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 2h7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAVGPPYTLc FEcNRMTSSD cSTALRcYRG ScYTLYRPDE NCELKWAVKG DATA SEQUENCE cAETcPTAGP NERVKccRSP RcNDD 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 Q HA 0.000 nan 4.340 nan 0.000 0.000 1 Q C 0.000 175.994 176.000 -0.010 0.000 0.000 1 Q CA 0.000 55.792 55.803 -0.018 0.000 0.000 1 Q CB 0.000 28.727 28.738 -0.019 0.000 0.000 2 A N 0.609 123.427 122.820 -0.004 0.000 1.293 2 A HA -0.302 4.019 4.320 0.002 0.000 0.322 2 A C 1.071 178.656 177.584 0.001 0.000 1.764 2 A CA 3.358 55.396 52.037 0.002 0.000 1.092 2 A CB -2.133 nan 19.000 nan 0.000 1.471 2 A HN 1.356 nan 8.150 nan 0.000 0.722 3 V N -3.251 116.663 119.914 0.000 0.000 2.872 3 V HA 0.681 4.803 4.120 0.002 0.000 0.367 3 V C 1.090 177.178 176.094 -0.010 0.000 1.343 3 V CA 0.741 63.041 62.300 -0.000 0.000 1.219 3 V CB -0.665 31.163 31.823 0.009 0.000 1.308 3 V HN 2.794 nan 8.190 nan 0.000 0.610 4 G N 1.419 110.207 108.800 -0.019 0.000 2.482 4 G HA2 -0.077 3.884 3.960 0.002 0.000 0.214 4 G HA3 -0.077 3.884 3.960 0.002 0.000 0.214 4 G C -2.930 171.938 174.900 -0.054 0.000 1.271 4 G CA -0.235 44.844 45.100 -0.035 0.000 0.944 4 G HN 0.571 nan 8.290 nan 0.000 0.568 5 P HA 0.288 nan 4.420 nan 0.000 0.274 5 P C -1.391 175.817 177.300 -0.152 0.000 1.246 5 P CA -0.587 62.422 63.100 -0.152 0.000 0.795 5 P CB 0.443 32.014 31.700 -0.214 0.000 1.006 6 P HA -0.077 nan 4.420 nan 0.000 0.220 6 P C -0.429 176.840 177.300 -0.052 0.000 1.148 6 P CA 1.678 64.736 63.100 -0.070 0.000 0.803 6 P CB -0.087 31.603 31.700 -0.016 0.000 0.782 7 Y N -4.822 115.373 120.300 -0.174 0.000 2.741 7 Y HA 0.685 5.238 4.550 0.005 0.000 0.339 7 Y C -0.771 174.990 175.900 -0.231 0.000 1.226 7 Y CA -1.300 56.602 58.100 -0.330 0.000 1.072 7 Y CB 0.169 38.135 38.460 -0.822 0.000 1.331 7 Y HN -0.254 nan 8.280 nan 0.000 0.453 8 T N 0.946 115.499 114.554 -0.003 0.000 2.773 8 T HA 0.721 5.073 4.350 0.002 0.000 0.278 8 T C -1.919 172.792 174.700 0.018 0.000 1.011 8 T CA -0.784 61.301 62.100 -0.024 0.000 1.014 8 T CB 1.104 69.937 68.868 -0.059 0.000 1.293 8 T HN 0.643 nan 8.240 nan 0.000 0.554 9 L N 1.679 122.864 121.223 -0.063 0.000 2.362 9 L HA 0.606 4.947 4.340 0.002 0.000 0.275 9 L C -0.844 175.883 176.870 -0.238 0.000 0.998 9 L CA -0.455 54.296 54.840 -0.149 0.000 0.820 9 L CB 1.165 43.121 42.059 -0.171 0.000 1.270 9 L HN 0.814 nan 8.230 nan 0.000 0.415 10 c N 2.618 121.054 118.600 -0.274 0.000 2.626 10 c HA 0.530 5.101 4.570 0.002 0.000 0.310 10 