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 2qbe_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 0.000 174.607 174.600 0.012 0.000 0.000 2 S CA 0.000 58.208 58.200 0.013 0.000 0.000 2 S CB 0.000 63.208 63.200 0.014 0.000 0.000 3 R N 0.469 120.975 120.500 0.009 0.000 3.205 3 R HA -0.164 4.176 4.340 -0.000 0.000 0.249 3 R C -0.370 175.935 176.300 0.009 0.000 0.937 3 R CA 0.911 57.013 56.100 0.004 0.000 0.641 3 R CB -1.970 28.331 30.300 0.002 0.000 1.114 3 R HN 0.384 nan 8.270 nan 0.000 0.451 4 V N -3.636 116.286 119.914 0.014 0.000 2.540 4 V HA 0.258 4.378 4.120 -0.000 0.000 0.302 4 V C 1.471 177.578 176.094 0.022 0.000 1.035 4 V CA -0.797 61.514 62.300 0.018 0.000 0.873 4 V CB 1.714 33.550 31.823 0.021 0.000 0.992 4 V HN 0.479 nan 8.190 nan 0.000 0.428 5 C N 2.564 121.876 119.300 0.020 0.000 2.398 5 C HA -0.180 4.280 4.460 -0.000 0.000 0.282 5 C C 2.440 177.451 174.990 0.036 0.000 1.275 5 C CA 2.236 61.270 59.018 0.026 0.000 1.797 5 C CB -1.441 26.310 27.740 0.020 0.000 1.991 5 C HN 1.328 nan 8.230 nan 0.000 0.505 6 Q N -2.492 117.326 119.800 0.031 0.000 2.374 6 Q HA -0.315 4.025 4.340 -0.000 0.000 0.154 6 Q C 1.223 177.235 176.000 0.020 0.000 1.717 6 Q CA 2.142 57.965 55.803 0.034 0.000 1.142 6 Q CB -1.569 27.201 28.738 0.053 0.000 1.099 6 Q HN 0.574 nan 8.270 nan 0.000 0.912 7 V N -0.101 119.821 119.914 0.013 0.000 3.125 7 V HA 0.087 4.207 4.120 -0.000 0.000 0.249 7 V C 1.594 177.680 176.094 -0.015 0.000 1.113 7 V CA 2.148 64.439 62.300 -0.014 0.000 1.106 7 V CB 0.689 32.495 31.823 -0.028 0.000 0.768 7 V HN 0.661 nan 8.190 nan 0.000 0.468 8 T N -3.990 110.562 114.554 -0.003 0.000 3.043 8 T HA 0.322 4.672 4.350 -0.000 0.000 0.272 8 T C 1.479 176.179 174.700 0.000 0.000 0.990 8 T CA 0.845 62.942 62.100 -0.005 0.000 0.897 8 T CB 0.540 69.406 68.868 -0.005 0.000 1.111 8 T HN 1.302 nan 8.240 nan 0.000 0.529 9 G N 1.894 110.698 108.800 0.006 0.000 2.168 9 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 9 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 9 G C -0.010 174.896 174.900 0.009 0.000 0.997 9 G CA 0.341 45.446 45.100 0.009 0.000 0.708 9 G HN 0.709 nan 8.290 nan 0.000 0.520 10 K N 0.599 121.004 120.400 0.009 0.000 2.436 10 K HA 0.311 4.630 4.320 -0.000 0.000 0.282 10 K C 1.157 177.765 176.600 0.014 0.000 1.044 10 K CA 0.392 56.684 56.287 0.009 0.000 1.028 10 K CB 0.232 32.736 32.500 0.008 0.000 0.919 10 K HN 0.524 nan 8.250 nan 0.000 0.474 11 R N 3.460 123.970 120.500 0.017 0.000 2.923 11 R HA 0.420 4.760 4.340 -0.000 0.000 0.252 11 R C -2.434 173.887 176.300 0.035 0.000 1.130 11 R CA -2.090 54.023 56.100 0.022 0.000 1.043 11 R CB 0.638 30.951 30.300 0.021 