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 1bbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDESSKPccD QcAcTKSNPP QcRcSDMRLN ScHSAcKScI cALSYPAQcF DATA SEQUENCE cVDITDFcYE PcKPSEDDKE N 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 D HA 0.000 nan 4.640 nan 0.000 0.000 1 D C 0.000 176.295 176.300 -0.008 0.000 0.000 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.000 1 D CB 0.000 40.796 40.800 -0.006 0.000 0.000 2 D N 2.323 122.716 120.400 -0.011 0.000 2.631 2 D HA 0.106 4.736 4.640 -0.017 0.000 0.227 2 D C 0.175 176.466 176.300 -0.016 0.000 1.146 2 D CA -0.193 53.799 54.000 -0.013 0.000 1.009 2 D CB 0.670 41.461 40.800 -0.016 0.000 1.057 2 D HN 0.306 nan 8.370 nan 0.000 0.509 3 E N 0.215 120.408 120.200 -0.012 0.000 2.476 3 E HA -0.067 4.273 4.350 -0.017 0.000 0.191 3 E C 1.495 178.088 176.600 -0.011 0.000 1.064 3 E CA -0.016 56.376 56.400 -0.013 0.000 0.866 3 E CB 0.437 30.133 29.700 -0.008 0.000 0.952 3 E HN 0.368 nan 8.360 nan 0.000 0.492 4 S N -0.483 115.211 115.700 -0.010 0.000 2.503 4 S HA 0.043 4.503 4.470 -0.017 0.000 0.217 4 S C 1.884 176.480 174.600 -0.007 0.000 0.999 4 S CA 0.328 58.526 58.200 -0.004 0.000 0.914 4 S CB 0.321 63.521 63.200 -0.001 0.000 0.782 4 S HN -0.015 nan 8.310 nan 0.000 0.520 5 S N 0.425 116.111 115.700 -0.024 0.000 2.517 5 S HA 0.328 4.788 4.470 -0.017 0.000 0.214 5 S C 0.479 175.026 174.600 -0.089 0.000 0.991 5 S CA -0.284 57.887 58.200 -0.049 0.000 0.906 5 S CB -0.211 62.957 63.200 -0.053 0.000 0.789 5 S HN 0.551 nan 8.310 nan 0.000 0.513 6 K N 3.541 123.902 120.400 -0.064 0.000 2.473 6 K HA 0.009 4.319 4.320 -0.017 0.000 0.277 6 K C -2.589 173.943 176.600 -0.112 0.000 1.052 6 K CA -1.065 55.176 56.287 -0.077 0.000 1.114 6 K CB 0.246 32.722 32.500 -0.039 0.000 0.869 6 K HN 0.070 nan 8.250 nan 0.000 0.481 7 P HA -0.015 nan 4.420 nan 0.000 0.267 7 P C -0.251 176.965 177.300 -0.140 0.000 1.200 7 P CA -0.512 62.407 63.100 -0.301 0.000 0.772 7 P CB 0.408 31.791 31.700 -0.528 0.000 0.855 8 c N 0.979 119.558 118.600 -0.035 0.000 3.567 8 c HA 0.890 5.450 4.570 -0.017 0.000 0.347 8 c C -0.415 173.785 174.090 0.184 0.000 3.858 8 c CA -0.367 56.008 56.329 0.078 0.000 1.476 8 c CB 1.277 43.830 42.510 0.071 0.000 4.351 8 c HN 0.644 nan 8.230 nan 0.000 0.518 9 c N -1.302 117.394 118.600 0.160 0.000 3.275 9 c HA 0.685 5.245 4.570 -0.017 0.000 0.340 9 c C -0.366 173.774 174.090 0.083 0.000 1.366 