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 2qbi_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.606 174.600 0.009 0.000 0.000 2 S CA 0.000 58.206 58.200 0.011 0.000 0.000 2 S CB 0.000 63.207 63.200 0.012 0.000 0.000 3 R N 0.680 121.183 120.500 0.006 0.000 3.569 3 R HA -0.195 4.145 4.340 -0.000 0.000 0.260 3 R C 0.152 176.455 176.300 0.005 0.000 1.078 3 R CA 1.068 57.169 56.100 0.002 0.000 0.716 3 R CB -1.856 28.444 30.300 0.000 0.000 1.088 3 R HN 0.472 nan 8.270 nan 0.000 0.473 4 V N -3.502 116.418 119.914 0.010 0.000 2.439 4 V HA 0.145 4.265 4.120 -0.000 0.000 0.282 4 V C 1.726 177.830 176.094 0.016 0.000 1.039 4 V CA -0.621 61.687 62.300 0.013 0.000 0.913 4 V CB 1.557 33.390 31.823 0.017 0.000 0.983 4 V HN 0.423 nan 8.190 nan 0.000 0.460 5 C N 3.146 122.453 119.300 0.013 0.000 2.403 5 C HA -0.161 4.298 4.460 -0.000 0.000 0.279 5 C C 2.339 177.345 174.990 0.027 0.000 1.269 5 C CA 1.975 61.003 59.018 0.017 0.000 1.774 5 C CB -1.271 26.476 27.740 0.012 0.000 1.993 5 C HN 1.253 nan 8.230 nan 0.000 0.496 6 Q N -2.213 117.601 119.800 0.024 0.000 2.755 6 Q HA -0.338 4.002 4.340 -0.000 0.000 0.190 6 Q C 1.426 177.436 176.000 0.016 0.000 2.840 6 Q CA 2.287 58.107 55.803 0.028 0.000 0.265 6 Q CB -1.717 27.048 28.738 0.046 0.000 0.240 6 Q HN 0.609 nan 8.270 nan 0.000 0.447 7 V N 0.189 120.111 119.914 0.014 0.000 2.488 7 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 7 V C 1.893 177.978 176.094 -0.016 0.000 1.046 7 V CA 2.871 65.164 62.300 -0.012 0.000 1.053 7 V CB 0.016 31.831 31.823 -0.013 0.000 0.679 7 V HN 0.730 nan 8.190 nan 0.000 0.458 8 T N -4.155 110.397 114.554 -0.004 0.000 3.003 8 T HA 0.344 4.694 4.350 -0.000 0.000 0.261 8 T C 1.539 176.239 174.700 -0.002 0.000 1.003 8 T CA 1.023 63.119 62.100 -0.006 0.000 0.917 8 T CB 0.644 69.509 68.868 -0.005 0.000 1.084 8 T HN 1.421 nan 8.240 nan 0.000 0.522 9 G N 1.908 110.710 108.800 0.004 0.000 2.162 9 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 9 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 9 G C 0.026 174.930 174.900 0.006 0.000 0.976 9 G CA 0.261 45.364 45.100 0.006 0.000 0.655 9 G HN 0.696 nan 8.290 nan 0.000 0.533 10 K N 1.026 121.430 120.400 0.006 0.000 2.437 10 K HA 0.207 4.527 4.320 -0.000 0.000 0.277 10 K C 1.149 177.756 176.600 0.010 0.000 1.073 10 K CA 0.498 56.788 56.287 0.006 0.000 1.105 10 K CB 0.176 32.679 32.500 0.005 0.000 0.881 10 K HN 0.477 nan 8.250 nan 0.000 0.475 11 R N 3.354 123.862 120.500 0.013 0.000 2.797 11 R HA 0.372 4.712 4.340 -0.000 0.000 0.251 11 R C -2.314 174.004 176.300 0.029 0.000 1.107 11 R CA -1.976 54.135 56.100 0.018 0.000 1.084 11 R CB 0.543 30.853 30.300 0.017 