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 2dsr_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIHcPPcSEE KLARcRPPVG cEELVREPGc GccATcALGL GMPcGVYTPR DATA SEQUENCE cGSGLRcYPP RGVEKPLHTL MHGQGVcMEL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.524 177.584 -0.099 0.000 1.274 3 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 3 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 4 I N 3.498 123.969 120.570 -0.166 0.000 2.396 4 I HA 0.316 4.488 4.170 0.004 0.000 0.289 4 I C 0.193 176.161 176.117 -0.248 0.000 1.056 4 I CA 0.373 61.599 61.300 -0.122 0.000 1.365 4 I CB -0.317 37.638 38.000 -0.076 0.000 1.407 4 I HN 0.555 nan 8.210 nan 0.000 0.509 5 H N 3.963 123.034 119.070 0.002 0.000 2.771 5 H HA 0.357 4.914 4.556 0.002 0.000 0.367 5 H C -0.599 174.732 175.328 0.004 0.000 1.172 5 H CA -0.502 55.547 56.048 0.002 0.000 1.186 5 H CB 2.236 31.999 29.762 0.002 0.000 1.790 5 H HN 0.510 nan 8.280 nan 0.000 0.556 6 c N 3.735 122.434 118.600 0.165 0.000 2.662 6 c HA 0.123 4.695 4.570 0.004 0.000 0.420 6 c C -1.427 172.709 174.090 0.077 0.000 1.314 6 c CA -0.825 55.559 56.329 0.092 0.000 1.963 6 c CB -0.496 42.056 42.510 0.071 0.000 2.686 6 c HN 0.505 nan 8.230 nan 0.000 0.609 7 P HA 0.238 nan 4.420 nan 0.000 0.271 7 P C -2.487 174.825 177.300 0.020 0.000 1.216 7 P CA -0.800 62.320 63.100 0.033 0.000 0.776 7 P CB -0.412 31.304 31.700 0.027 0.000 0.881 8 P HA 0.032 nan 4.420 nan 0.000 0.267 8 P C -0.388 176.914 177.300 0.003 0.000 1.200 8 P CA 0.014 63.112 63.100 -0.003 0.000 0.772 8 P CB 0.216 31.909 31.700 -0.012 0.000 0.855 9 c N 2.648 121.249 118.600 0.002 0.000 2.482 9 c HA 0.301 4.873 4.570 0.004 0.000 0.378 9 c C 1.174 175.265 174.090 0.002 0.000 1.284 9 c CA -0.305 56.027 56.329 0.005 0.000 1.826 9 c CB -1.027 41.486 42.510 0.006 0.000 2.473 9 c HN 0.665 nan 8.230 nan 0.000 0.562 10 S N 2.500 118.202 115.700 0.003 0.000 2.585 10 S HA 0.113 4.585 4.470 0.004 0.000 0.273 10 S C 0.898 175.499 174.600 0.002 0.000 1.339 10 S CA -0.231 57.970 58.200 0.002 0.000 1.028 10 S CB 0.675 63.876 63.200 0.003 0.000 0.906 10 S HN 0.802 nan 8.310 nan 0.000 0.528 11 E N 1.774 121.974 120.200 0.001 0.000 2.130 11 E HA -0.191 4.161 4.350 0.004 0.000 0.196 11 E C 2.493 179.094 176.600 0.002 0.000 0.998 11 E CA 1.819 58.220 56.400 0.001 0.000 0.806 11 E CB -0.384 29.316 29.700 0.000 0.000 0.738 11 E HN 0.945 nan 8.360 nan 0.000 0.459 12 E N 0.678 120.880 120.200 0.002 0.000 2.072 12 E HA -0.182 4.170 4.350 0.004 0.000 0.190 12 E C 2.023 178.625 176.600 0.004 0.000 0.982 12 E CA 1.779 58.180 56.400 0.003 0.000 0.803 12 E CB -1.049 28.652 29.700 0.003 0.000 0.755 12 E HN 