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 2zjr_1_U DATA FIRST_RESID 8 DATA SEQUENCE TGKKNLVVNS VIRRGKARAD GGVGRKTTGI TKRVQRANLH KKAIRENGQV DATA SEQUENCE KTVWLSANAL RTLSKGPYKG IE 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 8 T HA 0.000 nan 4.350 nan 0.000 0.000 8 T C 0.000 174.696 174.700 -0.007 0.000 0.000 8 T CA 0.000 62.042 62.100 -0.096 0.000 0.000 8 T CB 0.000 68.819 68.868 -0.081 0.000 0.000 9 G N 1.464 110.281 108.800 0.029 0.000 2.667 9 G HA2 0.543 4.503 3.960 -0.000 0.000 0.310 9 G HA3 0.543 4.503 3.960 -0.000 0.000 0.310 9 G C 0.520 175.462 174.900 0.070 0.000 1.259 9 G CA -0.117 45.020 45.100 0.062 0.000 1.019 9 G HN 0.987 nan 8.290 nan 0.000 0.496 10 K N -0.228 120.219 120.400 0.079 0.000 1.965 10 K HA -0.008 4.312 4.320 -0.000 0.000 0.214 10 K C 0.354 176.976 176.600 0.037 0.000 1.046 10 K CA 0.972 57.299 56.287 0.067 0.000 0.944 10 K CB -0.205 32.335 32.500 0.066 0.000 0.726 10 K HN 0.275 nan 8.250 nan 0.000 0.441 11 K N 2.035 122.447 120.400 0.020 0.000 2.266 11 K HA 0.157 4.477 4.320 -0.000 0.000 0.274 11 K C -1.094 175.495 176.600 -0.018 0.000 1.090 11 K CA -0.491 55.797 56.287 0.003 0.000 0.925 11 K CB 0.773 33.272 32.500 -0.002 0.000 1.225 11 K HN 0.377 nan 8.250 nan 0.000 0.458 12 N N 0.630 119.321 118.700 -0.014 0.000 5.244 12 N HA -0.179 4.561 4.740 -0.000 0.000 0.373 12 N C -0.772 174.724 175.510 -0.024 0.000 1.667 12 N CA -0.091 52.945 53.050 -0.023 0.000 2.596 12 N CB -0.424 38.040 38.487 -0.037 0.000 0.527 12 N HN 0.410 nan 8.380 nan 0.000 0.673 13 L N 0.759 121.971 121.223 -0.018 0.000 2.598 13 L HA 0.754 5.094 4.340 -0.000 0.000 0.202 13 L C 0.973 177.832 176.870 -0.019 0.000 1.190 13 L CA 0.491 55.324 54.840 -0.012 0.000 0.869 13 L CB 0.428 42.483 42.059 -0.006 0.000 1.529 13 L HN 0.714 nan 8.230 nan 0.000 0.520 14 V N -3.701 116.228 119.914 0.024 0.000 6.130 14 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 14 V C 1.027 177.207 176.094 0.142 0.000 1.632 14 V CA 0.050 62.400 62.300 0.084 0.000 0.805 14 V CB -0.674 31.158 31.823 0.014 0.000 1.579 14 V HN 1.758 nan 8.190 nan 0.000 0.412 15 V N -0.993 119.083 119.914 0.271 0.000 0.691 15 V HA -0.306 3.814 4.120 -0.000 0.000 0.092 15 V C 0.409 176.510 176.094 0.011 0.000 0.771 15 V CA 0.794 63.107 62.300 0.022 0.000 3.097 15 V CB -2.399 29.390 31.823 -0.057 0.000 0.183 15 V HN 2.228 nan 8.190 nan 0.000 0.069 16 N N 1.052 119.740 118.700 -0.021 0.000 2.678 16 N HA -0.099 4.641 4.740 -0.000 0.000 0.324 16 N C -0.121 175.386 175.510 -0.006 0.000 1.360 16 N CA 