0.000 1.205 11 R HN 0.425 nan 8.270 nan 0.000 0.515 12 P HA 0.056 nan 4.420 nan 0.000 0.286 12 P C -0.214 177.129 177.300 0.073 0.000 1.321 12 P CA -0.218 62.917 63.100 0.057 0.000 0.790 12 P CB 0.868 32.592 31.700 0.041 0.000 0.897 13 V N 2.044 122.021 119.914 0.105 0.000 3.214 13 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 13 V C 0.801 177.010 176.094 0.191 0.000 1.078 13 V CA -0.391 61.974 62.300 0.108 0.000 1.077 13 V CB 0.670 32.529 31.823 0.059 0.000 1.121 13 V HN 0.662 nan 8.190 nan 0.000 0.468 14 T N -0.959 113.691 114.554 0.160 0.000 2.937 14 T HA 0.944 5.294 4.350 -0.000 0.000 0.283 14 T C 0.129 174.992 174.700 0.272 0.000 1.012 14 T CA 0.063 62.275 62.100 0.186 0.000 0.997 14 T CB 1.444 70.369 68.868 0.095 0.000 1.136 14 T HN 1.893 nan 8.240 nan 0.000 0.551 15 G N 0.411 109.373 108.800 0.269 0.000 2.393 15 G HA2 0.454 4.414 3.960 -0.000 0.000 0.264 15 G HA3 0.454 4.414 3.960 -0.000 0.000 0.264 15 G C -2.025 172.992 174.900 0.193 0.000 1.221 15 G CA -0.852 44.435 45.100 0.312 0.000 0.912 15 G HN 0.880 nan 8.290 nan 0.000 0.483 16 N N 0.162 118.985 118.700 0.205 0.000 2.284 16 N HA 0.324 5.064 4.740 -0.000 0.000 0.289 16 N C 0.011 175.577 175.510 0.093 0.000 1.179 16 N CA -0.800 52.310 53.050 0.099 0.000 0.774 16 N CB 2.107 40.637 38.487 0.071 0.000 1.548 16 N HN 0.450 nan 8.380 nan 0.000 0.473 17 N N 0.582 119.299 118.700 0.029 0.000 2.457 17 N HA -0.058 4.681 4.740 -0.000 0.000 0.180 17 N C 0.128 175.662 175.510 0.041 0.000 1.050 17 N CA 0.223 53.284 53.050 0.018 0.000 0.906 17 N CB 0.309 38.788 38.487 -0.015 0.000 0.968 17 N HN 0.494 nan 8.380 nan 0.000 0.445 18 R N 2.281 122.804 120.500 0.038 0.000 2.629 18 R HA -0.178 4.162 4.340 -0.000 0.000 0.225 18 R C 0.166 176.485 176.300 0.031 0.000 0.777 18 R CA 0.272 56.390 56.100 0.030 0.000 0.528 18 R CB -1.191 29.130 30.300 0.034 0.000 1.182 18 R HN 0.275 nan 8.270 nan 0.000 0.520 19 S N -0.168 115.552 115.700 0.034 0.000 2.641 19 S HA -0.046 4.424 4.470 -0.000 0.000 0.251 19 S C 0.696 175.336 174.600 0.067 0.000 1.332 19 S CA -0.147 58.087 58.200 0.056 0.000 0.968 19 S CB 0.433 63.666 63.200 0.054 0.000 0.987 19 S HN 0.623 nan 8.310 nan 0.000 0.587 20 H N 0.227 119.303 119.070 0.010 0.000 2.871 20 H HA 0.341 4.897 4.556 -0.000 0.000 0.377 20 H C 1.421 176.754 175.328 0.008 0.000 1.307 20 H CA 1.603 57.656 56.048 0.009 0.000 1.449 20 H CB -0.140 29.626 29.762 0.007 0.000 1.452 20 H HN 1.323 nan 8.280 nan 0.000 0.619 21 A N 1.500 124.097 122.820 -0.373 0.000 2.979 21 A HA -0.227 4.093 4.320 -0.000 0.000 0.260 21 A C 1.151 178.671 177.584 -0.107 0.000 1.282 21 A CA 0.843 52.794 52.037 -0.144 0.000 0.971 21 A CB -2.471 