9 c CA 0.114 56.545 56.329 0.170 0.000 1.227 9 c CB 1.388 44.023 42.510 0.208 0.000 1.512 9 c HN 1.091 nan 8.230 nan 0.000 0.461 10 D N -1.141 119.292 120.400 0.056 0.000 2.845 10 D HA 0.152 4.782 4.640 -0.017 0.000 0.155 10 D C -0.848 175.459 176.300 0.011 0.000 1.490 10 D CA 0.021 54.033 54.000 0.019 0.000 1.548 10 D CB 0.183 40.978 40.800 -0.008 0.000 1.523 10 D HN 0.441 nan 8.370 nan 0.000 0.233 11 Q N 1.135 120.935 119.800 -0.001 0.000 2.421 11 Q HA 0.348 4.678 4.340 -0.017 0.000 0.242 11 Q C -0.877 175.123 176.000 0.001 0.000 1.024 11 Q CA -0.099 55.701 55.803 -0.005 0.000 0.891 11 Q CB 1.098 29.825 28.738 -0.018 0.000 1.222 11 Q HN 0.237 nan 8.270 nan 0.000 0.483 12 c N 1.877 120.477 118.600 -0.001 0.000 2.398 12 c HA 0.905 5.466 4.570 -0.017 0.000 0.364 12 c C 0.109 174.186 174.090 -0.021 0.000 1.219 12 c CA -0.029 56.289 56.329 -0.018 0.000 2.312 12 c CB 0.694 43.190 42.510 -0.023 0.000 2.428 12 c HN 0.879 nan 8.230 nan 0.000 0.564 13 A N 2.434 125.233 122.820 -0.036 0.000 2.577 13 A HA 0.695 5.005 4.320 -0.017 0.000 0.297 13 A C -1.305 176.252 177.584 -0.046 0.000 1.060 13 A CA -0.291 51.730 52.037 -0.028 0.000 0.697 13 A CB 0.837 19.832 19.000 -0.008 0.000 1.281 13 A HN 0.853 nan 8.150 nan 0.000 0.402 14 c N 0.600 119.177 118.600 -0.039 0.000 2.634 14 c HA 0.876 5.436 4.570 -0.017 0.000 0.313 14 c C 0.579 174.650 174.090 -0.033 0.000 1.198 14 c CA -0.005 56.296 56.329 -0.048 0.000 1.605 14 c CB 1.743 44.224 42.510 -0.048 0.000 2.196 14 c HN 0.913 nan 8.230 nan 0.000 0.486 15 T N 3.110 117.643 114.554 -0.036 0.000 2.902 15 T HA 0.284 4.624 4.350 -0.017 0.000 0.283 15 T C -0.385 174.301 174.700 -0.023 0.000 1.009 15 T CA -0.432 61.652 62.100 -0.026 0.000 1.051 15 T CB 0.582 69.434 68.868 -0.026 0.000 0.999 15 T HN 0.569 nan 8.240 nan 0.000 0.474 16 K N 2.834 123.224 120.400 -0.017 0.000 2.361 16 K HA 0.361 4.671 4.320 -0.017 0.000 0.283 16 K C -0.098 176.493 176.600 -0.014 0.000 1.078 16 K CA 0.013 56.292 56.287 -0.014 0.000 1.041 16 K CB 0.233 32.726 32.500 -0.011 0.000 0.932 16 K HN 0.316 nan 8.250 nan 0.000 0.462 17 S N 1.907 117.599 115.700 -0.014 0.000 2.843 17 S HA 0.360 4.820 4.470 -0.017 0.000 0.301 17 S C -1.440 173.155 174.600 -0.009 0.000 1.206 17 S CA -0.958 57.234 58.200 -0.013 0.000 0.875 17 S CB 1.595 64.784 63.200 -0.017 0.000 1.248 17 S HN 0.755 nan 8.310 nan 0.000 0.555 18 N N 1.919 120.615 118.700 -0.007 0.000 