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 2hgq_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MPKMKTHKGA KKRVKITASG KVVAMKTGKR HLNWQKSGKE IRQKGRKFVL DATA SEQUENCE AKPEAERIKL LLPY 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 P HA 0.288 nan 4.420 nan 0.000 0.276 2 P C 0.446 177.765 177.300 0.032 0.000 1.243 2 P CA 0.262 63.377 63.100 0.027 0.000 0.768 2 P CB 1.877 33.595 31.700 0.030 0.000 0.856 3 K N 2.713 123.127 120.400 0.024 0.000 1.965 3 K HA -0.064 4.256 4.320 -0.000 0.000 0.218 3 K C 0.160 176.775 176.600 0.026 0.000 1.048 3 K CA 0.945 57.240 56.287 0.012 0.000 0.960 3 K CB -0.130 32.368 32.500 -0.002 0.000 0.732 3 K HN 0.466 nan 8.250 nan 0.000 0.444 4 M N 1.470 121.093 119.600 0.039 0.000 4.046 4 M HA -0.142 4.338 4.480 -0.000 0.000 0.157 4 M C -0.555 175.684 176.300 -0.101 0.000 1.532 4 M CA 0.305 55.665 55.300 0.100 0.000 1.097 4 M CB -1.358 31.458 32.600 0.361 0.000 1.346 4 M HN 0.577 nan 8.290 nan 0.000 0.192 5 K N 1.103 121.467 120.400 -0.060 0.000 2.600 5 K HA -0.109 4.211 4.320 -0.000 0.000 0.271 5 K C 0.271 176.657 176.600 -0.356 0.000 0.994 5 K CA 1.270 57.478 56.287 -0.133 0.000 1.026 5 K CB -0.055 32.422 32.500 -0.038 0.000 0.817 5 K HN 0.812 nan 8.250 nan 0.000 0.492 6 T N 2.373 116.793 114.554 -0.223 0.000 3.416 6 T HA 0.050 4.400 4.350 -0.000 0.000 0.247 6 T C 1.066 175.659 174.700 -0.178 0.000 0.973 6 T CA 0.330 62.294 62.100 -0.228 0.000 1.166 6 T CB -0.860 67.945 68.868 -0.106 0.000 1.040 6 T HN 0.604 nan 8.240 nan 0.000 0.746 7 H N 2.119 121.127 119.070 -0.103 0.000 2.278 7 H HA -0.236 4.320 4.556 -0.000 0.000 0.287 7 H C 2.252 177.492 175.328 -0.147 0.000 1.107 7 H CA 2.015 57.960 56.048 -0.172 0.000 1.192 7 H CB 0.011 29.691 29.762 -0.138 0.000 1.346 7 H HN 0.383 nan 8.280 nan 0.000 0.478 8 K N 0.239 120.650 120.400 0.019 0.000 2.005 8 K HA -0.229 4.091 4.320 -0.000 0.000 0.229 8 K C 2.470 179.062 176.600 -0.013 0.000 1.050 8 K CA 1.556 57.843 56.287 -0.001 0.000 0.994 8 K CB -1.295 31.200 32.500 -0.008 0.000 0.736 8 K HN 0.478 nan 8.250 nan 0.000 0.448 9 G N 0.196 108.982 108.800 -0.023 0.000 2.681 9 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 9 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 9 G C 1.640 176.543 174.900 0.006 0.000 1.210 9 G CA 2.572 47.669 45.100 -0.005 0.000 0.783 9 G HN 0.502 nan 8.290 nan 0.000 0.609 10 A N 0.925 123.727 122.820 -0.030 0.000 1.940 10 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 10 A C 2.314 179.945 177.584 0.078 0.000 1.190 10 A CA 2.591 54.625 52.037 -0.004 0.000 0.647 10 A CB -0.506 18.283 19.000 -0.352 0.000 0.821 10 A HN 0.540 nan 8.150 nan 0.000 0.457 11 K N -0.087 120.308 120.400 -0.008 0.000 1.973 11 K HA -0.079 4.241 4.320 -0.000 0.000 0.212 11 K C 0.932 177.573 176.600 0.068 0.000 1.047 11 K CA 1.183 57.501 56.287 0.051 0.000 0.937 11 K CB -0.250 32.257 32.500 0.013 0.000 0.721 11 K HN 0.284 nan 8.250 