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 3a1q_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV LRLRGG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.224 176.300 -0.127 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.087 0.000 0.000 2 Q N 2.522 122.215 119.800 -0.179 0.000 2.306 2 Q HA 0.916 5.258 4.340 0.003 0.000 0.265 2 Q C -1.119 174.614 176.000 -0.444 0.000 1.022 2 Q CA -0.975 54.665 55.803 -0.271 0.000 0.853 2 Q CB 2.816 31.396 28.738 -0.265 0.000 1.327 2 Q HN 0.840 nan 8.270 nan 0.000 0.449 3 I N -2.221 118.057 120.570 -0.487 0.000 3.145 3 I HA 0.687 4.859 4.170 0.003 0.000 0.313 3 I C -1.341 174.392 176.117 -0.638 0.000 1.122 3 I CA -1.454 59.511 61.300 -0.559 0.000 0.987 3 I CB 1.729 39.560 38.000 -0.282 0.000 1.236 3 I HN 0.515 nan 8.210 nan 0.000 0.453 4 F N 1.862 121.788 119.950 -0.041 0.000 2.507 4 F HA 0.755 5.283 4.527 0.002 0.000 0.327 4 F C -0.187 175.575 175.800 -0.065 0.000 1.068 4 F CA -1.032 56.940 58.000 -0.046 0.000 0.965 4 F CB 2.054 41.029 39.000 -0.041 0.000 1.192 4 F HN 0.101 nan 8.300 nan 0.000 0.476 5 V N 2.117 122.102 119.914 0.117 0.000 2.525 5 V HA 0.480 4.602 4.120 0.003 0.000 0.299 5 V C -0.799 175.285 176.094 -0.017 0.000 1.034 5 V CA -1.062 61.249 62.300 0.017 0.000 0.863 5 V CB 1.730 33.556 31.823 0.005 0.000 0.999 5 V HN 0.776 nan 8.190 nan 0.000 0.423 6 K N 1.955 122.289 120.400 -0.110 0.000 2.371 6 K HA 0.830 5.152 4.320 0.003 0.000 0.251 6 K C -0.313 176.241 176.600 -0.078 0.000 0.934 6 K CA -0.561 55.660 56.287 -0.110 0.000 0.798 6 K CB 2.317 34.717 32.500 -0.165 0.000 1.204 6 K HN 0.618 nan 8.250 nan 0.000 0.427 7 T N -0.363 114.178 114.554 -0.022 0.000 2.902 7 T HA 0.248 4.600 4.350 0.003 0.000 0.280 7 T C 1.350 176.072 174.700 0.036 0.000 0.992 7 T CA -1.002 61.108 62.100 0.016 0.000 1.015 7 T CB 0.642 69.518 68.868 0.012 0.000 1.044 7 T HN 0.612 nan 8.240 nan 0.000 0.520 8 L N 0.353 121.609 121.223 0.055 0.000 2.187 8 L HA -0.078 4.264 4.340 0.003 0.000 0.213 8 L C 3.009 179.900 176.870 0.035 0.000 1.100 8 L CA 1.240 56.115 54.840 0.060 0.000 0.765 8 L CB -0.782 41.305 42.059 0.048 0.000 0.904 8 L HN 0.859 nan 8.230 nan 0.000 0.437 9 T N -1.246 113.321 114.554 0.022 0.000 3.035 9 T HA 0.042 4.394 4.350 0.003 0.000 0.268 9 T C 1.380 176.084 174.700 0.007 0.000 1.109 9 T CA 1.196 63.304 62.100 0.013 0.000 1.119 9 T CB -0.024 68.849 68.868 0.009 0.000 0.900 9 T HN 0.682 nan 8.240 nan 0.000 0.503 10 G N 0.785 109.588 108.800 0.005 0.000 2.184 10 G HA2 -0.162 3.800 3.960 0.003 0.000 0.206 10 G HA3 -0.162 3.800 3.960 0.003 0.000 0.206 