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 3ccm_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.627 174.600 0.046 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 2 W N 3.782 125.078 121.300 -0.005 0.000 2.261 2 W HA 0.578 5.238 4.660 0.000 0.000 0.323 2 W C -0.743 175.769 176.519 -0.010 0.000 1.243 2 W CA -0.377 56.966 57.345 -0.005 0.000 1.210 2 W CB 0.088 29.546 29.460 -0.003 0.000 1.149 2 W HN 0.458 nan 8.180 nan 0.000 0.562 3 D N 1.810 122.358 120.400 0.246 0.000 2.253 3 D HA 0.157 4.797 4.640 0.000 0.000 0.249 3 D C 1.097 177.560 176.300 0.271 0.000 1.049 3 D CA -0.568 53.501 54.000 0.116 0.000 0.929 3 D CB 2.862 43.707 40.800 0.075 0.000 1.176 3 D HN 0.127 nan 8.370 nan 0.000 0.437 4 V N 1.108 121.100 119.914 0.130 0.000 2.273 4 V HA -0.074 4.046 4.120 0.000 0.000 0.242 4 V C 1.192 177.345 176.094 0.097 0.000 1.035 4 V CA 0.927 63.336 62.300 0.182 0.000 1.013 4 V CB -0.099 31.762 31.823 0.063 0.000 0.652 4 V HN 0.464 nan 8.190 nan 0.000 0.452 5 I N 0.694 121.272 120.570 0.013 0.000 2.337 5 I HA 0.141 4.311 4.170 0.000 0.000 0.291 5 I C 1.115 177.268 176.117 0.061 0.000 1.046 5 I CA 0.142 61.431 61.300 -0.018 0.000 1.324 5 I CB 0.995 38.925 38.000 -0.117 0.000 1.409 5 I HN 0.142 nan 8.210 nan 0.000 0.494 6 K N 4.376 124.818 120.400 0.071 0.000 2.078 6 K HA 0.069 4.389 4.320 0.000 0.000 0.203 6 K C -0.199 176.540 176.600 0.233 0.000 1.043 6 K CA 0.792 57.153 56.287 0.123 0.000 0.960 6 K CB 0.214 32.769 32.500 0.092 0.000 0.761 6 K HN 0.817 nan 8.250 nan 0.000 0.448 7 H N -3.361 115.831 119.070 0.203 0.000 2.951 7 H HA 0.282 4.838 4.556 0.000 0.000 0.292 7 H C -3.275 172.237 175.328 0.306 0.000 1.412 7 H CA -1.923 54.262 56.048 0.227 0.000 1.206 7 H CB 0.609 30.457 29.762 0.142 0.000 1.862 7 H HN -0.260 nan 8.280 nan 0.000 0.502 8 P HA 0.100 nan 4.420 nan 0.000 0.276 8 P C -0.744 176.673 177.300 0.195 0.000 1.230 8 P CA -0.056 63.130 63.100 0.144 0.000 0.776 8 P CB 0.356 32.081 31.700 0.042 0.000 0.888 9 H N 3.418 122.452 119.070 -0.060 0.000 2.761 9 H HA 0.274 4.830 4.556 0.000 0.000 0.284 9 H C -0.905 174.394 175.328 -0.049 0.000 1.105 9 H CA -0.382 55.667 56.048 0.001 0.000 1.352 9 H CB 0.538 30.273 29.762 -0.045 0.000 1.423 9 H HN 0.116 nan 8.280 nan 0.000 0.464 10 V N 6.854 126.635 119.914 -0.222 0.000 2.311 10 V HA 0.393 4.513 4.120 0.000 0.000 0.275 10 V C -0.463 175.486 176.094 -0.241 0.000 1.022 10 V CA 0.085 62.271 62.300 -0.191 0.000 0.830 10 V CB 0.962 32.716 31.823 -0.115 0.000 1.012 10 V HN 0.951 nan 8.190 nan 0.000 0.452 11 T N 1.333 115.769 114.554 -0.196 0.000 2.812 11 T HA 0.513 4.863 4.350 0.000 0.000 0.294 11 T C 0.658 175.310 174.700 -0.080 0.000 1.159 11 T CA -0.155 61.860 62.100 -0.141 0.000 1.008 11 T CB 1.697 70.484 68.868 -0.134 0.000 1.289 