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 2wrj_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE CGGALDT 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 0.000 176.316 176.300 0.026 0.000 0.893 2 R CA 0.000 56.113 56.100 0.021 0.000 0.921 2 R CB 0.000 30.309 30.300 0.015 0.000 0.687 3 V N 3.788 123.719 119.914 0.029 0.000 3.191 3 V HA -0.400 3.720 4.120 -0.000 0.000 0.181 3 V C 1.454 177.578 176.094 0.051 0.000 0.444 3 V CA 2.416 64.734 62.300 0.032 0.000 1.114 3 V CB -1.473 30.360 31.823 0.017 0.000 1.275 3 V HN 0.792 nan 8.190 nan 0.000 1.153 4 K N -0.907 119.537 120.400 0.074 0.000 2.367 4 K HA 0.341 4.661 4.320 -0.000 0.000 0.194 4 K C 0.739 177.488 176.600 0.247 0.000 1.027 4 K CA -0.001 56.366 56.287 0.133 0.000 1.075 4 K CB 0.300 32.870 32.500 0.118 0.000 0.845 4 K HN 0.525 nan 8.250 nan 0.000 0.529 5 M N 2.074 121.762 119.600 0.147 0.000 2.240 5 M HA 0.064 4.544 4.480 -0.000 0.000 0.317 5 M C -0.270 176.165 176.300 0.225 0.000 1.087 5 M CA 0.500 55.852 55.300 0.087 0.000 1.176 5 M CB -0.007 32.606 32.600 0.021 0.000 1.439 5 M HN 0.388 nan 8.290 nan 0.000 0.452 6 H N -2.799 116.335 119.070 0.108 0.000 2.987 6 H HA 0.338 4.894 4.556 -0.000 0.000 0.316 6 H C 0.298 175.664 175.328 0.064 0.000 1.380 6 H CA -1.134 54.990 56.048 0.127 0.000 1.160 6 H CB 0.015 29.936 29.762 0.265 0.000 1.865 6 H HN 0.305 nan 8.280 nan 0.000 0.521 7 V N -0.970 119.059 119.914 0.193 0.000 2.351 7 V HA -0.433 3.687 4.120 -0.000 0.000 0.245 7 V C 0.677 176.792 176.094 0.035 0.000 1.059 7 V CA 2.490 64.852 62.300 0.103 0.000 1.105 7 V CB -1.300 30.595 31.823 0.120 0.000 0.845 7 V HN 0.786 nan 8.190 nan 0.000 0.477 8 K N 0.291 120.709 120.400 0.030 0.000 2.450 8 K HA 0.709 5.029 4.320 -0.000 0.000 0.248 8 K C -0.059 176.490 176.600 -0.084 0.000 1.056 8 K CA -0.737 55.540 56.287 -0.017 0.000 0.974 8 K CB 0.833 33.337 32.500 0.008 0.000 1.334 8 K HN 0.668 nan 8.250 nan 0.000 0.516 9 K N -1.926 118.439 120.400 -0.059 0.000 2.128 9 K HA 0.471 4.791 4.320 -0.000 0.000 0.254 9 K C -0.138 176.437 176.600 -0.042 0.000 0.872 9 K CA -1.097 55.147 56.287 -0.071 0.000 0.733 9 K CB 0.057 32.519 32.500 -0.065 0.000 1.521 9 K HN 0.479 nan 8.250 nan 0.000 0.406 10 G N 1.626 110.404 108.800 -0.037 0.000 3.008 10 G HA2 0.315 4.275 3.960 -0.000 0.000 0.272 10 G HA3 0.315 4.275 3.960 -0.000 0.000 0.272 10 G C -0.861 174.028 174.900 -0.019 0.000 0.764 10 G CA 0.433 45.517 45.100 -0.026 0.000 2.029 10 G HN 0.621 nan 8.290 nan 0.000 0.587 11 D N -1.134 119.256 120.400 -0.017 0.000 3.057 11 D HA 0.388 5.028 4.640 -0.000 0.000 0.328 11 D C -0.300 175.995 176.300 -0.009 0.000 1.317 11 D CA -0.588 53.405 54.000 -0.012 0.000 0.973 11 D CB 0.246 41.039 40.800 -0.011 0.000 1.424 11 D HN -0.069 nan 8.370 nan 0.000 0.569 12 T N -0.236 114.315 114.554 -0.005 0.000 2.897 12 T HA 0.586 4.936 4.350 -0.000 0.000 0.294 12 T C -0.562 174.138 174.700 0.000 0.000 1.004 12 T CA -0.346 61.753 62.100 -0.002 0.000 1.106 12 T CB 1.059 69.927 68.868 0.000 0.000 0.949 12 T HN 0.414 nan 8.240 nan 0.000 0.520 13 V N 2.555 122.470 119.914 0.003 0.000 3.253 13 V HA 0.724 4.844 4.120 -0.000 0.000 0.300 13 V C -1.886 174.214 176.094 0.010 0.000 1.398 13 V CA -1.004 61.299 62.300 0.006 0.000 1.067 13 V CB 2.448 34.274 31.823 0.004 0.000 1.102 13 V HN 0.731 nan 8.190 nan 0.000 0.455 14 L N 2.532 123.763 121.223 0.013 0.000 2.341 14 L HA 0.756 5.096 4.340 -0.000 0.000 0.278 14 L C -0.855 176.027 176.870 0.021 0.000 1.005 14 L CA -0.099 54.752 54.840 0.017 0.000 0.818 14 L CB 1.853 43.922 42.059 0.016 0.000 1.259 14 L HN 0.420 nan 8.230 nan 0.000 0.418 15 V N 5.656 125.588 119.914 0.030 0.000 2.408 15 