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 1pkr_1_A DATA FIRST_RESID 0 DATA SEQUENCE EcKTGNGKNY RGTMSKTKNG ITcQKWSSTS PHRPRFXSPA THPSEGLEEN DATA SEQUENCE YcRNPDNDPQ GPWcYTTDPE KRYDYcDILE c 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.700 176.600 0.167 0.000 1.382 0 E CA 0.000 56.446 56.400 0.077 0.000 0.976 0 E CB 0.000 29.765 29.700 0.108 0.000 0.812 1 c N 0.638 119.383 118.600 0.242 0.000 3.311 1 c HA 0.827 5.396 4.570 -0.001 0.000 0.325 1 c C -1.198 173.016 174.090 0.208 0.000 1.352 1 c CA -1.000 55.422 56.329 0.155 0.000 1.308 1 c CB 1.728 44.283 42.510 0.076 0.000 1.619 1 c HN 0.703 nan 8.230 nan 0.000 0.469 2 K N 0.325 120.766 120.400 0.067 0.000 2.281 2 K HA 0.815 5.134 4.320 -0.001 0.000 0.242 2 K C -1.118 175.496 176.600 0.023 0.000 0.971 2 K CA 0.147 56.448 56.287 0.024 0.000 0.834 2 K CB 2.177 34.606 32.500 -0.118 0.000 1.181 2 K HN 1.122 nan 8.250 nan 0.000 0.435 3 T N 0.690 115.259 114.554 0.025 0.000 3.395 3 T HA 0.533 4.882 4.350 -0.001 0.000 0.330 3 T C -0.140 174.567 174.700 0.012 0.000 1.076 3 T CA 0.592 62.702 62.100 0.016 0.000 1.070 3 T CB 0.658 69.540 68.868 0.023 0.000 1.119 3 T HN 1.046 nan 8.240 nan 0.000 0.462 4 G N 4.887 113.688 108.800 0.002 0.000 2.584 4 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.229 4 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.229 4 G C 0.584 175.482 174.900 -0.002 0.000 1.320 4 G CA 0.350 45.451 45.100 0.002 0.000 0.891 4 G HN 1.503 nan 8.290 nan 0.000 0.573 5 N N 0.878 119.582 118.700 0.007 0.000 2.571 5 N HA 0.327 5.067 4.740 -0.001 0.000 0.189 5 N C 1.497 177.018 175.510 0.019 0.000 1.154 5 N CA 0.963 54.022 53.050 0.015 0.000 0.907 5 N CB 0.087 38.592 38.487 0.030 0.000 0.977 5 N HN 2.324 nan 8.380 nan 0.000 0.449 6 G N 1.241 110.048 108.800 0.011 0.000 2.225 6 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.264 6 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.264 6 G C 0.731 175.666 174.900 0.058 0.000 1.060 6 G CA 0.476 45.587 45.100 0.019 0.000 0.833 6 G HN 0.399 nan 8.290 nan 0.000 0.498 7 K N 0.398 120.822 120.400 0.040 0.000 2.097 7 K HA 0.018 4.337 4.320 -0.001 0.000 0.206 7 K C 1.805 178.417 176.600 0.021 0.000 1.049 7 K CA 2.091 58.390 56.287 0.020 0.000 0.933 7 K CB -0.338 32.168 32.500 0.010 0.000 0.717 7 K HN 0.579 nan 8.250 nan 0.000 0.442 8 N N -0.774 117.951 118.700 0.041 0.000 2.270 8 N HA -0.032 4.708 4.740 -0.001 0.000 0.198 8 N C -0.880 174.652 175.510 0.036 0.000 1.117 8 N CA -0.315 52.748 53.050 0.021 0.000 0.845 8 N CB 0.170 38.664 38.487 0.011 0.000 0.980 8 N HN 0.111 nan 8.380 nan 0.000 0.486 9 Y N 2.210 122.482 120.300 -0.047 0.000 