10 G C 0.156 175.046 174.900 -0.017 0.000 0.995 10 G CA -0.136 44.960 45.100 -0.007 0.000 0.651 10 G HN 0.458 nan 8.290 nan 0.000 0.511 11 K N 1.912 122.306 120.400 -0.010 0.000 2.416 11 K HA 0.415 4.737 4.320 0.003 0.000 0.283 11 K C -0.488 176.103 176.600 -0.015 0.000 1.037 11 K CA 0.547 56.829 56.287 -0.010 0.000 0.995 11 K CB 0.144 32.642 32.500 -0.002 0.000 0.938 11 K HN 0.176 nan 8.250 nan 0.000 0.475 12 T N 5.772 120.319 114.554 -0.013 0.000 2.792 12 T HA 0.491 4.844 4.350 0.003 0.000 0.280 12 T C 0.121 174.840 174.700 0.032 0.000 0.990 12 T CA -0.555 61.543 62.100 -0.003 0.000 0.960 12 T CB 0.777 69.624 68.868 -0.035 0.000 0.939 12 T HN 0.425 nan 8.240 nan 0.000 0.439 13 I N 3.325 123.928 120.570 0.054 0.000 2.378 13 I HA 0.388 4.560 4.170 0.003 0.000 0.291 13 I C 0.680 176.864 176.117 0.112 0.000 0.992 13 I CA -0.847 60.489 61.300 0.061 0.000 1.154 13 I CB 1.877 39.895 38.000 0.029 0.000 1.315 13 I HN 0.616 nan 8.210 nan 0.000 0.448 14 T N 5.529 120.152 114.554 0.115 0.000 2.795 14 T HA 0.745 5.097 4.350 0.003 0.000 0.282 14 T C -0.576 174.115 174.700 -0.016 0.000 0.980 14 T CA -0.653 61.506 62.100 0.098 0.000 1.012 14 T CB 1.011 69.983 68.868 0.173 0.000 0.936 14 T HN 0.365 nan 8.240 nan 0.000 0.457 15 L N 1.680 122.845 121.223 -0.096 0.000 2.341 15 L HA 0.670 5.012 4.340 0.003 0.000 0.267 15 L C -0.156 176.642 176.870 -0.119 0.000 1.009 15 L CA -1.236 53.551 54.840 -0.088 0.000 0.819 15 L CB 2.133 44.144 42.059 -0.080 0.000 1.323 15 L HN 0.603 nan 8.230 nan 0.000 0.425 16 E N 1.779 121.929 120.200 -0.082 0.000 2.109 16 E HA 0.533 4.885 4.350 0.003 0.000 0.278 16 E C -1.050 175.506 176.600 -0.073 0.000 0.954 16 E CA -0.386 55.966 56.400 -0.080 0.000 0.779 16 E CB 1.337 31.005 29.700 -0.054 0.000 1.093 16 E HN 0.385 nan 8.360 nan 0.000 0.401 17 V N 0.630 120.494 119.914 -0.084 0.000 3.182 17 V HA 0.723 4.845 4.120 0.003 0.000 0.308 17 V C -0.815 175.241 176.094 -0.064 0.000 1.240 17 V CA -0.980 61.278 62.300 -0.071 0.000 1.063 17 V CB 2.259 34.033 31.823 -0.082 0.000 1.076 17 V HN 0.446 nan 8.190 nan 0.000 0.446 18 E N 0.660 120.829 120.200 -0.052 0.000 2.288 18 E HA 0.482 4.834 4.350 0.003 0.000 0.268 18 E C -2.394 174.181 176.600 -0.042 0.000 0.885 18 E CA -2.117 54.257 56.400 -0.043 0.000 0.767 18 E CB 2.223 31.903 29.700 -0.032 0.000 1.220 18 E HN 0.474 nan 8.360 nan 0.000 0.427 19 P HA -0.176 nan 4.420 nan 0.000 0.218 19 P C 1.079 178.364 177.300 -0.025 0.000 1.146 19 P CA 1.453 64.532 63.100 -0.035 0.000 0.813 19 P CB 0.282 31.964 31.700 -0.030 0.000 0.778 20 S N -2.794 112.893 115.700 -0.022 0.000 2.562 20 S HA -0.004 4.468 4.470 0.003 0.000 0.221 20 S C 0.656 175.249 174.600 -0.013 0.000 0.975 20 S CA -0.015 58.175 58.200 -0.017 0.000 0.918 20 S CB -0.898 62.293 63.200 -0.016 0.000 0.772 20 S HN 0.036 nan 8.310 nan 0.000 0.531 21 D N 3.857 124.248 120.400 -0.016 0.000 2.493 21 D HA 0.180 4.822 4.640 0.003 0.000 0.240 21 D C 0.696 176.998 176.300 0.003 0.000 1.142 21 D CA 0.643 54.636 54.000 -0.012 0.000 0.872 21 D CB 1.024 41.810 40.800 -0.022 0.000 1.173 21 D HN 0.506 nan 8.370 nan 0.000 0.467 22 T N -0.323 114.236 114.554 0.008 0.000 2.882 22 T HA 0.178 4.530 4.350 0.003 0.000 0.287 22 T C 1.797 176.515 174.700 0.031 0.000 1.014 22 T CA -0.935 61.181 62.100 0.026 0.000 1.049 22 T CB 0.854 69.734 68.868 0.021 0.000 1.001 22 T HN 0.099 nan 8.240 nan 0.000 0.525 23 I N 0.673 121.278 120.570 0.058 0.000 2.208 23 I HA -0.129 4.043 4.170 0.003 0.000 0.245 23 I C 2.595 178.725 176.117 0.021 0.000 1.097 23 I CA 1.582 62.908 61.300 0.043 0.000 1.363 23 I CB -1.384 36.657 38.000 0.069 0.000 1.051 23 I HN 0.931 nan 8.210 nan 0.000 0.413 24 E N 0.751 120.967 120.200 0.026 0.000 2.160 24 E HA -0.288 4.064 4.350 0.003 0.000 0.195 24 E C 1.896 178.500 176.600 0.007 0.000 0.991 24 E CA 1.530 57.940 56.400 0.016 0.000 0.810 24 E CB -0.013 29.698 29.700 0.017 0.000 0.742 24 E HN 0.394 nan 8.360 nan 0.000 0.466 25 N N -0.670 118.034 118.700 0.006 0.000 2.300 25 N HA -0.091 4.651 4.740 0.003 0.000 0.179 25 N C 1.589 177.095 175.510 -0.008 0.000 1.016 25 N CA 0.765 53.814 53.050 -0.002 0.000 0.876 25 N CB 0.213 38.698 38.487 -0.003 0.000 0.979 25 N HN -0.017 nan 8.380 nan 0.000 0.432 26 V N 0.797 120.706 119.914 -0.009 0.000 2.358 26 V HA -0.176 3.946 4.120 0.003 0.000 0.246 26 V C 2.023 178.108 176.094 -0.015 0.000 1.047 26 V CA 1.489 63.777 62.300 -0.019 0.000 1.035 26 V CB -0.376 31.431 31.823 -0.026 0.000 0.658 26 V HN 0.313 nan 8.190 nan 0.000 0.452 27 K N 0.563 120.959 120.400 -0.008 0.000 2.057 27 K HA -0.125 4.197 4.320 0.003 0.000 0.207 27 K C 2.292 178.889 176.600 -0.004 0.000 1.049 27 K CA 1.516 57.800 56.287 -0.005 0.000 0.931 27 K CB -0.490 32.010 32.500 -0.000 0.000 0.714 27 K HN 0.459 nan 8.250 nan 0.000 0.440 28 A N 1.738 124.556 122.820 -0.004 0.000 1.978 28 A HA -0.207 4.115 4.320 0.003 0.000 0.220 28 A C 1.783 179.363 177.584 -0.006 0.000 1.170 28 A CA 1.557 53.592 52.037 -0.004 0.000 0.636 28 A CB -0.267 18.731 19.000 -0.004 0.000 0.810 28 A HN 0.216 nan 8.150 nan 0.000 0.448 29 K N -0.716 119.678 120.400 -0.010 0.000 2.228 29 K HA 0.150 4.472 4.320 0.003 0.000 0.202 29 K C 1.621 178.215 