16.551 19.000 0.036 0.000 1.124 21 A HN 0.959 nan 8.150 nan 0.000 0.826 22 L N -2.029 119.116 121.223 -0.130 0.000 3.678 22 L HA -0.236 4.104 4.340 -0.000 0.000 0.425 22 L C 0.058 176.911 176.870 -0.029 0.000 1.240 22 L CA 0.684 55.482 54.840 -0.069 0.000 0.876 22 L CB -1.971 40.046 42.059 -0.070 0.000 1.766 22 L HN 0.695 nan 8.230 nan 0.000 0.917 23 N N 1.512 120.204 118.700 -0.012 0.000 2.422 23 N HA 0.500 5.240 4.740 -0.000 0.000 0.264 23 N C 0.457 175.971 175.510 0.007 0.000 1.063 23 N CA 0.442 53.493 53.050 0.002 0.000 0.959 23 N CB 1.524 40.018 38.487 0.011 0.000 1.087 23 N HN 0.381 nan 8.380 nan 0.000 0.483 24 A N 2.342 125.166 122.820 0.006 0.000 2.409 24 A HA 0.415 4.735 4.320 -0.000 0.000 0.267 24 A C 0.003 177.594 177.584 0.010 0.000 1.127 24 A CA -0.069 51.975 52.037 0.011 0.000 0.795 24 A CB -0.011 18.995 19.000 0.011 0.000 1.061 24 A HN 0.534 nan 8.150 nan 0.000 0.502 25 T N 3.937 118.499 114.554 0.012 0.000 3.008 25 T HA 0.246 4.596 4.350 -0.000 0.000 0.328 25 T C -0.465 174.235 174.700 0.001 0.000 1.020 25 T CA -0.900 61.202 62.100 0.003 0.000 1.043 25 T CB 0.715 69.581 68.868 -0.003 0.000 1.010 25 T HN 0.589 nan 8.240 nan 0.000 0.466 26 K N 3.267 123.669 120.400 0.003 0.000 2.524 26 K HA 0.203 4.523 4.320 -0.000 0.000 0.279 26 K C 0.774 177.362 176.600 -0.020 0.000 0.993 26 K CA 0.314 56.604 56.287 0.005 0.000 1.030 26 K CB 0.953 33.457 32.500 0.007 0.000 0.891 26 K HN 0.876 nan 8.250 nan 0.000 0.488 27 R N 1.198 121.680 120.500 -0.030 0.000 3.326 27 R HA 0.499 4.839 4.340 -0.000 0.000 0.149 27 R C -0.719 175.529 176.300 -0.086 0.000 0.820 27 R CA -0.961 55.082 56.100 -0.096 0.000 0.573 27 R CB 0.940 31.119 30.300 -0.202 0.000 1.019 27 R HN 0.619 nan 8.270 nan 0.000 0.362 28 R N -0.219 120.152 120.500 -0.213 0.000 2.833 28 R HA 0.282 4.622 4.340 -0.000 0.000 0.259 28 R C -1.940 174.196 176.300 -0.273 0.000 1.047 28 R CA -0.786 55.257 56.100 -0.095 0.000 0.916 28 R CB 0.690 30.976 30.300 -0.024 0.000 1.259 28 R HN 0.369 nan 8.270 nan 0.000 0.482 29 F N 3.935 123.883 119.950 -0.003 0.000 2.359 29 F HA 0.347 4.874 4.527 -0.000 0.000 0.370 29 F C 0.483 176.279 175.800 -0.008 0.000 1.077 29 F CA -0.892 57.106 58.000 -0.004 0.000 1.136 29 F CB 1.383 40.381 39.000 -0.003 0.000 1.387 29 F HN 0.389 nan 8.300 nan 0.000 0.468 30 L N 1.575 122.857 121.223 0.098 0.000 2.371 30 L HA 0.721 5.061 4.340 -0.000 0.000 0.272 30 L C -2.310 174.590 176.870 0.049 0.000 1.124 30 L CA -1.894 52.980 54.840 0.057 0.000 0.816 30 L CB 0.006 42.074 42.059 0.014 0.000 1.129 30 L HN 0.202 nan 8.230 nan 0.000 0.448 31 P HA 0.028 nan 4.420 nan 0.000 0.282 31 P C 0.068 177.350 177.300 -0.031 0.000 