2.713 9 Y HA -0.008 4.541 4.550 -0.000 0.000 0.341 9 Y C 0.267 176.134 175.900 -0.055 0.000 1.167 9 Y CA 0.171 58.243 58.100 -0.046 0.000 1.503 9 Y CB 0.276 38.713 38.460 -0.039 0.000 1.199 9 Y HN -0.117 nan 8.280 nan 0.000 0.525 10 R N 4.926 125.104 120.500 -0.537 0.000 2.700 10 R HA 0.271 4.610 4.340 -0.001 0.000 0.377 10 R C 0.605 176.486 176.300 -0.698 0.000 1.130 10 R CA 0.013 55.839 56.100 -0.457 0.000 1.055 10 R CB 0.046 30.208 30.300 -0.230 0.000 1.387 10 R HN 0.875 nan 8.270 nan 0.000 0.580 11 G N -0.543 107.362 108.800 -1.492 0.000 2.631 11 G HA2 0.035 3.994 3.960 -0.001 0.000 0.271 11 G HA3 0.035 3.994 3.960 -0.001 0.000 0.271 11 G C 0.288 174.767 174.900 -0.703 0.000 1.302 11 G CA 0.104 44.499 45.100 -1.176 0.000 1.002 11 G HN 0.124 nan 8.290 nan 0.000 0.519 12 T N 0.822 115.079 114.554 -0.494 0.000 3.132 12 T HA 0.224 4.573 4.350 -0.001 0.000 0.274 12 T C 0.838 175.320 174.700 -0.365 0.000 1.011 12 T CA -0.364 61.282 62.100 -0.756 0.000 0.899 12 T CB -0.250 68.333 68.868 -0.476 0.000 1.089 12 T HN 0.176 nan 8.240 nan 0.000 0.543 13 M N 2.047 121.627 119.600 -0.034 0.000 2.228 13 M HA 0.235 4.714 4.480 -0.001 0.000 0.351 13 M C 0.811 177.246 176.300 0.224 0.000 1.233 13 M CA 0.380 55.746 55.300 0.111 0.000 1.129 13 M CB 0.658 33.340 32.600 0.136 0.000 1.604 13 M HN 0.115 nan 8.290 nan 0.000 0.457 14 S N 1.333 117.160 115.700 0.212 0.000 2.952 14 S HA 0.260 4.729 4.470 -0.001 0.000 0.251 14 S C -0.105 174.566 174.600 0.117 0.000 1.021 14 S CA -0.796 57.538 58.200 0.224 0.000 1.067 14 S CB 0.163 63.516 63.200 0.255 0.000 1.002 14 S HN 0.748 nan 8.310 nan 0.000 0.574 15 K N 0.703 121.160 120.400 0.095 0.000 2.477 15 K HA 0.593 4.912 4.320 -0.001 0.000 0.255 15 K C -0.329 176.309 176.600 0.063 0.000 0.952 15 K CA -0.528 55.798 56.287 0.065 0.000 0.826 15 K CB 1.611 34.144 32.500 0.055 0.000 1.331 15 K HN 0.042 nan 8.250 nan 0.000 0.437 16 T N -1.407 113.178 114.554 0.053 0.000 2.770 16 T HA 0.130 4.480 4.350 -0.001 0.000 0.281 16 T C 1.201 175.933 174.700 0.054 0.000 0.981 16 T CA -0.059 62.076 62.100 0.059 0.000 0.955 16 T CB 0.868 69.763 68.868 0.046 0.000 1.060 16 T HN 0.829 nan 8.240 nan 0.000 0.531 17 K N 0.347 120.786 120.400 0.065 0.000 2.362 17 K HA -0.134 4.186 4.320 -0.001 0.000 0.202 17 K C 1.032 177.654 176.600 0.037 0.000 1.045 17 K CA 1.900 58.221 56.287 0.056 0.000 0.936 17 K CB -0.599 31.948 32.500 0.078 0.000 0.747 17 K HN 0.686 nan 8.250 nan 0.000 0.467 18 N N 0.148 118.866 118.700 0.031 0.000 2.275 18 N HA 0.145 4.885 4.740 -0.001 0.000 0.236 18 N C -0.237 175.286 175.510 0.021 0.000 1.154 18 N CA 0.009 53.071 53.050 0.021 0.000 0.866 