c C 0.134 173.998 174.090 -0.376 0.000 1.191 10 c CA -1.141 55.009 56.329 -0.298 0.000 1.517 10 c CB 1.556 43.975 42.510 -0.152 0.000 2.102 10 c HN 0.548 nan 8.230 nan 0.000 0.479 11 F N 1.705 121.558 119.950 -0.162 0.000 2.518 11 F HA 0.323 4.851 4.527 0.002 0.000 0.359 11 F C 0.799 176.466 175.800 -0.222 0.000 1.118 11 F CA 0.498 58.379 58.000 -0.198 0.000 1.287 11 F CB 0.568 39.409 39.000 -0.265 0.000 1.132 11 F HN 0.548 nan 8.300 nan 0.000 0.587 12 E N 2.937 123.137 120.200 0.000 0.000 2.186 12 E HA 0.496 4.848 4.350 0.002 0.000 0.255 12 E C -1.685 174.897 176.600 -0.032 0.000 0.881 12 E CA -0.242 56.127 56.400 -0.052 0.000 0.752 12 E CB 0.629 30.309 29.700 -0.034 0.000 1.176 12 E HN 0.632 nan 8.360 nan 0.000 0.421 13 c N 2.848 121.410 118.600 -0.064 0.000 3.241 13 c HA 0.665 5.236 4.570 0.002 0.000 0.312 13 c C -0.723 173.461 174.090 0.157 0.000 1.350 13 c CA -1.162 55.178 56.329 0.018 0.000 1.415 13 c CB 1.605 44.022 42.510 -0.156 0.000 1.770 13 c HN 0.893 nan 8.230 nan 0.000 0.466 14 N N -0.432 118.426 118.700 0.263 0.000 2.572 14 N HA 0.302 5.043 4.740 0.002 0.000 0.287 14 N C 0.350 175.964 175.510 0.174 0.000 1.136 14 N CA -0.445 52.738 53.050 0.222 0.000 0.900 14 N CB 0.895 39.449 38.487 0.112 0.000 1.484 14 N HN 0.606 nan 8.380 nan 0.000 0.526 15 R N 2.200 122.729 120.500 0.047 0.000 2.328 15 R HA 0.028 4.369 4.340 0.002 0.000 0.207 15 R C 1.743 177.978 176.300 -0.108 0.000 1.056 15 R CA 0.843 56.823 56.100 -0.200 0.000 1.016 15 R CB 0.056 29.980 30.300 -0.626 0.000 0.872 15 R HN 0.638 nan 8.270 nan 0.000 0.471 16 M N -0.554 119.021 119.600 -0.042 0.000 2.419 16 M HA -0.072 4.409 4.480 0.002 0.000 0.264 16 M C 0.836 177.132 176.300 -0.008 0.000 1.082 16 M CA 1.352 56.636 55.300 -0.027 0.000 1.119 16 M CB 0.389 32.986 32.600 -0.006 0.000 1.398 16 M HN 0.013 nan 8.290 nan 0.000 0.453 17 T N -1.027 113.534 114.554 0.012 0.000 2.980 17 T HA 0.132 4.483 4.350 0.002 0.000 0.239 17 T C 0.827 175.539 174.700 0.020 0.000 1.011 17 T CA 0.702 62.815 62.100 0.021 0.000 1.171 17 T CB 0.348 69.238 68.868 0.037 0.000 0.873 17 T HN 0.393 nan 8.240 nan 0.000 0.431 18 S N -0.334 115.388 115.700 0.037 0.000 3.003 18 S HA 0.487 4.958 4.470 0.002 0.000 0.313 18 S C -0.629 174.015 174.600 0.073 0.000 1.230 18 S CA 0.132 58.356 58.200 0.041 0.000 0.977 18 S CB 0.995 64.225 63.200 0.050 0.000 1.340 18 S HN 0.297 nan 8.310 nan 0.000 0.608 19 S N 0.210 115.970 115.700 0.100 0.000 2.998 19 S HA 0.193 4.664 4.470 0.002 0.000 0.256 19 S C -0.445 174.259 174.600 0.173 0.000 0.970 