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 3kno_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 0.000 176.295 176.300 -0.008 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.300 30.300 0.000 0.000 0.687 3 V N 4.137 124.049 119.914 -0.003 0.000 0.735 3 V HA -0.514 3.606 4.120 -0.000 0.000 0.053 3 V C 2.101 178.177 176.094 -0.031 0.000 2.562 3 V CA 2.802 65.094 62.300 -0.013 0.000 3.564 3 V CB -1.109 30.702 31.823 -0.019 0.000 1.229 3 V HN 0.843 nan 8.190 nan 0.000 1.090 4 K N 0.451 120.822 120.400 -0.048 0.000 2.281 4 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 4 K C 0.804 177.332 176.600 -0.120 0.000 1.046 4 K CA 1.204 57.428 56.287 -0.105 0.000 0.938 4 K CB -0.282 32.145 32.500 -0.121 0.000 0.737 4 K HN 0.502 nan 8.250 nan 0.000 0.458 5 M N 2.923 122.515 119.600 -0.013 0.000 2.092 5 M HA -0.185 4.295 4.480 -0.000 0.000 0.445 5 M C 0.093 176.532 176.300 0.232 0.000 1.048 5 M CA 1.467 56.835 55.300 0.114 0.000 0.640 5 M CB -1.370 31.281 32.600 0.086 0.000 1.806 5 M HN 0.636 nan 8.290 nan 0.000 0.547 6 H N -0.319 118.807 119.070 0.093 0.000 2.950 6 H HA 0.432 4.988 4.556 -0.000 0.000 0.307 6 H C 0.464 175.823 175.328 0.052 0.000 1.403 6 H CA -0.410 55.709 56.048 0.118 0.000 1.145 6 H CB -0.517 29.383 29.762 0.230 0.000 1.844 6 H HN 0.257 nan 8.280 nan 0.000 0.515 7 V N -0.238 119.691 119.914 0.026 0.000 2.218 7 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 7 V C 1.236 177.233 176.094 -0.161 0.000 1.057 7 V CA 2.178 64.436 62.300 -0.070 0.000 1.022 7 V CB -1.220 30.582 31.823 -0.035 0.000 0.645 7 V HN 0.581 nan 8.190 nan 0.000 0.451 8 K N 1.176 121.410 120.400 -0.277 0.000 2.948 8 K HA 0.440 4.760 4.320 -0.000 0.000 0.323 8 K C 0.522 176.995 176.600 -0.211 0.000 1.015 8 K CA 0.450 56.602 56.287 -0.224 0.000 1.117 8 K CB -0.027 32.343 32.500 -0.216 0.000 1.264 8 K HN 0.833 nan 8.250 nan 0.000 0.486 9 K N -3.791 116.515 120.400 -0.156 0.000 4.915 9 K HA 0.112 4.432 4.320 -0.000 0.000 0.681 9 K C -0.216 176.345 176.600 -0.066 0.000 0.780 9 K CA -0.289 55.936 56.287 -0.102 0.000 0.942 9 K CB -0.493 31.965 32.500 -0.070 0.000 1.916 9 K HN 0.456 nan 8.250 nan 0.000 0.928 10 G N 1.752 110.526 108.800 -0.043 0.000 4.403 10 G HA2 0.458 4.418 3.960 -0.000 0.000 0.297 10 G HA3 0.458 4.418 3.960 -0.000 0.000 0.297 10 G C -0.873 174.010 174.900 -0.028 0.000 1.325 10 G CA 0.322 45.403 45.100 -0.031 0.000 1.378 10 G HN 0.549 nan 8.290 nan 0.000 0.595 11 D N -0.528 119.853 120.400 -0.033 0.000 3.604 11 D HA 0.509 5.149 4.640 -0.000 0.000 0.169 11 D C -0.187 176.099 176.300 -0.024 0.000 1.155 11 D CA -0.164 53.820 54.000 -0.026 0.000 1.422 11 D CB 0.634 41.417 40.800 -0.028 0.000 1.132 11 D HN -0.075 nan 8.370 nan 0.000 0.254 12 T N -0.119 114.420 114.554 -0.023 0.000 3.237 12 T HA 0.596 4.946 4.350 -0.000 0.000 0.319 12 T C -0.635 174.054 174.700 -0.019 0.000 1.037 12 T CA -0.567 61.523 62.100 -0.018 0.000 1.048 12 T CB 1.422 70.283 68.868 -0.012 0.000 1.081 12 T HN 0.554 nan 8.240 nan 0.000 0.455 13 V N 1.570 121.472 119.914 -0.019 0.000 3.139 13 V HA 0.989 5.109 4.120 -0.000 0.000 0.310 13 V C -1.164 174.927 176.094 -0.005 0.000 1.260 13 V CA -1.061 61.228 62.300 -0.017 0.000 1.064 13 V CB 1.718 33.523 31.823 -0.030 0.000 1.160 13 V HN 0.702 nan 8.190 nan 0.000 0.470 14 L N 0.188 121.410 121.223 -0.001 0.000 2.279 14 L HA 0.926 5.266 4.340 -0.000 0.000 0.262 14 L C -0.902 175.978 176.870 0.017 