0.373 nan 8.360 nan 0.000 0.453 13 K N 0.668 121.070 120.400 0.004 0.000 2.032 13 K HA 0.091 4.413 4.320 0.004 0.000 0.209 13 K C 2.371 178.975 176.600 0.006 0.000 1.048 13 K CA 1.457 57.747 56.287 0.006 0.000 0.927 13 K CB -1.041 nan 32.500 nan 0.000 0.712 13 K HN 0.433 nan 8.250 nan 0.000 0.441 14 L N -0.028 121.198 121.223 0.005 0.000 2.191 14 L HA -0.066 4.276 4.340 0.004 0.000 0.212 14 L C 3.029 179.901 176.870 0.004 0.000 1.103 14 L CA 0.912 55.754 54.840 0.005 0.000 0.769 14 L CB -0.343 41.718 42.059 0.004 0.000 0.908 14 L HN 0.472 nan 8.230 nan 0.000 0.438 15 A N -0.025 122.797 122.820 0.004 0.000 2.014 15 A HA -0.108 4.214 4.320 0.004 0.000 0.218 15 A C 2.263 179.849 177.584 0.004 0.000 1.163 15 A CA 0.939 52.978 52.037 0.003 0.000 0.652 15 A CB -0.279 18.722 19.000 0.003 0.000 0.808 15 A HN 0.342 nan 8.150 nan 0.000 0.449 16 R N -1.208 119.294 120.500 0.004 0.000 2.310 16 R HA 0.105 4.447 4.340 0.004 0.000 0.202 16 R C -0.239 176.064 176.300 0.005 0.000 0.933 16 R CA -0.218 55.885 56.100 0.005 0.000 1.054 16 R CB -0.384 29.919 30.300 0.005 0.000 0.985 16 R HN 0.431 nan 8.270 nan 0.000 0.489 17 c N 3.158 121.761 118.600 0.006 0.000 2.634 17 c HA 0.078 4.650 4.570 0.004 0.000 0.418 17 c C 1.060 175.154 174.090 0.006 0.000 1.373 17 c CA -0.486 55.847 56.329 0.007 0.000 1.756 17 c CB -0.625 41.889 42.510 0.007 0.000 2.589 17 c HN 0.438 nan 8.230 nan 0.000 0.602 18 R N 3.563 124.066 120.500 0.006 0.000 2.346 18 R HA 0.546 4.888 4.340 0.004 0.000 0.311 18 R C -2.964 173.340 176.300 0.006 0.000 0.983 18 R CA -1.181 54.922 56.100 0.006 0.000 0.880 18 R CB 0.275 30.578 30.300 0.005 0.000 1.100 18 R HN 0.400 nan 8.270 nan 0.000 0.453 19 P HA 0.188 nan 4.420 nan 0.000 0.276 19 P C -2.269 175.035 177.300 0.006 0.000 1.243 19 P CA -1.029 62.075 63.100 0.006 0.000 0.768 19 P CB 0.320 32.023 31.700 0.005 0.000 0.856 20 P HA 0.088 nan 4.420 nan 0.000 0.272 20 P C -0.747 176.557 177.300 0.006 0.000 1.223 20 P CA -0.130 62.975 63.100 0.007 0.000 0.784 20 P CB 0.581 32.286 31.700 0.009 0.000 0.923 21 V N -2.657 117.261 119.914 0.006 0.000 2.628 21 V HA 0.805 4.928 4.120 0.004 0.000 0.306 21 V C 0.714 176.811 176.094 0.006 0.000 1.045 21 V CA -0.069 62.234 62.300 0.006 0.000 0.905 21 V CB 0.799 32.625 31.823 0.005 0.000 0.997 21 V HN 0.945 nan 8.190 nan 0.000 0.436 22 G N 2.130 110.933 108.800 0.005 0.000 2.149 22 G HA2 -0.186 3.776 3.960 0.004 0.000 0.235 22 G HA3 -0.186 3.776 3.960 0.004 0.000 0.235 22 G C 0.102 175.005 174.900 0.006 0.000 1.018 22 G CA -0.022 45.081 45.100 0.005 0.000 0.728 22 G HN 1.286 nan 8.290 nan 0.000 0.508 23 c N -0.453 118.150 118.600 0.006 0.000 2.350 