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 1jo0_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTLSTKQKQF LKGLAHHLNP VVMLGGNGLT EGVLAEIENA LNHHELIKVK DATA SEQUENCE VAGADRETKQ LIINAIVRET KAAQVQTIGH ILVLYRPSEE AKIQLPR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.743 174.700 0.071 0.000 1.109 2 T CA 0.000 62.136 62.100 0.059 0.000 1.349 2 T CB 0.000 68.916 68.868 0.080 0.000 0.612 3 T N 4.299 118.892 114.554 0.066 0.000 2.772 3 T HA 0.630 4.981 4.350 0.002 0.000 0.288 3 T C -0.139 174.596 174.700 0.059 0.000 0.994 3 T CA -0.589 61.543 62.100 0.053 0.000 0.951 3 T CB 0.446 69.335 68.868 0.036 0.000 0.933 3 T HN 0.358 nan 8.240 nan 0.000 0.447 4 L N 2.990 124.245 121.223 0.055 0.000 2.325 4 L HA 0.534 4.875 4.340 0.002 0.000 0.278 4 L C 1.058 177.940 176.870 0.021 0.000 1.023 4 L CA -0.959 53.904 54.840 0.039 0.000 0.811 4 L CB 1.708 43.787 42.059 0.034 0.000 1.249 4 L HN 0.693 nan 8.230 nan 0.000 0.431 5 S N 0.437 116.143 115.700 0.010 0.000 2.589 5 S HA 0.075 4.546 4.470 0.002 0.000 0.265 5 S C 1.090 175.694 174.600 0.006 0.000 1.342 5 S CA -0.263 57.941 58.200 0.006 0.000 1.005 5 S CB 1.070 64.269 63.200 -0.002 0.000 0.909 5 S HN 0.669 nan 8.310 nan 0.000 0.555 6 T N 1.601 116.159 114.554 0.006 0.000 2.720 6 T HA -0.120 4.231 4.350 0.002 0.000 0.268 6 T C 1.692 176.399 174.700 0.012 0.000 1.037 6 T CA 1.686 63.791 62.100 0.008 0.000 1.144 6 T CB -0.357 68.515 68.868 0.006 0.000 0.864 6 T HN 0.625 nan 8.240 nan 0.000 0.444 7 K N 0.755 121.161 120.400 0.010 0.000 2.097 7 K HA -0.045 4.276 4.320 0.002 0.000 0.205 7 K C 2.655 179.277 176.600 0.037 0.000 1.050 7 K CA 1.044 57.342 56.287 0.019 0.000 0.938 7 K CB -0.142 32.359 32.500 0.003 0.000 0.718 7 K HN 0.435 nan 8.250 nan 0.000 0.442 8 Q N 0.778 120.585 119.800 0.011 0.000 2.084 8 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 8 Q C 2.096 178.117 176.000 0.036 0.000 0.978 8 Q CA 1.411 57.219 55.803 0.010 0.000 0.844 8 Q CB -0.021 28.694 28.738 -0.039 0.000 0.898 8 Q HN 0.186 nan 8.270 nan 0.000 0.426 9 K N 0.501 120.908 120.400 0.011 0.000 2.057 9 K HA -0.265 4.056 4.320 0.002 0.000 0.207 9 K C 2.182 178.788 176.600 0.010 0.000 1.049 9 K CA 1.535 57.823 56.287 0.002 0.000 0.931 9 K CB 0.069 32.573 32.500 0.007 0.000 0.714 9 K HN -0.009 nan 8.250 nan 0.000 0.440 10 Q N 0.177 119.994 119.800 0.029 0.000 2.119 10 Q HA -0.169 4.172 4.340 0.002 0.000 0.201 10 Q C 1.758 177.778 176.000 0.033 0.000 0.972 10 Q CA 1.634 57.450 55.803 0.021 0.000 0.847 10 Q CB -0.488 28.266 28.738 0.027 0.000 0.903 10 Q HN 0.382 nan 8.270 nan 0.000 0.433 11 F N 0.232 120.150 119.950 -0.053 0.000 2.091 11 F HA -0.192 4.335 4.527 0.000 0.000 0.299 11 F C 1.523 177.292 175.800 -0.051 0.000 1.103 11 F CA 1.704 59.674 58.000 -0.049 0.000 1.228 11 F CB -0.281 38.682 39.000 -0.062 0.000 0.984 11 F HN 0.153 nan 8.300 nan 0.000 0.477 12 L N 0.184 121.327 121.223 -0.134 0.000 2.141 12 L HA -0.184 4.157 4.340 0.002 0.000 0.209 12 L C 2.565 179.326 176.870 -0.183 0.000 1.094 12 L CA 1.570 56.273 54.840 -0.230 0.000 0.763 12 L CB -0.779 41.202 42.059 -0.131 0.000 0.908 12 L HN 0.154 nan 8.230 nan 0.000 0.437 13 K N 0.549 120.878 120.400 -0.118 0.000 2.063 13 K HA -0.163 4.158 4.320 0.002 0.000 0.208 13 K C 2.058 178.584 176.600 -0.123 0.000 1.048 13 K CA 1.578 57.811 56.287 -0.090 0.000 0.928 