11 T HN 0.437 nan 8.240 nan 0.000 0.514 12 E N 0.558 120.726 120.200 -0.054 0.000 2.070 12 E HA -0.154 4.196 4.350 0.000 0.000 0.197 12 E C 1.950 178.528 176.600 -0.037 0.000 1.004 12 E CA 1.537 57.912 56.400 -0.042 0.000 0.805 12 E CB -0.131 29.556 29.700 -0.021 0.000 0.744 12 E HN 0.698 nan 8.360 nan 0.000 0.451 13 K N 0.442 120.836 120.400 -0.010 0.000 2.147 13 K HA -0.114 4.206 4.320 0.000 0.000 0.205 13 K C 2.086 178.677 176.600 -0.014 0.000 1.049 13 K CA 1.125 57.415 56.287 0.005 0.000 0.936 13 K CB -0.098 32.423 32.500 0.034 0.000 0.722 13 K HN 0.163 nan 8.250 nan 0.000 0.446 14 A N 0.841 123.651 122.820 -0.016 0.000 1.898 14 A HA -0.127 4.193 4.320 0.000 0.000 0.216 14 A C 2.037 179.559 177.584 -0.104 0.000 1.181 14 A CA 1.226 53.239 52.037 -0.040 0.000 0.620 14 A CB -0.320 18.664 19.000 -0.027 0.000 0.819 14 A HN 0.245 nan 8.150 nan 0.000 0.442 15 M N 0.451 119.979 119.600 -0.120 0.000 2.159 15 M HA -0.102 4.378 4.480 0.000 0.000 0.263 15 M C 1.548 177.695 176.300 -0.255 0.000 1.063 15 M CA 1.135 56.335 55.300 -0.168 0.000 1.110 15 M CB -1.679 30.831 32.600 -0.148 0.000 1.374 15 M HN 0.388 nan 8.290 nan 0.000 0.411 16 N N 0.953 119.509 118.700 -0.240 0.000 2.142 16 N HA -0.138 4.602 4.740 0.000 0.000 0.186 16 N C 1.256 176.600 175.510 -0.278 0.000 1.023 16 N CA 1.242 54.068 53.050 -0.373 0.000 0.852 16 N CB -0.456 37.974 38.487 -0.095 0.000 0.998 16 N HN 0.303 nan 8.380 nan 0.000 0.424 17 D N 0.345 120.672 120.400 -0.122 0.000 2.219 17 D HA -0.084 4.556 4.640 0.000 0.000 0.205 17 D C 1.870 178.113 176.300 -0.094 0.000 0.970 17 D CA 0.392 54.356 54.000 -0.060 0.000 0.851 17 D CB -0.067 40.709 40.800 -0.040 0.000 0.943 17 D HN 0.286 nan 8.370 nan 0.000 0.488 18 M N 0.063 119.569 119.600 -0.156 0.000 2.193 18 M HA -0.117 4.363 4.480 0.000 0.000 0.265 18 M C 0.863 177.066 176.300 -0.163 0.000 1.071 18 M CA 1.362 56.572 55.300 -0.150 0.000 1.140 18 M CB 0.297 32.799 32.600 -0.164 0.000 1.369 18 M HN -0.221 nan 8.290 nan 0.000 0.423 19 D N 0.035 120.256 120.400 -0.298 0.000 2.120 19 D HA -0.058 4.582 4.640 0.000 0.000 0.202 19 D C 1.716 177.937 176.300 -0.132 0.000 0.972 19 D CA 1.549 55.350 54.000 -0.331 0.000 0.837 19 D CB -0.336 40.063 40.800 -0.668 0.000 0.989 19 D HN 0.470 nan 8.370 nan 0.000 0.469 20 F N 0.021 119.962 119.950 -0.015 0.000 2.619 20 F HA 0.187 4.714 4.527 0.000 0.000 0.293 20 F C 1.863 177.657 175.800 -0.009 0.000 1.119 20 F CA 0.153 58.147 58.000 -0.010 0.000 1.445 20 F CB 0.371 39.366 39.000 -0.009 0.000 1.119 20 F HN -0.190 nan 8.300 nan 0.000 0.573 21 Q N -0.448 119.428 119.800 0.128 0.000 2.103 21 Q HA 0.093 4.433 4.340 0.000 0.000 0.219 21 Q C -0.266 175.755 176.000 0.034 0.000 0.784 21 Q CA -0.177 55.673 55.803 0.078 0.000 1.014 21 Q CB 0.608 29.389 28.738 0.072 