23 c HA 0.802 5.374 4.570 0.004 0.000 0.348 23 c C 1.544 175.638 174.090 0.006 0.000 1.260 23 c CA 0.323 56.656 56.329 0.006 0.000 1.966 23 c CB 0.833 43.348 42.510 0.007 0.000 2.380 23 c HN 0.805 nan 8.230 nan 0.000 0.535 24 E N 0.457 120.661 120.200 0.006 0.000 2.230 24 E HA 0.345 4.698 4.350 0.004 0.000 0.192 24 E C 0.694 177.297 176.600 0.005 0.000 0.987 24 E CA 1.474 57.877 56.400 0.005 0.000 0.841 24 E CB -0.070 nan 29.700 nan 0.000 0.783 24 E HN 0.998 nan 8.360 nan 0.000 0.481 25 E N -0.574 119.630 120.200 0.006 0.000 2.308 25 E HA 0.683 5.035 4.350 0.004 0.000 0.275 25 E C -0.924 175.680 176.600 0.007 0.000 0.890 25 E CA -0.666 55.737 56.400 0.006 0.000 0.754 25 E CB 1.192 nan 29.700 nan 0.000 1.207 25 E HN 0.349 nan 8.360 nan 0.000 0.426 26 L N 1.799 123.026 121.223 0.006 0.000 2.272 26 L HA 0.807 5.149 4.340 0.004 0.000 0.289 26 L C 0.100 176.974 176.870 0.007 0.000 1.032 26 L CA -1.147 53.697 54.840 0.007 0.000 0.810 26 L CB 1.347 43.409 42.059 0.006 0.000 1.205 26 L HN 0.663 nan 8.230 nan 0.000 0.422 27 V N 0.537 120.456 119.914 0.009 0.000 3.130 27 V HA 0.585 4.708 4.120 0.004 0.000 0.310 27 V C -0.246 175.855 176.094 0.011 0.000 1.158 27 V CA -1.210 61.096 62.300 0.009 0.000 1.029 27 V CB 1.839 33.668 31.823 0.010 0.000 1.057 27 V HN 0.776 nan 8.190 nan 0.000 0.436 28 R N 0.826 121.333 120.500 0.011 0.000 2.694 28 R HA 0.234 4.576 4.340 0.004 0.000 0.268 28 R C 0.365 176.674 176.300 0.016 0.000 1.061 28 R CA -0.133 55.975 56.100 0.013 0.000 1.133 28 R CB 0.439 30.747 30.300 0.013 0.000 1.020 28 R HN 0.912 nan 8.270 nan 0.000 0.475 29 E N 3.489 123.700 120.200 0.018 0.000 2.458 29 E HA -0.030 4.323 4.350 0.004 0.000 0.264 29 E C -1.956 174.659 176.600 0.025 0.000 1.097 29 E CA -0.923 55.491 56.400 0.023 0.000 0.973 29 E CB 0.203 29.919 29.700 0.026 0.000 0.963 29 E HN 0.492 nan 8.360 nan 0.000 0.451 30 P HA -0.048 nan 4.420 nan 0.000 0.271 30 P C 0.676 177.994 177.300 0.031 0.000 1.244 30 P CA 0.422 63.538 63.100 0.028 0.000 0.793 30 P CB 0.349 32.077 31.700 0.047 0.000 0.984 31 G N 0.435 109.242 108.800 0.011 0.000 2.651 31 G HA2 -0.332 3.630 3.960 0.004 0.000 0.315 31 G HA3 -0.332 3.630 3.960 0.004 0.000 0.315 31 G C 0.650 175.565 174.900 0.024 0.000 1.258 31 G CA 0.610 45.718 45.100 0.014 0.000 1.002 31 G HN 0.628 nan 8.290 nan 0.000 0.551 32 c N 3.038 121.659 118.600 0.035 0.000 2.589 32 c HA 0.588 5.160 4.570 0.004 0.000 0.307 32 c C 1.716 175.825 174.090 0.032 0.000 1.328 32 c CA -0.254 56.096 56.329 0.035 0.000 1.742 32 c CB -0.976 41.557 42.510 0.038 0.000 2.037 32 c HN 1.026 nan 8.230 nan 0.000 0.592 33 G N -0.633 108.187 108.800 0.033 0.000 2.432 