18 N CB 1.260 39.754 38.487 0.013 0.000 1.093 18 N HN 0.400 nan 8.380 nan 0.000 0.515 19 G N 1.687 110.503 108.800 0.026 0.000 2.258 19 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.274 19 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.274 19 G C 0.031 174.947 174.900 0.025 0.000 1.021 19 G CA 0.239 45.355 45.100 0.026 0.000 0.798 19 G HN 0.485 nan 8.290 nan 0.000 0.507 20 I N 1.147 121.733 120.570 0.026 0.000 2.359 20 I HA 0.555 4.724 4.170 -0.001 0.000 0.294 20 I C 0.932 177.067 176.117 0.031 0.000 0.987 20 I CA -0.283 61.032 61.300 0.026 0.000 1.225 20 I CB 1.421 39.435 38.000 0.023 0.000 1.366 20 I HN 0.193 nan 8.210 nan 0.000 0.466 21 T N 6.120 120.691 114.554 0.029 0.000 2.901 21 T HA 0.181 4.530 4.350 -0.001 0.000 0.301 21 T C 0.199 174.912 174.700 0.021 0.000 1.012 21 T CA -0.451 61.666 62.100 0.029 0.000 1.135 21 T CB -0.076 68.808 68.868 0.026 0.000 0.936 21 T HN 0.671 nan 8.240 nan 0.000 0.539 22 c N 4.893 123.501 118.600 0.014 0.000 2.679 22 c HA 0.251 4.820 4.570 -0.001 0.000 0.417 22 c C 0.836 174.896 174.090 -0.051 0.000 1.302 22 c CA -0.572 55.740 56.329 -0.028 0.000 1.973 22 c CB -0.306 42.169 42.510 -0.059 0.000 2.715 22 c HN 0.941 nan 8.230 nan 0.000 0.628 23 Q N 2.532 122.289 119.800 -0.073 0.000 2.243 23 Q HA 0.200 4.539 4.340 -0.001 0.000 0.252 23 Q C -0.459 175.454 176.000 -0.146 0.000 0.909 23 Q CA -0.442 55.321 55.803 -0.067 0.000 0.922 23 Q CB 0.638 29.380 28.738 0.006 0.000 1.215 23 Q HN 0.592 nan 8.270 nan 0.000 0.427 24 K N 3.308 123.658 120.400 -0.083 0.000 2.451 24 K HA -0.097 4.222 4.320 -0.001 0.000 0.280 24 K C 0.250 176.863 176.600 0.021 0.000 1.020 24 K CA 0.297 56.557 56.287 -0.045 0.000 1.008 24 K CB 0.352 32.850 32.500 -0.004 0.000 0.917 24 K HN 0.729 nan 8.250 nan 0.000 0.478 25 W N 1.287 122.624 121.300 0.062 0.000 2.468 25 W HA -0.170 4.489 4.660 -0.001 0.000 0.262 25 W C 2.103 178.662 176.519 0.068 0.000 1.241 25 W CA 0.987 58.401 57.345 0.115 0.000 1.232 25 W CB -0.215 29.303 29.460 0.097 0.000 1.124 25 W HN 0.627 nan 8.180 nan 0.000 0.597 26 S N -1.302 114.541 115.700 0.239 0.000 2.406 26 S HA -0.004 4.465 4.470 -0.001 0.000 0.224 26 S C 1.282 175.931 174.600 0.081 0.000 1.030 26 S CA 0.316 58.599 58.200 0.139 0.000 0.958 26 S CB -0.678 62.578 63.200 0.093 0.000 0.811 26 S HN 0.054 nan 8.310 nan 0.000 0.489 27 S N 2.243 117.976 115.700 0.055 0.000 2.584 27 S HA 0.250 4.720 4.470 -0.001 0.000 0.270 27 S C 0.764 175.359 174.600 -0.008 0.000 1.346 27 S CA 0.304 58.511 58.200 0.011 0.000 1.018 27 S CB 0.557 63.752 63.200 -0.008 0.000 0.899 27 S HN 0.578 nan 8.310 nan 0.000 0.542 28 T N -0.328 114.208 