19 S CA 0.062 58.372 58.200 0.182 0.000 1.238 19 S CB -0.301 62.952 63.200 0.089 0.000 1.170 19 S HN 0.727 nan 8.310 nan 0.000 0.663 20 D N 1.141 121.606 120.400 0.108 0.000 2.982 20 D HA 0.052 4.694 4.640 0.002 0.000 0.238 20 D C 0.085 176.411 176.300 0.043 0.000 1.168 20 D CA -0.441 53.597 54.000 0.063 0.000 0.947 20 D CB -0.520 40.307 40.800 0.045 0.000 1.147 20 D HN 0.269 nan 8.370 nan 0.000 0.450 21 c N 1.523 120.138 118.600 0.026 0.000 3.727 21 c HA 0.088 4.659 4.570 0.002 0.000 0.567 21 c C 1.774 175.773 174.090 -0.151 0.000 1.054 21 c CA 0.098 56.355 56.329 -0.119 0.000 1.087 21 c CB -2.213 40.081 42.510 -0.360 0.000 1.365 21 c HN 0.570 nan 8.230 nan 0.000 0.635 22 S N 0.652 116.347 115.700 -0.008 0.000 2.520 22 S HA 0.100 4.571 4.470 0.002 0.000 0.219 22 S C 0.840 175.544 174.600 0.175 0.000 1.028 22 S CA 0.476 58.705 58.200 0.048 0.000 0.921 22 S CB 0.131 63.349 63.200 0.031 0.000 0.844 22 S HN 0.836 nan 8.310 nan 0.000 0.495 23 T N 1.238 115.886 114.554 0.157 0.000 2.767 23 T HA 0.796 5.147 4.350 0.002 0.000 0.288 23 T C -0.345 174.407 174.700 0.087 0.000 0.963 23 T CA -0.510 61.656 62.100 0.109 0.000 1.019 23 T CB 1.443 70.337 68.868 0.044 0.000 0.923 23 T HN 0.298 nan 8.240 nan 0.000 0.468 24 A N 4.593 127.356 122.820 -0.094 0.000 2.304 24 A HA 0.772 5.093 4.320 0.002 0.000 0.323 24 A C -0.309 177.143 177.584 -0.220 0.000 1.195 24 A CA -0.964 50.853 52.037 -0.365 0.000 0.826 24 A CB 0.630 19.196 19.000 -0.723 0.000 1.184 24 A HN 0.934 nan 8.150 nan 0.000 0.496 25 L N 1.724 122.828 121.223 -0.198 0.000 2.319 25 L HA 0.546 4.888 4.340 0.002 0.000 0.267 25 L C 0.484 177.257 176.870 -0.162 0.000 1.011 25 L CA -0.935 53.819 54.840 -0.143 0.000 0.818 25 L CB 1.632 43.639 42.059 -0.088 0.000 1.316 25 L HN 0.750 nan 8.230 nan 0.000 0.432 26 R N 0.297 120.688 120.500 -0.182 0.000 2.489 26 R HA 0.153 4.494 4.340 0.002 0.000 0.287 26 R C -0.727 175.461 176.300 -0.186 0.000 1.053 26 R CA -0.144 55.789 56.100 -0.279 0.000 1.036 26 R CB 0.692 30.659 30.300 -0.555 0.000 0.966 26 R HN 0.486 nan 8.270 nan 0.000 0.432 27 c N 5.396 123.895 118.600 -0.168 0.000 2.291 27 c HA 0.344 4.915 4.570 0.002 0.000 0.322 27 c C 0.822 174.865 174.090 -0.078 0.000 1.205 27 c CA -0.716 55.578 56.329 -0.059 0.000 1.495 27 c CB -0.742 41.752 42.510 -0.027 0.000 2.127 27 c HN 0.889 nan 8.230 nan 0.000 0.452 28 Y N 2.479 122.821 120.300 0.070 0.000 2.170 28 Y HA 0.243 4.794 4.550 0.002 0.000 0.280 28 Y C 1.788 177.729 175.900 0.068 0.000 1.097 28 Y CA 1.164 59.321 58.100 0.095 0.000 