nan 0.000 0.440 12 K N 2.126 122.554 120.400 0.045 0.000 2.395 12 K HA -0.010 4.310 4.320 -0.000 0.000 0.283 12 K C -0.109 176.521 176.600 0.051 0.000 1.068 12 K CA 0.224 56.538 56.287 0.046 0.000 1.039 12 K CB 0.197 32.720 32.500 0.039 0.000 0.924 12 K HN 0.180 nan 8.250 nan 0.000 0.468 13 R N 0.967 121.497 120.500 0.050 0.000 3.391 13 R HA -0.328 4.012 4.340 -0.000 0.000 0.621 13 R C -0.070 176.259 176.300 0.049 0.000 0.241 13 R CA 1.526 57.650 56.100 0.040 0.000 1.909 13 R CB -1.356 28.961 30.300 0.028 0.000 0.804 13 R HN 0.446 nan 8.270 nan 0.000 0.642 14 V N 0.789 120.718 119.914 0.025 0.000 4.700 14 V HA -0.176 3.944 4.120 -0.000 0.000 0.388 14 V C -0.765 175.337 176.094 0.013 0.000 0.654 14 V CA 1.074 63.387 62.300 0.022 0.000 1.587 14 V CB -0.763 31.090 31.823 0.050 0.000 1.932 14 V HN 0.399 nan 8.190 nan 0.000 0.480 15 K N 3.908 124.269 120.400 -0.066 0.000 2.371 15 K HA 0.798 5.118 4.320 -0.000 0.000 0.251 15 K C -0.380 176.122 176.600 -0.164 0.000 0.934 15 K CA -0.661 55.577 56.287 -0.082 0.000 0.798 15 K CB 2.613 35.063 32.500 -0.084 0.000 1.204 15 K HN 0.600 nan 8.250 nan 0.000 0.427 16 I N 0.230 120.734 120.570 -0.110 0.000 2.569 16 I HA 0.418 4.588 4.170 -0.000 0.000 0.296 16 I C 0.171 176.235 176.117 -0.088 0.000 1.028 16 I CA -1.080 60.148 61.300 -0.120 0.000 1.082 16 I CB 2.102 40.071 38.000 -0.051 0.000 1.264 16 I HN 0.465 nan 8.210 nan 0.000 0.429 17 T N 0.983 115.487 114.554 -0.083 0.000 2.772 17 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 17 T C 0.905 175.593 174.700 -0.021 0.000 0.994 17 T CA -0.591 61.480 62.100 -0.049 0.000 0.951 17 T CB 1.771 70.614 68.868 -0.041 0.000 0.933 17 T HN 0.760 nan 8.240 nan 0.000 0.447 18 A N 3.261 126.073 122.820 -0.014 0.000 2.204 18 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 18 A C 2.427 180.018 177.584 0.011 0.000 1.165 18 A CA 1.810 53.848 52.037 0.001 0.000 0.671 18 A CB -1.245 17.754 19.000 -0.002 0.000 0.792 18 A HN 1.148 nan 8.150 nan 0.000 0.473 19 S N -1.516 114.190 115.700 0.010 0.000 2.370 19 S HA 0.219 4.689 4.470 -0.000 0.000 0.226 19 S C 1.385 176.006 174.600 0.036 0.000 1.033 19 S CA 1.361 59.573 58.200 0.020 0.000 1.011 19 S CB -0.513 62.699 63.200 0.020 0.000 0.852 19 S HN 1.823 nan 8.310 nan 0.000 0.457 20 G N 0.218 109.047 108.800 0.049 0.000 2.828 20 G HA2 0.193 4.153 3.960 -0.000 0.000 0.226 20 G HA3 0.193 4.153 3.960 -0.000 0.000 0.226 20 G C -0.457 174.532 174.900 0.148 0.000 1.090 20 G CA -0.508 44.640 45.100 0.080 0.000 1.035 20 G HN 0.539 nan 8.290 nan 0.000 0.578 21 K N -1.259 119.209 120.400 0.114 0.000 2.556 21 K HA 0.845 5.165 4.320 -0.000 0.000 0.289 21 K C -0.924 175.485 176.600 -0.318 0.000 1.040 21 K CA -0.886 55.517 56.287 0.193 0.000 0.894 21 K CB 2.556 35.220 32.500 0.272 0.000 1.547 21 K HN 0.155 nan 8.250 nan 0.000 0.417 22 V N 0.073 119.093 119.914 -1.489 0.000 3.181 22 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 