0.000 1.019 14 L CA -0.617 54.229 54.840 0.010 0.000 0.823 14 L CB 2.305 44.370 42.059 0.010 0.000 1.358 14 L HN 0.646 nan 8.230 nan 0.000 0.432 15 V N 1.768 121.701 119.914 0.031 0.000 2.448 15 V HA 0.838 4.958 4.120 -0.000 0.000 0.295 15 V C -0.048 176.073 176.094 0.044 0.000 1.025 15 V CA -0.153 62.174 62.300 0.046 0.000 0.859 15 V CB 0.930 32.801 31.823 0.081 0.000 0.988 15 V HN 0.941 nan 8.190 nan 0.000 0.431 16 A N 3.286 126.131 122.820 0.042 0.000 3.105 16 A HA 0.728 5.048 4.320 -0.000 0.000 0.336 16 A C 0.518 178.128 177.584 0.043 0.000 1.042 16 A CA 0.324 52.383 52.037 0.037 0.000 0.851 16 A CB 0.584 19.602 19.000 0.029 0.000 1.068 16 A HN 1.015 nan 8.150 nan 0.000 0.477 17 S N 0.276 116.008 115.700 0.054 0.000 3.571 17 S HA 0.824 5.294 4.470 -0.000 0.000 0.175 17 S C 0.945 175.578 174.600 0.056 0.000 0.907 17 S CA 0.610 58.846 58.200 0.059 0.000 1.087 17 S CB 0.125 63.373 63.200 0.080 0.000 1.471 17 S HN 1.356 nan 8.310 nan 0.000 0.877 18 G N 0.883 109.733 108.800 0.083 0.000 3.481 18 G HA2 0.313 4.273 3.960 -0.000 0.000 0.180 18 G HA3 0.313 4.273 3.960 -0.000 0.000 0.180 18 G C 0.264 175.210 174.900 0.077 0.000 1.345 18 G CA 0.138 45.279 45.100 0.070 0.000 1.104 18 G HN 0.507 nan 8.290 nan 0.000 0.749 19 K N -0.580 119.887 120.400 0.111 0.000 2.520 19 K HA -0.104 4.216 4.320 -0.000 0.000 0.198 19 K C 0.178 176.658 176.600 -0.200 0.000 1.045 19 K CA 1.324 57.630 56.287 0.030 0.000 0.934 19 K CB -0.215 32.384 32.500 0.166 0.000 0.766 19 K HN 0.409 nan 8.250 nan 0.000 0.483 20 Y N -0.239 120.065 120.300 0.006 0.000 2.696 20 Y HA 0.224 4.774 4.550 -0.000 0.000 0.255 20 Y C -0.598 175.305 175.900 0.004 0.000 1.103 20 Y CA -1.035 57.068 58.100 0.005 0.000 1.126 20 Y CB 0.561 39.024 38.460 0.005 0.000 1.197 20 Y HN -0.194 nan 8.280 nan 0.000 0.574 21 K N 0.933 121.368 120.400 0.058 0.000 2.383 21 K HA 0.483 4.803 4.320 -0.000 0.000 0.286 21 K C 1.121 177.730 176.600 0.015 0.000 1.051 21 K CA 1.240 57.550 56.287 0.040 0.000 0.974 21 K CB 0.161 32.674 32.500 0.021 0.000 0.968 21 K HN 0.484 nan 8.250 nan 0.000 0.475 22 G N 4.113 112.928 108.800 0.025 0.000 2.611 22 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.208 22 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.208 22 G C -0.010 174.902 174.900 0.020 0.000 1.201 22 G CA -0.113 44.995 45.100 0.013 0.000 0.739 22 G HN 0.640 nan 8.290 nan 0.000 0.528 23 R N 0.324 120.840 120.500 0.026 0.000 2.829 23 R HA 0.350 4.690 4.340 -0.000 0.000 0.267 23 R C -0.032 176.292 176.300 0.041 0.000 0.985 23 R CA 1.158 57.281 56.100 0.038 0.000 1.128 23 R CB 0.254 30.597 30.300 0.073 0.000 1.010 23 R HN 0.364 nan 8.270 nan 0.000 0.449 24 V N -0.949 118.986 119.914 0.035 0.000 3.159 24 V HA 0.802 4.922 4.120 -0.000 0.000 0.308 24 V C 0.238 176.346 176.094 0.023 0.000 1.190 24 V CA -0.467 61.848 62.300 0.025 0.000 1.037 24 V CB 2.402 34.234 31.823 0.014 0.000 1.060 24 V HN 1.033 nan 8.190 nan 0.000 0.437 25 G N 0.798 109.606 108.800 0.013 0.000 2.495 25 G HA2 0.520 4.480 3.960 -0.000 0.000 0.294 25 G HA3 0.520 4.480 3.960 -0.000 0.000 0.294 25 G C -1.533 173.366 174.900 -0.002 0.000 1.397 25 G CA -0.559 44.546 45.100 0.008 0.000 0.790 25 G HN 0.687 nan 8.290 nan 0.000 0.486 26 K N -0.794 119.603 120.400 -0.005 0.000 2.760 26 K HA 0.678 4.998 4.320 -0.000 0.000 0.285 26 K C 1.058 177.647 176.600 -0.018 0.000 1.016 26 K CA -0.536 55.744 56.287 -0.011 0.000 1.087 26 K CB 