0.000 1.205 11 R HN 0.426 nan 8.270 nan 0.000 0.495 12 P HA 0.043 nan 4.420 nan 0.000 0.284 12 P C -0.092 177.256 177.300 0.081 0.000 1.343 12 P CA -0.228 62.910 63.100 0.064 0.000 0.826 12 P CB 0.904 32.630 31.700 0.044 0.000 0.956 13 V N 2.028 122.017 119.914 0.125 0.000 3.083 13 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 13 V C 0.363 176.581 176.094 0.207 0.000 1.077 13 V CA -0.310 62.075 62.300 0.142 0.000 1.073 13 V CB 0.843 32.739 31.823 0.122 0.000 1.081 13 V HN 0.647 nan 8.190 nan 0.000 0.474 14 T N 0.470 115.124 114.554 0.166 0.000 2.797 14 T HA 0.868 5.218 4.350 -0.000 0.000 0.279 14 T C 0.054 174.870 174.700 0.193 0.000 0.991 14 T CA 0.139 62.317 62.100 0.129 0.000 0.979 14 T CB 1.060 69.963 68.868 0.058 0.000 0.943 14 T HN 1.535 nan 8.240 nan 0.000 0.444 15 G N 2.057 110.954 108.800 0.162 0.000 3.085 15 G HA2 0.627 4.587 3.960 -0.000 0.000 0.264 15 G HA3 0.627 4.587 3.960 -0.000 0.000 0.264 15 G C -1.395 173.538 174.900 0.055 0.000 1.206 15 G CA -0.859 44.382 45.100 0.235 0.000 0.809 15 G HN 0.718 nan 8.290 nan 0.000 0.592 16 N N 0.125 118.868 118.700 0.072 0.000 2.238 16 N HA 0.326 5.066 4.740 -0.000 0.000 0.302 16 N C 0.526 176.031 175.510 -0.008 0.000 1.072 16 N CA -0.750 52.307 53.050 0.012 0.000 0.792 16 N CB 2.293 40.800 38.487 0.033 0.000 1.425 16 N HN 0.366 nan 8.380 nan 0.000 0.478 17 N N 0.964 119.640 118.700 -0.041 0.000 2.142 17 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 17 N C -0.085 175.427 175.510 0.003 0.000 1.023 17 N CA 0.685 53.712 53.050 -0.038 0.000 0.852 17 N CB -0.018 38.443 38.487 -0.043 0.000 0.998 17 N HN 0.528 nan 8.380 nan 0.000 0.424 18 R N 1.274 121.778 120.500 0.007 0.000 2.974 18 R HA -0.161 4.179 4.340 -0.000 0.000 0.258 18 R C -0.083 176.225 176.300 0.014 0.000 0.892 18 R CA 0.470 56.577 56.100 0.012 0.000 0.664 18 R CB -1.391 28.920 30.300 0.019 0.000 1.478 18 R HN 0.348 nan 8.270 nan 0.000 0.498 19 S N 0.765 116.478 115.700 0.021 0.000 2.640 19 S HA 0.140 4.610 4.470 -0.000 0.000 0.262 19 S C 0.708 175.344 174.600 0.059 0.000 1.232 19 S CA -0.150 58.077 58.200 0.044 0.000 0.988 19 S CB 0.607 63.836 63.200 0.049 0.000 1.034 19 S HN 0.634 nan 8.310 nan 0.000 0.569 20 H N -0.030 119.044 119.070 0.006 0.000 2.871 20 H HA 0.351 4.907 4.556 -0.000 0.000 0.377 20 H C 1.465 176.796 175.328 0.005 0.000 1.307 20 H CA 1.498 57.549 56.048 0.006 0.000 1.449 20 H CB 0.052 29.817 29.762 0.005 0.000 1.452 20 H HN 1.242 nan 8.280 nan 0.000 0.619 21 A N 1.704 124.562 122.820 0.064 0.000 3.153 21 A HA -0.239 4.081 4.320 -0.000 0.000 0.265 21 A C 0.995 178.584 177.584 0.009 0.000 1.212 21 A CA 0.893 52.985 52.037 0.091 0.000 1.018 21 