22 V C -1.322 173.781 176.094 -1.651 0.000 1.310 22 V CA -0.766 60.686 62.300 -1.414 0.000 1.067 22 V CB 2.422 33.685 31.823 -0.933 0.000 1.081 22 V HN 0.489 nan 8.190 nan 0.000 0.453 23 V N -0.431 119.067 119.914 -0.693 0.000 3.264 23 V HA 0.917 5.037 4.120 -0.000 0.000 0.294 23 V C -1.142 174.880 176.094 -0.121 0.000 1.429 23 V CA 0.094 62.211 62.300 -0.304 0.000 1.053 23 V CB 2.310 34.023 31.823 -0.184 0.000 1.128 23 V HN 1.374 nan 8.190 nan 0.000 0.452 24 A N 3.078 125.888 122.820 -0.017 0.000 2.498 24 A HA 0.882 5.202 4.320 -0.000 0.000 0.298 24 A C -0.602 176.992 177.584 0.016 0.000 1.075 24 A CA -0.785 51.259 52.037 0.011 0.000 0.714 24 A CB 1.670 20.698 19.000 0.047 0.000 1.299 24 A HN 0.735 nan 8.150 nan 0.000 0.407 25 M N 1.747 121.354 119.600 0.012 0.000 2.219 25 M HA -0.038 4.442 4.480 -0.000 0.000 0.340 25 M C 1.451 177.761 176.300 0.017 0.000 1.135 25 M CA 0.608 55.911 55.300 0.006 0.000 0.976 25 M CB -0.474 32.129 32.600 0.006 0.000 1.713 25 M HN 0.952 nan 8.290 nan 0.000 0.457 26 K N 1.158 121.562 120.400 0.006 0.000 2.148 26 K HA -0.277 4.043 4.320 -0.000 0.000 0.213 26 K C 1.075 177.686 176.600 0.019 0.000 1.050 26 K CA 2.356 58.648 56.287 0.009 0.000 0.932 26 K CB -0.230 32.261 32.500 -0.014 0.000 0.717 26 K HN 0.937 nan 8.250 nan 0.000 0.462 27 T N -1.060 113.506 114.554 0.020 0.000 7.814 27 T HA -0.253 4.097 4.350 -0.000 0.000 0.355 27 T C 1.142 175.873 174.700 0.050 0.000 1.456 27 T CA 1.439 63.567 62.100 0.047 0.000 2.464 27 T CB -1.492 67.414 68.868 0.063 0.000 2.795 27 T HN 0.629 nan 8.240 nan 0.000 1.240 28 G N 0.259 109.068 108.800 0.016 0.000 2.556 28 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 28 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 28 G C 1.261 176.188 174.900 0.045 0.000 1.156 28 G CA 1.649 46.758 45.100 0.015 0.000 0.766 28 G HN 0.702 nan 8.290 nan 0.000 0.583 29 K N -2.084 118.319 120.400 0.005 0.000 2.924 29 K HA 0.250 4.570 4.320 -0.000 0.000 0.232 29 K C 1.079 177.837 176.600 0.262 0.000 1.932 29 K CA -0.701 55.662 56.287 0.126 0.000 1.209 29 K CB 0.374 32.693 32.500 -0.301 0.000 2.242 29 K HN 0.069 nan 8.250 nan 0.000 0.463 30 R N 1.451 121.727 120.500 -0.373 0.000 2.236 30 R HA -0.269 4.071 4.340 -0.000 0.000 0.333 30 R C -0.401 176.225 176.300 0.545 0.000 0.978 30 R CA 1.420 57.359 56.100 -0.268 0.000 1.052 30 R CB -0.382 29.814 30.300 -0.172 0.000 0.805 30 R HN 0.515 nan 8.270 nan 0.000 0.424 31 H N -0.409 118.845 119.070 0.306 0.000 2.133 31 H HA -0.216 4.340 4.556 -0.000 0.000 0.319 31 H C -0.287 175.256 175.328 0.358 0.000 0.911 31 H CA 1.476 57.711 56.048 0.311 0.000 1.058 31 H CB -0.649 29.203 29.762 0.150 0.000 1.594 31 H HN 0.361 nan 8.280 nan 0.000 0.331 32 L N -0.217 121.191 121.223 0.309 0.000 2.150 32 L HA 0.120 4.460 4.340 -0.000 0.000 0.136 32 L C 1.192 177.792 176.870 -0.449 0.000 1.629 32 L CA -0.338 54.442 54.840 -0.100 0.000 1.014 32 