33 G HA2 0.245 4.207 3.960 0.004 0.000 0.239 33 G HA3 0.245 4.207 3.960 0.004 0.000 0.239 33 G C 0.660 175.573 174.900 0.023 0.000 1.291 33 G CA -0.058 45.059 45.100 0.029 0.000 0.863 33 G HN 0.572 nan 8.290 nan 0.000 0.560 34 c N 1.165 119.776 118.600 0.019 0.000 2.634 34 c HA 0.188 4.760 4.570 0.004 0.000 0.268 34 c C 1.615 175.712 174.090 0.013 0.000 1.322 34 c CA -0.471 55.867 56.329 0.015 0.000 1.737 34 c CB -1.351 41.166 42.510 0.013 0.000 1.976 34 c HN 0.704 nan 8.230 nan 0.000 0.547 35 c N 0.566 119.175 118.600 0.014 0.000 2.576 35 c HA 0.817 5.389 4.570 0.004 0.000 0.394 35 c C 0.782 174.880 174.090 0.013 0.000 1.876 35 c CA -0.581 55.756 56.329 0.012 0.000 1.858 35 c CB 0.037 42.555 42.510 0.012 0.000 1.943 35 c HN 0.557 nan 8.230 nan 0.000 0.479 36 A N 0.162 122.989 122.820 0.012 0.000 2.354 36 A HA 0.876 5.199 4.320 0.004 0.000 0.321 36 A C -0.181 177.410 177.584 0.013 0.000 1.125 36 A CA -0.037 52.007 52.037 0.012 0.000 0.799 36 A CB 1.031 20.037 19.000 0.009 0.000 1.293 36 A HN 1.065 nan 8.150 nan 0.000 0.452 37 T N -2.502 112.060 114.554 0.013 0.000 2.804 37 T HA 0.540 4.892 4.350 0.004 0.000 0.290 37 T C -0.192 174.515 174.700 0.012 0.000 1.099 37 T CA -0.635 61.473 62.100 0.014 0.000 1.011 37 T CB 0.422 69.300 68.868 0.017 0.000 1.291 37 T HN 0.838 nan 8.240 nan 0.000 0.523 38 c N 2.090 120.698 118.600 0.012 0.000 2.644 38 c HA 0.740 5.312 4.570 0.004 0.000 0.417 38 c C 1.426 175.523 174.090 0.012 0.000 1.304 38 c CA -0.436 55.900 56.329 0.011 0.000 2.035 38 c CB -0.714 41.802 42.510 0.010 0.000 2.673 38 c HN 1.070 nan 8.230 nan 0.000 0.602 39 A N 3.431 126.257 122.820 0.011 0.000 2.371 39 A HA 0.587 4.909 4.320 0.004 0.000 0.257 39 A C -0.168 177.423 177.584 0.012 0.000 1.089 39 A CA -0.331 51.713 52.037 0.012 0.000 0.794 39 A CB 0.165 19.171 19.000 0.010 0.000 1.029 39 A HN 0.866 nan 8.150 nan 0.000 0.488 40 L N 1.797 123.028 121.223 0.014 0.000 2.395 40 L HA 0.470 4.812 4.340 0.004 0.000 0.269 40 L C 1.224 178.102 176.870 0.013 0.000 1.133 40 L CA -0.290 54.559 54.840 0.015 0.000 0.812 40 L CB 0.848 42.918 42.059 0.017 0.000 1.125 40 L HN 0.848 nan 8.230 nan 0.000 0.452 41 G N 1.443 110.251 108.800 0.013 0.000 2.547 41 G HA2 0.411 4.373 3.960 0.004 0.000 0.291 41 G HA3 0.411 4.373 3.960 0.004 0.000 0.291 41 G C -0.759 174.148 174.900 0.013 0.000 1.211 41 G CA -0.799 44.307 45.100 0.011 0.000 0.950 41 G HN 0.504 nan 8.290 nan 0.000 0.504 42 L N 0.540 121.770 121.223 0.011 0.000 2.578 42 L HA 0.372 4.715 4.340 0.004 0.000 0.279 42 L C 1.544 178.422 176.870 0.014 0.000 1.227 42 L CA 2.131 56.978 54.840 0.012 0.000 0.900 42 L CB 0.366 42.431 42.059 