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 3a6r_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNQGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 L N 5.794 126.951 121.223 -0.111 0.000 2.559 2 L HA 0.293 4.631 4.340 -0.003 0.000 0.274 2 L C -1.942 174.938 176.870 0.018 0.000 1.205 2 L CA -1.149 53.527 54.840 -0.274 0.000 0.907 2 L CB -0.095 41.609 42.059 -0.592 0.000 1.153 2 L HN 0.125 nan 8.230 nan 0.000 0.490 3 P HA 0.157 nan 4.420 nan 0.000 0.281 3 P C 0.641 178.131 177.300 0.317 0.000 1.264 3 P CA -0.561 62.637 63.100 0.163 0.000 0.824 3 P CB 1.149 32.951 31.700 0.170 0.000 1.092 4 G N 0.553 109.534 108.800 0.302 0.000 2.469 4 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.220 4 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.220 4 G C 1.234 176.316 174.900 0.303 0.000 1.136 4 G CA 1.392 46.688 45.100 0.328 0.000 0.759 4 G HN 0.534 nan 8.290 nan 0.000 0.562 5 T N 0.636 115.348 114.554 0.263 0.000 2.833 5 T HA -0.138 4.210 4.350 -0.003 0.000 0.269 5 T C 1.894 176.725 174.700 0.219 0.000 1.054 5 T CA 1.124 63.391 62.100 0.278 0.000 1.135 5 T CB -0.265 68.832 68.868 0.382 0.000 0.869 5 T HN 0.345 nan 8.240 nan 0.000 0.466 6 F N 1.360 121.173 119.950 -0.227 0.000 2.134 6 F HA -0.052 4.474 4.527 -0.002 0.000 0.299 6 F C 1.620 177.151 175.800 -0.449 0.000 1.097 6 F CA 1.131 58.697 58.000 -0.722 0.000 1.264 6 F CB -0.497 37.768 39.000 -1.225 0.000 1.001 6 F HN 0.084 nan 8.300 nan 0.000 0.479 7 F N 0.979 120.897 119.950 -0.054 0.000 2.216 7 F HA -0.117 4.408 4.527 -0.004 0.000 0.300 7 F C 2.542 178.271 175.800 -0.117 0.000 1.085 7 F CA 1.667 59.600 58.000 -0.110 0.000 1.326 7 F CB -0.989 38.032 39.000 0.036 0.000 1.027 7 F HN 0.097 nan 8.300 nan 0.000 0.497 8 E N 0.470 120.727 120.200 0.095 0.000 2.077 8 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 8 E C 2.300 178.894 176.600 -0.011 0.000 0.989 8 E CA 1.293 57.728 56.400 0.058 0.000 0.800 8 E CB -0.100 29.654 29.700 0.089 0.000 0.746 8 E HN 0.173 nan 8.360 nan 0.000 0.452 9 V N 1.392 121.269 119.914 -0.062 0.000 2.332 9 V HA -0.285 3.833 4.120 -0.003 0.000 0.248 9 V C 2.393 178.392 176.094 -0.158 0.000 1.055 9 V CA 1.536 63.781 62.300 -0.092 0.000 1.038 9 V CB -0.416 31.363 31.823 -0.073 0.000 0.651 9 V HN 0.397 nan 8.190 nan 0.000 0.450 10 L N -0.573 120.476 121.223 -0.290 0.000 2.275 10 L HA -0.158 4.180 4.340 -0.003 0.000 0.215 10 L C 2.397 179.223 176.870 -0.073 0.000 1.119 10 L CA 1.322 56.023 54.840 -0.231 0.000 0.790 10 L CB -0.532 41.334 42.059 -0.322 0.000 0.919 10 L HN 0.359 nan 8.230 nan 0.000 0.443 11 K N -0.382 119.995 120.400 -0.038 0.000 2.362 11 K HA -0.011 4.307 4.320 -0.003 0.000 0.200 11 K C 0.412 177.010 176.600 -0.004 0.000 1.046 11 K CA 0.340 56.627 56.287 -0.001 0.000 0.952 11 K CB 0.019 32.528 32.500 0.014 0.000 0.753 11 K HN 0.364 nan 8.250 nan 0.000 0.466 12 N N 1.122 119.814 118.700 -0.013 