2.664 18 N HA 0.332 5.062 4.740 -0.017 0.000 0.268 18 N C -2.910 172.599 175.510 -0.001 0.000 1.222 18 N CA -0.834 52.214 53.050 -0.003 0.000 0.805 18 N CB 0.976 39.462 38.487 -0.002 0.000 1.399 18 N HN 0.357 nan 8.380 nan 0.000 0.547 19 P HA 0.366 nan 4.420 nan 0.000 0.271 19 P C -2.707 174.587 177.300 -0.009 0.000 1.233 19 P CA -0.793 62.307 63.100 0.001 0.000 0.789 19 P CB -0.356 31.349 31.700 0.009 0.000 0.951 20 P HA 0.131 nan 4.420 nan 0.000 0.272 20 P C -0.489 176.786 177.300 -0.042 0.000 1.223 20 P CA 0.018 63.103 63.100 -0.024 0.000 0.784 20 P CB 0.597 32.283 31.700 -0.024 0.000 0.923 21 Q N 0.026 119.796 119.800 -0.050 0.000 2.226 21 Q HA 0.575 4.905 4.340 -0.017 0.000 0.256 21 Q C -1.180 174.761 176.000 -0.098 0.000 0.962 21 Q CA -0.386 55.374 55.803 -0.072 0.000 0.887 21 Q CB 1.462 30.169 28.738 -0.053 0.000 1.282 21 Q HN 0.428 nan 8.270 nan 0.000 0.449 22 c N 2.074 120.586 118.600 -0.147 0.000 2.705 22 c HA 0.420 4.980 4.570 -0.017 0.000 0.369 22 c C -0.974 172.992 174.090 -0.207 0.000 1.069 22 c CA -0.554 55.670 56.329 -0.176 0.000 1.260 22 c CB 1.082 43.454 42.510 -0.229 0.000 1.764 22 c HN 0.909 nan 8.230 nan 0.000 0.469 23 R N 2.937 123.361 120.500 -0.126 0.000 2.732 23 R HA 0.921 5.251 4.340 -0.017 0.000 0.278 23 R C -0.599 175.663 176.300 -0.063 0.000 0.976 23 R CA -0.110 55.942 56.100 -0.080 0.000 0.963 23 R CB 1.589 31.884 30.300 -0.008 0.000 1.150 23 R HN 0.782 nan 8.270 nan 0.000 0.478 24 c N 0.709 119.301 118.600 -0.014 0.000 3.318 24 c HA 0.523 5.083 4.570 -0.017 0.000 0.329 24 c C 0.185 174.314 174.090 0.065 0.000 1.449 24 c CA 0.292 56.632 56.329 0.018 0.000 1.397 24 c CB 1.335 43.847 42.510 0.004 0.000 1.810 24 c HN 1.055 nan 8.230 nan 0.000 0.449 25 S N 1.809 117.534 115.700 0.041 0.000 3.549 25 S HA -0.194 4.266 4.470 -0.017 0.000 0.366 25 S C 0.600 175.157 174.600 -0.073 0.000 1.012 25 S CA 1.469 59.663 58.200 -0.010 0.000 1.141 25 S CB -1.347 61.867 63.200 0.022 0.000 0.910 25 S HN 0.920 nan 8.310 nan 0.000 0.471 26 D N 0.422 120.786 120.400 -0.060 0.000 2.321 26 D HA -0.158 4.472 4.640 -0.017 0.000 0.194 26 D C 1.019 176.962 176.300 -0.594 0.000 1.013 26 D CA 2.395 56.343 54.000 -0.087 0.000 0.863 26 D CB 0.013 40.820 40.800 0.011 0.000 1.011 26 D HN 0.648 nan 8.370 nan 0.000 0.457 27 M N -0.263 118.937 119.600 -0.666 0.000 2.528 27 M HA 0.486 4.956 4.480 -0.017 0.000 0.318 27 M C -0.674 175.357 176.300 -0.449 