V HA 0.476 4.596 4.120 -0.000 0.000 0.267 15 V C 1.021 177.138 176.094 0.039 0.000 1.047 15 V CA 0.379 62.702 62.300 0.037 0.000 0.937 15 V CB 0.752 32.611 31.823 0.060 0.000 0.999 15 V HN 0.970 nan 8.190 nan 0.000 0.472 16 A N 3.619 126.457 122.820 0.030 0.000 2.545 16 A HA 0.353 4.673 4.320 -0.000 0.000 0.277 16 A C 1.492 179.092 177.584 0.025 0.000 1.301 16 A CA 0.408 52.460 52.037 0.024 0.000 0.935 16 A CB -0.016 18.993 19.000 0.015 0.000 1.093 16 A HN 0.838 nan 8.150 nan 0.000 0.519 17 S N -0.454 115.270 115.700 0.040 0.000 2.118 17 S HA 0.507 4.977 4.470 -0.000 0.000 0.175 17 S C 1.321 175.951 174.600 0.049 0.000 1.365 17 S CA 0.719 58.945 58.200 0.043 0.000 1.837 17 S CB -0.529 62.707 63.200 0.060 0.000 0.537 17 S HN 0.625 nan 8.310 nan 0.000 0.374 18 G N 0.073 108.917 108.800 0.073 0.000 2.487 18 G HA2 0.261 4.221 3.960 -0.000 0.000 0.212 18 G HA3 0.261 4.221 3.960 -0.000 0.000 0.212 18 G C 0.991 175.933 174.900 0.071 0.000 1.988 18 G CA -0.104 45.033 45.100 0.061 0.000 0.724 18 G HN 0.552 nan 8.290 nan 0.000 0.755 19 K N -0.563 119.899 120.400 0.105 0.000 2.144 19 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 19 K C 0.320 176.842 176.600 -0.131 0.000 1.047 19 K CA 1.492 57.799 56.287 0.033 0.000 0.927 19 K CB -0.236 32.373 32.500 0.183 0.000 0.716 19 K HN 0.390 nan 8.250 nan 0.000 0.454 20 Y N 0.483 120.784 120.300 0.001 0.000 2.602 20 Y HA 0.188 4.738 4.550 -0.000 0.000 0.373 20 Y C -0.107 175.793 175.900 0.000 0.000 0.960 20 Y CA -1.012 57.087 58.100 -0.000 0.000 1.281 20 Y CB 0.494 38.954 38.460 -0.000 0.000 1.308 20 Y HN -0.311 nan 8.280 nan 0.000 0.595 21 K N 2.078 122.522 120.400 0.072 0.000 2.079 21 K HA 0.255 4.575 4.320 -0.000 0.000 0.255 21 K C 0.363 176.986 176.600 0.038 0.000 1.114 21 K CA 0.447 56.762 56.287 0.047 0.000 1.056 21 K CB -0.769 31.740 32.500 0.016 0.000 1.176 21 K HN 0.808 nan 8.250 nan 0.000 0.353 22 G N 3.964 112.795 108.800 0.051 0.000 3.129 22 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.385 22 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.385 22 G C 0.105 175.031 174.900 0.044 0.000 1.046 22 G CA -0.527 44.596 45.100 0.038 0.000 0.933 22 G HN 0.590 nan 8.290 nan 0.000 0.424 23 R N 0.406 120.938 120.500 0.054 0.000 2.504 23 R HA 0.229 4.569 4.340 -0.000 0.000 0.341 23 R C 1.025 177.350 176.300 0.042 0.000 0.905 23 R CA 0.430 56.564 56.100 0.057 0.000 1.133 23 R CB 0.315 30.677 30.300 0.103 0.000 1.704 23 R HN 1.350 nan 8.270 nan 0.000 0.503 24 V N 1.047 120.982 119.914 0.034 0.000 3.932 24 V HA -0.211 3.909 4.120 -0.000 0.000 0.535 24 V C 0.705 176.811 176.094 0.019 0.000 0.690 24 V CA 1.428 63.741 62.300 0.022 0.000 2.073 24 V CB -0.767 31.066 31.823 0.017 0.000 2.455 24 V HN 0.517 nan 8.190 nan 0.000 0.518 25 G N 3.822 112.629 108.800 0.012 0.000 2.921 25 G HA2 0.657 4.617 3.960 -0.000 0.000 0.291 25 G HA3 0.657 4.617 3.960 -0.000 0.000 0.291 25 G C -0.734 174.167 174.900 0.001 0.000 1.370 25 G CA -0.570 44.534 45.100 0.007 0.000 0.847 25 G HN 0.776 nan 8.290 nan 0.000 0.532 26 K N -1.003 119.396 120.400 -0.003 0.000 2.731 26 K HA 0.539 4.859 4.320 -0.000 0.000 0.284 26 K C 0.617 177.211 176.600 -0.010 0.000 1.027 26 K CA -0.570 55.713 56.287 -0.005 0.000 1.040 26 K CB 0.522 33.019 32.500 -0.006 0.000 1.334 26 K HN 0.193 nan 8.250 nan 0.000 0.498 27 V N 1.933 121.840 119.914 -0.011 0.000 2.975 27 V HA -0.172 3.948 4.120 -0.000 0.000 0.300 27 V C 0.822 176.905 176.094 -0.019 0.000 1.186 27 V CA 1.124 63.415 62.300 -0.015 0.000 1.311 27 V CB 0.263 32.077 31.823 -0.015 0.000 0.917 27 V HN 0.721 nan 8.190 nan 0.000 0.512 28 K N 1.307 121.694 120.400 -0.021 0.000 2.358 28 K HA 0.219 