0.000 1.183 21 Q HN 0.150 nan 8.270 nan 0.000 0.469 22 N N 1.707 120.415 118.700 0.013 0.000 2.725 22 N HA -0.172 4.568 4.740 0.000 0.000 0.249 22 N C -1.422 174.081 175.510 -0.012 0.000 1.103 22 N CA 0.975 54.023 53.050 -0.004 0.000 0.707 22 N CB -0.452 38.043 38.487 0.012 0.000 1.043 22 N HN 0.179 nan 8.380 nan 0.000 0.553 23 K N 0.156 120.540 120.400 -0.027 0.000 2.221 23 K HA 0.552 4.872 4.320 0.000 0.000 0.258 23 K C -0.226 176.322 176.600 -0.086 0.000 0.944 23 K CA -0.657 55.611 56.287 -0.032 0.000 0.823 23 K CB 1.533 34.022 32.500 -0.018 0.000 1.113 23 K HN 0.056 nan 8.250 nan 0.000 0.431 24 L N 2.495 123.655 121.223 -0.106 0.000 2.334 24 L HA 0.385 4.725 4.340 0.000 0.000 0.276 24 L C -0.340 176.334 176.870 -0.326 0.000 1.014 24 L CA -0.822 53.852 54.840 -0.277 0.000 0.815 24 L CB 1.839 43.686 42.059 -0.353 0.000 1.268 24 L HN 0.469 nan 8.230 nan 0.000 0.428 25 Q N 2.324 121.850 119.800 -0.457 0.000 2.316 25 Q HA 0.612 4.952 4.340 0.000 0.000 0.264 25 Q C -1.593 174.120 176.000 -0.478 0.000 0.987 25 Q CA -0.450 55.177 55.803 -0.294 0.000 0.852 25 Q CB 2.552 31.239 28.738 -0.084 0.000 1.287 25 Q HN 0.345 nan 8.270 nan 0.000 0.448 26 F N 0.103 120.047 119.950 -0.011 0.000 2.603 26 F HA 0.659 5.186 4.527 0.000 0.000 0.317 26 F C -0.225 175.510 175.800 -0.108 0.000 1.066 26 F CA -1.178 56.802 58.000 -0.033 0.000 0.941 26 F CB 1.576 40.565 39.000 -0.017 0.000 1.291 26 F HN 0.496 nan 8.300 nan 0.000 0.472 27 A N 1.866 124.677 122.820 -0.015 0.000 2.260 27 A HA 0.741 5.061 4.320 0.000 0.000 0.308 27 A C -0.685 176.852 177.584 -0.079 0.000 1.254 27 A CA -0.497 51.427 52.037 -0.188 0.000 0.874 27 A CB 0.280 18.887 19.000 -0.656 0.000 1.153 27 A HN 0.830 nan 8.150 nan 0.000 0.527 28 V N 0.005 119.904 119.914 -0.025 0.000 3.113 28 V HA 0.554 4.674 4.120 0.000 0.000 0.316 28 V C -0.122 175.969 176.094 -0.006 0.000 1.125 28 V CA -1.141 61.163 62.300 0.007 0.000 1.026 28 V CB 1.655 33.493 31.823 0.026 0.000 1.080 28 V HN 0.767 nan 8.190 nan 0.000 0.444 29 D N 1.582 121.995 120.400 0.021 0.000 2.425 29 D HA 0.027 4.667 4.640 0.000 0.000 0.247 29 D C 0.493 176.701 176.300 -0.153 0.000 1.147 29 D CA 0.534 54.484 54.000 -0.084 0.000 0.879 29 D CB 1.665 42.413 40.800 -0.088 0.000 1.179 29 D HN 0.918 nan 8.370 nan 0.000 0.456 30 D N 2.747 123.030 120.400 -0.194 0.000 2.378 30 D HA -0.157 4.483 4.640 0.000 0.000 0.222 30 D C 1.197 177.376 176.300 -0.201 0.000 0.980 30 D CA 0.878 54.782 54.000 -0.161 0.000 0.907 30 D CB -0.076 40.647 40.800 -0.128 0.000 0.899 30 D HN 0.354 nan 8.370 nan 0.000 0.527 31 R N -0.034 120.237 120.500 -0.383 0.000 2.280 31 R HA 0.365 4.705 4.340 0.000 0.000 0.195 31 R C 0.633 176.893 176.300 -0.066 0.000 0.935 31 R CA 0.339 56.228 56.100 -0.352 0.000 1.033 31 R CB 0.294 30.138 