13 K CB -0.332 32.132 32.500 -0.059 0.000 0.713 13 K HN 0.300 nan 8.250 nan 0.000 0.442 14 G N 1.229 109.929 108.800 -0.167 0.000 2.422 14 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 14 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 14 G C 1.502 176.303 174.900 -0.165 0.000 1.146 14 G CA 0.599 45.593 45.100 -0.176 0.000 0.769 14 G HN 0.223 nan 8.290 nan 0.000 0.547 15 L N 0.541 121.608 121.223 -0.260 0.000 2.093 15 L HA -0.015 4.326 4.340 0.002 0.000 0.208 15 L C 3.335 180.180 176.870 -0.041 0.000 1.085 15 L CA 0.915 55.666 54.840 -0.147 0.000 0.755 15 L CB -0.295 41.567 42.059 -0.329 0.000 0.904 15 L HN 0.318 nan 8.230 nan 0.000 0.435 16 A N -0.951 121.817 122.820 -0.086 0.000 2.067 16 A HA -0.279 4.043 4.320 0.002 0.000 0.219 16 A C 1.973 179.511 177.584 -0.078 0.000 1.158 16 A CA 1.468 53.471 52.037 -0.058 0.000 0.661 16 A CB -0.834 18.136 19.000 -0.050 0.000 0.801 16 A HN 0.536 nan 8.150 nan 0.000 0.452 17 H N -0.431 118.485 119.070 -0.257 0.000 2.460 17 H HA -0.163 4.394 4.556 0.002 0.000 0.297 17 H C 1.389 176.481 175.328 -0.394 0.000 1.103 17 H CA 2.038 57.871 56.048 -0.358 0.000 1.292 17 H CB -0.126 29.342 29.762 -0.489 0.000 1.376 17 H HN 0.620 nan 8.280 nan 0.000 0.531 18 H N -0.713 118.325 119.070 -0.053 0.000 2.526 18 H HA 0.200 4.758 4.556 0.004 0.000 0.274 18 H C 0.092 175.364 175.328 -0.094 0.000 0.999 18 H CA 0.080 56.073 56.048 -0.092 0.000 1.157 18 H CB 0.285 30.030 29.762 -0.029 0.000 1.407 18 H HN 0.282 nan 8.280 nan 0.000 0.568 19 L N 1.159 122.363 121.223 -0.032 0.000 2.331 19 L HA 0.285 4.626 4.340 0.002 0.000 0.275 19 L C 0.326 177.146 176.870 -0.082 0.000 1.022 19 L CA -0.848 53.962 54.840 -0.049 0.000 0.812 19 L CB 1.346 43.373 42.059 -0.053 0.000 1.257 19 L HN -0.002 nan 8.230 nan 0.000 0.435 20 N N 1.417 120.070 118.700 -0.079 0.000 2.508 20 N HA 0.390 5.131 4.740 0.002 0.000 0.285 20 N C -2.448 173.010 175.510 -0.086 0.000 1.144 20 N CA -1.496 51.507 53.050 -0.079 0.000 0.978 20 N CB 0.807 39.257 38.487 -0.062 0.000 1.180 20 N HN 0.273 nan 8.380 nan 0.000 0.484 21 P HA -0.030 nan 4.420 nan 0.000 0.265 21 P C 0.895 178.156 177.300 -0.065 0.000 1.193 21 P CA -0.057 62.998 63.100 -0.074 0.000 0.765 21 P CB 0.531 32.189 31.700 -0.069 0.000 0.823 22 V N 1.130 121.006 119.914 -0.063 0.000 3.643 22 V HA 0.221 4.342 4.120 0.002 0.000 0.280 22 V C 0.345 176.435 176.094 -0.007 0.000 1.351 22 V CA 0.320 62.592 62.300 -0.046 0.000 1.073 22 V CB 0.074 31.847 31.823 -0.084 0.000 0.863 22 V HN 0.172 nan 8.190 nan 0.000 0.436 23 V N 1.553 121.462 119.914 -0.008 0.000 2.841 23 V HA 0.603 4.724 4.120 0.002 0.000 0.310 23 V C -0.594 175.498 176.094 -0.003 0.000 1.090 23 V CA -0.473 61.829 62.300 0.004 0.000 0.930 23 V CB 2.092 33.922 31.823 0.013 0.000 1.014 23 V HN 0.327 nan 8.190 nan 0.000 0.425 24 M N 4.652 124.255 119.600 0.004 0.000 2.326 24 M HA 0.573 5.054 4.480 0.002 0.000 0.306 24 M C -1.596 174.712 176.300 0.012 0.000 1.054 24 M CA -0.670 54.635 55.300 0.007 0.000 0.922 24 M CB 2.163 34.770 32.600 0.011 0.000 1.632 24 M HN 0.361 nan 8.290 nan 0.000 0.436 25 L N 1.605 122.836 121.223 0.015 0.000 2.343 25 L HA 0.825 5.166 4.340 0.002 0.000 0.275 25 L C 0.662 177.544 176.870 0.020 0.000 1.056 25 L CA 0.231 55.080 54.840 0.016 0.000 0.804 25 L CB 1.571 43.640 42.059 0.016 0.000 1.203 25 L HN 0.835 