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 3bk3_1_D DATA FIRST_RESID -1 DATA SEQUENCE WXLITGTEAS cENEGEVLHI PNITDNPcIS cVcLNQKAEc KQEKcAPLAE DATA SEQUENCE DcALVVKQTG AccEKcKG 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 W HA 0.000 nan 4.660 nan 0.000 0.303 -1 W C 0.000 176.519 176.519 0.000 0.000 1.175 -1 W CA 0.000 57.345 57.345 0.000 0.000 1.226 -1 W CB 0.000 29.460 29.460 0.000 0.000 1.126 2 I N -0.084 120.544 120.570 0.097 0.000 2.525 2 I HA 0.523 4.693 4.170 0.000 0.000 0.301 2 I C -0.250 175.914 176.117 0.079 0.000 0.992 2 I CA 0.060 61.380 61.300 0.033 0.000 1.162 2 I CB 1.988 39.953 38.000 -0.058 0.000 1.332 2 I HN 0.018 nan 8.210 nan 0.000 0.458 3 T N 5.486 120.075 114.554 0.059 0.000 2.758 3 T HA 0.708 5.058 4.350 0.000 0.000 0.285 3 T C 0.046 174.772 174.700 0.043 0.000 0.981 3 T CA -0.540 61.600 62.100 0.067 0.000 0.965 3 T CB 0.984 69.885 68.868 0.055 0.000 0.927 3 T HN 0.777 nan 8.240 nan 0.000 0.448 4 G N 1.323 110.154 108.800 0.051 0.000 3.013 4 G HA2 0.803 4.763 3.960 0.000 0.000 0.278 4 G HA3 0.803 4.763 3.960 0.000 0.000 0.278 4 G C -0.647 174.274 174.900 0.035 0.000 1.353 4 G CA -0.765 44.355 45.100 0.034 0.000 1.043 4 G HN 0.790 nan 8.290 nan 0.000 0.523 5 T N -2.512 112.057 114.554 0.026 0.000 2.900 5 T HA 0.554 4.904 4.350 0.000 0.000 0.303 5 T C -0.670 174.041 174.700 0.020 0.000 1.142 5 T CA -0.601 61.513 62.100 0.024 0.000 1.007 5 T CB 2.185 71.064 68.868 0.018 0.000 1.156 5 T HN 0.564 nan 8.240 nan 0.000 0.490 6 E N 1.188 121.399 120.200 0.019 0.000 2.414 6 E HA 0.465 4.815 4.350 0.000 0.000 0.263 6 E C 0.407 177.014 176.600 0.011 0.000 1.000 6 E CA -0.468 55.942 56.400 0.016 0.000 0.914 6 E CB 0.572 30.281 29.700 0.015 0.000 0.948 6 E HN 0.880 nan 8.360 nan 0.000 0.444 7 A N 3.380 126.205 122.820 0.008 0.000 2.313 7 A HA 0.436 4.756 4.320 0.000 0.000 0.261 7 A C -0.272 177.314 177.584 0.004 0.000 1.090 7 A CA -0.013 52.028 52.037 0.006 0.000 0.807 7 A CB 0.770 19.773 19.000 0.004 0.000 1.055 7 A HN 0.667 nan 8.150 nan 0.000 0.492 8 S N -1.319 114.383 115.700 0.003 0.000 2.599 8 S HA 0.762 5.232 4.470 0.000 0.000 0.287 8 S C -0.378 174.222 174.600 -0.000 0.000 1.105 8 S CA -0.129 58.072 58.200 0.001 0.000 0.899 8 S CB 0.863 64.065 63.200 0.002 0.000 1.100 8 S HN 1.853 nan 8.310 nan 0.000 0.482 9 c N 0.031 118.630 118.600 -0.002 0.000 3.236 9 c HA 0.743 5.313 4.570 0.000 0.000 0.312 9 c C 1.012 175.100 174.090 -0.003 0.000 1.374 9 c CA -0.707 55.620 56.329 -0.003 0.000 1.455 9 c CB 0.839 43.344 42.510 -0.008 0.000 1.834 9 c HN 0.977 nan 8.230 nan 0.000 