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 2h5f_1_B DATA FIRST_RESID 4 DATA SEQUENCE GLPHGFcIQc NRKTWSNcSI GHRcLPYHMT cYTLYKPDEN GEMKWAVKGc DATA SEQUENCE ARMcPTAKSG ERVKccTGAS cNSD 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.000 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 4 G C 0.000 174.900 174.900 -0.000 0.000 0.000 4 G CA 0.000 45.108 45.100 0.014 0.000 0.000 5 L N 4.300 125.529 121.223 0.009 0.000 2.319 5 L HA 0.507 4.847 4.340 0.000 0.000 0.280 5 L C -1.731 175.082 176.870 -0.095 0.000 1.099 5 L CA -1.996 52.808 54.840 -0.061 0.000 0.828 5 L CB 0.713 42.736 42.059 -0.060 0.000 1.150 5 L HN 0.175 nan 8.230 nan 0.000 0.442 6 P HA 0.172 nan 4.420 nan 0.000 0.271 6 P C -1.237 175.923 177.300 -0.233 0.000 1.216 6 P CA 0.184 63.130 63.100 -0.257 0.000 0.771 6 P CB 0.453 32.035 31.700 -0.197 0.000 0.864 7 H N -0.153 118.850 119.070 -0.113 0.000 3.046 7 H HA 0.538 5.094 4.556 0.000 0.000 0.361 7 H C -0.506 174.843 175.328 0.036 0.000 1.235 7 H CA -0.996 55.025 56.048 -0.046 0.000 1.146 7 H CB 0.841 30.572 29.762 -0.051 0.000 1.859 7 H HN 0.508 nan 8.280 nan 0.000 0.548 8 G N 0.093 109.000 108.800 0.179 0.000 2.588 8 G HA2 0.423 4.383 3.960 0.000 0.000 0.281 8 G HA3 0.423 4.383 3.960 0.000 0.000 0.281 8 G C -1.560 173.515 174.900 0.292 0.000 1.236 8 G CA -0.636 44.567 45.100 0.172 0.000 0.969 8 G HN 0.486 nan 8.290 nan 0.000 0.504 9 F N -0.039 119.959 119.950 0.080 0.000 2.745 9 F HA 0.526 5.053 4.527 -0.000 0.000 0.343 9 F C -0.547 175.274 175.800 0.036 0.000 1.196 9 F CA -0.847 57.196 58.000 0.071 0.000 1.021 9 F CB 0.974 39.998 39.000 0.041 0.000 1.297 9 F HN 0.548 nan 8.300 nan 0.000 0.486 10 c N 4.161 122.571 118.600 -0.316 0.000 3.171 10 c HA 0.649 5.219 4.570 0.000 0.000 0.308 10 c C -0.092 173.814 174.090 -0.307 0.000 1.334 10 c CA -1.046 55.148 56.329 -0.226 0.000 1.473 10 c CB 1.617 44.065 42.510 -0.102 0.000 1.866 10 c HN 0.577 nan 8.230 nan 0.000 0.465 11 I N 1.801 122.236 120.570 -0.225 0.000 2.618 11 I HA 0.229 4.399 4.170 0.000 0.000 0.284 11 I C 0.211 176.234 176.117 -0.156 0.000 1.146 11 I CA 0.255 61.448 61.300 -0.178 0.000 1.425 11 I CB -0.243 37.638 38.000 -0.198 0.000 1.383 11 I HN 0.794 nan 8.210 nan 0.000 0.562 12 Q N 4.673 124.429 119.800 -0.073 0.000 2.533 12 Q HA 0.574 4.914 4.340 0.000 0.000 0.251 12 Q C -0.882 175.098 176.000 -0.034 0.000 0.966 12 Q CA -0.386 55.373 55.803 -0.074 0.000 0.714 12 Q CB 1.901 30.598 28.738 -0.069 0.000 1.284 12 Q HN 1.054 nan 8.270 nan 0.000 0.478 13 c N -0.251 118.345 