1.087 28 Y CB -0.040 38.457 38.460 0.061 0.000 1.016 28 Y HN 0.376 nan 8.280 nan 0.000 0.485 29 R N 1.934 122.571 120.500 0.228 0.000 2.230 29 R HA 0.441 4.782 4.340 0.002 0.000 0.337 29 R C -0.375 175.982 176.300 0.095 0.000 1.063 29 R CA 0.434 56.613 56.100 0.132 0.000 0.935 29 R CB -0.255 30.107 30.300 0.104 0.000 1.121 29 R HN 0.625 nan 8.270 nan 0.000 0.486 30 G N 1.223 110.067 108.800 0.073 0.000 2.315 30 G HA2 -0.047 3.914 3.960 0.002 0.000 0.296 30 G HA3 -0.047 3.914 3.960 0.002 0.000 0.296 30 G C -1.399 173.533 174.900 0.053 0.000 1.289 30 G CA -0.165 44.972 45.100 0.062 0.000 0.996 30 G HN 0.708 nan 8.290 nan 0.000 0.487 31 S N -2.048 113.692 115.700 0.067 0.000 2.704 31 S HA 0.777 5.249 4.470 0.002 0.000 0.296 31 S C 0.012 174.672 174.600 0.101 0.000 1.138 31 S CA -0.181 58.057 58.200 0.064 0.000 0.875 31 S CB 1.412 64.649 63.200 0.060 0.000 1.151 31 S HN 1.500 nan 8.310 nan 0.000 0.500 32 c N 1.766 120.412 118.600 0.075 0.000 2.459 32 c HA 0.852 5.423 4.570 0.002 0.000 0.374 32 c C -0.348 173.843 174.090 0.168 0.000 1.241 32 c CA -0.493 55.877 56.329 0.067 0.000 2.352 32 c CB -0.959 41.551 42.510 0.000 0.000 2.490 32 c HN 0.921 nan 8.230 nan 0.000 0.583 33 Y N -1.380 118.926 120.300 0.009 0.000 2.638 33 Y HA 0.714 5.263 4.550 -0.001 0.000 0.335 33 Y C -0.750 175.141 175.900 -0.015 0.000 1.155 33 Y CA -0.817 57.293 58.100 0.017 0.000 1.046 33 Y CB 1.012 39.487 38.460 0.025 0.000 1.303 33 Y HN 0.486 nan 8.280 nan 0.000 0.460 34 T N 3.942 118.561 114.554 0.109 0.000 2.879 34 T HA 0.477 4.828 4.350 0.002 0.000 0.290 34 T C -1.532 173.175 174.700 0.010 0.000 0.993 34 T CA -0.529 61.486 62.100 -0.141 0.000 0.975 34 T CB 1.374 70.044 68.868 -0.331 0.000 0.981 34 T HN 0.856 nan 8.240 nan 0.000 0.439 35 L N 4.225 125.462 121.223 0.023 0.000 2.296 35 L HA 0.657 4.998 4.340 0.002 0.000 0.286 35 L C -1.507 175.338 176.870 -0.041 0.000 1.023 35 L CA -0.712 54.204 54.840 0.126 0.000 0.812 35 L CB 0.506 42.709 42.059 0.240 0.000 1.223 35 L HN 0.617 nan 8.230 nan 0.000 0.421 36 Y N 4.085 124.481 120.300 0.161 0.000 2.420 36 Y HA 0.653 5.202 4.550 -0.001 0.000 0.334 36 Y C -0.073 175.873 175.900 0.078 0.000 1.094 36 Y CA -0.796 57.381 58.100 0.128 0.000 1.126 36 Y CB 1.554 40.081 38.460 0.112 0.000 1.217 36 Y HN 0.458 nan 8.280 nan 0.000 0.462 37 R N 2.506 123.123 120.500 0.194 0.000 2.744 37 R HA 0.449 4.790 4.340 0.002 0.000 0.279 37 R C -2.935 173.412 176.300 0.078 0.000 0.977 37 R CA -2.236 53.927 56.100 0.105 0.000 0.906 37 R CB 2.023 32.354 30.300 0.052 0.000 