114.554 -0.029 0.000 3.296 28 T HA 0.457 4.806 4.350 -0.001 0.000 0.285 28 T C -0.120 174.538 174.700 -0.069 0.000 1.014 28 T CA -0.002 62.069 62.100 -0.049 0.000 0.920 28 T CB -0.661 68.186 68.868 -0.035 0.000 1.143 28 T HN 0.816 nan 8.240 nan 0.000 0.522 29 S N 0.227 115.874 115.700 -0.088 0.000 2.537 29 S HA 0.592 5.061 4.470 -0.001 0.000 0.271 29 S C -2.842 171.648 174.600 -0.182 0.000 1.148 29 S CA -1.106 57.016 58.200 -0.131 0.000 0.868 29 S CB 1.986 65.126 63.200 -0.100 0.000 1.115 29 S HN -0.090 nan 8.310 nan 0.000 0.461 30 P HA 0.111 nan 4.420 nan 0.000 0.226 30 P C -0.267 176.773 177.300 -0.433 0.000 1.153 30 P CA 1.016 63.874 63.100 -0.403 0.000 0.777 30 P CB -0.339 31.049 31.700 -0.521 0.000 0.794 31 H N -1.283 117.744 119.070 -0.072 0.000 2.573 31 H HA 0.511 5.067 4.556 -0.001 0.000 0.351 31 H C 0.154 175.362 175.328 -0.199 0.000 1.163 31 H CA -1.002 54.973 56.048 -0.122 0.000 1.205 31 H CB 1.568 31.257 29.762 -0.122 0.000 1.605 31 H HN -0.245 nan 8.280 nan 0.000 0.525 32 R N 2.703 123.146 120.500 -0.094 0.000 2.215 32 R HA 0.273 4.613 4.340 -0.001 0.000 0.336 32 R C -2.698 173.399 176.300 -0.339 0.000 0.996 32 R CA -1.929 54.076 56.100 -0.159 0.000 0.847 32 R CB 0.446 30.692 30.300 -0.089 0.000 1.127 32 R HN 0.453 nan 8.270 nan 0.000 0.465 33 P HA 0.151 nan 4.420 nan 0.000 0.275 33 P C -0.415 176.806 177.300 -0.130 0.000 1.227 33 P CA -0.252 62.522 63.100 -0.544 0.000 0.781 33 P CB 1.059 32.708 31.700 -0.085 0.000 0.906 34 R N 0.791 121.264 120.500 -0.046 0.000 2.276 34 R HA 0.221 4.561 4.340 -0.001 0.000 0.196 34 R C 0.050 175.937 176.300 -0.689 0.000 0.961 34 R CA 0.660 56.564 56.100 -0.326 0.000 1.024 34 R CB -0.023 30.002 30.300 -0.459 0.000 0.940 34 R HN 0.436 nan 8.270 nan 0.000 0.480 38 P HA 0.094 nan 4.420 nan 0.000 0.222 38 P C 1.329 178.669 177.300 0.068 0.000 1.147 38 P CA 1.724 64.853 63.100 0.048 0.000 0.790 38 P CB -0.327 31.396 31.700 0.039 0.000 0.780 39 A N -1.317 121.556 122.820 0.088 0.000 2.021 39 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 39 A C 2.195 179.828 177.584 0.082 0.000 1.163 39 A CA 1.629 53.709 52.037 0.071 0.000 0.676 39 A CB -1.234 17.804 19.000 0.063 0.000 0.818 39 A HN 0.135 nan 8.150 nan 0.000 0.453 40 T N -1.311 113.334 114.554 0.152 0.000 3.034 40 T HA 0.116 4.466 4.350 -0.001 0.000 0.248 40 T C -0.070 174.687 174.700 0.095 0.000 1.040 40 T CA 0.633 62.836 62.100 0.172 0.000 1.107 40 T CB -0.070 68.974 68.868 0.293 0.000 0.932 40 T HN 0.550 nan 8.240 nan 0.000 0.474 41 H N 0.582 119.684 119.070 0.053 0.000 2.336 41 H HA 0.317 4.873 4.556 -0.001 0.000 0.230 41 H C -2.054 173.255 175.328 -0.031 0.000 