118.600 -0.006 0.000 3.312 13 c HA 0.566 5.136 4.570 0.000 0.000 0.332 13 c C -1.415 172.732 174.090 0.094 0.000 1.340 13 c CA -0.970 55.390 56.329 0.052 0.000 1.265 13 c CB 1.624 44.199 42.510 0.107 0.000 1.563 13 c HN 0.660 nan 8.230 nan 0.000 0.471 14 N N 0.843 119.589 118.700 0.076 0.000 2.473 14 N HA 0.358 5.098 4.740 0.000 0.000 0.291 14 N C 0.744 176.272 175.510 0.030 0.000 1.083 14 N CA -0.346 52.735 53.050 0.052 0.000 0.951 14 N CB 2.016 40.509 38.487 0.010 0.000 1.164 14 N HN 0.823 nan 8.380 nan 0.000 0.480 15 R N 1.512 121.935 120.500 -0.129 0.000 2.075 15 R HA -0.059 4.281 4.340 0.000 0.000 0.232 15 R C 0.752 176.947 176.300 -0.174 0.000 1.126 15 R CA 1.533 57.422 56.100 -0.352 0.000 0.963 15 R CB 0.198 29.919 30.300 -0.965 0.000 0.858 15 R HN 0.250 nan 8.270 nan 0.000 0.435 16 K N -0.262 120.062 120.400 -0.128 0.000 2.418 16 K HA 0.100 4.420 4.320 0.000 0.000 0.195 16 K C 0.366 176.991 176.600 0.042 0.000 1.035 16 K CA 0.496 56.754 56.287 -0.049 0.000 1.003 16 K CB 0.225 32.683 32.500 -0.071 0.000 0.793 16 K HN 0.127 nan 8.250 nan 0.000 0.494 17 T N -0.597 113.978 114.554 0.034 0.000 2.689 17 T HA -0.007 4.343 4.350 0.000 0.000 0.308 17 T C 0.344 175.206 174.700 0.269 0.000 1.021 17 T CA -0.167 61.960 62.100 0.046 0.000 0.973 17 T CB 0.332 69.209 68.868 0.015 0.000 1.113 17 T HN 0.215 nan 8.240 nan 0.000 0.522 18 W N 1.534 122.827 121.300 -0.011 0.000 3.290 18 W HA 0.245 4.905 4.660 0.000 0.000 0.287 18 W C 1.281 177.806 176.519 0.009 0.000 1.288 18 W CA -0.804 56.539 57.345 -0.002 0.000 1.725 18 W CB -1.410 28.048 29.460 -0.004 0.000 1.103 18 W HN 0.645 nan 8.180 nan 0.000 0.670 19 S N 0.226 116.051 115.700 0.209 0.000 2.572 19 S HA -0.045 4.425 4.470 0.000 0.000 0.267 19 S C 0.169 174.842 174.600 0.122 0.000 1.361 19 S CA -0.373 57.907 58.200 0.134 0.000 1.009 19 S CB 0.736 63.989 63.200 0.088 0.000 0.888 19 S HN 0.335 nan 8.310 nan 0.000 0.553 20 N N 0.162 118.925 118.700 0.105 0.000 2.420 20 N HA 0.228 4.968 4.740 0.000 0.000 0.249 20 N C -0.129 175.444 175.510 0.105 0.000 1.033 20 N CA -0.802 52.303 53.050 0.092 0.000 0.944 20 N CB 0.222 38.755 38.487 0.076 0.000 1.113 20 N HN 0.618 nan 8.380 nan 0.000 0.502 21 c N 1.882 120.553 118.600 0.117 0.000 2.613 21 c HA 0.106 4.676 4.570 0.000 0.000 0.273 21 c C 1.777 175.895 174.090 0.048 0.000 1.304 21 c CA -0.087 56.315 56.329 0.121 0.000 1.702 21 c CB -1.370 41.298 42.510 0.263 0.000 1.792 21 c HN 0.727 nan 8.230 nan 0.000 0.588 22 S N 0.618 116.341 115.700 0.040 0.000 2.535 22 S HA 