0.460 10 E N 1.023 121.221 120.200 -0.002 0.000 2.065 10 E HA 0.034 4.384 4.350 0.000 0.000 0.191 10 E C 0.021 176.619 176.600 -0.002 0.000 0.960 10 E CA 0.694 57.093 56.400 -0.001 0.000 0.824 10 E CB -0.040 29.660 29.700 0.001 0.000 0.793 10 E HN 0.819 nan 8.360 nan 0.000 0.459 11 N N 2.281 120.979 118.700 -0.004 0.000 2.419 11 N HA 0.207 4.947 4.740 0.000 0.000 0.277 11 N C -0.569 174.937 175.510 -0.007 0.000 1.006 11 N CA -0.322 52.726 53.050 -0.004 0.000 0.923 11 N CB 1.679 40.164 38.487 -0.003 0.000 1.140 11 N HN -0.157 nan 8.380 nan 0.000 0.488 12 E N 0.843 121.040 120.200 -0.006 0.000 2.417 12 E HA 0.179 4.529 4.350 0.000 0.000 0.261 12 E C 1.031 177.626 176.600 -0.009 0.000 1.000 12 E CA 0.951 57.346 56.400 -0.007 0.000 0.919 12 E CB 0.017 29.714 29.700 -0.005 0.000 0.955 12 E HN 0.864 nan 8.360 nan 0.000 0.455 13 G N 3.561 112.353 108.800 -0.013 0.000 2.137 13 G HA2 -0.302 3.658 3.960 0.000 0.000 0.237 13 G HA3 -0.302 3.658 3.960 0.000 0.000 0.237 13 G C 0.099 174.986 174.900 -0.021 0.000 1.002 13 G CA 0.185 45.276 45.100 -0.016 0.000 0.702 13 G HN 0.520 nan 8.290 nan 0.000 0.515 14 E N 0.330 120.515 120.200 -0.025 0.000 2.229 14 E HA 0.406 4.756 4.350 0.000 0.000 0.283 14 E C 0.656 177.219 176.600 -0.062 0.000 1.030 14 E CA -0.638 55.742 56.400 -0.033 0.000 0.836 14 E CB 1.159 30.845 29.700 -0.024 0.000 1.068 14 E HN 0.090 nan 8.360 nan 0.000 0.401 15 V N 5.895 125.758 119.914 -0.086 0.000 2.434 15 V HA -0.089 4.031 4.120 0.000 0.000 0.281 15 V C 0.259 176.190 176.094 -0.270 0.000 1.005 15 V CA 0.182 62.382 62.300 -0.168 0.000 1.089 15 V CB -0.096 31.620 31.823 -0.179 0.000 0.978 15 V HN 0.500 nan 8.190 nan 0.000 0.474 16 L N 6.490 127.567 121.223 -0.243 0.000 2.305 16 L HA 0.395 4.735 4.340 0.000 0.000 0.281 16 L C 0.293 176.966 176.870 -0.328 0.000 1.085 16 L CA 0.059 54.774 54.840 -0.209 0.000 0.813 16 L CB 0.514 42.516 42.059 -0.095 0.000 1.157 16 L HN 0.541 nan 8.230 nan 0.000 0.436 17 H N 5.487 124.557 119.070 -0.000 0.000 2.661 17 H HA 0.419 4.975 4.556 0.000 0.000 0.290 17 H C -0.379 174.949 175.328 -0.001 0.000 1.082 17 H CA -0.275 55.773 56.048 -0.001 0.000 1.234 17 H CB 1.091 30.852 29.762 -0.001 0.000 1.387 17 H HN 0.424 nan 8.280 nan 0.000 0.476 18 I N 6.025 126.649 120.570 0.091 0.000 2.339 18 I HA 0.188 4.359 4.170 0.000 0.000 0.290 18 I C -2.075 174.069 176.117 0.046 0.000 0.994 18 I CA -2.091 59.239 61.300 0.051 0.000 1.191 18 I CB 2.124 40.138 38.000 0.023 0.000 1.343 18 I HN 0.235 nan 8.210 nan 0.000 0.458 19 P HA 0.095 nan 4.420 nan 0.000 0.267 19 P C -0.321 176.988 177.300 