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 1i5f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQEGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQEVSFE DATA SEQUENCE IVQGNRGPQA ANVVKL 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 0.227 1 M C 0.000 176.145 176.300 -0.258 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.198 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 Q N 1.070 120.618 119.800 -0.420 0.000 2.782 2 Q HA 0.684 5.024 4.340 0.000 0.000 0.308 2 Q C -1.671 174.096 176.000 -0.390 0.000 0.883 2 Q CA -1.165 54.412 55.803 -0.376 0.000 0.755 2 Q CB 1.930 30.439 28.738 -0.381 0.000 1.454 2 Q HN 0.680 nan 8.270 nan 0.000 0.452 3 E N -0.655 119.453 120.200 -0.153 0.000 2.244 3 E HA 0.784 5.134 4.350 0.000 0.000 0.266 3 E C -0.792 175.926 176.600 0.196 0.000 0.914 3 E CA -0.839 55.583 56.400 0.037 0.000 0.794 3 E CB 2.172 31.890 29.700 0.030 0.000 1.210 3 E HN 0.747 nan 8.360 nan 0.000 0.414 4 G N 1.095 110.079 108.800 0.307 0.000 2.706 4 G HA2 0.508 4.468 3.960 0.000 0.000 0.307 4 G HA3 0.508 4.468 3.960 0.000 0.000 0.307 4 G C -1.390 173.588 174.900 0.130 0.000 1.307 4 G CA -0.622 44.627 45.100 0.247 0.000 0.790 4 G HN 0.251 nan 8.290 nan 0.000 0.503 5 K N -0.346 120.099 120.400 0.074 0.000 2.426 5 K HA 0.551 4.872 4.320 0.000 0.000 0.251 5 K C -0.861 175.742 176.600 0.005 0.000 0.941 5 K CA -0.759 55.550 56.287 0.037 0.000 0.808 5 K CB 3.037 35.565 32.500 0.046 0.000 1.265 5 K HN 0.252 nan 8.250 nan 0.000 0.432 6 V N 3.923 123.830 119.914 -0.013 0.000 2.485 6 V HA -0.033 4.087 4.120 0.000 0.000 0.287 6 V C 1.537 177.658 176.094 0.044 0.000 1.022 6 V CA 0.485 62.772 62.300 -0.021 0.000 1.067 6 V CB 0.798 32.596 31.823 -0.043 0.000 0.967 6 V HN 0.790 nan 8.190 nan 0.000 0.479 7 K N 5.673 126.107 120.400 0.057 0.000 2.044 7 K HA 0.014 4.335 4.320 0.000 0.000 0.204 7 K C 0.333 177.112 176.600 0.299 0.000 1.049 7 K CA 1.021 57.400 56.287 0.154 0.000 0.945 7 K CB 0.347 32.944 32.500 0.161 0.000 0.724 7 K HN 0.826 nan 8.250 nan 0.000 0.440 8 W N -1.732 119.663 121.300 0.157 0.000 3.275 8 W HA 0.446 5.106 4.660 0.000 0.000 0.306 8 W C -2.273 174.384 176.519 0.231 0.000 1.259 8 W CA -1.176 56.263 57.345 0.158 0.000 1.194 8 W CB 0.249 29.784 29.460 0.125 0.000 1.375 8 W HN -0.116 nan 8.180 nan 0.000 0.564 9 F N 3.513 123.640 119.950 0.295 0.000 2.605 9 F HA 0.292 4.819 4.527 0.000 0.000 0.320 9 F C -0.932 174.973 175.800 0.176 0.000 1.159 9 F CA -0.621 57.425 58.000 0.077 0.000 0.999 9 F CB 1.472 40.443 39.000 -0.048 0.000 1.258 9 F HN 0.376 nan 8.300 nan 0.000 0.464 10 N N 5.449 124.001 118.700 -0.247 0.000 2.437 10 N HA 0.078 4.818 4.740 0.000 0.000 0.243 10 N C 0.421 175.733 175.510 -0.330 0.000 1.041 10 N CA 0.287 53.212 53.050 -0.208 0.000 0.940 10 N CB 0.514 38.832 38.487 -0.282 0.000 1.133 10 N HN 0.949 nan 8.380 nan 0.000 0.506 11 N N 2.890 121.606 118.700 0.028 0.000 2.188 11 N HA -0.168 4.572 4.740 0.000 0.000 0.184 11 N C 1.087 176.631 175.510 0.057 0.000 1.018 11 N CA 0.888 54.045 53.050 0.179 0.000 0.858 11 N CB 0.286 38.910 38.487 0.229 0.000 0.989 11 N HN 0.676 nan 8.380 nan 0.000 0.426 12 E N 0.711 120.909 120.200 -0.004 0.000 2.051 12 E HA -0.138 4.212 4.350 0.000 0.000 0.192 12 E C 1.551 178.126 176.600 -0.042 0.000 0.991 12 E CA 1.281 57.677 56.400 -0.008 0.000 0.799 12 E CB 0.199 29.895 29.700 -0.007 0.000 0.748 12 E HN 0.280 nan 8.360 nan 0.000 0.449 13 K N -1.200 119.133 120.400 -0.113 0.000 2.365 13 K HA 0.104 4.424 4.320 0.000 0.000 0.197 13 K C 0.912 177.487 176.600 -0.042 0.000 1.042 13 K CA 0.525 56.779 56.287 -0.054 0.000 0.987 13 K CB 0.492 32.934 32.500 -0.097 0.000 0.779 13 K HN 0.291 nan 8.250 nan 0.000 0.484 14 G N 1.630 110.272 108.800 -0.263 0.000 2.182 14 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 14 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 14 G C -0.410 174.281 174.900 -0.347 0.000 1.042 14 G CA 0.658 45.630 45.100 -0.213 0.000 0.775 14 G HN 0.428 nan 8.290 nan 0.000 0.501 15 Y N -2.950 116.822 120.300 -0.880 0.000 2.655 15 Y HA 0.850 5.401 4.550 0.000 0.000 0.336 15 Y C 0.479 175.729 175.900 -1.083 0.000 1.154 15 Y CA -0.851 56.751 58.100 -0.829 0.000 1.055 15 Y CB 0.959 39.236 38.460 -0.305 0.000 1.295 15 Y HN 1.031 nan 8.280 nan 0.000 0.465 16 G N 0.298 108.650 108.800 -0.747 0.000 2.510 16 G HA2 0.536 4.496 3.960 0.000 0.000 0.277 16 G HA3 0.536 4.496 3.960 0.000 0.000 0.277 16 G C -2.444 171.781 174.900 -1.126 0.000 1.223 16 G CA -1.002 43.497 45.100 -1.001 0.000 0.887 16 G HN 0.553 nan 8.290 nan 0.000 0.485 17 F N -0.153 119.279 119.950 -0.864 0.000 2.578 17 F HA 0.664 5.191 4.527 0.000 0.000 0.311 17 F C 0.024 175.614 175.800 -0.349 0.000 1.094 17 F CA -0.610 57.081 58.000 -0.514 0.000 0.923 17 F CB 2.390 41.126 39.000 -0.440 0.000 1.230 17 F HN 0.226 nan 8.300 nan 0.000 0.450 18 I N 2.496 122.982 120.570 -0.140 0.000 2.331 18 I HA 0.270 4.441 4.170 0.000 0.000 0.292 18 I C -0.276 175.820 176.117 -0.036 0.000 0.998 18 I CA -0.573 60.626 61.300 -0.169 0.000 1.267 18 I CB 1.290 39.004 38.000 -0.475 0.000 1.386 18 I HN 0.604 nan 8.210 nan 0.000 0.476 19 E N 6.177 126.388 120.200 0.018 0.000 2.266 19 E HA 0.564 4.914 4.350 0.000 0.000 0.277 19 E C -1.304 175.348 