0.000 2.404 12 N HA 0.120 4.858 4.740 -0.003 0.000 0.297 12 N C -0.627 174.882 175.510 -0.001 0.000 1.163 12 N CA -0.397 52.650 53.050 -0.005 0.000 0.864 12 N CB 1.354 39.840 38.487 -0.001 0.000 1.247 12 N HN -0.003 nan 8.380 nan 0.000 0.510 13 Q N 0.069 119.869 119.800 -0.000 0.000 2.392 13 Q HA 0.457 4.795 4.340 -0.003 0.000 0.262 13 Q C 0.196 176.230 176.000 0.056 0.000 1.003 13 Q CA 0.018 55.826 55.803 0.008 0.000 0.888 13 Q CB 0.855 29.578 28.738 -0.025 0.000 1.260 13 Q HN 0.765 nan 8.270 nan 0.000 0.435 14 G N -0.141 108.739 108.800 0.133 0.000 2.368 14 G HA2 0.322 4.280 3.960 -0.003 0.000 0.293 14 G HA3 0.322 4.280 3.960 -0.003 0.000 0.293 14 G C -1.678 173.360 174.900 0.230 0.000 1.467 14 G CA -0.792 44.400 45.100 0.153 0.000 0.804 14 G HN 0.391 nan 8.290 nan 0.000 0.535 15 V N 0.582 120.553 119.914 0.096 0.000 2.383 15 V HA 0.491 4.609 4.120 -0.003 0.000 0.275 15 V C 0.401 176.448 176.094 -0.080 0.000 1.036 15 V CA -0.588 61.662 62.300 -0.084 0.000 0.889 15 V CB 1.203 32.932 31.823 -0.157 0.000 0.985 15 V HN 0.605 nan 8.190 nan 0.000 0.459 16 V N 4.336 124.181 119.914 -0.115 0.000 2.567 16 V HA 0.746 4.864 4.120 -0.003 0.000 0.289 16 V C 0.503 176.533 176.094 -0.106 0.000 1.049 16 V CA -0.272 61.984 62.300 -0.073 0.000 0.969 16 V CB 1.541 33.339 31.823 -0.042 0.000 0.995 16 V HN 0.993 nan 8.190 nan 0.000 0.471 17 A N 5.892 128.672 122.820 -0.066 0.000 2.355 17 A HA 0.896 5.214 4.320 -0.003 0.000 0.317 17 A C -0.868 176.685 177.584 -0.051 0.000 1.094 17 A CA -0.536 51.454 52.037 -0.078 0.000 0.764 17 A CB 0.898 19.857 19.000 -0.070 0.000 1.230 17 A HN 0.749 nan 8.150 nan 0.000 0.448 18 I N 2.052 122.584 120.570 -0.064 0.000 2.439 18 I HA 0.516 4.684 4.170 -0.003 0.000 0.283 18 I C 0.320 176.411 176.117 -0.042 0.000 1.023 18 I CA -0.347 60.932 61.300 -0.036 0.000 1.100 18 I CB 1.921 39.906 38.000 -0.024 0.000 1.238 18 I HN 0.706 nan 8.210 nan 0.000 0.445 19 A N 4.586 127.395 122.820 -0.019 0.000 2.305 19 A HA 0.868 5.186 4.320 -0.003 0.000 0.322 19 A C 0.049 177.649 177.584 0.027 0.000 1.187 19 A CA -0.360 51.672 52.037 -0.009 0.000 0.825 19 A CB 0.880 19.876 19.000 -0.006 0.000 1.164 19 A HN 0.703 nan 8.150 nan 0.000 0.498 20 T N -0.389 114.198 114.554 0.056 0.000 2.907 20 T HA 0.596 4.944 4.350 -0.003 0.000 0.290 20 T C -0.446 174.302 174.700 0.080 0.000 1.066 20 T CA -0.756 61.393 62.100 0.081 0.000 1.012 20 T CB 1.368 70.309 68.868 0.121 0.000 1.184 20 T HN 0.541 nan 8.240 nan 0.000 0.522 21 Q N 0.631 120.471 119.800 0.066 0.000 2.337 21 Q HA 0.577 4.915 4.340 -0.003 0.000 0.255 21 Q C 0.247 176.278 176.000 0.052 0.000 0.997 21 Q CA -0.054 55.780 55.803 0.052 0.000 0.925 21 Q CB 0.305 29.065 28.738 0.037 0.000 1.212 21 Q HN 1.011 nan 8.270 nan 0.000 0.436 22 G N 2.525 111.356 108.800 0.051 0.000 2.543 22 G HA2 0.120 4.078 3.960 -0.003 0.000 0.290 22 G HA3 0.120 4.078 3.960 -0.003 0.000 0.290 22 G C 