1.426 41 H CA -2.449 53.613 56.048 0.024 0.000 1.359 41 H CB 0.687 30.469 29.762 0.033 0.000 1.555 41 H HN 0.119 nan 8.280 nan 0.000 0.512 42 P HA -0.149 nan 4.420 nan 0.000 0.219 42 P C 1.283 178.577 177.300 -0.010 0.000 1.146 42 P CA 1.206 64.313 63.100 0.012 0.000 0.808 42 P CB 0.348 32.050 31.700 0.003 0.000 0.779 43 S N -1.548 114.145 115.700 -0.011 0.000 2.593 43 S HA 0.065 4.534 4.470 -0.001 0.000 0.217 43 S C 1.325 175.897 174.600 -0.045 0.000 0.966 43 S CA 0.171 58.355 58.200 -0.026 0.000 0.914 43 S CB -0.573 62.614 63.200 -0.022 0.000 0.776 43 S HN 0.046 nan 8.310 nan 0.000 0.523 44 E N 1.234 121.398 120.200 -0.060 0.000 2.474 44 E HA 0.219 4.568 4.350 -0.001 0.000 0.195 44 E C 1.170 177.645 176.600 -0.208 0.000 1.039 44 E CA 0.399 56.715 56.400 -0.139 0.000 0.881 44 E CB -0.053 29.548 29.700 -0.166 0.000 0.970 44 E HN 0.665 nan 8.360 nan 0.000 0.486 45 G N 1.902 110.607 108.800 -0.158 0.000 2.225 45 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.264 45 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.264 45 G C 0.128 174.903 174.900 -0.207 0.000 1.060 45 G CA -0.056 44.962 45.100 -0.137 0.000 0.833 45 G HN 0.158 nan 8.290 nan 0.000 0.498 46 L N 1.580 122.618 121.223 -0.309 0.000 2.821 46 L HA 0.281 4.620 4.340 -0.001 0.000 0.239 46 L C 1.219 178.029 176.870 -0.101 0.000 1.391 46 L CA 0.044 54.587 54.840 -0.495 0.000 1.231 46 L CB -0.653 41.106 42.059 -0.501 0.000 1.598 46 L HN 0.624 nan 8.230 nan 0.000 0.428 47 E N -0.635 119.558 120.200 -0.013 0.000 2.204 47 E HA 0.406 4.755 4.350 -0.001 0.000 0.276 47 E C -0.241 176.258 176.600 -0.168 0.000 0.974 47 E CA -0.605 55.790 56.400 -0.009 0.000 0.815 47 E CB 1.786 31.502 29.700 0.027 0.000 1.119 47 E HN 0.067 nan 8.360 nan 0.000 0.393 48 E N 1.791 121.867 120.200 -0.205 0.000 3.259 48 E HA -0.265 4.084 4.350 -0.001 0.000 0.332 48 E C 0.099 176.564 176.600 -0.224 0.000 1.477 48 E CA 1.672 57.847 56.400 -0.375 0.000 1.742 48 E CB -1.103 28.019 29.700 -0.964 0.000 1.842 48 E HN 0.959 nan 8.360 nan 0.000 0.499 49 N N 0.742 119.226 118.700 -0.361 0.000 2.599 49 N HA 0.125 4.865 4.740 -0.001 0.000 0.309 49 N C -1.041 174.478 175.510 0.015 0.000 1.743 49 N CA -0.150 52.814 53.050 -0.144 0.000 0.918 49 N CB -0.156 38.266 38.487 -0.109 0.000 1.339 49 N HN 0.122 nan 8.380 nan 0.000 0.493 50 Y N 0.099 120.520 120.300 0.202 0.000 2.354 50 Y HA 0.370 4.920 4.550 -0.001 0.000 0.322 50 Y C 1.051 177.142 175.900 0.318 0.000 1.253 50 Y CA -1.901 56.326 58.100 0.211 0.000 1.272 50 Y CB 0.661 39.230 38.460 0.182 0.000 1.255 50 Y HN 0.087 nan 8.280 nan 0.000 0.500 51 c N 5.135 123.978 118.600 0.404 0.000 2.624 51 