A CB -2.441 16.644 19.000 0.141 0.000 1.130 21 A HN 0.948 nan 8.150 nan 0.000 0.873 22 L N -2.179 119.024 121.223 -0.033 0.000 3.601 22 L HA -0.207 4.133 4.340 -0.000 0.000 0.469 22 L C -0.076 176.794 176.870 0.000 0.000 1.294 22 L CA 0.645 55.471 54.840 -0.024 0.000 0.829 22 L CB -2.098 39.943 42.059 -0.030 0.000 1.628 22 L HN 0.673 nan 8.230 nan 0.000 0.868 23 N N 1.556 120.263 118.700 0.012 0.000 2.414 23 N HA 0.571 5.311 4.740 -0.000 0.000 0.256 23 N C 0.398 175.913 175.510 0.008 0.000 1.029 23 N CA 0.322 53.380 53.050 0.013 0.000 0.948 23 N CB 1.722 40.222 38.487 0.021 0.000 1.102 23 N HN 0.444 nan 8.380 nan 0.000 0.496 24 A N 2.126 124.949 122.820 0.005 0.000 2.401 24 A HA 0.557 4.877 4.320 -0.000 0.000 0.259 24 A C 0.048 177.630 177.584 -0.003 0.000 1.103 24 A CA -0.095 51.944 52.037 0.003 0.000 0.789 24 A CB 0.140 19.142 19.000 0.004 0.000 1.035 24 A HN 0.614 nan 8.150 nan 0.000 0.491 25 T N 1.114 115.662 114.554 -0.010 0.000 3.829 25 T HA 0.248 4.598 4.350 -0.000 0.000 0.332 25 T C -0.911 173.766 174.700 -0.037 0.000 0.845 25 T CA -1.126 60.962 62.100 -0.020 0.000 1.010 25 T CB 0.419 69.275 68.868 -0.021 0.000 1.051 25 T HN 0.591 nan 8.240 nan 0.000 0.465 26 K N 2.735 123.115 120.400 -0.033 0.000 2.548 26 K HA -0.058 4.262 4.320 -0.000 0.000 0.277 26 K C 1.139 177.687 176.600 -0.086 0.000 1.001 26 K CA 0.449 56.707 56.287 -0.047 0.000 1.102 26 K CB 0.889 33.370 32.500 -0.031 0.000 0.848 26 K HN 0.962 nan 8.250 nan 0.000 0.487 27 R N 1.990 122.401 120.500 -0.148 0.000 2.493 27 R HA 0.121 4.461 4.340 -0.000 0.000 0.177 27 R C -0.213 175.923 176.300 -0.275 0.000 0.861 27 R CA -0.232 55.731 56.100 -0.229 0.000 1.083 27 R CB 0.155 30.254 30.300 -0.336 0.000 1.328 27 R HN 0.652 nan 8.270 nan 0.000 0.615 28 R N 0.710 120.997 120.500 -0.355 0.000 1.156 28 R HA -0.142 4.198 4.340 -0.000 0.000 0.422 28 R C -1.799 174.308 176.300 -0.321 0.000 1.346 28 R CA 0.330 56.297 56.100 -0.221 0.000 1.139 28 R CB -1.143 29.113 30.300 -0.073 0.000 3.355 28 R HN 0.185 nan 8.270 nan 0.000 0.502 29 F N 4.889 124.838 119.950 -0.001 0.000 2.432 29 F HA 0.689 5.216 4.527 -0.000 0.000 0.329 29 F C 0.717 176.514 175.800 -0.005 0.000 1.076 29 F CA -0.841 57.158 58.000 -0.002 0.000 1.018 29 F CB 1.221 40.221 39.000 -0.001 0.000 1.201 29 F HN 0.436 nan 8.300 nan 0.000 0.489 30 L N -0.210 121.117 121.223 0.173 0.000 2.409 30 L HA 0.805 5.145 4.340 -0.000 0.000 0.262 30 L C -2.844 174.064 176.870 0.064 0.000 0.992 30 L CA -2.346 52.548 54.840 0.089 0.000 0.817 30 L CB 1.088 43.172 42.059 0.041 0.000 1.350 30 L HN 0.296 nan 8.230 nan 0.000 0.411 31 P HA 0.129 nan 4.420 nan 0.000 0.272 31 P C 0.037 177.325 177.300 -0.019 0.000 1.243 31 P CA -0.363 62.744 63.100 0.012 0.000 0.803 31 P CB 0.519 32.222 31.700 0.005 0.000 0.974 32 N N -0.674 118.006 118.700 -0.032 0.000 2.124 32 N HA -0.009 4.731 4.740 -0.000 0.000 0.189 32 N C 0.002 175.345 175.510 -0.279 0.000 1.050 32 N CA 0.638 53.630 53.050 -0.096 0.000 0.848 32 N CB -0.605 37.882 38.487 0.000 0.000 1.027 32 N HN 0.252 nan 8.380 nan 0.000 0.435 33 L N -0.187 120.923 121.223 -0.188 0.000 0.707 33 L HA -0.256 4.084 4.340 -0.000 0.000 0.358 33 L C 0.318 176.904 176.870 -0.473 0.000 1.005 33 L CA 0.852 55.581 54.840 -0.184 0.000 1.219 33 L CB -0.746 41.248 42.059 -0.109 0.000 0.031 33 L HN 0.526 nan 8.230 nan 0.000 0.135 34 H N -0.346 118.753 119.070 0.048 0.000 3.723 34 H HA 0.130 4.686 4.556 -0.000 0.000 0.254 34 H C 0.382 175.729 175.328 0.030 0.000 1.097 34 H CA 0.708 56.778 56.048 0.035 0.000 1.170 34 H CB 0.677 30.463 29.762 0.039 0.000 1.378 34 H HN 0.991 nan 8.280 nan 0.000 0.834 35 S N 1.027 116.813 115.700 0.144 0.000 3.385 35 S HA -0.221 4.249 4.470 -0.000 0.000 0.613 35 S C -0.531 174.110 174.600 0.068 0.000 0.653 35 S CA 0.546 58.808 58.200 0.104 0.000 1.401 35 S CB -1.691 61.545 63.200 0.059 0.000 1.031 35 S HN 0.653 nan 8.310 nan 0.000 0.883 36 H N 2.903 121.927 119.070 -0.076 0.000 2.517 36 H HA 0.721 5.277 4.556 -0.000 0.000 0.346 36 H C 0.758 175.909 175.328 -0.295 0.000 1.222 36 H CA -0.982 54.871 56.048 -0.324 0.000 1.314 36 H CB 0.858 30.119 29.762 -0.836 0.000 1.609 36 H HN 0.569 nan 8.280 nan 0.000 0.571 37 R N 3.517 123.502 120.500 -0.860 0.000 3.752 37 R HA 0.116 4.456 4.340 -0.000 0.000 0.291 37 R C -1.020 175.219 176.300 -0.103 0.000 1.433 37 R CA -0.410 55.405 56.100 -0.475 0.000 1.518 37 R CB -1.083 28.816 30.300 -0.669 0.000 1.413 37 R HN 0.379 nan 8.270 nan 0.000 0.676 38 F N 0.416 120.593 119.950 0.378 0.000 2.506 38 F HA 0.027 4.554 4.527 -0.000 0.000 0.351 38 F C 1.057 177.264 175.800 0.679 0.000 1.136 38 F CA 0.140 58.446 58.000 0.509 0.000 1.298 38 F CB 0.465 39.653 39.000 0.313 0.000 1.145 38 F HN 0.209 nan 8.300 nan 0.000 0.593 39 W N 5.791 127.423 121.300 0.552 0.000 2.298 39 W HA 0.382 5.042 4.660 -0.000 0.000 0.327 39 W C 0.560 177.125 176.519 0.075 0.000 0.988 39 W CA -0.947 56.481 57.345 0.139 0.000 1.448 39 W CB 1.263 30.679 29.460 -0.072 0.000 1.243 39 W HN 0.517 nan 8.180 nan 0.000 0.388 40 V N 2.272 121.975 119.914 -0.351 0.000 2.453 40 V HA -0.282 3.838 4.120 -0.000 0.000 0.252 40 V C 1.809 177.531 176.094 -0.620 0.000 1.068 40 V CA 2.363 64.433 62.300 -0.384 0.000 1.070 40 V CB -0.509 31.142 31.823 -0.288 0.000 0.664 40 V HN 0.786 nan 8.190 nan 0.000 0.461 41 E N 0.876 120.241 120.200 -1.391 0.000 