176.600 -0.011 0.000 1.051 29 K CA 0.926 57.206 56.287 -0.013 0.000 0.960 29 K CB -0.161 32.327 32.500 -0.020 0.000 0.743 29 K HN 0.519 nan 8.250 nan 0.000 0.458 30 I N 1.255 121.820 120.570 -0.009 0.000 2.286 30 I HA -0.259 3.914 4.170 0.003 0.000 0.245 30 I C 2.777 178.892 176.117 -0.003 0.000 1.104 30 I CA 1.073 62.370 61.300 -0.006 0.000 1.397 30 I CB -0.160 37.837 38.000 -0.005 0.000 1.072 30 I HN 0.242 nan 8.210 nan 0.000 0.417 31 Q N 1.186 120.985 119.800 -0.003 0.000 2.084 31 Q HA -0.275 4.067 4.340 0.003 0.000 0.202 31 Q C 1.568 177.567 176.000 -0.001 0.000 0.978 31 Q CA 2.202 58.004 55.803 -0.001 0.000 0.844 31 Q CB 0.007 28.745 28.738 -0.001 0.000 0.898 31 Q HN 0.435 nan 8.270 nan 0.000 0.426 32 D N 0.026 120.424 120.400 -0.003 0.000 2.117 32 D HA -0.124 4.518 4.640 0.003 0.000 0.197 32 D C 1.524 177.822 176.300 -0.002 0.000 0.987 32 D CA 1.389 55.387 54.000 -0.003 0.000 0.829 32 D CB 0.166 40.963 40.800 -0.005 0.000 0.961 32 D HN 0.243 nan 8.370 nan 0.000 0.460 33 K N -0.299 120.100 120.400 -0.002 0.000 2.314 33 K HA 0.055 4.377 4.320 0.003 0.000 0.198 33 K C 0.977 177.578 176.600 0.002 0.000 1.045 33 K CA 0.681 56.968 56.287 0.000 0.000 0.988 33 K CB 0.506 33.006 32.500 0.000 0.000 0.783 33 K HN 0.030 nan 8.250 nan 0.000 0.484 34 E N -0.987 119.214 120.200 0.002 0.000 2.541 34 E HA 0.100 4.452 4.350 0.003 0.000 0.219 34 E C 0.963 177.565 176.600 0.002 0.000 0.922 34 E CA 0.497 56.898 56.400 0.003 0.000 1.095 34 E CB 1.396 31.098 29.700 0.003 0.000 1.112 34 E HN 0.341 nan 8.360 nan 0.000 0.516 35 G N 2.030 110.831 108.800 0.001 0.000 2.179 35 G HA2 -0.299 3.663 3.960 0.003 0.000 0.260 35 G HA3 -0.299 3.663 3.960 0.003 0.000 0.260 35 G C 0.424 175.325 174.900 0.002 0.000 0.977 35 G CA 0.337 45.438 45.100 0.001 0.000 0.641 35 G HN 0.276 nan 8.290 nan 0.000 0.533 36 I N 2.512 123.083 120.570 0.002 0.000 2.505 36 I HA 0.216 4.388 4.170 0.003 0.000 0.287 36 I C -1.830 174.288 176.117 0.003 0.000 1.104 36 I CA -1.836 59.466 61.300 0.003 0.000 1.387 36 I CB 0.807 38.810 38.000 0.004 0.000 1.404 36 I HN -0.106 nan 8.210 nan 0.000 0.528 37 P HA 0.066 nan 4.420 nan 0.000 0.268 37 P C -1.982 175.320 177.300 0.003 0.000 1.204 37 P CA -0.945 62.157 63.100 0.003 0.000 0.768 37 P CB 0.259 31.961 31.700 0.003 0.000 0.842 38 P HA -0.248 nan 4.420 nan 0.000 0.216 38 P C 0.784 178.088 177.300 0.005 0.000 1.154 38 P CA 1.688 64.791 63.100 0.004 0.000 0.865 38 P CB -0.283 31.419 31.700 0.004 0.000 0.789 39 D N -1.745 118.659 120.400 0.006 0.000 2.378 39 D HA -0.153 4.489 4.640 0.003 0.000 0.222 39 D C 1.381 