0.189 175.095 174.900 0.010 0.000 1.310 22 G CA -0.397 44.717 45.100 0.025 0.000 1.025 22 G HN 0.720 nan 8.290 nan 0.000 0.502 23 E N -0.717 119.480 120.200 -0.006 0.000 2.150 23 E HA -0.076 4.272 4.350 -0.003 0.000 0.193 23 E C -0.086 176.513 176.600 -0.002 0.000 0.985 23 E CA 1.015 57.411 56.400 -0.006 0.000 0.814 23 E CB 0.303 29.994 29.700 -0.015 0.000 0.752 23 E HN 0.433 nan 8.360 nan 0.000 0.466 24 D N -0.776 119.624 120.400 -0.001 0.000 2.330 24 D HA 0.371 5.009 4.640 -0.003 0.000 0.249 24 D C -0.288 176.018 176.300 0.011 0.000 1.306 24 D CA 0.431 54.433 54.000 0.003 0.000 0.956 24 D CB 0.352 41.151 40.800 -0.002 0.000 1.261 24 D HN 0.178 nan 8.370 nan 0.000 0.544 25 G N 3.189 111.999 108.800 0.017 0.000 2.712 25 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.683 25 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.683 25 G C -2.735 172.190 174.900 0.042 0.000 1.320 25 G CA -0.698 44.417 45.100 0.026 0.000 0.847 25 G HN 0.403 nan 8.290 nan 0.000 0.553 26 P HA 0.384 nan 4.420 nan 0.000 0.274 26 P C -0.633 176.746 177.300 0.131 0.000 1.246 26 P CA 0.089 63.230 63.100 0.069 0.000 0.795 26 P CB 1.131 32.855 31.700 0.041 0.000 1.006 27 H N 0.129 119.204 119.070 0.009 0.000 2.679 27 H HA 0.707 5.261 4.556 -0.003 0.000 0.367 27 H C -1.464 173.868 175.328 0.007 0.000 1.162 27 H CA -0.853 55.200 56.048 0.008 0.000 1.181 27 H CB 1.090 30.860 29.762 0.013 0.000 1.693 27 H HN 0.200 nan 8.280 nan 0.000 0.538 28 L N 5.290 126.167 121.223 -0.576 0.000 2.476 28 L HA 0.553 4.891 4.340 -0.003 0.000 0.269 28 L C -1.348 175.235 176.870 -0.478 0.000 0.965 28 L CA -0.605 54.016 54.840 -0.365 0.000 0.845 28 L CB 1.169 43.115 42.059 -0.187 0.000 1.259 28 L HN 0.564 nan 8.230 nan 0.000 0.403 29 V N 1.841 121.572 119.914 -0.304 0.000 3.156 29 V HA 0.776 4.894 4.120 -0.003 0.000 0.311 29 V C -0.722 175.272 176.094 -0.168 0.000 1.208 29 V CA -0.804 61.364 62.300 -0.219 0.000 1.063 29 V CB 2.338 34.080 31.823 -0.135 0.000 1.098 29 V HN 0.838 nan 8.190 nan 0.000 0.452 30 N N -0.678 117.914 118.700 -0.180 0.000 2.321 30 N HA 0.796 5.534 4.740 -0.003 0.000 0.290 30 N C -0.801 174.558 175.510 -0.252 0.000 1.212 30 N CA -0.429 52.478 53.050 -0.238 0.000 0.767 30 N CB 2.364 40.645 38.487 -0.343 0.000 1.494 30 N HN 1.054 nan 8.380 nan 0.000 0.479 31 T N -1.157 113.223 114.554 -0.290 0.000 2.618 31 T HA 0.556 4.904 4.350 -0.003 0.000 0.286 31 T C -1.801 172.619 174.700 -0.466 0.000 1.027 31 T CA -0.553 61.349 62.100 -0.330 0.000 1.063 31 T CB 0.407 69.249 68.868 -0.044 0.000 1.440 31 T HN 0.378 nan 8.240 nan 0.000 0.505 32 W N 1.544 122.687 121.300 -0.262 0.000 2.570 32 W HA 0.449 5.110 4.660 0.001 0.000 0.337 32 W C 1.272 177.725 176.519 -0.111 0.000 1.067 32 W CA -0.790 56.389 57.345 -0.278 0.000 1.229 32 W CB 0.915 30.037 29.460 -0.563 0.000 1.355 32 W HN 0.639 nan 8.180 nan 0.000 0.555 33 N N 0.430 119.250 118.700 0.200 0.000 