30.300 -0.762 0.000 0.964 31 R HN 0.137 nan 8.270 nan 0.000 0.489 32 A N 1.772 124.599 122.820 0.011 0.000 2.401 32 A HA 0.307 4.627 4.320 0.000 0.000 0.259 32 A C 0.460 178.106 177.584 0.103 0.000 1.103 32 A CA -0.417 51.748 52.037 0.213 0.000 0.789 32 A CB 0.471 19.619 19.000 0.247 0.000 1.035 32 A HN 0.291 nan 8.150 nan 0.000 0.491 33 S N 2.130 117.894 115.700 0.106 0.000 2.693 33 S HA 0.340 4.810 4.470 0.000 0.000 0.276 33 S C 0.819 175.447 174.600 0.047 0.000 1.192 33 S CA -0.445 57.791 58.200 0.060 0.000 0.994 33 S CB 0.956 64.188 63.200 0.054 0.000 1.012 33 S HN 0.648 nan 8.310 nan 0.000 0.550 34 K N 0.588 121.007 120.400 0.033 0.000 2.063 34 K HA -0.068 4.252 4.320 0.000 0.000 0.208 34 K C 2.237 178.853 176.600 0.026 0.000 1.048 34 K CA 1.439 57.743 56.287 0.028 0.000 0.928 34 K CB -0.953 31.561 32.500 0.023 0.000 0.713 34 K HN 0.803 nan 8.250 nan 0.000 0.442 35 G N 1.517 110.331 108.800 0.024 0.000 2.418 35 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 35 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 35 G C 1.170 176.078 174.900 0.013 0.000 1.158 35 G CA 0.688 45.798 45.100 0.017 0.000 0.771 35 G HN 0.333 nan 8.290 nan 0.000 0.545 36 E N -0.037 120.176 120.200 0.023 0.000 2.150 36 E HA -0.059 4.291 4.350 0.000 0.000 0.193 36 E C 2.664 179.268 176.600 0.007 0.000 0.985 36 E CA 0.746 57.155 56.400 0.016 0.000 0.814 36 E CB -0.041 29.688 29.700 0.049 0.000 0.752 36 E HN 0.335 nan 8.360 nan 0.000 0.466 37 V N 1.295 121.219 119.914 0.016 0.000 2.453 37 V HA -0.209 3.911 4.120 0.000 0.000 0.247 37 V C 2.299 178.380 176.094 -0.022 0.000 1.048 37 V CA 1.655 63.950 62.300 -0.008 0.000 1.049 37 V CB -0.577 31.252 31.823 0.011 0.000 0.672 37 V HN 0.293 nan 8.190 nan 0.000 0.457 38 A N 0.194 123.015 122.820 0.002 0.000 1.858 38 A HA -0.244 4.076 4.320 0.000 0.000 0.216 38 A C 2.016 179.600 177.584 -0.000 0.000 1.190 38 A CA 2.057 54.100 52.037 0.010 0.000 0.617 38 A CB -0.681 18.329 19.000 0.017 0.000 0.827 38 A HN 0.516 nan 8.150 nan 0.000 0.443 39 D N 0.154 120.548 120.400 -0.009 0.000 2.104 39 D HA -0.096 4.544 4.640 0.000 0.000 0.194 39 D C 2.269 178.549 176.300 -0.034 0.000 0.994 39 D CA 1.702 55.691 54.000 -0.019 0.000 0.830 39 D CB -0.606 40.179 40.800 -0.026 0.000 0.959 39 D HN 0.414 nan 8.370 nan 0.000 0.452 40 A N 0.699 123.488 122.820 -0.052 0.000 1.908 40 A HA -0.167 4.153 4.320 0.000 0.000 0.218 40 A C 2.575 180.109 177.584 -0.084 0.000 1.181 40 A CA 1.530 53.518 52.037 -0.081 0.000 0.627 40 A CB -0.823 18.122 19.000 -0.092 0.000 0.818 40 A HN 0.163 nan 8.150 nan 0.000 0.445 41 V N 0.044 119.921 119.914 -0.062 0.000 2.358 41 V HA -0.261 3.859 4.120 0.000 0.000 0.246 41 V C 2.416 178.586 176.094 0.126 0.000 1.047 41 V CA 2.229 64.550 62.300 0.036 0.000 1.035 41 V CB -0.859 30.960 31.823 -0.006 0.000 0.658 41 V HN 0.632 nan 8.190 nan 0.000 0.452 42 E N 0.084 120.318 120.200 0.057 0.000 2.058 42 E HA -0.270 4.080 4.350 0.000 0.000 0.194 42 E C 2.187 178.801 176.600 0.023 0.000 0.997 42 E CA 1.662 58.094 56.400 0.055 0.000 0.801 42 E CB -0.163 29.553 29.700 0.028 0.000 0.746 42 E HN 0.689 nan 8.360 nan 0.000 0.450 43 E N 0.192 120.379 120.200 -0.023 0.000 2.274 43 E HA -0.130 4.220 4.350 0.000 0.000 0.194 43 E C 2.097 178.630 176.600 -0.112 0.000 0.996 43 E CA 0.502 56.868 56.400 -0.056 0.000 0.840 43 E CB 0.176 29.837 29.700 -0.065 0.000 0.772 43 E HN 0.127 nan 8.360 nan 0.000 0.491 44 Q N -0.828 118.859 119.800 -0.187 0.000 2.204 44 Q HA -0.007 4.333 4.340 0.000 0.000 0.198 44 Q C 0.799 176.475 176.000 -0.539 0.000 0.946 44 Q CA 1.053 56.594 55.803 -0.436 0.000 0.859 44 Q CB 0.391 28.707 28.738 -0.704 0.000 0.946 44 Q HN 0.459 nan 8.270 nan 0.000 0.474 45 Y N -0.260 120.045 120.300 0.008 0.000 2.531 45 Y HA 0.162 4.712 4.550 0.000 0.000 0.249 45 Y C -0.186 175.730 175.900 0.026 0.000 1.168 45 Y CA -0.501 57.619 58.100 0.033 0.000 1.226 45 Y CB 0.588 39.090 38.460 0.071 0.000 1.177 45 Y HN 0.055 nan 8.280 nan 0.000 0.527 46 D N 1.183 121.645 120.400 0.104 0.000 2.697 46 D HA -0.145 4.495 4.640 0.000 0.000 0.238 46 D C -0.699 175.654 176.300 0.087 0.000 1.152 46 D CA 0.935 54.977 54.000 0.071 0.000 0.666 46 D CB -0.785 40.044 40.800 0.048 0.000 1.037 46 D HN 0.214 nan 8.370 nan 0.000 0.423 47 V N -3.025 116.951 119.914 0.102 0.000 3.158 47 V HA 0.871 4.991 4.120 0.000 0.000 0.311 47 V C 0.407 176.541 176.094 0.066 0.000 1.181 47 V CA -0.566 61.786 62.300 0.087 0.000 1.054 47 V CB 2.322 34.209 31.823 0.107 0.000 1.085 47 V HN 0.070 nan 8.190 nan 0.000 0.446 48 T N 1.300 115.886 114.554 0.053 0.000 2.770 48 T HA 0.622 4.972 4.350 0.000 0.000 0.283 48 T C -0.425 174.302 174.700 0.045 0.000 0.988 48 T CA -0.277 61.848 62.100 0.042 0.000 0.957 48 T CB 1.304 70.191 68.868 0.032 0.000 0.930 48 T HN 0.683 nan 8.240 nan 0.000 0.443 49 V N 4.092 124.032 119.914 0.044 0.000 2.432 49 V HA 0.239 4.359 4.120 0.000 0.000 0.275 49 V C 0.968 177.083 176.094 0.035 0.000 1.043 49 V CA -0.348 61.980 62.300 0.046 0.000 0.925 49 V CB 1.422 33.275 31.823 0.048 0.000 0.985 49 V HN 0.838 nan 8.190 nan 0.000 0.466 50 E N 2.471 122.692 120.200 0.034 0.000 2.162 50 E HA 0.115 4.465 4.350 0.000 0.000 0.193 50 E C 0.512 177.128 176.600 0.027 0.000 0.953 50 E CA 0.464 56.880 56.400 0.028 0.000 0.849 50 E CB 0.652 30.368 29.700 0.025 0.000 0.810 50 E HN 0.758 nan 8.360 nan 0.000 0.470 51 Q N -0.141 119.678 119.800 0.031 0.000 2.391 51 Q HA 0.417 4.757 4.340 0.000 0.000 0.279 51 Q C -1.918 174.104 176.000 0.037 0.000 1.028 51 Q CA -0.427 55.394 55.803 0.029 0.000 0.836 51 Q CB 2.449 31.202 