1.273 31 P CA -0.331 62.773 63.100 0.006 0.000 0.809 31 P CB 0.388 32.086 31.700 -0.003 0.000 1.246 32 N N -1.183 117.479 118.700 -0.062 0.000 2.324 32 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 32 N C -0.138 175.181 175.510 -0.317 0.000 1.046 32 N CA 0.486 53.447 53.050 -0.148 0.000 0.898 32 N CB -0.465 37.968 38.487 -0.091 0.000 1.079 32 N HN 0.227 nan 8.380 nan 0.000 0.456 33 L N 0.153 121.232 121.223 -0.240 0.000 0.658 33 L HA -0.240 4.100 4.340 -0.000 0.000 0.357 33 L C 0.133 176.719 176.870 -0.473 0.000 1.005 33 L CA 0.887 55.597 54.840 -0.215 0.000 1.221 33 L CB -0.891 41.101 42.059 -0.112 0.000 0.022 33 L HN 0.528 nan 8.230 nan 0.000 0.119 34 H N -0.852 118.241 119.070 0.038 0.000 3.582 34 H HA 0.114 4.670 4.556 -0.000 0.000 0.251 34 H C 0.286 175.627 175.328 0.022 0.000 1.095 34 H CA 0.603 56.668 56.048 0.027 0.000 1.157 34 H CB 0.363 30.142 29.762 0.029 0.000 1.485 34 H HN 0.992 nan 8.280 nan 0.000 0.840 35 S N 0.891 116.672 115.700 0.135 0.000 3.394 35 S HA -0.237 4.233 4.470 -0.000 0.000 0.490 35 S C -0.386 174.241 174.600 0.045 0.000 0.702 35 S CA 0.738 58.991 58.200 0.088 0.000 1.358 35 S CB -2.028 61.201 63.200 0.048 0.000 1.128 35 S HN 0.683 nan 8.310 nan 0.000 0.775 36 H N 2.812 121.822 119.070 -0.099 0.000 2.472 36 H HA 0.641 5.197 4.556 -0.000 0.000 0.335 36 H C 0.546 175.622 175.328 -0.420 0.000 1.136 36 H CA -0.999 54.848 56.048 -0.335 0.000 1.264 36 H CB 0.853 30.239 29.762 -0.626 0.000 1.486 36 H HN 0.582 nan 8.280 nan 0.000 0.517 37 R N 4.495 124.322 120.500 -1.123 0.000 2.308 37 R HA 0.101 4.441 4.340 -0.000 0.000 0.325 37 R C -1.188 174.735 176.300 -0.627 0.000 1.161 37 R CA -0.186 55.431 56.100 -0.804 0.000 1.022 37 R CB -0.790 29.018 30.300 -0.820 0.000 1.091 37 R HN 0.417 nan 8.270 nan 0.000 0.497 38 F N 2.353 122.306 119.950 0.005 0.000 2.394 38 F HA 0.188 4.715 4.527 -0.000 0.000 0.340 38 F C 0.777 176.915 175.800 0.563 0.000 1.105 38 F CA -0.694 57.488 58.000 0.304 0.000 1.124 38 F CB 0.902 40.046 39.000 0.241 0.000 1.145 38 F HN 0.391 nan 8.300 nan 0.000 0.505 39 W N 6.455 128.177 121.300 0.704 0.000 2.365 39 W HA 0.342 5.002 4.660 -0.000 0.000 0.371 39 W C 0.722 177.423 176.519 0.303 0.000 1.006 39 W CA -0.828 56.850 57.345 0.555 0.000 1.528 39 W CB 0.928 30.563 29.460 0.292 0.000 1.497 39 W HN 0.554 nan 8.180 nan 0.000 0.367 40 V N 2.307 122.187 119.914 -0.058 0.000 2.636 40 V HA -0.319 3.801 4.120 -0.000 0.000 0.258 40 V C 1.926 177.638 176.094 -0.637 0.000 1.092 40 V CA 2.250 64.396 62.300 -0.258 0.000 1.110 40 V CB -0.580 31.166 31.823 -0.129 0.000 0.685 40 V HN 0.774 nan 8.190 nan 0.000 0.481 41 E N 1.365 120.613 120.200 -1.586 0.000 4.100 