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 2wh4_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.321 176.300 0.036 0.000 0.893 2 R CA 0.000 56.122 56.100 0.037 0.000 0.921 2 R CB 0.000 30.317 30.300 0.028 0.000 0.687 3 V N 2.394 122.327 119.914 0.032 0.000 1.531 3 V HA -0.433 3.687 4.120 -0.000 0.000 0.035 3 V C 0.890 177.001 176.094 0.028 0.000 1.135 3 V CA 2.568 64.882 62.300 0.023 0.000 1.980 3 V CB -1.344 30.487 31.823 0.013 0.000 1.692 3 V HN 0.715 nan 8.190 nan 0.000 0.821 4 K N -1.000 119.429 120.400 0.048 0.000 2.676 4 K HA 0.505 4.825 4.320 -0.000 0.000 0.205 4 K C -0.033 176.648 176.600 0.135 0.000 1.084 4 K CA -0.226 56.097 56.287 0.059 0.000 1.057 4 K CB 0.330 32.852 32.500 0.037 0.000 0.791 4 K HN 0.328 nan 8.250 nan 0.000 0.484 5 M N 3.210 122.900 119.600 0.150 0.000 2.239 5 M HA 0.135 4.615 4.480 -0.000 0.000 0.348 5 M C -0.022 176.473 176.300 0.324 0.000 1.239 5 M CA 0.487 55.915 55.300 0.214 0.000 1.114 5 M CB -0.191 32.478 32.600 0.114 0.000 1.641 5 M HN 0.550 nan 8.290 nan 0.000 0.453 6 H N 0.226 119.323 119.070 0.044 0.000 3.017 6 H HA 0.346 4.902 4.556 -0.000 0.000 0.346 6 H C 0.495 175.815 175.328 -0.012 0.000 1.286 6 H CA -0.838 55.234 56.048 0.040 0.000 1.120 6 H CB -0.249 29.529 29.762 0.026 0.000 1.860 6 H HN 0.378 nan 8.280 nan 0.000 0.542 7 V N 0.218 120.142 119.914 0.016 0.000 2.256 7 V HA -0.392 3.728 4.120 -0.000 0.000 0.256 7 V C 0.679 176.683 176.094 -0.150 0.000 1.060 7 V CA 2.514 64.779 62.300 -0.058 0.000 1.081 7 V CB -1.465 30.353 31.823 -0.009 0.000 0.709 7 V HN 0.696 nan 8.190 nan 0.000 0.471 8 K N 1.047 121.307 120.400 -0.233 0.000 2.416 8 K HA 0.651 4.971 4.320 -0.000 0.000 0.244 8 K C 0.191 176.627 176.600 -0.272 0.000 1.044 8 K CA -0.549 55.614 56.287 -0.207 0.000 0.972 8 K CB 0.804 33.218 32.500 -0.143 0.000 1.286 8 K HN 0.689 nan 8.250 nan 0.000 0.500 9 K N -1.955 118.342 120.400 -0.173 0.000 1.911 9 K HA 0.312 4.632 4.320 -0.000 0.000 0.312 9 K C 0.934 177.477 176.600 -0.095 0.000 0.948 9 K CA -0.428 55.772 56.287 -0.145 0.000 0.568 9 K CB -0.286 32.145 32.500 -0.114 0.000 3.466 9 K HN 0.482 nan 8.250 nan 0.000 1.230 10 G N 1.747 110.506 108.800 -0.068 0.000 3.233 10 G HA2 0.083 4.043 3.960 -0.000 0.000 0.227 10 G HA3 0.083 4.043 3.960 -0.000 0.000 0.227 10 G C -0.117 174.758 174.900 -0.043 0.000 1.175 10 G CA 0.360 45.430 45.100 -0.050 0.000 0.781 10 G HN 0.630 nan 8.290 nan 0.000 0.542 11 D N -0.222 120.150 120.400 -0.047 0.000 2.403 11 D HA 0.355 4.995 4.640 -0.000 0.000 0.278 11 D C -0.014 176.267 176.300 -0.033 0.000 1.230 11 D CA -0.275 53.703 54.000 -0.037 0.000 1.062 11 D CB -0.161 40.617 40.800 -0.037 0.000 1.119 11 D HN -0.170 nan 8.370 nan 0.000 0.557 12 T N -0.648 113.891 114.554 -0.026 0.000 2.794 12 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 12 T C -0.307 174.382 174.700 -0.018 0.000 0.987 12 T CA -0.678 61.411 62.100 -0.019 0.000 0.993 12 T CB 0.923 69.784 68.868 -0.012 0.000 0.939 12 T HN 0.461 nan 8.240 nan 0.000 0.449 13 V N 1.766 121.671 119.914 -0.016 0.000 3.141 13 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 13 V C -1.199 174.895 176.094 0.001 0.000 1.157 13 V CA -1.325 60.969 62.300 -0.011 0.000 1.041 13 V CB 1.898 33.709 31.823 -0.019 0.000 1.071 13 V HN 0.660 nan 8.190 nan 0.000 0.441 14 L N 1.967 123.194 121.223 0.007 0.000 2.322 14 L HA 0.789 5.129 4.340 -0.000 0.000 0.281 14 L C -0.339 176.547 176.870 0.026 