0.009 0.000 1.144 42 L HN 1.443 nan 8.230 nan 0.000 0.496 43 G N 1.781 110.591 108.800 0.017 0.000 2.205 43 G HA2 -0.275 3.687 3.960 0.004 0.000 0.261 43 G HA3 -0.275 3.687 3.960 0.004 0.000 0.261 43 G C 0.428 175.339 174.900 0.018 0.000 0.980 43 G CA 0.610 45.721 45.100 0.018 0.000 0.632 43 G HN 1.267 nan 8.290 nan 0.000 0.533 44 M N 1.424 121.034 119.600 0.018 0.000 2.243 44 M HA 0.701 5.183 4.480 0.004 0.000 0.341 44 M C -1.225 175.087 176.300 0.020 0.000 1.130 44 M CA -0.947 54.364 55.300 0.018 0.000 1.162 44 M CB -0.716 31.894 32.600 0.016 0.000 1.497 44 M HN 0.172 nan 8.290 nan 0.000 0.456 45 P HA 0.460 nan 4.420 nan 0.000 0.269 45 P C -0.608 176.705 177.300 0.022 0.000 1.209 45 P CA -0.063 63.049 63.100 0.020 0.000 0.776 45 P CB 0.253 31.964 31.700 0.019 0.000 0.876 46 c N -0.017 118.596 118.600 0.022 0.000 3.312 46 c HA 0.980 5.552 4.570 0.004 0.000 0.332 46 c C -0.076 174.023 174.090 0.014 0.000 1.340 46 c CA -0.056 56.286 56.329 0.021 0.000 1.265 46 c CB 1.472 43.994 42.510 0.021 0.000 1.563 46 c HN 0.791 nan 8.230 nan 0.000 0.471 47 G N 0.069 108.874 108.800 0.008 0.000 2.561 47 G HA2 0.535 4.498 3.960 0.004 0.000 0.310 47 G HA3 0.535 4.498 3.960 0.004 0.000 0.310 47 G C 0.064 174.920 174.900 -0.073 0.000 1.292 47 G CA 0.228 45.316 45.100 -0.020 0.000 0.811 47 G HN 1.328 nan 8.290 nan 0.000 0.482 48 V N -0.385 119.422 119.914 -0.178 0.000 2.324 48 V HA -0.186 3.936 4.120 0.004 0.000 0.250 48 V C 2.020 177.862 176.094 -0.420 0.000 1.060 48 V CA 2.148 64.210 62.300 -0.397 0.000 1.042 48 V CB -0.794 30.613 31.823 -0.692 0.000 0.650 48 V HN 0.583 nan 8.190 nan 0.000 0.450 49 Y N -0.230 120.073 120.300 0.005 0.000 2.458 49 Y HA 0.192 4.744 4.550 0.003 0.000 0.256 49 Y C 1.556 177.460 175.900 0.007 0.000 1.159 49 Y CA 0.093 58.197 58.100 0.006 0.000 1.261 49 Y CB -0.189 38.274 38.460 0.006 0.000 1.119 49 Y HN 0.331 nan 8.280 nan 0.000 0.524 50 T N -1.858 112.760 114.554 0.107 0.000 2.816 50 T HA 0.339 4.691 4.350 0.004 0.000 0.282 50 T C -2.447 172.282 174.700 0.048 0.000 0.993 50 T CA -2.109 60.035 62.100 0.073 0.000 0.994 50 T CB 1.105 70.003 68.868 0.051 0.000 1.025 50 T HN -0.229 nan 8.240 nan 0.000 0.529 51 P HA 0.149 nan 4.420 nan 0.000 0.270 51 P C 0.029 177.342 177.300 0.021 0.000 1.221 51 P CA -0.263 62.855 63.100 0.028 0.000 0.788 51 P CB 0.345 32.059 31.700 0.025 0.000 0.904 52 R N 0.349 120.859 120.500 0.017 0.000 2.641 52 R HA 0.248 4.590 4.340 0.004 0.000 0.269 52 R C -0.179 176.130 176.300 0.014 0.000 1.074 52 R CA -0.395 55.712 56.100 0.013 0.000 1.133 52 R CB 0.102 30.408 30.300 0.011 0.000 1.029 52 R HN 0.508 nan 8.270 nan 0.000 0.488 53 c N 1.633 