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 2h62_1_A DATA FIRST_RESID 11 DATA SEQUENCE KSScKRHPLY VDFSDVGWND WIVAPPGYHA FYcHGEcPFP LADHLNSTNH DATA SEQUENCE AIVQTLVNSV NSKIPKACcV PTELSAISML YLDENEKVVL KNYQDMVVEG DATA SEQUENCE cGcR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.633 176.600 0.054 0.000 0.988 11 K CA 0.000 56.318 56.287 0.052 0.000 0.838 11 K CB 0.000 32.546 32.500 0.077 0.000 1.064 12 S N 1.115 116.858 115.700 0.071 0.000 2.718 12 S HA 0.626 5.096 4.470 -0.000 0.000 0.300 12 S C 0.289 174.927 174.600 0.063 0.000 1.117 12 S CA 0.369 58.617 58.200 0.079 0.000 1.002 12 S CB 1.388 64.666 63.200 0.130 0.000 1.092 12 S HN 1.152 nan 8.310 nan 0.000 0.542 13 S N 0.981 116.722 115.700 0.069 0.000 2.592 13 S HA 0.220 4.690 4.470 -0.000 0.000 0.271 13 S C 0.514 175.164 174.600 0.083 0.000 1.326 13 S CA -0.676 57.565 58.200 0.068 0.000 1.024 13 S CB 0.163 63.419 63.200 0.094 0.000 0.921 13 S HN 0.862 nan 8.310 nan 0.000 0.527 14 c N 4.441 123.078 118.600 0.062 0.000 2.531 14 c HA 0.328 4.898 4.570 -0.000 0.000 0.401 14 c C 0.346 174.496 174.090 0.099 0.000 1.473 14 c CA 0.105 56.474 56.329 0.067 0.000 1.472 14 c CB -2.355 40.182 42.510 0.046 0.000 2.429 14 c HN 1.011 nan 8.230 nan 0.000 0.620 15 K N 4.937 125.416 120.400 0.132 0.000 2.617 15 K HA 0.437 4.757 4.320 -0.000 0.000 0.293 15 K C -1.107 175.582 176.600 0.148 0.000 1.034 15 K CA -0.993 55.353 56.287 0.099 0.000 0.884 15 K CB 0.621 33.142 32.500 0.035 0.000 1.541 15 K HN 0.551 nan 8.250 nan 0.000 0.409 16 R N 1.185 121.715 120.500 0.050 0.000 2.491 16 R HA 0.177 4.516 4.340 -0.000 0.000 0.283 16 R C -0.540 175.764 176.300 0.007 0.000 1.072 16 R CA 0.073 56.200 56.100 0.045 0.000 1.048 16 R CB 0.341 30.609 30.300 -0.054 0.000 0.983 16 R HN 0.523 nan 8.270 nan 0.000 0.450 17 H N 2.884 121.841 119.070 -0.188 0.000 2.747 17 H HA 0.302 4.858 4.556 -0.000 0.000 0.371 17 H C -2.176 173.125 175.328 -0.044 0.000 1.161 17 H CA -2.162 53.723 56.048 -0.272 0.000 1.167 17 H CB 2.313 31.588 29.762 -0.810 0.000 1.732 17 H HN 0.366 nan 8.280 nan 0.000 0.544 18 P HA 0.062 nan 4.420 nan 0.000 0.271 18 P C -1.021 176.296 177.300 0.029 0.000 1.218 18 P CA -0.219 62.877 63.100 -0.006 0.000 0.780 18 P CB 0.640 32.341 31.700 0.002 0.000 0.901 19 L N 3.751 124.872 121.223 -0.170 0.000 2.737 19 L HA 0.386 4.726 4.340 -0.000 0.000 0.261 19 L C -2.147 174.571 176.870 -0.253 0.000 0.949 19 L CA -0.703 54.095 54.840 -0.070 0.000 0.952 19 L CB 0.824 42.943 42.059 0.099 0.000 1.337 19 L HN 0.226 nan 8.230 nan 0.000 0.430 20 Y N 5.090 125.184 120.300 -0.344 0.000 2.335 20 Y HA 0.694 5.244 4.550 -0.000 0.000 0.339 20 Y C -0.754 174.844 175.900 -0.503 0.000 0.987 20 Y CA -0.602 57.171 58.100 -0.546 0.000 1.140 20 Y CB 1.438 39.587 38.460 -0.519 0.000 1.173 20 Y HN 0.396 nan 8.280 nan 0.000 0.486 21 V N 6.991 126.152 119.914 -1.254 0.000 2.385 21 V HA 0.131 4.250 4.120 -0.000 0.000 0.269 21 V C -0.239 175.097 176.094 -1.262 0.000 1.043 21 V CA -0.607 61.088 62.300 -1.008 0.000 0.906 21 V CB 0.965 32.236 31.823 -0.920 0.000 0.995 21 V HN 0.722 nan 8.190 nan 0.000 0.467 22 D N 4.267 124.223 120.400 -0.741 0.000 2.329 22 D HA 0.228 4.868 4.640 -0.000 0.000 0.232 22 D C 0.566 176.683 176.300 -0.304 0.000 1.088 22 D CA -0.426 53.284 54.000 -0.484 0.000 0.835 22 D CB 1.247 41.987 40.800 -0.100 0.000 1.078 22 D HN 0.317 nan 8.370 nan 0.000 0.495 23 F N 1.844 121.718 119.950 -0.127 0.000 2.269 23 F HA -0.137 4.389 4.527 -0.000 0.000 0.301 23 F C 2.611 178.379 175.800 -0.053 0.000 1.082 23 F CA 0.374 58.330 58.000 -0.074 0.000 1.360 23 F CB -0.695 38.313 39.000 0.013 0.000 1.041 23 F HN 0.327 nan 8.300 nan 0.000 0.512 24 S N -0.171 115.603 115.700 0.124 0.000 2.368 24 S HA -0.176 4.293 4.470 -0.000 0.000 0.225 24 S C 1.578 176.187 174.600 0.015 0.000 1.030 24 S CA 1.487 59.734 58.200 0.078 0.000 0.999 24 S CB -0.340 62.895 63.200 0.057 0.000 0.844 24 S HN 0.332 nan 8.310 nan 0.000 0.459 25 D N 0.823 121.203 120.400 -0.034 0.000 2.264 25 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 25 D C 1.640 177.861 176.300 -0.133 0.000 0.966 25 D CA 0.515 54.470 54.000 -0.075 0.000 0.864 25 D CB -0.140 40.605 40.800 -0.092 0.000 0.933 25 D HN 0.243 nan 8.370 nan 0.000 0.499 26 V N -0.508 119.289 119.914 -0.195 0.000 3.235 26 V HA 0.174 4.294 4.120 -0.000 0.000 0.259 26 V C 1.575 177.451 176.094 -0.364 0.000 1.133 26 V CA 0.839 62.897 62.300 -0.404 0.000 1.128 26 V CB -0.067 31.332 31.823 -0.707 0.000 0.757 26 V HN 0.341 nan 8.190 nan 0.000 0.469 27 G N -0.794 107.940 108.800 -0.111 0.000 2.171 27 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.238 27 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.238 27 G C -0.021 175.084 174.900 0.341 0.000 1.039 27 G CA 0.114 45.257 45.100 0.072 0.000 0.759 27 G HN 0.458 nan 8.290 nan 0.000 0.501 28 W N 0.799 122.185 121.300 0.143 0.000 3.005 28 W HA 0.248 4.908 4.660 -0.000 0.000 0.374 28 W C 1.454 177.918 176.519 -0.090 0.000 1.076 28 W CA -0.168 57.243 57.345 0.110 0.000 1.794 28 W CB -0.574 28.850 29.460 -0.059 0.000 1.113 28 W HN 0.507 nan 8.180 nan 0.000 0.584 29 N N 1.010 119.843 118.700 0.221 0.000 2.635 29 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 29 N C 0.787 176.353 175.510 0.093 0.000 1.155 29 N CA 1.503 54.626 53.050 0.121 0.000 0.927 29 N CB -0.631 37.933 38.487 0.128 0.000 0.976 29 N HN 0.269 nan 8.380 nan 0.000 0.448 30 D N -0.114 120.383 120.400 0.162 0.000 2.277 30 D HA -0.096 4.544 4.640 -0.000 0.000 0.209 30 D C 1.587 178.010 176.300 0.204 0.000 0.970 30 D CA 0.175 54.278 54.000 0.171 0.000 0.874 30 D CB -0.801 40.119 40.800 0.201 0.000 0.982 30 D HN 0.583 nan 8.370 nan 0.000 0.504 31 W N 1.059 122.365 121.300 0.010 0.000 3.058 31 W HA 0.415 5.075 4.660 -0.000 0.000 0.306 31 W C -0.110 176.405 176.519 -0.006 0.000 1.188 31 W CA -0.619 56.716 57.345 -0.017 0.000 1.651 31 W CB -0.082 29.326 29.460 -0.087 0.000 1.051 31 W HN -0.270 nan 8.180 nan 0.000 0.592 32 I N 2.348 122.551 120.570 -0.612 0.000 2.307 32 I HA 0.049 4.219 4.170 -0.000 0.000 0.289 32 I C 1.199 177.198 176.117 -0.196 0.000 1.021 32 I CA -0.487 60.453 61.300 -0.599 0.000 1.224 32 I CB 2.021 39.416 38.000 -1.008 0.000 1.376 32 I HN -0.354 nan 8.210 nan 0.000 0.470 33 V N 5.733 125.597 119.914 -0.084 0.000 2.453 33 V HA 0.070 4.190 4.120 -0.000 0.000 0.247 33 V C 0.913 177.014 176.094 0.012 0.000 1.048 33 V CA 1.221 63.513 62.300 -0.013 0.000 1.049 33 V CB -0.404 31.420 31.823 0.001 0.000 0.672 33 V HN 0.837 nan 8.190 nan 0.000 0.457 34 A N -0.361 122.467 122.820 0.014 0.000 2.594 34 A HA 0.726 5.045 4.320 -0.000 0.000 0.296 34 A C -3.106 174.531 177.584 0.087 0.000 1.061 34 A CA -1.095 50.981 52.037 0.064 0.000 0.689 34 A CB 1.456 20.490 19.000 0.056 0.000 1.280 34 A HN 0.045 nan 8.150 nan 0.000 0.406 35 P HA 0.446 nan 4.420 nan 0.000 0.279 35 P C -2.315 175.130 177.300 0.242 0.000 1.276 35 P CA -1.369 61.835 63.100 0.172 0.000 0.801 35 P CB 0.477 32.272 31.700 0.158 0.000 1.127 36 P HA 0.122 nan 4.420 nan 0.000 0.229 36 P C 0.496 177.811 177.300 0.025 0.000 1.160 36 P CA 1.125 64.322 63.100 0.161 0.000 0.777 36 P CB -0.108 31.660 31.700 0.113 0.000 0.814 37 G N -1.729 106.986 