177.685 176.300 0.007 0.000 0.980 39 D CA 0.884 54.888 54.000 0.007 0.000 0.907 39 D CB -0.899 39.905 40.800 0.006 0.000 0.899 39 D HN 0.190 nan 8.370 nan 0.000 0.527 40 Q N -0.257 119.547 119.800 0.006 0.000 2.319 40 Q HA 0.163 4.505 4.340 0.003 0.000 0.209 40 Q C 0.142 176.147 176.000 0.008 0.000 0.884 40 Q CA 0.194 56.001 55.803 0.007 0.000 0.938 40 Q CB 0.453 29.194 28.738 0.006 0.000 1.098 40 Q HN 0.533 nan 8.270 nan 0.000 0.517 41 Q N 0.785 120.589 119.800 0.007 0.000 2.241 41 Q HA 0.428 4.770 4.340 0.003 0.000 0.254 41 Q C -0.326 175.680 176.000 0.009 0.000 0.917 41 Q CA -0.180 55.628 55.803 0.008 0.000 0.919 41 Q CB 1.494 30.236 28.738 0.006 0.000 1.237 41 Q HN -0.147 nan 8.270 nan 0.000 0.434 42 R N 2.716 123.222 120.500 0.011 0.000 2.473 42 R HA 0.424 4.766 4.340 0.003 0.000 0.303 42 R C -1.162 175.146 176.300 0.014 0.000 1.002 42 R CA -0.441 55.666 56.100 0.011 0.000 0.884 42 R CB 1.101 31.409 30.300 0.013 0.000 1.173 42 R HN 0.546 nan 8.270 nan 0.000 0.464 43 L N 4.655 125.880 121.223 0.003 0.000 2.322 43 L HA 0.639 4.981 4.340 0.003 0.000 0.279 43 L C -0.047 176.821 176.870 -0.002 0.000 1.036 43 L CA -0.739 54.104 54.840 0.006 0.000 0.807 43 L CB 1.475 43.523 42.059 -0.018 0.000 1.226 43 L HN 0.437 nan 8.230 nan 0.000 0.433 44 I N 2.373 122.974 120.570 0.050 0.000 2.619 44 I HA 0.430 4.602 4.170 0.003 0.000 0.292 44 I C -1.350 174.868 176.117 0.168 0.000 1.100 44 I CA -0.496 60.836 61.300 0.054 0.000 1.043 44 I CB 2.640 40.664 38.000 0.040 0.000 1.239 44 I HN 0.344 nan 8.210 nan 0.000 0.420 45 F N 5.225 125.135 119.950 -0.068 0.000 2.574 45 F HA 0.653 5.182 4.527 0.002 0.000 0.313 45 F C 0.467 176.254 175.800 -0.020 0.000 1.130 45 F CA -0.515 57.473 58.000 -0.020 0.000 0.936 45 F CB 1.902 40.868 39.000 -0.056 0.000 1.219 45 F HN 0.651 nan 8.300 nan 0.000 0.445 46 A N 3.695 126.045 122.820 -0.784 0.000 2.745 46 A HA 0.150 4.472 4.320 0.003 0.000 0.296 46 A C 1.672 179.097 177.584 -0.265 0.000 1.500 46 A CA 1.635 53.306 52.037 -0.609 0.000 0.766 46 A CB -2.192 16.375 19.000 -0.723 0.000 1.030 46 A HN 2.768 nan 8.150 nan 0.000 0.489 47 G N -1.801 106.882 108.800 -0.196 0.000 2.184 47 G HA2 -0.304 3.658 3.960 0.003 0.000 0.264 47 G HA3 -0.304 3.658 3.960 0.003 0.000 0.264 47 G C 0.096 174.957 174.900 -0.065 0.000 0.975 47 G CA 1.516 46.545 45.100 -0.118 0.000 0.642 47 G HN 1.641 nan 8.290 nan 0.000 0.536 48 K N 0.394 120.765 120.400 -0.050 0.000 2.207 48 K HA 0.552 4.874 4.320 0.003 0.000 0.255 48 K C 0.008 176.585 176.600 -0.039 0.000 0.941 48 K CA -0.724 55.557 56.287 -0.011 0.000 0.825 48 K CB 