1.297 54.337 53.050 -0.015 0.000 1.397 16 N CB -0.432 38.048 38.487 -0.011 0.000 0.956 16 N HN 1.204 nan 8.380 nan 0.000 0.583 17 S N -0.259 115.434 115.700 -0.012 0.000 3.132 17 S HA 0.843 5.313 4.470 -0.000 0.000 0.322 17 S C -0.221 174.375 174.600 -0.008 0.000 1.124 17 S CA -0.395 57.801 58.200 -0.007 0.000 0.906 17 S CB 1.757 64.952 63.200 -0.010 0.000 1.349 17 S HN 0.589 nan 8.310 nan 0.000 0.686 18 V N -0.620 119.290 119.914 -0.006 0.000 3.114 18 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 18 V C -0.010 176.081 176.094 -0.006 0.000 1.168 18 V CA -1.583 60.713 62.300 -0.006 0.000 1.015 18 V CB 0.843 32.663 31.823 -0.004 0.000 1.050 18 V HN 1.093 nan 8.190 nan 0.000 0.433 19 I N -0.755 119.812 120.570 -0.006 0.000 3.288 19 I HA 0.017 4.187 4.170 -0.000 0.000 0.319 19 I C 0.186 176.300 176.117 -0.005 0.000 1.188 19 I CA 0.468 61.764 61.300 -0.006 0.000 1.443 19 I CB 0.076 38.073 38.000 -0.005 0.000 1.290 19 I HN 1.027 nan 8.210 nan 0.000 0.560 20 R N 4.877 125.374 120.500 -0.005 0.000 2.468 20 R HA 0.466 4.806 4.340 -0.000 0.000 0.302 20 R C -1.023 175.275 176.300 -0.003 0.000 1.041 20 R CA -0.757 55.341 56.100 -0.004 0.000 0.899 20 R CB 1.078 31.375 30.300 -0.005 0.000 1.167 20 R HN 0.796 nan 8.270 nan 0.000 0.483 21 R N 1.614 122.112 120.500 -0.003 0.000 2.500 21 R HA 0.488 4.828 4.340 -0.000 0.000 0.277 21 R C -0.077 176.222 176.300 -0.002 0.000 1.026 21 R CA -0.753 55.346 56.100 -0.002 0.000 1.058 21 R CB 1.847 32.146 30.300 -0.002 0.000 1.078 21 R HN 0.673 nan 8.270 nan 0.000 0.509 22 G N 2.216 111.015 108.800 -0.002 0.000 2.845 22 G HA2 0.211 4.171 3.960 -0.000 0.000 0.282 22 G HA3 0.211 4.171 3.960 -0.000 0.000 0.282 22 G C -0.559 174.341 174.900 -0.001 0.000 1.546 22 G CA -0.702 44.397 45.100 -0.001 0.000 1.089 22 G HN 0.578 nan 8.290 nan 0.000 0.558 23 K N 1.128 121.528 120.400 -0.001 0.000 2.362 23 K HA 0.902 5.222 4.320 -0.000 0.000 0.245 23 K C 0.022 176.622 176.600 -0.001 0.000 1.040 23 K CA -0.398 55.888 56.287 -0.001 0.000 0.961 23 K CB 1.604 34.104 32.500 -0.001 0.000 1.252 23 K HN 0.678 nan 8.250 nan 0.000 0.503 24 A N -0.505 122.314 122.820 -0.001 0.000 2.568 24 A HA 0.509 4.829 4.320 -0.000 0.000 0.291 24 A C -0.621 176.963 177.584 -0.000 0.000 1.159 24 A CA -0.606 51.430 52.037 -0.001 0.000 0.679 24 A CB 1.111 20.110 19.000 -0.001 0.000 1.285 24 A HN 0.839 nan 8.150 nan 0.000 0.428 25 R N -1.727 118.772 120.500 -0.000 0.000 3.994 25 R HA -0.198 4.142 4.340 -0.000 0.000 0.403 25 R C 0.687 176.987 176.300 -0.000 0.000 1.126 25 R