0.000 1.014 14 L CA -0.245 54.606 54.840 0.018 0.000 0.815 14 L CB 1.672 43.742 42.059 0.018 0.000 1.247 14 L HN 0.685 nan 8.230 nan 0.000 0.421 15 V N 4.804 124.740 119.914 0.038 0.000 2.732 15 V HA 0.631 4.751 4.120 -0.000 0.000 0.297 15 V C 0.849 176.976 176.094 0.054 0.000 1.060 15 V CA 0.634 62.964 62.300 0.051 0.000 1.038 15 V CB 1.387 33.254 31.823 0.074 0.000 1.003 15 V HN 1.016 nan 8.190 nan 0.000 0.481 16 A N 2.528 125.383 122.820 0.058 0.000 2.704 16 A HA 0.295 4.615 4.320 -0.000 0.000 0.260 16 A C 1.359 178.979 177.584 0.060 0.000 1.144 16 A CA 0.509 52.578 52.037 0.053 0.000 0.985 16 A CB -0.033 18.995 19.000 0.046 0.000 1.256 16 A HN 0.923 nan 8.150 nan 0.000 0.598 17 S N 0.221 115.966 115.700 0.075 0.000 2.173 17 S HA 0.300 4.770 4.470 -0.000 0.000 0.242 17 S C 1.382 176.028 174.600 0.076 0.000 1.408 17 S CA 1.286 59.535 58.200 0.082 0.000 2.463 17 S CB -0.826 62.433 63.200 0.099 0.000 0.355 17 S HN 1.107 nan 8.310 nan 0.000 0.349 18 G N 0.072 108.930 108.800 0.097 0.000 2.665 18 G HA2 0.292 4.252 3.960 -0.000 0.000 0.204 18 G HA3 0.292 4.252 3.960 -0.000 0.000 0.204 18 G C 0.867 175.822 174.900 0.092 0.000 1.883 18 G CA 0.287 45.436 45.100 0.081 0.000 0.734 18 G HN 0.643 nan 8.290 nan 0.000 0.811 19 K N -0.670 119.801 120.400 0.118 0.000 2.107 19 K HA -0.180 4.139 4.320 -0.000 0.000 0.211 19 K C 1.827 178.398 176.600 -0.049 0.000 1.049 19 K CA 1.873 58.190 56.287 0.049 0.000 0.927 19 K CB -0.330 32.239 32.500 0.114 0.000 0.714 19 K HN 0.395 nan 8.250 nan 0.000 0.452 20 Y N 0.815 121.125 120.300 0.016 0.000 2.461 20 Y HA 0.139 4.689 4.550 -0.000 0.000 0.277 20 Y C 0.082 175.991 175.900 0.014 0.000 1.182 20 Y CA -0.376 57.733 58.100 0.015 0.000 1.276 20 Y CB -0.048 38.422 38.460 0.016 0.000 1.087 20 Y HN -0.025 nan 8.280 nan 0.000 0.519 21 K N 1.124 121.598 120.400 0.123 0.000 2.548 21 K HA 0.108 4.428 4.320 -0.000 0.000 0.277 21 K C 1.288 177.922 176.600 0.056 0.000 1.001 21 K CA 1.456 57.789 56.287 0.078 0.000 1.102 21 K CB -0.284 32.246 32.500 0.049 0.000 0.848 21 K HN 0.512 nan 8.250 nan 0.000 0.487 22 G N 3.737 112.570 108.800 0.054 0.000 2.420 22 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 22 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 22 G C -0.143 174.783 174.900 0.044 0.000 1.117 22 G CA 0.128 45.251 45.100 0.039 0.000 0.657 22 G HN 0.696 nan 8.290 nan 0.000 0.512 23 R N 0.626 121.164 120.500 0.063 0.000 2.585 23 R HA 0.412 4.752 4.340 -0.000 0.000 0.275 23 R C 0.070 176.403 176.300 0.055 0.000 1.018 23 R CA 0.144 56.284 56.100 0.066 0.000 1.072 23 R CB 1.077 31.442 30.300 0.109 0.000 0.953 23 R HN 0.165 nan 8.270 nan 0.000 0.419 24 V N 1.853 121.791 119.914 0.039 0.000 2.612 24 V HA 0.655 4.775 4.120 -0.000 0.000 0.301 24 V C 0.727 176.836 176.094 0.025 0.000 1.046 24 V CA -0.164 62.153 62.300 0.027 0.000 0.946 24 V CB 1.862 33.696 31.823 0.018 0.000 1.003 24 V HN 0.997 nan 8.190 nan 0.000 0.459 25 G N 2.425 111.234 108.800 0.014 0.000 2.695 25 G HA2 0.497 4.457 3.960 -0.000 0.000 0.290 25 G HA3 0.497 4.457 3.960 -0.000 0.000 0.290 25 G C -0.866 174.032 174.900 -0.003 0.000 1.410 25 G CA -0.562 44.542 45.100 0.008 0.000 0.844 25 G HN 0.622 nan 8.290 nan 0.000 0.478 26 K N -0.817 119.579 120.400 -0.007 0.000 3.015 26 K HA 0.428 4.748 4.320 -0.000 0.000 0.340 26 K C 0.639 177.227 176.600 -0.021 0.000 1.002 26 K CA -0.386 55.893 56.287 -0.013 0.000 1.190 26 K CB 0.017 32.510 