176.600 0.087 0.000 1.018 19 E CA -0.763 55.676 56.400 0.065 0.000 0.840 19 E CB 2.051 31.795 29.700 0.074 0.000 1.082 19 E HN 0.253 nan 8.360 nan 0.000 0.395 20 V N 2.595 122.575 119.914 0.110 0.000 2.487 20 V HA 0.136 4.256 4.120 0.000 0.000 0.298 20 V C -0.013 176.139 176.094 0.096 0.000 1.028 20 V CA -0.826 61.557 62.300 0.139 0.000 0.860 20 V CB 1.433 33.367 31.823 0.184 0.000 0.991 20 V HN 0.801 nan 8.190 nan 0.000 0.427 21 E N 2.993 123.244 120.200 0.083 0.000 2.415 21 E HA 0.299 4.649 4.350 0.000 0.000 0.260 21 E C 1.256 177.889 176.600 0.055 0.000 1.016 21 E CA 1.089 57.526 56.400 0.060 0.000 0.924 21 E CB 0.446 30.176 29.700 0.050 0.000 0.961 21 E HN 1.102 nan 8.360 nan 0.000 0.459 22 G N 2.821 111.649 108.800 0.048 0.000 2.162 22 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 22 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 22 G C 0.289 175.217 174.900 0.048 0.000 0.976 22 G CA 0.071 45.196 45.100 0.042 0.000 0.655 22 G HN 0.871 nan 8.290 nan 0.000 0.533 23 G N -1.261 107.576 108.800 0.061 0.000 2.866 23 G HA2 0.702 4.662 3.960 0.000 0.000 0.289 23 G HA3 0.702 4.662 3.960 0.000 0.000 0.289 23 G C -0.251 174.695 174.900 0.076 0.000 1.396 23 G CA 0.414 45.556 45.100 0.070 0.000 0.848 23 G HN 0.805 nan 8.290 nan 0.000 0.515 24 S N 0.475 116.224 115.700 0.083 0.000 2.580 24 S HA 0.307 4.777 4.470 0.000 0.000 0.274 24 S C -0.252 174.414 174.600 0.111 0.000 1.329 24 S CA -0.497 57.754 58.200 0.085 0.000 1.036 24 S CB 0.841 64.092 63.200 0.084 0.000 0.919 24 S HN 0.489 nan 8.310 nan 0.000 0.515 25 D N 1.303 121.765 120.400 0.104 0.000 2.449 25 D HA 0.196 4.836 4.640 0.000 0.000 0.236 25 D C -0.378 176.064 176.300 0.236 0.000 1.149 25 D CA 0.206 54.297 54.000 0.151 0.000 0.878 25 D CB 0.472 41.337 40.800 0.109 0.000 1.198 25 D HN 0.117 nan 8.370 nan 0.000 0.446 26 V N 2.816 122.852 119.914 0.204 0.000 2.487 26 V HA 0.181 4.301 4.120 0.000 0.000 0.298 26 V C -0.085 176.009 176.094 -0.000 0.000 1.028 26 V CA -1.029 61.339 62.300 0.114 0.000 0.860 26 V CB 1.312 33.087 31.823 -0.080 0.000 0.991 26 V HN 0.373 nan 8.190 nan 0.000 0.427 27 F N 5.603 125.420 119.950 -0.222 0.000 2.572 27 F HA 0.476 5.003 4.527 0.000 0.000 0.370 27 F C 0.001 175.532 175.800 -0.448 0.000 1.103 27 F CA 0.335 57.894 58.000 -0.735 0.000 1.286 27 F CB 0.975 39.657 39.000 -0.530 0.000 1.105 27 F HN 0.337 nan 8.300 nan 0.000 0.583 28 V N 7.199 126.353 119.914 -1.267 0.000 2.577 28 V HA 0.319 4.439 4.120 0.000 0.000 0.303 28 V C -1.295 174.278 176.094 -0.867 0.000 1.042 28 V CA -0.488 61.334 62.300 -0.797 0.000 0.872 28 V CB 1.313 32.873 31.823 -0.438 