c HA 0.379 4.949 4.570 -0.001 0.000 0.397 51 c C 0.720 174.960 174.090 0.250 0.000 1.331 51 c CA -0.656 55.818 56.329 0.243 0.000 1.716 51 c CB -1.688 40.913 42.510 0.152 0.000 2.452 51 c HN 0.614 nan 8.230 nan 0.000 0.586 52 R N 2.389 122.932 120.500 0.073 0.000 3.076 52 R HA 0.478 4.818 4.340 -0.001 0.000 0.239 52 R C -0.565 175.454 176.300 -0.468 0.000 1.392 52 R CA -0.774 55.231 56.100 -0.157 0.000 1.044 52 R CB 0.870 30.931 30.300 -0.399 0.000 1.389 52 R HN 0.567 nan 8.270 nan 0.000 0.498 53 N N 1.024 119.483 118.700 -0.402 0.000 2.716 53 N HA 0.208 4.947 4.740 -0.001 0.000 0.245 53 N C -2.314 173.033 175.510 -0.272 0.000 1.495 53 N CA -1.445 51.438 53.050 -0.280 0.000 0.759 53 N CB 0.801 39.259 38.487 -0.049 0.000 1.261 53 N HN 0.103 nan 8.380 nan 0.000 0.515 54 P HA 0.022 nan 4.420 nan 0.000 0.230 54 P C 0.098 177.116 177.300 -0.470 0.000 1.158 54 P CA 1.115 63.861 63.100 -0.590 0.000 0.769 54 P CB 0.236 31.270 31.700 -1.111 0.000 0.807 55 D N -2.846 117.376 120.400 -0.296 0.000 2.563 55 D HA -0.010 4.630 4.640 -0.001 0.000 0.237 55 D C 0.268 176.567 176.300 -0.002 0.000 1.282 55 D CA -0.639 53.278 54.000 -0.138 0.000 0.816 55 D CB -1.200 39.500 40.800 -0.168 0.000 1.066 55 D HN -0.101 nan 8.370 nan 0.000 0.501 56 N N 1.613 120.318 118.700 0.008 0.000 2.727 56 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 56 N C -0.713 174.837 175.510 0.067 0.000 1.048 56 N CA 0.620 53.691 53.050 0.035 0.000 0.714 56 N CB -1.024 37.474 38.487 0.018 0.000 0.959 56 N HN 0.446 nan 8.380 nan 0.000 0.544 57 D N 0.520 120.997 120.400 0.129 0.000 2.458 57 D HA 0.099 4.739 4.640 -0.001 0.000 0.243 57 D C -1.279 175.093 176.300 0.119 0.000 1.146 57 D CA -1.401 52.691 54.000 0.153 0.000 0.877 57 D CB 0.961 41.929 40.800 0.280 0.000 1.176 57 D HN 0.214 nan 8.370 nan 0.000 0.461 58 P HA -0.044 nan 4.420 nan 0.000 0.229 58 P C 0.670 177.955 177.300 -0.025 0.000 1.160 58 P CA 0.927 64.038 63.100 0.019 0.000 0.777 58 P CB 0.249 31.952 31.700 0.004 0.000 0.814 59 Q N -0.727 119.037 119.800 -0.059 0.000 2.425 59 Q HA 0.304 4.644 4.340 -0.001 0.000 0.204 59 Q C 0.938 176.839 176.000 -0.164 0.000 0.933 59 Q CA 0.377 56.013 55.803 -0.277 0.000 0.939 59 Q CB 0.052 28.330 28.738 -0.766 0.000 1.044 59 Q HN 0.183 nan 8.270 nan 0.000 0.513 60 G N 1.657 110.504 108.800 0.078 0.000 2.660 60 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.247 60 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.247 60 G C -2.829 172.278 174.900 0.345 0.000 1.328 60 G CA -1.180 44.001 45.100 0.135 0.000 0.884 60 G HN -0.025 nan 8.290 nan 0.000 0.531 61 P HA 0.239 nan 4.420 nan 0.000 0.260 61 P C 