1.012 33.543 32.500 0.051 0.000 1.119 48 K HN 0.169 nan 8.250 nan 0.000 0.430 49 Q N 4.309 124.094 119.800 -0.024 0.000 2.288 49 Q HA 0.220 4.562 4.340 0.003 0.000 0.258 49 Q C -0.740 175.208 176.000 -0.087 0.000 0.957 49 Q CA -0.482 55.297 55.803 -0.039 0.000 0.919 49 Q CB 0.718 29.453 28.738 -0.005 0.000 1.185 49 Q HN 0.539 nan 8.270 nan 0.000 0.408 50 L N 3.361 124.476 121.223 -0.180 0.000 2.371 50 L HA 0.284 4.626 4.340 0.003 0.000 0.272 50 L C 0.163 177.027 176.870 -0.011 0.000 1.124 50 L CA -0.492 54.175 54.840 -0.288 0.000 0.816 50 L CB 0.628 42.438 42.059 -0.414 0.000 1.129 50 L HN 0.498 nan 8.230 nan 0.000 0.448 51 E N 1.584 121.883 120.200 0.166 0.000 2.175 51 E HA 0.093 4.445 4.350 0.003 0.000 0.278 51 E C 0.057 176.733 176.600 0.127 0.000 0.969 51 E CA -0.501 55.985 56.400 0.144 0.000 0.796 51 E CB 1.596 31.394 29.700 0.163 0.000 1.104 51 E HN 0.454 nan 8.360 nan 0.000 0.395 52 D N 2.591 123.034 120.400 0.073 0.000 2.191 52 D HA -0.179 4.463 4.640 0.003 0.000 0.195 52 D C 1.620 177.954 176.300 0.058 0.000 1.003 52 D CA 1.782 55.815 54.000 0.055 0.000 0.867 52 D CB -0.054 40.767 40.800 0.035 0.000 0.926 52 D HN 0.707 nan 8.370 nan 0.000 0.450 53 G N -0.583 108.253 108.800 0.059 0.000 2.650 53 G HA2 -0.095 3.867 3.960 0.003 0.000 0.214 53 G HA3 -0.095 3.867 3.960 0.003 0.000 0.214 53 G C 0.922 175.847 174.900 0.041 0.000 1.136 53 G CA -0.061 45.064 45.100 0.042 0.000 0.789 53 G HN 0.105 nan 8.290 nan 0.000 0.536 54 R N 0.132 120.680 120.500 0.081 0.000 2.541 54 R HA 0.564 4.906 4.340 0.003 0.000 0.263 54 R C 0.598 176.945 176.300 0.079 0.000 1.112 54 R CA -0.123 56.007 56.100 0.049 0.000 1.170 54 R CB 0.541 30.855 30.300 0.023 0.000 1.167 54 R HN 0.153 nan 8.270 nan 0.000 0.582 55 T N -2.138 112.429 114.554 0.023 0.000 2.952 55 T HA 0.342 4.694 4.350 0.003 0.000 0.286 55 T C 1.372 176.129 174.700 0.097 0.000 1.024 55 T CA -0.903 61.221 62.100 0.040 0.000 1.029 55 T CB 0.768 69.632 68.868 -0.006 0.000 1.094 55 T HN 0.360 nan 8.240 nan 0.000 0.515 56 L N 1.143 122.407 121.223 0.069 0.000 2.127 56 L HA -0.110 4.232 4.340 0.003 0.000 0.211 56 L C 3.073 179.970 176.870 0.045 0.000 1.089 56 L CA 1.601 56.477 54.840 0.060 0.000 0.757 56 L CB -0.783 41.255 42.059 -0.036 0.000 0.899 56 L HN 0.946 nan 8.230 nan 0.000 0.434 57 S N -1.179 114.524 115.700 0.005 0.000 2.402 57 S HA -0.184 4.288 4.470 0.003 0.000 0.229 57 S C 1.576 176.156 174.600 -0.033 0.000 1.021 57 S CA 1.083 59.276 58.200 -0.012 0.000 0.974 57 S CB -0.363 62.823 63.200 -0.023 0.000 0.800 57 S HN 0.375 nan 8.310 nan 0.000 0.484 58 D N 