32.500 -0.011 0.000 1.241 26 K HN 0.223 nan 8.250 nan 0.000 0.507 27 V N 2.461 122.361 119.914 -0.024 0.000 2.788 27 V HA -0.053 4.067 4.120 -0.000 0.000 0.307 27 V C 0.927 177.000 176.094 -0.036 0.000 1.069 27 V CA 0.470 62.751 62.300 -0.032 0.000 1.173 27 V CB 0.605 32.410 31.823 -0.030 0.000 0.925 27 V HN 0.778 nan 8.190 nan 0.000 0.492 28 K N 1.567 121.940 120.400 -0.045 0.000 2.455 28 K HA 0.193 4.513 4.320 -0.000 0.000 0.206 28 K C -0.052 176.518 176.600 -0.050 0.000 1.027 28 K CA -0.550 55.707 56.287 -0.049 0.000 1.113 28 K CB 0.173 32.639 32.500 -0.057 0.000 0.850 28 K HN 0.616 nan 8.250 nan 0.000 0.503 29 E N 1.446 121.620 120.200 -0.044 0.000 1.757 29 E HA -0.187 4.163 4.350 -0.000 0.000 0.182 29 E C -0.020 176.558 176.600 -0.037 0.000 1.337 29 E CA 0.444 56.822 56.400 -0.038 0.000 0.563 29 E CB -1.627 28.054 29.700 -0.032 0.000 1.024 29 E HN 0.187 nan 8.360 nan 0.000 0.278 30 V N 2.531 122.421 119.914 -0.040 0.000 3.367 30 V HA -0.160 3.960 4.120 -0.000 0.000 0.304 30 V C 1.714 177.805 176.094 -0.005 0.000 1.131 30 V CA 0.069 62.358 62.300 -0.019 0.000 1.233 30 V CB 0.324 32.140 31.823 -0.012 0.000 1.021 30 V HN 0.481 nan 8.190 nan 0.000 0.497 31 L N 2.297 123.520 121.223 0.000 0.000 2.471 31 L HA 0.239 4.579 4.340 -0.000 0.000 0.186 31 L C -0.596 176.279 176.870 0.008 0.000 1.191 31 L CA 1.343 56.179 54.840 -0.007 0.000 0.835 31 L CB -1.962 40.083 42.059 -0.023 0.000 1.092 31 L HN 0.654 nan 8.230 nan 0.000 0.495 32 P HA 0.217 nan 4.420 nan 0.000 0.325 32 P C 0.568 177.853 177.300 -0.025 0.000 1.658 32 P CA 0.012 63.075 63.100 -0.063 0.000 1.429 32 P CB 0.509 32.116 31.700 -0.155 0.000 1.663 33 K N 1.332 121.732 120.400 -0.001 0.000 2.044 33 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 33 K C 1.464 178.080 176.600 0.028 0.000 1.049 33 K CA 1.491 57.785 56.287 0.012 0.000 0.927 33 K CB -0.346 32.159 32.500 0.008 0.000 0.713 33 K HN 0.241 nan 8.250 nan 0.000 0.443 34 K N -0.081 120.334 120.400 0.025 0.000 2.459 34 K HA -0.047 4.273 4.320 -0.000 0.000 0.193 34 K C -0.354 176.303 176.600 0.094 0.000 1.030 34 K CA 0.043 56.358 56.287 0.046 0.000 1.026 34 K CB -0.205 32.311 32.500 0.026 0.000 0.809 34 K HN 0.146 nan 8.250 nan 0.000 0.504 35 Y N 0.132 120.358 120.300 -0.123 0.000 3.057 35 Y HA -0.372 4.178 4.550 -0.000 0.000 0.192 35 Y C -0.547 175.226 175.900 -0.211 0.000 1.448 35 Y CA 0.146 58.108 58.100 -0.230 0.000 1.065 35 Y CB -1.386 36.922 38.460 -0.252 0.000 1.369 35 Y HN 0.233 nan 8.280 nan 0.000 0.460 36 A N 0.218 122.894 122.820 -0.238 0.000 2.504 36 A HA 0.962 5.282 4.320 -0.000 0.000 0.285 36 A C -0.120 177.379 177.584 -0.143 0.000 1.261 36 A CA -0.185 51.745 52.037 -0.178 0.000 0.741 36 A CB 1.157 20.122 19.000 -0.059 0.000 1.327 36 A HN 1.195 nan 8.150 nan 0.000 0.441 37 V N -3.846 116.010 119.914 -0.097 0.000 4.504 37 V HA 0.705 4.825 4.120 -0.000 0.000 0.298 37 V C 0.199 176.257 176.094 -0.060 0.000 1.446 37 V CA -0.403 61.851 62.300 -0.076 0.000 0.890 37 V CB 0.832 32.608 31.823 -0.079 0.000 1.281 37 V HN 0.825 nan 8.190 nan 0.000 0.461 38 I N -2.316 118.219 120.570 -0.058 0.000 4.272 38 I HA 0.235 4.405 4.170 -0.000 0.000 0.283 38 I C 1.291 177.370 176.117 -0.063 0.000 1.104 38 I CA 1.387 62.652 61.300 -0.059 0.000 1.336 38 I CB 0.962 38.933 38.000 -0.049 0.000 1.833 38 I HN 0.676 nan 8.210 nan 0.000 0.429 39 V N 2.492 122.376 119.914 -0.049 0.000 0.690 39 V HA -0.372 3.748 4.120 -0.000 