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 3g9c_1_D DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.066 176.300 -0.389 0.000 0.893 7 R CA 0.000 56.010 56.100 -0.149 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.543 nan 4.420 nan 0.000 0.277 8 P C -1.177 175.776 177.300 -0.579 0.000 1.240 8 P CA -0.360 62.082 63.100 -1.097 0.000 0.798 8 P CB 1.072 32.362 31.700 -0.682 0.000 0.979 9 N N -0.337 118.098 118.700 -0.441 0.000 2.396 9 N HA 0.160 4.900 4.740 0.000 0.000 0.275 9 N C 0.449 175.993 175.510 0.056 0.000 1.218 9 N CA -0.442 52.575 53.050 -0.055 0.000 0.812 9 N CB 0.850 39.408 38.487 0.119 0.000 1.592 9 N HN 0.301 nan 8.380 nan 0.000 0.480 10 H N -0.285 118.857 119.070 0.120 0.000 2.389 10 H HA 0.070 4.627 4.556 0.000 0.000 0.299 10 H C 0.132 175.603 175.328 0.239 0.000 1.081 10 H CA 1.362 57.508 56.048 0.164 0.000 1.345 10 H CB 0.277 30.109 29.762 0.117 0.000 1.393 10 H HN 0.309 nan 8.280 nan 0.000 0.520 11 T N 2.124 116.874 114.554 0.327 0.000 2.829 11 T HA 0.455 4.806 4.350 0.000 0.000 0.282 11 T C 0.239 175.113 174.700 0.289 0.000 0.990 11 T CA -0.720 61.545 62.100 0.275 0.000 1.028 11 T CB 1.199 70.208 68.868 0.234 0.000 0.951 11 T HN 0.198 nan 8.240 nan 0.000 0.460 12 I N 0.449 121.147 120.570 0.212 0.000 2.460 12 I HA 0.619 4.789 4.170 0.000 0.000 0.298 12 I C -0.870 175.273 176.117 0.042 0.000 0.989 12 I CA -1.383 59.989 61.300 0.119 0.000 1.173 12 I CB 1.122 39.136 38.000 0.023 0.000 1.338 12 I HN 0.531 nan 8.210 nan 0.000 0.456 13 Y N 6.728 126.963 120.300 -0.107 0.000 2.341 13 Y HA 0.695 5.245 4.550 0.000 0.000 0.340 13 Y C -0.922 174.807 175.900 -0.286 0.000 0.997 13 Y CA -0.651 57.269 58.100 -0.300 0.000 1.149 13 Y CB 0.948 39.297 38.460 -0.185 0.000 1.171 13 Y HN 0.531 nan 8.280 nan 0.000 0.494 14 I N 8.271 128.303 120.570 -0.896 0.000 2.406 14 I HA 0.334 4.504 4.170 0.000 0.000 0.290 14 I C -0.690 174.939 176.117 -0.813 0.000 0.999 14 I CA -0.683 60.221 61.300 -0.659 0.000 1.124 14 I CB 1.275 39.025 38.000 -0.417 0.000 1.289 14 I HN 0.725 nan 8.210 nan 0.000 0.441 15 N N 4.239 122.612 118.700 -0.546 0.000 3.091 15 N HA 0.346 5.086 4.740 0.000 0.000 0.329 15 N C -0.012 175.428 175.510 -0.116 0.000 1.430 15 N CA -0.819 52.028 53.050 -0.339 0.000 0.755 15 N CB 0.751 39.088 38.487 -0.251 0.000 1.626 15 N HN 0.548 nan 8.380 nan 0.000 0.614 16 N N -1.640 117.032 118.700 -0.046 0.000 2.741 16 N HA -0.151 4.589 4.740 0.000 0.000 0.250 16 N C -1.317 174.221 175.510 0.046 0.000 1.115 16 N CA 0.480 53.535 53.050 0.010 0.000 0.724 16 N CB -1.489 37.011 38.487 0.022 0.000 1.090 16 N HN 0.542 nan 8.380 nan 0.000 0.558 17 L N -0.056 121.191 121.223 0.039 0.000 2.418 17 L HA 0.299 4.639 4.340 0.000 0.000 0.265 17 L C 1.103 178.015 176.870 0.069 0.000 1.143 17 L CA -0.751 54.155 54.840 0.110 0.000 0.809 17 L CB 0.448 42.571 42.059 0.107 0.000 1.124 17 L HN 0.190 nan 8.230 nan 0.000 0.456 18 N N 1.283 120.030 118.700 0.077 0.000 2.452 18 N HA -0.034 4.706 4.740 0.000 0.000 0.266 18 N C 0.575 176.049 175.510 -0.060 0.000 1.209 18 N CA 0.382 