120.242 118.600 0.014 0.000 2.657 53 c HA 0.260 4.832 4.570 0.004 0.000 0.404 53 c C 1.583 175.680 174.090 0.011 0.000 1.291 53 c CA -0.560 55.778 56.329 0.015 0.000 2.218 53 c CB 0.360 42.880 42.510 0.018 0.000 2.687 53 c HN 0.893 nan 8.230 nan 0.000 0.634 54 G N 1.540 110.346 108.800 0.010 0.000 2.570 54 G HA2 0.333 4.295 3.960 0.004 0.000 0.276 54 G HA3 0.333 4.295 3.960 0.004 0.000 0.276 54 G C -0.069 174.834 174.900 0.006 0.000 1.346 54 G CA -0.295 44.809 45.100 0.008 0.000 1.034 54 G HN 0.798 nan 8.290 nan 0.000 0.512 55 S N -0.743 114.959 115.700 0.004 0.000 2.546 55 S HA 0.384 4.856 4.470 0.004 0.000 0.290 55 S C 1.332 175.932 174.600 0.000 0.000 1.290 55 S CA 1.045 59.246 58.200 0.002 0.000 1.069 55 S CB 0.546 63.746 63.200 0.001 0.000 0.846 55 S HN 1.949 nan 8.310 nan 0.000 0.495 56 G N 2.329 111.128 108.800 -0.002 0.000 2.160 56 G HA2 -0.222 3.740 3.960 0.004 0.000 0.251 56 G HA3 -0.222 3.740 3.960 0.004 0.000 0.251 56 G C -0.248 174.649 174.900 -0.006 0.000 1.008 56 G CA 0.182 45.279 45.100 -0.005 0.000 0.724 56 G HN 0.590 nan 8.290 nan 0.000 0.514 57 L N -1.057 120.165 121.223 -0.002 0.000 2.409 57 L HA 0.839 5.181 4.340 0.004 0.000 0.262 57 L C 0.261 177.135 176.870 0.006 0.000 0.992 57 L CA -1.424 53.417 54.840 0.002 0.000 0.817 57 L CB 2.275 44.339 42.059 0.008 0.000 1.350 57 L HN 0.410 nan 8.230 nan 0.000 0.411 58 R N 0.399 120.906 120.500 0.012 0.000 2.837 58 R HA 0.671 5.013 4.340 0.004 0.000 0.271 58 R C -1.318 175.019 176.300 0.061 0.000 0.993 58 R CA -0.717 55.401 56.100 0.029 0.000 0.931 58 R CB 1.607 31.919 30.300 0.020 0.000 1.206 58 R HN 0.570 nan 8.270 nan 0.000 0.474 59 c N 2.622 121.266 118.600 0.072 0.000 2.373 59 c HA 0.542 5.114 4.570 0.004 0.000 0.354 59 c C -1.147 173.038 174.090 0.158 0.000 1.249 59 c CA 0.007 56.385 56.329 0.082 0.000 1.784 59 c CB -1.177 41.354 42.510 0.036 0.000 2.408 59 c HN 0.721 nan 8.230 nan 0.000 0.542 60 Y N 6.946 127.239 120.300 -0.013 0.000 2.524 60 Y HA 0.556 5.108 4.550 0.004 0.000 0.347 60 Y C -2.259 173.636 175.900 -0.009 0.000 1.005 60 Y CA -2.149 55.943 58.100 -0.013 0.000 1.025 60 Y CB 2.210 40.663 38.460 -0.012 0.000 1.275 60 Y HN 0.555 nan 8.280 nan 0.000 0.460 61 P HA 0.163 nan 4.420 nan 0.000 0.271 61 P C -2.716 174.544 177.300 -0.066 0.000 1.216 61 P CA -1.088 61.878 63.100 -0.224 0.000 0.776 61 P CB 0.321 31.829 31.700 -0.320 0.000 0.881 62 P HA 0.112 nan 4.420 nan 0.000 0.270 62 P C 0.226 177.543 177.300 0.028 0.000 1.223 62 P CA 0.087 63.205 63.100 0.031 0.000 0.785 62 P CB 0.149 31.860 31.700 0.019 0.000 0.923 63 R N 1.299 121.827 120.500 0.046 0.000 2.522 63 R HA 0.423 4.765 4.340 0.004 0.000 