0.000 0.092 39 V C 0.986 177.057 176.094 -0.037 0.000 0.775 39 V CA 2.302 64.579 62.300 -0.039 0.000 3.098 39 V CB -1.021 30.781 31.823 -0.036 0.000 0.186 39 V HN 0.549 nan 8.190 nan 0.000 0.077 40 E N 0.609 120.790 120.200 -0.032 0.000 2.743 40 E HA 0.328 4.678 4.350 -0.000 0.000 0.222 40 E C 0.443 177.028 176.600 -0.026 0.000 0.959 40 E CA 0.792 57.182 56.400 -0.017 0.000 1.198 40 E CB 0.922 30.630 29.700 0.015 0.000 1.100 40 E HN 0.891 nan 8.360 nan 0.000 0.518 41 G N 0.524 109.258 108.800 -0.110 0.000 2.510 41 G HA2 0.349 4.309 3.960 -0.000 0.000 0.280 41 G HA3 0.349 4.309 3.960 -0.000 0.000 0.280 41 G C 0.214 174.673 174.900 -0.734 0.000 1.386 41 G CA -0.310 44.573 45.100 -0.363 0.000 1.047 41 G HN -0.041 nan 8.290 nan 0.000 0.527 42 V N 0.296 119.176 119.914 -1.722 0.000 5.580 42 V HA -0.210 3.910 4.120 -0.000 0.000 0.301 42 V C -0.648 175.224 176.094 -0.370 0.000 0.703 42 V CA 0.745 62.464 62.300 -0.967 0.000 1.110 42 V CB -1.749 29.802 31.823 -0.454 0.000 1.297 42 V HN 0.708 nan 8.190 nan 0.000 0.440 43 N N 4.728 123.338 118.700 -0.151 0.000 2.342 43 N HA 0.847 5.587 4.740 -0.000 0.000 0.293 43 N C -0.579 174.960 175.510 0.049 0.000 1.026 43 N CA -0.614 52.431 53.050 -0.009 0.000 0.857 43 N CB 1.955 40.480 38.487 0.063 0.000 1.256 43 N HN 0.628 nan 8.380 nan 0.000 0.484 44 I N 0.645 121.233 120.570 0.031 0.000 2.730 44 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 44 I C -0.518 175.630 176.117 0.052 0.000 1.089 44 I CA -1.326 60.004 61.300 0.050 0.000 1.041 44 I CB 2.140 40.160 38.000 0.034 0.000 1.235 44 I HN 0.017 nan 8.210 nan 0.000 0.423 45 V N 5.175 125.137 119.914 0.079 0.000 2.583 45 V HA 0.260 4.380 4.120 -0.000 0.000 0.287 45 V C 0.559 176.691 176.094 0.063 0.000 1.051 45 V CA -0.204 62.163 62.300 0.112 0.000 1.010 45 V CB 1.169 33.109 31.823 0.195 0.000 0.988 45 V HN 0.757 nan 8.190 nan 0.000 0.478 46 K N 2.754 123.138 120.400 -0.026 0.000 4.085 46 K HA 0.410 4.730 4.320 -0.000 0.000 0.195 46 K C 0.376 176.855 176.600 -0.202 0.000 1.134 46 K CA -0.391 55.830 56.287 -0.110 0.000 1.809 46 K CB 0.138 32.544 32.500 -0.156 0.000 2.561 46 K HN 0.600 nan 8.250 nan 0.000 0.604 47 K N -0.775 119.391 120.400 -0.389 0.000 3.010 47 K HA 0.396 4.716 4.320 -0.000 0.000 0.205 47 K C -0.866 175.365 176.600 -0.615 0.000 1.704 47 K CA 0.202 56.250 56.287 -0.399 0.000 1.297 47 K CB -0.375 32.045 32.500 -0.133 0.000 2.032 47 K HN 0.540 nan 8.250 nan 0.000 0.573 48 A N 0.176 122.773 122.820 -0.372 0.000 2.435 48 A HA 0.228 4.548 4.320 -0.000 0.000 0.686 48 A C 0.425 177.930 177.584 -0.131 0.000 0.139 48 A CA 0.636 52.513 52.037 -0.267 0.000 0.030 48 A CB -1.297 17.480 19.000 -0.371 0.000 3.973 48 A HN 1.364 nan 8.150 nan 0.000 0.548 49 V N -1.511 118.368 119.914 -0.058 0.000 6.032 49 V HA 0.123 4.243 4.120 -0.000 0.000 0.972 49 V C 0.776 176.868 176.094 -0.004 0.000 2.690 49 V CA 0.794 63.089 62.300 -0.008 0.000 5.044 49 V CB -2.398 29.428 31.823 0.006 0.000 0.147 49 V HN 2.225 nan 8.190 nan 0.000 0.682 50 R N 0.549 121.043 120.500 -0.010 0.000 3.094 50 R HA -0.242 4.098 4.340 -0.000 0.000 0.701 50 R C 1.142 177.442 176.300 0.000 0.000 0.241 50 R CA 2.439 58.539 56.100 -0.000 0.000 2.143 50 R CB -1.056 29.259 30.300 0.024 0.000 0.669 50 R HN 0.537 nan 8.270 nan 0.000 0.682 51 V N 0.798 120.714 119.914 0.004 0.000 3.563 51 V HA 0.066 4.186 4.120 -0.000 0.000 0.299 51 V C -0.196 175.896 176.094 -0.004 0.000 