nan 8.230 nan 0.000 0.440 26 G N 0.105 108.915 108.800 0.016 0.000 3.217 26 G HA2 0.454 4.415 3.960 0.002 0.000 0.213 26 G HA3 0.454 4.415 3.960 0.002 0.000 0.213 26 G C 0.769 175.677 174.900 0.013 0.000 1.294 26 G CA -0.089 45.020 45.100 0.015 0.000 0.987 26 G HN 0.742 nan 8.290 nan 0.000 0.584 27 G N -0.470 108.336 108.800 0.010 0.000 2.499 27 G HA2 -0.211 3.750 3.960 0.002 0.000 0.221 27 G HA3 -0.211 3.750 3.960 0.002 0.000 0.221 27 G C 1.243 176.148 174.900 0.008 0.000 1.109 27 G CA 1.180 46.285 45.100 0.009 0.000 0.749 27 G HN 0.542 nan 8.290 nan 0.000 0.568 28 N N -0.216 118.489 118.700 0.008 0.000 2.412 28 N HA 0.327 5.068 4.740 0.002 0.000 0.184 28 N C 1.468 176.983 175.510 0.008 0.000 1.101 28 N CA 0.397 53.451 53.050 0.007 0.000 0.881 28 N CB 0.387 38.878 38.487 0.007 0.000 0.969 28 N HN 0.464 nan 8.380 nan 0.000 0.459 29 G N 1.237 110.043 108.800 0.010 0.000 2.528 29 G HA2 -0.317 3.644 3.960 0.002 0.000 0.262 29 G HA3 -0.317 3.644 3.960 0.002 0.000 0.262 29 G C -0.400 174.506 174.900 0.010 0.000 1.200 29 G CA -0.417 44.689 45.100 0.010 0.000 0.951 29 G HN 0.208 nan 8.290 nan 0.000 0.566 30 L N 2.655 123.884 121.223 0.009 0.000 2.384 30 L HA 0.512 4.853 4.340 0.002 0.000 0.258 30 L C 1.724 178.598 176.870 0.007 0.000 1.266 30 L CA 0.811 55.656 54.840 0.008 0.000 1.162 30 L CB -0.714 41.350 42.059 0.008 0.000 1.375 30 L HN 1.041 nan 8.230 nan 0.000 0.420 31 T N -1.880 112.679 114.554 0.008 0.000 2.754 31 T HA 0.109 4.460 4.350 0.002 0.000 0.286 31 T C 1.104 175.808 174.700 0.007 0.000 0.997 31 T CA -0.501 61.603 62.100 0.007 0.000 0.982 31 T CB 0.826 69.698 68.868 0.007 0.000 1.027 31 T HN 0.433 nan 8.240 nan 0.000 0.529 32 E N 1.043 121.246 120.200 0.006 0.000 2.097 32 E HA -0.136 4.215 4.350 0.002 0.000 0.196 32 E C 2.269 178.873 176.600 0.007 0.000 1.000 32 E CA 1.930 58.334 56.400 0.006 0.000 0.804 32 E CB -0.989 28.714 29.700 0.005 0.000 0.740 32 E HN 0.912 nan 8.360 nan 0.000 0.454 33 G N 0.224 109.029 108.800 0.008 0.000 2.408 33 G HA2 -0.174 3.788 3.960 0.002 0.000 0.217 33 G HA3 -0.174 3.788 3.960 0.002 0.000 0.217 33 G C 1.819 176.727 174.900 0.012 0.000 1.150 33 G CA 0.797 45.904 45.100 0.010 0.000 0.776 33 G HN 0.216 nan 8.290 nan 0.000 0.542 34 V N 0.716 120.636 119.914 0.011 0.000 2.358 34 V HA -0.110 4.011 4.120 0.002 0.000 0.246 34 V C 2.657 178.759 176.094 0.013 0.000 1.047 34 V CA 1.533 63.841 62.300 0.013 0.000 1.035 34 V CB -0.345 31.485 31.823 0.012 0.000 0.658 34 V HN 0.359 nan 8.190 nan 0.000 0.452 35 L N 1.078 122.307 121.223 0.010 0.000 2.046 35 L HA -0.078 4.264 4.340 0.002 0.000 0.208 35 L C 2.427 179.303 176.870 0.010 0.000 1.077 35 L CA 2.371 57.216 54.840 0.009 0.000 0.747 35 L CB -0.949 41.113 42.059 0.006 0.000 0.896 35 L HN 0.216 nan 8.230 nan 0.000 0.432 36 A N -0.870 121.957 122.820 0.011 0.000 1.933 36 A HA -0.214 4.107 4.320 0.002 0.000 0.218 36 A C 2.162 179.759 177.584 0.022 0.000 1.175 36 A CA 1.759 53.804 52.037 0.013 0.000 0.628 36 A CB -0.583 18.424 19.000 0.013 0.000 0.814 36 A HN 0.626 nan 8.150 nan 0.000 0.444 37 E N -0.367 119.849 120.200 0.026 0.000 2.072 37 E HA -0.129 4.222 4.350 0.002 0.000 0.191 37 E C 1.850 178.476 176.600 0.044 0.000 0.985 37 E CA 1.175 57.598 56.400 0.038 0.000 0.801 37 E CB -0.257 29.462 29.700 0.032 0.000 0.750 37 E HN 0.712 nan 8.360 nan 0.000 