41 E HA -0.472 3.878 4.350 -0.000 0.000 0.204 41 E C 1.855 178.066 176.600 -0.648 0.000 1.271 41 E CA 3.547 59.061 56.400 -1.477 0.000 2.192 41 E CB -1.927 27.383 29.700 -0.649 0.000 1.879 41 E HN 0.992 nan 8.360 nan 0.000 0.291 42 S N 0.811 116.297 115.700 -0.357 0.000 2.359 42 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 42 S C 1.996 176.484 174.600 -0.186 0.000 1.038 42 S CA 2.272 60.356 58.200 -0.193 0.000 1.051 42 S CB -0.600 62.526 63.200 -0.124 0.000 0.944 42 S HN 0.508 nan 8.310 nan 0.000 0.433 43 E N 0.823 120.909 120.200 -0.191 0.000 2.401 43 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 43 E C 0.749 177.251 176.600 -0.163 0.000 1.023 43 E CA 0.815 57.141 56.400 -0.123 0.000 0.859 43 E CB -0.056 29.611 29.700 -0.055 0.000 0.780 43 E HN 0.365 nan 8.360 nan 0.000 0.523 44 K N -0.862 119.341 120.400 -0.330 0.000 3.577 44 K HA -0.283 4.037 4.320 -0.000 0.000 0.300 44 K C 0.730 177.197 176.600 -0.221 0.000 1.235 44 K CA 1.538 57.629 56.287 -0.327 0.000 1.028 44 K CB -1.119 31.331 32.500 -0.083 0.000 1.306 44 K HN 0.220 nan 8.250 nan 0.000 0.432 45 R N -1.334 119.089 120.500 -0.129 0.000 0.595 45 R HA 0.315 4.655 4.340 -0.000 0.000 0.044 45 R C 0.786 177.247 176.300 0.268 0.000 0.435 45 R CA 1.516 57.663 56.100 0.078 0.000 2.175 45 R CB -0.066 30.290 30.300 0.094 0.000 0.479 45 R HN 0.237 nan 8.270 nan 0.000 0.808 46 F N 0.279 120.315 119.950 0.143 0.000 2.587 46 F HA 0.057 4.584 4.527 -0.000 0.000 0.321 46 F C -0.556 175.369 175.800 0.208 0.000 1.096 46 F CA -0.772 57.389 58.000 0.268 0.000 0.887 46 F CB 0.237 39.439 39.000 0.338 0.000 1.735 46 F HN 0.237 nan 8.300 nan 0.000 0.458 47 V N 0.940 121.057 119.914 0.338 0.000 2.975 47 V HA 0.171 4.291 4.120 -0.000 0.000 0.300 47 V C 0.051 176.268 176.094 0.205 0.000 1.186 47 V CA 1.458 63.915 62.300 0.262 0.000 1.311 47 V CB 1.204 33.261 31.823 0.391 0.000 0.917 47 V HN 0.436 nan 8.190 nan 0.000 0.512 48 T N 6.394 121.027 114.554 0.132 0.000 2.985 48 T HA 0.662 5.012 4.350 -0.000 0.000 0.315 48 T C -0.892 173.880 174.700 0.120 0.000 1.001 48 T CA -0.728 61.416 62.100 0.074 0.000 1.016 48 T CB 0.284 69.096 68.868 -0.094 0.000 0.993 48 T HN 0.960 nan 8.240 nan 0.000 0.454 49 L N 2.575 123.917 121.223 0.199 0.000 2.332 49 L HA 0.705 5.045 4.340 -0.000 0.000 0.269 49 L C 0.670 177.630 176.870 0.150 0.000 1.016 49 L CA -1.256 53.685 54.840 0.169 0.000 0.809 49 L CB 0.428 42.592 42.059 0.175 0.000 1.280 49 L HN 0.498 nan 8.230 nan 0.000 0.447 50 R N 0.656 121.221 120.500 0.109 0.000 2.878 50 R HA 0.426 4.766 4.340 -0.000 0.000 0.239 50 R C -1.015 175.346 176.300 0.102 0.000 1.515 50 R CA -0.155 55.998 56.100 0.089 0.000 