1.290 51 V CA 0.903 63.202 62.300 -0.001 0.000 1.201 51 V CB -1.122 30.700 31.823 -0.001 0.000 1.045 51 V HN 0.717 nan 8.190 nan 0.000 0.425 52 S N -2.350 113.350 115.700 -0.001 0.000 3.091 52 S HA 0.040 4.510 4.470 -0.000 0.000 0.241 52 S C -3.229 171.376 174.600 0.007 0.000 0.549 52 S CA -1.112 57.087 58.200 -0.002 0.000 0.659 52 S CB -0.426 62.765 63.200 -0.015 0.000 0.828 52 S HN 0.067 nan 8.310 nan 0.000 0.660 53 P HA 0.053 nan 4.420 nan 0.000 0.208 53 P C -0.073 177.253 177.300 0.045 0.000 1.341 53 P CA 0.428 63.553 63.100 0.042 0.000 1.235 53 P CB -0.317 31.413 31.700 0.049 0.000 1.764 54 K N 3.098 123.523 120.400 0.042 0.000 2.489 54 K HA 0.010 4.330 4.320 -0.000 0.000 0.278 54 K C -0.227 176.438 176.600 0.108 0.000 1.000 54 K CA 0.220 56.475 56.287 -0.054 0.000 1.012 54 K CB -0.078 32.380 32.500 -0.071 0.000 0.903 54 K HN 0.219 nan 8.250 nan 0.000 0.485 55 Y N -0.164 120.140 120.300 0.006 0.000 2.498 55 Y HA -0.318 4.232 4.550 -0.000 0.000 0.185 55 Y C -1.705 174.203 175.900 0.013 0.000 1.692 55 Y CA -0.041 58.064 58.100 0.009 0.000 1.425 55 Y CB -1.464 37.000 38.460 0.007 0.000 2.071 55 Y HN 0.626 nan 8.280 nan 0.000 0.253 56 P HA -0.224 nan 4.420 nan 0.000 0.220 56 P C 0.052 177.416 177.300 0.107 0.000 1.155 56 P CA 2.958 66.125 63.100 0.112 0.000 0.880 56 P CB 0.121 31.878 31.700 0.096 0.000 0.790 57 Q N -5.342 114.536 119.800 0.130 0.000 2.611 57 Q HA 0.438 4.778 4.340 -0.000 0.000 0.365 57 Q C 0.608 176.673 176.000 0.109 0.000 0.660 57 Q CA -0.113 55.756 55.803 0.111 0.000 0.950 57 Q CB -0.182 28.623 28.738 0.111 0.000 1.130 57 Q HN -0.011 nan 8.270 nan 0.000 0.492 58 G N -0.930 107.907 108.800 0.062 0.000 2.944 58 G HA2 0.516 4.476 3.960 -0.000 0.000 0.223 58 G HA3 0.516 4.476 3.960 -0.000 0.000 0.223 58 G C 0.163 175.052 174.900 -0.018 0.000 1.071 58 G CA 0.288 45.401 45.100 0.022 0.000 0.806 58 G HN 0.866 nan 8.290 nan 0.000 0.538 59 G N -1.000 107.798 108.800 -0.003 0.000 3.187 59 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.682 59 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.682 59 G C -0.428 174.445 174.900 -0.044 0.000 1.266 59 G CA -0.570 44.531 45.100 0.001 0.000 0.902 59 G HN 0.173 nan 8.290 nan 0.000 0.589 60 F N 1.780 121.735 119.950 0.008 0.000 2.784 60 F HA 0.275 4.802 4.527 -0.000 0.000 0.323 60 F C 2.314 178.120 175.800 0.009 0.000 1.085 60 F CA -0.379 57.627 58.000 0.009 0.000 1.196 60 F CB 0.300 39.307 39.000 0.011 0.000 1.053 60 F HN 0.445 nan 8.300 nan 0.000 0.578 61 I N 0.525 121.205 120.570 0.182 0.000 2.208 61 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 61 I C 0.122 176.295 176.117 0.094 0.000 1.097 61 I CA 1.361 62.732 61.300 0.119 0.000 1.363 61 I CB -1.038 37.003 38.000 0.069 0.000 1.051 61 I HN 0.090 nan 8.210 nan 0.000 0.413 62 E N 1.074 121.304 120.200 0.051 0.000 7.284 62 E HA -0.162 4.188 4.350 -0.000 0.000 0.335 62 E C 0.251 176.858 176.600 0.011 0.000 0.856 62 E CA 0.310 56.718 56.400 0.014 0.000 1.267 62 E CB -0.561 29.151 29.700 0.021 0.000 0.931 62 E HN 0.332 nan 8.360 nan 0.000 0.275 63 K N 1.733 122.129 120.400 -0.008 0.000 2.171 63 K HA -0.024 4.296 4.320 -0.000 0.000 0.248 63 K C 0.391 176.978 176.600 -0.022 0.000 1.068 63 K CA 0.418 56.696 56.287 -0.014 0.000 0.777 63 K CB 0.168 32.654 32.500 -0.023 0.000 1.061 63 K HN 0.372 nan 8.250 nan 0.000 0.535 64 E N -0.500 119.679 120.200 -0.036 0.000 2.345 64 E HA 0.347 4.697 4.350 -0.000 0.000 