0.452 38 I N 1.194 121.783 120.570 0.031 0.000 2.252 38 I HA -0.223 3.948 4.170 0.002 0.000 0.245 38 I C 2.434 178.566 176.117 0.026 0.000 1.102 38 I CA 0.845 62.163 61.300 0.030 0.000 1.385 38 I CB -0.166 37.845 38.000 0.018 0.000 1.064 38 I HN 0.035 nan 8.210 nan 0.000 0.414 39 E N 0.785 120.992 120.200 0.013 0.000 2.058 39 E HA -0.266 4.085 4.350 0.002 0.000 0.194 39 E C 1.822 178.418 176.600 -0.007 0.000 0.997 39 E CA 1.520 57.916 56.400 -0.005 0.000 0.801 39 E CB -0.524 29.169 29.700 -0.011 0.000 0.746 39 E HN 0.441 nan 8.360 nan 0.000 0.450 40 N N 0.729 119.444 118.700 0.024 0.000 2.069 40 N HA -0.161 4.580 4.740 0.002 0.000 0.191 40 N C 1.678 177.253 175.510 0.108 0.000 1.031 40 N CA 2.014 55.099 53.050 0.059 0.000 0.852 40 N CB -0.211 38.339 38.487 0.106 0.000 1.018 40 N HN 0.115 nan 8.380 nan 0.000 0.423 41 A N 0.458 123.359 122.820 0.135 0.000 1.902 41 A HA -0.044 4.277 4.320 0.002 0.000 0.217 41 A C 2.360 180.047 177.584 0.172 0.000 1.181 41 A CA 1.113 53.291 52.037 0.234 0.000 0.623 41 A CB -0.873 18.242 19.000 0.192 0.000 0.818 41 A HN 0.377 nan 8.150 nan 0.000 0.443 42 L N -0.383 120.877 121.223 0.063 0.000 2.012 42 L HA -0.246 4.095 4.340 0.002 0.000 0.210 42 L C 2.571 179.403 176.870 -0.063 0.000 1.073 42 L CA 1.776 56.615 54.840 -0.000 0.000 0.748 42 L CB -0.647 41.388 42.059 -0.040 0.000 0.891 42 L HN 0.542 nan 8.230 nan 0.000 0.431 43 N N -0.742 117.886 118.700 -0.120 0.000 2.069 43 N HA -0.224 4.517 4.740 0.002 0.000 0.191 43 N C 1.976 177.296 175.510 -0.317 0.000 1.031 43 N CA 1.593 54.498 53.050 -0.242 0.000 0.852 43 N CB -0.034 38.252 38.487 -0.335 0.000 1.018 43 N HN 0.325 nan 8.380 nan 0.000 0.423 44 H N -1.750 117.218 119.070 -0.169 0.000 2.403 44 H HA 0.055 4.613 4.556 0.003 0.000 0.298 44 H C 1.121 176.233 175.328 -0.360 0.000 1.059 44 H CA 1.177 57.029 56.048 -0.326 0.000 1.363 44 H CB 0.025 29.463 29.762 -0.541 0.000 1.410 44 H HN 0.482 nan 8.280 nan 0.000 0.528 45 H N -0.397 118.736 119.070 0.106 0.000 2.729 45 H HA 0.097 4.653 4.556 -0.000 0.000 0.263 45 H C 0.851 176.219 175.328 0.066 0.000 0.961 45 H CA 0.555 56.654 56.048 0.085 0.000 1.217 45 H CB 1.383 31.192 29.762 0.078 0.000 1.447 45 H HN 0.346 nan 8.280 nan 0.000 0.496 46 E N -0.532 119.733 120.200 0.108 0.000 4.540 46 E HA -0.267 4.084 4.350 0.002 0.000 0.175 46 E C 0.074 176.724 176.600 0.083 0.000 1.236 46 E CA 1.373 57.764 56.400 -0.014 0.000 2.396 46 E CB -1.261 28.459 29.700 0.033 0.000 1.797 46 E HN 0.078 nan 8.360 nan 0.000 0.437 47 L N 1.972 123.349 121.223 0.256 0.000 2.272 47 L HA 0.543 4.884 4.340 0.002 0.000 0.289 47 L C -0.209 176.743 176.870 0.137 0.000 1.032 47 L CA -0.334 54.665 54.840 0.265 0.000 0.810 47 L CB 0.960 43.169 42.059 0.249 0.000 1.205 47 L HN 0.264 nan 8.230 nan 0.000 0.422 48 I N 1.171 121.798 120.570 0.094 0.000 2.969 48 I HA 0.601 4.773 4.170 0.002 0.000 0.307 48 I C -1.149 174.972 176.117 0.006 0.000 1.149 48 I CA -0.992 60.327 61.300 0.032 0.000 1.008 48 I CB 2.243 40.272 38.000 0.048 0.000 1.232 48 I HN 0.449 nan 8.210 nan 0.000 0.435 49 K N 3.294 123.675 120.400 -0.031 0.000 2.292 49 K HA 0.697 5.019 4.320 0.002 0.000 0.257 49 K C -1.474 175.098 176.600 -0.046 0.000 0.940 49 K CA -0.794 55.465 56.287 -0.047 0.000 0.811 49 K CB 2.628 35.084 32.500 -0.074 0.000 1.120 49 K HN 0.487 nan 8.250 nan 0.000 0.428 