0.015 0.000 1.205 19 P CA 0.423 63.537 63.100 0.024 0.000 0.765 19 P CB 0.496 32.205 31.700 0.015 0.000 0.828 20 N N 0.493 119.201 118.700 0.013 0.000 2.980 20 N HA -0.153 4.588 4.740 0.000 0.000 0.219 20 N C 0.627 176.141 175.510 0.006 0.000 0.883 20 N CA 0.529 53.583 53.050 0.006 0.000 1.018 20 N CB -0.931 37.557 38.487 0.001 0.000 1.041 20 N HN 0.324 nan 8.380 nan 0.000 0.592 21 I N -0.272 120.306 120.570 0.012 0.000 2.962 21 I HA 0.030 4.200 4.170 0.000 0.000 0.246 21 I C 2.317 178.445 176.117 0.019 0.000 1.091 21 I CA 1.350 62.656 61.300 0.010 0.000 1.469 21 I CB -1.367 36.638 38.000 0.008 0.000 1.324 21 I HN 0.016 nan 8.210 nan 0.000 0.461 22 T N 1.782 116.355 114.554 0.032 0.000 3.035 22 T HA -0.095 4.256 4.350 0.000 0.000 0.268 22 T C 1.150 175.888 174.700 0.063 0.000 1.109 22 T CA 1.127 63.258 62.100 0.051 0.000 1.119 22 T CB -0.268 68.647 68.868 0.078 0.000 0.900 22 T HN 0.415 nan 8.240 nan 0.000 0.503 23 D N 0.441 120.867 120.400 0.045 0.000 2.363 23 D HA -0.030 4.610 4.640 0.000 0.000 0.220 23 D C 0.659 176.973 176.300 0.023 0.000 0.994 23 D CA 0.050 54.070 54.000 0.033 0.000 0.890 23 D CB -0.892 39.918 40.800 0.018 0.000 0.906 23 D HN 0.341 nan 8.370 nan 0.000 0.530 24 N N 0.830 119.543 118.700 0.021 0.000 2.411 24 N HA 0.099 4.839 4.740 0.000 0.000 0.259 24 N C -1.831 173.690 175.510 0.018 0.000 1.103 24 N CA -1.553 51.506 53.050 0.015 0.000 0.954 24 N CB 1.285 39.778 38.487 0.010 0.000 1.085 24 N HN -0.241 nan 8.380 nan 0.000 0.485 25 P HA -0.109 nan 4.420 nan 0.000 0.224 25 P C 0.156 177.465 177.300 0.015 0.000 1.142 25 P CA 0.847 63.958 63.100 0.018 0.000 0.778 25 P CB 0.194 31.902 31.700 0.013 0.000 0.764 26 c N -2.003 116.603 118.600 0.012 0.000 2.799 26 c HA 0.290 4.861 4.570 0.000 0.000 0.267 26 c C 1.088 175.182 174.090 0.008 0.000 1.257 26 c CA -0.220 56.114 56.329 0.009 0.000 1.702 26 c CB -0.773 41.740 42.510 0.006 0.000 1.934 26 c HN 0.110 nan 8.230 nan 0.000 0.594 27 I N 1.293 121.869 120.570 0.010 0.000 2.474 27 I HA 0.451 4.621 4.170 0.000 0.000 0.294 27 I C -0.139 175.982 176.117 0.006 0.000 1.005 27 I CA 0.273 61.577 61.300 0.007 0.000 1.113 27 I CB 1.793 39.797 38.000 0.007 0.000 1.289 27 I HN 0.179 nan 8.210 nan 0.000 0.436 28 S N 4.373 120.071 115.700 -0.003 0.000 2.541 28 S HA 0.739 5.209 4.470 0.000 0.000 0.271 28 S C -1.170 173.413 174.600 -0.028 0.000 1.133 28 S CA -0.691 57.499 58.200 -0.016 0.000 0.876 28 S CB 1.765 64.956 63.200 -0.015 0.000 1.105 28 S HN 0.650 nan 8.310 nan 0.000 0.470 29 c N 1.437 120.006 118.600 -0.052 0.000 2.898 29 c HA 0.972 5.542 4.570 