0.259 64 E C -0.851 175.710 176.600 -0.065 0.000 1.117 64 E CA -0.284 56.078 56.400 -0.063 0.000 0.913 64 E CB 1.073 30.732 29.700 -0.069 0.000 1.057 64 E HN 0.536 nan 8.360 nan 0.000 0.432 65 A N 2.231 124.996 122.820 -0.092 0.000 2.355 65 A HA 0.561 4.881 4.320 -0.000 0.000 0.317 65 A C -1.934 175.610 177.584 -0.067 0.000 1.094 65 A CA -1.609 50.386 52.037 -0.070 0.000 0.764 65 A CB 0.643 19.605 19.000 -0.064 0.000 1.230 65 A HN 0.442 nan 8.150 nan 0.000 0.448 66 P HA -0.262 nan 4.420 nan 0.000 0.224 66 P C 0.157 177.439 177.300 -0.029 0.000 0.837 66 P CA 2.124 65.208 63.100 -0.027 0.000 1.060 66 P CB -0.175 31.524 31.700 -0.002 0.000 0.717 67 L N -3.893 117.327 121.223 -0.005 0.000 2.492 67 L HA -0.164 4.176 4.340 -0.000 0.000 0.539 67 L C 0.078 176.982 176.870 0.058 0.000 1.002 67 L CA 0.432 55.283 54.840 0.018 0.000 1.255 67 L CB -1.078 40.962 42.059 -0.031 0.000 1.655 67 L HN 0.382 nan 8.230 nan 0.000 0.843 68 H N 5.251 124.338 119.070 0.028 0.000 3.070 68 H HA 0.179 4.735 4.556 -0.000 0.000 0.313 68 H C 1.241 176.596 175.328 0.045 0.000 0.997 68 H CA 0.746 56.839 56.048 0.075 0.000 1.438 68 H CB 1.133 30.959 29.762 0.107 0.000 1.455 68 H HN 0.837 nan 8.280 nan 0.000 0.575 69 A N 3.939 126.526 122.820 -0.388 0.000 2.292 69 A HA -0.123 4.197 4.320 -0.000 0.000 0.209 69 A C 2.165 179.702 177.584 -0.078 0.000 1.209 69 A CA 1.379 53.214 52.037 -0.337 0.000 0.746 69 A CB -0.244 18.291 19.000 -0.776 0.000 0.764 69 A HN 0.652 nan 8.150 nan 0.000 0.492 70 S N -1.003 114.787 115.700 0.149 0.000 2.497 70 S HA 0.017 4.487 4.470 -0.000 0.000 0.221 70 S C 1.823 176.542 174.600 0.198 0.000 1.037 70 S CA 0.367 58.740 58.200 0.289 0.000 0.920 70 S CB -0.101 63.426 63.200 0.545 0.000 0.800 70 S HN 0.512 nan 8.310 nan 0.000 0.505 71 K N 1.872 122.389 120.400 0.195 0.000 2.097 71 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 71 K C 1.281 177.927 176.600 0.077 0.000 1.049 71 K CA 0.989 57.350 56.287 0.123 0.000 0.933 71 K CB -1.283 31.287 32.500 0.116 0.000 0.717 71 K HN 0.537 nan 8.250 nan 0.000 0.442 72 V N 0.036 119.983 119.914 0.054 0.000 2.953 72 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 72 V C 0.031 176.139 176.094 0.023 0.000 1.073 72 V CA -0.862 61.454 62.300 0.027 0.000 1.064 72 V CB 0.798 32.620 31.823 -0.002 0.000 1.047 72 V HN 0.129 nan 8.190 nan 0.000 0.478 73 R N 2.685 123.193 120.500 0.015 0.000 2.651 73 R HA 0.521 4.861 4.340 -0.000 0.000 0.278 73 R C -2.774 173.525 176.300 -0.000 0.000 1.010 73 R CA -1.819 54.287 56.100 0.011 0.000 0.896 73 R CB 2.736 33.049 30.300 0.021 0.000 1.211 73 R HN 0.612 nan 8.270 nan 0.000 0.456 74 P HA 0.099 nan 4.420 nan 0.000 0.281 74 P C -0.476 176.821 177.300 -0.005 0.000 1.274 74 P CA 0.146 63.238 63.100 -0.013 0.000 0.794 74 P CB 1.134 32.825 31.700 -0.015 0.000 1.201 75 I N -2.594 117.972 120.570 -0.007 0.000 2.718 75 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 75 I C -2.080 174.034 176.117 -0.004 0.000 1.680 75 I CA -0.237 61.061 61.300 -0.003 0.000 1.068 75 I CB 0.611 38.611 38.000 -0.000 0.000 1.544 75 I HN 0.594 nan 8.210 nan 0.000 0.443 76 C N 7.419 126.718 119.300 -0.002 0.000 3.276 76 C HA 0.469 4.929 4.460 -0.000 0.000 0.394 76 C C -2.543 172.446 174.990 -0.001 0.000 1.065 76 C CA -0.160 58.856 59.018 -0.003 0.000 1.159 76 C CB 1.971 29.709 27.740 -0.005 0.000 1.527 76 C HN 0.784 nan 8.230 nan 0.000 0.571 77 P HA -0.098 nan 4.420 nan 0.000 