50 V N 3.617 123.504 119.914 -0.044 0.000 2.409 50 V HA 0.264 4.385 4.120 0.002 0.000 0.291 50 V C -0.264 175.794 176.094 -0.060 0.000 1.020 50 V CA -0.916 61.363 62.300 -0.035 0.000 0.848 50 V CB 1.506 33.321 31.823 -0.014 0.000 0.990 50 V HN 0.641 nan 8.190 nan 0.000 0.430 51 K N 3.704 124.070 120.400 -0.056 0.000 2.258 51 K HA 0.571 4.892 4.320 0.002 0.000 0.284 51 K C -0.891 175.707 176.600 -0.005 0.000 1.051 51 K CA -0.358 55.889 56.287 -0.067 0.000 0.923 51 K CB 1.362 33.837 32.500 -0.042 0.000 1.046 51 K HN 0.501 nan 8.250 nan 0.000 0.474 52 V N 4.182 124.108 119.914 0.019 0.000 2.454 52 V HA 0.274 4.395 4.120 0.002 0.000 0.255 52 V C 0.016 176.169 176.094 0.100 0.000 1.009 52 V CA -0.844 61.485 62.300 0.048 0.000 1.149 52 V CB 0.346 32.187 31.823 0.030 0.000 1.418 52 V HN 0.880 nan 8.190 nan 0.000 0.567 53 A N 0.885 123.779 122.820 0.124 0.000 2.332 53 A HA 0.633 4.955 4.320 0.002 0.000 0.258 53 A C 1.496 179.110 177.584 0.049 0.000 1.087 53 A CA 0.590 52.697 52.037 0.116 0.000 0.802 53 A CB 0.099 19.159 19.000 0.100 0.000 1.042 53 A HN 1.930 nan 8.150 nan 0.000 0.489 54 G N -1.048 107.764 108.800 0.020 0.000 2.198 54 G HA2 0.189 4.150 3.960 0.002 0.000 0.260 54 G HA3 0.189 4.150 3.960 0.002 0.000 0.260 54 G C 0.338 175.246 174.900 0.014 0.000 1.025 54 G CA 0.627 45.730 45.100 0.006 0.000 0.769 54 G HN 2.128 nan 8.290 nan 0.000 0.507 55 A N 0.349 123.184 122.820 0.025 0.000 2.303 55 A HA 0.678 4.999 4.320 0.002 0.000 0.320 55 A C 0.334 177.929 177.584 0.019 0.000 1.192 55 A CA 0.182 52.232 52.037 0.023 0.000 0.821 55 A CB 0.893 19.910 19.000 0.029 0.000 1.188 55 A HN 0.678 nan 8.150 nan 0.000 0.492 56 D N 1.326 121.734 120.400 0.013 0.000 2.414 56 D HA 0.077 4.718 4.640 0.002 0.000 0.251 56 D C 1.173 177.481 176.300 0.013 0.000 1.252 56 D CA -0.546 53.461 54.000 0.011 0.000 0.999 56 D CB 0.416 41.220 40.800 0.007 0.000 1.093 56 D HN 0.496 nan 8.370 nan 0.000 0.515 57 R N -0.457 120.050 120.500 0.011 0.000 2.073 57 R HA -0.193 4.148 4.340 0.002 0.000 0.234 57 R C 1.547 177.853 176.300 0.011 0.000 1.134 57 R CA 1.564 57.671 56.100 0.012 0.000 0.952 57 R CB -0.076 30.230 30.300 0.010 0.000 0.850 57 R HN 0.476 nan 8.270 nan 0.000 0.433 58 E N -0.593 119.613 120.200 0.009 0.000 2.107 58 E HA -0.071 4.280 4.350 0.002 0.000 0.191 58 E C 1.942 178.547 176.600 0.009 0.000 0.982 58 E CA 1.750 58.155 56.400 0.008 0.000 0.809 58 E CB -0.224 29.480 29.700 0.007 0.000 0.756 58 E HN 0.286 nan 8.360 nan 0.000 0.459 59 T N 0.673 115.232 114.554 0.010 0.000 2.746 59 T HA -0.169 4.182 4.350 0.002 0.000 0.267 59 T C 1.803 176.511 174.700 0.013 0.000 1.039 59 T CA 1.539 63.645 62.100 0.011 0.000 1.142 59 T CB -0.154 68.721 68.868 0.011 0.000 0.866 59 T HN 0.097 nan 8.240 nan 0.000 0.444 60 K N 0.570 120.979 120.400 0.015 0.000 2.097 60 K HA -0.177 4.144 4.320 0.002 0.000 0.206 60 K C 2.457 179.066 176.600 0.014 0.000 1.049 60 K CA 1.315 57.612 56.287 0.017 0.000 0.933 60 K CB -0.076 32.437 32.500 0.022 0.000 0.717 60 K HN 0.107 nan 8.250 nan 0.000 0.442 61 Q N 0.918 120.725 119.800 0.012 0.000 2.084 61 Q HA -0.079 4.262 4.340 0.002 0.000 0.202 61 Q C 1.916 177.922 176.000 0.010 0.000 0.978 61 Q CA 1.470 57.279 55.803 0.011 0.000 0.844 61 Q CB -0.166 28.578 28.738 0.010 0.000 0.898 61 Q HN 0.386 nan 8.270 nan 0.000 0.426 62 L N -0.401 120.828 