0.837 121.177 120.400 -0.099 0.000 2.182 58 D HA -0.083 4.559 4.640 0.003 0.000 0.201 58 D C 0.747 176.871 176.300 -0.293 0.000 0.986 58 D CA 1.179 55.027 54.000 -0.253 0.000 0.847 58 D CB -0.279 40.249 40.800 -0.454 0.000 0.942 58 D HN 0.620 nan 8.370 nan 0.000 0.467 59 Y N 0.336 120.654 120.300 0.031 0.000 2.524 59 Y HA 0.153 4.705 4.550 0.003 0.000 0.266 59 Y C 0.430 176.398 175.900 0.112 0.000 1.180 59 Y CA -0.480 57.673 58.100 0.089 0.000 1.244 59 Y CB -0.228 38.297 38.460 0.108 0.000 1.125 59 Y HN -0.158 nan 8.280 nan 0.000 0.524 60 N N 0.535 119.323 118.700 0.147 0.000 2.721 60 N HA -0.229 4.513 4.740 0.003 0.000 0.249 60 N C -0.535 175.029 175.510 0.090 0.000 1.072 60 N CA 0.722 53.842 53.050 0.118 0.000 0.710 60 N CB -1.558 37.021 38.487 0.154 0.000 0.993 60 N HN 0.416 nan 8.380 nan 0.000 0.547 61 I N 1.547 122.080 120.570 -0.061 0.000 2.517 61 I HA -0.065 4.107 4.170 0.003 0.000 0.285 61 I C 1.428 177.445 176.117 -0.167 0.000 1.106 61 I CA 0.107 61.194 61.300 -0.354 0.000 1.402 61 I CB 0.444 38.148 38.000 -0.492 0.000 1.399 61 I HN 0.129 nan 8.210 nan 0.000 0.535 62 Q N 7.002 126.738 119.800 -0.106 0.000 2.293 62 Q HA 0.461 4.803 4.340 0.003 0.000 0.216 62 Q C 0.003 175.965 176.000 -0.064 0.000 1.003 62 Q CA -1.089 54.689 55.803 -0.042 0.000 0.995 62 Q CB 1.027 29.781 28.738 0.027 0.000 1.172 62 Q HN 0.488 nan 8.270 nan 0.000 0.518 63 R N 0.438 120.913 120.500 -0.041 0.000 2.537 63 R HA -0.119 4.223 4.340 0.003 0.000 0.281 63 R C -0.526 175.748 176.300 -0.044 0.000 0.988 63 R CA 1.021 57.086 56.100 -0.058 0.000 1.077 63 R CB -0.039 30.243 30.300 -0.031 0.000 0.932 63 R HN 0.915 nan 8.270 nan 0.000 0.409 64 E N 0.718 120.839 120.200 -0.132 0.000 2.722 64 E HA -0.220 4.132 4.350 0.003 0.000 0.265 64 E C -0.632 176.019 176.600 0.085 0.000 1.081 64 E CA 0.771 57.100 56.400 -0.118 0.000 0.781 64 E CB -0.883 28.886 29.700 0.115 0.000 1.372 64 E HN 0.595 nan 8.360 nan 0.000 0.423 65 S N 0.029 115.734 115.700 0.009 0.000 2.600 65 S HA 0.283 4.755 4.470 0.003 0.000 0.265 65 S C 0.352 175.064 174.600 0.185 0.000 1.325 65 S CA -0.098 58.177 58.200 0.125 0.000 1.002 65 S CB 1.322 64.477 63.200 -0.075 0.000 0.921 65 S HN 0.157 nan 8.310 nan 0.000 0.554 66 T N 2.598 117.345 114.554 0.322 0.000 2.786 66 T HA 0.479 4.831 4.350 0.003 0.000 0.283 66 T C -0.928 173.947 174.700 0.291 0.000 0.992 66 T CA -0.485 61.778 62.100 0.271 0.000 0.954 66 T CB 0.611 69.606 68.868 0.213 0.000 0.934 66 T HN 0.151 nan 8.240 nan 0.000 0.440 67 L N 3.568 124.873 121.223 0.136 0.000 2.322 67 L HA 0.469 4.811 4.340 0.003 0.000 0.279 