0.661 33.156 32.500 -0.009 0.000 1.427 26 K HN 0.363 nan 8.250 nan 0.000 0.524 27 V N 1.738 121.640 119.914 -0.021 0.000 3.378 27 V HA -0.177 3.943 4.120 -0.000 0.000 0.289 27 V C 0.762 176.838 176.094 -0.030 0.000 1.269 27 V CA 0.871 63.154 62.300 -0.028 0.000 1.372 27 V CB -0.037 31.772 31.823 -0.024 0.000 1.017 27 V HN 0.909 nan 8.190 nan 0.000 0.518 28 K N -0.250 120.128 120.400 -0.037 0.000 2.585 28 K HA 0.220 4.540 4.320 -0.000 0.000 0.210 28 K C -0.144 176.435 176.600 -0.036 0.000 1.294 28 K CA -0.344 55.919 56.287 -0.039 0.000 1.025 28 K CB 0.450 32.918 32.500 -0.053 0.000 1.076 28 K HN 0.615 nan 8.250 nan 0.000 0.613 29 E N 1.218 121.400 120.200 -0.030 0.000 2.302 29 E HA -0.132 4.218 4.350 -0.000 0.000 0.186 29 E C -0.194 176.394 176.600 -0.019 0.000 1.444 29 E CA 0.349 56.737 56.400 -0.020 0.000 0.671 29 E CB -2.318 27.373 29.700 -0.015 0.000 1.122 29 E HN 0.180 nan 8.360 nan 0.000 0.366 30 V N 2.226 122.128 119.914 -0.020 0.000 3.230 30 V HA -0.177 3.943 4.120 -0.000 0.000 0.302 30 V C 1.928 178.035 176.094 0.023 0.000 1.158 30 V CA 0.249 62.549 62.300 0.000 0.000 1.279 30 V CB 0.238 32.074 31.823 0.021 0.000 0.983 30 V HN 0.405 nan 8.190 nan 0.000 0.506 31 L N 4.127 125.369 121.223 0.032 0.000 2.051 31 L HA 0.106 4.446 4.340 -0.000 0.000 0.202 31 L C -0.040 176.848 176.870 0.030 0.000 1.097 31 L CA 1.874 56.727 54.840 0.021 0.000 0.762 31 L CB -2.507 39.556 42.059 0.007 0.000 0.913 31 L HN 0.645 nan 8.230 nan 0.000 0.447 32 P HA 0.112 nan 4.420 nan 0.000 0.300 32 P C 0.850 178.143 177.300 -0.011 0.000 1.397 32 P CA 0.107 63.216 63.100 0.015 0.000 1.127 32 P CB 0.294 31.965 31.700 -0.048 0.000 1.572 33 K N 1.191 121.584 120.400 -0.011 0.000 2.366 33 K HA -0.172 4.148 4.320 -0.000 0.000 0.202 33 K C 1.769 178.371 176.600 0.004 0.000 1.045 33 K CA 1.250 57.529 56.287 -0.013 0.000 0.934 33 K CB -0.293 32.200 32.500 -0.010 0.000 0.746 33 K HN 0.134 nan 8.250 nan 0.000 0.470 34 K N -0.420 119.992 120.400 0.019 0.000 2.354 34 K HA -0.088 4.232 4.320 -0.000 0.000 0.194 34 K C -0.786 175.863 176.600 0.082 0.000 1.045 34 K CA -0.179 56.127 56.287 0.032 0.000 1.026 34 K CB 0.287 32.795 32.500 0.012 0.000 0.866 34 K HN 0.141 nan 8.250 nan 0.000 0.530 35 Y N -0.820 119.404 120.300 -0.126 0.000 2.997 35 Y HA -0.236 4.314 4.550 -0.000 0.000 0.116 35 Y C -1.068 174.715 175.900 -0.194 0.000 2.091 35 Y CA 0.192 58.185 58.100 -0.179 0.000 1.039 35 Y CB -1.386 36.928 38.460 -0.244 0.000 1.645 35 Y HN 0.242 nan 8.280 nan 0.000 0.338 36 A N 0.478 123.161 122.820 -0.229 0.000 2.588 36 A HA 0.904 5.224 4.320 -0.000 0.000 0.309 36 A C -0.064 177.436 177.584 -0.140 0.000 1.173 36 A CA -0.106 51.793 52.037 -0.231 0.000 0.631 36 A CB 0.454 19.372 19.000 -0.136 0.000 1.364 36 A HN 1.241 nan 8.150 nan 0.000 0.526 37 V N -3.947 115.897 119.914 -0.117 0.000 5.036 37 V HA 0.623 4.743 4.120 -0.000 0.000 0.136 37 V C 1.023 177.076 176.094 -0.068 0.000 1.061 37 V CA 0.501 62.746 62.300 -0.091 0.000 1.300 37 V CB -0.082 31.677 31.823 -0.107 0.000 1.903 37 V HN 1.409 nan 8.190 nan 0.000 0.543 38 I N -1.892 118.636 120.570 -0.070 0.000 1.487 38 I HA -0.074 4.096 4.170 -0.000 0.000 0.266 38 I C 1.247 177.327 176.117 -0.062 0.000 0.951 38 I CA 1.506 62.767 61.300 -0.066 0.000 2.839 38 I CB -0.841 37.129 38.000 -0.050 0.000 1.924 38 I HN 0.641 nan 8.210 nan 0.000 0.495 39 V N 1.238 121.125 119.914 -0.045 0.000 0.686 39 V HA -0.303 3.817 4.120 -0.000 0.000 0.092 39 V C 0.477 176.558 176.094 -0.021 0.000 0.853 39 V CA 1.863 64.145 62.300 -0.030 0.000 3.113 39 V CB -1.266 30.543 31.823 -0.023 0.000 0.234 39 V HN 0.758 nan 8.190 nan 0.000 0.170 40 E N 1.412 121.606 120.200 -0.010 0.000 2.846 40 E HA 0.384 4.734 4.350 -0.000 0.000 0.211 40 E C 0.735 177.344 176.600 0.016 0.000 0.975 40 E CA 0.733 57.140 56.400 0.011 0.000 1.211 40 E CB 0.599 30.323 29.700 0.040 0.000 1.052 40 E HN 0.956 nan 8.360 nan 0.000 0.487 41 G N 1.739 110.494 108.800 -0.076 0.000 2.311 41 G HA2 0.092 4.052 3.960 -0.000 0.000 0.274 41 G HA3 0.092 4.052 3.960 -0.000 0.000 0.274 41 G C 0.730 175.136 174.900 -0.823 0.000 1.511 41 G CA 0.335 45.246 45.100 -0.315 0.000 1.041 41 G HN 0.039 nan 8.290 nan 0.000 0.527 42 V N -0.616 118.486 119.914 -1.353 0.000 3.549 42 V HA 0.105 4.225 4.120 -0.000 0.000 0.300 42 V C 0.738 176.622 176.094 -0.350 0.000 1.154 42 V CA 1.287 62.969 62.300 -1.030 0.000 1.268 42 V CB 0.177 31.677 31.823 -0.538 0.000 1.054 42 V HN 0.797 nan 8.190 nan 0.000 0.501 43 N N -0.989 117.631 118.700 -0.133 0.000 2.500 43 N HA 0.407 5.147 4.740 -0.000 0.000 0.292 43 N C -0.338 175.156 175.510 -0.026 0.000 0.775 43 N CA 0.185 53.206 53.050 -0.047 0.000 1.052 43 N CB -0.000 38.497 38.487 0.016 0.000 1.737 43 N HN 0.729 nan 8.380 nan 0.000 1.182 44 I N 0.319 120.894 120.570 0.008 0.000 9.142 44 I HA -0.324 3.846 4.170 -0.000 0.000 0.126 44 I C 1.033 177.132 176.117 -0.030 0.000 1.859 44 I CA -0.334 60.965 61.300 -0.002 0.000 2.052 44 I CB -0.392 37.595 38.000 -0.021 0.000 3.947 44 I HN -0.086 nan 8.210 nan 0.000 0.174 45 V N 2.853 122.740 119.914 -0.045 0.000 2.284 45 V HA -0.143 3.977 4.120 -0.000 0.000 0.213 45 V C 0.904 176.846 176.094 -0.254 0.000 0.958 45 V CA 2.239 64.469 62.300 -0.115 0.000 1.018 45 V CB -0.439 31.314 31.823 -0.117 0.000 0.661 45 V HN 1.007 nan 8.190 nan 0.000 0.482 46 K N -3.115 117.063 120.400 -0.370 0.000 9.026 46 K HA -0.062 4.258 4.320 -0.000 0.000 1.043 46 K C 0.045 176.320 176.600 -0.542 0.000 0.881 46 K CA 0.223 56.286 56.287 -0.374 0.000 0.892 46 K CB -0.575 31.749 32.500 -0.293 0.000 1.710 46 K HN 0.194 nan 8.250 nan 0.000 0.797 47 K N 0.588 120.779 120.400 -0.349 0.000 2.218 47 K HA 0.605 4.925 4.320 -0.000 0.000 0.214 47 K C -0.467 176.054 176.600 -0.132 0.000 1.033 47 K CA 0.635 56.784 56.287 -0.231 0.000 0.949 47 K CB -0.059 32.381 32.500 -0.100 0.000 0.993 47 K HN 1.059 nan 8.250 nan 0.000 0.464 48 A N -0.082 122.700 122.820 -0.063 0.000 1.677 48 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 48 A C 0.299 177.925 177.584 0.069 0.000 1.295 48 A CA 0.389 52.451 52.037 0.041 0.000 0.647 48 A CB -1.694 17.412 19.000 0.177 0.000 1.201 48 A HN 0.218 nan 8.150 nan 0.000 0.214 49 V N 1.732 121.659 119.914 0.022 0.000 3.093 49 V HA 0.277 4.397 4.120 -0.000 0.000 0.251 49 V C 0.737 176.822 176.094 -0.014 0.000 1.719 49 V CA 0.755 63.065 62.300 0.015 0.000 1.026 49 V CB -0.621 31.211 31.823 0.015 0.000 0.926 49 V HN 1.586 nan 8.190 nan 0.000 0.396 50 R N -0.568 119.916 120.500 -0.028 0.000 3.787 50 R HA -0.141 4.199 4.340 -0.000 0.000 0.522 50 R C 0.315 176.591 176.300 -0.039 0.000 0.298 50 R CA 0.659 56.730 56.100 -0.048 0.000 1.623 50 R CB -0.590 29.661 30.300 -0.082 0.000 1.117 50 R HN 0.104 nan 8.270 nan 0.000 0.540 51 V N 0.243 120.132 119.914 -0.043 0.000 3.406 51 V HA 0.038 4.158 4.120 -0.000 0.000 0.263 51 V C 0.399 176.472 176.094 -0.035 