1.210 50 R CB -0.467 29.867 30.300 0.056 0.000 1.209 50 R HN 0.579 nan 8.270 nan 0.000 0.610 51 V N 2.109 122.116 119.914 0.154 0.000 2.834 51 V HA 0.207 4.327 4.120 -0.000 0.000 0.301 51 V C 0.475 176.629 176.094 0.100 0.000 1.066 51 V CA -0.504 61.893 62.300 0.162 0.000 1.052 51 V CB 1.648 33.655 31.823 0.306 0.000 1.021 51 V HN 0.749 nan 8.190 nan 0.000 0.480 52 S N 2.517 118.258 115.700 0.068 0.000 2.549 52 S HA 0.797 5.267 4.470 -0.000 0.000 0.297 52 S C 0.022 174.650 174.600 0.046 0.000 1.115 52 S CA -0.266 57.948 58.200 0.023 0.000 1.059 52 S CB 1.565 64.768 63.200 0.006 0.000 1.046 52 S HN 1.418 nan 8.310 nan 0.000 0.506 53 A N 2.602 125.444 122.820 0.037 0.000 2.583 53 A HA 0.288 4.608 4.320 -0.000 0.000 0.231 53 A C 1.429 179.039 177.584 0.043 0.000 1.065 53 A CA 0.698 52.772 52.037 0.063 0.000 0.760 53 A CB -0.396 18.643 19.000 0.065 0.000 1.001 53 A HN 1.329 nan 8.150 nan 0.000 0.509 54 K N 0.004 120.429 120.400 0.042 0.000 6.035 54 K HA -0.265 4.055 4.320 -0.000 0.000 0.451 54 K C 1.426 178.041 176.600 0.025 0.000 0.399 54 K CA 2.749 59.053 56.287 0.028 0.000 1.899 54 K CB -1.950 30.561 32.500 0.019 0.000 0.814 54 K HN 1.472 nan 8.250 nan 0.000 0.694 55 G N 0.940 109.757 108.800 0.028 0.000 2.479 55 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 55 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 55 G C 1.649 176.566 174.900 0.029 0.000 1.115 55 G CA 1.213 46.326 45.100 0.022 0.000 0.757 55 G HN 0.445 nan 8.290 nan 0.000 0.560 56 M N -0.559 119.077 119.600 0.061 0.000 2.156 56 M HA 0.049 4.529 4.480 -0.000 0.000 0.264 56 M C 2.745 179.069 176.300 0.040 0.000 1.067 56 M CA 0.829 56.185 55.300 0.093 0.000 1.131 56 M CB -0.114 32.565 32.600 0.131 0.000 1.368 56 M HN 0.117 nan 8.290 nan 0.000 0.416 57 R N -0.290 120.227 120.500 0.028 0.000 2.170 57 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 57 R C 1.929 178.225 176.300 -0.005 0.000 1.145 57 R CA 1.191 57.299 56.100 0.013 0.000 0.984 57 R CB -0.715 29.592 30.300 0.011 0.000 0.869 57 R HN 0.271 nan 8.270 nan 0.000 0.455 58 V N 1.058 120.962 119.914 -0.015 0.000 2.270 58 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 58 V C 2.248 178.302 176.094 -0.065 0.000 1.043 58 V CA 1.547 63.825 62.300 -0.037 0.000 1.014 58 V CB -0.463 31.336 31.823 -0.040 0.000 0.645 58 V HN 0.191 nan 8.190 nan 0.000 0.447 59 I N 1.082 121.592 120.570 -0.100 0.000 2.151 59 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 59 I C 2.080 178.129 176.117 -0.113 0.000 1.080 59 I CA 1.832 63.022 61.300 -0.184 0.000 1.339 59 I CB -1.638 36.139 38.000 -0.373 0.000 1.039 59 I HN 0.341 nan 8.210 nan 0.000 0.409 60 D N 0.541 120.912 