53.429 53.050 -0.005 0.000 0.929 18 N CB 0.904 39.368 38.487 -0.037 0.000 1.063 18 N HN 0.557 nan 8.380 nan 0.000 0.472 19 E N 1.515 121.688 120.200 -0.044 0.000 2.285 19 E HA -0.085 4.265 4.350 0.000 0.000 0.194 19 E C 1.112 177.670 176.600 -0.070 0.000 0.997 19 E CA 0.577 56.950 56.400 -0.045 0.000 0.845 19 E CB 0.350 30.037 29.700 -0.022 0.000 0.782 19 E HN 0.403 nan 8.360 nan 0.000 0.491 20 K N 0.143 120.488 120.400 -0.090 0.000 2.283 20 K HA -0.018 4.302 4.320 0.000 0.000 0.202 20 K C 0.680 177.193 176.600 -0.144 0.000 1.048 20 K CA 0.433 56.661 56.287 -0.098 0.000 0.948 20 K CB -0.306 32.142 32.500 -0.087 0.000 0.742 20 K HN 0.070 nan 8.250 nan 0.000 0.458 21 I N 2.527 122.959 120.570 -0.230 0.000 2.441 21 I HA 0.074 4.244 4.170 0.000 0.000 0.287 21 I C 0.619 176.631 176.117 -0.175 0.000 1.049 21 I CA -0.336 60.779 61.300 -0.309 0.000 1.381 21 I CB 0.812 38.404 38.000 -0.680 0.000 1.409 21 I HN 0.183 nan 8.210 nan 0.000 0.523 22 K N 6.326 126.652 120.400 -0.124 0.000 2.258 22 K HA 0.144 4.464 4.320 0.000 0.000 0.264 22 K C 0.925 177.502 176.600 -0.038 0.000 1.007 22 K CA -0.755 55.495 56.287 -0.063 0.000 0.941 22 K CB 0.904 33.379 32.500 -0.042 0.000 0.966 22 K HN 0.422 nan 8.250 nan 0.000 0.480 23 K N 1.842 122.233 120.400 -0.015 0.000 2.015 23 K HA -0.293 4.027 4.320 0.000 0.000 0.216 23 K C 1.226 177.840 176.600 0.023 0.000 1.052 23 K CA 2.656 58.947 56.287 0.007 0.000 0.937 23 K CB -0.363 32.144 32.500 0.011 0.000 0.719 23 K HN 0.818 nan 8.250 nan 0.000 0.446 24 D N 0.040 120.451 120.400 0.018 0.000 2.183 24 D HA -0.115 4.525 4.640 0.000 0.000 0.203 24 D C 1.961 178.290 176.300 0.047 0.000 0.969 24 D CA 1.026 55.043 54.000 0.028 0.000 0.842 24 D CB 0.131 40.941 40.800 0.017 0.000 0.957 24 D HN 0.383 nan 8.370 nan 0.000 0.484 25 E N -0.474 119.750 120.200 0.040 0.000 2.047 25 E HA -0.175 4.175 4.350 0.000 0.000 0.191 25 E C 2.023 178.704 176.600 0.135 0.000 0.987 25 E CA 0.558 56.999 56.400 0.069 0.000 0.799 25 E CB -0.082 29.631 29.700 0.022 0.000 0.752 25 E HN 0.228 nan 8.360 nan 0.000 0.449 26 L N 1.630 122.913 121.223 0.100 0.000 2.093 26 L HA -0.142 4.198 4.340 0.000 0.000 0.208 26 L C 2.336 179.346 176.870 0.233 0.000 1.085 26 L CA 1.779 56.739 54.840 0.200 0.000 0.755 26 L CB -0.360 41.762 42.059 0.105 0.000 0.904 26 L HN -0.005 nan 8.230 nan 0.000 0.435 27 K N -0.677 119.808 120.400 0.141 0.000 2.097 27 K HA -0.184 4.136 4.320 0.000 0.000 0.206 27 K C 2.002 178.695 176.600 0.155 0.000 1.049 27 K CA 1.477 57.836 56.287 0.119 0.000 0.933 27 K CB 0.034 32.576 32.500 0.069 0.000 0.717 27 K HN 0.312 nan 8.250 nan 0.000 0.442 28 K N -0.479 120.014 120.400 0.155 0.000 2.262 28 K HA 0.054 4.374 4.320 0.000 0.000 0.200 28 K C 2.001 178.744 176.600 0.238 0.000 1.049 28 K CA 0.682 57.064 56.287 0.158 0.000 0.979 28 K CB 0.331 32.887 32.500 0.093 0.000 0.773 28 K HN 0.002 nan 8.250 nan 0.000 0.474 29 S N 1.488 117.373 115.700 0.309 0.000 2.428 29 S HA 0.009 4.479 4.470 0.000 0.000 0.230 29 S C 1.808 176.697 174.600 0.481 0.000 1.014 29 S CA 0.780 59.232 58.200 