2.094 33 N HA -0.224 4.514 4.740 -0.003 0.000 0.191 33 N C 1.862 177.451 175.510 0.132 0.000 1.023 33 N CA 2.114 55.221 53.050 0.095 0.000 0.857 33 N CB -0.633 37.879 38.487 0.041 0.000 1.013 33 N HN 0.428 nan 8.380 nan 0.000 0.426 34 S N -0.949 114.858 115.700 0.179 0.000 2.515 34 S HA -0.031 4.436 4.470 -0.003 0.000 0.231 34 S C 1.424 176.284 174.600 0.433 0.000 0.987 34 S CA 0.371 58.704 58.200 0.222 0.000 0.936 34 S CB -0.345 62.950 63.200 0.158 0.000 0.766 34 S HN 0.245 nan 8.310 nan 0.000 0.528 35 Y N 1.638 122.080 120.300 0.238 0.000 2.490 35 Y HA 0.441 4.988 4.550 -0.005 0.000 0.285 35 Y C 1.020 177.020 175.900 0.167 0.000 1.117 35 Y CA -1.444 56.809 58.100 0.255 0.000 1.262 35 Y CB -0.500 38.069 38.460 0.182 0.000 1.043 35 Y HN 0.241 nan 8.280 nan 0.000 0.553 36 L N 1.714 123.099 121.223 0.269 0.000 2.455 36 L HA 0.077 4.415 4.340 -0.003 0.000 0.272 36 L C 0.252 177.211 176.870 0.149 0.000 1.174 36 L CA 0.010 54.948 54.840 0.164 0.000 0.869 36 L CB 0.316 42.443 42.059 0.113 0.000 1.130 36 L HN -0.139 nan 8.230 nan 0.000 0.474 37 K N 3.002 123.475 120.400 0.121 0.000 2.394 37 K HA 0.424 4.742 4.320 -0.003 0.000 0.260 37 K C -1.188 175.476 176.600 0.107 0.000 0.967 37 K CA -0.437 55.913 56.287 0.105 0.000 0.855 37 K CB 1.431 33.972 32.500 0.069 0.000 1.101 37 K HN 0.281 nan 8.250 nan 0.000 0.433 38 V N 6.513 126.517 119.914 0.152 0.000 2.370 38 V HA 0.431 4.549 4.120 -0.003 0.000 0.279 38 V C -0.101 176.075 176.094 0.136 0.000 1.029 38 V CA -0.728 61.682 62.300 0.183 0.000 0.870 38 V CB 0.742 32.782 31.823 0.362 0.000 0.984 38 V HN 0.655 nan 8.190 nan 0.000 0.451 39 L N 3.566 124.842 121.223 0.088 0.000 2.313 39 L HA 0.597 4.935 4.340 -0.003 0.000 0.268 39 L C 0.089 176.988 176.870 0.049 0.000 1.010 39 L CA -1.099 53.773 54.840 0.054 0.000 0.814 39 L CB 1.627 43.704 42.059 0.030 0.000 1.304 39 L HN 0.697 nan 8.230 nan 0.000 0.441 40 D N 0.266 120.683 120.400 0.029 0.000 2.362 40 D HA 0.161 4.799 4.640 -0.003 0.000 0.238 40 D C 0.904 177.213 176.300 0.014 0.000 1.212 40 D CA 0.417 54.429 54.000 0.020 0.000 0.902 40 D CB 0.773 41.577 40.800 0.006 0.000 1.180 40 D HN 0.777 nan 8.370 nan 0.000 0.445 41 G N 1.100 109.906 108.800 0.009 0.000 2.160 41 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.244 41 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.244 41 G C 0.212 175.111 174.900 -0.002 0.000 1.022 41 G CA 0.262 45.364 45.100 0.003 0.000 0.741 41 G HN 0.983 nan 8.290 nan 0.000 0.508 42 N N -1.811 116.889 118.700 -0.000 0.000 2.754 42 N HA -0.178 4.560 4.740 -0.003 0.000 0.248 42 N C 0.289 175.780 175.510 -0.032 0.000 1.093 42 N CA 1.129 54.165 53.050 -0.024 0.000 0.699 42 N CB -0.473 37.990 38.487 -0.039 0.000 1.016 42 N HN 0.803 nan 8.380 nan 0.000 0.552 43 R N 0.639 121.134 120.500 -0.007 0.000 2.387 43 R HA 0.573 4.911 4.340 -0.003 0.000 0.314 43 R C -0.380 175.925 176.300 0.007 0.000 0.958 