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 3oh7_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 0.000 176.299 176.300 -0.002 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 3 V N 2.553 122.470 119.914 0.005 0.000 1.641 3 V HA -0.489 3.631 4.120 0.000 0.000 0.051 3 V C 1.914 178.011 176.094 0.006 0.000 0.896 3 V CA 2.616 64.922 62.300 0.010 0.000 1.748 3 V CB -1.222 30.604 31.823 0.006 0.000 1.701 3 V HN 0.769 nan 8.190 nan 0.000 0.822 4 K N 1.181 121.573 120.400 -0.014 0.000 2.442 4 K HA 0.036 4.356 4.320 0.000 0.000 0.198 4 K C 0.962 177.503 176.600 -0.099 0.000 1.042 4 K CA 1.411 57.672 56.287 -0.043 0.000 0.958 4 K CB -0.075 32.389 32.500 -0.060 0.000 0.766 4 K HN 0.752 nan 8.250 nan 0.000 0.474 5 M N 0.680 120.253 119.600 -0.045 0.000 2.369 5 M HA 0.395 4.875 4.480 0.000 0.000 0.291 5 M C -0.212 176.183 176.300 0.159 0.000 1.178 5 M CA -0.779 54.508 55.300 -0.021 0.000 0.996 5 M CB 0.680 33.317 32.600 0.061 0.000 1.472 5 M HN 0.169 nan 8.290 nan 0.000 0.496 6 H N -1.965 117.110 119.070 0.009 0.000 2.838 6 H HA 0.231 4.787 4.556 0.000 0.000 0.269 6 H C 0.366 175.664 175.328 -0.050 0.000 1.463 6 H CA -0.441 55.613 56.048 0.010 0.000 1.141 6 H CB -0.712 28.998 29.762 -0.085 0.000 1.821 6 H HN 0.492 nan 8.280 nan 0.000 0.544 7 V N -0.515 119.319 119.914 -0.135 0.000 2.240 7 V HA -0.307 3.813 4.120 0.000 0.000 0.257 7 V C 0.660 176.616 176.094 -0.230 0.000 1.067 7 V CA 2.626 64.820 62.300 -0.177 0.000 1.067 7 V CB -1.439 30.304 31.823 -0.134 0.000 0.683 7 V HN 0.739 nan 8.190 nan 0.000 0.461 8 K N 0.176 120.345 120.400 -0.385 0.000 2.208 8 K HA 0.737 5.057 4.320 0.000 0.000 0.240 8 K C -0.083 176.391 176.600 -0.209 0.000 1.088 8 K CA -0.693 55.449 56.287 -0.243 0.000 0.902 8 K CB 0.983 33.368 32.500 -0.192 0.000 1.355 8 K HN 0.600 nan 8.250 nan 0.000 0.526 9 K N -1.682 118.640 120.400 -0.130 0.000 1.698 9 K HA 0.321 4.641 4.320 0.000 0.000 0.273 9 K C 0.973 177.536 176.600 -0.062 0.000 0.736 9 K CA -0.590 55.648 56.287 -0.081 0.000 0.426 9 K CB -0.457 32.013 32.500 -0.050 0.000 2.492 9 K HN 0.481 nan 8.250 nan 0.000 0.860 10 G N 1.928 110.704 108.800 -0.041 0.000 3.028 10 G HA2 -0.077 3.883 3.960 0.000 0.000 0.205 10 G HA3 -0.077 3.883 3.960 0.000 0.000 0.205 10 G C 0.107 174.987 174.900 -0.033 0.000 1.182 10 G CA 0.819 45.899 45.100 -0.034 0.000 0.860 10 G HN 0.589 nan 8.290 nan 0.000 0.507 11 D N -0.198 120.178 120.400 -0.041 0.000 2.149 11 D HA 0.312 4.952 4.640 0.000 0.000 0.291 11 D C 0.083 176.364 176.300 -0.032 0.000 1.134 11 D CA -0.046 53.933 54.000 -0.035 0.000 1.056 11 D CB -0.179 40.599 40.800 -0.037 0.000 1.151 11 D HN -0.143 nan 8.370 nan 0.000 0.479 12 T N -0.550 113.985 114.554 -0.031 0.000 3.335 12 T HA 0.518 4.868 4.350 0.000 0.000 0.321 12 T C -0.886 173.800 174.700 -0.023 0.000 0.960 12 T CA -0.737 61.349 62.100 -0.024 0.000 1.034 12 T CB 0.878 69.737 68.868 -0.016 0.000 1.040 12 T HN 0.478 nan 8.240 nan 0.000 0.454 13 V N 2.168 122.068 119.914 -0.023 0.000 2.919 13 V HA 0.903 5.023 4.120 0.000 0.000 0.316 13 V C -0.376 175.716 176.094 -0.004 0.000 1.077 13 V CA -1.169 61.119 62.300 -0.020 0.000 0.977 13 V CB 1.748 33.551 31.823 -0.032 0.000 1.039 13 V HN 0.658 nan 8.190 nan 0.000 0.441 14 L N 2.675 123.899 121.223 0.001 0.000 2.439 14 L HA 0.747 5.087 4.340 0.000 0.000 0.259 14 L C -0.041 176.841 176.870 0.021 0.000 1.129 14 L CA 0.196 55.045 