0.420 0.000 0.957 29 S CB -0.017 63.512 63.200 0.549 0.000 0.784 29 S HN 0.181 nan 8.310 nan 0.000 0.499 30 L N 0.276 121.742 121.223 0.404 0.000 2.240 30 L HA 0.009 4.349 4.340 0.000 0.000 0.211 30 L C 2.449 179.488 176.870 0.283 0.000 1.106 30 L CA 0.926 55.917 54.840 0.251 0.000 0.793 30 L CB -0.399 41.720 42.059 0.099 0.000 0.927 30 L HN 0.389 nan 8.230 nan 0.000 0.446 31 H N 0.181 119.345 119.070 0.157 0.000 2.495 31 H HA -0.002 4.554 4.556 0.000 0.000 0.287 31 H C 2.017 177.422 175.328 0.128 0.000 1.033 31 H CA 1.116 57.237 56.048 0.123 0.000 1.307 31 H CB 0.528 30.334 29.762 0.073 0.000 1.401 31 H HN 0.313 nan 8.280 nan 0.000 0.555 32 A N 0.570 123.538 122.820 0.247 0.000 1.930 32 A HA -0.053 4.267 4.320 0.000 0.000 0.217 32 A C 2.493 180.113 177.584 0.059 0.000 1.175 32 A CA 1.175 53.308 52.037 0.160 0.000 0.627 32 A CB -0.331 18.762 19.000 0.156 0.000 0.815 32 A HN 0.391 nan 8.150 nan 0.000 0.443 33 I N -3.075 117.514 120.570 0.032 0.000 2.556 33 I HA 0.040 4.210 4.170 0.000 0.000 0.251 33 I C 1.526 177.554 176.117 -0.149 0.000 1.105 33 I CA 0.558 61.768 61.300 -0.150 0.000 1.436 33 I CB -0.276 37.515 38.000 -0.349 0.000 1.139 33 I HN 0.164 nan 8.210 nan 0.000 0.438 34 F N 1.790 121.762 119.950 0.037 0.000 2.771 34 F HA -0.068 4.459 4.527 0.000 0.000 0.299 34 F C 2.551 178.483 175.800 0.220 0.000 1.177 34 F CA 0.684 58.852 58.000 0.280 0.000 1.450 34 F CB -0.459 38.638 39.000 0.161 0.000 1.114 34 F HN 0.106 nan 8.300 nan 0.000 0.587 35 S N 0.378 116.131 115.700 0.089 0.000 2.489 35 S HA -0.151 4.319 4.470 0.000 0.000 0.228 35 S C 1.964 176.564 174.600 0.001 0.000 0.995 35 S CA 0.435 58.639 58.200 0.007 0.000 0.934 35 S CB -0.409 62.758 63.200 -0.054 0.000 0.771 35 S HN 0.562 nan 8.310 nan 0.000 0.522 36 R N 0.175 120.578 120.500 -0.163 0.000 2.153 36 R HA 0.203 4.543 4.340 0.000 0.000 0.218 36 R C 1.407 177.517 176.300 -0.318 0.000 1.072 36 R CA 0.990 56.900 56.100 -0.317 0.000 0.990 36 R CB -0.885 29.101 30.300 -0.523 0.000 0.889 36 R HN 0.421 nan 8.270 nan 0.000 0.452 37 F N 0.947 120.894 119.950 -0.005 0.000 2.187 37 F HA 0.293 4.820 4.527 0.000 0.000 0.295 37 F C 1.523 177.293 175.800 -0.050 0.000 1.091 37 F CA 1.131 59.085 58.000 -0.077 0.000 1.308 37 F CB -0.240 38.645 39.000 -0.192 0.000 1.030 37 F HN 0.321 nan 8.300 nan 0.000 0.487 38 G N -1.087 107.881 108.800 0.280 0.000 2.490 38 G HA2 0.401 4.361 3.960 0.000 0.000 0.308 38 G HA3 0.401 4.361 3.960 0.000 0.000 0.308 38 G C -1.738 173.344 174.900 0.304 0.000 1.286 38 G CA -0.961 44.288 45.100 0.247 0.000 0.825 38 G HN 0.088 nan 8.290 nan 0.000 0.479 39 Q N -0.283 119.664 119.800 0.246 0.000 2.267 39 Q HA 0.640 4.980 4.340 0.000 0.000 0.255 39 Q C -0.641 175.456 176.000 0.163 0.000 0.923 39 Q CA -0.447 55.460 55.803 0.173 0.000 0.925 39 Q CB 1.683 30.497 28.738 0.125 0.000 1.195 39 Q HN 0.426 nan 8.270 nan 0.000 0.417 40 I N 3.891 124.480 120.570 0.032 0.000 2.342 40 I HA 0.053 4.223 4.170 0.000 0.000 0.291 40 I C 0.751 176.875 176.117 0.012 0.000 1.010 40 I CA -0.475 60.760 61.300 -0.110 0.000 1.308 40 