0.100 4.570 4.470 0.000 0.000 0.214 22 S C 0.674 175.268 174.600 -0.009 0.000 0.980 22 S CA 0.143 58.348 58.200 0.008 0.000 0.907 22 S CB -0.128 63.083 63.200 0.018 0.000 0.790 22 S HN 0.640 nan 8.310 nan 0.000 0.510 23 I N -0.397 120.168 120.570 -0.008 0.000 2.412 23 I HA 0.920 5.090 4.170 0.000 0.000 0.296 23 I C 0.468 176.481 176.117 -0.173 0.000 0.987 23 I CA -1.313 59.947 61.300 -0.066 0.000 1.180 23 I CB 0.301 38.258 38.000 -0.071 0.000 1.340 23 I HN 0.130 nan 8.210 nan 0.000 0.455 24 G N 3.205 111.855 108.800 -0.250 0.000 2.537 24 G HA2 0.595 4.555 3.960 0.000 0.000 0.273 24 G HA3 0.595 4.555 3.960 0.000 0.000 0.273 24 G C -0.491 173.746 174.900 -1.106 0.000 1.189 24 G CA -0.277 44.445 45.100 -0.631 0.000 0.881 24 G HN 0.980 nan 8.290 nan 0.000 0.535 25 H N -0.263 118.188 119.070 -1.031 0.000 2.980 25 H HA 0.301 4.857 4.556 0.000 0.000 0.367 25 H C -0.189 174.819 175.328 -0.535 0.000 1.206 25 H CA -0.741 54.971 56.048 -0.560 0.000 1.126 25 H CB 1.855 31.477 29.762 -0.232 0.000 1.838 25 H HN 0.431 nan 8.280 nan 0.000 0.552 26 R N 0.562 121.104 120.500 0.071 0.000 2.679 26 R HA 0.145 4.485 4.340 0.000 0.000 0.268 26 R C -0.152 176.174 176.300 0.045 0.000 1.044 26 R CA 0.063 56.270 56.100 0.178 0.000 1.105 26 R CB 0.316 30.659 30.300 0.072 0.000 0.989 26 R HN 0.386 nan 8.270 nan 0.000 0.447 27 c N 2.197 120.864 118.600 0.111 0.000 2.345 27 c HA 0.311 4.881 4.570 0.000 0.000 0.369 27 c C 0.325 174.389 174.090 -0.045 0.000 1.273 27 c CA -0.862 55.502 56.329 0.057 0.000 2.310 27 c CB 0.270 42.872 42.510 0.155 0.000 2.219 27 c HN 0.534 nan 8.230 nan 0.000 0.587 28 L N 2.418 123.546 121.223 -0.159 0.000 2.483 28 L HA 0.244 4.584 4.340 0.000 0.000 0.275 28 L C -1.996 174.761 176.870 -0.189 0.000 1.220 28 L CA -1.465 53.196 54.840 -0.298 0.000 0.833 28 L CB -0.556 41.097 42.059 -0.677 0.000 1.102 28 L HN 0.431 nan 8.230 nan 0.000 0.490 29 P HA -0.015 nan 4.420 nan 0.000 0.264 29 P C -0.704 176.603 177.300 0.012 0.000 1.183 29 P CA 0.479 63.497 63.100 -0.137 0.000 0.763 29 P CB 0.038 31.672 31.700 -0.110 0.000 0.807 30 Y N -0.304 120.100 120.300 0.174 0.000 4.916 30 Y HA -0.257 4.293 4.550 0.000 0.000 0.247 30 Y C 0.515 176.593 175.900 0.296 0.000 0.962 30 Y CA 0.873 59.091 58.100 0.197 0.000 1.933 30 Y CB -3.097 35.461 38.460 0.164 0.000 1.451 30 Y HN 0.542 nan 8.280 nan 0.000 0.539 31 H N 0.783 119.940 119.070 0.147 0.000 3.014 31 H HA 0.330 4.886 4.556 -0.000 0.000 0.266 31 H C 1.137 176.530 175.328 0.109 0.000 1.455 31 H CA -0.344 55.781 56.048 0.128 