54.840 0.014 0.000 0.803 14 L CB 1.584 43.651 42.059 0.014 0.000 1.161 14 L HN 0.683 nan 8.230 nan 0.000 0.462 15 V N 1.699 121.636 119.914 0.038 0.000 2.881 15 V HA 0.794 4.914 4.120 0.000 0.000 0.316 15 V C 0.235 176.362 176.094 0.054 0.000 1.070 15 V CA -0.019 62.313 62.300 0.053 0.000 0.976 15 V CB 1.377 33.250 31.823 0.084 0.000 1.038 15 V HN 0.894 nan 8.190 nan 0.000 0.446 16 A N 1.026 123.882 122.820 0.059 0.000 2.524 16 A HA 0.421 4.741 4.320 0.000 0.000 0.267 16 A C 1.126 178.748 177.584 0.064 0.000 0.881 16 A CA 0.452 52.522 52.037 0.055 0.000 1.077 16 A CB 0.010 19.036 19.000 0.044 0.000 1.220 16 A HN 0.925 nan 8.150 nan 0.000 0.488 17 S N 0.014 115.765 115.700 0.084 0.000 2.159 17 S HA 0.386 4.856 4.470 0.000 0.000 0.163 17 S C 1.386 176.036 174.600 0.083 0.000 1.394 17 S CA 1.384 59.639 58.200 0.092 0.000 2.434 17 S CB -0.625 62.646 63.200 0.118 0.000 0.341 17 S HN 1.106 nan 8.310 nan 0.000 0.348 18 G N 0.103 108.967 108.800 0.107 0.000 2.474 18 G HA2 0.289 4.249 3.960 0.000 0.000 0.182 18 G HA3 0.289 4.249 3.960 0.000 0.000 0.182 18 G C 1.066 176.015 174.900 0.082 0.000 1.702 18 G CA -0.003 45.146 45.100 0.082 0.000 0.708 18 G HN 0.497 nan 8.290 nan 0.000 0.753 19 K N -0.367 120.107 120.400 0.123 0.000 2.103 19 K HA -0.046 4.274 4.320 0.000 0.000 0.207 19 K C 1.414 177.920 176.600 -0.156 0.000 1.048 19 K CA 1.357 57.646 56.287 0.004 0.000 0.930 19 K CB -0.210 32.331 32.500 0.068 0.000 0.716 19 K HN 0.372 nan 8.250 nan 0.000 0.444 20 Y N 1.074 121.384 120.300 0.016 0.000 2.583 20 Y HA 0.123 4.673 4.550 0.000 0.000 0.294 20 Y C -0.007 175.902 175.900 0.014 0.000 1.170 20 Y CA -0.887 57.222 58.100 0.015 0.000 1.265 20 Y CB -0.214 38.256 38.460 0.016 0.000 1.119 20 Y HN -0.198 nan 8.280 nan 0.000 0.522 21 K N 1.580 122.033 120.400 0.087 0.000 2.404 21 K HA 0.089 4.409 4.320 0.000 0.000 0.271 21 K C 0.980 177.609 176.600 0.048 0.000 1.130 21 K CA 1.051 57.374 56.287 0.060 0.000 1.181 21 K CB -0.743 31.775 32.500 0.029 0.000 0.840 21 K HN 0.583 nan 8.250 nan 0.000 0.483 22 G N 4.330 113.165 108.800 0.057 0.000 2.256 22 G HA2 -0.283 3.677 3.960 0.000 0.000 0.272 22 G HA3 -0.283 3.677 3.960 0.000 0.000 0.272 22 G C -0.487 174.440 174.900 0.044 0.000 1.076 22 G CA 0.221 45.346 45.100 0.042 0.000 0.882 22 G HN 0.643 nan 8.290 nan 0.000 0.497 23 R N -0.320 120.222 120.500 0.070 0.000 2.338 23 R HA 0.513 4.853 4.340 0.000 0.000 0.317 23 R C 0.479 176.811 176.300 0.054 0.000 0.968 23 R CA -0.813 55.329 56.100 0.069 0.000 0.849 23 R CB 1.962 32.332 30.300 0.116 0.000 1.128 23 R HN 0.116 nan 8.270 nan 0.000 0.448 24 V N 1.575 121.510 119.914 0.036 0.000 2.811 24 V HA 0.552 4.672 4.120 0.000 0.000 0.302 24 V C 0.932 177.040 176.094 0.024 0.000 1.063 24 V CA -0.141 62.173 62.300 0.024 0.000 1.088 24 V CB 1.298 33.130 31.823 0.016 0.000 0.982 24 V HN 1.026 nan 8.190 nan 0.000 0.485 25 G N 2.326 111.134 108.800 0.012 0.000 2.667 25 G HA2 0.446 4.406 3.960 0.000 0.000 0.294 25 G HA3 0.446 4.406 3.960 0.000 0.000 0.294 25 G C -1.079 173.817 174.900 -0.006 0.000 1.467 25 G CA -0.768 44.336 45.100 0.007 0.000 0.852 25 G HN 0.612 nan 8.290 nan 0.000 0.521 26 K N -0.454 119.940 120.400 -0.009 0.000 2.614 26 K HA 0.535 4.855 4.320 0.000 0.000 0.275 26 K C 1.130 177.715 176.600 -0.025 0.000 1.055 26 K CA -0.446 55.832 56.287 -0.015 0.000 0.961 26 K CB 0.255 32.747 32.500 -0.012 0.000 1.220 26 