L CB -0.327 41.709 42.059 -0.037 0.000 1.812 32 L HN 0.207 nan 8.230 nan 0.000 0.446 33 N N -0.399 117.619 118.700 -1.136 0.000 1.896 33 N HA 0.097 4.837 4.740 -0.000 0.000 0.244 33 N C -0.743 174.202 175.510 -0.942 0.000 1.164 33 N CA 0.740 53.206 53.050 -0.973 0.000 0.981 33 N CB -0.383 37.526 38.487 -0.964 0.000 1.319 33 N HN 0.605 nan 8.380 nan 0.000 0.437 34 W N -0.715 120.581 121.300 -0.006 0.000 3.441 34 W HA -0.102 4.558 4.660 -0.000 0.000 0.387 34 W C -0.039 176.481 176.519 0.001 0.000 1.513 34 W CA -0.424 56.922 57.345 0.001 0.000 0.702 34 W CB -2.256 27.209 29.460 0.008 0.000 2.685 34 W HN 0.308 nan 8.180 nan 0.000 1.125 35 Q N 0.797 120.668 119.800 0.117 0.000 2.307 35 Q HA 0.070 4.410 4.340 -0.000 0.000 0.216 35 Q C 1.748 177.820 176.000 0.120 0.000 0.931 35 Q CA 0.771 56.624 55.803 0.082 0.000 0.953 35 Q CB 0.000 28.755 28.738 0.029 0.000 1.006 35 Q HN 0.302 nan 8.270 nan 0.000 0.472 36 K N -0.954 119.574 120.400 0.214 0.000 2.353 36 K HA 0.077 4.397 4.320 -0.000 0.000 0.191 36 K C 0.840 177.514 176.600 0.125 0.000 1.102 36 K CA 1.147 57.561 56.287 0.211 0.000 1.131 36 K CB 0.031 32.727 32.500 0.326 0.000 1.566 36 K HN 0.264 nan 8.250 nan 0.000 0.490 37 S N -4.136 111.620 115.700 0.094 0.000 7.170 37 S HA 0.200 4.670 4.470 -0.000 0.000 0.067 37 S C 0.746 175.361 174.600 0.025 0.000 1.517 37 S CA -0.151 58.083 58.200 0.056 0.000 0.948 37 S CB -0.647 62.579 63.200 0.043 0.000 1.118 37 S HN 0.532 nan 8.310 nan 0.000 0.546 38 G N 2.006 110.812 108.800 0.009 0.000 3.414 38 G HA2 0.490 4.450 3.960 -0.000 0.000 0.189 38 G HA3 0.490 4.450 3.960 -0.000 0.000 0.189 38 G C 0.734 175.619 174.900 -0.025 0.000 1.329 38 G CA 0.638 45.733 45.100 -0.007 0.000 0.851 38 G HN 0.961 nan 8.290 nan 0.000 0.671 39 K N 0.640 121.027 120.400 -0.021 0.000 2.859 39 K HA -0.408 3.912 4.320 -0.000 0.000 0.200 39 K C 1.587 178.159 176.600 -0.046 0.000 0.923 39 K CA 2.842 59.113 56.287 -0.028 0.000 0.831 39 K CB -1.198 31.291 32.500 -0.017 0.000 1.414 39 K HN 0.666 nan 8.250 nan 0.000 0.535 40 E N 0.780 120.949 120.200 -0.052 0.000 2.058 40 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 40 E C 2.002 178.518 176.600 -0.139 0.000 0.997 40 E CA 1.434 57.782 56.400 -0.087 0.000 0.801 40 E CB -0.276 29.378 29.700 -0.075 0.000 0.746 40 E HN 0.416 nan 8.360 nan 0.000 0.450 41 I N 1.366 121.857 120.570 -0.132 0.000 3.233 41 I HA -0.128 4.042 4.170 -0.000 0.000 0.287 41 I C 1.364 177.414 176.117 -0.111 0.000 1.329 41 I CA 0.854 62.064 61.300 -0.151 0.000 1.385 41 I CB -1.069 36.874 38.000 -0.095 0.000 1.053 41 I HN -0.055 nan 8.210 nan 0.000 0.525 42 R N 1.055 121.499 120.500 -0.092 0.000 2.323 42 R HA -0.009 4.331 4.340 -0.000 0.000 0.198 42 R C 0.256 176.513 176.300 -0.071 0.000 0.988 42 R CA 0.382 56.442 56.100 -0.067 0.000 1.041 42 R CB -0.378 29.891 30.300 -0.051 0.000 0.926 42 R HN 0.326 nan 8.270 nan 0.000 0.476 43 Q N -0.450 119.290 119.800 -0.100 0.000 2.626 43 Q HA 0.243 4.583 4.340 -0.000 0.000 0.239 43 Q C -0.322 175.626 176.000 -0.086 0.000 1.101 43 Q CA -0.085 55.664 55.803 -0.088 0.000 0.918 43 Q CB 1.413 30.090 28.738 -0.102 0.000 1.151 43 Q HN -0.220 nan 8.270 nan 0.000 0.531 44 K N -0.396 119.967 120.400 -0.062 0.000 2.665 44 K HA 0.340 4.660 4.320 -0.000 0.000 0.194 44 K C 0.484 177.063 176.600 -0.035 0.000 1.135 44 K CA 0.086 56.342 56.287 -0.051 0.000 1.089 44 K CB 0.432 32.898 32.500 -0.057 0.000 0.817 44 K HN 0.505 nan 8.250 nan 0.000 0.506 45 G N 0.259 109.042 108.800 -0.028 0.000 2.679 45 G HA2 0.247 4.207 3.960 -0.000 0.000 0.202 45 G HA3 0.247 4.207 3.960 -0.000 0.000 0.202 45 G C -0.427 174.465 174.900 -0.013 0.000 1.566 45 G CA -0.398 44.691 45.100 -0.019 0.000 1.074 45 G HN 0.263 nan 8.290 nan 0.000 0.564 46 R N -1.097 119.400 120.500 -0.005 0.000 2.919 46 R HA 0.630 4.970 4.340 -0.000 0.000 0.260 46 R C -0.860 175.456 176.300 0.026 0.000 1.067 46 R CA -0.813 55.288 56.100 0.002 0.000 1.003 46 R CB 2.043 32.336 30.300 -0.011 0.000 1.192 46 R HN 0.688 nan 8.270 nan 0.000 0.488 47 K N 0.095 120.523 120.400 0.048 0.000 2.555 47 K HA 0.542 4.862 4.320 -0.000 0.000 0.279 47 K C -1.580 175.143 176.600 0.205 0.000 0.986 47 K CA -0.859 55.487 56.287 0.099 0.000 0.880 47 K CB 2.184 34.730 32.500 0.078 0.000 1.474 47 K HN 0.550 nan 8.250 nan 0.000 0.433 48 F N 1.183 121.135 119.950 0.003 0.000 2.604 48 F HA 0.408 4.935 4.527 -0.000 0.000 0.316 48 F C -1.595 174.208 175.800 0.006 0.000 1.136 48 F CA -1.067 56.937 58.000 0.006 0.000 0.989 48 F CB 1.980 40.983 39.000 0.006 0.000 1.258 48 F HN 0.272 nan 8.300 nan 0.000 0.451 49 V N 6.940 126.736 119.914 -0.198 0.000 2.370 49 V HA 0.319 4.439 4.120 -0.000 0.000 0.283 49 V C 0.242 175.976 176.094 -0.601 0.000 1.023 49 V CA -0.436 61.682 62.300 -0.303 0.000 0.857 49 V CB 1.305 33.054 31.823 -0.123 0.000 0.985 49 V HN 0.740 nan 8.190 nan 0.000 0.443 50 L N 4.629 125.565 121.223 -0.479 0.000 2.671 50 L HA 0.677 5.017 4.340 -0.000 0.000 0.188 50 L C 1.439 178.165 176.870 -0.239 0.000 1.165 50 L CA 1.100 55.679 54.840 -0.434 0.000 0.926 50 L CB 0.505 42.395 42.059 -0.282 0.000 1.664 50 L HN 0.940 nan 8.230 nan 0.000 0.512 51 A N -0.410 122.316 122.820 -0.157 0.000 5.295 51 A HA -0.451 3.869 4.320 -0.000 0.000 0.313 51 A C 1.614 179.146 177.584 -0.085 0.000 1.912 51 A CA 1.959 53.941 52.037 -0.091 0.000 0.714 51 A CB -1.917 17.038 19.000 -0.075 0.000 1.319 51 A HN 0.932 nan 8.150 nan 0.000 0.375 52 K N 0.456 120.818 120.400 -0.063 0.000 2.393 52 K HA -0.245 4.075 4.320 -0.000 0.000 0.213 52 K C -1.242 175.354 176.600 -0.007 0.000 0.942 52 K CA 2.601 58.868 56.287 -0.032 0.000 0.932 52 K CB -1.376 31.109 32.500 -0.025 0.000 1.087 52 K HN 0.706 nan 8.250 nan 0.000 0.504 53 P HA -0.097 nan 4.420 nan 0.000 0.261 53 P C -0.744 176.620 177.300 0.106 0.000 1.463 53 P CA 0.953 64.113 63.100 0.100 0.000 0.834 53 P CB 