0.000 1.195 27 M CA -0.372 54.384 55.300 -0.906 0.000 1.000 27 M CB 1.869 34.072 32.600 -0.662 0.000 1.615 27 M HN -0.185 nan 8.290 nan 0.000 0.469 28 R N 1.604 121.874 120.500 -0.383 0.000 2.533 28 R HA 0.417 4.747 4.340 -0.017 0.000 0.288 28 R C -1.100 175.093 176.300 -0.179 0.000 1.039 28 R CA -0.471 55.490 56.100 -0.232 0.000 0.909 28 R CB 0.620 30.794 30.300 -0.209 0.000 1.195 28 R HN 0.887 nan 8.270 nan 0.000 0.438 29 L N 2.365 123.502 121.223 -0.143 0.000 2.862 29 L HA 0.143 4.474 4.340 -0.017 0.000 0.240 29 L C -0.011 176.778 176.870 -0.134 0.000 1.283 29 L CA 0.386 55.152 54.840 -0.124 0.000 1.117 29 L CB -0.308 41.690 42.059 -0.101 0.000 1.444 29 L HN 0.618 nan 8.230 nan 0.000 0.456 30 N N -1.943 116.676 118.700 -0.134 0.000 2.702 30 N HA 0.138 4.868 4.740 -0.017 0.000 0.357 30 N C -0.384 175.060 175.510 -0.110 0.000 0.955 30 N CA 0.668 53.638 53.050 -0.133 0.000 1.723 30 N CB 0.751 39.170 38.487 -0.114 0.000 0.786 30 N HN 0.213 nan 8.380 nan 0.000 1.632 31 S N -0.412 115.226 115.700 -0.104 0.000 2.661 31 S HA 0.666 5.126 4.470 -0.017 0.000 0.268 31 S C -0.382 174.146 174.600 -0.119 0.000 1.162 31 S CA -0.672 57.477 58.200 -0.086 0.000 0.817 31 S CB 1.178 64.344 63.200 -0.056 0.000 1.141 31 S HN 0.449 nan 8.310 nan 0.000 0.477 32 c N 1.012 119.551 118.600 -0.101 0.000 2.370 32 c HA 0.935 5.495 4.570 -0.017 0.000 0.371 32 c C 0.634 174.667 174.090 -0.095 0.000 2.631 32 c CA -0.059 56.161 56.329 -0.182 0.000 1.819 32 c CB -0.245 42.217 42.510 -0.079 0.000 2.131 32 c HN 1.159 nan 8.230 nan 0.000 0.400 33 H N -1.027 118.027 119.070 -0.026 0.000 4.229 33 H HA 0.421 4.969 4.556 -0.014 0.000 0.422 33 H C -0.095 175.217 175.328 -0.027 0.000 1.416 33 H CA -0.310 55.721 56.048 -0.029 0.000 0.985 33 H CB -0.713 29.024 29.762 -0.041 0.000 1.019 33 H HN 0.405 nan 8.280 nan 0.000 0.780 34 S N -0.567 115.142 115.700 0.014 0.000 2.526 34 S HA 0.633 5.093 4.470 -0.017 0.000 0.247 34 S C 0.545 175.028 174.600 -0.196 0.000 1.076 34 S CA -0.069 58.087 58.200 -0.075 0.000 1.105 34 S CB -0.355 62.796 63.200 -0.082 0.000 0.793 34 S HN 0.857 nan 8.310 nan 0.000 0.458 35 A N 0.010 122.701 122.820 -0.215 0.000 2.592 35 A HA 0.527 4.837 4.320 -0.017 0.000 0.290 35 A C -0.014 177.602 177.584 0.053 0.000 0.998 35 A CA -0.339 51.575 52.037 -0.205 0.000 0.983 35 A CB -0.012 18.653 19.000 -0.559 0.000 1.240 35 A HN 0.532 nan 8.150 nan 0.000 0.535 36 c N 0.023 118.690 