0.000 0.000 0.304 29 c C -0.271 173.778 174.090 -0.068 0.000 1.237 29 c CA -0.567 55.732 56.329 -0.049 0.000 1.529 29 c CB 1.369 43.852 42.510 -0.044 0.000 2.021 29 c HN 0.953 nan 8.230 nan 0.000 0.474 30 V N 0.713 120.598 119.914 -0.049 0.000 3.049 30 V HA 0.614 4.735 4.120 0.000 0.000 0.309 30 V C -0.719 175.354 176.094 -0.035 0.000 1.148 30 V CA -0.443 61.827 62.300 -0.050 0.000 0.990 30 V CB 2.006 33.806 31.823 -0.038 0.000 1.039 30 V HN 1.134 nan 8.190 nan 0.000 0.430 31 c N 7.309 125.889 118.600 -0.032 0.000 2.394 31 c HA 0.757 5.328 4.570 0.000 0.000 0.362 31 c C -0.434 173.647 174.090 -0.016 0.000 1.268 31 c CA -0.453 55.863 56.329 -0.022 0.000 1.828 31 c CB -1.198 41.301 42.510 -0.020 0.000 2.442 31 c HN 0.888 nan 8.230 nan 0.000 0.549 32 L N 6.067 127.283 121.223 -0.011 0.000 2.543 32 L HA 0.505 4.845 4.340 0.000 0.000 0.265 32 L C -0.535 176.332 176.870 -0.005 0.000 0.945 32 L CA -0.433 54.402 54.840 -0.008 0.000 0.869 32 L CB 1.394 43.448 42.059 -0.008 0.000 1.294 32 L HN 0.770 nan 8.230 nan 0.000 0.405 33 N N 3.482 122.179 118.700 -0.004 0.000 2.783 33 N HA -0.187 4.554 4.740 0.000 0.000 0.247 33 N C -0.113 175.396 175.510 -0.002 0.000 1.089 33 N CA 1.234 54.283 53.050 -0.002 0.000 0.690 33 N CB -0.596 37.890 38.487 -0.001 0.000 0.991 33 N HN 0.927 nan 8.380 nan 0.000 0.552 34 Q N -3.758 116.040 119.800 -0.003 0.000 2.468 34 Q HA -0.228 4.112 4.340 0.000 0.000 0.256 34 Q C -0.477 175.522 176.000 -0.002 0.000 0.984 34 Q CA 1.610 57.411 55.803 -0.002 0.000 1.110 34 Q CB -1.959 26.778 28.738 -0.000 0.000 1.527 34 Q HN 0.707 nan 8.270 nan 0.000 0.535 35 K N -0.315 120.083 120.400 -0.003 0.000 2.443 35 K HA 0.716 5.036 4.320 0.000 0.000 0.252 35 K C -0.576 176.021 176.600 -0.006 0.000 0.933 35 K CA -0.055 56.230 56.287 -0.002 0.000 0.792 35 K CB 1.946 34.446 32.500 0.000 0.000 1.185 35 K HN 0.161 nan 8.250 nan 0.000 0.425 36 A N 3.294 126.110 122.820 -0.006 0.000 2.410 36 A HA 0.104 4.425 4.320 0.000 0.000 0.292 36 A C -0.309 177.270 177.584 -0.009 0.000 1.232 36 A CA -0.077 51.953 52.037 -0.011 0.000 0.893 36 A CB 0.023 19.016 19.000 -0.012 0.000 1.131 36 A HN 0.541 nan 8.150 nan 0.000 0.530 37 E N 1.587 121.781 120.200 -0.011 0.000 2.167 37 E HA 0.324 4.674 4.350 0.000 0.000 0.284 37 E C -0.735 175.858 176.600 -0.011 0.000 1.016 37 E CA -0.001 56.394 56.400 -0.008 0.000 0.817 37 E CB 1.328 31.024 29.700 -0.007 0.000 1.080 37 E HN 0.668 nan 8.360 nan 0.000 0.397 38 c N 2.436 121.031 118.600 -0.007 0.000 2.454 38 c HA 0.860 5.431 4.570 0.000 0.000 0.336 38 c C 0.571 174.659 174.090 -0.004 0.000 