108.800 -0.143 0.000 2.342 37 G HA2 0.494 4.454 3.960 -0.000 0.000 0.297 37 G HA3 0.494 4.454 3.960 -0.000 0.000 0.297 37 G C -2.258 172.396 174.900 -0.410 0.000 1.313 37 G CA -0.626 44.022 45.100 -0.753 0.000 0.830 37 G HN 0.042 nan 8.290 nan 0.000 0.506 38 Y N -1.520 118.171 120.300 -1.015 0.000 2.641 38 Y HA 0.678 5.228 4.550 -0.000 0.000 0.333 38 Y C -1.191 174.373 175.900 -0.559 0.000 1.174 38 Y CA -1.492 56.335 58.100 -0.454 0.000 1.057 38 Y CB 0.883 39.224 38.460 -0.199 0.000 1.322 38 Y HN 0.614 nan 8.280 nan 0.000 0.457 39 H N 2.513 121.574 119.070 -0.016 0.000 2.969 39 H HA 0.504 5.060 4.556 -0.000 0.000 0.269 39 H C 0.340 175.563 175.328 -0.175 0.000 1.223 39 H CA 0.652 56.576 56.048 -0.208 0.000 1.400 39 H CB 1.556 31.257 29.762 -0.101 0.000 1.500 39 H HN 0.922 nan 8.280 nan 0.000 0.486 40 A N 4.106 126.644 122.820 -0.470 0.000 1.935 40 A HA 0.128 4.447 4.320 -0.000 0.000 0.214 40 A C 0.272 178.016 177.584 0.267 0.000 1.178 40 A CA 0.068 52.038 52.037 -0.111 0.000 0.640 40 A CB -0.078 18.662 19.000 -0.434 0.000 0.825 40 A HN 0.657 nan 8.150 nan 0.000 0.447 41 F N -3.621 116.375 119.950 0.076 0.000 2.182 41 F HA -0.100 4.427 4.527 -0.000 0.000 0.318 41 F C -0.048 175.892 175.800 0.232 0.000 0.197 41 F CA 1.284 59.368 58.000 0.139 0.000 0.911 41 F CB -1.098 37.961 39.000 0.099 0.000 4.132 41 F HN 0.743 nan 8.300 nan 0.000 0.140 42 Y N -2.556 117.918 120.300 0.291 0.000 2.689 42 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 42 Y C -1.288 174.739 175.900 0.213 0.000 1.208 42 Y CA -1.915 56.294 58.100 0.182 0.000 1.055 42 Y CB 1.137 39.645 38.460 0.081 0.000 1.304 42 Y HN 0.756 nan 8.280 nan 0.000 0.455 43 c N 2.061 120.817 118.600 0.261 0.000 2.382 43 c HA 0.789 5.359 4.570 -0.000 0.000 0.327 43 c C -0.791 173.439 174.090 0.232 0.000 1.250 43 c CA -0.079 56.348 56.329 0.164 0.000 1.707 43 c CB 0.107 42.711 42.510 0.156 0.000 2.272 43 c HN 0.947 nan 8.230 nan 0.000 0.506 44 H N -0.266 118.792 119.070 -0.021 0.000 3.064 44 H HA 0.695 5.251 4.556 -0.000 0.000 0.352 44 H C -0.319 175.016 175.328 0.012 0.000 1.260 44 H CA 1.094 57.106 56.048 -0.059 0.000 1.160 44 H CB 1.801 31.389 29.762 -0.289 0.000 1.879 44 H HN 1.207 nan 8.280 nan 0.000 0.544 45 G N 2.220 110.790 108.800 -0.383 0.000 2.317 45 G HA2 0.087 4.046 3.960 -0.000 0.000 0.445 45 G HA3 0.087 4.046 3.960 -0.000 0.000 0.445 45 G C -1.290 173.523 174.900 -0.146 0.000 1.486 45 G CA -0.719 44.278 45.100 -0.173 0.000 0.991 45 G HN 0.704 nan 8.290 nan 0.000 0.660 46 E N -1.150 119.003 120.200 -0.079 0.000 2.392 46 E HA 0.431 4.781 4.350 -0.000 0.000 0.259 46 E C -0.317 176.276 176.600 -0.012 0.000 1.108 46 E CA -0.351 56.023 56.400 -0.043 0.000 0.916 46 E CB 0.747 30.438 29.700 -0.015 0.000 0.989 46 E HN 0.512 nan 8.360 nan 0.000 0.432 47 c N 5.436 124.035 118.600 -0.001 0.000 2.787 47 c HA 0.375 4.945 4.570 -0.000 0.000 0.265 47 c C -2.245 171.862 174.090 0.028 0.000 1.190 47 c CA -1.369 54.965 56.329 0.009 0.000 1.616 47 c CB -0.383 42.135 42.510 0.014 0.000 1.732 47 c HN 0.513 nan 8.230 nan 0.000 0.433 48 P HA 0.190 nan 4.420 nan 0.000 0.274 48 P C -0.726 176.623 177.300 0.081 0.000 1.231 48 P CA -0.163 62.970 63.100 0.055 0.000 0.790 48 P CB 0.938 32.657 31.700 0.031 0.000 0.951 49 F N 3.352 123.289 119.950 -0.021 0.000 2.404 49 F HA 0.487 5.013 4.527 -0.000 0.000 0.345 49 F C -2.164 173.624 175.800 -0.019 0.000 1.110 49 F CA -2.424 55.562 58.000 -0.023 0.000 1.130 49 F CB 0.138 39.125 39.000 -0.020 0.000 1.129 49 F HN 0.179 nan 8.300 nan 0.000 0.500 50 P HA 0.220 nan 4.420 nan 0.000 0.285 50 P C -1.128 