0.000 1.402 31 H CB 0.186 30.017 29.762 0.115 0.000 1.626 31 H HN 0.195 nan 8.280 nan 0.000 0.520 32 M N 0.345 120.056 119.600 0.184 0.000 2.441 32 M HA 0.098 4.578 4.480 0.000 0.000 0.244 32 M C 0.280 176.644 176.300 0.106 0.000 1.122 32 M CA 0.237 55.613 55.300 0.126 0.000 1.041 32 M CB -0.416 32.242 32.600 0.096 0.000 1.438 32 M HN 0.182 nan 8.290 nan 0.000 0.484 33 T N 1.402 116.020 114.554 0.106 0.000 2.767 33 T HA 0.389 4.739 4.350 0.000 0.000 0.284 33 T C -0.005 174.775 174.700 0.134 0.000 0.973 33 T CA -0.448 61.711 62.100 0.098 0.000 0.996 33 T CB 1.622 70.534 68.868 0.075 0.000 0.927 33 T HN 0.214 nan 8.240 nan 0.000 0.456 34 c N 3.701 122.365 118.600 0.106 0.000 2.459 34 c HA 0.788 5.358 4.570 0.000 0.000 0.374 34 c C -0.167 174.010 174.090 0.145 0.000 1.241 34 c CA -0.999 55.378 56.329 0.080 0.000 2.352 34 c CB -0.918 41.590 42.510 -0.003 0.000 2.490 34 c HN 0.979 nan 8.230 nan 0.000 0.583 35 Y N -0.737 119.556 120.300 -0.011 0.000 2.625 35 Y HA 0.749 5.299 4.550 0.000 0.000 0.338 35 Y C -0.478 175.396 175.900 -0.043 0.000 1.123 35 Y CA -0.892 57.204 58.100 -0.007 0.000 1.046 35 Y CB 1.198 39.664 38.460 0.011 0.000 1.299 35 Y HN 0.663 nan 8.280 nan 0.000 0.464 36 T N 1.509 116.072 114.554 0.016 0.000 2.879 36 T HA 0.575 4.925 4.350 0.000 0.000 0.290 36 T C -1.733 172.998 174.700 0.051 0.000 0.993 36 T CA -0.618 61.386 62.100 -0.160 0.000 0.975 36 T CB 1.289 69.939 68.868 -0.362 0.000 0.981 36 T HN 0.955 nan 8.240 nan 0.000 0.439 37 L N 4.467 125.747 121.223 0.096 0.000 2.289 37 L HA 0.666 5.006 4.340 0.000 0.000 0.285 37 L C -1.599 175.275 176.870 0.007 0.000 1.049 37 L CA -0.569 54.375 54.840 0.175 0.000 0.804 37 L CB 0.391 42.609 42.059 0.264 0.000 1.195 37 L HN 0.738 nan 8.230 nan 0.000 0.428 38 Y N 4.041 124.448 120.300 0.178 0.000 2.409 38 Y HA 0.625 5.175 4.550 -0.000 0.000 0.339 38 Y C -0.137 175.819 175.900 0.094 0.000 1.033 38 Y CA -0.638 57.553 58.100 0.151 0.000 1.094 38 Y CB 1.617 40.158 38.460 0.135 0.000 1.210 38 Y HN 0.440 nan 8.280 nan 0.000 0.456 39 K N 4.071 124.599 120.400 0.213 0.000 2.422 39 K HA 0.404 4.724 4.320 0.000 0.000 0.251 39 K C -2.946 173.712 176.600 0.096 0.000 0.933 39 K CA -2.250 54.110 56.287 0.121 0.000 0.798 39 K CB 2.229 34.769 32.500 0.067 0.000 1.238 39 K HN 0.303 nan 8.250 nan 0.000 0.428 40 P HA -0.076 nan 4.420 nan 0.000 0.268 40 P C -0.972 176.347 177.300 0.032 0.000 1.204 40 P CA 0.097 63.227 63.100 0.050 0.000 0.768 40 P CB 0.611 32.333 31.700 0.036 0.000 0.842 41 D N 1.225 121.642 120.400 