4.539 4.320 -0.000 0.000 0.197 28 K C 0.272 176.855 176.600 -0.028 0.000 1.025 28 K CA -0.053 56.218 56.287 -0.027 0.000 1.104 28 K CB 0.219 32.703 32.500 -0.026 0.000 0.855 28 K HN 0.673 nan 8.250 nan 0.000 0.531 29 E N 0.820 121.006 120.200 -0.023 0.000 2.238 29 E HA -0.171 4.179 4.350 -0.000 0.000 0.219 29 E C -0.461 176.127 176.600 -0.020 0.000 1.275 29 E CA 0.401 56.788 56.400 -0.021 0.000 0.714 29 E CB -2.043 27.644 29.700 -0.021 0.000 1.154 29 E HN 0.081 nan 8.360 nan 0.000 0.363 30 V N 0.648 120.551 119.914 -0.019 0.000 3.098 30 V HA -0.231 3.889 4.120 -0.000 0.000 0.298 30 V C 1.912 178.008 176.094 0.003 0.000 1.200 30 V CA 0.517 62.813 62.300 -0.006 0.000 1.321 30 V CB 0.223 32.046 31.823 0.000 0.000 0.947 30 V HN 0.274 nan 8.190 nan 0.000 0.513 31 L N 4.437 125.669 121.223 0.015 0.000 2.046 31 L HA 0.109 4.449 4.340 -0.000 0.000 0.203 31 L C 0.073 176.972 176.870 0.048 0.000 1.111 31 L CA 1.800 56.653 54.840 0.022 0.000 0.769 31 L CB -2.438 39.628 42.059 0.011 0.000 0.914 31 L HN 0.673 nan 8.230 nan 0.000 0.448 32 P HA 0.131 nan 4.420 nan 0.000 0.278 32 P C 1.089 178.472 177.300 0.137 0.000 1.502 32 P CA 0.106 63.304 63.100 0.164 0.000 1.114 32 P CB 0.542 32.466 31.700 0.374 0.000 1.541 33 K N 1.605 122.052 120.400 0.078 0.000 2.113 33 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 33 K C 1.429 178.057 176.600 0.046 0.000 1.047 33 K CA 1.221 57.541 56.287 0.055 0.000 0.928 33 K CB 0.088 32.606 32.500 0.030 0.000 0.716 33 K HN 0.016 nan 8.250 nan 0.000 0.446 34 K N -0.073 120.344 120.400 0.029 0.000 2.410 34 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 34 K C -0.576 176.026 176.600 0.003 0.000 1.023 34 K CA -0.244 56.044 56.287 0.002 0.000 1.149 34 K CB 0.154 32.639 32.500 -0.025 0.000 0.859 34 K HN 0.187 nan 8.250 nan 0.000 0.514 35 Y N 1.047 121.270 120.300 -0.129 0.000 2.976 35 Y HA -0.393 4.157 4.550 -0.000 0.000 0.204 35 Y C -0.278 175.438 175.900 -0.307 0.000 1.257 35 Y CA 0.373 58.340 58.100 -0.222 0.000 0.856 35 Y CB -1.220 37.083 38.460 -0.262 0.000 1.222 35 Y HN 0.310 nan 8.280 nan 0.000 0.442 36 A N 0.358 122.987 122.820 -0.319 0.000 2.701 36 A HA 0.943 5.263 4.320 -0.000 0.000 0.290 36 A C -0.140 177.333 177.584 -0.185 0.000 1.267 36 A CA -0.159 51.696 52.037 -0.302 0.000 0.709 36 A CB 0.904 19.787 19.000 -0.195 0.000 1.352 36 A HN 1.165 nan 8.150 nan 0.000 0.519 37 V N -4.120 115.719 119.914 -0.125 0.000 4.821 37 V HA 0.841 4.961 4.120 -0.000 0.000 0.304 37 V C 0.257 176.311 176.094 -0.067 0.000 1.525 37 V CA 0.439 62.694 62.300 -0.075 0.000 0.847 37 V CB 0.768 32.554 31.823 -0.063 0.000 1.269 37 V HN 1.493 nan 8.190 nan 0.000 0.454 38 I N -3.062 117.472 120.570 -0.059 0.000 4.342 38 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 38 I C 1.147 177.226 176.117 -0.064 0.000 1.092 38 I CA 1.685 62.947 61.300 -0.063 0.000 1.372 38 I CB 0.690 38.660 38.000 -0.049 0.000 1.929 38 I HN 0.722 nan 8.210 nan 0.000 0.448 39 V N 1.910 121.796 119.914 -0.046 0.000 0.689 39 V HA -0.424 3.696 4.120 -0.000 0.000 0.092 39 V C 0.955 177.023 176.094 -0.042 0.000 0.809 39 V CA 2.484 64.762 62.300 -0.037 0.000 3.104 39 V CB -1.318 30.486 31.823 -0.032 0.000 0.207 39 V HN 0.633 nan 8.190 nan 0.000 0.125 40 E N 0.266 120.438 120.200 -0.048 0.000 2.753 40 E HA 0.281 4.631 4.350 -0.000 0.000 0.218 40 E C 0.979 177.522 176.600 -0.095 0.000 0.956 40 E CA 0.754 57.128 56.400 -0.044 0.000 1.244 40 E CB 0.367 30.068 29.700 0.002 0.000 1.114 40 E HN 0.774 nan 8.360 nan 0.000 0.530 41 G N 1.899 110.598 108.800 -0.169 0.000 2.345 41 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.161 41 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.161 