118.600 0.112 0.000 2.660 36 c HA 0.446 5.006 4.570 -0.017 0.000 0.336 36 c C 1.205 175.343 174.090 0.080 0.000 1.058 36 c CA -0.486 55.915 56.329 0.120 0.000 1.368 36 c CB 0.016 42.612 42.510 0.145 0.000 1.884 36 c HN 0.652 nan 8.230 nan 0.000 0.454 37 K N 1.171 121.608 120.400 0.063 0.000 2.155 37 K HA 0.044 4.354 4.320 -0.017 0.000 0.203 37 K C 0.844 177.471 176.600 0.044 0.000 1.052 37 K CA 0.917 57.232 56.287 0.046 0.000 0.948 37 K CB 0.202 32.725 32.500 0.038 0.000 0.728 37 K HN 0.566 nan 8.250 nan 0.000 0.448 38 S N 0.518 116.249 115.700 0.051 0.000 2.497 38 S HA 0.175 4.635 4.470 -0.017 0.000 0.193 38 S C -0.865 173.770 174.600 0.058 0.000 1.360 38 S CA -0.608 57.619 58.200 0.045 0.000 1.204 38 S CB 0.350 63.573 63.200 0.038 0.000 1.171 38 S HN 0.185 nan 8.310 nan 0.000 0.502 39 c N 2.372 121.008 118.600 0.059 0.000 2.341 39 c HA 0.621 5.181 4.570 -0.017 0.000 0.338 39 c C 0.093 174.220 174.090 0.062 0.000 1.257 39 c CA -0.862 55.509 56.329 0.070 0.000 1.883 39 c CB -0.552 41.993 42.510 0.059 0.000 2.334 39 c HN 0.624 nan 8.230 nan 0.000 0.524 40 I N 3.330 123.952 120.570 0.086 0.000 2.437 40 I HA 0.509 4.669 4.170 -0.017 0.000 0.298 40 I C 0.053 176.215 176.117 0.075 0.000 0.984 40 I CA 0.181 61.525 61.300 0.072 0.000 1.214 40 I CB 1.083 39.128 38.000 0.074 0.000 1.365 40 I HN 0.489 nan 8.210 nan 0.000 0.469 41 c N 4.477 123.105 118.600 0.048 0.000 2.782 41 c HA 0.782 5.342 4.570 -0.017 0.000 0.328 41 c C -0.232 173.873 174.090 0.025 0.000 1.145 41 c CA -0.581 55.768 56.329 0.033 0.000 1.358 41 c CB 1.177 43.696 42.510 0.015 0.000 1.841 41 c HN 0.846 nan 8.230 nan 0.000 0.477 42 A N 4.826 127.659 122.820 0.021 0.000 2.341 42 A HA 0.621 4.931 4.320 -0.017 0.000 0.326 42 A C -0.409 177.179 177.584 0.007 0.000 1.402 42 A CA -0.282 51.766 52.037 0.018 0.000 0.957 42 A CB 0.044 19.057 19.000 0.023 0.000 1.151 42 A HN 0.882 nan 8.150 nan 0.000 0.533 43 L N 3.176 124.409 121.223 0.016 0.000 2.574 43 L HA 0.155 4.485 4.340 -0.017 0.000 0.281 43 L C 0.435 177.331 176.870 0.044 0.000 1.212 43 L CA 0.528 55.381 54.840 0.023 0.000 1.082 43 L CB -0.705 41.374 42.059 0.034 0.000 1.362 43 L HN 0.713 nan 8.230 nan 0.000 0.451 44 S N 0.455 116.172 115.700 0.029 0.000 2.903 44 S HA 0.606 5.066 4.470 -0.017 0.000 0.314 44 S C -1.511 173.136 174.600 0.077 0.000 1.177 44 S CA -0.595 57.651 58.200 0.077 0.000 0.859 44 S CB 1.438 64.665 63.200 0.045 0.000 