K HN 0.371 nan 8.250 nan 0.000 0.491 27 V N 1.804 121.701 119.914 -0.028 0.000 3.233 27 V HA -0.195 3.925 4.120 0.000 0.000 0.290 27 V C 1.273 177.342 176.094 -0.042 0.000 1.275 27 V CA 0.953 63.230 62.300 -0.037 0.000 1.375 27 V CB -0.054 31.750 31.823 -0.032 0.000 0.980 27 V HN 0.902 nan 8.190 nan 0.000 0.521 28 K N 0.239 120.606 120.400 -0.054 0.000 2.374 28 K HA 0.175 4.495 4.320 0.000 0.000 0.202 28 K C 0.150 176.719 176.600 -0.051 0.000 1.040 28 K CA 0.172 56.424 56.287 -0.058 0.000 1.085 28 K CB 0.379 32.832 32.500 -0.079 0.000 0.873 28 K HN 0.613 nan 8.250 nan 0.000 0.539 29 E N 0.984 121.158 120.200 -0.044 0.000 2.297 29 E HA -0.148 4.202 4.350 0.000 0.000 0.228 29 E C -0.667 175.914 176.600 -0.032 0.000 1.213 29 E CA 0.706 57.086 56.400 -0.033 0.000 0.712 29 E CB -2.328 27.356 29.700 -0.027 0.000 1.202 29 E HN 0.258 nan 8.360 nan 0.000 0.376 30 V N 1.059 120.949 119.914 -0.040 0.000 3.233 30 V HA -0.324 3.796 4.120 0.000 0.000 0.265 30 V C 1.875 177.967 176.094 -0.002 0.000 1.650 30 V CA 1.113 63.403 62.300 -0.017 0.000 1.577 30 V CB -0.029 31.801 31.823 0.011 0.000 0.822 30 V HN 0.418 nan 8.190 nan 0.000 0.416 31 L N 7.951 129.170 121.223 -0.005 0.000 1.910 31 L HA -0.006 4.334 4.340 0.000 0.000 0.221 31 L C 0.221 177.076 176.870 -0.025 0.000 1.084 31 L CA 2.834 57.663 54.840 -0.018 0.000 0.779 31 L CB -1.824 40.223 42.059 -0.020 0.000 0.888 31 L HN 0.730 nan 8.230 nan 0.000 0.432 32 P HA 0.124 nan 4.420 nan 0.000 0.302 32 P C 0.682 177.932 177.300 -0.084 0.000 1.455 32 P CA 0.050 63.070 63.100 -0.134 0.000 1.200 32 P CB 0.249 31.744 31.700 -0.342 0.000 1.586 33 K N 0.729 121.106 120.400 -0.039 0.000 2.585 33 K HA -0.026 4.294 4.320 0.000 0.000 0.194 33 K C 1.219 177.828 176.600 0.015 0.000 1.037 33 K CA 0.908 57.188 56.287 -0.013 0.000 0.964 33 K CB 0.016 32.510 32.500 -0.009 0.000 0.787 33 K HN 0.212 nan 8.250 nan 0.000 0.488 34 K N -1.398 119.017 120.400 0.025 0.000 2.481 34 K HA 0.048 4.368 4.320 0.000 0.000 0.210 34 K C -0.675 176.003 176.600 0.129 0.000 1.161 34 K CA -0.235 56.091 56.287 0.064 0.000 1.023 34 K CB 0.543 33.071 32.500 0.047 0.000 0.971 34 K HN 0.001 nan 8.250 nan 0.000 0.577 35 Y N 0.631 120.875 120.300 -0.094 0.000 3.234 35 Y HA -0.367 4.183 4.550 0.000 0.000 0.207 35 Y C -0.710 175.072 175.900 -0.196 0.000 1.316 35 Y CA 0.244 58.252 58.100 -0.153 0.000 1.309 35 Y CB -1.200 37.147 38.460 -0.188 0.000 1.408 35 Y HN 0.191 nan 8.280 nan 0.000 0.544 36 A N -0.379 122.393 122.820 -0.080 0.000 2.435 36 A HA 0.896 5.216 4.320 0.000 0.000 0.296 36 A C 0.169 177.705 177.584 -0.081 0.000 1.147 36 A CA -0.195 51.802 52.037 -0.067 0.000 0.775 36 A CB 1.337 20.341 19.000 0.006 0.000 1.340 36 A HN 0.804 nan 8.150 nan 0.000 0.427 37 V N -1.737 118.133 119.914 -0.073 0.000 5.707 37 V HA 0.719 4.839 4.120 0.000 0.000 0.154 37 V C 0.966 177.023 176.094 -0.061 0.000 1.079 37 V CA 0.603 62.853 62.300 -0.084 0.000 1.339 37 V CB -0.175 31.587 31.823 -0.102 0.000 2.372 37 V HN 1.068 nan 8.190 nan 0.000 0.319 38 I N -3.376 117.156 120.570 -0.063 0.000 3.301 38 I HA 0.023 4.193 4.170 0.000 0.000 0.234 38 I C 1.120 177.193 176.117 -0.073 0.000 1.024 38 I CA 0.807 62.069 61.300 -0.064 0.000 1.515 38 I CB -0.085 37.884 38.000 -0.051 0.000 2.321 38 I HN 0.482 nan 8.210 nan 0.000 0.394 39 V N 1.023 120.902 119.914 -0.059 0.000 0.686 39 V HA -0.410 3.710 4.120 0.000 0.000 0.092 