121.223 0.009 0.000 2.013 62 L HA -0.236 4.105 4.340 0.002 0.000 0.212 62 L C 2.314 179.190 176.870 0.009 0.000 1.073 62 L CA 1.385 56.230 54.840 0.008 0.000 0.753 62 L CB -0.533 41.531 42.059 0.008 0.000 0.890 62 L HN 0.304 nan 8.230 nan 0.000 0.432 63 I N -0.309 120.267 120.570 0.010 0.000 2.179 63 I HA -0.334 3.837 4.170 0.002 0.000 0.242 63 I C 2.445 178.568 176.117 0.010 0.000 1.088 63 I CA 1.528 62.834 61.300 0.010 0.000 1.357 63 I CB -0.234 37.772 38.000 0.012 0.000 1.051 63 I HN 0.162 nan 8.210 nan 0.000 0.409 64 I N 0.850 121.426 120.570 0.010 0.000 2.163 64 I HA -0.340 3.831 4.170 0.002 0.000 0.243 64 I C 2.224 178.348 176.117 0.011 0.000 1.085 64 I CA 1.497 62.803 61.300 0.011 0.000 1.347 64 I CB -0.574 37.432 38.000 0.012 0.000 1.044 64 I HN 0.316 nan 8.210 nan 0.000 0.408 65 N N 1.035 119.741 118.700 0.010 0.000 2.120 65 N HA -0.143 4.598 4.740 0.002 0.000 0.188 65 N C 1.838 177.353 175.510 0.008 0.000 1.024 65 N CA 1.653 54.709 53.050 0.009 0.000 0.852 65 N CB -0.468 38.024 38.487 0.008 0.000 1.003 65 N HN 0.390 nan 8.380 nan 0.000 0.424 66 A N 0.966 123.791 122.820 0.008 0.000 1.898 66 A HA -0.024 4.297 4.320 0.002 0.000 0.216 66 A C 2.320 179.908 177.584 0.006 0.000 1.181 66 A CA 0.808 52.849 52.037 0.006 0.000 0.620 66 A CB -0.623 18.381 19.000 0.006 0.000 0.819 66 A HN 0.203 nan 8.150 nan 0.000 0.442 67 I N -0.449 120.126 120.570 0.007 0.000 2.127 67 I HA -0.232 3.939 4.170 0.002 0.000 0.241 67 I C 2.356 178.477 176.117 0.007 0.000 1.075 67 I CA 1.305 62.609 61.300 0.007 0.000 1.334 67 I CB -0.411 37.594 38.000 0.009 0.000 1.040 67 I HN 0.149 nan 8.210 nan 0.000 0.405 68 V N 0.770 120.689 119.914 0.009 0.000 2.343 68 V HA -0.286 3.835 4.120 0.002 0.000 0.247 68 V C 2.638 178.736 176.094 0.007 0.000 1.051 68 V CA 1.970 64.276 62.300 0.010 0.000 1.036 68 V CB -0.789 31.043 31.823 0.014 0.000 0.654 68 V HN 0.409 nan 8.190 nan 0.000 0.451 69 R N -0.068 120.436 120.500 0.006 0.000 2.073 69 R HA -0.171 4.171 4.340 0.002 0.000 0.234 69 R C 2.321 178.622 176.300 0.001 0.000 1.134 69 R CA 1.757 57.860 56.100 0.004 0.000 0.952 69 R CB -0.142 30.160 30.300 0.004 0.000 0.850 69 R HN 0.511 nan 8.270 nan 0.000 0.433 70 E N -0.575 119.625 120.200 0.001 0.000 2.107 70 E HA -0.107 4.244 4.350 0.002 0.000 0.191 70 E C 1.885 178.481 176.600 -0.006 0.000 0.982 70 E CA 1.845 58.244 56.400 -0.002 0.000 0.809 70 E CB 0.057 29.756 29.700 -0.001 0.000 0.756 70 E HN 0.569 nan 8.360 nan 0.000 0.459 71 T N -1.992 112.558 114.554 -0.006 0.000 3.014 71 T HA 0.068 4.419 4.350 0.002 0.000 0.250 71 T C 0.776 175.466 174.700 -0.016 0.000 1.060 71 T CA -0.048 62.045 62.100 -0.012 0.000 1.040 71 T CB 0.304 69.165 68.868 -0.011 0.000 0.971 71 T HN -0.138 nan 8.240 nan 0.000 0.497 72 K N 0.547 120.943 120.400 -0.008 0.000 3.274 72 K HA -0.113 4.208 4.320 0.002 0.000 0.300 72 K C 0.447 177.044 176.600 -0.005 0.000 1.230 72 K CA 0.835 57.119 56.287 -0.005 0.000 0.884 72 K CB -2.882 29.612 32.500 -0.010 0.000 1.242 72 K HN 0.829 nan 8.250 nan 0.000 0.467 73 A N 0.595 123.412 122.820 -0.005 0.000 2.386 73 A HA 0.598 4.920 4.320 0.002 0.000 0.248 73 A C 0.713 178.321 177.584 0.040 0.000 1.082 73 A CA 0.340 52.380 52.037 0.005 0.000 0.789 73 A CB 0.450 19.453 19.000 0.004 0.000 1.025 73 A HN 0.503 nan 8.150 nan 0.000 0.490 74 A N 1.391 124.260 122.820 0.081 