1.197 37 R HN 0.371 nan 8.270 nan 0.000 0.463 38 P HA -0.026 nan 4.420 nan 0.000 0.271 38 P C -0.971 176.335 177.300 0.011 0.000 1.216 38 P CA -0.085 63.034 63.100 0.031 0.000 0.771 38 P CB 0.663 32.376 31.700 0.022 0.000 0.864 39 D N 1.672 122.073 120.400 0.003 0.000 2.440 39 D HA -0.038 4.603 4.640 0.002 0.000 0.269 39 D C 1.243 177.537 176.300 -0.011 0.000 1.249 39 D CA -0.404 53.587 54.000 -0.015 0.000 1.055 39 D CB 0.010 40.797 40.800 -0.021 0.000 1.104 39 D HN 0.513 nan 8.370 nan 0.000 0.561 40 E N -0.908 119.282 120.200 -0.016 0.000 2.331 40 E HA -0.219 4.132 4.350 0.002 0.000 0.199 40 E C 0.429 177.024 176.600 -0.008 0.000 1.008 40 E CA 0.843 57.236 56.400 -0.012 0.000 0.843 40 E CB -0.407 29.285 29.700 -0.014 0.000 0.761 40 E HN 0.247 nan 8.360 nan 0.000 0.507 41 N N 0.141 118.837 118.700 -0.007 0.000 2.235 41 N HA 0.042 4.784 4.740 0.002 0.000 0.209 41 N C -0.425 175.084 175.510 -0.002 0.000 1.122 41 N CA 0.268 53.315 53.050 -0.004 0.000 0.845 41 N CB 0.348 38.832 38.487 -0.004 0.000 1.004 41 N HN 0.223 nan 8.380 nan 0.000 0.499 42 C N 1.539 120.839 119.300 -0.000 0.000 4.497 42 C HA -0.168 4.293 4.460 0.002 0.000 0.292 42 C C -0.308 174.684 174.990 0.004 0.000 1.366 42 C CA 0.165 59.185 59.018 0.003 0.000 1.987 42 C CB -2.323 25.418 27.740 0.002 0.000 1.241 42 C HN 0.370 nan 8.230 nan 0.000 0.788 43 E N 0.191 120.395 120.200 0.005 0.000 2.171 43 E HA 0.522 4.873 4.350 0.002 0.000 0.271 43 E C -0.116 176.497 176.600 0.022 0.000 0.916 43 E CA -0.699 55.706 56.400 0.007 0.000 0.774 43 E CB 1.137 30.840 29.700 0.005 0.000 1.128 43 E HN 0.520 nan 8.360 nan 0.000 0.403 44 L N 3.479 124.716 121.223 0.023 0.000 2.455 44 L HA 0.123 4.464 4.340 0.002 0.000 0.272 44 L C 0.262 177.214 176.870 0.138 0.000 1.174 44 L CA 0.392 55.275 54.840 0.070 0.000 0.869 44 L CB 0.001 42.059 42.059 -0.003 0.000 1.130 44 L HN 0.246 nan 8.230 nan 0.000 0.474 45 K N 4.172 124.690 120.400 0.196 0.000 2.468 45 K HA 0.262 4.583 4.320 0.002 0.000 0.252 45 K C -0.740 175.984 176.600 0.206 0.000 0.932 45 K CA -0.576 55.814 56.287 0.172 0.000 0.794 45 K CB 2.240 34.727 32.500 -0.021 0.000 1.241 45 K HN 0.572 nan 8.250 nan 0.000 0.428 46 W N 1.575 122.932 121.300 0.095 0.000 2.209 46 W HA 0.249 4.912 4.660 0.004 0.000 0.344 46 W C -0.401 176.055 176.519 -0.106 0.000 1.285 46 W CA -0.006 57.224 57.345 -0.193 0.000 1.267 46 W CB 0.108 29.395 29.460 -0.289 0.000 1.167 46 W HN 0.620 nan 8.180 nan 0.000 0.574 47 A N 3.349 126.237 122.820 0.112 0.000 1.975 47 A HA 0.422 4.743 4.320 0.002 