28.738 0.025 0.000 1.414 51 Q HN -0.138 nan 8.270 nan 0.000 0.397 52 V N 3.420 123.354 119.914 0.034 0.000 2.531 52 V HA 0.499 4.619 4.120 0.000 0.000 0.301 52 V C -0.768 175.344 176.094 0.030 0.000 1.034 52 V CA -0.756 61.568 62.300 0.040 0.000 0.865 52 V CB 1.927 33.775 31.823 0.042 0.000 0.995 52 V HN 0.749 nan 8.190 nan 0.000 0.424 53 N N 2.534 121.252 118.700 0.029 0.000 2.372 53 N HA 0.636 5.376 4.740 0.000 0.000 0.291 53 N C -0.421 175.097 175.510 0.013 0.000 1.024 53 N CA -0.355 52.705 53.050 0.017 0.000 0.873 53 N CB 2.748 41.242 38.487 0.012 0.000 1.206 53 N HN 0.794 nan 8.380 nan 0.000 0.486 54 T N -0.960 113.597 114.554 0.006 0.000 2.949 54 T HA 0.483 4.833 4.350 0.000 0.000 0.287 54 T C -0.529 174.162 174.700 -0.015 0.000 1.034 54 T CA -0.794 61.304 62.100 -0.003 0.000 1.018 54 T CB 2.567 71.435 68.868 0.001 0.000 1.135 54 T HN 0.491 nan 8.240 nan 0.000 0.532 55 Q N 0.932 120.716 119.800 -0.027 0.000 2.364 55 Q HA 0.200 4.540 4.340 0.000 0.000 0.251 55 Q C -1.764 174.212 176.000 -0.041 0.000 0.927 55 Q CA -0.648 55.135 55.803 -0.033 0.000 0.924 55 Q CB 1.461 30.174 28.738 -0.042 0.000 1.419 55 Q HN 0.727 nan 8.270 nan 0.000 0.427 56 N N 2.872 121.552 118.700 -0.034 0.000 2.401 56 N HA 0.188 4.928 4.740 0.000 0.000 0.255 56 N C -0.664 174.826 175.510 -0.033 0.000 1.110 56 N CA 0.328 53.356 53.050 -0.036 0.000 0.949 56 N CB 1.396 39.863 38.487 -0.032 0.000 1.110 56 N HN 0.525 nan 8.380 nan 0.000 0.490 57 T N 1.794 116.326 114.554 -0.037 0.000 2.816 57 T HA 0.179 4.529 4.350 0.000 0.000 0.282 57 T C 1.679 176.370 174.700 -0.015 0.000 0.993 57 T CA -0.430 61.652 62.100 -0.029 0.000 0.994 57 T CB 0.791 69.637 68.868 -0.037 0.000 1.025 57 T HN 0.247 nan 8.240 nan 0.000 0.529 58 M N 1.630 121.226 119.600 -0.006 0.000 2.654 58 M HA 0.112 4.592 4.480 0.000 0.000 0.217 58 M C 0.090 176.394 176.300 0.007 0.000 1.183 58 M CA 0.388 55.688 55.300 0.000 0.000 0.991 58 M CB -0.963 31.639 32.600 0.003 0.000 1.749 58 M HN 0.448 nan 8.290 nan 0.000 0.475 59 D N -0.520 119.886 120.400 0.010 0.000 2.433 59 D HA 0.274 4.914 4.640 0.000 0.000 0.211 59 D C 1.458 177.766 176.300 0.014 0.000 1.114 59 D CA 0.537 54.550 54.000 0.022 0.000 0.837 59 D CB 0.754 41.580 40.800 0.044 0.000 0.984 59 D HN 0.464 nan 8.370 nan 0.000 0.505 60 G N 1.269 110.069 108.800 -0.001 0.000 2.159 60 G HA2 -0.265 3.695 3.960 0.000 0.000 0.256 60 G HA3 -0.265 3.695 3.960 0.000 0.000 0.256 60 G C 0.204 175.094 174.900 -0.018 0.000 0.977 60 G CA 0.144 45.238 45.100 -0.011 0.000 0.652 60 G HN 0.368 nan 8.290 nan 0.000 0.531 61 E N -0.608 119.585 120.200 -0.013 0.000 2.320 61 E HA 0.574 4.924 4.350 0.000 0.000 0.264 61 E C -0.309 176.267 176.600 -0.039 0.000 0.923 61 E CA -1.005 55.382 56.400 -0.021 0.000 0.796 61 E CB 1.741 31.445 