0.000 2.354 74 A HA 0.488 4.809 4.320 0.002 0.000 0.269 74 A C 0.168 177.806 177.584 0.090 0.000 1.109 74 A CA -0.394 51.703 52.037 0.100 0.000 0.800 74 A CB 0.009 19.102 19.000 0.154 0.000 1.045 74 A HN 0.835 nan 8.150 nan 0.000 0.489 75 Q N 1.750 121.587 119.800 0.061 0.000 2.296 75 Q HA 0.271 4.612 4.340 0.002 0.000 0.263 75 Q C 0.518 176.547 176.000 0.048 0.000 1.026 75 Q CA -0.434 55.398 55.803 0.048 0.000 0.912 75 Q CB 1.299 30.056 28.738 0.032 0.000 1.198 75 Q HN 0.561 nan 8.270 nan 0.000 0.407 76 V N 2.154 122.096 119.914 0.047 0.000 2.575 76 V HA -0.046 4.075 4.120 0.002 0.000 0.242 76 V C 0.365 176.466 176.094 0.012 0.000 1.045 76 V CA 0.994 63.312 62.300 0.030 0.000 1.065 76 V CB 0.226 32.067 31.823 0.031 0.000 0.717 76 V HN 0.777 nan 8.190 nan 0.000 0.467 77 Q N -0.833 118.972 119.800 0.008 0.000 2.403 77 Q HA 0.334 4.675 4.340 0.002 0.000 0.267 77 Q C -1.742 174.257 176.000 -0.002 0.000 0.991 77 Q CA -0.290 55.512 55.803 -0.001 0.000 0.906 77 Q CB 2.379 31.111 28.738 -0.011 0.000 1.422 77 Q HN 0.294 nan 8.270 nan 0.000 0.400 78 T N 4.837 119.391 114.554 0.000 0.000 2.815 78 T HA 0.624 4.975 4.350 0.002 0.000 0.289 78 T C -0.508 174.194 174.700 0.003 0.000 1.000 78 T CA -0.454 61.646 62.100 0.000 0.000 0.958 78 T CB 0.177 69.049 68.868 0.007 0.000 0.944 78 T HN 0.483 nan 8.240 nan 0.000 0.442 79 I N -0.025 120.546 120.570 0.002 0.000 2.534 79 I HA 0.720 4.891 4.170 0.002 0.000 0.286 79 I C 0.578 176.721 176.117 0.044 0.000 1.094 79 I CA -0.748 60.562 61.300 0.017 0.000 1.055 79 I CB 1.228 39.235 38.000 0.012 0.000 1.225 79 I HN 0.787 nan 8.210 nan 0.000 0.435 80 G N 6.284 115.126 108.800 0.069 0.000 2.591 80 G HA2 -0.361 3.600 3.960 0.002 0.000 0.298 80 G HA3 -0.361 3.600 3.960 0.002 0.000 0.298 80 G C 0.579 175.576 174.900 0.162 0.000 1.195 80 G CA 0.843 46.025 45.100 0.136 0.000 0.989 80 G HN 1.345 nan 8.290 nan 0.000 0.551 81 H N 0.580 119.647 119.070 -0.004 0.000 2.517 81 H HA 0.541 5.098 4.556 0.002 0.000 0.282 81 H C 0.563 175.888 175.328 -0.004 0.000 1.023 81 H CA 0.094 56.140 56.048 -0.004 0.000 1.169 81 H CB 0.039 29.798 29.762 -0.005 0.000 1.454 81 H HN 0.415 nan 8.280 nan 0.000 0.556 82 I N 2.044 122.482 120.570 -0.220 0.000 2.433 82 I HA 0.203 4.374 4.170 0.002 0.000 0.292 82 I C -0.503 175.558 176.117 -0.094 0.000 1.001 82 I CA -1.130 60.031 61.300 -0.231 0.000 1.119 82 I CB 2.301 40.139 38.000 -0.269 0.000 1.289 82 I HN 0.055 nan 8.210 nan 0.000 0.438 83 L N 8.211 129.393 121.223 -0.069 0.000 2.287 83 L HA 0.531 4.872 4.340 0.002 0.000 0.287 83 L C -0.691 176.164 176.870 -0.026 0.000 1.022 83 L CA -0.323 54.498 54.840 -0.031 0.000 0.814 83 L CB 1.535 43.586 42.059 -0.015 0.000 1.217 83 L HN 0.280 nan 8.230 nan 0.000 0.420 84 V N 6.781 126.688 119.914 -0.012 0.000 2.394 84 V HA 0.518 4.639 4.120 0.002 0.000 0.282 84 V C 0.051 176.166 176.094 0.035 0.000 1.031 84 V CA -0.446 61.855 62.300 0.003 0.000 0.881 84 V CB 1.278 33.098 31.823 -0.005 0.000 0.982 84 V HN 0.654 nan 8.190 nan 0.000 0.451 85 L N 4.758 126.016 121.223 0.059 0.000 2.354 85 L HA 0.671 5.013 4.340 0.002 0.000 0.264 85 L C -1.317 175.653 176.870 0.166 0.000 1.008 85 L CA -0.844 54.048 54.840 0.088 0.000 0.819 85 L CB 2.339 44.429 42.059 0.053 0.000 1.339 85 L HN 0.654 nan 8.230 nan 0.000 0.420 86 Y N 1.809 122.125 120.300 0.027 0.000 2.433 