175.979 177.300 -0.321 0.000 1.259 50 P CA -0.555 62.004 63.100 -0.902 0.000 0.794 50 P CB 0.770 32.002 31.700 -0.779 0.000 0.940 51 L N 2.648 123.771 121.223 -0.167 0.000 2.615 51 L HA 0.149 4.489 4.340 -0.000 0.000 0.271 51 L C 0.575 177.345 176.870 -0.167 0.000 1.183 51 L CA -0.047 54.726 54.840 -0.111 0.000 0.933 51 L CB -1.070 40.960 42.059 -0.050 0.000 1.199 51 L HN 0.534 nan 8.230 nan 0.000 0.487 52 A N 4.254 126.944 122.820 -0.216 0.000 2.548 52 A HA 0.015 4.334 4.320 -0.000 0.000 0.247 52 A C 1.297 178.656 177.584 -0.375 0.000 1.067 52 A CA -0.114 51.729 52.037 -0.324 0.000 0.757 52 A CB -0.164 18.534 19.000 -0.504 0.000 0.996 52 A HN 0.843 nan 8.150 nan 0.000 0.504 53 D N 1.791 122.054 120.400 -0.228 0.000 2.126 53 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 53 D C 1.521 177.748 176.300 -0.122 0.000 1.001 53 D CA 2.548 56.470 54.000 -0.130 0.000 0.841 53 D CB -0.401 40.371 40.800 -0.048 0.000 0.949 53 D HN 1.032 nan 8.370 nan 0.000 0.446 54 H N -0.069 118.991 119.070 -0.017 0.000 2.518 54 H HA 0.011 4.566 4.556 -0.000 0.000 0.292 54 H C 0.829 176.151 175.328 -0.010 0.000 1.068 54 H CA 0.248 56.288 56.048 -0.014 0.000 1.275 54 H CB -0.808 28.944 29.762 -0.017 0.000 1.375 54 H HN 0.108 nan 8.280 nan 0.000 0.563 55 L N 2.051 123.061 121.223 -0.355 0.000 2.410 55 L HA 0.007 4.347 4.340 -0.000 0.000 0.273 55 L C 0.606 177.444 176.870 -0.053 0.000 1.144 55 L CA -0.314 54.434 54.840 -0.153 0.000 0.863 55 L CB 0.284 42.210 42.059 -0.222 0.000 1.140 55 L HN 0.388 nan 8.230 nan 0.000 0.463 56 N N 2.585 121.287 118.700 0.003 0.000 2.431 56 N HA 0.096 4.836 4.740 -0.000 0.000 0.265 56 N C -1.272 174.241 175.510 0.005 0.000 1.184 56 N CA 0.203 53.259 53.050 0.010 0.000 0.943 56 N CB 0.615 39.117 38.487 0.025 0.000 1.080 56 N HN 0.497 nan 8.380 nan 0.000 0.477 57 S N 1.240 116.941 115.700 0.001 0.000 2.547 57 S HA 0.375 4.845 4.470 -0.000 0.000 0.281 57 S C -0.199 174.414 174.600 0.022 0.000 1.118 57 S CA -0.927 57.278 58.200 0.010 0.000 0.947 57 S CB 1.412 64.608 63.200 -0.006 0.000 1.053 57 S HN 0.648 nan 8.310 nan 0.000 0.482 58 T N 0.751 115.329 114.554 0.041 0.000 2.849 58 T HA 0.298 4.648 4.350 -0.000 0.000 0.284 58 T C 1.067 175.799 174.700 0.055 0.000 1.004 58 T CA -0.609 61.522 62.100 0.053 0.000 1.021 58 T CB 0.317 69.231 68.868 0.076 0.000 1.013 58 T HN 0.404 nan 8.240 nan 0.000 0.527 59 N N 0.187 118.921 118.700 0.055 0.000 2.149 59 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 59 N C 1.673 177.210 175.510 0.044 0.000 1.019 59 N CA 1.157 54.232 53.050 0.042 0.000 0.857 59 N CB -0.734 37.777 38.487 0.041 0.000 0.997 59 N HN 0.739 nan 8.380 nan 0.000 0.426 60 H N 0.838 119.916 119.070 0.013 0.000 2.321 60 H HA 0.007 4.563 4.556 -0.000 0.000 0.300 60 H C 1.714 177.052 175.328 0.017 0.000 1.087 60 H CA 1.640 57.697 56.048 0.014 0.000 1.319 60 H CB 0.105 29.874 29.762 0.013 0.000 1.379 60 H HN 0.178 nan 8.280 nan 0.000 0.501 61 A N 1.228 124.107 122.820 0.098 0.000 1.940 61 A HA -0.129 4.190 4.320 -0.000 0.000 0.219 61 A C 2.767 180.345 177.584 -0.010 0.000 1.176 61 A CA 1.425 53.495 52.037 0.055 0.000 0.631 61 A CB -0.787 18.255 19.000 0.071 0.000 0.814 61 A HN 0.457 nan 8.150 nan 0.000 0.446 62 I N -0.695 119.870 120.570 -0.009 0.000 2.179 62 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 62 I C 2.382 178.485 176.117 -0.023 0.000 1.088 62 I CA 1.245 62.546 61.300 0.001 0.000 1.357 62 I CB -0.331 37.672 38.000 0.006 0.000 1.051 62 I HN 0.169 nan 8.210 nan 0.000 0.409 63 V N 0.350 120.208 119.914 -0.092 0.000 2.295 63 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 