41 G C 0.565 174.834 174.900 -1.053 0.000 1.656 41 G CA 0.200 45.054 45.100 -0.410 0.000 0.940 41 G HN 0.064 nan 8.290 nan 0.000 0.374 42 V N 1.768 121.074 119.914 -1.015 0.000 2.509 42 V HA 0.109 4.229 4.120 -0.000 0.000 0.297 42 V C -0.281 175.554 176.094 -0.431 0.000 1.014 42 V CA 0.378 62.139 62.300 -0.897 0.000 1.127 42 V CB 0.075 31.673 31.823 -0.374 0.000 0.925 42 V HN 0.487 nan 8.190 nan 0.000 0.480 43 N N 4.714 123.267 118.700 -0.245 0.000 2.258 43 N HA 0.805 5.545 4.740 -0.000 0.000 0.299 43 N C -0.774 174.729 175.510 -0.012 0.000 1.047 43 N CA -0.581 52.423 53.050 -0.076 0.000 0.814 43 N CB 2.120 40.603 38.487 -0.007 0.000 1.413 43 N HN 0.553 nan 8.380 nan 0.000 0.478 44 I N -0.631 119.919 120.570 -0.033 0.000 3.467 44 I HA 0.528 4.698 4.170 -0.000 0.000 0.314 44 I C -0.882 175.191 176.117 -0.074 0.000 1.177 44 I CA -1.288 59.990 61.300 -0.037 0.000 0.943 44 I CB 1.829 39.809 38.000 -0.034 0.000 1.338 44 I HN -0.013 nan 8.210 nan 0.000 0.482 45 V N 2.059 121.902 119.914 -0.119 0.000 2.334 45 V HA 0.327 4.447 4.120 -0.000 0.000 0.281 45 V C 0.295 176.251 176.094 -0.230 0.000 1.016 45 V CA -0.673 61.492 62.300 -0.225 0.000 0.832 45 V CB 0.896 32.491 31.823 -0.380 0.000 0.999 45 V HN 0.597 nan 8.190 nan 0.000 0.439 46 K N 2.647 122.952 120.400 -0.158 0.000 2.706 46 K HA 0.278 4.598 4.320 -0.000 0.000 0.290 46 K C 0.559 177.100 176.600 -0.098 0.000 1.063 46 K CA 0.081 56.318 56.287 -0.083 0.000 0.967 46 K CB 0.311 32.797 32.500 -0.022 0.000 1.157 46 K HN 0.426 nan 8.250 nan 0.000 0.476 47 K N -0.721 119.709 120.400 0.050 0.000 2.544 47 K HA 0.287 4.607 4.320 -0.000 0.000 0.213 47 K C -1.206 175.537 176.600 0.239 0.000 1.392 47 K CA 0.411 56.860 56.287 0.270 0.000 0.980 47 K CB 1.038 33.699 32.500 0.268 0.000 1.177 47 K HN 0.654 nan 8.250 nan 0.000 0.570 48 A N 1.370 124.215 122.820 0.041 0.000 1.471 48 A HA -0.155 4.165 4.320 -0.000 0.000 0.276 48 A C 0.289 177.809 177.584 -0.107 0.000 1.128 48 A CA 0.331 52.272 52.037 -0.160 0.000 1.196 48 A CB -1.196 17.601 19.000 -0.339 0.000 0.891 48 A HN 0.014 nan 8.150 nan 0.000 0.172 49 V N 3.904 123.738 119.914 -0.133 0.000 3.096 49 V HA 0.190 4.310 4.120 -0.000 0.000 0.306 49 V C 1.492 177.539 176.094 -0.079 0.000 1.088 49 V CA 0.679 62.934 62.300 -0.075 0.000 1.129 49 V CB 0.802 32.584 31.823 -0.068 0.000 1.014 49 V HN 1.120 nan 8.190 nan 0.000 0.486 50 R N 2.161 122.651 120.500 -0.016 0.000 4.980 50 R HA 0.175 4.515 4.340 -0.000 0.000 0.190 50 R C -0.611 175.701 176.300 0.019 0.000 2.095 50 R CA -0.131 55.986 56.100 0.028 0.000 1.717 50 R CB -1.684 28.636 30.300 0.032 0.000 1.337 50 R HN 0.330 nan 8.270 nan 0.000 0.820 51 V N 0.651 120.556 119.914 -0.016 0.000 2.397 51 V HA 0.029 4.149 4.120 -0.000 0.000 0.262 51 V C 1.139 177.263 176.094 0.050 0.000 1.047 51 V CA -0.054 62.242 62.300 -0.006 0.000 1.003 51 V CB 0.661 32.453 31.823 -0.051 0.000 1.037 51 V HN 0.593 nan 8.190 nan 0.000 0.480 52 S N 5.853 121.582 115.700 0.048 0.000 2.389 52 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 52 S C -0.045 174.600 174.600 0.075 0.000 1.052 52 S CA 2.248 60.485 58.200 0.061 0.000 1.053 52 S CB -1.099 62.124 63.200 0.038 0.000 0.886 52 S HN 0.777 nan 8.310 nan 0.000 0.456 53 P HA -0.209 nan 4.420 nan 0.000 0.222 53 P C 1.349 178.710 177.300 0.101 0.000 1.157 53 P CA 1.821 64.960 63.100 0.064 0.000 0.905 53 P CB 0.099 31.827 31.700 0.046 0.000 0.792 54 K N -4.055 116.456 120.400 0.185 0.000 2.567 54 K HA 0.110 4.430 4.320 -0.000 0.000 0.199 54 K C 0.043 176.822 176.600 0.298 0.000 1.412 54 K CA 0.039 56.477 56.287 0.252 0.000 1.020 54 K CB 0.589 33.310 32.500 0.367 0.000 1.487 54 K HN -0.010 nan 8.250 nan 0.000 0.531 55 Y N 2.994 123.305 120.300 0.017 0.000 2.880 55 Y HA 0.226 4.776 4.550 -0.000 0.000 0.329 55 Y C -1.766 174.145 175.900 0.019 0.000 1.156 55 Y CA -2.530 55.583 58.100 0.022 0.000 1.348 55 Y CB 0.959 39.439 38.460 0.032 0.000 1.280 55 Y HN 0.155 nan 8.280 nan 0.000 0.516 56 P HA -0.273 nan 4.420 nan 0.000 0.219 56 P C -0.025 177.321 177.300 0.078 0.000 1.151 56 P CA 1.660 64.809 63.100 0.082 0.000 0.850 56 P CB 0.645 32.373 31.700 0.047 0.000 0.784 57 Q N -4.265 115.591 119.800 0.094 0.000 2.805 57 Q HA 0.397 4.737 4.340 -0.000 0.000 0.257 57 Q C 0.152 176.204 176.000 0.086 0.000 0.977 57 Q CA 0.091 55.939 55.803 0.075 0.000 0.901 57 Q CB 0.434 29.198 28.738 0.043 0.000 1.778 57 Q HN 0.137 nan 8.270 nan 0.000 0.441 58 G N 1.087 109.930 108.800 0.072 0.000 2.284 58 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 58 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 58 G C 0.592 175.577 174.900 0.143 0.000 0.997 58 G CA 0.465 45.608 45.100 0.073 0.000 0.621 58 G HN 1.349 nan 8.290 nan 0.000 0.534 59 G N -0.785 108.147 108.800 0.220 0.000 2.391 59 G HA2 0.326 4.286 3.960 -0.000 0.000 0.231 59 G HA3 0.326 4.286 3.960 -0.000 0.000 0.231 59 G C 0.159 175.302 174.900 0.404 0.000 1.107 59 G CA 0.949 46.275 45.100 0.376 0.000 0.863 59 G HN 1.472 nan 8.290 nan 0.000 0.482 60 F N 1.711 121.761 119.950 0.166 0.000 2.562 60 F HA 0.252 4.779 4.527 -0.000 0.000 0.319 60 F C -0.223 175.630 175.800 0.088 0.000 1.145 60 F CA -0.714 57.345 58.000 0.099 0.000 0.894 60 F CB -0.461 38.575 39.000 0.061 0.000 1.668 60 F HN 0.506 nan 8.300 nan 0.000 0.466 61 I N 0.976 121.585 120.570 0.066 0.000 2.892 61 I HA 0.529 4.699 4.170 -0.000 0.000 0.306 61 I C -1.121 174.990 176.117 -0.011 0.000 1.078 61 I CA -0.163 61.108 61.300 -0.048 0.000 1.032 61 I CB 1.965 39.961 38.000 -0.006 0.000 1.229 61 I HN 0.157 nan 8.210 nan 0.000 0.435 62 E N 3.877 124.046 120.200 -0.051 0.000 2.446 62 E HA 0.417 4.767 4.350 -0.000 0.000 0.269 62 E C -1.251 175.333 176.600 -0.026 0.000 0.977 62 E CA -0.522 55.864 56.400 -0.024 0.000 0.854 62 E CB 2.428 32.101 29.700 -0.044 0.000 1.545 62 E HN 0.618 nan 8.360 nan 0.000 0.448 63 K N 0.475 120.863 120.400 -0.020 0.000 2.879 63 K HA 0.306 4.626 4.320 -0.000 0.000 0.287 63 K C -0.022 176.556 176.600 -0.037 0.000 0.988 63 K CA -0.484 55.789 56.287 -0.024 0.000 1.528 63 K CB -0.001 32.488 32.500 -0.019 0.000 2.046 63 K HN 0.285 nan 8.250 nan 0.000 0.785 64 E N -0.288 119.884 120.200 -0.046 0.000 2.284 64 E HA 0.526 4.876 4.350 -0.000 0.000 0.255 64 E C -1.096 175.458 176.600 -0.078 0.000 1.052 64 E CA -0.873 55.482 56.400 -0.074 0.000 0.904 64 E CB 1.325 30.974 29.700 -0.085 0.000 1.217 64 E HN 0.533 nan 8.360 nan 0.000 0.438 65 A N 0.709 123.464 122.820 -0.109 0.000 2.337 65 A HA 0.521 4.841 4.320 -0.000 0.000 0.331 65 A C -1.981 175.545 177.584 -0.097 0.000 1.137 65 A CA -1.557 50.424 52.037 -0.093 0.000 0.807 65 A CB 0.487 19.429 19.000 -0.097 0.000 1.250 65 A HN 0.426 nan 8.150 nan 0.000 0.468 66 P HA -0.137 nan 4.420 nan 0.000 0.214 66 P C 0.133 177.381 177.300 -0.087 0.000 1.172 66 P CA 1.572 64.626 63.100 -0.077 0.000 0.925 66 P CB -0.150 31.508 31.700 -0.069 0.000 0.793 67 L N -3.316 117.860 121.223 -0.078 0.000 0.762 67 L HA -0.170 4.170 4.340 -0.000 0.000 0.363 67 L C -0.187 176.662 176.870 -0.035 0.000 1.004 67 L CA 0.325 55.132 54.840 -0.055 0.000 1.223 67 L CB -1.195 40.813 42.059 -0.086 0.000 0.295 67 L HN 0.295 nan 8.230 nan 0.000 0.182 68 H N 4.264 123.297 119.070 -0.061 0.000 2.897 68 H HA 0.340 4.896 4.556 0.000 0.000 0.347 68 H C 1.078 176.333 175.328 -0.122 0.000 1.068 68 H CA 0.895 56.901 