120.400 -0.049 0.000 2.378 60 D HA -0.145 4.495 4.640 -0.000 0.000 0.222 60 D C 2.075 178.367 176.300 -0.014 0.000 0.980 60 D CA 0.876 54.870 54.000 -0.009 0.000 0.907 60 D CB 0.051 40.864 40.800 0.022 0.000 0.899 60 D HN 0.526 nan 8.370 nan 0.000 0.527 61 K N 0.241 120.623 120.400 -0.029 0.000 2.312 61 K HA 0.098 4.418 4.320 -0.000 0.000 0.206 61 K C 1.755 178.335 176.600 -0.034 0.000 1.121 61 K CA -0.056 56.217 56.287 -0.024 0.000 0.923 61 K CB 0.510 32.998 32.500 -0.020 0.000 1.162 61 K HN -0.220 nan 8.250 nan 0.000 0.478 62 K N -0.378 119.993 120.400 -0.048 0.000 2.044 62 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 62 K C -0.201 176.361 176.600 -0.064 0.000 1.049 62 K CA 1.023 57.278 56.287 -0.054 0.000 0.945 62 K CB 0.378 32.840 32.500 -0.062 0.000 0.724 62 K HN 0.373 nan 8.250 nan 0.000 0.440 63 G N 0.031 108.779 108.800 -0.088 0.000 2.873 63 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.507 63 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.507 63 G C 0.025 174.836 174.900 -0.149 0.000 1.440 63 G CA -0.836 44.206 45.100 -0.096 0.000 1.016 63 G HN 0.008 nan 8.290 nan 0.000 0.615 64 I N 1.043 121.503 120.570 -0.183 0.000 2.229 64 I HA -0.193 3.977 4.170 -0.000 0.000 0.250 64 I C 2.211 178.195 176.117 -0.222 0.000 1.096 64 I CA 2.126 63.267 61.300 -0.266 0.000 1.358 64 I CB -0.112 37.751 38.000 -0.229 0.000 1.047 64 I HN 0.580 nan 8.210 nan 0.000 0.422 65 D N 0.015 120.324 120.400 -0.152 0.000 2.194 65 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 65 D C 2.202 178.434 176.300 -0.114 0.000 0.964 65 D CA 1.809 55.735 54.000 -0.122 0.000 0.846 65 D CB -0.273 40.477 40.800 -0.084 0.000 0.962 65 D HN 0.410 nan 8.370 nan 0.000 0.490 66 T N 0.703 115.193 114.554 -0.107 0.000 2.904 66 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 66 T C 2.363 176.996 174.700 -0.112 0.000 1.059 66 T CA 0.408 62.455 62.100 -0.089 0.000 1.137 66 T CB -0.233 68.590 68.868 -0.074 0.000 0.879 66 T HN -0.036 nan 8.240 nan 0.000 0.467 67 V N 1.846 121.665 119.914 -0.157 0.000 2.244 67 V HA -0.045 4.075 4.120 -0.000 0.000 0.244 67 V C 2.514 178.472 176.094 -0.226 0.000 1.042 67 V CA 1.388 63.576 62.300 -0.187 0.000 1.006 67 V CB -0.743 30.930 31.823 -0.249 0.000 0.641 67 V HN 0.417 nan 8.190 nan 0.000 0.446 68 L N 0.262 121.293 121.223 -0.321 0.000 2.353 68 L HA -0.128 4.212 4.340 -0.000 0.000 0.220 68 L C 2.649 179.409 176.870 -0.183 0.000 1.133 68 L CA 1.007 55.562 54.840 -0.475 0.000 0.798 68 L CB -0.880 40.785 42.059 -0.656 0.000 0.922 68 L HN 0.375 nan 8.230 nan 0.000 0.445 69 A N 0.310 123.061 122.820 -0.115 0.000 1.865 69 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 