1.189 38 c CA -0.751 55.573 56.329 -0.008 0.000 1.877 38 c CB 0.913 43.419 42.510 -0.006 0.000 2.348 38 c HN 0.787 nan 8.230 nan 0.000 0.508 39 K N 0.787 121.184 120.400 -0.005 0.000 2.375 39 K HA 0.764 5.084 4.320 0.000 0.000 0.249 39 K C -1.100 175.500 176.600 -0.000 0.000 0.942 39 K CA -0.517 55.769 56.287 -0.002 0.000 0.806 39 K CB 1.399 33.898 32.500 -0.003 0.000 1.227 39 K HN 0.825 nan 8.250 nan 0.000 0.430 40 Q N 1.870 121.671 119.800 0.002 0.000 2.357 40 Q HA 0.240 4.580 4.340 0.000 0.000 0.266 40 Q C -0.514 175.488 176.000 0.004 0.000 1.021 40 Q CA -0.473 55.331 55.803 0.003 0.000 0.784 40 Q CB 0.960 29.701 28.738 0.004 0.000 1.243 40 Q HN 0.836 nan 8.270 nan 0.000 0.465 41 E N 4.020 124.222 120.200 0.004 0.000 2.383 41 E HA 0.128 4.479 4.350 0.000 0.000 0.264 41 E C -0.839 175.763 176.600 0.004 0.000 1.050 41 E CA -0.559 55.843 56.400 0.004 0.000 0.896 41 E CB 0.837 30.539 29.700 0.004 0.000 0.982 41 E HN 0.369 nan 8.360 nan 0.000 0.424 42 K N 2.316 122.718 120.400 0.004 0.000 2.156 42 K HA 0.422 4.743 4.320 0.000 0.000 0.254 42 K C -1.246 175.357 176.600 0.004 0.000 0.950 42 K CA -0.858 55.431 56.287 0.004 0.000 0.849 42 K CB 1.404 33.907 32.500 0.004 0.000 1.100 42 K HN 0.574 nan 8.250 nan 0.000 0.434 43 c N 1.821 120.423 118.600 0.004 0.000 2.358 43 c HA 0.566 5.137 4.570 0.000 0.000 0.342 43 c C 0.477 174.569 174.090 0.003 0.000 1.234 43 c CA -0.757 55.574 56.329 0.003 0.000 1.969 43 c CB 0.616 43.128 42.510 0.003 0.000 2.346 43 c HN 0.927 nan 8.230 nan 0.000 0.525 44 A N 4.414 127.235 122.820 0.003 0.000 2.520 44 A HA 0.443 4.763 4.320 0.000 0.000 0.245 44 A C -1.941 175.645 177.584 0.002 0.000 1.072 44 A CA -0.435 51.604 52.037 0.003 0.000 0.761 44 A CB -0.602 18.400 19.000 0.002 0.000 1.004 44 A HN 0.786 nan 8.150 nan 0.000 0.499 45 P HA 0.138 nan 4.420 nan 0.000 0.264 45 P C -0.205 177.096 177.300 0.002 0.000 1.179 45 P CA 0.359 63.460 63.100 0.002 0.000 0.763 45 P CB 0.199 31.901 31.700 0.002 0.000 0.806 46 L N -0.417 120.807 121.223 0.002 0.000 2.298 46 L HA 0.843 5.183 4.340 0.000 0.000 0.268 46 L C 0.042 176.913 176.870 0.002 0.000 1.010 46 L CA -1.780 53.061 54.840 0.002 0.000 0.812 46 L CB 0.891 42.951 42.059 0.002 0.000 1.331 46 L HN 0.281 nan 8.230 nan 0.000 0.450 47 A N 0.395 123.216 122.820 0.001 0.000 2.584 47 A HA -0.048 4.272 4.320 0.000 0.000 0.239 47 A C 0.957 178.542 177.584 0.001 0.000 1.043 47 A CA 0.198 52.236 52.037 0.001 0.000 0.756 47 A CB -0.292 18.709 19.000 0.001 0.000 0.963 47 A HN 0.951 nan 8.150 nan 0.000 0.511 48 E N 0.699 120.900 120.200 0.001 0.000 