67 L C -0.142 176.742 176.870 0.023 0.000 1.036 67 L CA -0.454 54.485 54.840 0.164 0.000 0.807 67 L CB 0.847 42.934 42.059 0.046 0.000 1.226 67 L HN 0.637 nan 8.230 nan 0.000 0.433 68 H N 2.642 121.769 119.070 0.094 0.000 2.488 68 H HA 0.606 5.164 4.556 0.003 0.000 0.322 68 H C -0.751 174.597 175.328 0.033 0.000 1.078 68 H CA -0.442 55.639 56.048 0.055 0.000 1.260 68 H CB 1.517 31.303 29.762 0.040 0.000 1.425 68 H HN 0.401 nan 8.280 nan 0.000 0.471 69 L N 4.082 125.356 121.223 0.086 0.000 2.329 69 L HA 0.624 4.966 4.340 0.003 0.000 0.279 69 L C -1.216 175.686 176.870 0.053 0.000 1.014 69 L CA -0.782 54.091 54.840 0.054 0.000 0.814 69 L CB 1.455 43.528 42.059 0.023 0.000 1.257 69 L HN 0.505 nan 8.230 nan 0.000 0.424 70 V N 6.272 126.211 119.914 0.042 0.000 2.588 70 V HA 0.513 4.635 4.120 0.003 0.000 0.304 70 V C -1.058 175.049 176.094 0.021 0.000 1.042 70 V CA -0.702 61.617 62.300 0.032 0.000 0.877 70 V CB 1.929 33.770 31.823 0.031 0.000 0.996 70 V HN 0.659 nan 8.190 nan 0.000 0.425 71 L N 7.283 128.516 121.223 0.017 0.000 2.305 71 L HA 0.547 4.889 4.340 0.003 0.000 0.281 71 L C 0.781 177.658 176.870 0.011 0.000 1.085 71 L CA -0.289 54.558 54.840 0.013 0.000 0.813 71 L CB 1.394 43.460 42.059 0.011 0.000 1.157 71 L HN 0.814 nan 8.230 nan 0.000 0.436 72 R N 3.714 124.220 120.500 0.010 0.000 2.615 72 R HA 0.274 4.616 4.340 0.003 0.000 0.270 72 R C 0.326 176.631 176.300 0.007 0.000 1.081 72 R CA -0.548 55.557 56.100 0.009 0.000 1.154 72 R CB 0.821 31.125 30.300 0.008 0.000 1.063 72 R HN 0.593 nan 8.270 nan 0.000 0.519 73 L N -0.227 121.000 121.223 0.007 0.000 2.463 73 L HA 0.252 4.594 4.340 0.003 0.000 0.219 73 L C 0.990 177.863 176.870 0.005 0.000 1.088 73 L CA 0.444 55.288 54.840 0.006 0.000 0.849 73 L CB -0.127 41.935 42.059 0.005 0.000 1.012 73 L HN 0.502 nan 8.230 nan 0.000 0.468 74 R N -0.763 119.740 120.500 0.005 0.000 2.854 74 R HA 0.394 4.736 4.340 0.003 0.000 0.271 74 R C 0.739 177.042 176.300 0.005 0.000 0.994 74 R CA -0.059 56.044 56.100 0.005 0.000 0.945 74 R CB 1.493 31.795 30.300 0.005 0.000 1.194 74 R HN -0.019 nan 8.270 nan 0.000 0.476 75 G N 0.896 109.699 108.800 0.005 0.000 3.026 75 G HA2 -0.159 3.803 3.960 0.003 0.000 0.247 75 G HA3 -0.159 3.803 3.960 0.003 0.000 0.247 75 G C 0.515 175.418 174.900 0.006 0.000 1.106 75 G CA 1.309 46.412 45.100 0.005 0.000 0.754 75 G HN 0.935 nan 8.290 nan 0.000 0.899 76 G N 0.000 108.804 108.800 0.007 0.000 5.446 76 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 76 G CA 0.000 45.105 45.100 0.008 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925