86 Y HA 0.639 5.190 4.550 0.000 0.000 0.337 86 Y C -1.142 174.779 175.900 0.034 0.000 1.026 86 Y CA -0.767 57.356 58.100 0.038 0.000 1.037 86 Y CB 1.783 40.273 38.460 0.049 0.000 1.245 86 Y HN 0.551 nan 8.280 nan 0.000 0.443 87 R N 7.439 127.536 120.500 -0.672 0.000 2.564 87 R HA 0.523 4.864 4.340 0.002 0.000 0.284 87 R C -3.113 172.707 176.300 -0.800 0.000 1.031 87 R CA -2.190 53.563 56.100 -0.577 0.000 0.904 87 R CB 2.274 32.426 30.300 -0.246 0.000 1.199 87 R HN 0.463 nan 8.270 nan 0.000 0.443 88 P HA 0.047 nan 4.420 nan 0.000 0.274 88 P C -0.868 176.325 177.300 -0.178 0.000 1.231 88 P CA -0.210 62.698 63.100 -0.320 0.000 0.790 88 P CB 1.625 33.293 31.700 -0.054 0.000 0.951 89 S N 0.502 116.139 115.700 -0.106 0.000 2.608 89 S HA 0.146 4.618 4.470 0.002 0.000 0.291 89 S C 1.167 175.743 174.600 -0.040 0.000 1.146 89 S CA -0.575 57.581 58.200 -0.075 0.000 1.043 89 S CB 0.431 63.596 63.200 -0.058 0.000 1.037 89 S HN 0.349 nan 8.310 nan 0.000 0.520 90 E N 1.250 121.426 120.200 -0.041 0.000 2.268 90 E HA -0.071 4.280 4.350 0.002 0.000 0.195 90 E C 0.147 176.738 176.600 -0.015 0.000 0.995 90 E CA 0.648 57.033 56.400 -0.025 0.000 0.836 90 E CB 0.155 29.837 29.700 -0.029 0.000 0.763 90 E HN 0.617 nan 8.360 nan 0.000 0.491 91 E N 0.786 120.976 120.200 -0.016 0.000 2.489 91 E HA 0.343 4.694 4.350 0.002 0.000 0.232 91 E C -1.227 175.379 176.600 0.010 0.000 0.990 91 E CA -0.520 55.879 56.400 -0.002 0.000 0.768 91 E CB 0.782 30.480 29.700 -0.004 0.000 1.270 91 E HN 0.085 nan 8.360 nan 0.000 0.423 92 A N 4.159 126.993 122.820 0.023 0.000 2.580 92 A HA -0.055 4.266 4.320 0.002 0.000 0.244 92 A C 0.927 178.546 177.584 0.058 0.000 1.045 92 A CA 0.422 52.489 52.037 0.050 0.000 0.761 92 A CB 0.306 19.343 19.000 0.063 0.000 0.962 92 A HN 0.655 nan 8.150 nan 0.000 0.512 93 K N 2.526 122.973 120.400 0.077 0.000 2.168 93 K HA 0.189 4.510 4.320 0.002 0.000 0.201 93 K C 0.129 176.798 176.600 0.115 0.000 1.049 93 K CA 0.710 57.049 56.287 0.087 0.000 0.974 93 K CB 0.109 32.663 32.500 0.090 0.000 0.792 93 K HN 0.733 nan 8.250 nan 0.000 0.463 94 I N 2.703 123.368 120.570 0.159 0.000 2.359 94 I HA 0.093 4.264 4.170 0.002 0.000 0.294 94 I C -0.145 176.070 176.117 0.163 0.000 0.987 94 I CA -0.561 60.855 61.300 0.194 0.000 1.225 94 I CB 1.640 39.803 38.000 0.271 0.000 1.366 94 I HN -0.012 nan 8.210 nan 0.000 0.466 95 Q N 5.569 125.442 119.800 0.122 0.000 2.324 95 Q HA 0.259 4.601 4.340 0.002 0.000 0.257 95 Q C -0.823 175.116 176.000 -0.101 0.000 1.080 95 Q CA -0.460 55.355 55.803 0.021 0.000 0.907 95 Q CB 1.148 29.883 28.738 -0.005 0.000 1.274 95 Q HN 0.376 nan 8.270 nan 0.000 0.434 96 L N 5.576 126.731 121.223 -0.114 0.000 2.312 96 L HA 0.438 4.779 4.340 0.002 0.000 0.281 96 L C -2.211 174.453 176.870 -0.344 0.000 1.070 96 L CA -1.764 52.912 54.840 -0.273 0.000 0.805 96 L CB 0.677 42.672 42.059 -0.107 0.000 1.174 96 L HN 0.409 nan 8.230 nan 0.000 0.434 97 P HA 0.151 nan 4.420 nan 0.000 0.269 97 P C -0.445 176.745 177.300 -0.182 0.000 1.215 97 P CA -0.282 62.610 63.100 -0.345 0.000 0.780 97 P CB 0.449 31.940 31.700 -0.349 0.000 0.898 98 R N 0.000 120.423 120.500 -0.128 0.000 2.786 98 R HA 0.000 4.341 4.340 0.002 0.000 0.208 98 R CA 0.000 56.054 56.100 -0.077 0.000 0.921 98 R CB 0.000 30.264 30.300 -0.059 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535