43 R CA -0.580 55.515 56.100 -0.008 0.000 0.846 43 R CB 1.458 31.758 30.300 0.001 0.000 1.147 43 R HN 0.156 nan 8.270 nan 0.000 0.447 44 I N 3.465 124.030 120.570 -0.007 0.000 2.362 44 I HA 0.300 4.468 4.170 -0.003 0.000 0.289 44 I C -0.427 175.690 176.117 0.001 0.000 0.994 44 I CA -0.986 60.326 61.300 0.021 0.000 1.158 44 I CB 1.891 39.905 38.000 0.023 0.000 1.315 44 I HN 0.202 nan 8.210 nan 0.000 0.451 45 V N 7.173 127.097 119.914 0.016 0.000 2.459 45 V HA 0.463 4.581 4.120 -0.003 0.000 0.295 45 V C -0.092 175.999 176.094 -0.005 0.000 1.029 45 V CA -0.703 61.588 62.300 -0.015 0.000 0.874 45 V CB 2.049 33.863 31.823 -0.015 0.000 0.985 45 V HN 0.390 nan 8.190 nan 0.000 0.438 46 V N 6.690 126.578 119.914 -0.043 0.000 2.540 46 V HA 0.463 4.581 4.120 -0.003 0.000 0.302 46 V C -2.322 173.732 176.094 -0.067 0.000 1.035 46 V CA -1.938 60.347 62.300 -0.025 0.000 0.873 46 V CB 2.473 34.279 31.823 -0.028 0.000 0.992 46 V HN 0.750 nan 8.190 nan 0.000 0.428 47 P HA 0.220 nan 4.420 nan 0.000 0.276 47 P C -0.840 176.473 177.300 0.022 0.000 1.235 47 P CA -0.026 62.928 63.100 -0.243 0.000 0.772 47 P CB 1.417 32.613 31.700 -0.840 0.000 0.871 48 V N 3.739 123.710 119.914 0.095 0.000 2.384 48 V HA 0.449 4.567 4.120 -0.003 0.000 0.287 48 V C 1.266 177.575 176.094 0.358 0.000 1.020 48 V CA 0.278 62.725 62.300 0.246 0.000 0.850 48 V CB 1.088 33.066 31.823 0.260 0.000 0.987 48 V HN 0.813 nan 8.190 nan 0.000 0.436 49 G N 3.083 112.158 108.800 0.458 0.000 2.789 49 G HA2 0.330 4.288 3.960 -0.003 0.000 0.207 49 G HA3 0.330 4.288 3.960 -0.003 0.000 0.207 49 G C 0.945 175.969 174.900 0.207 0.000 1.153 49 G CA 0.796 46.155 45.100 0.432 0.000 0.847 49 G HN 0.833 nan 8.290 nan 0.000 0.615 50 G N -0.235 108.649 108.800 0.140 0.000 3.142 50 G HA2 0.321 4.279 3.960 -0.003 0.000 0.178 50 G HA3 0.321 4.279 3.960 -0.003 0.000 0.178 50 G C 0.862 175.772 174.900 0.017 0.000 1.941 50 G CA 0.347 45.517 45.100 0.117 0.000 0.902 50 G HN 0.369 nan 8.290 nan 0.000 0.517 51 M N 0.577 120.225 119.600 0.081 0.000 2.612 51 M HA -0.209 4.269 4.480 -0.003 0.000 0.194 51 M C 1.092 177.375 176.300 -0.028 0.000 0.530 51 M CA 0.425 55.780 55.300 0.093 0.000 0.548 51 M CB -1.572 31.151 32.600 0.205 0.000 2.013 51 M HN 0.572 nan 8.290 nan 0.000 0.711 52 H N -0.094 118.990 119.070 0.023 0.000 2.357 52 H HA -0.089 4.465 4.556 -0.004 0.000 0.301 52 H C 2.105 177.390 175.328 -0.071 0.000 1.082 52 H CA 2.085 58.102 56.048 -0.051 0.000 1.342 52 H CB 0.113 29.855 29.762 -0.033 0.000 1.389 52 H HN 0.383 nan 8.280 nan 0.000 0.511 53 K N 0.896 121.343 120.400 0.079 0.000 2.025 53 K HA -0.069 4.249 4.320 -0.003 0.000 0.207 53 K C 2.197 178.807 176.600 0.017 0.000 1.049 53 K CA 1.563 57.837 56.287 -0.021 0.000 0.933 53 K CB -0.574 31.820 32.500 -0.175 0.000 0.714 53 K HN 0.065 nan 8.250 nan 0.000 0.438 54 T N 0.922 115.561 114.554 0.140 0.000 2.665 54 