0.000 0.998 28 V HN 0.902 nan 8.190 nan 0.000 0.423 29 H N 5.599 124.313 119.070 -0.593 0.000 2.499 29 H HA 0.287 4.843 4.556 0.000 0.000 0.340 29 H C 0.815 176.089 175.328 -0.091 0.000 1.148 29 H CA 0.119 55.988 56.048 -0.299 0.000 1.215 29 H CB 1.829 31.475 29.762 -0.193 0.000 1.529 29 H HN 0.806 nan 8.280 nan 0.000 0.510 30 F N 1.829 121.515 119.950 -0.440 0.000 2.250 30 F HA -0.182 4.345 4.527 0.000 0.000 0.301 30 F C 2.074 177.803 175.800 -0.117 0.000 1.077 30 F CA 1.254 59.140 58.000 -0.191 0.000 1.348 30 F CB -1.091 37.787 39.000 -0.203 0.000 1.040 30 F HN 0.451 nan 8.300 nan 0.000 0.509 31 T N -1.911 112.275 114.554 -0.614 0.000 2.977 31 T HA 0.087 4.437 4.350 0.000 0.000 0.271 31 T C 1.827 176.467 174.700 -0.100 0.000 1.105 31 T CA 0.764 62.668 62.100 -0.327 0.000 1.116 31 T CB -0.717 67.984 68.868 -0.277 0.000 0.878 31 T HN 0.457 nan 8.240 nan 0.000 0.509 32 A N 0.787 123.568 122.820 -0.066 0.000 2.178 32 A HA 0.451 4.771 4.320 0.000 0.000 0.211 32 A C 1.010 178.576 177.584 -0.030 0.000 1.157 32 A CA -0.279 51.736 52.037 -0.037 0.000 0.780 32 A CB -0.346 18.632 19.000 -0.036 0.000 0.828 32 A HN 0.618 nan 8.150 nan 0.000 0.476 33 I N 1.703 122.253 120.570 -0.033 0.000 2.471 33 I HA 0.074 4.244 4.170 0.000 0.000 0.286 33 I C -0.057 176.048 176.117 -0.021 0.000 1.079 33 I CA -0.379 60.897 61.300 -0.040 0.000 1.398 33 I CB 0.745 38.706 38.000 -0.066 0.000 1.403 33 I HN 0.264 nan 8.210 nan 0.000 0.530 34 Q N 4.351 124.140 119.800 -0.019 0.000 2.260 34 Q HA 0.654 4.995 4.340 0.000 0.000 0.238 34 Q C 0.427 176.420 176.000 -0.011 0.000 0.948 34 Q CA -0.139 55.659 55.803 -0.009 0.000 0.895 34 Q CB 1.669 30.404 28.738 -0.004 0.000 1.218 34 Q HN 0.931 nan 8.270 nan 0.000 0.470 35 G N 1.186 109.983 108.800 -0.004 0.000 2.592 35 G HA2 -0.114 3.846 3.960 0.000 0.000 0.684 35 G HA3 -0.114 3.846 3.960 0.000 0.000 0.684 35 G C -1.156 173.745 174.900 0.002 0.000 1.291 35 G CA -0.784 44.314 45.100 -0.002 0.000 0.891 35 G HN 0.431 nan 8.290 nan 0.000 0.544 36 E N -0.317 119.886 120.200 0.006 0.000 2.280 36 E HA 0.708 5.058 4.350 0.000 0.000 0.264 36 E C 0.824 177.437 176.600 0.021 0.000 1.064 36 E CA 0.960 57.367 56.400 0.013 0.000 0.900 36 E CB 1.106 30.814 29.700 0.013 0.000 1.123 36 E HN 2.328 nan 8.360 nan 0.000 0.418 37 G N 0.184 109.005 108.800 0.035 0.000 2.661 37 G HA2 -0.199 3.761 3.960 0.000 0.000 0.685 37 G HA3 -0.199 3.761 3.960 0.000 0.000 0.685 37 G C -0.932 174.021 174.900 0.090 0.000 1.298 37 G CA -0.724 44.416 45.100 0.067 0.000 0.855 37 G HN 0.420 nan 8.290 nan 0.000 0.560 38 F N 1.343 121.277 119.950 -0.027 0.000 2.578 38 F