39 V C 0.223 176.290 176.094 -0.045 0.000 0.856 39 V CA 2.397 64.668 62.300 -0.049 0.000 3.113 39 V CB -1.053 30.741 31.823 -0.047 0.000 0.236 39 V HN 0.720 nan 8.190 nan 0.000 0.173 40 E N 0.344 120.512 120.200 -0.054 0.000 2.904 40 E HA 0.335 4.685 4.350 0.000 0.000 0.162 40 E C 0.368 176.917 176.600 -0.084 0.000 0.909 40 E CA 0.743 57.118 56.400 -0.042 0.000 1.368 40 E CB 0.455 30.159 29.700 0.006 0.000 1.007 40 E HN 0.847 nan 8.360 nan 0.000 0.451 41 G N 0.967 109.628 108.800 -0.233 0.000 3.086 41 G HA2 0.234 4.194 3.960 0.000 0.000 0.159 41 G HA3 0.234 4.194 3.960 0.000 0.000 0.159 41 G C 0.335 174.596 174.900 -1.066 0.000 1.654 41 G CA -0.191 44.475 45.100 -0.723 0.000 1.078 41 G HN 0.001 nan 8.290 nan 0.000 0.558 42 V N 1.735 120.921 119.914 -1.214 0.000 3.036 42 V HA -0.133 3.987 4.120 0.000 0.000 0.283 42 V C 0.788 176.706 176.094 -0.294 0.000 1.064 42 V CA 1.051 62.983 62.300 -0.614 0.000 1.222 42 V CB -0.716 30.952 31.823 -0.257 0.000 0.785 42 V HN 0.604 nan 8.190 nan 0.000 0.433 43 N N 2.546 121.170 118.700 -0.126 0.000 2.210 43 N HA 0.266 5.006 4.740 0.000 0.000 0.203 43 N C 0.426 175.953 175.510 0.027 0.000 1.175 43 N CA -0.280 52.755 53.050 -0.024 0.000 0.894 43 N CB 0.081 38.591 38.487 0.038 0.000 1.041 43 N HN 0.707 nan 8.380 nan 0.000 0.506 44 I N 0.732 121.332 120.570 0.050 0.000 3.316 44 I HA -0.255 3.915 4.170 0.000 0.000 0.349 44 I C 0.320 176.467 176.117 0.050 0.000 1.127 44 I CA 0.611 61.946 61.300 0.060 0.000 1.521 44 I CB -0.150 37.883 38.000 0.054 0.000 1.243 44 I HN -0.276 nan 8.210 nan 0.000 0.506 45 V N 5.438 125.397 119.914 0.076 0.000 2.960 45 V HA 0.445 4.565 4.120 0.000 0.000 0.315 45 V C 0.465 176.609 176.094 0.082 0.000 1.087 45 V CA -0.516 61.826 62.300 0.069 0.000 0.982 45 V CB 1.897 33.782 31.823 0.102 0.000 1.039 45 V HN 0.983 nan 8.190 nan 0.000 0.437 46 K N 2.041 122.419 120.400 -0.035 0.000 2.557 46 K HA 0.466 4.786 4.320 0.000 0.000 0.246 46 K C 0.327 176.798 176.600 -0.215 0.000 1.206 46 K CA -0.127 56.126 56.287 -0.058 0.000 0.820 46 K CB 0.373 32.836 32.500 -0.061 0.000 1.588 46 K HN 0.460 nan 8.250 nan 0.000 0.409 47 K N -0.194 119.926 120.400 -0.466 0.000 2.668 47 K HA 0.247 4.567 4.320 0.000 0.000 0.142 47 K C -0.641 175.727 176.600 -0.386 0.000 1.271 47 K CA 0.142 56.121 56.287 -0.513 0.000 1.123 47 K CB 0.200 32.651 32.500 -0.082 0.000 1.100 47 K HN 0.272 nan 8.250 nan 0.000 0.438 48 A N 1.636 124.228 122.820 -0.380 0.000 2.498 48 A HA 0.113 4.433 4.320 0.000 0.000 0.287 48 A C 1.075 178.575 177.584 -0.139 0.000 1.000 48 A CA 0.891 52.802 52.037 -0.210 0.000 1.036 48 A CB -0.433 18.457 19.000 -0.182 0.000 0.842 48 A HN 0.273 nan 8.150 nan 0.000 0.474 49 V N 2.609 122.464 119.914 -0.099 0.000 3.480 49 V HA 0.190 4.310 4.120 0.000 0.000 0.263 49 V C 1.060 177.102 176.094 -0.087 0.000 1.442 49 V CA 0.466 62.719 62.300 -0.077 0.000 1.053 49 V CB -1.100 30.694 31.823 -0.050 0.000 0.846 49 V HN 1.098 nan 8.190 nan 0.000 0.440 50 R N -0.310 120.143 120.500 -0.078 0.000 3.995 50 R HA -0.200 4.140 4.340 0.000 0.000 0.396 50 R C 0.970 177.232 176.300 -0.063 0.000 0.241 50 R CA 0.996 57.053 56.100 -0.071 0.000 1.272 50 R CB -1.431 28.820 30.300 -0.081 0.000 1.078 50 R HN 0.132 nan 8.270 nan 0.000 0.526 51 V N 0.188 120.064 119.914 -0.062 0.000 2.951 51 V HA -0.011 4.109 4.120 0.000 0.000 0.255 51 V C 0.604 176.662 176.094 -0.060 0.000 1.088 51 