0.000 0.197 47 A C -0.021 177.698 177.584 0.226 0.000 1.537 47 A CA 0.386 52.425 52.037 0.004 0.000 0.972 47 A CB 0.129 19.136 19.000 0.013 0.000 1.019 47 A HN 0.394 nan 8.150 nan 0.000 0.488 48 V N 0.949 121.021 119.914 0.264 0.000 2.760 48 V HA 0.426 4.547 4.120 0.002 0.000 0.309 48 V C -1.126 174.951 176.094 -0.029 0.000 1.077 48 V CA -0.792 61.621 62.300 0.188 0.000 0.910 48 V CB 1.952 33.875 31.823 0.168 0.000 1.008 48 V HN 0.369 nan 8.190 nan 0.000 0.424 49 K N 2.133 122.415 120.400 -0.196 0.000 2.378 49 K HA 0.857 5.178 4.320 0.002 0.000 0.252 49 K C -0.035 176.249 176.600 -0.527 0.000 0.931 49 K CA -0.497 55.510 56.287 -0.466 0.000 0.794 49 K CB 2.642 34.886 32.500 -0.427 0.000 1.181 49 K HN 0.984 nan 8.250 nan 0.000 0.425 50 G N 0.288 108.566 108.800 -0.871 0.000 2.570 50 G HA2 0.380 4.341 3.960 0.002 0.000 0.310 50 G HA3 0.380 4.341 3.960 0.002 0.000 0.310 50 G C -1.768 172.967 174.900 -0.274 0.000 1.266 50 G CA -0.465 44.338 45.100 -0.494 0.000 0.825 50 G HN 0.644 nan 8.290 nan 0.000 0.483 51 c N 0.169 118.792 118.600 0.038 0.000 2.455 51 c HA 0.962 5.534 4.570 0.002 0.000 0.320 51 c C 0.181 174.427 174.090 0.260 0.000 1.226 51 c CA 0.523 56.936 56.329 0.139 0.000 1.569 51 c CB 0.144 42.689 42.510 0.059 0.000 2.200 51 c HN 1.677 nan 8.230 nan 0.000 0.491 52 A N 3.994 126.951 122.820 0.229 0.000 2.520 52 A HA 0.542 4.863 4.320 0.002 0.000 0.298 52 A C 0.294 177.924 177.584 0.076 0.000 1.051 52 A CA -0.227 51.891 52.037 0.134 0.000 0.690 52 A CB 1.088 20.108 19.000 0.033 0.000 1.281 52 A HN 0.975 nan 8.150 nan 0.000 0.402 53 E N 0.918 121.149 120.200 0.051 0.000 2.110 53 E HA -0.067 4.285 4.350 0.002 0.000 0.193 53 E C 0.146 176.761 176.600 0.025 0.000 0.988 53 E CA 1.748 58.173 56.400 0.041 0.000 0.804 53 E CB 0.160 29.880 29.700 0.034 0.000 0.745 53 E HN 0.672 nan 8.360 nan 0.000 0.458 54 T N -0.409 114.148 114.554 0.004 0.000 2.876 54 T HA 0.197 4.548 4.350 0.002 0.000 0.289 54 T C -1.063 173.613 174.700 -0.040 0.000 1.014 54 T CA -0.740 61.354 62.100 -0.010 0.000 0.986 54 T CB 1.614 70.473 68.868 -0.016 0.000 1.021 54 T HN 0.172 nan 8.240 nan 0.000 0.458 55 c N 5.196 123.777 118.600 -0.032 0.000 2.592 55 c HA 0.264 4.836 4.570 0.002 0.000 0.408 55 c C -1.891 172.128 174.090 -0.118 0.000 1.436 55 c CA -1.206 55.088 56.329 -0.058 0.000 1.595 55 c CB -1.005 41.499 42.510 -0.009 0.000 2.487 55 c HN 0.595 nan 8.230 nan 0.000 0.610 56 P HA 0.181 nan 4.420 nan 0.000 0.269 56 P C -0.448 176.778 177.300 -0.122 0.000 1.215 56 P CA 0.287 63.241 63.100 -0.243 