56.048 -0.070 0.000 1.426 68 H CB 1.363 31.114 29.762 -0.018 0.000 1.410 68 H HN 0.786 nan 8.280 nan 0.000 0.597 69 A N 3.254 126.082 122.820 0.013 0.000 2.119 69 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 69 A C 2.183 179.793 177.584 0.043 0.000 1.152 69 A CA 1.136 53.092 52.037 -0.134 0.000 0.708 69 A CB -0.075 18.509 19.000 -0.694 0.000 0.805 69 A HN 0.579 nan 8.150 nan 0.000 0.460 70 S N -0.876 114.988 115.700 0.273 0.000 2.671 70 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 70 S C 1.154 175.733 174.600 -0.036 0.000 0.951 70 S CA 0.217 58.438 58.200 0.036 0.000 0.932 70 S CB -0.340 62.778 63.200 -0.136 0.000 0.777 70 S HN 0.555 nan 8.310 nan 0.000 0.508 71 K N 0.913 121.317 120.400 0.007 0.000 2.374 71 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 71 K C 0.062 176.670 176.600 0.014 0.000 1.040 71 K CA 0.033 56.321 56.287 0.000 0.000 1.085 71 K CB 1.266 33.775 32.500 0.014 0.000 0.873 71 K HN 0.393 nan 8.250 nan 0.000 0.539 72 V N -0.995 118.929 119.914 0.017 0.000 2.667 72 V HA 0.564 4.684 4.120 -0.000 0.000 0.308 72 V C -0.766 175.340 176.094 0.020 0.000 1.048 72 V CA -1.095 61.214 62.300 0.016 0.000 0.928 72 V CB 1.732 33.561 31.823 0.009 0.000 1.004 72 V HN 0.057 nan 8.190 nan 0.000 0.444 73 R N 3.804 124.315 120.500 0.018 0.000 2.561 73 R HA 0.535 4.875 4.340 -0.000 0.000 0.297 73 R C -2.702 173.608 176.300 0.016 0.000 0.969 73 R CA -1.907 54.205 56.100 0.019 0.000 0.879 73 R CB 2.408 32.718 30.300 0.017 0.000 1.178 73 R HN 0.597 nan 8.270 nan 0.000 0.445 74 P HA -0.061 nan 4.420 nan 0.000 0.277 74 P C -0.253 177.053 177.300 0.010 0.000 1.309 74 P CA 0.255 63.362 63.100 0.012 0.000 0.908 74 P CB 1.006 32.714 31.700 0.013 0.000 1.178 75 I N -2.401 118.173 120.570 0.007 0.000 2.758 75 I HA 0.305 4.475 4.170 -0.000 0.000 0.283 75 I C -1.894 174.226 176.117 0.005 0.000 1.566 75 I CA -0.218 61.087 61.300 0.007 0.000 1.084 75 I CB 0.790 38.795 38.000 0.007 0.000 1.469 75 I HN 0.648 nan 8.210 nan 0.000 0.422 76 C N 7.497 126.800 119.300 0.005 0.000 3.276 76 C HA 0.409 4.869 4.460 -0.000 0.000 0.394 76 C C -2.598 172.395 174.990 0.004 0.000 1.065 76 C CA -0.348 58.673 59.018 0.004 0.000 1.159 76 C CB 1.859 29.601 27.740 0.004 0.000 1.527 76 C HN 0.738 nan 8.230 nan 0.000 0.571 77 P HA -0.047 nan 4.420 nan 0.000 0.015 77 P C 0.135 177.437 177.300 0.004 0.000 0.540 77 P CA 2.398 65.499 63.100 0.003 0.000 1.034 77 P CB -0.671 31.030 31.700 0.003 0.000 1.904 78 A N -2.126 120.697 122.820 0.004 0.000 4.054 78 A HA 0.276 4.596 4.320 -0.000 0.000 0.150 78 A C 0.375 177.963 177.584 0.005 0.000 1.242 78 A CA -0.013 52.026 52.037 0.004 0.000 1.168 78 A CB -0.847 18.156 19.000 0.005 0.000 1.271 78 A HN 0.524 nan 8.150 nan 0.000 0.615 79 C N -1.011 118.293 119.300 0.006 0.000 3.002 79 C HA 0.835 5.295 4.460 -0.000 0.000 0.298 79 C C 2.210 177.205 174.990 0.008 0.000 3.043 79 C CA 1.110 60.133 59.018 0.007 0.000 1.888 79 C CB 0.421 28.165 27.740 0.007 0.000 3.007 79 C HN 2.228 nan 8.230 nan 0.000 0.425 80 G N -0.187 108.619 108.800 0.009 0.000 2.556 80 G HA2 0.062 4.022 3.960 -0.000 0.000 0.215 80 G HA3 0.062 4.022 3.960 -0.000 0.000 0.215 80 G C 0.417 175.324 174.900 0.011 0.000 1.258 80 G CA 0.957 46.064 45.100 0.011 0.000 0.811 80 G HN 1.257 nan 8.290 nan 0.000 0.557 81 K N -0.028 120.379 120.400 0.011 0.000 7.156 81 K HA -0.132 4.188 4.320 -0.000 0.000 0.723 81 K C -2.542 174.067 176.600 0.014 0.000 2.501 81 K CA -0.069 56.225 56.287 0.011 0.000 1.807 81 K CB -0.406 32.100 32.500 0.009 0.000 1.947 81 K HN 0.138 nan 8.250 nan 0.000 0.300 82 P HA -0.126 nan 4.420 nan 0.000 0.267 82 P C -0.444 176.867 177.300 0.019 0.000 1.175 82 