V CA 1.673 63.942 62.300 -0.051 0.000 1.109 51 V CB -0.194 31.605 31.823 -0.041 0.000 0.724 51 V HN 0.644 nan 8.190 nan 0.000 0.471 52 S N -1.458 114.190 115.700 -0.087 0.000 2.592 52 S HA 0.431 4.901 4.470 0.000 0.000 0.275 52 S C -2.919 171.590 174.600 -0.152 0.000 1.169 52 S CA -0.965 57.176 58.200 -0.098 0.000 0.958 52 S CB 1.731 64.879 63.200 -0.087 0.000 1.095 52 S HN 0.050 nan 8.310 nan 0.000 0.471 53 P HA 0.097 nan 4.420 nan 0.000 0.279 53 P C 0.134 177.309 177.300 -0.209 0.000 1.451 53 P CA -0.105 62.905 63.100 -0.149 0.000 0.783 53 P CB -0.270 31.382 31.700 -0.080 0.000 1.490 54 K N 1.722 121.954 120.400 -0.280 0.000 2.611 54 K HA -0.143 4.177 4.320 0.000 0.000 0.280 54 K C -0.251 175.972 176.600 -0.628 0.000 0.964 54 K CA 0.067 56.143 56.287 -0.352 0.000 1.029 54 K CB -0.324 31.951 32.500 -0.375 0.000 0.862 54 K HN 0.231 nan 8.250 nan 0.000 0.501 55 Y N 0.790 121.088 120.300 -0.002 0.000 2.663 55 Y HA -0.296 4.254 4.550 0.000 0.000 0.126 55 Y C -1.898 174.003 175.900 0.000 0.000 1.742 55 Y CA -0.652 57.447 58.100 -0.001 0.000 1.283 55 Y CB -1.865 36.594 38.460 -0.002 0.000 1.915 55 Y HN 0.766 nan 8.280 nan 0.000 0.282 56 P HA -0.343 nan 4.420 nan 0.000 0.253 56 P C 0.944 178.242 177.300 -0.003 0.000 0.953 56 P CA 2.298 65.415 63.100 0.028 0.000 1.112 56 P CB 0.190 31.922 31.700 0.053 0.000 0.750 57 Q N -0.664 119.148 119.800 0.020 0.000 2.750 57 Q HA 0.300 4.640 4.340 0.000 0.000 0.447 57 Q C 1.575 177.574 176.000 -0.003 0.000 1.111 57 Q CA 1.133 56.941 55.803 0.009 0.000 0.546 57 Q CB -0.758 28.003 28.738 0.038 0.000 4.874 57 Q HN 0.602 nan 8.270 nan 0.000 0.322 58 G N -1.519 107.284 108.800 0.005 0.000 2.861 58 G HA2 0.496 4.456 3.960 0.000 0.000 0.160 58 G HA3 0.496 4.456 3.960 0.000 0.000 0.160 58 G C -0.581 174.326 174.900 0.013 0.000 1.570 58 G CA 0.338 45.438 45.100 -0.000 0.000 0.925 58 G HN 0.735 nan 8.290 nan 0.000 0.754 59 G N -1.346 107.437 108.800 -0.029 0.000 2.489 59 G HA2 0.450 4.410 3.960 0.000 0.000 0.291 59 G HA3 0.450 4.410 3.960 0.000 0.000 0.291 59 G C -2.145 172.727 174.900 -0.046 0.000 1.487 59 G CA -0.614 44.496 45.100 0.015 0.000 0.795 59 G HN 0.417 nan 8.290 nan 0.000 0.513 60 F N 1.179 121.138 119.950 0.015 0.000 2.449 60 F HA 0.516 5.043 4.527 0.000 0.000 0.329 60 F C 0.566 176.375 175.800 0.015 0.000 1.245 60 F CA -0.236 57.772 58.000 0.014 0.000 1.193 60 F CB 0.889 39.896 39.000 0.012 0.000 1.425 60 F HN 0.215 nan 8.300 nan 0.000 0.544 61 I N -0.696 119.948 120.570 0.123 0.000 4.665 61 I HA 0.060 4.230 4.170 0.000 0.000 0.360 61 I C 0.998 177.142 176.117 0.045 0.000 1.259 61 I CA 0.043 61.398 61.300 0.093 0.000 1.301 61 I CB -0.226 37.815 38.000 0.069 0.000 1.746 61 I HN 0.027 nan 8.210 nan 0.000 0.598 62 E N 2.144 122.344 120.200 -0.000 0.000 3.759 62 E HA -0.224 4.126 4.350 0.000 0.000 0.443 62 E C 0.453 177.046 176.600 -0.010 0.000 1.664 62 E CA 1.531 57.911 56.400 -0.032 0.000 1.785 62 E CB -0.168 29.487 29.700 -0.074 0.000 1.448 62 E HN 0.332 nan 8.360 nan 0.000 0.369 63 K N -0.883 119.508 120.400 -0.014 0.000 2.367 63 K HA 0.425 4.745 4.320 0.000 0.000 0.272 63 K C -1.076 175.512 176.600 -0.019 0.000 1.046 63 K CA -0.758 55.520 56.287 -0.015 0.000 0.895 63 K CB 1.388 33.875 32.500 -0.021 0.000 1.512 63 K HN 0.118 nan 8.250 nan 0.000 0.433 64 E N 0.224 120.406 120.200 -0.030 0.000 2.250 64 E HA 0.556 4.906 4.350 0.000 0.000 0.269 64 E