0.284 63 R C 1.340 177.654 176.300 0.023 0.000 1.032 63 R CA 0.234 56.359 56.100 0.043 0.000 1.049 63 R CB -1.654 28.672 30.300 0.043 0.000 0.956 63 R HN 0.975 nan 8.270 nan 0.000 0.422 64 G N 0.733 109.544 108.800 0.019 0.000 2.176 64 G HA2 -0.120 3.842 3.960 0.004 0.000 0.252 64 G HA3 -0.120 3.842 3.960 0.004 0.000 0.252 64 G C 0.454 175.358 174.900 0.006 0.000 1.024 64 G CA 0.726 45.833 45.100 0.012 0.000 0.755 64 G HN 2.178 nan 8.290 nan 0.000 0.507 65 V N -1.681 118.233 119.914 -0.001 0.000 2.686 65 V HA 0.651 4.773 4.120 0.004 0.000 0.295 65 V C 1.533 177.626 176.094 -0.001 0.000 1.055 65 V CA 0.398 62.696 62.300 -0.003 0.000 1.050 65 V CB 1.583 33.398 31.823 -0.013 0.000 0.984 65 V HN 0.406 nan 8.190 nan 0.000 0.482 66 E N 3.236 123.441 120.200 0.008 0.000 2.158 66 E HA -0.092 4.260 4.350 0.004 0.000 0.191 66 E C 0.314 176.929 176.600 0.025 0.000 0.982 66 E CA 0.956 57.365 56.400 0.015 0.000 0.823 66 E CB -0.037 29.674 29.700 0.018 0.000 0.766 66 E HN 0.848 nan 8.360 nan 0.000 0.468 67 K N 1.229 121.651 120.400 0.037 0.000 2.753 67 K HA 0.283 4.605 4.320 0.004 0.000 0.185 67 K C -2.313 174.294 176.600 0.012 0.000 1.071 67 K CA -1.725 54.603 56.287 0.069 0.000 0.999 67 K CB 2.006 34.629 32.500 0.205 0.000 1.244 67 K HN -0.157 nan 8.250 nan 0.000 0.594 68 P HA -0.170 nan 4.420 nan 0.000 0.216 68 P C 0.863 178.085 177.300 -0.130 0.000 1.150 68 P CA 1.033 64.069 63.100 -0.105 0.000 0.837 68 P CB 0.288 31.902 31.700 -0.142 0.000 0.786 69 L N -1.816 119.309 121.223 -0.163 0.000 2.072 69 L HA -0.160 4.182 4.340 0.004 0.000 0.205 69 L C 2.688 179.464 176.870 -0.157 0.000 1.079 69 L CA 1.310 56.029 54.840 -0.203 0.000 0.752 69 L CB -1.150 40.741 42.059 -0.281 0.000 0.906 69 L HN 0.114 nan 8.230 nan 0.000 0.436 70 H N -0.415 118.637 119.070 -0.030 0.000 2.387 70 H HA -0.145 4.412 4.556 0.002 0.000 0.299 70 H C 2.506 177.827 175.328 -0.011 0.000 1.090 70 H CA 2.081 58.122 56.048 -0.011 0.000 1.332 70 H CB -0.490 29.267 29.762 -0.008 0.000 1.386 70 H HN 0.429 nan 8.280 nan 0.000 0.516 71 T N -0.626 113.977 114.554 0.082 0.000 2.821 71 T HA -0.072 4.280 4.350 0.004 0.000 0.267 71 T C 2.333 177.038 174.700 0.008 0.000 1.046 71 T CA 0.783 62.903 62.100 0.033 0.000 1.139 71 T CB -0.557 68.312 68.868 0.001 0.000 0.871 71 T HN 0.179 nan 8.240 nan 0.000 0.454 72 L N -0.160 121.044 121.223 -0.031 0.000 2.056 72 L HA -0.028 4.315 4.340 0.004 0.000 0.207 72 L C 3.000 179.860 176.870 -0.017 0.000 1.078 72 L CA 1.117 55.927 54.840 -0.051 0.000 0.749 72 L CB -0.527 41.469 42.059 -0.105 0.000 0.901 72 L HN 0.242 nan 8.230 nan 0.000 0.433 73 M N -1.271 118.341 119.600 0.020 0.000 2.149 