HA 0.472 5.000 4.527 0.000 0.000 0.376 38 F C 1.067 176.840 175.800 -0.045 0.000 1.085 38 F CA -0.067 57.910 58.000 -0.039 0.000 1.260 38 F CB 0.663 39.636 39.000 -0.046 0.000 1.095 38 F HN 0.254 nan 8.300 nan 0.000 0.573 39 K N 5.317 125.404 120.400 -0.521 0.000 2.250 39 K HA 0.232 4.552 4.320 0.000 0.000 0.285 39 K C -0.120 176.317 176.600 -0.273 0.000 1.097 39 K CA -0.080 56.037 56.287 -0.284 0.000 0.913 39 K CB 0.682 33.098 32.500 -0.139 0.000 1.179 39 K HN 0.763 nan 8.250 nan 0.000 0.462 40 T N 2.249 116.713 114.554 -0.150 0.000 2.792 40 T HA 0.690 5.040 4.350 0.000 0.000 0.303 40 T C -1.621 172.773 174.700 -0.509 0.000 1.310 40 T CA -0.679 61.283 62.100 -0.230 0.000 1.007 40 T CB 0.992 69.956 68.868 0.160 0.000 1.335 40 T HN 0.375 nan 8.240 nan 0.000 0.504 41 L N 2.055 122.743 121.223 -0.892 0.000 2.434 41 L HA 0.655 4.995 4.340 0.000 0.000 0.260 41 L C -0.646 176.038 176.870 -0.310 0.000 0.983 41 L CA -1.043 53.419 54.840 -0.630 0.000 0.820 41 L CB 2.329 43.889 42.059 -0.832 0.000 1.361 41 L HN 0.551 nan 8.230 nan 0.000 0.410 42 E N 1.265 121.383 120.200 -0.137 0.000 2.202 42 E HA 0.298 4.648 4.350 0.000 0.000 0.272 42 E C -0.888 175.721 176.600 0.013 0.000 0.951 42 E CA -0.732 55.657 56.400 -0.019 0.000 0.813 42 E CB 1.901 31.597 29.700 -0.006 0.000 1.151 42 E HN 0.455 nan 8.360 nan 0.000 0.398 43 E N -0.107 120.138 120.200 0.075 0.000 2.568 43 E HA 0.090 4.441 4.350 0.000 0.000 0.262 43 E C 0.800 177.431 176.600 0.051 0.000 0.961 43 E CA 1.232 57.686 56.400 0.089 0.000 0.945 43 E CB 0.179 29.950 29.700 0.117 0.000 0.924 43 E HN 0.810 nan 8.360 nan 0.000 0.467 44 G N 2.810 111.638 108.800 0.047 0.000 2.199 44 G HA2 -0.354 3.607 3.960 0.000 0.000 0.254 44 G HA3 -0.354 3.607 3.960 0.000 0.000 0.254 44 G C 0.292 175.203 174.900 0.018 0.000 0.982 44 G CA 0.422 45.543 45.100 0.035 0.000 0.632 44 G HN 0.535 nan 8.290 nan 0.000 0.529 45 Q N 1.673 121.474 119.800 0.001 0.000 2.274 45 Q HA 0.465 4.805 4.340 0.000 0.000 0.280 45 Q C 0.312 176.309 176.000 -0.005 0.000 1.047 45 Q CA 0.327 56.122 55.803 -0.014 0.000 0.907 45 Q CB 0.226 28.935 28.738 -0.048 0.000 1.171 45 Q HN 0.553 nan 8.270 nan 0.000 0.381 46 E N 2.488 122.692 120.200 0.006 0.000 2.316 46 E HA 0.357 4.707 4.350 0.000 0.000 0.275 46 E C -0.776 175.839 176.600 0.025 0.000 1.029 46 E CA -0.404 56.010 56.400 0.023 0.000 0.871 46 E CB 0.944 30.658 29.700 0.024 0.000 1.022 46 E HN 0.537 nan 8.360 nan 0.000 0.418 47 V N -0.442 119.508 119.914 0.060 0.000 3.007 47 V HA 0.656 4.776 4.120 0.000 0.000 0.311 47 V C -0.306 175.892 176.094 0.174 0.000 1.120 47 V CA -1.062 61.290 62.300 