C -1.233 175.334 176.600 -0.055 0.000 1.018 64 E CA -0.797 55.571 56.400 -0.053 0.000 0.873 64 E CB 1.571 31.233 29.700 -0.064 0.000 1.134 64 E HN 0.502 nan 8.360 nan 0.000 0.403 65 A N 3.196 125.970 122.820 -0.077 0.000 2.267 65 A HA 0.479 4.799 4.320 0.000 0.000 0.315 65 A C -1.861 175.690 177.584 -0.054 0.000 1.297 65 A CA -1.572 50.432 52.037 -0.055 0.000 0.865 65 A CB 0.272 19.244 19.000 -0.045 0.000 1.165 65 A HN 0.440 nan 8.150 nan 0.000 0.513 66 P HA -0.280 nan 4.420 nan 0.000 0.227 66 P C 0.310 177.599 177.300 -0.018 0.000 0.926 66 P CA 2.035 65.124 63.100 -0.018 0.000 1.077 66 P CB -0.271 31.433 31.700 0.006 0.000 0.699 67 L N -3.573 117.654 121.223 0.006 0.000 2.492 67 L HA -0.150 4.190 4.340 0.000 0.000 0.539 67 L C 0.008 176.922 176.870 0.074 0.000 1.002 67 L CA 0.483 55.339 54.840 0.026 0.000 1.255 67 L CB -1.699 40.344 42.059 -0.027 0.000 1.655 67 L HN 0.430 nan 8.230 nan 0.000 0.843 68 H N 5.277 124.380 119.070 0.055 0.000 3.107 68 H HA 0.195 4.751 4.556 0.000 0.000 0.301 68 H C 1.408 176.809 175.328 0.121 0.000 0.981 68 H CA 0.780 56.901 56.048 0.120 0.000 1.443 68 H CB 1.058 30.897 29.762 0.128 0.000 1.479 68 H HN 0.836 nan 8.280 nan 0.000 0.564 69 A N 3.863 126.542 122.820 -0.235 0.000 2.042 69 A HA -0.246 4.074 4.320 0.000 0.000 0.222 69 A C 2.536 180.114 177.584 -0.011 0.000 1.167 69 A CA 1.963 53.849 52.037 -0.251 0.000 0.649 69 A CB -0.570 18.013 19.000 -0.695 0.000 0.809 69 A HN 0.751 nan 8.150 nan 0.000 0.457 70 S N -0.974 114.900 115.700 0.290 0.000 2.481 70 S HA -0.066 4.404 4.470 0.000 0.000 0.231 70 S C 1.734 176.462 174.600 0.214 0.000 0.996 70 S CA 1.396 59.812 58.200 0.360 0.000 0.942 70 S CB -0.262 63.240 63.200 0.504 0.000 0.768 70 S HN 0.615 nan 8.310 nan 0.000 0.520 71 K N 0.800 121.317 120.400 0.195 0.000 2.361 71 K HA 0.139 4.459 4.320 0.000 0.000 0.196 71 K C 0.650 177.290 176.600 0.068 0.000 1.039 71 K CA 0.474 56.836 56.287 0.125 0.000 1.001 71 K CB 0.434 33.013 32.500 0.131 0.000 0.795 71 K HN 0.513 nan 8.250 nan 0.000 0.495 72 V N -0.663 119.271 119.914 0.034 0.000 3.134 72 V HA 0.461 4.581 4.120 0.000 0.000 0.313 72 V C -0.362 175.730 176.094 -0.003 0.000 1.069 72 V CA -0.988 61.314 62.300 0.003 0.000 1.048 72 V CB 1.345 33.147 31.823 -0.034 0.000 1.119 72 V HN 0.056 nan 8.190 nan 0.000 0.461 73 R N 1.640 122.134 120.500 -0.009 0.000 2.548 73 R HA 0.506 4.846 4.340 0.000 0.000 0.280 73 R C -2.994 173.295 176.300 -0.018 0.000 1.061 73 R CA -1.498 54.596 56.100 -0.010 0.000 0.915 73 R CB 2.617 32.921 30.300 0.007 0.000 1.210 73 R HN 0.608 nan 8.270 nan 0.000 0.442 74 P HA 0.422 nan 4.420 nan 0.000 0.279 74 P C -0.861 176.429 177.300 -0.016 0.000 1.282 74 P CA -0.389 62.693 63.100 -0.029 0.000 0.788 74 P CB 1.033 32.710 31.700 -0.038 0.000 1.139 75 I N -1.585 118.976 120.570 -0.015 0.000 2.947 75 I HA 0.498 4.668 4.170 0.000 0.000 0.301 75 I C -1.858 174.254 176.117 -0.009 0.000 1.453 75 I CA -0.859 60.435 61.300 -0.009 0.000 0.984 75 I CB 1.499 39.496 38.000 -0.005 0.000 1.333 75 I HN 0.589 nan 8.210 nan 0.000 0.475 76 C N 5.179 124.476 119.300 -0.006 0.000 3.289 76 C HA 0.520 4.980 4.460 0.000 0.000 0.354 76 C C -2.644 172.343 174.990 -0.004 0.000 1.201 76 C CA -0.507 58.507 59.018 -0.006 0.000 1.199 76 C CB 2.072 29.808 27.740 -0.007 0.000 1.511 76 C HN 0.770 nan 8.230 nan 0.000 0.506 77 P HA -0.006 nan 4.420 nan 0.000 0.019 77 P C -0.079 