P CA 0.494 63.605 63.100 0.020 0.000 0.763 82 P CB 0.385 32.097 31.700 0.019 0.000 0.795 83 T N 1.644 116.212 114.554 0.022 0.000 2.771 83 T HA 0.426 4.776 4.350 -0.000 0.000 0.291 83 T C -0.020 174.692 174.700 0.019 0.000 0.954 83 T CA -0.696 61.415 62.100 0.018 0.000 1.045 83 T CB 0.844 69.723 68.868 0.018 0.000 0.917 83 T HN 0.286 nan 8.240 nan 0.000 0.484 84 R N 2.168 122.677 120.500 0.016 0.000 2.843 84 R HA 0.821 5.161 4.340 -0.000 0.000 0.232 84 R C -1.278 175.031 176.300 0.015 0.000 1.305 84 R CA -0.915 55.194 56.100 0.016 0.000 1.096 84 R CB 1.514 31.823 30.300 0.014 0.000 1.455 84 R HN 0.608 nan 8.270 nan 0.000 0.520 85 V N 0.776 120.700 119.914 0.016 0.000 2.841 85 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 85 V C -0.680 175.425 176.094 0.018 0.000 1.090 85 V CA -0.911 61.398 62.300 0.016 0.000 0.930 85 V CB 1.885 33.717 31.823 0.016 0.000 1.014 85 V HN 0.720 nan 8.190 nan 0.000 0.425 86 R N 1.636 122.148 120.500 0.021 0.000 2.854 86 R HA 0.495 4.835 4.340 -0.000 0.000 0.271 86 R C 0.977 177.297 176.300 0.034 0.000 0.996 86 R CA -0.737 55.379 56.100 0.027 0.000 0.961 86 R CB 1.998 32.313 30.300 0.025 0.000 1.182 86 R HN 0.859 nan 8.270 nan 0.000 0.479 87 K N 1.199 121.627 120.400 0.047 0.000 2.243 87 K HA 0.024 4.344 4.320 -0.000 0.000 0.201 87 K C 0.001 176.643 176.600 0.071 0.000 1.051 87 K CA 0.547 56.867 56.287 0.055 0.000 0.970 87 K CB 0.195 32.735 32.500 0.067 0.000 0.755 87 K HN 0.498 nan 8.250 nan 0.000 0.465 88 K N -1.268 119.186 120.400 0.090 0.000 3.547 88 K HA -0.236 4.084 4.320 -0.000 0.000 0.309 88 K C 0.059 176.786 176.600 0.212 0.000 1.324 88 K CA 0.963 57.316 56.287 0.110 0.000 0.988 88 K CB -2.331 30.210 32.500 0.069 0.000 1.261 88 K HN 0.389 nan 8.250 nan 0.000 0.444 89 F N -1.919 118.031 119.950 0.000 0.000 2.825 89 F HA -0.359 4.168 4.527 -0.000 0.000 0.358 89 F C 0.480 176.280 175.800 -0.000 0.000 0.639 89 F CA 2.118 60.118 58.000 0.000 0.000 1.153 89 F CB -1.009 37.991 39.000 0.000 0.000 1.610 89 F HN 0.257 nan 8.300 nan 0.000 0.305 90 L N -5.639 115.585 121.223 0.000 0.000 4.127 90 L HA 0.401 4.741 4.340 -0.000 0.000 0.417 90 L C 0.987 177.838 176.870 -0.032 0.000 0.966 90 L CA -0.038 54.758 54.840 -0.073 0.000 1.651 90 L CB -0.160 41.870 42.059 -0.048 0.000 2.127 90 L HN -0.060 nan 8.230 nan 0.000 0.623 91 E N 1.085 121.287 120.200 0.003 0.000 4.156 91 E HA 0.467 4.817 4.350 -0.000 0.000 0.223 91 E C -0.844 175.761 176.600 0.008 0.000 1.107 91 E CA -0.402 55.999 56.400 0.002 0.000 0.903 91 E CB 0.161 29.866 29.700 0.008 0.000 2.687 91 E HN 0.163 nan 8.360 nan 0.000 0.517 92 N N -0.737 117.971 118.700 0.013 0.000 5.094 92 N HA 0.386 5.126 4.740 -0.000 0.000 0.159 92 N C -1.516 174.001 175.510 0.011 0.000 1.016 92 N CA 0.347 53.405 53.050 0.014 0.000 1.158 92 N CB 1.298 39.789 38.487 0.007 0.000 1.540 92 N HN 0.472 nan 8.380 nan 0.000 0.969 93 G N 0.995 109.804 108.800 0.014 0.000 2.605 93 G HA2 0.541 4.501 3.960 -0.000 0.000 0.296 93 G HA3 0.541 4.501 3.960 -0.000 0.000 0.296 93 G C -0.979 173.927 174.900 0.010 0.000 1.304 93 G CA -0.897 44.209 45.100 0.011 0.000 0.941 93 G HN 0.525 nan 8.290 nan 0.000 0.475 94 K N 0.976 121.380 120.400 0.007 0.000 3.016 94 K HA 0.346 4.666 4.320 -0.000 0.000 0.226 94 K C 0.219 176.824 176.600 0.008 0.000 1.245 94 K CA -0.604 55.688 56.287 0.008 0.000 1.174 94 K CB 0.720 33.222 32.500 0.004 0.000 1.572 94 K HN 0.197 nan 8.250 nan 0.000 0.462 95 K N 1.185 121.591 120.400 0.010 0.000 2.455 95 K HA 0.054 4.374 4.320 -0.000 0.000 0.269 95 K C 0.289 176.895 176.600 0.009 0.000 0.972 95 K CA 0.051 56.344 56.287 0.009 0.000 0.938 95 K CB 0.508 33.014 32.500 0.010 0.000 0.931 