4.277 41 E HA -0.420 3.930 4.350 -0.000 0.000 0.189 41 E C 1.827 178.129 176.600 -0.496 0.000 1.264 41 E CA 3.273 59.041 56.400 -1.053 0.000 2.321 41 E CB -2.018 27.473 29.700 -0.348 0.000 1.841 41 E HN 0.971 nan 8.360 nan 0.000 0.373 42 S N 0.674 116.190 115.700 -0.305 0.000 2.370 42 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 42 S C 1.879 176.367 174.600 -0.187 0.000 1.033 42 S CA 2.045 60.138 58.200 -0.178 0.000 1.011 42 S CB -0.315 62.812 63.200 -0.122 0.000 0.852 42 S HN 0.459 nan 8.310 nan 0.000 0.457 43 E N 0.744 120.802 120.200 -0.236 0.000 2.502 43 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 43 E C -0.310 176.142 176.600 -0.246 0.000 1.062 43 E CA -0.064 56.227 56.400 -0.181 0.000 0.867 43 E CB -0.112 29.518 29.700 -0.117 0.000 0.888 43 E HN 0.293 nan 8.360 nan 0.000 0.510 44 K N 0.759 120.914 120.400 -0.410 0.000 3.278 44 K HA -0.220 4.100 4.320 -0.000 0.000 0.270 44 K C -0.826 175.537 176.600 -0.395 0.000 0.955 44 K CA 0.811 56.841 56.287 -0.428 0.000 0.723 44 K CB -1.014 31.414 32.500 -0.121 0.000 1.382 44 K HN 0.293 nan 8.250 nan 0.000 0.461 45 R N -0.408 119.674 120.500 -0.695 0.000 2.733 45 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 45 R C -1.328 174.903 176.300 -0.114 0.000 1.029 45 R CA -0.774 55.201 56.100 -0.208 0.000 0.888 45 R CB 0.884 31.162 30.300 -0.037 0.000 1.251 45 R HN 0.070 nan 8.270 nan 0.000 0.464 46 F N 3.066 123.184 119.950 0.280 0.000 2.293 46 F HA 0.260 4.787 4.527 -0.000 0.000 0.370 46 F C 0.098 176.034 175.800 0.227 0.000 1.090 46 F CA -0.935 57.281 58.000 0.360 0.000 1.133 46 F CB 1.686 40.904 39.000 0.363 0.000 1.360 46 F HN 0.213 nan 8.300 nan 0.000 0.489 47 V N 1.692 121.882 119.914 0.461 0.000 2.348 47 V HA 0.329 4.449 4.120 -0.000 0.000 0.270 47 V C 0.135 176.435 176.094 0.344 0.000 1.037 47 V CA -0.434 62.085 62.300 0.365 0.000 0.872 47 V CB 0.876 32.924 31.823 0.376 0.000 1.002 47 V HN 0.645 nan 8.190 nan 0.000 0.464 48 T N 7.533 122.232 114.554 0.242 0.000 2.729 48 T HA 0.588 4.938 4.350 -0.000 0.000 0.296 48 T C -0.469 174.347 174.700 0.194 0.000 0.928 48 T CA -0.263 61.938 62.100 0.168 0.000 1.045 48 T CB -0.214 68.691 68.868 0.063 0.000 0.902 48 T HN 0.673 nan 8.240 nan 0.000 0.500 49 L N 4.364 125.734 121.223 0.244 0.000 2.342 49 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 49 L C 0.564 177.547 176.870 0.189 0.000 1.008 49 L CA -1.323 53.649 54.840 0.220 0.000 0.818 49 L CB 1.886 44.092 42.059 0.246 0.000 1.296 49 L HN 0.531 nan 8.230 nan 0.000 0.427 50 R N 1.717 122.297 120.500 0.134 0.000 4.164 50 R HA 0.248 4.588 4.340 -0.000 0.000 0.195 50 R C -0.145 176.222 176.300 0.111 0.000 1.712 50 R CA -0.158 56.005 56.100 0.104 0.000 1.457 50 R CB -0.811 29.530 30.300 0.068 0.000 1.387 50 R HN 0.521 nan 8.270 nan 0.000 0.785 51 V N 0.225 120.240 119.914 0.168 0.000 4.373 51 V HA 0.297 4.417 4.120 -0.000 0.000 0.261 51 V C 0.454 176.614 176.094 0.111 0.000 0.886 51 V CA 0.232 62.633 62.300 0.169 0.000 0.736 51 V CB 0.207 32.207 31.823 0.295 0.000 1.107 51 V HN 0.776 nan 8.190 nan 0.000 0.347 52 S N -2.084 113.688 115.700 0.120 0.000 2.715 52 S HA 0.552 5.022 4.470 -0.000 0.000 0.290 52 S C -0.659 174.001 174.600 0.100 0.000 1.008 52 S CA -0.455 57.796 58.200 0.084 0.000 0.850 52 S CB 0.225 63.445 63.200 0.033 0.000 1.059 52 S HN 2.001 nan 8.310 nan 0.000 0.455 53 A N 2.857 125.747 122.820 0.116 0.000 2.613 53 A HA 0.390 4.710 4.320 -0.000 0.000 0.230 53 A C 1.504 179.123 177.584 0.059 0.000 1.051 53 A CA 1.314 53.410 52.037 0.097 0.000 0.754 53 A CB -0.378 18.681 19.000 0.098 0.000 0.979 53 A HN 1.999 nan 8.150 nan 0.000 0.510 54 K N 0.333 120.760 120.400 0.045 0.000 6.796 54 K HA -0.260 4.060 4.320 -0.000 0.000 0.469 54 K C 1.401 178.015 176.600 0.023 0.000 0.368 54 K CA 2.823 59.126 56.287 0.026 0.000 1.945 54 K CB -1.955 30.556 32.500 0.018 0.000 0.693 54 K HN 1.548 nan 8.250 nan 0.000 0.773 55 G N 0.901 109.720 108.800 0.030 0.000 2.501 55 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 55 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 55 G C 1.608 176.525 174.900 0.029 0.000 1.114 55 G CA 1.138 46.252 45.100 0.023 0.000 0.757 55 G HN 0.454 nan 8.290 nan 0.000 0.559 56 M N -0.831 118.805 119.600 0.059 0.000 2.357 56 M HA 0.160 4.640 4.480 -0.000 0.000 0.266 56 M C 2.685 179.003 176.300 0.030 0.000 1.095 56 M CA 0.416 55.770 55.300 0.090 0.000 1.156 56 M CB 0.165 32.843 32.600 0.129 0.000 1.365 56 M HN 0.094 nan 8.290 nan 0.000 0.447 57 R N -0.549 119.962 120.500 0.020 0.000 2.159 57 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 57 R C 1.909 178.198 176.300 -0.018 0.000 1.131 57 R CA 1.024 57.127 56.100 0.004 0.000 0.982 57 R CB -0.524 29.779 30.300 0.006 0.000 0.868 57 R HN 0.245 nan 8.270 nan 0.000 0.453 58 V N 1.169 121.065 119.914 -0.030 0.000 2.270 58 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 58 V C 2.207 178.248 176.094 -0.087 0.000 1.043 58 V CA 1.448 63.718 62.300 -0.051 0.000 1.014 58 V CB -0.360 31.432 31.823 -0.051 0.000 0.645 58 V HN 0.237 nan 8.190 nan 0.000 0.447 59 I N 0.763 121.252 120.570 -0.136 0.000 2.300 59 I HA -0.255 3.915 4.170 -0.000 0.000 0.252 59 I C 2.129 178.153 176.117 -0.155 0.000 1.119 59 I CA 1.810 62.968 61.300 -0.238 0.000 1.384 59 I CB -1.324 36.384 38.000 -0.487 0.000 1.062 59 I HN 0.384 nan 8.210 nan 0.000 0.426 