0.027 0.000 2.496 41 D HA 0.006 4.646 4.640 0.000 0.000 0.283 41 D C 1.239 177.544 176.300 0.008 0.000 1.214 41 D CA -0.376 53.631 54.000 0.011 0.000 1.089 41 D CB -0.257 40.549 40.800 0.010 0.000 1.141 41 D HN 0.466 nan 8.370 nan 0.000 0.580 42 E N -0.686 119.516 120.200 0.003 0.000 2.209 42 E HA -0.248 4.102 4.350 0.000 0.000 0.196 42 E C 0.472 177.075 176.600 0.005 0.000 0.993 42 E CA 1.214 57.616 56.400 0.002 0.000 0.819 42 E CB -0.200 29.500 29.700 0.000 0.000 0.745 42 E HN 0.439 nan 8.360 nan 0.000 0.477 43 N N -1.150 117.555 118.700 0.008 0.000 2.214 43 N HA 0.184 4.924 4.740 0.000 0.000 0.214 43 N C 0.514 176.031 175.510 0.011 0.000 1.132 43 N CA 0.489 53.545 53.050 0.009 0.000 0.856 43 N CB 1.441 39.933 38.487 0.010 0.000 1.020 43 N HN 0.272 nan 8.380 nan 0.000 0.509 44 G N 0.417 109.225 108.800 0.014 0.000 2.179 44 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 44 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 44 G C -0.138 174.776 174.900 0.022 0.000 0.977 44 G CA -0.104 45.005 45.100 0.016 0.000 0.641 44 G HN 0.395 nan 8.290 nan 0.000 0.533 45 E N 0.579 120.794 120.200 0.024 0.000 2.392 45 E HA 0.341 4.691 4.350 0.000 0.000 0.264 45 E C 0.672 177.303 176.600 0.051 0.000 1.024 45 E CA -0.229 56.190 56.400 0.030 0.000 0.903 45 E CB 0.352 30.070 29.700 0.031 0.000 0.963 45 E HN 0.118 nan 8.360 nan 0.000 0.432 46 M N 3.506 123.139 119.600 0.055 0.000 2.220 46 M HA 0.100 4.580 4.480 0.000 0.000 0.343 46 M C -0.083 176.340 176.300 0.205 0.000 1.470 46 M CA 0.356 55.720 55.300 0.106 0.000 1.161 46 M CB -0.362 32.254 32.600 0.026 0.000 1.737 46 M HN 0.360 nan 8.290 nan 0.000 0.464 47 K N 4.334 124.888 120.400 0.256 0.000 2.378 47 K HA 0.456 4.776 4.320 0.000 0.000 0.252 47 K C -0.493 176.262 176.600 0.258 0.000 0.931 47 K CA -0.840 55.611 56.287 0.273 0.000 0.794 47 K CB 1.921 34.467 32.500 0.075 0.000 1.181 47 K HN 0.681 nan 8.250 nan 0.000 0.425 48 W N 2.511 123.855 121.300 0.073 0.000 2.223 48 W HA 0.277 4.937 4.660 -0.000 0.000 0.334 48 W C -0.772 175.658 176.519 -0.148 0.000 1.334 48 W CA 0.167 57.310 57.345 -0.338 0.000 1.246 48 W CB 0.216 29.340 29.460 -0.559 0.000 1.184 48 W HN 0.760 nan 8.180 nan 0.000 0.563 49 A N 3.801 126.602 122.820 -0.032 0.000 2.141 49 A HA 0.432 4.752 4.320 0.000 0.000 0.201 49 A C -0.138 177.462 177.584 0.027 0.000 1.344 49 A CA 0.308 52.256 52.037 -0.148 0.000 0.971 49 A CB 0.232 19.194 19.000 -0.062 0.000 1.035 49 A HN 0.392 nan 8.150 nan 0.000 0.480 50 V N 0.537 120.577 119.914 0.209 0.000 2.888 50 