0.014 77 P C -0.049 177.251 177.300 0.000 0.000 0.564 77 P CA 2.262 65.362 63.100 -0.001 0.000 1.034 77 P CB -0.703 30.996 31.700 -0.002 0.000 1.907 78 A N -2.683 120.137 122.820 0.001 0.000 4.054 78 A HA 0.301 4.621 4.320 -0.000 0.000 0.150 78 A C 0.584 178.170 177.584 0.003 0.000 1.242 78 A CA -0.077 51.961 52.037 0.002 0.000 1.168 78 A CB -0.945 18.056 19.000 0.002 0.000 1.271 78 A HN 0.524 nan 8.150 nan 0.000 0.615 79 C N -1.468 117.834 119.300 0.004 0.000 3.015 79 C HA 0.851 5.311 4.460 -0.000 0.000 0.161 79 C C 2.254 177.247 174.990 0.006 0.000 2.859 79 C CA 0.975 59.997 59.018 0.006 0.000 1.951 79 C CB 0.049 27.793 27.740 0.007 0.000 3.072 79 C HN 2.297 nan 8.230 nan 0.000 0.388 80 G N 0.066 108.872 108.800 0.009 0.000 2.666 80 G HA2 0.050 4.010 3.960 -0.000 0.000 0.215 80 G HA3 0.050 4.010 3.960 -0.000 0.000 0.215 80 G C 0.216 175.121 174.900 0.009 0.000 1.294 80 G CA 0.857 45.963 45.100 0.010 0.000 0.811 80 G HN 1.074 nan 8.290 nan 0.000 0.594 81 K N 0.506 120.912 120.400 0.010 0.000 6.419 81 K HA -0.145 4.175 4.320 -0.000 0.000 0.697 81 K C -2.232 174.374 176.600 0.010 0.000 2.234 81 K CA 0.010 56.303 56.287 0.010 0.000 1.630 81 K CB -0.334 32.170 32.500 0.007 0.000 1.843 81 K HN 0.206 nan 8.250 nan 0.000 0.295 82 P HA -0.091 nan 4.420 nan 0.000 0.282 82 P C 0.062 177.368 177.300 0.010 0.000 1.273 82 P CA -0.016 63.092 63.100 0.014 0.000 0.809 82 P CB 0.421 32.132 31.700 0.018 0.000 1.246 83 T N -2.476 112.085 114.554 0.011 0.000 2.901 83 T HA 0.666 5.016 4.350 -0.000 0.000 0.293 83 T C -0.741 173.965 174.700 0.010 0.000 1.084 83 T CA -0.872 61.233 62.100 0.007 0.000 1.008 83 T CB 1.331 70.200 68.868 0.002 0.000 1.170 83 T HN 0.214 nan 8.240 nan 0.000 0.509 84 R N 0.652 121.157 120.500 0.008 0.000 2.869 84 R HA 0.772 5.112 4.340 -0.000 0.000 0.263 84 R C -1.416 174.890 176.300 0.010 0.000 1.066 84 R CA -1.024 55.082 56.100 0.010 0.000 0.960 84 R CB 2.376 32.682 30.300 0.011 0.000 1.221 84 R HN 0.519 nan 8.270 nan 0.000 0.474 85 V N 1.397 121.318 119.914 0.012 0.000 2.495 85 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 85 V C -0.141 175.964 176.094 0.017 0.000 1.031 85 V CA -0.776 61.532 62.300 0.013 0.000 0.871 85 V CB 1.755 33.586 31.823 0.013 0.000 0.988 85 V HN 0.595 nan 8.190 nan 0.000 0.432 86 R N 2.556 123.068 120.500 0.020 0.000 2.832 86 R HA 0.446 4.786 4.340 -0.000 0.000 0.271 86 R C 1.186 177.509 176.300 0.038 0.000 0.996 86 R CA -0.649 55.468 56.100 0.028 0.000 0.977 86 R CB 1.868 32.183 30.300 0.024 0.000 1.168 86 R HN 0.839 nan 8.270 nan 0.000 0.482 87 K N 1.444 121.879 120.400 0.058 0.000 1.965 87 K HA -0.092 4.228 4.320 -0.000 0.000 0.214 87 K C 0.169 176.824 176.600 0.091 0.000 1.046 87 K CA 1.302 57.638 56.287 0.081 0.000 0.944 87 K CB -0.039 32.544 32.500 0.139 0.000 0.726 87 K HN 0.550 nan 8.250 nan 0.000 0.441 88 K N -2.371 118.099 120.400 0.117 0.000 3.533 88 K HA -0.161 4.159 4.320 -0.000 0.000 0.289 88 K C -0.626 176.105 176.600 0.217 0.000 1.317 88 K CA 0.893 57.249 56.287 0.115 0.000 0.967 88 K CB -1.896 30.646 32.500 0.069 0.000 1.323 88 K HN 0.418 nan 8.250 nan 0.000 0.477 89 F N -0.438 119.511 119.950 -0.001 0.000 2.985 89 F HA -0.253 4.274 4.527 -0.000 0.000 0.303 89 F C 0.803 176.602 175.800 -0.001 0.000 0.976 89 F CA 1.906 59.906 58.000 -0.001 0.000 1.013 89 F CB -1.028 37.971 39.000 -0.001 0.000 1.060 89 F HN 0.377 nan 8.300 nan 0.000 0.780 90 L N -4.717 116.484 