95 K HN 0.357 nan 8.250 nan 0.000 0.507 96 I N 1.641 122.216 120.570 0.008 0.000 2.779 96 I HA 0.036 4.206 4.170 -0.000 0.000 0.285 96 I C 0.966 177.088 176.117 0.009 0.000 1.134 96 I CA -0.062 61.243 61.300 0.009 0.000 1.398 96 I CB 0.552 38.557 38.000 0.007 0.000 1.404 96 I HN 0.432 nan 8.210 nan 0.000 0.587 97 R N 5.126 125.631 120.500 0.009 0.000 2.308 97 R HA 0.341 4.680 4.340 -0.000 0.000 0.325 97 R C -0.830 175.474 176.300 0.007 0.000 1.161 97 R CA -0.083 56.022 56.100 0.009 0.000 1.022 97 R CB -0.021 30.285 30.300 0.010 0.000 1.091 97 R HN 0.590 nan 8.270 nan 0.000 0.497 98 V N 3.895 123.812 119.914 0.006 0.000 6.753 98 V HA -0.250 3.870 4.120 -0.000 0.000 0.356 98 V C 0.103 176.199 176.094 0.004 0.000 0.419 98 V CA 0.828 63.130 62.300 0.004 0.000 0.743 98 V CB -2.164 29.661 31.823 0.004 0.000 0.383 98 V HN 0.977 nan 8.190 nan 0.000 0.999 99 C N -0.170 119.133 119.300 0.004 0.000 4.529 99 C HA 0.519 4.979 4.460 -0.000 0.000 0.336 99 C C 1.531 176.523 174.990 0.004 0.000 2.411 99 C CA 0.965 59.985 59.018 0.004 0.000 1.591 99 C CB -0.750 26.993 27.740 0.005 0.000 2.033 99 C HN 2.709 nan 8.230 nan 0.000 0.465 100 A N 1.841 124.664 122.820 0.004 0.000 6.217 100 A HA -0.028 4.292 4.320 -0.000 0.000 0.588 100 A C 0.571 178.158 177.584 0.005 0.000 1.865 100 A CA 2.018 54.058 52.037 0.005 0.000 1.920 100 A CB -1.284 17.718 19.000 0.003 0.000 1.380 100 A HN 1.628 nan 8.150 nan 0.000 0.684 101 K N -2.511 117.892 120.400 0.005 0.000 5.829 101 K HA -0.197 4.123 4.320 -0.000 0.000 0.459 101 K C 0.987 177.590 176.600 0.005 0.000 1.139 101 K CA 0.667 56.957 56.287 0.005 0.000 1.349 101 K CB -2.014 30.488 32.500 0.004 0.000 1.801 101 K HN 1.842 nan 8.250 nan 0.000 0.385 102 C N 0.735 120.039 119.300 0.005 0.000 2.436 102 C HA 0.026 4.486 4.460 -0.000 0.000 0.277 102 C C 1.818 176.810 174.990 0.002 0.000 1.241 102 C CA 2.114 61.135 59.018 0.004 0.000 1.721 102 C CB -0.787 26.956 27.740 0.004 0.000 2.043 102 C HN 1.065 nan 8.230 nan 0.000 0.472 103 G N -0.995 107.806 108.800 0.002 0.000 3.753 103 G HA2 0.217 4.177 3.960 -0.000 0.000 0.196 103 G HA3 0.217 4.177 3.960 -0.000 0.000 0.196 103 G C 1.578 176.478 174.900 -0.000 0.000 1.538 103 G CA 1.025 46.126 45.100 0.000 0.000 1.040 103 G HN 1.592 nan 8.290 nan 0.000 0.427 104 G N 1.770 110.569 108.800 -0.002 0.000 3.159 104 G HA2 0.083 4.043 3.960 -0.000 0.000 0.338 104 G HA3 0.083 4.043 3.960 -0.000 0.000 0.338 104 G C 1.995 176.893 174.900 -0.002 0.000 1.618 104 G CA 3.402 48.501 45.100 -0.002 0.000 1.726 104 G HN 2.746 nan 8.290 nan 0.000 0.932 105 A N -2.275 120.545 122.820 0.000 0.000 5.920 105 A HA -0.033 4.287 4.320 -0.000 0.000 0.295 105 A C 1.619 179.202 177.584 -0.001 0.000 1.933 105 A CA 2.405 54.442 52.037 -0.000 0.000 0.728 105 A CB -1.265 17.735 19.000 -0.001 0.000 1.235 105 A HN 2.362 nan 8.150 nan 0.000 0.386 106 L N -2.750 118.472 121.223 -0.002 0.000 5.174 106 L HA -0.360 3.980 4.340 -0.000 0.000 0.420 106 L C 0.933 177.802 176.870 -0.001 0.000 0.973 106 L CA 2.384 57.223 54.840 -0.002 0.000 1.381 106 L CB -1.357 40.700 42.059 -0.004 0.000 1.819 106 L HN 1.254 nan 8.230 nan 0.000 0.645 107 D N -2.954 117.447 120.400 0.000 0.000 1.562 107 D HA 0.263 4.903 4.640 -0.000 0.000 0.519 107 D C 0.324 176.626 176.300 0.004 0.000 1.238 107 D CA 1.556 55.557 54.000 0.002 0.000 0.809 107 D CB 0.370 41.171 40.800 0.001 0.000 3.046 107 D HN 0.448 nan 8.370 nan 0.000 0.227 108 T N 0.000 114.557 114.554 0.005 0.000 3.816 108 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 108 T CA 0.000 nan 62.100 nan 0.000 1.349 108 T CB 0.000 nan 68.868 nan 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658