.989 55.135 56.100 0.040 0.000 0.876 80 R CB 0.346 30.665 30.300 0.031 0.000 1.348 80 R HN -0.087 nan 8.270 nan 0.000 0.453 81 K N 1.418 121.833 120.400 0.025 0.000 2.437 81 K HA -0.068 4.251 4.320 -0.001 0.000 0.277 81 K C -0.556 176.054 176.600 0.017 0.000 1.073 81 K CA 1.462 57.760 56.287 0.019 0.000 1.105 81 K CB -0.063 32.446 32.500 0.015 0.000 0.881 81 K HN 0.631 nan 8.250 nan 0.000 0.475 82 D N 0.511 120.920 120.400 0.016 0.000 3.059 82 D HA -0.187 4.453 4.640 -0.001 0.000 0.220 82 D C -0.161 176.148 176.300 0.015 0.000 1.169 82 D CA 1.060 55.068 54.000 0.014 0.000 0.902 82 D CB -1.024 39.782 40.800 0.011 0.000 1.116 82 D HN 0.479 nan 8.370 nan 0.000 0.417 83 S N -0.352 115.359 115.700 0.019 0.000 2.576 83 S HA 0.256 4.726 4.470 -0.001 0.000 0.276 83 S C 1.126 175.737 174.600 0.019 0.000 1.339 83 S CA -0.029 58.183 58.200 0.019 0.000 1.039 83 S CB 1.967 65.180 63.200 0.023 0.000 0.902 83 S HN 0.115 nan 8.310 nan 0.000 0.516 84 V N 4.369 124.292 119.914 0.015 0.000 3.306 84 V HA 0.224 4.343 4.120 -0.001 0.000 0.264 84 V C 0.629 176.732 176.094 0.016 0.000 1.149 84 V CA 0.956 63.265 62.300 0.014 0.000 1.143 84 V CB -0.591 31.239 31.823 0.011 0.000 0.767 84 V HN 0.757 nan 8.190 nan 0.000 0.476 85 K N 0.492 120.902 120.400 0.017 0.000 2.098 85 K HA 0.560 4.879 4.320 -0.001 0.000 0.261 85 K C -0.502 176.112 176.600 0.024 0.000 0.987 85 K CA -0.320 55.977 56.287 0.016 0.000 0.916 85 K CB 2.005 34.512 32.500 0.012 0.000 1.039 85 K HN 0.203 nan 8.250 nan 0.000 0.455 86 V N -1.660 118.266 119.914 0.021 0.000 3.019 86 V HA 0.600 4.719 4.120 -0.001 0.000 0.317 86 V C -0.758 175.345 176.094 0.016 0.000 1.094 86 V CA -0.983 61.336 62.300 0.032 0.000 1.000 86 V CB 1.687 33.529 31.823 0.032 0.000 1.060 86 V HN 0.656 nan 8.190 nan 0.000 0.443 87 K N 1.752 122.169 120.400 0.028 0.000 2.422 87 K HA 0.610 4.930 4.320 -0.001 0.000 0.251 87 K C -1.744 174.815 176.600 -0.069 0.000 0.933 87 K CA -0.862 55.394 56.287 -0.051 0.000 0.798 87 K CB 2.459 34.894 32.500 -0.108 0.000 1.238 87 K HN 0.715 nan 8.250 nan 0.000 0.428 88 L N 3.816 124.944 121.223 -0.159 0.000 2.260 88 L HA 0.215 4.555 4.340 -0.001 0.000 0.289 88 L C -0.685 175.952 176.870 -0.387 0.000 1.057 88 L CA 0.115 54.844 54.840 -0.185 0.000 0.811 88 L CB 0.143 42.121 42.059 -0.135 0.000 1.184 88 L HN 0.534 nan 8.230 nan 0.000 0.429 89 H N 6.928 125.685 119.070 -0.521 0.000 2.911 89 H HA 0.221 4.777 4.556 -0.000 0.000 0.273 89 H C -0.321 174.686 175.328 -0.536 0.000 1.157 89 H CA -0.492 55.149 56.048 -0.679 0.000 1.402 89 H CB 0.486 29.384 29.762 -1.440 0.000 1.463 89 H HN 0.566 nan 8.280 nan 0.000 0.475 90 L N 3.094 124.163 121.223 -0.256 0.000 2.499 90 L HA -0.063 4.276 4.340 -0.001 0.000 0.273 90 L C 1.273 178.104 176.870 -0.066 0.000 1.195 90 L CA 0.536 55.293 54.840 -0.138 0.000 0.882 90 L CB 0.565 42.562 42.059 -0.104 0.000 1.133 90 L HN 0.588 nan 8.230 nan 0.000 0.483 91 Q N 1.611 121.400 119.800 -0.018 0.000 2.245 91 Q HA 0.221 4.561 4.340 -0.001 0.000 0.250 91 Q C -0.396 175.616 176.000 0.020 0.000 0.830 91 Q CA 0.122 55.946 55.803 0.035 0.000 0.950 91 Q CB 1.258 30.051 28.738 0.092 0.000 1.124 91 Q HN 0.652 nan 8.270 nan 0.000 0.502 92 Q N -0.742 119.060 119.800 0.003 0.000 2.435 92 Q HA 0.776 5.116 4.340 -0.001 0.000 0.282 92 Q C -1.825 174.169 176.000 -0.010 0.000 1.020 92 Q CA -0.715 55.089 55.803 0.001 0.000 0.820 92 Q CB 2.806 31.549 28.738 0.008 0.000 1.436 92 Q HN 0.124 nan 8.270 nan 0.000 0.395 93 A N 1.740 124.555 122.820 -0.008 0.000 2.582 93 A HA 0.794 5.114 4.320 -0.001 0.000 0.297 93 A C -1.726 175.854 177.584 -0.007 0.000 1.059 93 A CA -0.760 51.270 52.037 -0.012 0.000 0.705 93 A CB 1.532 20.520 19.000 -0.020 0.000 1.279 93 A HN 0.741 nan 8.150 nan 0.000 0.404 94 R N 1.208 121.705 120.500 -0.005 0.000 2.643 94 R HA 0.759 5.099 4.340 -0.001 0.000 0.269 94 R C -0.669 175.630 176.300 -0.001 0.000 1.037 94 R CA -0.875 55.223 56.100 -0.002 0.000 0.894 94 R CB 1.553 31.854 30.300 0.000 0.000 1.238 94 R HN 0.721 nan 8.270 nan 0.000 0.459 95 R N 1.835 122.334 120.500 -0.001 0.000 2.571 95 R HA 0.425 4.765 4.340 -0.001 0.000 0.259 95 R C 0.460 176.761 176.300 0.001 0.000 1.226 95 R CA 0.200 56.300 56.100 -0.001 0.000 1.157 95 R CB 0.312 30.611 30.300 -0.002 0.000 1.220 95 R HN 0.756 nan 8.270 nan 0.000 0.605 96 I N 0.000 120.570 120.570 0.001 0.000 2.984 96 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 96 I CA 0.000 61.301 61.300 0.001 0.000 1.566 96 I CB 0.000 38.000 38.000 0.001 0.000 1.214 96 I HN 0.000 nan 8.210 nan 0.000 0.494