V HA 0.436 4.556 4.120 0.000 0.000 0.309 50 V C -1.091 175.045 176.094 0.069 0.000 1.114 50 V CA -0.802 61.605 62.300 0.178 0.000 0.940 50 V CB 2.053 33.972 31.823 0.160 0.000 1.021 50 V HN 0.344 nan 8.190 nan 0.000 0.426 51 K N 1.713 122.066 120.400 -0.079 0.000 2.427 51 K HA 0.865 5.185 4.320 0.000 0.000 0.252 51 K C -0.081 176.213 176.600 -0.510 0.000 0.931 51 K CA -0.456 55.569 56.287 -0.436 0.000 0.793 51 K CB 2.652 34.939 32.500 -0.355 0.000 1.211 51 K HN 1.021 nan 8.250 nan 0.000 0.426 52 G N 0.591 108.846 108.800 -0.909 0.000 2.494 52 G HA2 0.476 4.436 3.960 0.000 0.000 0.308 52 G HA3 0.476 4.436 3.960 0.000 0.000 0.308 52 G C -1.255 173.546 174.900 -0.166 0.000 1.263 52 G CA -0.612 44.244 45.100 -0.408 0.000 0.840 52 G HN 0.686 nan 8.290 nan 0.000 0.479 53 c N -0.937 117.787 118.600 0.207 0.000 2.973 53 c HA 1.078 5.648 4.570 0.000 0.000 0.329 53 c C 0.385 174.682 174.090 0.345 0.000 1.327 53 c CA -0.148 56.357 56.329 0.294 0.000 1.632 53 c CB 0.891 43.535 42.510 0.225 0.000 2.098 53 c HN 1.946 nan 8.230 nan 0.000 0.469 54 A N 0.065 122.975 122.820 0.151 0.000 2.586 54 A HA 0.728 5.048 4.320 0.000 0.000 0.291 54 A C 0.369 177.742 177.584 -0.353 0.000 1.062 54 A CA -0.497 51.408 52.037 -0.220 0.000 0.666 54 A CB 0.733 19.635 19.000 -0.163 0.000 1.281 54 A HN 0.942 nan 8.150 nan 0.000 0.421 55 R N -0.383 119.711 120.500 -0.677 0.000 2.062 55 R HA 0.095 4.435 4.340 0.000 0.000 0.229 55 R C -0.170 176.061 176.300 -0.115 0.000 1.128 55 R CA 1.524 57.466 56.100 -0.264 0.000 0.960 55 R CB -0.161 30.024 30.300 -0.190 0.000 0.855 55 R HN 0.667 nan 8.270 nan 0.000 0.432 56 M N 0.138 119.655 119.600 -0.139 0.000 2.311 56 M HA 0.196 4.676 4.480 0.000 0.000 0.325 56 M C -0.729 175.513 176.300 -0.097 0.000 1.061 56 M CA -0.572 54.678 55.300 -0.083 0.000 0.957 56 M CB 1.807 34.364 32.600 -0.072 0.000 1.646 56 M HN 0.061 nan 8.290 nan 0.000 0.434 57 c N 5.722 124.285 118.600 -0.061 0.000 2.437 57 c HA 0.130 4.700 4.570 0.000 0.000 0.399 57 c C -1.822 172.197 174.090 -0.119 0.000 1.478 57 c CA -0.849 55.441 56.329 -0.066 0.000 1.538 57 c CB -0.769 41.730 42.510 -0.018 0.000 2.506 57 c HN 0.614 nan 8.230 nan 0.000 0.603 58 P HA 0.181 nan 4.420 nan 0.000 0.268 58 P C -0.441 176.783 177.300 -0.127 0.000 1.205 58 P CA 0.337 63.296 63.100 -0.235 0.000 0.771 58 P CB 0.397 31.813 31.700 -0.474 0.000 0.858 59 T N 2.184 116.685 114.554 -0.087 0.000 2.780 59 T HA 0.477 4.827 4.350 0.000 0.000 0.294 59 T C 0.311 174.993 174.700 -0.030 0.000 0.949 59 T CA -0.337 61.736 