2.511 48 E HA -0.122 4.228 4.350 0.000 0.000 0.196 48 E C 0.056 176.657 176.600 0.001 0.000 1.066 48 E CA 0.923 57.324 56.400 0.001 0.000 0.871 48 E CB 0.156 29.857 29.700 0.001 0.000 0.863 48 E HN 0.841 nan 8.360 nan 0.000 0.520 49 D N -0.863 119.538 120.400 0.001 0.000 2.462 49 D HA -0.011 4.629 4.640 0.000 0.000 0.221 49 D C 0.023 176.324 176.300 0.001 0.000 1.173 49 D CA -0.402 53.599 54.000 0.001 0.000 0.831 49 D CB -0.907 39.893 40.800 0.001 0.000 1.001 49 D HN -0.053 nan 8.370 nan 0.000 0.499 50 c N 0.487 119.087 118.600 0.001 0.000 2.601 50 c HA 0.703 5.274 4.570 0.000 0.000 0.409 50 c C 1.501 175.592 174.090 0.001 0.000 1.293 50 c CA 0.240 56.569 56.329 0.001 0.000 2.101 50 c CB -0.014 42.496 42.510 0.001 0.000 2.639 50 c HN 0.502 nan 8.230 nan 0.000 0.592 51 A N 4.748 127.569 122.820 0.001 0.000 2.419 51 A HA 0.436 4.756 4.320 0.000 0.000 0.233 51 A C 0.031 177.615 177.584 0.001 0.000 1.217 51 A CA 0.098 52.135 52.037 0.001 0.000 0.944 51 A CB 0.198 19.199 19.000 0.001 0.000 1.025 51 A HN 0.784 nan 8.150 nan 0.000 0.524 52 L N 1.565 122.789 121.223 0.001 0.000 2.580 52 L HA 0.457 4.797 4.340 0.000 0.000 0.266 52 L C -1.095 175.775 176.870 0.001 0.000 0.955 52 L CA -0.710 54.130 54.840 0.001 0.000 0.886 52 L CB 2.018 44.077 42.059 0.000 0.000 1.263 52 L HN 0.136 nan 8.230 nan 0.000 0.406 53 V N 2.745 122.659 119.914 0.001 0.000 2.966 53 V HA 0.849 4.969 4.120 0.000 0.000 0.317 53 V C -0.669 175.426 176.094 0.001 0.000 1.070 53 V CA -0.572 61.728 62.300 0.001 0.000 1.008 53 V CB 2.111 33.935 31.823 0.001 0.000 1.070 53 V HN 0.511 nan 8.190 nan 0.000 0.457 54 V N 1.234 121.149 119.914 0.001 0.000 3.048 54 V HA 0.588 4.709 4.120 0.000 0.000 0.303 54 V C -0.979 175.115 176.094 0.001 0.000 1.214 54 V CA -0.744 61.557 62.300 0.001 0.000 0.984 54 V CB 2.495 34.318 31.823 0.001 0.000 1.054 54 V HN 1.078 nan 8.190 nan 0.000 0.430 55 K N 4.300 124.701 120.400 0.001 0.000 2.307 55 K HA 0.516 4.836 4.320 0.000 0.000 0.263 55 K C -0.572 176.029 176.600 0.002 0.000 0.973 55 K CA -0.556 55.732 56.287 0.002 0.000 0.846 55 K CB 1.845 34.346 32.500 0.002 0.000 1.100 55 K HN 0.716 nan 8.250 nan 0.000 0.438 56 Q N 1.151 120.952 119.800 0.002 0.000 2.333 56 Q HA -0.017 4.324 4.340 0.000 0.000 0.299 56 Q C -0.220 175.781 176.000 0.002 0.000 1.067 56 Q CA 0.586 56.390 55.803 0.002 0.000 0.943 56 Q CB 0.163 28.903 28.738 0.002 0.000 1.233 56 Q HN 0.476 nan 8.270 nan 0.000 0.401 57 T N 1.660 116.215 114.554 0.001 0.000 2.849 57 T HA 0.069 4.420 4.350 0.000 0.000 0.289 57 T C 1.191 175.892 174.700 0.002 0.000 1.010 57 T