0.087 0.000 0.980 47 V CB 1.874 33.732 31.823 0.059 0.000 1.033 47 V HN 0.679 nan 8.190 nan 0.000 0.429 48 S N 2.468 118.255 115.700 0.145 0.000 2.593 48 S HA 0.994 5.464 4.470 0.000 0.000 0.297 48 S C -0.741 173.997 174.600 0.229 0.000 1.112 48 S CA -0.499 57.777 58.200 0.125 0.000 1.043 48 S CB 1.544 64.754 63.200 0.016 0.000 1.054 48 S HN 2.050 nan 8.310 nan 0.000 0.516 49 F N -1.862 118.079 119.950 -0.016 0.000 2.807 49 F HA 0.701 5.228 4.527 0.000 0.000 0.316 49 F C -1.251 174.542 175.800 -0.010 0.000 1.162 49 F CA -1.105 56.884 58.000 -0.018 0.000 0.910 49 F CB 0.621 39.607 39.000 -0.024 0.000 1.314 49 F HN 0.586 nan 8.300 nan 0.000 0.454 50 E N 1.484 121.738 120.200 0.090 0.000 2.212 50 E HA 0.674 5.024 4.350 0.000 0.000 0.270 50 E C -1.154 175.562 176.600 0.193 0.000 0.956 50 E CA -1.034 55.378 56.400 0.021 0.000 0.825 50 E CB 2.948 32.662 29.700 0.022 0.000 1.167 50 E HN 0.547 nan 8.360 nan 0.000 0.400 51 I N 2.125 122.772 120.570 0.129 0.000 2.377 51 I HA 0.288 4.458 4.170 0.000 0.000 0.293 51 I C -0.210 175.958 176.117 0.086 0.000 0.987 51 I CA -0.936 60.462 61.300 0.162 0.000 1.185 51 I CB 1.336 39.440 38.000 0.173 0.000 1.341 51 I HN 0.244 nan 8.210 nan 0.000 0.455 52 V N 2.950 122.911 119.914 0.078 0.000 2.960 52 V HA 0.561 4.681 4.120 0.000 0.000 0.315 52 V C -0.794 175.324 176.094 0.039 0.000 1.087 52 V CA -0.768 61.559 62.300 0.045 0.000 0.982 52 V CB 2.017 33.859 31.823 0.032 0.000 1.039 52 V HN 0.663 nan 8.190 nan 0.000 0.437 53 Q N 2.051 121.864 119.800 0.022 0.000 2.372 53 Q HA 0.589 4.929 4.340 0.000 0.000 0.259 53 Q C 0.113 176.111 176.000 -0.003 0.000 0.993 53 Q CA 0.014 55.824 55.803 0.012 0.000 0.854 53 Q CB 1.870 30.615 28.738 0.010 0.000 1.231 53 Q HN 1.126 nan 8.270 nan 0.000 0.462 54 G N 1.444 110.236 108.800 -0.013 0.000 2.753 54 G HA2 0.146 4.106 3.960 0.000 0.000 0.285 54 G HA3 0.146 4.106 3.960 0.000 0.000 0.285 54 G C 0.635 175.510 174.900 -0.041 0.000 1.344 54 G CA -0.592 44.489 45.100 -0.031 0.000 1.050 54 G HN 0.759 nan 8.290 nan 0.000 0.532 55 N N -1.280 117.389 118.700 -0.051 0.000 2.364 55 N HA -0.109 4.631 4.740 0.000 0.000 0.183 55 N C 1.506 176.976 175.510 -0.066 0.000 1.022 55 N CA 0.647 53.666 53.050 -0.053 0.000 0.883 55 N CB 0.106 38.561 38.487 -0.053 0.000 0.965 55 N HN 0.193 nan 8.380 nan 0.000 0.438 56 R N 0.264 120.710 120.500 -0.091 0.000 2.334 56 R HA 0.268 4.608 4.340 0.000 0.000 0.216 56 R C 0.764 177.003 176.300 -0.102 0.000 0.905 56 R CA 0.634 56.663 56.100 -0.119 0.000 1.064 56 R CB 0.333 30.517 30.300 -0.194 0.000 1.046 56 R HN 0.427 nan 8.270 nan 0.000 0.508 57 G N 1.616 