29.700 0.007 0.000 1.262 61 E HN 0.159 nan 8.360 nan 0.000 0.428 62 K N 1.747 122.118 120.400 -0.049 0.000 2.185 62 K HA 0.248 4.568 4.320 0.000 0.000 0.269 62 K C -0.957 175.608 176.600 -0.060 0.000 0.987 62 K CA -0.484 55.773 56.287 -0.052 0.000 0.865 62 K CB 1.107 33.579 32.500 -0.046 0.000 1.090 62 K HN 0.288 nan 8.250 nan 0.000 0.450 63 K N 2.641 122.994 120.400 -0.079 0.000 2.244 63 K HA 0.501 4.821 4.320 0.000 0.000 0.260 63 K C -1.617 174.953 176.600 -0.050 0.000 0.951 63 K CA -0.655 55.565 56.287 -0.111 0.000 0.826 63 K CB 1.716 34.075 32.500 -0.236 0.000 1.108 63 K HN 0.652 nan 8.250 nan 0.000 0.433 64 A N 3.466 126.291 122.820 0.009 0.000 2.331 64 A HA 0.470 4.790 4.320 0.000 0.000 0.320 64 A C -1.079 176.552 177.584 0.078 0.000 1.138 64 A CA -0.735 51.338 52.037 0.059 0.000 0.790 64 A CB 1.458 20.522 19.000 0.106 0.000 1.206 64 A HN 0.467 nan 8.150 nan 0.000 0.470 65 V N 3.955 123.896 119.914 0.046 0.000 2.288 65 V HA 0.230 4.350 4.120 0.000 0.000 0.266 65 V C -0.210 175.922 176.094 0.063 0.000 1.048 65 V CA -0.351 61.968 62.300 0.032 0.000 0.842 65 V CB 0.843 32.670 31.823 0.006 0.000 1.064 65 V HN 0.596 nan 8.190 nan 0.000 0.472 66 V N 5.820 125.798 119.914 0.107 0.000 2.348 66 V HA 0.399 4.519 4.120 0.000 0.000 0.270 66 V C 0.488 176.627 176.094 0.075 0.000 1.037 66 V CA -0.551 61.825 62.300 0.126 0.000 0.872 66 V CB 1.050 33.027 31.823 0.257 0.000 1.002 66 V HN 0.808 nan 8.190 nan 0.000 0.464 67 R N 4.906 125.439 120.500 0.054 0.000 2.297 67 R HA 0.620 4.960 4.340 0.000 0.000 0.308 67 R C -0.850 175.474 176.300 0.041 0.000 1.029 67 R CA -0.531 55.591 56.100 0.036 0.000 0.929 67 R CB 0.760 31.077 30.300 0.030 0.000 1.046 67 R HN 0.686 nan 8.270 nan 0.000 0.461 68 L N 2.318 123.561 121.223 0.033 0.000 2.387 68 L HA 0.391 4.731 4.340 0.000 0.000 0.266 68 L C 0.704 177.592 176.870 0.029 0.000 1.059 68 L CA -0.865 53.996 54.840 0.035 0.000 0.801 68 L CB 1.642 43.719 42.059 0.031 0.000 1.223 68 L HN 0.761 nan 8.230 nan 0.000 0.456 69 S N -0.779 114.939 115.700 0.029 0.000 2.617 69 S HA 0.103 4.573 4.470 0.000 0.000 0.259 69 S C 0.680 175.293 174.600 0.022 0.000 1.301 69 S CA -0.547 57.668 58.200 0.024 0.000 0.984 69 S CB 0.744 63.959 63.200 0.024 0.000 0.954 69 S HN 0.673 nan 8.310 nan 0.000 0.572 70 E N 0.296 120.508 120.200 0.020 0.000 2.338 70 E HA -0.128 4.222 4.350 0.000 0.000 0.197 70 E C 0.876 177.487 176.600 0.018 0.000 1.007 70 E CA 0.941 57.352 56.400 0.019 0.000 0.849 70 E CB -0.186 29.524 29.700 0.017 0.000 0.774 70 E HN 0.608 nan 8.360 nan 0.000 0.506 71 D N 1.156 121.567 120.400 0.019 0.000 2.219 71 D HA -0.052 4.588 4.640 0.000 0.000 0.205 71 D C 0.367 176.679 176.300 0.021 0.000 0.970 71 D CA 0.936 54.948 54.000 0.019 0.000 0.851 71 D CB 0.018 40.830 40.800 0.020 