73 M HA -0.217 4.266 4.480 0.004 0.000 0.261 73 M C 2.177 178.585 176.300 0.179 0.000 1.064 73 M CA 1.595 56.963 55.300 0.113 0.000 1.102 73 M CB -1.689 31.009 32.600 0.163 0.000 1.369 73 M HN 0.195 nan 8.290 nan 0.000 0.408 74 H N -0.817 118.322 119.070 0.116 0.000 2.547 74 H HA 0.313 4.871 4.556 0.004 0.000 0.266 74 H C 1.453 176.827 175.328 0.077 0.000 0.988 74 H CA 0.118 56.223 56.048 0.094 0.000 1.147 74 H CB -0.708 29.093 29.762 0.065 0.000 1.365 74 H HN 0.726 nan 8.280 nan 0.000 0.589 75 G N 0.684 109.528 108.800 0.074 0.000 2.198 75 G HA2 -0.278 3.684 3.960 0.004 0.000 0.260 75 G HA3 -0.278 3.684 3.960 0.004 0.000 0.260 75 G C 0.704 175.623 174.900 0.032 0.000 1.025 75 G CA 0.560 45.691 45.100 0.053 0.000 0.769 75 G HN 0.519 nan 8.290 nan 0.000 0.507 76 Q N -0.240 119.574 119.800 0.023 0.000 2.220 76 Q HA 0.266 4.608 4.340 0.004 0.000 0.205 76 Q C 1.616 177.617 176.000 0.002 0.000 0.865 76 Q CA 0.486 56.297 55.803 0.014 0.000 0.960 76 Q CB 0.706 29.453 28.738 0.016 0.000 1.097 76 Q HN 0.650 nan 8.270 nan 0.000 0.493 77 G N 0.482 109.279 108.800 -0.006 0.000 2.683 77 G HA2 0.285 4.247 3.960 0.004 0.000 0.260 77 G HA3 0.285 4.247 3.960 0.004 0.000 0.260 77 G C -0.698 174.210 174.900 0.014 0.000 1.238 77 G CA -0.203 44.890 45.100 -0.011 0.000 0.934 77 G HN 0.131 nan 8.290 nan 0.000 0.534 78 V N -0.976 118.957 119.914 0.032 0.000 2.760 78 V HA 0.395 4.518 4.120 0.004 0.000 0.309 78 V C -0.244 175.883 176.094 0.055 0.000 1.077 78 V CA -1.009 61.315 62.300 0.040 0.000 0.910 78 V CB 1.319 33.165 31.823 0.039 0.000 1.008 78 V HN 0.934 nan 8.190 nan 0.000 0.424 79 c N 8.754 127.378 118.600 0.041 0.000 2.657 79 c HA 0.535 5.107 4.570 0.004 0.000 0.404 79 c C 0.389 174.501 174.090 0.036 0.000 1.369 79 c CA -0.202 56.150 56.329 0.039 0.000 1.665 79 c CB -1.763 40.762 42.510 0.026 0.000 2.453 79 c HN 0.841 nan 8.230 nan 0.000 0.599 80 M N 1.908 121.530 119.600 0.037 0.000 2.667 80 M HA 0.544 5.026 4.480 0.004 0.000 0.286 80 M C -0.466 175.834 176.300 0.000 0.000 1.270 80 M CA -0.653 54.659 55.300 0.021 0.000 0.826 80 M CB 1.149 33.765 32.600 0.027 0.000 1.743 80 M HN 0.428 nan 8.290 nan 0.000 0.460 81 E N 0.583 120.777 120.200 -0.010 0.000 2.376 81 E HA 0.459 4.811 4.350 0.004 0.000 0.254 81 E C -0.887 175.685 176.600 -0.048 0.000 1.213 81 E CA -0.560 55.826 56.400 -0.023 0.000 0.945 81 E CB 0.685 30.374 29.700 -0.018 0.000 1.057 81 E HN 0.382 nan 8.360 nan 0.000 0.479 82 L N 0.000 121.191 121.223 -0.054 0.000 2.949 82 L HA 0.000 4.342 4.340 0.004 0.000 0.249 82 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 82 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502