63 V C 2.453 178.449 176.094 -0.163 0.000 1.049 63 V CA 2.054 64.275 62.300 -0.130 0.000 1.024 63 V CB -0.677 31.032 31.823 -0.190 0.000 0.648 63 V HN 0.503 nan 8.190 nan 0.000 0.447 64 Q N -0.538 119.112 119.800 -0.250 0.000 2.124 64 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 64 Q C 2.234 178.188 176.000 -0.078 0.000 0.977 64 Q CA 2.154 57.852 55.803 -0.175 0.000 0.850 64 Q CB -0.131 28.515 28.738 -0.152 0.000 0.901 64 Q HN 0.671 nan 8.270 nan 0.000 0.429 65 T N 1.195 115.730 114.554 -0.031 0.000 2.777 65 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 65 T C 1.650 176.334 174.700 -0.028 0.000 1.040 65 T CA 1.089 63.207 62.100 0.029 0.000 1.141 65 T CB -0.217 68.725 68.868 0.123 0.000 0.868 65 T HN 0.222 nan 8.240 nan 0.000 0.444 66 L N 1.248 122.455 121.223 -0.026 0.000 2.046 66 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 66 L C 2.405 179.147 176.870 -0.213 0.000 1.077 66 L CA 1.447 56.202 54.840 -0.142 0.000 0.747 66 L CB -0.683 41.366 42.059 -0.017 0.000 0.896 66 L HN 0.057 nan 8.230 nan 0.000 0.432 67 V N 0.501 120.333 119.914 -0.136 0.000 2.295 67 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 67 V C 2.517 178.533 176.094 -0.131 0.000 1.049 67 V CA 1.992 64.221 62.300 -0.120 0.000 1.024 67 V CB -0.991 30.779 31.823 -0.088 0.000 0.648 67 V HN 0.689 nan 8.190 nan 0.000 0.447 68 N N 0.819 119.446 118.700 -0.121 0.000 2.205 68 N HA -0.197 4.542 4.740 -0.000 0.000 0.186 68 N C 1.986 177.397 175.510 -0.165 0.000 1.015 68 N CA 1.872 54.858 53.050 -0.106 0.000 0.862 68 N CB -0.034 38.414 38.487 -0.065 0.000 0.986 68 N HN 0.607 nan 8.380 nan 0.000 0.429 69 S N 0.029 115.548 115.700 -0.302 0.000 2.469 69 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 69 S C 1.683 176.118 174.600 -0.275 0.000 0.998 69 S CA 1.223 59.170 58.200 -0.422 0.000 0.957 69 S CB -0.323 62.248 63.200 -1.049 0.000 0.764 69 S HN 0.271 nan 8.310 nan 0.000 0.514 70 V N -1.911 117.878 119.914 -0.207 0.000 3.166 70 V HA 0.545 4.665 4.120 -0.000 0.000 0.332 70 V C -0.219 175.820 176.094 -0.091 0.000 1.434 70 V CA -0.268 61.951 62.300 -0.135 0.000 1.121 70 V CB -0.573 31.176 31.823 -0.123 0.000 1.062 70 V HN 0.400 nan 8.190 nan 0.000 0.489 71 N N 1.164 119.812 118.700 -0.086 0.000 2.976 71 N HA 0.098 4.837 4.740 -0.000 0.000 0.220 71 N C 0.827 176.306 175.510 -0.051 0.000 1.428 71 N CA 0.668 53.684 53.050 -0.058 0.000 0.748 71 N CB 1.330 39.786 38.487 -0.051 0.000 1.484 71 N HN 0.292 nan 8.380 nan 0.000 0.578 72 S N 1.469 117.143 115.700 -0.044 0.000 2.528 72 S HA -0.105 4.365 4.470 -0.000 0.000 0.244 72 S C 1.254 175.841 174.600 -0.022 0.000 0.982 72 S CA 0.804 58.984 58.200 -0.033 0.000 0.953 72 S CB -0.123 63.061 63.200 -0.026 0.000 0.754 72 S HN 0.515 nan 8.310 nan 0.000 0.529 73 K N 0.086 120.474 120.400 -0.021 0.000 2.366 73 K HA 0.169 4.488 4.320 -0.000 0.000 0.198 73 K C -0.009 176.585 176.600 -0.010 0.000 1.044 73 K CA 0.326 56.606 56.287 -0.013 0.000 0.973 73 K CB -0.008 32.485 32.500 -0.011 0.000 0.767 73 K HN 0.412 nan 8.250 nan 0.000 0.475 74 I N 3.775 124.335 120.570 -0.016 0.000 2.325 74 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 74 I C -2.053 174.058 176.117 -0.009 0.000 1.019 74 I CA -3.210 58.083 61.300 -0.011 0.000 1.302 74 I CB 0.599 38.587 38.000 -0.020 0.000 1.401 74 I HN -0.101 nan 8.210 nan 0.000 0.485 75 P HA 0.131 nan 4.420 nan 0.000 0.272 75 P C -0.386 176.920 177.300 0.010 0.000 1.240 75 P CA -0.399 62.706 63.100 0.008 0.000 0.791 75 P CB 1.136 32.846 31.700 0.016 0.000 0.978 76 K N 0.393 120.799 120.400 0.011 0.000 