110.378 108.800 -0.064 0.000 2.409 57 G HA2 -0.168 3.792 3.960 0.000 0.000 0.421 57 G HA3 -0.168 3.792 3.960 0.000 0.000 0.421 57 G C -2.924 171.971 174.900 -0.009 0.000 1.259 57 G CA -1.120 43.961 45.100 -0.032 0.000 1.011 57 G HN -0.067 nan 8.290 nan 0.000 0.497 58 P HA 0.361 nan 4.420 nan 0.000 0.271 58 P C -0.425 176.926 177.300 0.085 0.000 1.216 58 P CA 0.332 63.467 63.100 0.058 0.000 0.776 58 P CB 1.127 32.875 31.700 0.080 0.000 0.881 59 Q N 0.902 120.761 119.800 0.097 0.000 2.534 59 Q HA 0.736 5.076 4.340 0.000 0.000 0.290 59 Q C -1.522 174.532 176.000 0.089 0.000 0.991 59 Q CA -1.336 54.545 55.803 0.131 0.000 0.783 59 Q CB 1.302 30.156 28.738 0.192 0.000 1.470 59 Q HN 0.362 nan 8.270 nan 0.000 0.406 60 A N 0.596 123.430 122.820 0.023 0.000 2.371 60 A HA 0.773 5.093 4.320 0.000 0.000 0.257 60 A C -0.469 177.144 177.584 0.048 0.000 1.089 60 A CA 0.311 52.368 52.037 0.033 0.000 0.794 60 A CB 0.524 19.435 19.000 -0.148 0.000 1.029 60 A HN 0.892 nan 8.150 nan 0.000 0.488 61 A N 1.419 124.299 122.820 0.100 0.000 2.469 61 A HA 0.665 4.985 4.320 0.000 0.000 0.299 61 A C 0.223 177.855 177.584 0.080 0.000 1.098 61 A CA -0.313 51.761 52.037 0.062 0.000 0.737 61 A CB 0.600 19.628 19.000 0.047 0.000 1.312 61 A HN 1.797 nan 8.150 nan 0.000 0.414 62 N N -0.180 118.546 118.700 0.043 0.000 2.727 62 N HA -0.136 4.604 4.740 0.000 0.000 0.251 62 N C -0.722 174.826 175.510 0.063 0.000 1.040 62 N CA 0.977 54.051 53.050 0.039 0.000 0.712 62 N CB -1.192 37.313 38.487 0.031 0.000 0.912 62 N HN 0.667 nan 8.380 nan 0.000 0.545 63 V N 1.363 121.306 119.914 0.048 0.000 2.389 63 V HA 0.278 4.398 4.120 0.000 0.000 0.264 63 V C 0.657 176.762 176.094 0.017 0.000 1.049 63 V CA -0.511 61.819 62.300 0.049 0.000 0.932 63 V CB 1.326 33.136 31.823 -0.021 0.000 1.011 63 V HN 0.127 nan 8.190 nan 0.000 0.475 64 V N 6.144 126.080 119.914 0.036 0.000 2.417 64 V HA 0.356 4.476 4.120 0.000 0.000 0.291 64 V C 0.242 176.342 176.094 0.009 0.000 1.024 64 V CA -1.121 61.188 62.300 0.014 0.000 0.861 64 V CB 1.738 33.570 31.823 0.016 0.000 0.985 64 V HN 0.786 nan 8.190 nan 0.000 0.436 65 K N 5.259 125.652 120.400 -0.012 0.000 2.339 65 K HA 0.475 4.795 4.320 0.000 0.000 0.286 65 K C -0.474 176.123 176.600 -0.004 0.000 1.050 65 K CA -0.153 56.124 56.287 -0.016 0.000 0.956 65 K CB 0.752 33.232 32.500 -0.034 0.000 0.990 65 K HN 0.481 nan 8.250 nan 0.000 0.475 66 L N 0.000 121.225 121.223 0.003 0.000 2.949 66 L HA 0.000 4.340 4.340 0.000 0.000 0.249 66 L CA 0.000 54.843 54.840 0.005 0.000 0.813 66 L CB 0.000 42.067 42.059 0.013 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502