0.222 177.681 177.300 0.264 0.000 1.172 61 P CA 0.829 63.975 63.100 0.076 0.000 0.760 61 P CB -0.034 31.581 31.700 -0.140 0.000 0.773 62 W N 2.646 124.034 121.300 0.146 0.000 3.165 62 W HA 0.675 5.334 4.660 -0.001 0.000 0.351 62 W C -1.251 175.303 176.519 0.059 0.000 1.164 62 W CA -0.989 56.372 57.345 0.027 0.000 1.074 62 W CB 0.788 30.119 29.460 -0.215 0.000 1.499 62 W HN 0.608 nan 8.180 nan 0.000 0.600 63 c N -1.021 117.677 118.600 0.165 0.000 3.307 63 c HA 0.602 5.172 4.570 -0.001 0.000 0.333 63 c C -1.145 172.904 174.090 -0.069 0.000 1.291 63 c CA -0.974 55.195 56.329 -0.267 0.000 1.273 63 c CB 0.656 43.017 42.510 -0.250 0.000 1.580 63 c HN 0.649 nan 8.230 nan 0.000 0.481 64 Y N 1.581 121.681 120.300 -0.332 0.000 2.411 64 Y HA 0.463 5.012 4.550 -0.000 0.000 0.333 64 Y C 1.506 177.380 175.900 -0.043 0.000 1.186 64 Y CA 0.789 58.838 58.100 -0.084 0.000 1.381 64 Y CB 0.835 39.223 38.460 -0.120 0.000 1.273 64 Y HN 0.826 nan 8.280 nan 0.000 0.546 65 T N 0.957 115.657 114.554 0.242 0.000 2.881 65 T HA 0.197 4.547 4.350 -0.001 0.000 0.278 65 T C 1.058 175.925 174.700 0.279 0.000 0.982 65 T CA -0.085 62.133 62.100 0.197 0.000 0.989 65 T CB 0.945 69.894 68.868 0.134 0.000 1.058 65 T HN 0.778 nan 8.240 nan 0.000 0.529 66 T N -2.211 112.421 114.554 0.131 0.000 3.023 66 T HA 0.157 4.506 4.350 -0.001 0.000 0.253 66 T C 0.258 174.968 174.700 0.018 0.000 1.038 66 T CA -0.281 61.838 62.100 0.032 0.000 0.962 66 T CB -0.033 68.837 68.868 0.004 0.000 1.018 66 T HN 0.481 nan 8.240 nan 0.000 0.521 67 D N 3.008 123.461 120.400 0.089 0.000 2.347 67 D HA 0.291 4.930 4.640 -0.001 0.000 0.235 67 D C -1.508 174.866 176.300 0.123 0.000 1.149 67 D CA -2.689 51.351 54.000 0.066 0.000 0.850 67 D CB 1.688 42.520 40.800 0.054 0.000 1.061 67 D HN -0.055 nan 8.370 nan 0.000 0.487 68 P HA -0.156 nan 4.420 nan 0.000 0.220 68 P C 0.354 177.751 177.300 0.161 0.000 1.144 68 P CA 1.097 64.210 63.100 0.022 0.000 0.800 68 P CB 0.278 31.955 31.700 -0.038 0.000 0.772 69 E N -1.416 118.852 120.200 0.113 0.000 2.474 69 E HA 0.050 4.399 4.350 -0.001 0.000 0.195 69 E C 0.423 177.062 176.600 0.064 0.000 1.039 69 E CA 0.071 56.520 56.400 0.081 0.000 0.881 69 E CB 0.063 29.785 29.700 0.036 0.000 0.970 69 E HN -0.023 nan 8.360 nan 0.000 0.486 70 K N 0.780 121.235 120.400 0.092 0.000 2.559 70 K HA 0.237 4.557 4.320 -0.001 0.000 0.249 70 K C 0.300 176.824 176.600 -0.127 0.000 0.958 70 K CA -0.427 55.850 56.287 -0.017 0.000 0.901 70 K CB 0.535 33.026 32.500 -0.015 0.000 1.124 70 K HN -0.213 nan 8.250 nan 0.000 0.437 71 R N 2.028 122.349 120.500 -0.297 0.000 2.082 71 R HA -0.073 4.267 4.340 -0.001 0.000 0.228 71 