2.120 76 K HA 0.467 4.787 4.320 -0.000 0.000 0.245 76 K C 0.664 177.281 176.600 0.028 0.000 1.024 76 K CA -0.627 55.670 56.287 0.017 0.000 0.906 76 K CB 0.224 32.735 32.500 0.018 0.000 1.051 76 K HN 0.515 nan 8.250 nan 0.000 0.491 77 A N 0.430 123.270 122.820 0.035 0.000 2.366 77 A HA 0.131 4.451 4.320 -0.000 0.000 0.250 77 A C -0.345 177.260 177.584 0.034 0.000 1.099 77 A CA -0.340 51.726 52.037 0.047 0.000 0.794 77 A CB 0.350 19.381 19.000 0.051 0.000 1.056 77 A HN 0.744 nan 8.150 nan 0.000 0.499 78 C N -0.096 119.227 119.300 0.040 0.000 2.493 78 C HA 0.558 5.018 4.460 -0.000 0.000 0.326 78 C C 0.362 175.373 174.990 0.034 0.000 1.200 78 C CA -0.725 58.312 59.018 0.031 0.000 1.739 78 C CB 0.417 28.180 27.740 0.038 0.000 2.300 78 C HN 0.937 nan 8.230 nan 0.000 0.500 79 c N 6.704 125.319 118.600 0.025 0.000 2.442 79 c HA 0.677 5.247 4.570 -0.000 0.000 0.362 79 c C 0.166 174.300 174.090 0.073 0.000 1.242 79 c CA 0.106 56.459 56.329 0.040 0.000 1.741 79 c CB -2.039 40.483 42.510 0.020 0.000 2.378 79 c HN 0.816 nan 8.230 nan 0.000 0.549 80 V N 3.952 123.911 119.914 0.075 0.000 3.181 80 V HA 0.744 4.864 4.120 -0.000 0.000 0.308 80 V C -2.953 173.193 176.094 0.088 0.000 1.214 80 V CA -2.551 59.803 62.300 0.090 0.000 1.053 80 V CB 1.502 33.371 31.823 0.076 0.000 1.069 80 V HN 0.543 nan 8.190 nan 0.000 0.441 81 P HA 0.282 nan 4.420 nan 0.000 0.271 81 P C 0.516 177.858 177.300 0.070 0.000 1.226 81 P CA 0.459 63.613 63.100 0.091 0.000 0.765 81 P CB 0.764 32.530 31.700 0.110 0.000 0.835 82 T N -0.995 113.593 114.554 0.057 0.000 2.985 82 T HA 0.267 4.617 4.350 -0.000 0.000 0.254 82 T C 0.112 174.836 174.700 0.041 0.000 1.021 82 T CA -0.007 62.121 62.100 0.046 0.000 0.957 82 T CB 0.040 68.932 68.868 0.039 0.000 1.047 82 T HN 0.243 nan 8.240 nan 0.000 0.511 83 E N 0.542 120.767 120.200 0.041 0.000 2.278 83 E HA 0.727 5.077 4.350 -0.000 0.000 0.272 83 E C -1.669 174.959 176.600 0.046 0.000 0.890 83 E CA -0.514 55.908 56.400 0.036 0.000 0.770 83 E CB 2.343 32.055 29.700 0.020 0.000 1.212 83 E HN 0.155 nan 8.360 nan 0.000 0.415 84 L N 0.990 122.248 121.223 0.058 0.000 2.359 84 L HA 0.764 5.103 4.340 -0.000 0.000 0.256 84 L C -0.431 176.485 176.870 0.077 0.000 1.026 84 L CA -0.711 54.178 54.840 0.081 0.000 0.828 84 L CB 2.163 44.282 42.059 0.101 0.000 1.406 84 L HN 0.621 nan 8.230 nan 0.000 0.413 85 S N -0.321 115.437 115.700 0.097 0.000 2.671 85 S HA 0.974 5.443 4.470 -0.000 0.000 0.299 85 S C -0.634 174.026 174.600 0.100 0.000 1.116 85 S CA -0.538 57.714 58.200 0.087 0.000 0.912 85 S CB 1.870 65.120 63.200 0.084 0.000 1.130 85 S HN 0.837 nan 8.310 nan 0.000 0.501 86 A N 0.682 123.551 122.820 0.082 0.000 2.256 86 A HA 0.904 5.223 4.320 -0.000 0.000 0.318 86 A C -0.071 177.550 177.584 0.062 0.000 1.103 86 A CA -1.055 51.029 52.037 0.078 0.000 0.860 86 A CB 0.163 19.205 19.000 0.070 0.000 1.182 86 A HN 1.413 nan 8.150 nan 0.000 0.501 87 I N -2.499 118.096 120.570 0.041 0.000 2.865 87 I HA 0.647 4.817 4.170 -0.000 0.000 0.302 87 I C -0.496 175.661 176.117 0.067 0.000 1.140 87 I CA -0.625 60.682 61.300 0.012 0.000 1.021 87 I CB 2.259 40.179 38.000 -0.134 0.000 1.233 87 I HN 0.357 nan 8.210 nan 0.000 0.427 88 S N 5.088 120.829 115.700 0.069 0.000 2.562 88 S HA 0.688 5.158 4.470 -0.000 0.000 0.275 88 S C -0.301 174.371 174.600 0.120 0.000 1.281 88 S CA -0.644 57.618 58.200 0.104 0.000 1.045 88 S CB 1.012 64.255 63.200 0.072 0.000 0.962 88 S HN 0.511 nan 8.310 nan 0.000 0.503 89 M N 2.507 122.227 119.600 0.199 0.000 2.501 89 M HA 0.484 4.964 4.480 -0.000 0.000 0.293 89 M C -1.681 174.740 176.300 0.202 