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 54 T C 1.643 176.379 174.700 0.060 0.000 1.035 54 T CA 1.861 64.074 62.100 0.189 0.000 1.151 54 T CB -0.273 68.751 68.868 0.260 0.000 0.862 54 T HN 0.493 nan 8.240 nan 0.000 0.438 55 E N 0.654 120.737 120.200 -0.194 0.000 2.077 55 E HA -0.109 4.239 4.350 -0.003 0.000 0.193 55 E C 2.403 178.826 176.600 -0.294 0.000 0.989 55 E CA 0.961 56.956 56.400 -0.675 0.000 0.800 55 E CB -0.223 28.794 29.700 -1.139 0.000 0.746 55 E HN 0.483 nan 8.360 nan 0.000 0.452 56 A N 1.225 123.951 122.820 -0.157 0.000 1.902 56 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 56 A C 1.917 179.478 177.584 -0.039 0.000 1.181 56 A CA 1.681 53.669 52.037 -0.082 0.000 0.623 56 A CB -0.627 18.340 19.000 -0.056 0.000 0.818 56 A HN 0.271 nan 8.150 nan 0.000 0.443 57 N N 0.149 118.843 118.700 -0.011 0.000 2.120 57 N HA -0.115 4.623 4.740 -0.003 0.000 0.188 57 N C 1.641 177.179 175.510 0.047 0.000 1.024 57 N CA 1.561 54.627 53.050 0.026 0.000 0.852 57 N CB -0.664 37.860 38.487 0.061 0.000 1.003 57 N HN 0.246 nan 8.380 nan 0.000 0.424 58 V N 1.469 121.428 119.914 0.076 0.000 2.490 58 V HA -0.155 3.963 4.120 -0.003 0.000 0.250 58 V C 2.299 178.441 176.094 0.080 0.000 1.061 58 V CA 1.635 64.009 62.300 0.123 0.000 1.064 58 V CB -0.899 31.096 31.823 0.287 0.000 0.670 58 V HN 0.301 nan 8.190 nan 0.000 0.461 59 A N -0.260 122.580 122.820 0.032 0.000 2.019 59 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 59 A C 2.377 179.973 177.584 0.020 0.000 1.164 59 A CA 1.524 53.573 52.037 0.019 0.000 0.644 59 A CB -0.372 18.618 19.000 -0.016 0.000 0.805 59 A HN 0.530 nan 8.150 nan 0.000 0.449 60 R N -1.343 119.167 120.500 0.017 0.000 2.140 60 R HA 0.036 4.374 4.340 -0.003 0.000 0.213 60 R C -0.388 175.926 176.300 0.024 0.000 1.059 60 R CA 1.007 57.117 56.100 0.016 0.000 1.000 60 R CB 0.206 30.512 30.300 0.010 0.000 0.910 60 R HN 0.420 nan 8.270 nan 0.000 0.455 61 D N 0.178 120.599 120.400 0.034 0.000 2.478 61 D HA -0.016 4.622 4.640 -0.003 0.000 0.240 61 D C 0.158 176.488 176.300 0.050 0.000 1.364 61 D CA -0.237 53.784 54.000 0.036 0.000 0.987 61 D CB 1.130 41.950 40.800 0.032 0.000 1.328 61 D HN 0.181 nan 8.370 nan 0.000 0.584 62 E N 2.354 122.583 120.200 0.049 0.000 2.418 62 E HA -0.041 4.307 4.350 -0.003 0.000 0.197 62 E C -0.023 176.607 176.600 0.051 0.000 1.026 62 E CA 0.232 56.668 56.400 0.060 0.000 0.862 62 E CB 0.227 29.957 29.700 0.050 0.000 0.799 62 E HN 0.230 nan 8.360 nan 0.000 0.518 63 R N 1.493 122.017 120.500 0.039 0.000 2.389 63 R HA 0.265 4.603 4.340 -0.003 0.000 0.295 63 R C -0.096 176.225 176.300 0.035 0.000 1.075 63 R CA -0.121 55.997 56.100 0.030 0.000 1.005 63 R CB 1.488 31.802 30.300 0.023 0.000 0.987 63 R HN 0.116 nan 8.270 nan 0.000 0.452 64 V N 0.810 120.740 119.914 0.026 0.000 3.102 64 V HA 0.669 4.787 4.120 -0.003 0.000 0.312 64 V C -0.726 175.377 176.094 0.015 0.000 1.135 64 V CA -1.157 61.159 