1.265 44 S HN 0.215 nan 8.310 nan 0.000 0.584 45 Y N 1.820 122.121 120.300 0.003 0.000 2.307 45 Y HA 0.414 4.955 4.550 -0.016 0.000 0.323 45 Y C -2.322 173.579 175.900 0.001 0.000 1.100 45 Y CA -1.447 56.653 58.100 0.001 0.000 1.140 45 Y CB 0.826 39.286 38.460 0.000 0.000 1.159 45 Y HN 0.426 nan 8.280 nan 0.000 0.436 46 P HA 0.368 nan 4.420 nan 0.000 0.267 46 P C -0.335 176.855 177.300 -0.183 0.000 1.205 46 P CA -0.258 62.761 63.100 -0.135 0.000 0.765 46 P CB 0.799 32.459 31.700 -0.068 0.000 0.828 47 A N 3.268 125.885 122.820 -0.340 0.000 2.475 47 A HA 0.193 4.503 4.320 -0.017 0.000 0.239 47 A C 0.046 177.556 177.584 -0.123 0.000 1.087 47 A CA 0.083 51.990 52.037 -0.217 0.000 0.779 47 A CB 0.002 18.846 19.000 -0.259 0.000 1.036 47 A HN 0.666 nan 8.150 nan 0.000 0.506 48 Q N -0.977 118.780 119.800 -0.072 0.000 2.315 48 Q HA 0.561 4.891 4.340 -0.017 0.000 0.273 48 Q C -1.463 174.529 176.000 -0.014 0.000 1.053 48 Q CA -0.494 55.287 55.803 -0.037 0.000 0.817 48 Q CB 2.265 31.008 28.738 0.007 0.000 1.326 48 Q HN 0.785 nan 8.270 nan 0.000 0.423 49 c N 1.651 120.233 118.600 -0.030 0.000 3.288 49 c HA 0.816 5.376 4.570 -0.017 0.000 0.318 49 c C -1.867 172.215 174.090 -0.014 0.000 1.356 49 c CA -0.328 56.002 56.329 0.003 0.000 1.359 49 c CB 1.630 44.110 42.510 -0.050 0.000 1.688 49 c HN 0.886 nan 8.230 nan 0.000 0.467 50 F N 0.800 120.732 119.950 -0.030 0.000 2.645 50 F HA 0.641 5.158 4.527 -0.017 0.000 0.310 50 F C -0.485 175.306 175.800 -0.015 0.000 1.102 50 F CA -0.505 57.482 58.000 -0.023 0.000 0.952 50 F CB 1.599 40.590 39.000 -0.016 0.000 1.326 50 F HN 0.699 nan 8.300 nan 0.000 0.456 51 c N 4.065 122.837 118.600 0.286 0.000 2.356 51 c HA 0.587 5.147 4.570 -0.017 0.000 0.324 51 c C 0.761 174.970 174.090 0.199 0.000 1.167 51 c CA -0.451 55.984 56.329 0.176 0.000 1.420 51 c CB -0.366 42.203 42.510 0.099 0.000 2.036 51 c HN 0.688 nan 8.230 nan 0.000 0.435 52 V N 1.634 121.631 119.914 0.138 0.000 3.608 52 V HA 0.162 4.272 4.120 -0.017 0.000 0.269 52 V C 1.044 177.176 176.094 0.064 0.000 1.245 52 V CA 0.426 62.778 62.300 0.086 0.000 1.138 52 V CB -0.834 31.009 31.823 0.033 0.000 0.841 52 V HN 0.832 nan 8.190 nan 0.000 0.451 53 D N 1.360 121.808 120.400 0.080 0.000 2.443 53 D HA 0.240 4.870 4.640 -0.017 0.000 0.234 53 D C -0.219 176.111 176.300 0.050 0.000 1.172 53 D CA 0.716 54.758 54.000 0.070 0.000 0.878 53 D CB 0.742 41.604 40.800 0.104 0.000 