CA 0.732 56.832 56.100 -0.000 0.000 1.143 25 R CB -2.297 28.002 30.300 -0.000 0.000 1.695 25 R HN 1.978 nan 8.270 nan 0.000 0.555 26 A N 2.873 125.693 122.820 -0.000 0.000 2.522 26 A HA 0.021 4.341 4.320 -0.000 0.000 0.275 26 A C 0.110 177.694 177.584 0.000 0.000 1.058 26 A CA 1.337 53.374 52.037 -0.000 0.000 0.880 26 A CB -0.279 18.721 19.000 0.000 0.000 0.946 26 A HN 0.396 nan 8.150 nan 0.000 0.526 27 D N 0.412 120.812 120.400 0.000 0.000 5.989 27 D HA -0.072 4.568 4.640 -0.000 0.000 0.236 27 D C 0.220 176.520 176.300 0.000 0.000 1.693 27 D CA 1.330 55.330 54.000 0.000 0.000 1.470 27 D CB -1.086 39.714 40.800 0.000 0.000 0.653 27 D HN 1.059 nan 8.370 nan 0.000 0.358 28 G N 0.443 109.243 108.800 0.000 0.000 3.211 28 G HA2 0.711 4.671 3.960 -0.000 0.000 0.262 28 G HA3 0.711 4.671 3.960 -0.000 0.000 0.262 28 G C 0.444 175.344 174.900 0.000 0.000 1.352 28 G CA -0.241 44.859 45.100 0.000 0.000 1.004 28 G HN 0.635 nan 8.290 nan 0.000 0.559 29 G N -0.718 108.082 108.800 0.000 0.000 2.279 29 G HA2 0.359 4.319 3.960 -0.000 0.000 0.285 29 G HA3 0.359 4.319 3.960 -0.000 0.000 0.285 29 G C 1.105 176.005 174.900 0.000 0.000 0.910 29 G CA 0.904 46.004 45.100 0.000 0.000 1.477 29 G HN 1.519 nan 8.290 nan 0.000 0.385 30 V N 1.071 120.985 119.914 0.000 0.000 1.453 30 V HA -0.255 3.865 4.120 -0.000 0.000 0.040 30 V C 1.406 177.500 176.094 0.000 0.000 1.460 30 V CA 2.485 64.785 62.300 0.000 0.000 2.285 30 V CB -1.595 30.229 31.823 0.000 0.000 1.629 30 V HN 2.115 nan 8.190 nan 0.000 0.876 31 G N -0.943 107.857 108.800 0.000 0.000 2.503 31 G HA2 0.537 4.497 3.960 -0.000 0.000 0.305 31 G HA3 0.537 4.497 3.960 -0.000 0.000 0.305 31 G C -0.322 174.578 174.900 -0.000 0.000 1.575 31 G CA -0.153 44.947 45.100 -0.000 0.000 0.890 31 G HN 0.368 nan 8.290 nan 0.000 0.612 32 R N 1.556 122.056 120.500 -0.000 0.000 0.731 32 R HA 0.418 4.758 4.340 -0.000 0.000 0.058 32 R C 0.889 177.189 176.300 -0.000 0.000 0.705 32 R CA 0.197 56.297 56.100 -0.000 0.000 2.145 32 R CB -0.553 29.747 30.300 -0.000 0.000 0.622 32 R HN 0.342 nan 8.270 nan 0.000 0.779 33 K N -0.293 120.107 120.400 -0.000 0.000 2.168 33 K HA 0.182 4.502 4.320 -0.000 0.000 0.201 33 K C 1.029 177.629 176.600 -0.000 0.000 1.049 33 K CA 1.084 57.371 56.287 -0.000 0.000 0.974 33 K CB -0.006 32.493 32.500 -0.000 0.000 0.792 33 K HN 0.671 nan 8.250 nan 0.000 0.463 34 T N -1.613 112.940 114.554 -0.000 0.000 2.687 34 T HA 0.088 4.438 4.350 -0.000 0.000 0.267 34 T C -1.510 173.189 174.700 -0.000 0.000 2.031 34 T CA -0.462 61.637 62.100 -0.000 