62.300 0.026 0.000 1.022 64 V CB 2.084 33.924 31.823 0.029 0.000 1.056 64 V HN 0.559 nan 8.190 nan 0.000 0.436 65 L N 2.879 124.111 121.223 0.014 0.000 2.362 65 L HA 0.731 5.069 4.340 -0.003 0.000 0.271 65 L C -0.473 176.403 176.870 0.010 0.000 1.002 65 L CA -0.516 54.331 54.840 0.012 0.000 0.818 65 L CB 2.034 44.100 42.059 0.012 0.000 1.298 65 L HN 0.846 nan 8.230 nan 0.000 0.420 66 M N 2.665 122.276 119.600 0.018 0.000 2.386 66 M HA 0.558 5.036 4.480 -0.003 0.000 0.293 66 M C -1.139 175.192 176.300 0.051 0.000 1.120 66 M CA -0.189 55.126 55.300 0.025 0.000 0.909 66 M CB 2.455 35.071 32.600 0.028 0.000 1.661 66 M HN 0.719 nan 8.290 nan 0.000 0.452 67 T N 3.204 117.784 114.554 0.044 0.000 2.908 67 T HA 0.871 5.219 4.350 -0.003 0.000 0.290 67 T C -0.676 174.064 174.700 0.068 0.000 1.034 67 T CA -0.798 61.344 62.100 0.070 0.000 1.010 67 T CB 1.850 70.742 68.868 0.039 0.000 1.068 67 T HN 0.939 nan 8.240 nan 0.000 0.481 68 L N -1.638 119.649 121.223 0.107 0.000 2.775 68 L HA 0.959 5.296 4.340 -0.003 0.000 0.263 68 L C -0.520 176.415 176.870 0.109 0.000 1.017 68 L CA -0.939 53.948 54.840 0.079 0.000 0.891 68 L CB 1.390 43.480 42.059 0.053 0.000 1.482 68 L HN 1.177 nan 8.230 nan 0.000 0.410 69 G N -0.286 108.553 108.800 0.066 0.000 2.489 69 G HA2 0.597 4.555 3.960 -0.003 0.000 0.305 69 G HA3 0.597 4.555 3.960 -0.003 0.000 0.305 69 G C -1.901 173.023 174.900 0.040 0.000 1.311 69 G CA 0.004 45.147 45.100 0.072 0.000 0.813 69 G HN 0.979 nan 8.290 nan 0.000 0.480 70 S N -1.335 114.386 115.700 0.036 0.000 2.563 70 S HA 0.413 4.881 4.470 -0.003 0.000 0.279 70 S C 0.741 175.352 174.600 0.019 0.000 1.155 70 S CA -0.483 57.732 58.200 0.025 0.000 0.928 70 S CB 1.581 64.794 63.200 0.021 0.000 1.107 70 S HN 0.588 nan 8.310 nan 0.000 0.462 71 R N 2.711 123.220 120.500 0.015 0.000 2.200 71 R HA 0.005 4.343 4.340 -0.003 0.000 0.234 71 R C 0.852 177.158 176.300 0.011 0.000 1.127 71 R CA 1.132 57.238 56.100 0.010 0.000 0.989 71 R CB -0.273 30.032 30.300 0.009 0.000 0.869 71 R HN 0.619 nan 8.270 nan 0.000 0.459 72 K N 0.113 120.521 120.400 0.014 0.000 2.374 72 K HA 0.169 4.486 4.320 -0.003 0.000 0.196 72 K C -0.174 176.438 176.600 0.020 0.000 1.023 72 K CA 0.042 56.338 56.287 0.014 0.000 1.103 72 K CB 0.998 33.504 32.500 0.011 0.000 0.848 72 K HN -0.147 nan 8.250 nan 0.000 0.528 73 V N 1.559 121.489 119.914 0.026 0.000 2.487 73 V HA 0.375 4.493 4.120 -0.003 0.000 0.298 73 V C -0.196 175.917 176.094 0.032 0.000 1.028 73 V CA -1.331 60.991 62.300 0.038 0.000 0.860 73 V CB 1.452 33.310 31.823 0.058 0.000 0.991 73 V HN 0.162 nan 8.190 nan 0.000 0.427 74 A N 3.756 126.595 122.820 0.031 0.000 2.488 74 A HA 0.643 4.961 4.320 -0.003 0.000 0.249 74 A C 0.861 178.454 177.584 0.015 0.000 1.083 74 A CA 0.618 52.667 52.037 0.020 0.000 0.768 74 A CB 0.191 19.203 19.000 0.020 0.000 1.017 74 A HN 1.109 nan 8.150 nan 0.000 0.496 75 G N 0.703 109.500 