1.204 53 D HN 0.394 nan 8.370 nan 0.000 0.453 54 I N 0.346 120.924 120.570 0.014 0.000 2.865 54 I HA 0.279 4.439 4.170 -0.017 0.000 0.302 54 I C 0.381 176.423 176.117 -0.125 0.000 1.140 54 I CA -0.767 60.497 61.300 -0.059 0.000 1.021 54 I CB 2.287 40.251 38.000 -0.061 0.000 1.233 54 I HN 0.240 nan 8.210 nan 0.000 0.427 55 T N -0.080 114.291 114.554 -0.305 0.000 2.693 55 T HA 0.379 4.719 4.350 -0.017 0.000 0.278 55 T C -0.917 173.409 174.700 -0.623 0.000 0.994 55 T CA -0.348 61.409 62.100 -0.571 0.000 1.033 55 T CB 1.735 69.973 68.868 -1.050 0.000 1.342 55 T HN 0.620 nan 8.240 nan 0.000 0.538 56 D N 0.489 120.354 120.400 -0.892 0.000 2.623 56 D HA 0.301 4.931 4.640 -0.017 0.000 0.252 56 D C -0.060 176.135 176.300 -0.175 0.000 1.294 56 D CA 0.145 53.942 54.000 -0.337 0.000 0.824 56 D CB 0.135 40.944 40.800 0.016 0.000 1.070 56 D HN 0.546 nan 8.370 nan 0.000 0.487 57 F N -2.940 116.941 119.950 -0.116 0.000 3.064 57 F HA 0.227 4.756 4.527 0.002 0.000 0.384 57 F C 0.222 175.928 175.800 -0.157 0.000 1.083 57 F CA -1.140 56.801 58.000 -0.098 0.000 1.037 57 F CB -0.261 38.710 39.000 -0.049 0.000 1.322 57 F HN -0.161 nan 8.300 nan 0.000 0.535 58 c N 3.330 121.664 118.600 -0.442 0.000 1.753 58 c HA -0.227 4.333 4.570 -0.017 0.000 0.230 58 c C 0.710 174.703 174.090 -0.162 0.000 0.818 58 c CA -0.885 55.203 56.329 -0.402 0.000 3.187 58 c CB -2.282 40.123 42.510 -0.174 0.000 1.812 58 c HN 0.489 nan 8.230 nan 0.000 0.261 59 Y N 2.055 122.430 120.300 0.125 0.000 2.410 59 Y HA 0.167 4.704 4.550 -0.021 0.000 0.356 59 Y C 1.086 177.046 175.900 0.100 0.000 1.259 59 Y CA 0.562 58.757 58.100 0.158 0.000 1.518 59 Y CB 0.263 38.796 38.460 0.122 0.000 1.350 59 Y HN 0.622 nan 8.280 nan 0.000 0.699 60 E N 1.543 121.898 120.200 0.257 0.000 2.283 60 E HA 0.289 4.629 4.350 -0.017 0.000 0.271 60 E C -2.340 174.333 176.600 0.121 0.000 1.031 60 E CA -2.190 54.295 56.400 0.142 0.000 0.868 60 E CB 0.466 30.229 29.700 0.105 0.000 1.094 60 E HN 0.280 nan 8.360 nan 0.000 0.401 61 P HA -0.166 nan 4.420 nan 0.000 0.269 61 P C -0.296 177.038 177.300 0.058 0.000 1.200 61 P CA 0.038 63.175 63.100 0.062 0.000 0.779 61 P CB 0.490 32.214 31.700 0.040 0.000 0.841 62 c N 0.972 119.600 118.600 0.046 0.000 2.062 62 c HA 0.310 4.871 4.570 -0.017 0.000 0.333 62 c C 0.244 174.348 174.090 0.024 0.000 2.881 62 c CA -0.173 56.178 56.329 0.037 0.000 1.825 62 c CB -0.787 41.742 42.510 0.031 0.000 2.184 