I CB 0.923 38.748 38.000 -0.292 0.000 1.400 40 I HN 0.748 nan 8.210 nan 0.000 0.488 41 L N 3.720 124.932 121.223 -0.018 0.000 2.068 41 L HA 0.148 4.488 4.340 0.000 0.000 0.204 41 L C 0.494 177.371 176.870 0.013 0.000 1.076 41 L CA 1.234 56.083 54.840 0.015 0.000 0.753 41 L CB 0.002 42.067 42.059 0.011 0.000 0.910 41 L HN 0.664 nan 8.230 nan 0.000 0.439 42 D N -1.510 118.881 120.400 -0.015 0.000 2.706 42 D HA 0.372 5.012 4.640 0.000 0.000 0.225 42 D C -1.421 174.866 176.300 -0.022 0.000 1.241 42 D CA -0.412 53.587 54.000 -0.001 0.000 0.784 42 D CB 2.240 43.039 40.800 -0.002 0.000 1.521 42 D HN -0.165 nan 8.370 nan 0.000 0.461 43 I N 2.657 123.230 120.570 0.005 0.000 2.382 43 I HA 0.281 4.451 4.170 0.000 0.000 0.286 43 I C -0.525 175.613 176.117 0.036 0.000 1.002 43 I CA -0.751 60.547 61.300 -0.002 0.000 1.135 43 I CB 1.518 39.519 38.000 0.001 0.000 1.288 43 I HN 0.147 nan 8.210 nan 0.000 0.448 44 L N 8.054 129.326 121.223 0.081 0.000 2.262 44 L HA 0.463 4.803 4.340 0.000 0.000 0.288 44 L C -0.354 176.611 176.870 0.157 0.000 1.035 44 L CA -0.199 54.711 54.840 0.117 0.000 0.820 44 L CB 1.315 43.447 42.059 0.122 0.000 1.204 44 L HN 0.265 nan 8.230 nan 0.000 0.424 45 V N 2.212 122.185 119.914 0.098 0.000 2.588 45 V HA 0.728 4.848 4.120 0.000 0.000 0.304 45 V C -0.262 175.876 176.094 0.072 0.000 1.042 45 V CA -0.475 61.874 62.300 0.082 0.000 0.877 45 V CB 2.064 33.919 31.823 0.052 0.000 0.996 45 V HN 0.703 nan 8.190 nan 0.000 0.425 46 S N 3.029 118.775 115.700 0.077 0.000 2.569 46 S HA 0.666 5.136 4.470 0.000 0.000 0.280 46 S C -0.056 174.571 174.600 0.044 0.000 1.111 46 S CA -0.663 57.573 58.200 0.059 0.000 0.887 46 S CB 2.044 65.287 63.200 0.073 0.000 1.095 46 S HN 0.710 nan 8.310 nan 0.000 0.476 47 R N 1.527 122.045 120.500 0.030 0.000 2.507 47 R HA 0.300 4.640 4.340 0.000 0.000 0.298 47 R C 0.236 176.548 176.300 0.021 0.000 0.999 47 R CA 0.056 56.167 56.100 0.019 0.000 1.082 47 R CB 0.094 30.398 30.300 0.006 0.000 1.246 47 R HN 0.684 nan 8.270 nan 0.000 0.553 48 S N -0.728 114.991 115.700 0.031 0.000 2.585 48 S HA -0.007 4.463 4.470 0.000 0.000 0.273 48 S C 1.254 175.875 174.600 0.033 0.000 1.339 48 S CA -0.650 57.568 58.200 0.030 0.000 1.028 48 S CB 1.079 64.300 63.200 0.034 0.000 0.906 48 S HN 0.246 nan 8.310 nan 0.000 0.528 49 L N 1.230 122.470 121.223 0.028 0.000 2.137 49 L HA -0.122 4.218 4.340 0.000 0.000 0.213 49 L C 2.387 179.280 176.870 0.039 0.000 1.085 49 L CA 1.928 56.785 54.840 0.028 0.000 0.760 49 L CB -0.468 41.605 42.059 0.022 0.000 0.893 49 L HN 0.922 nan 8.230 nan 0.000 0.434 50 K N -1.999 118.429 120.400 0.047 0.000 2.314 50 K HA 0.024 4.344 4.320 0.000 0.000 0.198 50 K C 1.191 177.846 176.600 0.090 0.000 1.045 50 K CA 0.578 56.903 56.287 0.062 0.000 0.988 50 K CB 0.230 32.764 32.500 0.057 0.000 0.783 50 K HN 0.268 nan 8.250 nan 0.000 0.484 51 M N 1.301 120.954 119.600 0.089 0.000 2.300 51 M HA 0.105 4.585 4.480 0.000 0.000 0.313 51 M C -0.282 176.067 176.300 0.081 0.000 0.988 51 M CA -0.029 55.343 55.300 0.120 0.000 1.012 51 M CB 0.668 33.353 32.600 