121.223 -0.037 0.000 1.408 90 L HA -0.009 4.331 4.340 -0.000 0.000 0.502 90 L C 0.573 177.430 176.870 -0.021 0.000 0.766 90 L CA 0.266 55.068 54.840 -0.063 0.000 2.513 90 L CB -0.883 41.159 42.059 -0.029 0.000 1.102 90 L HN 0.045 nan 8.230 nan 0.000 0.574 91 E N 1.683 121.891 120.200 0.013 0.000 3.158 91 E HA 0.503 4.853 4.350 -0.000 0.000 0.260 91 E C -0.564 176.046 176.600 0.016 0.000 0.630 91 E CA -0.021 56.387 56.400 0.013 0.000 1.795 91 E CB 0.582 30.294 29.700 0.021 0.000 1.938 91 E HN 0.393 nan 8.360 nan 0.000 0.442 92 N N -0.059 118.652 118.700 0.018 0.000 4.036 92 N HA 0.120 4.860 4.740 -0.000 0.000 0.178 92 N C -1.225 174.292 175.510 0.012 0.000 1.378 92 N CA 0.205 53.265 53.050 0.017 0.000 0.851 92 N CB 0.083 38.576 38.487 0.011 0.000 1.714 92 N HN 0.386 nan 8.380 nan 0.000 0.771 93 G N 1.213 110.022 108.800 0.015 0.000 2.667 93 G HA2 0.623 4.583 3.960 -0.000 0.000 0.310 93 G HA3 0.623 4.583 3.960 -0.000 0.000 0.310 93 G C -0.854 174.050 174.900 0.007 0.000 1.259 93 G CA -0.777 44.328 45.100 0.008 0.000 1.019 93 G HN 0.458 nan 8.290 nan 0.000 0.496 94 K N 0.911 121.311 120.400 0.001 0.000 2.389 94 K HA 0.458 4.778 4.320 -0.000 0.000 0.261 94 K C -0.373 176.227 176.600 0.000 0.000 1.014 94 K CA -0.739 55.548 56.287 0.000 0.000 0.920 94 K CB 1.942 34.439 32.500 -0.005 0.000 1.149 94 K HN 0.191 nan 8.250 nan 0.000 0.444 95 K N 3.172 123.574 120.400 0.004 0.000 2.168 95 K HA 0.269 4.589 4.320 -0.000 0.000 0.258 95 K C 0.458 177.059 176.600 0.002 0.000 1.010 95 K CA -0.400 55.889 56.287 0.003 0.000 0.929 95 K CB 0.807 33.310 32.500 0.004 0.000 0.998 95 K HN 0.526 nan 8.250 nan 0.000 0.479 96 I N 0.574 121.145 120.570 0.001 0.000 5.395 96 I HA 0.160 4.330 4.170 -0.000 0.000 0.168 96 I C 0.487 176.606 176.117 0.003 0.000 1.421 96 I CA -0.612 60.689 61.300 0.001 0.000 1.273 96 I CB 0.033 38.033 38.000 -0.000 0.000 1.691 96 I HN 0.279 nan 8.210 nan 0.000 0.777 97 R N 0.635 121.137 120.500 0.003 0.000 2.396 97 R HA 0.451 4.791 4.340 -0.000 0.000 0.292 97 R C -1.278 175.024 176.300 0.003 0.000 1.240 97 R CA -0.571 55.532 56.100 0.004 0.000 1.270 97 R CB -0.180 30.123 30.300 0.006 0.000 1.108 97 R HN 0.377 nan 8.270 nan 0.000 0.573 98 V N 3.165 123.080 119.914 0.002 0.000 6.496 98 V HA -0.329 3.791 4.120 -0.000 0.000 0.336 98 V C -0.233 175.861 176.094 -0.000 0.000 0.472 98 V CA 1.108 63.408 62.300 0.001 0.000 0.692 98 V CB -2.639 29.185 31.823 0.001 0.000 0.328 98 V HN 0.839 nan 8.190 nan 0.000 0.921 99 C N -1.286 118.013 119.300 -0.000 0.000 3.227 99 C HA 0.996 5.456 4.460 -0.000 0.000 0.370 99 C C 0.154 175.143 174.990 -0.001 0.000 2.154 99 C CA -0.214 58.803 59.018 -0.001 0.000 1.130 99 C CB 1.264 29.003 27.740 -0.001 0.000 2.494 99 C HN 2.024 nan 8.230 nan 0.000 0.413 100 A N 0.338 123.157 122.820 -0.002 0.000 2.599 100 A HA 0.750 5.070 4.320 -0.000 0.000 0.294 100 A C -0.679 176.903 177.584 -0.003 0.000 1.055 100 A CA 0.371 52.407 52.037 -0.002 0.000 0.683 100 A CB 1.058 20.057 19.000 -0.001 0.000 1.278 100 A HN 1.270 nan 8.150 nan 0.000 0.412 101 K N -1.539 118.859 120.400 -0.003 0.000 1.394 101 K HA 0.000 4.320 4.320 -0.000 0.000 0.710 101 K C -0.068 176.526 176.600 -0.010 0.000 1.860 101 K CA 1.463 57.746 56.287 -0.006 0.000 1.178 101 K CB -1.102 31.394 32.500 -0.006 0.000 2.111 101 K HN 2.817 nan 8.250 nan 0.000 0.526 102 C N 0.000 119.292 119.300 -0.014 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568