0.000 0.943 71 D HN 0.213 nan 8.370 nan 0.000 0.488 72 D N 0.553 120.967 120.400 0.023 0.000 2.268 72 D HA 0.245 4.885 4.640 0.000 0.000 0.249 72 D C -0.707 175.603 176.300 0.017 0.000 1.008 72 D CA -0.355 53.660 54.000 0.024 0.000 0.939 72 D CB 1.848 42.667 40.800 0.032 0.000 1.170 72 D HN -0.152 nan 8.370 nan 0.000 0.468 73 D N -0.541 119.867 120.400 0.012 0.000 2.462 73 D HA 0.391 5.031 4.640 0.000 0.000 0.245 73 D C 0.636 176.929 176.300 -0.012 0.000 1.122 73 D CA -0.627 53.374 54.000 0.002 0.000 0.864 73 D CB 1.431 42.233 40.800 0.003 0.000 1.098 73 D HN 0.314 nan 8.370 nan 0.000 0.541 74 A N 3.480 126.285 122.820 -0.025 0.000 1.892 74 A HA -0.297 4.023 4.320 0.000 0.000 0.218 74 A C 1.854 179.397 177.584 -0.068 0.000 1.188 74 A CA 1.694 53.698 52.037 -0.055 0.000 0.631 74 A CB -0.542 18.418 19.000 -0.066 0.000 0.822 74 A HN 0.750 nan 8.150 nan 0.000 0.447 75 Q N -0.678 119.087 119.800 -0.059 0.000 2.077 75 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 75 Q C 2.046 178.020 176.000 -0.044 0.000 0.989 75 Q CA 1.852 57.618 55.803 -0.061 0.000 0.853 75 Q CB -0.275 28.432 28.738 -0.051 0.000 0.907 75 Q HN 0.799 nan 8.270 nan 0.000 0.418 76 E N 0.005 120.190 120.200 -0.026 0.000 2.072 76 E HA -0.138 4.212 4.350 0.000 0.000 0.191 76 E C 2.108 178.705 176.600 -0.005 0.000 0.985 76 E CA 1.199 57.593 56.400 -0.010 0.000 0.801 76 E CB 0.092 29.793 29.700 0.002 0.000 0.750 76 E HN 0.122 nan 8.360 nan 0.000 0.452 77 V N 1.226 121.132 119.914 -0.013 0.000 2.427 77 V HA -0.234 3.886 4.120 0.000 0.000 0.248 77 V C 2.264 178.333 176.094 -0.042 0.000 1.051 77 V CA 1.768 64.062 62.300 -0.010 0.000 1.048 77 V CB -0.590 31.212 31.823 -0.035 0.000 0.666 77 V HN 0.305 nan 8.190 nan 0.000 0.456 78 A N 0.695 123.468 122.820 -0.078 0.000 1.969 78 A HA -0.157 4.163 4.320 0.000 0.000 0.218 78 A C 2.507 180.065 177.584 -0.044 0.000 1.169 78 A CA 1.923 53.903 52.037 -0.094 0.000 0.635 78 A CB -0.561 18.364 19.000 -0.125 0.000 0.810 78 A HN 0.671 nan 8.150 nan 0.000 0.445 79 S N 0.677 116.360 115.700 -0.028 0.000 2.436 79 S HA -0.172 4.298 4.470 0.000 0.000 0.228 79 S C 1.961 176.568 174.600 0.011 0.000 1.014 79 S CA 0.917 59.109 58.200 -0.012 0.000 0.950 79 S CB -0.453 62.739 63.200 -0.013 0.000 0.784 79 S HN 0.789 nan 8.310 nan 0.000 0.504 80 R N 1.292 121.808 120.500 0.028 0.000 2.153 80 R HA 0.193 4.533 4.340 0.000 0.000 0.218 80 R C 0.832 177.176 176.300 0.073 0.000 1.072 80 R CA 0.622 56.752 56.100 0.049 0.000 0.990 80 R CB -0.878 29.458 30.300 0.061 0.000 0.889 80 R HN 0.599 nan 8.270 nan 0.000 0.452 81 I N 0.000 120.625 120.570 0.091 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.379 61.300 0.132 0.000 0.000 81 I CB 0.000 38.162 38.000 0.270 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000