60 D N 0.595 120.946 120.400 -0.083 0.000 2.120 60 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 60 D C 2.181 178.459 176.300 -0.036 0.000 0.972 60 D CA 1.015 54.992 54.000 -0.038 0.000 0.837 60 D CB -0.156 40.640 40.800 -0.007 0.000 0.989 60 D HN 0.276 nan 8.370 nan 0.000 0.469 61 K N 0.851 121.229 120.400 -0.037 0.000 2.026 61 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 61 K C 1.712 178.289 176.600 -0.038 0.000 1.048 61 K CA 1.268 57.537 56.287 -0.031 0.000 0.929 61 K CB 0.280 32.764 32.500 -0.027 0.000 0.713 61 K HN -0.020 nan 8.250 nan 0.000 0.439 62 K N -1.404 118.964 120.400 -0.054 0.000 2.107 62 K HA 0.240 4.560 4.320 -0.000 0.000 0.211 62 K C 0.188 176.747 176.600 -0.067 0.000 1.024 62 K CA 0.664 56.917 56.287 -0.058 0.000 0.953 62 K CB 0.402 32.862 32.500 -0.066 0.000 0.831 62 K HN 0.250 nan 8.250 nan 0.000 0.454 63 G N 0.111 108.853 108.800 -0.096 0.000 2.308 63 G HA2 0.142 4.102 3.960 -0.000 0.000 0.288 63 G HA3 0.142 4.102 3.960 -0.000 0.000 0.288 63 G C -0.217 174.588 174.900 -0.159 0.000 1.722 63 G CA -0.939 44.098 45.100 -0.105 0.000 0.924 63 G HN 0.065 nan 8.290 nan 0.000 0.732 64 I N 0.410 120.870 120.570 -0.183 0.000 2.800 64 I HA -0.038 4.132 4.170 -0.000 0.000 0.266 64 I C 1.686 177.674 176.117 -0.214 0.000 1.249 64 I CA 1.377 62.522 61.300 -0.258 0.000 1.458 64 I CB -0.041 37.837 38.000 -0.202 0.000 1.093 64 I HN 0.529 nan 8.210 nan 0.000 0.466 65 D N -0.614 119.693 120.400 -0.154 0.000 2.431 65 D HA 0.027 4.667 4.640 -0.000 0.000 0.227 65 D C 2.049 178.284 176.300 -0.109 0.000 1.030 65 D CA 0.872 54.797 54.000 -0.125 0.000 0.897 65 D CB 0.119 40.864 40.800 -0.091 0.000 1.058 65 D HN 0.258 nan 8.370 nan 0.000 0.500 66 T N 1.160 115.653 114.554 -0.102 0.000 2.867 66 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 66 T C 2.276 176.917 174.700 -0.098 0.000 1.057 66 T CA 0.523 62.574 62.100 -0.083 0.000 1.136 66 T CB 0.057 68.882 68.868 -0.072 0.000 0.874 66 T HN -0.058 nan 8.240 nan 0.000 0.466 67 V N 1.525 121.355 119.914 -0.140 0.000 2.255 67 V HA -0.033 4.087 4.120 -0.000 0.000 0.243 67 V C 2.416 178.405 176.094 -0.176 0.000 1.038 67 V CA 1.377 63.581 62.300 -0.160 0.000 1.008 67 V CB -0.595 31.096 31.823 -0.220 0.000 0.645 67 V HN 0.422 nan 8.190 nan 0.000 0.449 68 L N 0.205 121.280 121.223 -0.248 0.000 2.353 68 L HA -0.128 4.212 4.340 -0.000 0.000 0.220 68 L C 2.625 179.431 176.870 -0.106 0.000 1.133 68 L CA 0.941 55.589 54.840 -0.319 0.000 0.798 68 L CB -0.832 40.929 42.059 -0.496 0.000 0.922 68 L HN 0.374 nan 8.230 nan 0.000 0.445 69 A N 0.577 123.349 122.820 -0.079 0.000 1.865 69 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 69 