0.000 1.172 51 V CA 1.580 63.861 62.300 -0.032 0.000 1.140 51 V CB 0.184 31.990 31.823 -0.028 0.000 0.784 51 V HN 0.805 nan 8.190 nan 0.000 0.467 52 S N -1.607 114.063 115.700 -0.050 0.000 2.888 52 S HA 0.175 4.645 4.470 -0.000 0.000 0.145 52 S C -2.933 171.615 174.600 -0.087 0.000 0.705 52 S CA -0.875 57.294 58.200 -0.052 0.000 0.891 52 S CB -0.020 63.156 63.200 -0.040 0.000 1.592 52 S HN 0.137 nan 8.310 nan 0.000 0.514 53 P HA -0.057 nan 4.420 nan 0.000 0.197 53 P C -0.089 177.095 177.300 -0.194 0.000 1.121 53 P CA 0.622 63.632 63.100 -0.151 0.000 1.318 53 P CB -0.266 31.379 31.700 -0.092 0.000 1.634 54 K N 4.731 124.966 120.400 -0.274 0.000 2.416 54 K HA 0.059 4.379 4.320 -0.000 0.000 0.283 54 K C -0.056 176.264 176.600 -0.467 0.000 1.037 54 K CA -0.337 55.811 56.287 -0.231 0.000 0.995 54 K CB -0.088 32.315 32.500 -0.162 0.000 0.938 54 K HN 0.350 nan 8.250 nan 0.000 0.475 55 Y N -0.309 119.996 120.300 0.009 0.000 2.506 55 Y HA -0.348 4.202 4.550 0.000 0.000 0.031 55 Y C -2.352 173.555 175.900 0.012 0.000 1.701 55 Y CA -0.372 57.733 58.100 0.009 0.000 1.419 55 Y CB -2.052 36.413 38.460 0.009 0.000 2.065 55 Y HN 0.788 nan 8.280 nan 0.000 0.254 56 P HA -0.317 nan 4.420 nan 0.000 0.283 56 P C 0.712 178.037 177.300 0.042 0.000 1.671 56 P CA 2.575 65.754 63.100 0.132 0.000 1.549 56 P CB -0.011 31.808 31.700 0.199 0.000 0.494 57 Q N -1.971 117.862 119.800 0.056 0.000 2.875 57 Q HA 0.437 4.777 4.340 -0.000 0.000 0.285 57 Q C 1.662 177.669 176.000 0.011 0.000 1.123 57 Q CA 0.681 56.498 55.803 0.024 0.000 0.476 57 Q CB -0.388 28.378 28.738 0.047 0.000 4.981 57 Q HN 0.592 nan 8.270 nan 0.000 0.362 58 G N -1.384 107.458 108.800 0.071 0.000 2.293 58 G HA2 0.416 4.376 3.960 -0.000 0.000 0.180 58 G HA3 0.416 4.376 3.960 -0.000 0.000 0.180 58 G C 0.211 175.193 174.900 0.136 0.000 1.517 58 G CA 0.381 45.527 45.100 0.077 0.000 0.645 58 G HN 0.753 nan 8.290 nan 0.000 1.119 59 G N -0.880 108.037 108.800 0.195 0.000 2.707 59 G HA2 0.060 4.020 3.960 -0.000 0.000 0.686 59 G HA3 0.060 4.020 3.960 -0.000 0.000 0.686 59 G C -0.121 175.037 174.900 0.431 0.000 1.315 59 G CA -0.010 45.236 45.100 0.243 0.000 0.832 59 G HN 0.459 nan 8.290 nan 0.000 0.573 60 F N -0.291 119.673 119.950 0.022 0.000 2.581 60 F HA 0.337 4.864 4.527 -0.000 0.000 0.278 60 F C 2.714 178.526 175.800 0.020 0.000 1.000 60 F CA 0.325 58.336 58.000 0.019 0.000 1.230 60 F CB -0.345 38.665 39.000 0.017 0.000 1.008 60 F HN 0.398 nan 8.300 nan 0.000 0.695 61 I N 0.239 120.924 120.570 0.191 0.000 2.068 61 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 61 I C 1.409 177.560 176.117 0.057 0.000 1.046 61 I CA 1.820 63.184 61.300 0.106 0.000 1.306 61 I CB -0.938 37.114 38.000 0.086 0.000 1.023 61 I HN 0.193 nan 8.210 nan 0.000 0.399 62 E N -0.519 119.713 120.200 0.055 0.000 3.221 62 E HA -0.209 4.141 4.350 -0.000 0.000 0.267 62 E C 0.296 176.906 176.600 0.017 0.000 1.421 62 E CA 1.325 57.740 56.400 0.026 0.000 1.922 62 E CB -0.680 29.014 29.700 -0.011 0.000 2.010 62 E HN 0.392 nan 8.360 nan 0.000 0.520 63 K N 0.406 120.805 120.400 -0.002 0.000 2.296 63 K HA 0.629 4.949 4.320 -0.000 0.000 0.243 63 K C -0.808 175.775 176.600 -0.029 0.000 1.082 63 K CA -0.726 55.555 56.287 -0.010 0.000 0.929 63 K CB 0.728 33.221 32.500 -0.012 0.000 1.353 63 K HN 0.279 nan 8.250 nan 0.000 0.536 64 E N 0.338 120.512 120.200 -0.043 0.000 2.191 64 E HA 0.443 4.793 4.350 -0.000 0.000 0.274 64 E C -1.141 175.405 176.600 -0.090 0.000 0.948 64 E CA -0.837 55.515 56.400 -0.080 0.000 0.802 64 E CB 1.620 31.269 29.700 -0.085 0.000 1.137 64 E HN 0.582 nan 8.360 nan 0.000 0.397 65 A N 3.556 126.301 122.820 -0.125 0.000 2.425 65 A HA 0.316 4.636 4.320 -0.000 0.000 0.249 65 A C -1.562 175.961 177.584 -0.102 0.000 1.084 65 A CA -1.050 50.924 52.037 -0.104 0.000 0.781 65 A CB 0.055 18.987 19.000 -0.113 0.000 1.019 65 A HN 0.529 nan 8.150 nan 0.000 0.490 66 P HA -0.001 nan 4.420 nan 0.000 0.218 66 P C -0.077 177.183 177.300 -0.068 0.000 1.149 66 P CA 0.962 64.023 63.100 -0.066 0.000 0.817 66 P CB -0.695 30.976 31.700 -0.050 0.000 0.785 67 L N -4.404 116.789 121.223 -0.050 0.000 1.129 67 L HA -0.210 4.130 4.340 -0.000 0.000 0.369 67 L C 0.086 176.960 176.870 0.007 0.000 1.005 67 L CA 0.314 55.146 54.840 -0.014 0.000 1.201 67 L CB -2.548 39.489 42.059 -0.036 0.000 0.072 67 L HN 0.240 nan 8.230 nan 0.000 0.259 68 H N 2.866 121.926 119.070 -0.017 0.000 3.173 68 H HA 0.120 4.676 4.556 -0.000 0.000 0.311 68 H C 1.374 176.655 175.328 -0.077 0.000 0.972 68 H CA 1.051 57.096 56.048 -0.005 0.000 1.384 68 H CB 1.031 30.823 29.762 0.050 0.000 1.349 68 H HN 0.983 nan 8.280 nan 0.000 0.582 69 A N 3.791 126.331 122.820 -0.467 0.000 2.225 69 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 69 A C 2.321 179.791 177.584 -0.190 0.000 1.164 69 A CA 1.323 53.085 52.037 -0.459 0.000 0.710 69 A CB -0.224 18.210 19.000 -0.942 0.000 0.780 69 A HN 0.650 nan 8.150 nan 0.000 0.473 70 S N -0.838 114.992 115.700 0.216 0.000 2.558 70 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 70 S C 1.515 176.206 174.600 0.151 0.000 0.975 70 S CA 0.532 58.906 58.200 0.290 0.000 0.912 70 S CB -0.155 63.322 63.200 0.463 0.000 0.776 70 S HN 0.469 nan 8.310 nan 0.000 0.526 71 K N 1.522 121.994 120.400 0.120 0.000 2.314 71 K HA 0.190 4.510 4.320 -0.000 0.000 0.198 71 K C 1.051 177.672 176.600 0.035 0.000 1.045 71 K CA 0.500 56.828 56.287 0.070 0.000 0.988 71 K CB -0.621 31.921 32.500 0.070 0.000 0.783 71 K HN 0.522 nan 8.250 nan 0.000 0.484 72 V N -0.217 119.703 119.914 0.009 0.000 2.837 72 V HA 0.524 4.644 4.120 -0.000 0.000 0.310 72 V C -0.448 175.640 176.094 -0.010 0.000 1.059 72 V CA -1.017 61.277 62.300 -0.010 0.000 1.004 72 V CB 1.442 33.241 31.823 -0.040 0.000 1.045 72 V HN 0.098 nan 8.190 nan 0.000 0.465 73 R N 3.427 123.921 120.500 -0.009 0.000 2.538 73 R HA 0.521 4.861 4.340 -0.000 0.000 0.292 73 R C -2.875 173.416 176.300 -0.015 0.000 1.008 73 R CA -1.830 54.266 56.100 -0.007 0.000 0.896 73 R CB 2.303 32.606 30.300 0.005 0.000 1.187 73 R HN 0.616 nan 8.270 nan 0.000 0.440 74 P HA 0.125 nan 4.420 nan 0.000 0.272 74 P C -0.415 176.878 177.300 -0.013 0.000 1.248 74 P CA -0.047 63.038 63.100 -0.024 0.000 0.799 74 P CB 1.264 32.948 31.700 -0.027 0.000 0.997 75 I N -0.883 119.681 120.570 -0.011 0.000 2.724 75 I HA 0.258 4.428 4.170 -0.000 0.000 0.284 75 I C -1.960 174.154 176.117 -0.005 0.000 1.388 75 I CA -0.421 60.876 61.300 -0.006 0.000 1.081 75 I CB 0.876 38.874 38.000 -0.004 0.000 1.368 75 I HN 0.392 nan 8.210 nan 0.000 0.429 76 C N 8.297 127.596 119.300 -0.003 0.000 2.609 76 C HA 0.632 5.092 4.460 -0.000 0.000 0.313 76 C C -2.299 172.691 174.990 -0.001 0.000 1.175 76 C CA -0.895 58.122 59.018 -0.003 0.000 1.434 76 C CB 1.881 29.620 27.740 -0.003 0.000 2.005 76 C HN 0.750 nan 8.230 nan 0.000 0.471 77 P HA -0.123 nan 4.420 nan 0.000 0.014 77 P C -0.326 