0.170 31.984 31.700 0.190 0.000 1.715 54 E N 0.578 120.812 120.200 0.056 0.000 2.290 54 E HA 0.146 4.496 4.350 -0.000 0.000 0.195 54 E C 2.321 178.947 176.600 0.043 0.000 0.938 54 E CA 0.851 57.280 56.400 0.047 0.000 1.018 54 E CB -1.146 28.568 29.700 0.023 0.000 1.042 54 E HN 0.089 nan 8.360 nan 0.000 0.483 55 A N 1.627 124.464 122.820 0.029 0.000 1.896 55 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 55 A C 1.908 179.508 177.584 0.027 0.000 1.206 55 A CA 2.515 54.565 52.037 0.021 0.000 0.647 55 A CB -0.927 18.082 19.000 0.015 0.000 0.828 55 A HN 0.219 nan 8.150 nan 0.000 0.455 56 E N -0.432 119.795 120.200 0.044 0.000 2.048 56 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 56 E C 2.017 178.647 176.600 0.050 0.000 1.021 56 E CA 1.686 58.118 56.400 0.053 0.000 0.825 56 E CB -0.488 29.271 29.700 0.097 0.000 0.756 56 E HN 0.684 nan 8.360 nan 0.000 0.454 57 R N 0.208 120.749 120.500 0.068 0.000 2.171 57 R HA -0.206 4.134 4.340 -0.000 0.000 0.226 57 R C 2.361 178.686 176.300 0.040 0.000 1.113 57 R CA 2.388 58.525 56.100 0.062 0.000 0.887 57 R CB -0.674 29.671 30.300 0.073 0.000 0.830 57 R HN 0.301 nan 8.270 nan 0.000 0.432 58 I N 0.562 121.151 120.570 0.032 0.000 2.399 58 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 58 I C 1.910 178.033 176.117 0.010 0.000 1.146 58 I CA 1.471 62.783 61.300 0.021 0.000 1.412 58 I CB -0.647 37.363 38.000 0.016 0.000 1.076 58 I HN 0.111 nan 8.210 nan 0.000 0.432 59 K N 1.065 121.466 120.400 0.002 0.000 1.991 59 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 59 K C 2.263 178.851 176.600 -0.019 0.000 1.049 59 K CA 1.942 58.215 56.287 -0.022 0.000 0.932 59 K CB -0.873 31.608 32.500 -0.032 0.000 0.717 59 K HN 0.456 nan 8.250 nan 0.000 0.441 60 L N 1.697 122.920 121.223 0.002 0.000 1.970 60 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 60 L C 0.519 177.414 176.870 0.042 0.000 1.071 60 L CA 0.916 55.769 54.840 0.022 0.000 0.751 60 L CB -0.409 41.679 42.059 0.048 0.000 0.889 60 L HN 0.140 nan 8.230 nan 0.000 0.432 61 L N 1.758 123.007 121.223 0.043 0.000 3.544 61 L HA -0.301 4.039 4.340 -0.000 0.000 0.404 61 L C 0.716 177.616 176.870 0.049 0.000 1.080 61 L CA 0.470 55.337 54.840 0.045 0.000 0.763 61 L CB 0.035 42.113 42.059 0.033 0.000 1.168 61 L HN 0.558 nan 8.230 nan 0.000 0.723 62 L N 1.542 122.801 121.223 0.060 0.000 1.349 62 L HA -0.073 4.267 4.340 -0.000 0.000 0.502 62 L C -1.996 174.925 176.870 0.085 0.000 0.770 62 L CA 1.150 56.028 54.840 0.063 0.000 2.429 62 L CB -1.765 40.331 42.059 0.063 0.000 1.134 62 L HN 0.634 nan 8.230 nan 0.000 0.550 63 P HA 0.194 nan 4.420 nan 0.000 0.533 63 P C 0.298 177.730 177.300 0.220 0.000 0.565 63 P CA 0.113 63.326 63.100 0.188 0.000 2.499 63 P CB 0.731 32.593 31.700 0.270 0.000 1.139 64 Y N 0.000 120.309 120.300 0.015 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 64 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758