62 c HN 0.699 nan 8.230 nan 0.000 0.359 63 K N 0.300 120.710 120.400 0.017 0.000 3.898 63 K HA -0.121 4.189 4.320 -0.017 0.000 0.282 63 K C -2.371 174.236 176.600 0.012 0.000 1.014 63 K CA -0.137 56.157 56.287 0.011 0.000 0.848 63 K CB -1.573 30.932 32.500 0.008 0.000 1.469 63 K HN 0.502 nan 8.250 nan 0.000 0.446 64 P HA 0.044 nan 4.420 nan 0.000 0.302 64 P C 0.263 177.568 177.300 0.008 0.000 1.301 64 P CA 0.179 63.286 63.100 0.011 0.000 0.770 64 P CB 0.341 32.046 31.700 0.009 0.000 1.458 65 S N -2.921 112.783 115.700 0.006 0.000 3.521 65 S HA -0.173 4.287 4.470 -0.017 0.000 0.631 65 S C 0.767 175.370 174.600 0.005 0.000 2.557 65 S CA 0.729 58.932 58.200 0.005 0.000 3.244 65 S CB -2.159 61.044 63.200 0.004 0.000 0.300 65 S HN 0.818 nan 8.310 nan 0.000 1.439 66 E N 2.941 123.144 120.200 0.004 0.000 3.876 66 E HA 0.110 4.450 4.350 -0.017 0.000 0.398 66 E C 0.349 176.953 176.600 0.006 0.000 1.531 66 E CA 0.231 56.634 56.400 0.005 0.000 2.239 66 E CB -0.094 29.608 29.700 0.004 0.000 1.198 66 E HN 0.554 nan 8.360 nan 0.000 0.720 67 D N 0.739 121.142 120.400 0.005 0.000 2.006 67 D HA -0.012 4.618 4.640 -0.017 0.000 0.304 67 D C 0.385 176.689 176.300 0.006 0.000 1.101 67 D CA 0.408 54.411 54.000 0.006 0.000 0.903 67 D CB -0.517 40.287 40.800 0.006 0.000 1.058 67 D HN 0.417 nan 8.370 nan 0.000 0.361 68 D N -0.090 120.313 120.400 0.005 0.000 2.192 68 D HA -0.006 4.624 4.640 -0.017 0.000 0.238 68 D C 0.688 176.990 176.300 0.003 0.000 1.348 68 D CA 0.251 54.253 54.000 0.004 0.000 0.938 68 D CB 1.028 41.831 40.800 0.003 0.000 1.256 68 D HN 0.236 nan 8.370 nan 0.000 0.529 69 K N -1.104 119.297 120.400 0.002 0.000 3.105 69 K HA 0.003 4.313 4.320 -0.017 0.000 0.209 69 K C 1.556 178.156 176.600 0.000 0.000 1.828 69 K CA -0.213 56.075 56.287 0.001 0.000 1.382 69 K CB 0.233 32.734 32.500 0.001 0.000 2.153 69 K HN 0.296 nan 8.250 nan 0.000 0.588 70 E N 1.334 121.534 120.200 -0.000 0.000 2.022 70 E HA -0.009 4.331 4.350 -0.017 0.000 0.193 70 E C 0.054 176.654 176.600 -0.001 0.000 0.969 70 E CA 0.856 57.255 56.400 -0.001 0.000 0.834 70 E CB -0.156 29.543 29.700 -0.003 0.000 0.798 70 E HN 0.361 nan 8.360 nan 0.000 0.467 71 N N 0.000 118.700 118.700 -0.001 0.000 0.000 71 N HA 0.000 4.730 4.740 -0.017 0.000 0.000 71 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 71 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 71 N HN 0.000 nan 8.380 nan 0.000 0.000