177.220 177.300 -0.002 0.000 0.490 77 P CA 2.269 65.368 63.100 -0.003 0.000 1.034 77 P CB -0.628 31.070 31.700 -0.004 0.000 1.891 78 A N -0.985 121.835 122.820 -0.001 0.000 3.264 78 A HA 0.390 4.710 4.320 0.000 0.000 0.250 78 A C -1.011 176.574 177.584 0.001 0.000 1.008 78 A CA 0.104 52.141 52.037 -0.000 0.000 0.545 78 A CB -0.261 18.740 19.000 0.000 0.000 1.706 78 A HN 0.503 nan 8.150 nan 0.000 0.847 79 C N -1.489 117.812 119.300 0.002 0.000 3.213 79 C HA 0.780 5.240 4.460 0.000 0.000 0.319 79 C C 1.874 176.866 174.990 0.003 0.000 1.386 79 C CA 1.121 60.141 59.018 0.003 0.000 1.494 79 C CB 0.811 28.553 27.740 0.004 0.000 1.905 79 C HN 2.978 nan 8.230 nan 0.000 0.456 80 G N 1.605 110.408 108.800 0.004 0.000 2.651 80 G HA2 -0.233 3.727 3.960 0.000 0.000 0.387 80 G HA3 -0.233 3.727 3.960 0.000 0.000 0.387 80 G C 0.046 174.948 174.900 0.003 0.000 1.291 80 G CA 1.415 46.518 45.100 0.005 0.000 0.958 80 G HN 1.834 nan 8.290 nan 0.000 0.549 81 K N -1.157 119.247 120.400 0.006 0.000 5.472 81 K HA -0.071 4.249 4.320 0.000 0.000 0.892 81 K C -2.601 174.002 176.600 0.005 0.000 1.918 81 K CA 0.560 56.850 56.287 0.005 0.000 1.518 81 K CB -0.562 31.940 32.500 0.003 0.000 2.620 81 K HN 0.553 nan 8.250 nan 0.000 0.228 82 P HA -0.021 nan 4.420 nan 0.000 0.267 82 P C -0.409 176.895 177.300 0.008 0.000 1.201 82 P CA -0.050 63.057 63.100 0.011 0.000 0.775 82 P CB 0.554 32.264 31.700 0.016 0.000 0.854 83 T N 2.693 117.251 114.554 0.007 0.000 2.897 83 T HA 0.294 4.644 4.350 0.000 0.000 0.294 83 T C 0.659 175.366 174.700 0.011 0.000 1.004 83 T CA -0.139 61.965 62.100 0.005 0.000 1.106 83 T CB 0.892 69.760 68.868 0.001 0.000 0.949 83 T HN 0.309 nan 8.240 nan 0.000 0.520 84 R N 0.959 121.465 120.500 0.010 0.000 3.310 84 R HA 0.886 5.226 4.340 0.000 0.000 0.214 84 R C -1.254 175.054 176.300 0.013 0.000 1.680 84 R CA -0.762 55.346 56.100 0.013 0.000 0.927 84 R CB 0.832 31.140 30.300 0.012 0.000 2.186 84 R HN 0.386 nan 8.270 nan 0.000 0.538 85 V N 0.479 120.402 119.914 0.015 0.000 2.871 85 V HA 0.329 4.449 4.120 0.000 0.000 0.283 85 V C -1.319 174.788 176.094 0.021 0.000 1.422 85 V CA -0.596 61.715 62.300 0.017 0.000 0.943 85 V CB 1.973 33.807 31.823 0.019 0.000 1.125 85 V HN 0.576 nan 8.190 nan 0.000 0.440 86 R N 2.551 123.065 120.500 0.024 0.000 2.905 86 R HA 0.575 4.915 4.340 0.000 0.000 0.260 86 R C 0.527 176.851 176.300 0.041 0.000 1.086 86 R CA -0.225 55.894 56.100 0.032 0.000 0.978 86 R CB 2.313 32.630 30.300 0.029 0.000 1.215 86 R HN 0.808 nan 8.270 nan 0.000 0.480 87 K N 0.315 120.752 120.400 0.061 0.000 2.240 87 K HA 0.187 4.507 4.320 0.000 0.000 0.202 87 K C 0.295 176.956 176.600 0.100 0.000 1.053 87 K CA 0.281 56.613 56.287 0.076 0.000 0.973 87 K CB 0.323 32.879 32.500 0.094 0.000 0.924 87 K HN 0.462 nan 8.250 nan 0.000 0.477 88 K N -1.531 118.946 120.400 0.128 0.000 3.553 88 K HA -0.190 4.130 4.320 0.000 0.000 0.303 88 K C -0.523 176.234 176.600 0.262 0.000 1.327 88 K CA 0.978 57.342 56.287 0.129 0.000 0.983 88 K CB -1.588 30.959 32.500 0.078 0.000 1.275 88 K HN 0.376 nan 8.250 nan 0.000 0.453 89 F N -2.050 117.901 119.950 0.001 0.000 2.844 89 F HA -0.255 4.272 4.527 0.000 0.000 0.288 89 F C 0.654 176.455 175.800 0.001 0.000 0.732 89 F CA 1.597 59.598 58.000 0.001 0.000 1.378 89 F CB -1.426 37.574 39.000 0.001 0.000 1.597 89 F HN 0.251 nan 8.300 nan 0.000 0.376 90 L N -6.086 115.195 121.223 0.097 