0.000 0.933 34 T CB 0.559 69.426 68.868 -0.001 0.000 2.211 34 T HN -0.086 nan 8.240 nan 0.000 0.397 35 T N 1.237 115.790 114.554 -0.001 0.000 2.864 35 T HA 0.618 4.968 4.350 -0.000 0.000 0.310 35 T C -0.025 174.674 174.700 -0.001 0.000 1.040 35 T CA -0.020 62.080 62.100 -0.001 0.000 0.977 35 T CB 0.519 69.386 68.868 -0.001 0.000 0.976 35 T HN 0.871 nan 8.240 nan 0.000 0.459 36 G N 4.072 112.872 108.800 -0.001 0.000 2.338 36 G HA2 0.543 4.503 3.960 -0.000 0.000 0.295 36 G HA3 0.543 4.503 3.960 -0.000 0.000 0.295 36 G C 0.019 174.919 174.900 -0.001 0.000 1.132 36 G CA -0.523 44.576 45.100 -0.001 0.000 0.922 36 G HN 0.767 nan 8.290 nan 0.000 0.427 37 I N 2.106 122.675 120.570 -0.001 0.000 2.474 37 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 37 I C 1.378 177.494 176.117 -0.001 0.000 1.048 37 I CA -0.324 60.975 61.300 -0.001 0.000 1.383 37 I CB 1.592 39.591 38.000 -0.001 0.000 1.412 37 I HN 0.573 nan 8.210 nan 0.000 0.531 38 T N 0.403 114.957 114.554 -0.002 0.000 3.058 38 T HA 0.301 4.651 4.350 -0.000 0.000 0.278 38 T C 0.705 175.403 174.700 -0.002 0.000 0.974 38 T CA -0.324 61.775 62.100 -0.002 0.000 0.893 38 T CB 0.332 69.199 68.868 -0.001 0.000 1.138 38 T HN 0.534 nan 8.240 nan 0.000 0.529 39 K N 0.848 121.246 120.400 -0.002 0.000 4.324 39 K HA 0.591 4.911 4.320 -0.000 0.000 0.228 39 K C -0.560 176.038 176.600 -0.003 0.000 1.063 39 K CA -1.053 55.233 56.287 -0.003 0.000 1.901 39 K CB 0.408 32.907 32.500 -0.003 0.000 2.896 39 K HN -0.156 nan 8.250 nan 0.000 0.708 40 R N 0.625 121.124 120.500 -0.003 0.000 1.798 40 R HA -0.115 4.225 4.340 -0.000 0.000 0.393 40 R C -0.367 175.930 176.300 -0.004 0.000 1.167 40 R CA 0.479 56.577 56.100 -0.003 0.000 0.797 40 R CB -1.616 28.683 30.300 -0.003 0.000 2.626 40 R HN 0.571 nan 8.270 nan 0.000 0.490 41 V N -0.420 119.491 119.914 -0.005 0.000 5.713 41 V HA 0.629 4.749 4.120 -0.000 0.000 0.090 41 V C -0.308 175.782 176.094 -0.007 0.000 0.847 41 V CA 0.034 62.330 62.300 -0.006 0.000 1.307 41 V CB 0.868 32.687 31.823 -0.006 0.000 2.300 41 V HN 0.561 nan 8.190 nan 0.000 0.453 42 Q N -0.688 119.107 119.800 -0.008 0.000 2.978 42 Q HA 0.589 4.929 4.340 -0.000 0.000 0.207 42 Q C -1.371 174.622 176.000 -0.012 0.000 1.007 42 Q CA -0.302 55.495 55.803 -0.009 0.000 1.100 42 Q CB 2.024 30.756 28.738 -0.010 0.000 1.971 42 Q HN 0.730 nan 8.270 nan 0.000 0.536 43 R N 0.524 121.016 120.500 -0.013 0.000 2.947 43 R HA 0.987 5.327 4.340 -0.000 0.000 0.253 43 R C -1.487 174.800 176.300 -0.022 0.000 1.208 43 R CA -0.655 55.435 56.100 -0.017 0.000 1.012 43 R CB 1.858 32.149 30.300 -0.015 0.000 1.267 43 R HN 0.517 nan 8.270 nan 0.000 0.473 44 A N 0.676 123.479 122.820 -0.029 0.000 2.587 44 A HA 0.675 4.995 4.320 -0.000 0.000 0.293 44 A C -1.888 175.665 177.584 -0.052 0.000 1.087 44 A CA -0.909 51.105 52.037 -0.039 0.000 0.692 44 A CB 1.672 20.643 19.000 -0.049 0.000 1.291 44 A HN 0.641 nan 8.150 nan 0.000 0.407 45 N N 0.555 119.216 118.700 -0.065 0.000 2.310 45 N HA 0.691 5.431 4.740 -0.000 0.000 0.292 45 N C -0.568 174.802 175.510 -0.233 0.000 1.049 45 N CA -0.456 52.538 53.050 -0.093 0.000 0.849 45 N CB 1.452 39.924 38.487 -0.025 0.000 1.532 45 N HN 0.609 nan 8.380 nan 0.000 0.479 46 L N 0.512 121.503 121.223 -0.386 0.000 2.755 46 L HA 0.639 4.979 4.340 -0.000 0.000 0.243 46 L C 0.464 176.568 176.870 -1.277 0.000 1.579 46 L CA -0.858 53.462 54.840 -0.866 0.000 1.669 46 L CB 0.538 42.310 42.059 -0.478 0.000 2.294 46 L HN 0.489 nan 8.230 nan 0.000 0.588 47 H N -1.323 117.723 119.070 -0.039 0.000 5.194 47 H HA 0.503 5.059 4.556 -0.000 0.000 0.204 47 H C -0.895 174.505 175.328 0.119 0.000 1.296 47 H CA -0.503 55.564 56.048 0.031 0.000 0.194 47 H CB 1.438 31.222 29.762 0.036 0.000 1.611 47 H HN 0.339 nan 8.280 nan 0.000 0.340 48 K N 0.225 120.861 120.400 0.394 0.000 2.412 48 K HA 0.389 4.709 4.320 -0.000 0.000 0.267 48 K C -1.683 175.265 176.600 0.580 0.000 0.923 48 K CA -0.527 56.036 56.287 0.459 0.000 0.747 48 K CB 2.715 35.361 32.500 0.243 0.000 1.450 48 K HN 0.591 nan 8.250 nan 0.000 0.346 49 K N -0.152 120.386 120.400 0.230 0.000 2.774 49 K HA 0.646 4.966 4.320 -0.000 0.000 0.283 49 K C -2.271 174.254 176.600 -0.126 0.000 1.050 49 K CA -0.921 55.372 56.287 0.009 0.000 0.872 49 K CB 1.329 33.641 32.500 -0.314 0.000 1.434 49 K HN 0.604 nan 8.250 nan 0.000 0.372 50 A N 2.495 125.251 122.820 -0.106 0.000 2.520 50 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 50 A C -0.815 176.712 177.584 -0.095 0.000 1.051 50 A CA -1.024 50.955 52.037 -0.098 0.000 0.690 50 A CB 0.847 19.821 19.000 -0.043 0.000 1.281 50 A HN 0.678 nan 8.150 nan 0.000 0.402 51 I N 2.872 123.383 120.570 -0.099 0.000 2.742 51 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 51 I C 0.806 176.895 176.117 -0.047 0.000 1.186 51 I CA 0.358 61.610 61.300 -0.079 0.000 1.417 51 I CB -0.059 37.898 38.000 -0.072 0.000 1.377 51 I HN 0.578 nan 8.210 nan 0.000 0.556 52 R N 5.412 125.891 120.500 -0.035 0.000 3.212 52 R HA 0.691 5.031 4.340 -0.000 0.000 0.240 52 R C -1.018 175.273 176.300 -0.015 0.000 1.470 52 R CA -0.972 55.117 56.100 -0.018 0.000 1.041 52 R CB 1.312 31.609 30.300 -0.005 0.000 1.494 52 R HN 0.772 nan 8.270 nan 0.000 0.502 53 E N 0.369 120.565 120.200 -0.007 0.000 2.972 53 E HA 0.125 4.475 4.350 -0.000 0.000 0.311 53 E C -1.485 175.115 176.600 -0.001 0.000 1.132 53 E CA -0.648 55.749 56.400 -0.004 0.000 0.912 53 E CB 0.299 29.993 29.700 -0.009 0.000 1.174 53 E HN 0.487 nan 8.360 nan 0.000 0.462 54 N N 0.739 119.442 118.700 0.004 0.000 2.531 54 N HA 0.491 5.231 4.740 -0.000 0.000 0.290 54 N C 1.030 176.542 175.510 0.004 0.000 1.257 54 N CA 0.568 53.621 53.050 0.005 0.000 0.863 54 N CB 1.739 40.234 38.487 0.012 0.000 1.320 54 N HN 0.956 nan 8.380 nan 0.000 0.538 55 G N 0.003 108.805 108.800 0.004 0.000 2.587 55 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 55 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 55 G C 0.187 175.088 174.900 0.001 0.000 1.058 55 G CA 1.977 47.080 45.100 0.004 0.000 0.658 55 G HN 1.116 nan 8.290 nan 0.000 0.538 56 Q N -3.508 116.292 119.800 -0.000 0.000 2.818 56 Q HA 0.341 4.681 4.340 -0.000 0.000 0.327 56 Q C -0.479 175.518 176.000 -0.004 0.000 0.730 56 Q CA -0.501 55.300 55.803 -0.003 0.000 1.028 56 Q CB 0.171 28.907 28.738 -0.002 0.000 1.281 56 Q HN 0.674 nan 8.270 nan 0.000 0.480 57 V N 1.225 121.135 119.914 -0.006 0.000 2.843 57 V HA 0.311 4.431 4.120 -0.000 0.000 0.305 57 V C 0.217 176.305 176.094 -0.009 0.000 1.065 57 V CA 0.667 62.961 62.300 -0.010 0.000 1.116 57 V CB 0.632 32.448 31.823 -0.011 0.000 0.968 57 V HN 0.603 nan 8.190 nan 0.000 0.487 58 K N 0.898 121.289 120.400 -0.014 0.000 2.160 58 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 58 K C 0.181 176.763 176.600 -0.031 0.000 0.760 58 K CA 0.065 56.343 56.287 -0.016 0.000 0.613 58 K CB 1.836 34.333 32.500 -0.006 0.000 1.455 58 K HN 0.686 nan 8.250 nan 0.000 0.378 59 T N -2.499 112.030 114.554 -0.042 0.000 3.764 59 T HA 0.100 4.450 4.350 -0.000 0.000 0.300 59 T C 0.307 174.948 174.700 -0.098 0.000 0.943 59 T CA 0.275 62.328 62.100 -0.078 0.000 1.151 59 T CB -0.678 68.130 68.868 -0.100 0.000 1.116 59 T HN 0.948 nan 8.240 nan 0.000 0.483 60 V N -0.361 119.507 119.914 -0.078 0.000 3.891 60 V HA -0.207 3.913 4.120 -0.000 0.000 0.549 60 V C -0.142 175.897 176.094 -0.092 0.000 0.783 60 V CA -0.633 61.645 62.300 -0.038 0.000 2.125 60 V CB -1.020 30.824 31.823 0.035 0.000 2.483 60 V HN 0.639 nan 8.190 nan 0.000 0.524 61 W N 3.489 124.803 121.300 0.023 0.000 2.218 61 W HA 0.664 5.324 4.660 -0.000 0.000 0.326 61 W C 0.232 176.767 176.519 0.027 0.000 1.276 61 W CA 0.019 