62.100 -0.044 0.000 1.074 59 T CB 0.618 69.466 68.868 -0.032 0.000 0.910 59 T HN 0.406 nan 8.240 nan 0.000 0.501 60 A N 4.210 127.028 122.820 -0.003 0.000 2.388 60 A HA 0.388 4.708 4.320 0.000 0.000 0.257 60 A C 0.627 178.221 177.584 0.016 0.000 1.095 60 A CA -0.561 51.487 52.037 0.019 0.000 0.791 60 A CB 0.252 19.281 19.000 0.050 0.000 1.029 60 A HN 0.803 nan 8.150 nan 0.000 0.489 61 K N 0.897 121.309 120.400 0.021 0.000 2.286 61 K HA 0.149 4.469 4.320 0.000 0.000 0.256 61 K C 0.704 177.318 176.600 0.022 0.000 0.999 61 K CA 0.055 56.353 56.287 0.017 0.000 0.908 61 K CB 0.385 32.897 32.500 0.020 0.000 0.981 61 K HN 0.696 nan 8.250 nan 0.000 0.500 62 S N -0.175 115.535 115.700 0.017 0.000 2.560 62 S HA 0.215 4.685 4.470 0.000 0.000 0.284 62 S C 1.118 175.732 174.600 0.023 0.000 1.327 62 S CA 0.949 59.159 58.200 0.017 0.000 1.055 62 S CB -0.013 63.194 63.200 0.012 0.000 0.868 62 S HN 0.794 nan 8.310 nan 0.000 0.506 63 G N 3.289 112.103 108.800 0.025 0.000 2.234 63 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 63 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 63 G C 0.037 174.965 174.900 0.047 0.000 0.987 63 G CA 0.496 45.614 45.100 0.030 0.000 0.625 63 G HN 0.690 nan 8.290 nan 0.000 0.532 64 E N -0.381 119.852 120.200 0.055 0.000 2.239 64 E HA 0.730 5.080 4.350 0.000 0.000 0.261 64 E C 0.162 176.821 176.600 0.099 0.000 1.016 64 E CA -0.903 55.549 56.400 0.087 0.000 0.882 64 E CB 1.307 31.055 29.700 0.080 0.000 1.190 64 E HN 0.286 nan 8.360 nan 0.000 0.415 65 R N 0.600 121.199 120.500 0.165 0.000 2.651 65 R HA 0.520 4.860 4.340 0.000 0.000 0.278 65 R C -2.027 174.448 176.300 0.291 0.000 1.010 65 R CA -0.608 55.596 56.100 0.173 0.000 0.896 65 R CB 2.045 32.410 30.300 0.110 0.000 1.211 65 R HN 0.320 nan 8.270 nan 0.000 0.456 66 V N 3.182 123.230 119.914 0.222 0.000 2.760 66 V HA 0.582 4.702 4.120 0.000 0.000 0.309 66 V C -1.600 174.632 176.094 0.230 0.000 1.077 66 V CA -0.654 61.803 62.300 0.260 0.000 0.910 66 V CB 2.138 34.046 31.823 0.141 0.000 1.008 66 V HN 0.784 nan 8.190 nan 0.000 0.424 67 K N 5.710 126.286 120.400 0.293 0.000 2.413 67 K HA 0.661 4.981 4.320 0.000 0.000 0.257 67 K C -1.311 175.400 176.600 0.184 0.000 0.946 67 K CA -0.439 55.976 56.287 0.212 0.000 0.823 67 K CB 1.751 34.410 32.500 0.265 0.000 1.109 67 K HN 0.761 nan 8.250 nan 0.000 0.427 68 c N 1.976 120.655 118.600 0.131 0.000 2.397 68 c HA 0.720 5.290 4.570 0.000 0.000 0.343 68 c C 0.334 174.473 174.090 0.081 0.000 1.188 68 c CA -0.706 55.696 56.329 0.122 0.000 1.992 