0.000 1.192 89 M CA -0.741 54.664 55.300 0.175 0.000 0.886 89 M CB 2.071 34.758 32.600 0.144 0.000 1.710 89 M HN 0.434 nan 8.290 nan 0.000 0.457 90 L N 3.756 125.049 121.223 0.117 0.000 2.356 90 L HA 0.673 5.013 4.340 -0.000 0.000 0.277 90 L C -1.441 175.475 176.870 0.078 0.000 0.996 90 L CA -0.216 54.657 54.840 0.055 0.000 0.822 90 L CB 1.304 43.370 42.059 0.011 0.000 1.256 90 L HN 0.618 nan 8.230 nan 0.000 0.413 91 Y N 2.665 122.950 120.300 -0.026 0.000 2.644 91 Y HA 0.758 5.307 4.550 -0.000 0.000 0.338 91 Y C -1.729 174.213 175.900 0.070 0.000 1.119 91 Y CA -1.659 56.421 58.100 -0.033 0.000 1.060 91 Y CB 1.072 39.499 38.460 -0.054 0.000 1.294 91 Y HN 0.335 nan 8.280 nan 0.000 0.472 92 L N 3.356 124.758 121.223 0.299 0.000 2.282 92 L HA 0.360 4.699 4.340 -0.000 0.000 0.288 92 L C -0.485 176.572 176.870 0.311 0.000 1.033 92 L CA -0.777 54.176 54.840 0.189 0.000 0.807 92 L CB 0.995 43.149 42.059 0.158 0.000 1.209 92 L HN 0.803 nan 8.230 nan 0.000 0.423 93 D N 1.879 122.374 120.400 0.159 0.000 2.433 93 D HA -0.015 4.625 4.640 -0.000 0.000 0.255 93 D C 1.072 177.412 176.300 0.066 0.000 1.226 93 D CA -0.558 53.535 54.000 0.154 0.000 1.015 93 D CB 0.452 41.304 40.800 0.087 0.000 1.091 93 D HN 0.604 nan 8.370 nan 0.000 0.527 94 E N 0.348 120.558 120.200 0.016 0.000 2.233 94 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 94 E C 0.268 176.867 176.600 -0.001 0.000 1.004 94 E CA 1.363 57.754 56.400 -0.015 0.000 0.819 94 E CB -0.915 28.764 29.700 -0.034 0.000 0.738 94 E HN 0.635 nan 8.360 nan 0.000 0.478 95 N N 1.113 119.816 118.700 0.005 0.000 2.276 95 N HA 0.007 4.747 4.740 -0.000 0.000 0.212 95 N C -0.554 174.961 175.510 0.009 0.000 1.127 95 N CA 0.014 53.066 53.050 0.003 0.000 0.834 95 N CB 0.399 38.884 38.487 -0.003 0.000 1.014 95 N HN 0.029 nan 8.380 nan 0.000 0.491 96 E N 0.166 120.380 120.200 0.022 0.000 2.971 96 E HA -0.236 4.114 4.350 -0.000 0.000 0.278 96 E C -0.170 176.437 176.600 0.012 0.000 1.009 96 E CA 0.906 57.322 56.400 0.028 0.000 0.862 96 E CB -1.191 28.523 29.700 0.023 0.000 1.436 96 E HN 0.552 nan 8.360 nan 0.000 0.434 97 K N 0.628 121.028 120.400 0.000 0.000 2.172 97 K HA 0.372 4.692 4.320 -0.000 0.000 0.276 97 K C 0.019 176.582 176.600 -0.061 0.000 1.013 97 K CA -0.468 55.803 56.287 -0.027 0.000 0.913 97 K CB 1.151 33.632 32.500 -0.032 0.000 1.055 97 K HN -0.136 nan 8.250 nan 0.000 0.461 98 V N 4.688 124.556 119.914 -0.076 0.000 2.508 98 V HA 0.168 4.288 4.120 -0.000 0.000 0.281 98 V C -0.225 175.744 176.094 -0.208 0.000 1.041 98 V CA -0.417 61.809 62.300 -0.123 0.000 1.016 98 V CB 1.154 32.930 31.823 -0.078 0.000 0.984 98 V HN 0.515 nan 8.190 nan 0.000 0.478 99 V N 5.940 125.615 119.914 -0.398 0.000 2.789 99 V HA 0.494 4.613 4.120 -0.000 0.000 0.311 99 V C -0.557 175.267 176.094 -0.449 0.000 1.073 99 V CA -0.738 61.266 62.300 -0.492 0.000 0.921 99 V CB 2.030 33.395 31.823 -0.763 0.000 1.009 99 V HN 0.698 nan 8.190 nan 0.000 0.426 100 L N 4.599 125.691 121.223 -0.218 0.000 2.307 100 L HA 0.710 5.050 4.340 -0.000 0.000 0.284 100 L C -0.504 176.352 176.870 -0.024 0.000 1.023 100 L CA 0.228 55.018 54.840 -0.082 0.000 0.810 100 L CB 1.089 43.120 42.059 -0.047 0.000 1.231 100 L HN 0.694 nan 8.230 nan 0.000 0.423 101 K N 3.566 124.012 120.400 0.077 0.000 2.535 101 K HA 0.410 4.730 4.320 -0.000 0.000 0.251 101 K C -1.385 175.217 176.600 0.003 0.000 0.942 101 K CA -0.656 55.623 56.287 -0.014 0.000 0.798 101 K CB 1.371 33.791 32.500 -0.132 0.000 1.267 101 K HN 0.607 nan 8.250 nan 0.000 0.434 102 N N 3.481 122.150 118.700 -0.051 0.000 2.469 102 N HA 0.146 4.886 