R C 0.149 176.320 176.300 -0.214 0.000 1.140 71 R CA 1.803 57.572 56.100 -0.553 0.000 0.920 71 R CB -0.148 30.017 30.300 -0.225 0.000 0.828 71 R HN 0.698 nan 8.270 nan 0.000 0.430 72 Y N -1.475 118.696 120.300 -0.216 0.000 2.665 72 Y HA 0.631 5.180 4.550 -0.001 0.000 0.336 72 Y C -1.381 174.387 175.900 -0.219 0.000 1.085 72 Y CA -1.468 56.502 58.100 -0.216 0.000 1.096 72 Y CB 1.837 40.029 38.460 -0.446 0.000 1.301 72 Y HN -0.032 nan 8.280 nan 0.000 0.493 73 D N -0.525 119.709 120.400 -0.277 0.000 2.766 73 D HA 0.198 4.837 4.640 -0.001 0.000 0.244 73 D C -1.817 174.427 176.300 -0.094 0.000 1.198 73 D CA -0.704 53.086 54.000 -0.351 0.000 0.739 73 D CB 1.070 41.751 40.800 -0.198 0.000 1.379 73 D HN 0.528 nan 8.370 nan 0.000 0.437 74 Y N 0.013 120.416 120.300 0.172 0.000 2.385 74 Y HA 0.326 4.876 4.550 -0.000 0.000 0.346 74 Y C 0.968 176.941 175.900 0.121 0.000 1.270 74 Y CA -0.047 58.180 58.100 0.213 0.000 1.472 74 Y CB 0.597 39.146 38.460 0.148 0.000 1.354 74 Y HN 0.227 nan 8.280 nan 0.000 0.611 75 c N 1.270 120.020 118.600 0.250 0.000 2.411 75 c HA 0.213 4.783 4.570 -0.001 0.000 0.330 75 c C 0.039 174.165 174.090 0.061 0.000 1.224 75 c CA -1.084 55.312 56.329 0.111 0.000 1.770 75 c CB 0.756 43.305 42.510 0.065 0.000 2.297 75 c HN 0.820 nan 8.230 nan 0.000 0.507 76 D N 2.531 122.954 120.400 0.037 0.000 2.517 76 D HA 0.212 4.852 4.640 -0.001 0.000 0.220 76 D C -0.098 176.188 176.300 -0.023 0.000 1.158 76 D CA -0.110 53.896 54.000 0.011 0.000 0.992 76 D CB -0.130 40.681 40.800 0.019 0.000 1.058 76 D HN 0.223 nan 8.370 nan 0.000 0.516 77 I N 3.608 124.132 120.570 -0.077 0.000 2.342 77 I HA 0.152 4.321 4.170 -0.001 0.000 0.291 77 I C 0.353 176.423 176.117 -0.079 0.000 1.010 77 I CA -1.070 60.149 61.300 -0.136 0.000 1.308 77 I CB 0.593 38.359 38.000 -0.391 0.000 1.400 77 I HN 0.310 nan 8.210 nan 0.000 0.488 78 L N 5.859 127.067 121.223 -0.026 0.000 2.559 78 L HA -0.044 4.296 4.340 -0.001 0.000 0.282 78 L C 0.938 177.802 176.870 -0.010 0.000 1.232 78 L CA 0.660 55.496 54.840 -0.007 0.000 0.885 78 L CB -0.472 41.593 42.059 0.011 0.000 1.131 78 L HN 0.454 nan 8.230 nan 0.000 0.498 79 E N 1.786 121.980 120.200 -0.011 0.000 2.384 79 E HA 0.058 4.408 4.350 -0.001 0.000 0.266 79 E C -0.322 176.280 176.600 0.004 0.000 1.012 79 E CA -0.020 56.374 56.400 -0.010 0.000 0.901 79 E CB 0.912 30.606 29.700 -0.011 0.000 0.967 79 E HN 0.664 nan 8.360 nan 0.000 0.435 80 c N 0.000 118.605 118.600 0.009 0.000 0.000 80 c HA 0.000 4.570 4.570 -0.001 0.000 0.000 80 c CA 0.000 56.339 56.329 0.017 0.000 0.000 80 c CB 0.000 42.529 42.510 0.032 0.000 0.000 80 c HN 0.000 nan 8.230 nan 0.000 0.000