CA 0.706 62.807 62.100 0.001 0.000 1.161 57 T CB 0.019 68.886 68.868 -0.001 0.000 0.989 57 T HN 0.924 nan 8.240 nan 0.000 0.523 58 G N 1.931 110.732 108.800 0.002 0.000 2.269 58 G HA2 -0.094 3.867 3.960 0.000 0.000 0.277 58 G HA3 -0.094 3.867 3.960 0.000 0.000 0.277 58 G C 0.284 175.188 174.900 0.006 0.000 1.008 58 G CA 0.160 45.262 45.100 0.004 0.000 0.774 58 G HN 1.225 nan 8.290 nan 0.000 0.511 59 A N -1.650 121.173 122.820 0.005 0.000 2.264 59 A HA 0.692 5.013 4.320 0.000 0.000 0.304 59 A C 1.575 179.163 177.584 0.006 0.000 1.100 59 A CA 0.514 52.554 52.037 0.006 0.000 0.839 59 A CB 0.938 19.941 19.000 0.005 0.000 1.121 59 A HN 1.411 nan 8.150 nan 0.000 0.496 60 c N -0.283 118.321 118.600 0.007 0.000 2.538 60 c HA 0.224 4.794 4.570 0.000 0.000 0.281 60 c C 0.953 175.045 174.090 0.005 0.000 1.320 60 c CA 0.459 56.791 56.329 0.006 0.000 1.714 60 c CB -1.205 41.310 42.510 0.007 0.000 2.095 60 c HN 0.724 nan 8.230 nan 0.000 0.497 61 c N 3.485 122.088 118.600 0.004 0.000 2.350 61 c HA 0.487 5.057 4.570 0.000 0.000 0.348 61 c C 0.064 174.156 174.090 0.003 0.000 1.260 61 c CA -0.694 55.637 56.329 0.004 0.000 1.966 61 c CB 0.323 42.835 42.510 0.003 0.000 2.380 61 c HN 0.664 nan 8.230 nan 0.000 0.535 62 E N 2.617 122.818 120.200 0.003 0.000 2.354 62 E HA 0.376 4.726 4.350 0.000 0.000 0.269 62 E C -0.772 175.829 176.600 0.002 0.000 1.036 62 E CA -0.124 56.277 56.400 0.002 0.000 0.876 62 E CB 0.766 30.468 29.700 0.002 0.000 1.009 62 E HN 0.583 nan 8.360 nan 0.000 0.416 63 K N 1.482 121.883 120.400 0.002 0.000 2.281 63 K HA 0.318 4.638 4.320 0.000 0.000 0.242 63 K C -0.876 175.725 176.600 0.001 0.000 0.971 63 K CA -0.962 55.326 56.287 0.002 0.000 0.834 63 K CB 2.078 34.579 32.500 0.002 0.000 1.181 63 K HN 0.546 nan 8.250 nan 0.000 0.435 64 c N 2.295 120.896 118.600 0.001 0.000 2.629 64 c HA 0.092 4.662 4.570 0.000 0.000 0.410 64 c C 1.602 175.693 174.090 0.001 0.000 1.339 64 c CA 0.206 56.536 56.329 0.001 0.000 1.810 64 c CB -0.769 41.742 42.510 0.001 0.000 2.549 64 c HN 0.948 nan 8.230 nan 0.000 0.589 65 K N 3.466 123.867 120.400 0.001 0.000 2.354 65 K HA 0.417 4.738 4.320 0.000 0.000 0.194 65 K C 0.691 177.291 176.600 0.001 0.000 1.038 65 K CA 0.843 57.130 56.287 0.001 0.000 1.052 65 K CB 0.127 32.627 32.500 0.001 0.000 0.861 65 K HN 0.961 nan 8.250 nan 0.000 0.535 66 G N 0.000 108.800 108.800 0.001 0.000 0.000 66 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 66 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 66 G CA 0.000 45.100 45.100 0.001 0.000 0.000 66 G HN 0.000 nan 8.290 nan 0.000 0.000