68 c CB -0.014 42.553 42.510 0.095 0.000 2.358 68 c HN 1.058 nan 8.230 nan 0.000 0.518 69 c N 0.286 118.929 118.600 0.073 0.000 3.318 69 c HA 0.917 5.487 4.570 0.000 0.000 0.322 69 c C -0.697 173.422 174.090 0.049 0.000 1.398 69 c CA -0.382 55.977 56.329 0.049 0.000 1.339 69 c CB 1.045 43.576 42.510 0.035 0.000 1.668 69 c HN 0.772 nan 8.230 nan 0.000 0.462 70 T N 0.712 115.290 114.554 0.039 0.000 2.861 70 T HA 0.888 5.238 4.350 0.000 0.000 0.287 70 T C -0.094 174.627 174.700 0.035 0.000 1.003 70 T CA 0.542 62.666 62.100 0.041 0.000 0.977 70 T CB 1.325 70.214 68.868 0.036 0.000 0.996 70 T HN 2.310 nan 8.240 nan 0.000 0.448 71 G N 1.145 109.971 108.800 0.043 0.000 2.326 71 G HA2 0.475 4.435 3.960 0.000 0.000 0.478 71 G HA3 0.475 4.435 3.960 0.000 0.000 0.478 71 G C -0.496 174.444 174.900 0.067 0.000 1.551 71 G CA -0.543 44.581 45.100 0.040 0.000 0.946 71 G HN 0.995 nan 8.290 nan 0.000 0.671 72 A N 1.195 124.061 122.820 0.077 0.000 2.561 72 A HA 0.547 4.867 4.320 0.000 0.000 0.251 72 A C 1.674 179.360 177.584 0.170 0.000 1.062 72 A CA 1.573 53.703 52.037 0.154 0.000 0.761 72 A CB -0.458 18.578 19.000 0.061 0.000 0.986 72 A HN 2.342 nan 8.150 nan 0.000 0.510 73 S N 0.253 116.089 115.700 0.228 0.000 3.462 73 S HA -0.289 4.181 4.470 0.000 0.000 0.370 73 S C 1.321 175.933 174.600 0.020 0.000 1.028 73 S CA 1.033 59.288 58.200 0.091 0.000 1.119 73 S CB -2.366 60.917 63.200 0.139 0.000 0.906 73 S HN 1.855 nan 8.310 nan 0.000 0.471 74 c N 0.510 119.121 118.600 0.019 0.000 2.430 74 c HA 0.000 4.570 4.570 0.000 0.000 0.288 74 c C 1.611 175.674 174.090 -0.044 0.000 1.448 74 c CA 0.517 56.843 56.329 -0.005 0.000 1.784 74 c CB -2.010 40.506 42.510 0.011 0.000 1.776 74 c HN 0.904 nan 8.230 nan 0.000 0.547 75 N N 0.750 119.400 118.700 -0.083 0.000 2.327 75 N HA 0.123 4.863 4.740 0.000 0.000 0.231 75 N C 0.993 176.368 175.510 -0.225 0.000 1.130 75 N CA 0.114 53.069 53.050 -0.157 0.000 0.845 75 N CB 0.187 38.552 38.487 -0.204 0.000 1.073 75 N HN 0.351 nan 8.380 nan 0.000 0.496 76 S N 0.533 116.138 115.700 -0.158 0.000 2.361 76 S HA -0.039 4.431 4.470 0.000 0.000 0.214 76 S C 0.291 174.760 174.600 -0.220 0.000 1.034 76 S CA 0.953 59.052 58.200 -0.169 0.000 1.025 76 S CB -0.129 63.018 63.200 -0.088 0.000 0.996 76 S HN 0.549 nan 8.310 nan 0.000 0.422 77 D N 0.000 120.310 120.400 -0.150 0.000 0.000 77 D HA 0.000 4.640 4.640 0.000 0.000 0.000 77 D CA 0.000 53.916 54.000 -0.140 0.000 0.000 77 D CB 0.000 40.726 40.800 -0.123 0.000 0.000 77 D HN 0.000 nan 8.370 nan 0.000 0.000