0.142 0.000 1.586 51 M HN 0.010 nan 8.290 nan 0.000 0.562 52 R N 0.123 120.654 120.500 0.052 0.000 2.543 52 R HA 0.480 4.820 4.340 0.000 0.000 0.277 52 R C 0.880 177.188 176.300 0.013 0.000 1.074 52 R CA 0.785 56.901 56.100 0.027 0.000 1.076 52 R CB -0.054 30.257 30.300 0.019 0.000 0.993 52 R HN 0.289 nan 8.270 nan 0.000 0.459 53 G N 1.016 109.814 108.800 -0.004 0.000 2.160 53 G HA2 -0.308 3.652 3.960 0.000 0.000 0.251 53 G HA3 -0.308 3.652 3.960 0.000 0.000 0.251 53 G C -0.371 174.486 174.900 -0.071 0.000 1.008 53 G CA 0.483 45.572 45.100 -0.017 0.000 0.724 53 G HN 0.675 nan 8.290 nan 0.000 0.514 54 Q N -1.083 118.661 119.800 -0.093 0.000 2.423 54 Q HA 0.797 5.137 4.340 0.000 0.000 0.278 54 Q C -0.332 175.526 176.000 -0.237 0.000 1.097 54 Q CA -0.237 55.417 55.803 -0.248 0.000 0.809 54 Q CB 2.481 31.108 28.738 -0.184 0.000 1.391 54 Q HN 1.100 nan 8.270 nan 0.000 0.428 55 A N 1.337 123.884 122.820 -0.455 0.000 2.547 55 A HA 0.757 5.077 4.320 0.000 0.000 0.297 55 A C -1.876 175.392 177.584 -0.527 0.000 1.056 55 A CA -0.552 51.295 52.037 -0.316 0.000 0.688 55 A CB 0.957 19.836 19.000 -0.202 0.000 1.282 55 A HN 0.588 nan 8.150 nan 0.000 0.400 56 F N 1.817 121.709 119.950 -0.097 0.000 2.366 56 F HA 0.437 4.964 4.527 0.000 0.000 0.366 56 F C 0.087 175.797 175.800 -0.151 0.000 1.096 56 F CA -0.581 57.375 58.000 -0.074 0.000 1.060 56 F CB 1.974 40.978 39.000 0.006 0.000 1.282 56 F HN 0.269 nan 8.300 nan 0.000 0.450 57 V N 5.407 125.233 119.914 -0.147 0.000 2.408 57 V HA 0.228 4.348 4.120 0.000 0.000 0.267 57 V C 0.359 176.283 176.094 -0.284 0.000 1.047 57 V CA -0.441 61.649 62.300 -0.350 0.000 0.937 57 V CB 0.734 32.122 31.823 -0.725 0.000 0.999 57 V HN 0.489 nan 8.190 nan 0.000 0.472 58 I N 6.264 126.691 120.570 -0.239 0.000 2.291 58 I HA 0.345 4.515 4.170 0.000 0.000 0.290 58 I C -0.243 175.765 176.117 -0.181 0.000 1.050 58 I CA 0.029 61.267 61.300 -0.103 0.000 1.245 58 I CB 0.219 38.206 38.000 -0.021 0.000 1.405 58 I HN 0.372 nan 8.210 nan 0.000 0.478 59 F N 5.028 125.026 119.950 0.081 0.000 2.370 59 F HA 0.281 4.808 4.527 0.000 0.000 0.324 59 F C 1.517 177.398 175.800 0.135 0.000 1.116 59 F CA -0.389 57.670 58.000 0.099 0.000 1.123 59 F CB 0.974 40.035 39.000 0.102 0.000 1.238 59 F HN 0.361 nan 8.300 nan 0.000 0.536 60 K N -0.143 120.457 120.400 0.333 0.000 2.186 60 K HA 0.025 4.345 4.320 0.000 0.000 0.202 60 K C -0.096 176.697 176.600 0.322 0.000 1.052 60 K CA 0.961 57.389 56.287 0.235 0.000 0.965 60 K CB 0.280 32.873 32.500 0.155 0.000 0.746 60 K HN 0.439 nan 8.250 nan 0.000 0.457 61 E N 0.101 120.478 120.200 0.296 0.000 2.227 61 E HA 0.084 4.434 4.350 0.000 0.000 0.268 61 E C 0.709 177.359 176.600 0.084 0.000 0.907 61 E CA -0.312 56.210 56.400 0.203 0.000 0.786 61 E CB 2.124 31.888 29.700 0.107 0.000 1.191 61 E HN -0.190 nan 8.360 nan 0.000 0.411 62 V N 1.220 121.084 119.914 -0.083 0.000 2.809 62 V HA -0.182 3.938 4.120 0.000 0.000 0.256 62 V C 2.216 178.252 176.094 -0.097 0.000 1.080 62 V CA 1.829 64.025 62.300 -0.173 0.000 1.102 62 V CB -0.325 31.313 31.823 -0.309 