57.383 57.345 0.031 0.000 1.210 61 W CB 0.989 30.475 29.460 0.044 0.000 1.143 61 W HN 0.833 nan 8.180 nan 0.000 0.563 62 L N 4.143 125.514 121.223 0.247 0.000 2.446 62 L HA 0.364 4.704 4.340 -0.000 0.000 0.268 62 L C -0.020 176.947 176.870 0.161 0.000 0.975 62 L CA -0.414 54.517 54.840 0.152 0.000 0.848 62 L CB 1.125 43.228 42.059 0.073 0.000 1.225 62 L HN 0.358 nan 8.230 nan 0.000 0.410 63 S N 3.109 118.876 115.700 0.112 0.000 2.548 63 S HA 0.535 5.005 4.470 -0.000 0.000 0.277 63 S C 1.447 176.074 174.600 0.045 0.000 1.315 63 S CA -0.149 58.087 58.200 0.060 0.000 1.050 63 S CB 1.513 64.647 63.200 -0.109 0.000 0.918 63 S HN 0.899 nan 8.310 nan 0.000 0.497 64 A N 3.797 126.653 122.820 0.061 0.000 1.883 64 A HA -0.316 4.004 4.320 -0.000 0.000 0.222 64 A C 1.926 179.527 177.584 0.028 0.000 1.339 64 A CA 2.554 54.620 52.037 0.048 0.000 0.692 64 A CB -1.812 17.220 19.000 0.053 0.000 0.845 64 A HN 0.888 nan 8.150 nan 0.000 0.467 65 N N 0.113 118.819 118.700 0.010 0.000 2.493 65 N HA -0.048 4.692 4.740 -0.000 0.000 0.191 65 N C 1.341 176.858 175.510 0.013 0.000 1.041 65 N CA 1.468 54.520 53.050 0.005 0.000 0.904 65 N CB -0.384 38.093 38.487 -0.016 0.000 0.948 65 N HN 0.620 nan 8.380 nan 0.000 0.446 66 A N 0.027 122.857 122.820 0.017 0.000 1.920 66 A HA 0.202 4.522 4.320 -0.000 0.000 0.209 66 A C 1.992 179.606 177.584 0.049 0.000 1.229 66 A CA 0.018 52.076 52.037 0.034 0.000 0.671 66 A CB -0.572 18.446 19.000 0.030 0.000 0.886 66 A HN 0.232 nan 8.150 nan 0.000 0.461 67 L N -0.253 120.996 121.223 0.043 0.000 2.265 67 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 67 L C 2.453 179.344 176.870 0.035 0.000 1.117 67 L CA 1.723 56.586 54.840 0.038 0.000 0.782 67 L CB -0.188 41.893 42.059 0.037 0.000 0.914 67 L HN 0.512 nan 8.230 nan 0.000 0.441 68 R N -1.096 119.426 120.500 0.038 0.000 2.052 68 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 68 R C 2.128 178.459 176.300 0.051 0.000 1.165 68 R CA 1.977 58.099 56.100 0.037 0.000 0.939 68 R CB -0.720 29.600 30.300 0.033 0.000 0.834 68 R HN 0.156 nan 8.270 nan 0.000 0.435 69 T N 1.343 115.940 114.554 0.072 0.000 2.778 69 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 69 T C 1.572 176.360 174.700 0.148 0.000 1.050 69 T CA 1.317 63.495 62.100 0.131 0.000 1.137 69 T CB -0.112 68.843 68.868 0.145 0.000 0.860 69 T HN 0.188 nan 8.240 nan 0.000 0.468 70 L N 0.911 122.191 121.223 0.095 0.000 2.209 70 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 70 L C 2.713 179.582 176.870 -0.002 0.000 1.094 70 L CA 1.124 55.993 