4.740 -0.000 0.000 0.239 102 N C -1.242 174.247 175.510 -0.035 0.000 1.053 102 N CA -0.083 52.976 53.050 0.016 0.000 0.937 102 N CB 0.147 38.640 38.487 0.011 0.000 1.163 102 N HN 0.358 nan 8.380 nan 0.000 0.509 103 Y N 1.427 121.730 120.300 0.006 0.000 2.436 103 Y HA 0.045 4.595 4.550 -0.000 0.000 0.336 103 Y C 1.188 177.091 175.900 0.005 0.000 1.049 103 Y CA -0.178 57.922 58.100 0.001 0.000 1.294 103 Y CB 0.606 39.050 38.460 -0.026 0.000 1.179 103 Y HN 0.215 nan 8.280 nan 0.000 0.520 104 Q N 2.299 122.172 119.800 0.122 0.000 2.312 104 Q HA 0.069 4.409 4.340 -0.000 0.000 0.236 104 Q C 0.062 176.136 176.000 0.122 0.000 0.965 104 Q CA -0.252 55.609 55.803 0.097 0.000 0.894 104 Q CB 0.514 29.288 28.738 0.060 0.000 1.225 104 Q HN 0.706 nan 8.270 nan 0.000 0.478 105 D N 0.708 121.172 120.400 0.107 0.000 2.689 105 D HA -0.192 4.448 4.640 -0.000 0.000 0.237 105 D C 0.475 176.867 176.300 0.153 0.000 1.148 105 D CA 0.556 54.628 54.000 0.119 0.000 0.656 105 D CB -0.329 40.535 40.800 0.106 0.000 1.050 105 D HN 0.452 nan 8.370 nan 0.000 0.426 106 M N -0.957 118.739 119.600 0.159 0.000 2.534 106 M HA 0.068 4.548 4.480 -0.000 0.000 0.263 106 M C 0.754 177.270 176.300 0.359 0.000 1.152 106 M CA 0.595 56.014 55.300 0.199 0.000 1.145 106 M CB 0.735 33.338 32.600 0.005 0.000 1.333 106 M HN -0.135 nan 8.290 nan 0.000 0.477 107 V N 1.338 121.433 119.914 0.303 0.000 2.448 107 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 107 V C -0.094 176.155 176.094 0.259 0.000 1.025 107 V CA -0.906 61.617 62.300 0.371 0.000 0.859 107 V CB 2.426 34.468 31.823 0.365 0.000 0.988 107 V HN -0.126 nan 8.190 nan 0.000 0.431 108 V N 5.166 125.250 119.914 0.283 0.000 2.470 108 V HA 0.202 4.322 4.120 -0.000 0.000 0.276 108 V C 1.022 177.125 176.094 0.016 0.000 1.040 108 V CA 0.113 62.511 62.300 0.164 0.000 1.008 108 V CB 1.109 33.050 31.823 0.198 0.000 0.990 108 V HN 0.934 nan 8.190 nan 0.000 0.477 109 E N 3.259 123.453 120.200 -0.010 0.000 2.201 109 E HA 0.231 4.581 4.350 -0.000 0.000 0.193 109 E C 0.837 177.380 176.600 -0.095 0.000 0.957 109 E CA 0.761 57.110 56.400 -0.085 0.000 0.858 109 E CB 0.961 30.645 29.700 -0.027 0.000 0.816 109 E HN 0.785 nan 8.360 nan 0.000 0.475 110 G N -0.230 108.550 108.800 -0.034 0.000 2.690 110 G HA2 0.471 4.431 3.960 -0.000 0.000 0.293 110 G HA3 0.471 4.431 3.960 -0.000 0.000 0.293 110 G C -0.892 174.017 174.900 0.016 0.000 1.399 110 G CA -0.488 44.599 45.100 -0.021 0.000 0.890 110 G HN 0.084 nan 8.290 nan 0.000 0.485 111 c N -0.647 117.969 118.600 0.026 0.000 2.595 111 c HA 1.084 5.654 4.570 -0.000 0.000 0.338 111 c C 0.756 174.875 174.090 0.048 0.000 1.219 111 c CA 0.090 56.448 56.329 0.049 0.000 1.811 111 c CB 1.374 43.922 42.510 0.064 0.000 2.313 111 c HN 1.254 nan 8.230 nan 0.000 0.499 112 G N -0.525 108.306 108.800 0.051 0.000 2.646 112 G HA2 0.548 4.508 3.960 -0.000 0.000 0.291 112 G HA3 0.548 4.508 3.960 -0.000 0.000 0.291 112 G C -1.677 173.247 174.900 0.040 0.000 1.445 112 G CA -0.300 44.824 45.100 0.041 0.000 0.814 112 G HN 0.824 nan 8.290 nan 0.000 0.495 113 c N 1.252 119.870 118.600 0.030 0.000 2.347 113 c HA 0.824 5.394 4.570 -0.000 0.000 0.353 113 c C 0.437 174.554 174.090 0.044 0.000 1.273 113 c CA -0.690 55.659 56.329 0.032 0.000 1.861 113 c CB -0.214 42.307 42.510 0.019 0.000 2.420 113 c HN 0.603 nan 8.230 nan 0.000 0.542 114 R N 0.000 120.532 120.500 0.054 0.000 2.786 114 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 114 R CA 0.000 56.141 56.100 0.068 0.000 0.921 114 R CB 0.000 30.332 30.300 0.053 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535