0.000 0.705 62 V HN 0.635 nan 8.190 nan 0.000 0.475 63 S N 0.241 115.899 115.700 -0.071 0.000 2.399 63 S HA -0.183 4.288 4.470 0.000 0.000 0.231 63 S C 2.162 176.696 174.600 -0.110 0.000 1.022 63 S CA 2.015 60.178 58.200 -0.062 0.000 0.983 63 S CB -0.190 62.993 63.200 -0.028 0.000 0.803 63 S HN 0.639 nan 8.310 nan 0.000 0.480 64 S N 0.914 116.508 115.700 -0.178 0.000 2.414 64 S HA 0.241 4.711 4.470 0.000 0.000 0.227 64 S C 2.151 176.258 174.600 -0.821 0.000 1.022 64 S CA 0.705 58.667 58.200 -0.398 0.000 0.958 64 S CB -0.365 62.608 63.200 -0.379 0.000 0.797 64 S HN 0.665 nan 8.310 nan 0.000 0.493 65 A N 1.633 124.109 122.820 -0.574 0.000 1.897 65 A HA -0.058 4.262 4.320 0.000 0.000 0.215 65 A C 2.278 179.730 177.584 -0.220 0.000 1.181 65 A CA 1.826 53.641 52.037 -0.370 0.000 0.620 65 A CB -1.216 17.826 19.000 0.071 0.000 0.821 65 A HN 0.452 nan 8.150 nan 0.000 0.443 66 T N 0.943 115.444 114.554 -0.088 0.000 2.737 66 T HA -0.129 4.221 4.350 0.000 0.000 0.265 66 T C 1.799 176.405 174.700 -0.156 0.000 1.038 66 T CA 1.434 63.520 62.100 -0.025 0.000 1.144 66 T CB -0.421 68.477 68.868 0.050 0.000 0.866 66 T HN 0.470 nan 8.240 nan 0.000 0.434 67 N N 1.560 120.147 118.700 -0.188 0.000 2.205 67 N HA -0.015 4.725 4.740 0.000 0.000 0.186 67 N C 2.046 177.261 175.510 -0.492 0.000 1.015 67 N CA 1.268 54.221 53.050 -0.162 0.000 0.862 67 N CB -0.489 38.020 38.487 0.037 0.000 0.986 67 N HN 0.453 nan 8.380 nan 0.000 0.429 68 A N 1.041 123.301 122.820 -0.934 0.000 1.897 68 A HA -0.000 4.320 4.320 0.000 0.000 0.215 68 A C 2.326 179.586 177.584 -0.541 0.000 1.181 68 A CA 0.649 51.878 52.037 -1.345 0.000 0.620 68 A CB -0.686 17.804 19.000 -0.849 0.000 0.821 68 A HN 0.263 nan 8.150 nan 0.000 0.443 69 L N -0.702 120.306 121.223 -0.358 0.000 2.046 69 L HA -0.169 4.171 4.340 0.000 0.000 0.208 69 L C 2.732 179.483 176.870 -0.199 0.000 1.077 69 L CA 1.424 56.102 54.840 -0.271 0.000 0.747 69 L CB -0.237 41.572 42.059 -0.415 0.000 0.896 69 L HN 0.333 nan 8.230 nan 0.000 0.432 70 R N -1.039 119.353 120.500 -0.181 0.000 2.066 70 R HA -0.093 4.247 4.340 0.000 0.000 0.232 70 R C 2.277 178.535 176.300 -0.069 0.000 1.131 70 R CA 1.713 57.754 56.100 -0.098 0.000 0.955 70 R CB -0.307 29.955 30.300 -0.064 0.000 0.851 70 R HN 0.379 nan 8.270 nan 0.000 0.432 71 S N 0.229 115.875 115.700 -0.090 0.000 2.388 71 S HA 0.054 4.524 4.470 0.000 0.000 0.223 71 S C 1.639 176.221 174.600 -0.030 0.000 1.034 71 S CA 0.778 58.971 58.200 -0.011 0.000 0.963 71 S CB 0.195 63.474 63.200 0.131 0.000 0.827 71 S HN 0.161 nan 8.310 nan 0.000 0.481 72 M N 1.248 120.774 119.600 -0.122 0.000 2.495 72 M HA 0.272 4.752 4.480 0.000 0.000 0.237 72 M C 0.452 176.767 176.300 0.026 0.000 1.131 72 M CA 0.133 55.364 55.300 -0.115 0.000 1.032 72 M CB -1.253 31.165 32.600 -0.303 0.000 1.513 72 M HN 0.197 nan 8.290 nan 0.000 0.488 73 Q N 1.378 121.182 119.800 0.007 0.000 2.255 73 Q HA 0.347 4.687 4.340 0.000 0.000 0.280 73 Q C 1.032 177.074 176.000 0.070 0.000 1.068 73 Q CA 1.359 57.176 55.803 0.024 0.000 0.911 73 Q CB 0.067 28.800 28.738 -0.008 0.000 1.157 73 Q HN 0.666 nan 8.270 nan 0.000 0.380 74 G N 3.891 112.739 108.800 0.079 0.000 2.160 74 G HA2 -0.325 3.635 3.960 0.000 0.000 0.251 74 G HA3 -0.325 3.635 3.960 0.000 0.000 0.251 74 G C -0.280 174.688 174.900 0.112 0.000 1.008 74 G CA 0.142 45.288 45.100 0.077 0.000 0.724 74 G HN 0.634 nan 8.290 nan 0.000 0.514 75 F N 1.660 121.618 119.950 0.013 0.000 2.467 75 F HA 0.543 5.070 4.527 0.000 0.000 0.362 75 F C -1.768 174.079 175.800 0.077 0.000 1.090 75 F CA -2.395 55.620 58.000 0.024 0.000 1.202 75 F CB 1.182 40.175 39.000 -0.011 0.000 1.113 75 F HN -0.049 nan 8.300 nan 0.000 0.541 76 P HA 0.041 nan 4.420 nan 0.000 0.269 76 P C -1.280 175.872 177.300 -0.246 0.000 1.263 76 P CA 0.413 63.300 63.100 -0.355 0.000 0.813 76 P CB -0.102 31.364 31.700 -0.390 0.000 0.868 77 F N 5.080 124.984 119.950 -0.077 0.000 2.496 77 F HA 0.340 4.867 4.527 0.000 0.000 0.341 77 F C -0.373 175.493 175.800 0.110 0.000 1.134 77 F CA -0.952 57.081 58.000 0.056 0.000 0.968 77 F CB 0.562 39.720 39.000 0.262 0.000 1.205 77 F HN 0.241 nan 8.300 nan 0.000 0.436 78 Y N 4.737 124.848 120.300 -0.314 0.000 3.078 78 Y HA -0.281 4.269 4.550 0.000 0.000 0.202 78 Y C 0.725 176.558 175.900 -0.111 0.000 1.322 78 Y CA 1.100 59.047 58.100 -0.255 0.000 1.118 78 Y CB -2.049 36.215 38.460 -0.327 0.000 1.343 78 Y HN 0.779 nan 8.280 nan 0.000 0.499 79 D N -2.206 118.199 120.400 0.009 0.000 3.079 79 D HA -0.219 4.421 4.640 0.000 0.000 0.214 79 D C 0.064 176.377 176.300 0.022 0.000 1.145 79 D CA 1.647 55.650 54.000 0.004 0.000 0.958 79 D CB -0.445 40.363 40.800 0.013 0.000 1.117 79 D HN 0.583 nan 8.370 nan 0.000 0.416 80 K N 0.013 120.446 120.400 0.056 0.000 2.468 80 K HA 0.386 4.706 4.320 0.000 0.000 0.252 80 K C -2.791 173.864 176.600 0.093 0.000 0.932 80 K CA -1.901 54.429 56.287 0.072 0.000 0.794 80 K CB 2.805 35.363 32.500 0.096 0.000 1.241 80 K HN -0.172 nan 8.250 nan 0.000 0.428 81 P HA 0.112 nan 4.420 nan 0.000 0.276 81 P C -0.542 176.817 177.300 0.099 0.000 1.235 81 P CA -0.084 63.054 63.100 0.063 0.000 0.772 81 P CB 0.612 32.330 31.700 0.031 0.000 0.871 82 M N 3.204 122.889 119.600 0.141 0.000 2.238 82 M HA 0.184 4.664 4.480 0.000 0.000 0.347 82 M C 0.976 177.310 176.300 0.057 0.000 1.173 82 M CA 0.516 55.886 55.300 0.118 0.000 1.147 82 M CB 0.573 33.266 32.600 0.154 0.000 1.547 82 M HN 0.222 nan 8.290 nan 0.000 0.455 83 R N 3.722 124.228 120.500 0.009 0.000 2.393 83 R HA 0.660 5.000 4.340 0.000 0.000 0.315 83 R C -1.623 174.646 176.300 -0.052 0.000 0.952 83 R CA -0.403 55.692 56.100 -0.008 0.000 0.842 83 R CB 0.968 31.269 30.300 0.002 0.000 1.163 83 R HN 0.701 nan 8.270 nan 0.000 0.450 84 I N 3.233 123.778 120.570 -0.042 0.000 2.509 84 I HA 0.373 4.543 4.170 0.000 0.000 0.293 84 I C -0.316 175.762 176.117 -0.065 0.000 1.020 84 I CA -0.773 60.481 61.300 -0.077 0.000 1.088 84 I CB 2.299 40.244 38.000 -0.091 0.000 1.267 84 I HN 0.489 nan 8.210 nan 0.000 0.430 85 Q N 3.146 122.932 119.800 -0.025 0.000 2.605 85 Q HA 0.514 4.854 4.340 0.000 0.000 0.296 85 Q C -1.619 174.342 176.000 -0.066 0.000 