0.000 0.780 56 P CB 0.372 31.788 31.700 -0.474 0.000 0.898 57 T N 1.528 116.036 114.554 -0.077 0.000 2.795 57 T HA 0.557 4.909 4.350 0.002 0.000 0.282 57 T C 0.007 174.698 174.700 -0.016 0.000 0.980 57 T CA -0.295 61.786 62.100 -0.032 0.000 1.012 57 T CB 0.784 69.639 68.868 -0.022 0.000 0.936 57 T HN 0.416 nan 8.240 nan 0.000 0.457 58 A N 2.847 125.673 122.820 0.011 0.000 2.316 58 A HA 0.753 5.074 4.320 0.002 0.000 0.284 58 A C 0.910 178.510 177.584 0.026 0.000 1.115 58 A CA -0.490 51.566 52.037 0.032 0.000 0.812 58 A CB 0.267 19.305 19.000 0.064 0.000 1.064 58 A HN 0.924 nan 8.150 nan 0.000 0.489 59 G N 0.479 109.296 108.800 0.029 0.000 2.621 59 G HA2 0.455 4.416 3.960 0.002 0.000 0.271 59 G HA3 0.455 4.416 3.960 0.002 0.000 0.271 59 G C -1.102 173.814 174.900 0.026 0.000 1.236 59 G CA -0.631 44.482 45.100 0.023 0.000 0.958 59 G HN 0.534 nan 8.290 nan 0.000 0.512 60 P HA -0.037 nan 4.420 nan 0.000 0.226 60 P C 0.478 177.792 177.300 0.023 0.000 1.153 60 P CA 0.731 63.843 63.100 0.020 0.000 0.777 60 P CB 0.385 32.093 31.700 0.014 0.000 0.794 61 N N 0.193 118.909 118.700 0.027 0.000 2.275 61 N HA 0.151 4.893 4.740 0.002 0.000 0.236 61 N C 0.084 175.622 175.510 0.046 0.000 1.154 61 N CA 0.165 53.233 53.050 0.030 0.000 0.866 61 N CB 1.085 39.586 38.487 0.024 0.000 1.093 61 N HN 0.391 nan 8.380 nan 0.000 0.515 62 E N 0.115 120.350 120.200 0.058 0.000 2.458 62 E HA 0.466 4.818 4.350 0.002 0.000 0.278 62 E C -0.885 175.777 176.600 0.105 0.000 1.004 62 E CA -0.764 55.691 56.400 0.092 0.000 0.823 62 E CB 2.736 32.489 29.700 0.089 0.000 1.396 62 E HN -0.058 nan 8.360 nan 0.000 0.463 63 R N 0.633 121.237 120.500 0.173 0.000 2.626 63 R HA 0.570 4.911 4.340 0.002 0.000 0.274 63 R C -2.014 174.477 176.300 0.320 0.000 1.031 63 R CA -0.504 55.703 56.100 0.179 0.000 0.898 63 R CB 1.841 32.198 30.300 0.096 0.000 1.222 63 R HN 0.290 nan 8.270 nan 0.000 0.455 64 V N 3.310 123.368 119.914 0.241 0.000 2.604 64 V HA 0.510 4.631 4.120 0.002 0.000 0.305 64 V C -0.921 175.331 176.094 0.263 0.000 1.043 64 V CA -0.772 61.692 62.300 0.274 0.000 0.888 64 V CB 1.922 33.828 31.823 0.138 0.000 0.995 64 V HN 0.643 nan 8.190 nan 0.000 0.429 65 K N 3.092 123.699 120.400 0.344 0.000 2.426 65 K HA 0.679 5.000 4.320 0.002 0.000 0.254 65 K C -1.311 175.424 176.600 0.225 0.000 0.936 65 K CA -0.128 56.316 56.287 0.263 0.000 0.801 65 K CB 1.319 34.014 32.500 0.325 0.000 1.139 65 K HN 0.738 nan 8.250 nan 0.000 0.424 66 c N 3.270 121.965 118.600 0.158 0.000 2.493 66 c HA 0.840 5.411 4.570 0.002 0.000 0.326 