0.000 3.488 90 L HA 0.293 4.633 4.340 0.000 0.000 0.396 90 L C 0.539 177.428 176.870 0.032 0.000 1.003 90 L CA -0.140 54.724 54.840 0.041 0.000 1.799 90 L CB -0.307 41.785 42.059 0.054 0.000 2.581 90 L HN -0.145 nan 8.230 nan 0.000 0.537 91 E N 1.173 121.401 120.200 0.047 0.000 2.646 91 E HA 0.554 4.904 4.350 0.000 0.000 0.181 91 E C -1.096 175.523 176.600 0.032 0.000 0.715 91 E CA -0.535 55.885 56.400 0.033 0.000 1.031 91 E CB 0.930 30.650 29.700 0.033 0.000 1.878 91 E HN 0.189 nan 8.360 nan 0.000 0.370 92 N N -0.318 118.399 118.700 0.027 0.000 2.697 92 N HA 0.347 5.087 4.740 0.000 0.000 0.271 92 N C -1.574 173.948 175.510 0.020 0.000 1.149 92 N CA -0.137 52.927 53.050 0.024 0.000 0.939 92 N CB 1.417 39.916 38.487 0.020 0.000 1.534 92 N HN 0.461 nan 8.380 nan 0.000 0.556 93 G N 1.849 110.661 108.800 0.020 0.000 2.571 93 G HA2 0.495 4.455 3.960 0.000 0.000 0.304 93 G HA3 0.495 4.455 3.960 0.000 0.000 0.304 93 G C -0.916 173.991 174.900 0.012 0.000 1.314 93 G CA -0.721 44.387 45.100 0.014 0.000 0.975 93 G HN 0.452 nan 8.290 nan 0.000 0.485 94 K N 1.024 121.429 120.400 0.007 0.000 2.258 94 K HA 0.384 4.704 4.320 0.000 0.000 0.264 94 K C -0.083 176.519 176.600 0.004 0.000 1.007 94 K CA 0.037 56.328 56.287 0.006 0.000 0.941 94 K CB 1.057 33.557 32.500 -0.000 0.000 0.966 94 K HN 0.312 nan 8.250 nan 0.000 0.480 95 K N 1.256 121.659 120.400 0.005 0.000 2.433 95 K HA 0.428 4.748 4.320 0.000 0.000 0.252 95 K C 0.008 176.609 176.600 0.002 0.000 1.015 95 K CA -0.976 55.313 56.287 0.003 0.000 0.860 95 K CB 1.345 33.848 32.500 0.005 0.000 1.359 95 K HN 0.346 nan 8.250 nan 0.000 0.452 96 I N 1.459 122.030 120.570 0.001 0.000 3.138 96 I HA 0.049 4.219 4.170 0.000 0.000 0.288 96 I C 0.778 176.897 176.117 0.004 0.000 1.148 96 I CA -0.154 61.147 61.300 0.001 0.000 1.315 96 I CB 0.276 38.276 38.000 -0.000 0.000 1.426 96 I HN 0.579 nan 8.210 nan 0.000 0.615 97 R N 2.695 123.198 120.500 0.004 0.000 2.296 97 R HA 0.292 4.632 4.340 0.000 0.000 0.323 97 R C -0.713 175.590 176.300 0.004 0.000 1.067 97 R CA -0.310 55.793 56.100 0.006 0.000 0.946 97 R CB 0.104 30.409 30.300 0.007 0.000 0.991 97 R HN 0.343 nan 8.270 nan 0.000 0.448 98 V N 4.599 124.516 119.914 0.004 0.000 5.239 98 V HA -0.320 3.800 4.120 0.000 0.000 0.368 98 V C 0.741 176.836 176.094 0.001 0.000 0.692 98 V CA 1.596 63.898 62.300 0.002 0.000 1.396 98 V CB -1.104 30.720 31.823 0.003 0.000 1.652 98 V HN 1.211 nan 8.190 nan 0.000 0.463 99 C N 2.956 122.256 119.300 -0.000 0.000 6.103 99 C HA 0.301 4.761 4.460 0.000 0.000 0.208 99 C C 1.052 176.041 174.990 -0.002 0.000 1.077 99 C CA 0.178 59.195 59.018 -0.001 0.000 1.085 99 C CB -1.743 25.996 27.740 -0.001 0.000 2.251 99 C HN 2.511 nan 8.230 nan 0.000 0.692 100 A N 1.818 124.637 122.820 -0.002 0.000 2.644 100 A HA 0.397 4.717 4.320 0.000 0.000 0.230 100 A C 0.327 177.909 177.584 -0.003 0.000 1.080 100 A CA 2.180 54.216 52.037 -0.001 0.000 0.773 100 A CB 0.067 19.066 19.000 -0.001 0.000 1.007 100 A HN 1.845 nan 8.150 nan 0.000 0.512 101 K N -0.979 119.420 120.400 -0.003 0.000 3.518 101 K HA 0.390 4.710 4.320 0.000 0.000 0.460 101 K C -1.097 175.501 176.600 -0.004 0.000 1.259 101 K CA -0.119 56.165 56.287 -0.004 0.000 0.994 101 K CB -0.703 31.793 32.500 -0.006 0.000 1.161 101 K HN 2.486 nan 8.250 nan 0.000 0.446 102 C N 0.000 119.298 119.300 -0.003 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