1.056 85 Q CA -0.966 54.816 55.803 -0.034 0.000 0.778 85 Q CB 2.647 31.450 28.738 0.108 0.000 1.497 85 Q HN 0.364 nan 8.270 nan 0.000 0.443 86 Y N 0.381 120.726 120.300 0.075 0.000 2.314 86 Y HA 0.389 4.939 4.550 0.000 0.000 0.334 86 Y C 0.477 176.440 175.900 0.106 0.000 1.266 86 Y CA -0.388 57.759 58.100 0.078 0.000 1.391 86 Y CB 0.612 39.096 38.460 0.040 0.000 1.306 86 Y HN 0.613 nan 8.280 nan 0.000 0.558 87 A N 1.718 124.731 122.820 0.321 0.000 2.477 87 A HA 0.441 4.761 4.320 0.000 0.000 0.246 87 A C 1.381 179.060 177.584 0.158 0.000 1.078 87 A CA 0.012 52.203 52.037 0.257 0.000 0.770 87 A CB 0.024 19.197 19.000 0.288 0.000 1.011 87 A HN 0.966 nan 8.150 nan 0.000 0.494 88 K N 1.309 121.763 120.400 0.090 0.000 2.148 88 K HA 0.108 4.428 4.320 0.000 0.000 0.204 88 K C 0.972 177.593 176.600 0.036 0.000 1.050 88 K CA 2.069 58.381 56.287 0.042 0.000 0.942 88 K CB -0.909 31.591 32.500 -0.000 0.000 0.724 88 K HN 1.296 nan 8.250 nan 0.000 0.446 89 T N -2.088 112.491 114.554 0.042 0.000 2.887 89 T HA 0.519 4.869 4.350 0.000 0.000 0.292 89 T C -1.295 173.431 174.700 0.043 0.000 1.087 89 T CA -0.848 61.268 62.100 0.027 0.000 1.009 89 T CB 1.581 70.450 68.868 0.001 0.000 1.203 89 T HN 0.115 nan 8.240 nan 0.000 0.518 90 D N 1.291 121.712 120.400 0.034 0.000 2.345 90 D HA 0.459 5.099 4.640 0.000 0.000 0.247 90 D C 0.214 176.519 176.300 0.008 0.000 1.108 90 D CA 0.226 54.253 54.000 0.045 0.000 0.894 90 D CB 0.886 41.710 40.800 0.040 0.000 1.203 90 D HN 0.499 nan 8.370 nan 0.000 0.430 91 S N 0.947 116.653 115.700 0.011 0.000 2.600 91 S HA 0.008 4.478 4.470 0.000 0.000 0.265 91 S C 0.816 175.392 174.600 -0.041 0.000 1.325 91 S CA -0.645 57.536 58.200 -0.031 0.000 1.002 91 S CB 0.803 63.993 63.200 -0.017 0.000 0.921 91 S HN 0.387 nan 8.310 nan 0.000 0.554 92 D N 1.002 121.369 120.400 -0.055 0.000 2.149 92 D HA -0.087 4.553 4.640 0.000 0.000 0.198 92 D C 1.558 177.833 176.300 -0.042 0.000 0.990 92 D CA 0.893 54.864 54.000 -0.047 0.000 0.839 92 D CB -0.114 40.656 40.800 -0.051 0.000 0.948 92 D HN 0.491 nan 8.370 nan 0.000 0.460 93 I N 0.010 120.555 120.570 -0.042 0.000 2.676 93 I HA -0.158 4.013 4.170 0.000 0.000 0.259 93 I C 1.216 177.299 176.117 -0.056 0.000 1.194 93 I CA 0.615 61.892 61.300 -0.040 0.000 1.473 93 I CB 0.276 38.258 38.000 -0.031 0.000 1.096 93 I HN -0.043 nan 8.210 nan 0.000 0.443 94 I N 0.406 120.934 120.570 -0.071 0.000 2.729 94 I HA 0.037 4.207 4.170 0.000 0.000 0.256 94 I C 2.628 178.691 176.117 -0.090 0.000 1.115 94 I CA 1.190 62.416 61.300 -0.123 0.000 1.446 94 I CB -1.667 36.224 38.000 -0.181 0.000 1.176 94 I HN 0.134 nan 8.210 nan 0.000 0.446 95 A N 1.154 123.941 122.820 -0.055 0.000 2.014 95 A HA 0.083 4.403 4.320 0.000 0.000 0.218 95 A C 1.553 179.118 177.584 -0.032 0.000 1.163 95 A CA 1.603 53.618 52.037 -0.035 0.000 0.652 95 A CB -0.517 18.469 19.000 -0.023 0.000 0.808 95 A HN 0.411 nan 8.150 nan 0.000 0.449 96 K N 0.000 120.379 120.400 -0.035 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 96 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543