54.840 0.049 0.000 0.790 70 L CB -0.352 41.736 42.059 0.049 0.000 0.932 70 L HN 0.370 nan 8.230 nan 0.000 0.447 71 S N -0.489 115.218 115.700 0.011 0.000 2.419 71 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 71 S C 1.379 175.969 174.600 -0.016 0.000 1.019 71 S CA 0.610 58.808 58.200 -0.003 0.000 0.982 71 S CB -0.135 63.069 63.200 0.007 0.000 0.789 71 S HN 0.263 nan 8.310 nan 0.000 0.490 72 K N 1.703 122.095 120.400 -0.013 0.000 3.336 72 K HA 0.437 4.757 4.320 -0.000 0.000 0.252 72 K C 1.072 177.612 176.600 -0.100 0.000 1.031 72 K CA 0.055 56.325 56.287 -0.028 0.000 1.690 72 K CB -1.291 31.216 32.500 0.011 0.000 2.591 72 K HN 0.226 nan 8.250 nan 0.000 0.798 73 G N 4.386 113.102 108.800 -0.139 0.000 2.248 73 G HA2 0.143 4.103 3.960 -0.000 0.000 0.260 73 G HA3 0.143 4.103 3.960 -0.000 0.000 0.260 73 G C -2.191 172.288 174.900 -0.701 0.000 1.214 73 G CA -0.475 44.416 45.100 -0.348 0.000 0.979 73 G HN 0.147 nan 8.290 nan 0.000 0.454 74 P HA 0.148 nan 4.420 nan 0.000 0.275 74 P C -1.317 175.592 177.300 -0.652 0.000 1.227 74 P CA -0.142 62.692 63.100 -0.444 0.000 0.781 74 P CB 0.768 32.343 31.700 -0.207 0.000 0.906 75 Y N 2.006 122.306 120.300 0.001 0.000 2.526 75 Y HA 0.242 4.792 4.550 -0.000 0.000 0.328 75 Y C 1.376 177.277 175.900 0.002 0.000 0.995 75 Y CA -0.522 57.578 58.100 0.002 0.000 1.304 75 Y CB 1.540 40.001 38.460 0.001 0.000 1.096 75 Y HN 0.451 nan 8.280 nan 0.000 0.499 76 K N 0.316 120.784 120.400 0.113 0.000 3.517 76 K HA -0.225 4.095 4.320 -0.000 0.000 0.320 76 K C 0.688 177.316 176.600 0.045 0.000 0.769 76 K CA 1.541 57.870 56.287 0.070 0.000 1.397 76 K CB -1.101 31.445 32.500 0.078 0.000 1.376 76 K HN 0.807 nan 8.250 nan 0.000 0.456 77 G N 0.438 109.268 108.800 0.051 0.000 2.448 77 G HA2 0.630 4.590 3.960 -0.000 0.000 0.324 77 G HA3 0.630 4.590 3.960 -0.000 0.000 0.324 77 G C -1.301 173.604 174.900 0.007 0.000 1.203 77 G CA -0.543 44.576 45.100 0.031 0.000 0.954 77 G HN 0.081 nan 8.290 nan 0.000 0.480 78 I N 1.354 121.923 120.570 -0.002 0.000 2.433 78 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 78 I C 0.255 176.365 176.117 -0.012 0.000 1.001 78 I CA -0.700 60.590 61.300 -0.017 0.000 1.119 78 I CB 1.689 39.676 38.000 -0.021 0.000 1.289 78 I HN 0.516 nan 8.210 nan 0.000 0.438 79 E N 0.000 120.190 120.200 -0.016 0.000 2.725 79 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 79 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 79 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 79 E HN 0.000 nan 8.360 nan 0.000 0.440