66 c C -0.586 173.565 174.090 0.101 0.000 1.200 66 c CA -0.650 55.766 56.329 0.145 0.000 1.739 66 c CB 0.046 42.623 42.510 0.112 0.000 2.300 66 c HN 0.961 nan 8.230 nan 0.000 0.500 67 c N 1.615 120.267 118.600 0.088 0.000 3.284 67 c HA 0.617 5.188 4.570 0.002 0.000 0.338 67 c C 0.317 174.431 174.090 0.040 0.000 1.237 67 c CA -0.837 55.526 56.329 0.057 0.000 1.276 67 c CB 1.166 43.711 42.510 0.057 0.000 1.601 67 c HN 1.021 nan 8.230 nan 0.000 0.494 68 R N 1.026 121.539 120.500 0.021 0.000 2.282 68 R HA 0.189 4.531 4.340 0.002 0.000 0.195 68 R C 0.939 177.229 176.300 -0.016 0.000 0.909 68 R CA 0.610 56.713 56.100 0.004 0.000 1.039 68 R CB 0.304 30.604 30.300 0.001 0.000 1.015 68 R HN 0.907 nan 8.270 nan 0.000 0.513 69 S N 2.045 117.738 115.700 -0.012 0.000 2.562 69 S HA 0.210 4.681 4.470 0.002 0.000 0.281 69 S C -2.460 172.118 174.600 -0.037 0.000 1.333 69 S CA -1.448 56.738 58.200 -0.025 0.000 1.052 69 S CB 0.762 63.954 63.200 -0.013 0.000 0.884 69 S HN -0.143 nan 8.310 nan 0.000 0.506 70 P HA 0.089 nan 4.420 nan 0.000 0.262 70 P C 0.125 177.373 177.300 -0.087 0.000 1.182 70 P CA 0.252 63.303 63.100 -0.081 0.000 0.761 70 P CB 0.072 31.728 31.700 -0.074 0.000 0.795 71 R N 0.614 121.010 120.500 -0.173 0.000 3.770 71 R HA -0.232 4.109 4.340 0.002 0.000 0.305 71 R C 1.069 177.418 176.300 0.081 0.000 1.184 71 R CA 0.812 56.794 56.100 -0.196 0.000 0.823 71 R CB -2.683 27.530 30.300 -0.145 0.000 1.285 71 R HN 0.718 nan 8.270 nan 0.000 0.499 72 c N -0.140 118.482 118.600 0.037 0.000 2.481 72 c HA 0.044 4.615 4.570 0.002 0.000 0.275 72 c C 1.328 175.478 174.090 0.100 0.000 1.419 72 c CA 0.272 56.643 56.329 0.070 0.000 1.773 72 c CB -0.638 41.894 42.510 0.036 0.000 1.862 72 c HN 0.528 nan 8.230 nan 0.000 0.530 73 N N 1.864 120.643 118.700 0.132 0.000 3.324 73 N HA 0.099 4.841 4.740 0.002 0.000 0.302 73 N C -0.570 174.985 175.510 0.074 0.000 1.360 73 N CA -0.104 52.996 53.050 0.082 0.000 1.190 73 N CB -0.489 38.001 38.487 0.005 0.000 1.462 73 N HN 0.720 nan 8.380 nan 0.000 0.532 74 D N -1.363 119.040 120.400 0.005 0.000 2.895 74 D HA 0.105 4.747 4.640 0.002 0.000 0.258 74 D C -0.156 175.965 176.300 -0.298 0.000 1.311 74 D CA -0.467 53.342 54.000 -0.318 0.000 0.843 74 D CB 0.083 40.764 40.800 -0.198 0.000 1.055 74 D HN 0.132 nan 8.370 nan 0.000 0.486 75 D N 0.000 120.248 120.400 -0.253 0.000 6.856 75 D HA 0.000 4.641 4.640 0.002 0.000 0.175 75 D CA 0.000 53.936 54.000 -0.106 0.000 0.868 75 D CB 0.000 40.834 40.800 0.057 0.000 0.688 75 D HN 0.000 nan 8.370 nan 0.000 0.683