A C 1.621 179.198 177.584 -0.012 0.000 1.191 69 A CA 1.431 53.450 52.037 -0.030 0.000 0.623 69 A CB -0.379 18.598 19.000 -0.039 0.000 0.826 69 A HN 0.515 nan 8.150 nan 0.000 0.444 70 E N -1.275 118.907 120.200 -0.031 0.000 4.505 70 E HA 0.339 4.689 4.350 -0.000 0.000 0.553 70 E C 0.933 177.534 176.600 0.001 0.000 1.022 70 E CA -0.261 56.130 56.400 -0.015 0.000 3.619 70 E CB -0.091 29.593 29.700 -0.028 0.000 2.034 70 E HN 0.148 nan 8.360 nan 0.000 0.479 71 L N 0.084 121.309 121.223 0.003 0.000 3.727 71 L HA -0.463 3.877 4.340 -0.000 0.000 0.053 71 L C 2.381 179.307 176.870 0.094 0.000 4.196 71 L CA 2.879 57.741 54.840 0.036 0.000 0.843 71 L CB -1.439 40.614 42.059 -0.011 0.000 3.418 71 L HN 0.858 nan 8.230 nan 0.000 0.804 72 R N 0.533 121.136 120.500 0.171 0.000 2.200 72 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 72 R C 1.927 178.276 176.300 0.082 0.000 1.127 72 R CA 1.979 58.182 56.100 0.173 0.000 0.989 72 R CB -0.365 30.093 30.300 0.264 0.000 0.869 72 R HN 0.545 nan 8.270 nan 0.000 0.459 73 A N 2.544 125.399 122.820 0.060 0.000 1.877 73 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 73 A C 2.169 179.769 177.584 0.027 0.000 1.186 73 A CA 1.481 53.538 52.037 0.032 0.000 0.620 73 A CB -0.530 18.480 19.000 0.018 0.000 0.822 73 A HN 0.605 nan 8.150 nan 0.000 0.443 74 R N -0.318 120.199 120.500 0.029 0.000 2.319 74 R HA 0.298 4.638 4.340 -0.000 0.000 0.204 74 R C 0.734 177.052 176.300 0.030 0.000 0.954 74 R CA 0.607 56.722 56.100 0.024 0.000 1.066 74 R CB -0.853 29.459 30.300 0.021 0.000 0.991 74 R HN 0.888 nan 8.270 nan 0.000 0.486 75 G N 1.347 110.171 108.800 0.039 0.000 2.462 75 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.283 75 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.283 75 G C -0.562 174.365 174.900 0.045 0.000 1.043 75 G CA 0.466 45.587 45.100 0.036 0.000 1.300 75 G HN 0.620 nan 8.290 nan 0.000 0.518 76 E N -0.147 120.099 120.200 0.076 0.000 2.396 76 E HA 0.700 5.050 4.350 -0.000 0.000 0.251 76 E C 1.406 178.068 176.600 0.104 0.000 0.949 76 E CA -0.592 55.860 56.400 0.088 0.000 0.834 76 E CB 0.963 30.726 29.700 0.105 0.000 1.309 76 E HN 0.512 nan 8.360 nan 0.000 0.405 77 K N -0.005 120.462 120.400 0.113 0.000 2.991 77 K HA 0.057 4.377 4.320 -0.000 0.000 0.338 77 K C -0.255 176.451 176.600 0.178 0.000 1.038 77 K CA 0.122 56.469 56.287 0.101 0.000 1.099 77 K CB -0.247 32.312 32.500 0.098 0.000 1.090 77 K HN 0.660 nan 8.250 nan 0.000 0.449 78 Y N 0.000 120.323 120.300 0.038 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.128 58.100 0.047 0.000 0.000 78 Y CB 0.000 38.489 38.460 0.049 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000