69 A C 1.634 179.201 177.584 -0.028 0.000 1.191 69 A CA 1.240 53.250 52.037 -0.045 0.000 0.623 69 A CB -0.283 18.688 19.000 -0.048 0.000 0.826 69 A HN 0.447 nan 8.150 nan 0.000 0.444 70 E N -1.470 118.698 120.200 -0.053 0.000 4.452 70 E HA 0.283 4.633 4.350 -0.000 0.000 0.538 70 E C 1.088 177.673 176.600 -0.024 0.000 0.919 70 E CA -0.097 56.283 56.400 -0.033 0.000 3.456 70 E CB -0.046 29.626 29.700 -0.046 0.000 2.092 70 E HN 0.178 nan 8.360 nan 0.000 0.530 71 L N 0.523 121.734 121.223 -0.020 0.000 3.601 71 L HA -0.463 3.877 4.340 -0.000 0.000 0.053 71 L C 2.165 179.088 176.870 0.089 0.000 4.292 71 L CA 3.041 57.889 54.840 0.014 0.000 0.729 71 L CB -1.540 40.480 42.059 -0.066 0.000 3.467 71 L HN 0.872 nan 8.230 nan 0.000 0.777 72 R N 0.474 121.078 120.500 0.172 0.000 2.159 72 R HA -0.042 4.298 4.340 -0.000 0.000 0.237 72 R C 1.995 178.350 176.300 0.092 0.000 1.131 72 R CA 2.251 58.468 56.100 0.194 0.000 0.982 72 R CB -0.541 29.937 30.300 0.296 0.000 0.868 72 R HN 0.582 nan 8.270 nan 0.000 0.453 73 A N 2.570 125.427 122.820 0.062 0.000 1.883 73 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 73 A C 2.229 179.829 177.584 0.028 0.000 1.186 73 A CA 1.627 53.684 52.037 0.033 0.000 0.624 73 A CB -0.593 18.417 19.000 0.016 0.000 0.822 73 A HN 0.634 nan 8.150 nan 0.000 0.444 74 R N -0.901 119.616 120.500 0.029 0.000 2.313 74 R HA 0.272 4.612 4.340 -0.000 0.000 0.199 74 R C 1.059 177.377 176.300 0.029 0.000 0.958 74 R CA 0.892 57.006 56.100 0.023 0.000 1.047 74 R CB -0.624 29.687 30.300 0.019 0.000 0.955 74 R HN 0.897 nan 8.270 nan 0.000 0.481 75 G N 1.181 110.006 108.800 0.041 0.000 2.147 75 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.244 75 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.244 75 G C -0.159 174.769 174.900 0.047 0.000 1.005 75 G CA 0.395 45.518 45.100 0.038 0.000 0.713 75 G HN 0.601 nan 8.290 nan 0.000 0.515 76 E N 0.602 120.843 120.200 0.069 0.000 2.405 76 E HA 0.566 4.916 4.350 -0.000 0.000 0.253 76 E C 1.650 178.311 176.600 0.101 0.000 1.257 76 E CA 0.071 56.518 56.400 0.078 0.000 0.960 76 E CB 0.417 30.166 29.700 0.082 0.000 1.077 76 E HN 0.552 nan 8.360 nan 0.000 0.512 77 K N 0.542 121.002 120.400 0.099 0.000 3.017 77 K HA -0.009 4.311 4.320 -0.000 0.000 0.359 77 K C -0.142 176.562 176.600 0.173 0.000 1.033 77 K CA 0.188 56.530 56.287 0.091 0.000 1.190 77 K CB -0.399 32.149 32.500 0.080 0.000 1.083 77 K HN 0.666 nan 8.250 nan 0.000 0.470 78 Y N 0.000 120.315 120.300 0.025 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.119 58.100 0.032 0.000 0.000 78 Y CB 0.000 38.478 38.460 0.030 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000