176.975 177.300 0.001 0.000 0.565 77 P CA 2.116 65.216 63.100 -0.000 0.000 1.034 77 P CB -0.729 30.971 31.700 -0.001 0.000 1.907 78 A N -1.693 121.128 122.820 0.001 0.000 2.549 78 A HA 0.090 4.410 4.320 -0.000 0.000 0.308 78 A C 0.670 178.255 177.584 0.002 0.000 0.881 78 A CA -0.279 51.759 52.037 0.002 0.000 0.562 78 A CB -0.664 18.337 19.000 0.003 0.000 1.429 78 A HN 0.001 nan 8.150 nan 0.000 0.463 79 C N 1.772 121.074 119.300 0.003 0.000 2.458 79 C HA 0.323 4.783 4.460 -0.000 0.000 0.341 79 C C 2.365 177.358 174.990 0.004 0.000 1.536 79 C CA 1.674 60.694 59.018 0.004 0.000 1.442 79 C CB -2.515 25.228 27.740 0.006 0.000 1.462 79 C HN 2.616 nan 8.230 nan 0.000 0.623 80 G N 0.533 109.334 108.800 0.002 0.000 4.293 80 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.222 80 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.222 80 G C 0.607 175.509 174.900 0.004 0.000 1.452 80 G CA 1.134 46.235 45.100 0.001 0.000 1.312 80 G HN 0.657 nan 8.290 nan 0.000 0.709 81 K N -0.515 119.889 120.400 0.007 0.000 1.135 81 K HA -0.191 4.129 4.320 -0.000 0.000 0.764 81 K C -2.145 174.461 176.600 0.011 0.000 1.864 81 K CA 0.678 56.971 56.287 0.010 0.000 1.361 81 K CB -1.407 31.099 32.500 0.009 0.000 2.469 81 K HN 0.493 nan 8.250 nan 0.000 0.418 82 P HA -0.056 nan 4.420 nan 0.000 0.276 82 P C -0.507 176.801 177.300 0.014 0.000 1.264 82 P CA 0.065 63.175 63.100 0.018 0.000 0.815 82 P CB 0.430 32.142 31.700 0.020 0.000 1.121 83 T N -0.609 113.955 114.554 0.017 0.000 2.937 83 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 83 T C -0.463 174.248 174.700 0.018 0.000 0.991 83 T CA -0.790 61.319 62.100 0.014 0.000 0.990 83 T CB 0.366 69.240 68.868 0.010 0.000 0.991 83 T HN 0.160 nan 8.240 nan 0.000 0.440 84 R N 2.231 122.742 120.500 0.018 0.000 2.541 84 R HA 0.813 5.153 4.340 -0.000 0.000 0.254 84 R C -0.489 175.823 176.300 0.020 0.000 1.130 84 R CA -0.905 55.207 56.100 0.019 0.000 1.152 84 R CB 1.111 31.422 30.300 0.019 0.000 1.222 84 R HN 0.440 nan 8.270 nan 0.000 0.579 85 V N 0.429 120.356 119.914 0.021 0.000 2.815 85 V HA 0.510 4.630 4.120 -0.000 0.000 0.314 85 V C -0.142 175.969 176.094 0.028 0.000 1.064 85 V CA -0.927 61.387 62.300 0.023 0.000 0.952 85 V CB 1.857 33.693 31.823 0.021 0.000 1.020 85 V HN 0.609 nan 8.190 nan 0.000 0.439 86 R N 0.810 121.331 120.500 0.034 0.000 2.832 86 R HA 0.446 4.786 4.340 -0.000 0.000 0.271 86 R C 1.050 177.383 176.300 0.055 0.000 0.996 86 R CA -0.742 55.388 56.100 0.050 0.000 0.977 86 R CB 1.914 32.251 30.300 0.062 0.000 1.168 86 R HN 0.851 nan 8.270 nan 0.000 0.482 87 K N 1.086 121.527 120.400 0.069 0.000 2.062 87 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 87 K C 0.336 177.007 176.600 0.119 0.000 1.051 87 K CA 0.807 57.122 56.287 0.046 0.000 0.941 87 K CB 0.084 32.556 32.500 -0.048 0.000 0.719 87 K HN 0.427 nan 8.250 nan 0.000 0.440 88 K N -1.573 118.974 120.400 0.246 0.000 3.572 88 K HA -0.213 4.107 4.320 -0.000 0.000 0.306 88 K C -0.352 176.493 176.600 0.409 0.000 1.286 88 K CA 1.153 57.597 56.287 0.261 0.000 1.010 88 K CB -1.872 30.704 32.500 0.126 0.000 1.268 88 K HN 0.383 nan 8.250 nan 0.000 0.438 89 F N -2.758 117.193 119.950 0.002 0.000 3.048 89 F HA -0.284 4.243 4.527 -0.000 0.000 0.287 89 F C 0.812 176.614 175.800 0.002 0.000 0.796 89 F CA 1.458 59.459 58.000 0.002 0.000 1.111 89 F CB -1.811 37.190 39.000 0.002 0.000 1.320 89 F HN 0.246 nan 8.300 nan 0.000 0.430 90 L N -6.473 114.840 121.223 0.151 0.000 5.014 90 L HA 0.437 4.777 4.340 -0.000 0.000 0.507 90 L C 0.412 177.316 176.870 0.057 0.000 0.848 90 L CA 0.133 55.025 54.840 0.087 0.000 2.035 90 L CB -0.135 41.975 42.059 0.086 0.000 1.926 90 L HN -0.098 nan 8.230 nan 0.000 0.609 91 E N 0.598 120.835 120.200 0.061 0.000 4.559 91 E HA 0.523 4.873 4.350 -0.000 0.000 0.154 91 E C -1.091 175.531 176.600 0.038 0.000 1.183 91 E CA -0.103 56.322 56.400 0.042 0.000 0.787 91 E CB 0.797 30.520 29.700 0.040 0.000 2.055 91 E HN 0.174 nan 8.360 nan 0.000 0.445 92 N N -0.443 118.280 118.700 0.038 0.000 4.383 92 N HA 0.358 5.098 4.740 -0.000 0.000 0.183 92 N C -1.251 174.278 175.510 0.031 0.000 1.040 92 N CA 0.343 53.413 53.050 0.034 0.000 1.126 92 N CB 1.081 39.582 38.487 0.023 0.000 1.593 92 N HN 0.465 nan 8.380 nan 0.000 0.856 93 G N 1.435 110.255 108.800 0.034 0.000 2.949 93 G HA2 0.679 4.639 3.960 -0.000 0.000 0.285 93 G HA3 0.679 4.639 3.960 -0.000 0.000 0.285 93 G C -1.261 173.654 174.900 0.024 0.000 1.395 93 G CA -0.709 44.407 45.100 0.026 0.000 0.901 93 G HN 0.476 nan 8.290 nan 0.000 0.519 94 K N -0.352 120.059 120.400 0.018 0.000 2.185 94 K HA 0.740 5.060 4.320 -0.000 0.000 0.240 94 K C -0.742 175.867 176.600 0.015 0.000 0.983 94 K CA -0.814 55.482 56.287 0.015 0.000 0.873 94 K CB 2.322 34.827 32.500 0.009 0.000 1.118 94 K HN 0.521 nan 8.250 nan 0.000 0.441 95 K N 1.474 121.882 120.400 0.015 0.000 2.610 95 K HA 0.207 4.527 4.320 -0.000 0.000 0.267 95 K C -0.843 175.765 176.600 0.013 0.000 0.943 95 K CA -0.504 55.791 56.287 0.013 0.000 0.862 95 K CB 1.067 33.577 32.500 0.018 0.000 1.376 95 K HN 0.631 nan 8.250 nan 0.000 0.412 96 I N 1.772 122.348 120.570 0.010 0.000 2.787 96 I HA 0.123 4.293 4.170 -0.000 0.000 0.185 96 I C 0.949 177.073 176.117 0.012 0.000 1.377 96 I CA -0.353 60.953 61.300 0.010 0.000 0.609 96 I CB 0.065 38.070 38.000 0.007 0.000 1.848 96 I HN 0.622 nan 8.210 nan 0.000 1.026 97 R N 0.358 120.865 120.500 0.011 0.000 3.472 97 R HA 0.654 4.994 4.340 -0.000 0.000 0.322 97 R C -1.599 174.707 176.300 0.009 0.000 1.330 97 R CA -0.340 55.767 56.100 0.011 0.000 1.387 97 R CB 0.280 30.587 30.300 0.011 0.000 1.446 97 R HN 0.363 nan 8.270 nan 0.000 0.628 98 V N 0.419 120.339 119.914 0.009 0.000 2.715 98 V HA -0.091 4.029 4.120 -0.000 0.000 0.396 98 V C -1.036 175.061 176.094 0.006 0.000 1.077 98 V CA -0.445 61.859 62.300 0.007 0.000 1.801 98 V CB -0.312 31.514 31.823 0.006 0.000 2.299 98 V HN 0.881 nan 8.190 nan 0.000 0.481 99 C N 2.181 121.484 119.300 0.005 0.000 0.173 99 C HA 0.353 4.813 4.460 -0.000 0.000 0.019 99 C C 0.407 175.400 174.990 0.005 0.000 0.172 99 C CA -0.314 58.706 59.018 0.003 0.000 0.510 99 C CB -1.516 26.225 27.740 0.002 0.000 3.211 99 C HN 2.417 nan 8.230 nan 0.000 1.117 100 A N 3.404 126.226 122.820 0.004 0.000 2.292 100 A HA 0.893 5.213 4.320 -0.000 0.000 0.319 100 A C 0.108 177.694 177.584 0.004 0.000 1.206 100 A CA 0.766 52.806 52.037 0.006 0.000 0.835 100 A CB 1.089 20.092 19.000 0.005 0.000 1.164 100 A HN 1.783 nan 8.150 nan 0.000 0.505 101 K N -0.695 119.708 120.400 0.005 0.000 2.972 101 K HA 0.033 4.353 4.320 -0.000 0.000 0.853 101 K C -0.424 176.174 176.600 -0.002 0.000 2.102 101 K CA 0.488 56.777 56.287 0.003 0.000 1.382 101 K CB -1.223 31.278 32.500 0.001 0.000 2.605 101 K HN 2.478 nan 8.250 nan 0.000 0.218 102 C N 0.000 119.296 119.300 -0.006 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