108.800 -0.005 0.000 2.510 75 G HA2 0.373 4.331 3.960 -0.003 0.000 0.280 75 G HA3 0.373 4.331 3.960 -0.003 0.000 0.280 75 G C 0.775 175.665 174.900 -0.018 0.000 1.386 75 G CA -0.571 44.513 45.100 -0.026 0.000 1.047 75 G HN 0.751 nan 8.290 nan 0.000 0.527 76 R N -0.904 119.578 120.500 -0.030 0.000 2.148 76 R HA 0.000 4.338 4.340 -0.003 0.000 0.223 76 R C 0.671 176.964 176.300 -0.013 0.000 1.088 76 R CA 1.268 57.356 56.100 -0.019 0.000 0.985 76 R CB 0.031 30.316 30.300 -0.025 0.000 0.880 76 R HN 0.482 nan 8.270 nan 0.000 0.451 77 N N -1.023 117.668 118.700 -0.015 0.000 2.240 77 N HA 0.197 4.935 4.740 -0.003 0.000 0.240 77 N C -0.577 174.928 175.510 -0.009 0.000 1.277 77 N CA -0.080 52.964 53.050 -0.011 0.000 0.873 77 N CB 2.178 40.657 38.487 -0.013 0.000 1.222 77 N HN 0.170 nan 8.380 nan 0.000 0.507 78 G N 0.490 109.286 108.800 -0.008 0.000 2.313 78 G HA2 0.168 4.126 3.960 -0.003 0.000 0.296 78 G HA3 0.168 4.126 3.960 -0.003 0.000 0.296 78 G C -3.246 171.652 174.900 -0.004 0.000 1.356 78 G CA -0.845 44.252 45.100 -0.005 0.000 0.833 78 G HN -0.189 nan 8.290 nan 0.000 0.552 79 P HA 0.500 nan 4.420 nan 0.000 0.276 79 P C 0.365 177.664 177.300 -0.002 0.000 1.230 79 P CA 1.219 64.320 63.100 0.002 0.000 0.776 79 P CB 1.223 32.925 31.700 0.003 0.000 0.888 80 G N 0.173 108.973 108.800 0.001 0.000 3.069 80 G HA2 0.180 4.138 3.960 -0.003 0.000 0.686 80 G HA3 0.180 4.138 3.960 -0.003 0.000 0.686 80 G C -0.928 173.963 174.900 -0.014 0.000 1.161 80 G CA -0.338 44.761 45.100 -0.002 0.000 0.804 80 G HN 0.775 nan 8.290 nan 0.000 0.608 81 T N -0.080 114.466 114.554 -0.013 0.000 2.762 81 T HA 1.030 5.378 4.350 -0.003 0.000 0.301 81 T C 0.326 175.001 174.700 -0.042 0.000 1.299 81 T CA 0.754 62.823 62.100 -0.051 0.000 1.005 81 T CB 1.534 70.365 68.868 -0.061 0.000 1.377 81 T HN 2.499 nan 8.240 nan 0.000 0.504 82 G N 0.298 109.017 108.800 -0.136 0.000 2.550 82 G HA2 0.634 4.592 3.960 -0.003 0.000 0.293 82 G HA3 0.634 4.592 3.960 -0.003 0.000 0.293 82 G C -2.348 172.366 174.900 -0.310 0.000 1.402 82 G CA -0.587 44.483 45.100 -0.050 0.000 0.784 82 G HN 0.557 nan 8.290 nan 0.000 0.482 83 F N -0.801 119.177 119.950 0.046 0.000 2.576 83 F HA 0.658 5.183 4.527 -0.004 0.000 0.313 83 F C -0.375 175.448 175.800 0.039 0.000 1.078 83 F CA -0.806 57.230 58.000 0.060 0.000 0.921 83 F CB 2.541 41.621 39.000 0.134 0.000 1.232 83 F HN 0.417 nan 8.300 nan 0.000 0.459 84 L N 4.903 126.231 121.223 0.176 0.000 2.280 84 L HA 0.620 4.958 4.340 -0.003 0.000 0.287 84 L C -1.234 175.708 176.870 0.120 0.000 1.023 84 L CA -0.357 54.551 54.840 0.114 0.000 0.819 84 L CB 0.355 42.444 42.059 0.050 0.000 1.212 84 L HN 0.297 nan 8.230 nan 0.000 0.420 85 I N 5.368 125.987 120.570 0.083 0.000 2.377 85 I HA 0.470 4.638 4.170 -0.003 0.000 0.293 85 I C 0.125 176.246 176.117 0.006 0.000 0.987 85 I CA -0.426 60.886 61.300 0.020 0.000 1.185 85 I CB 1.429 39.420 38.000 -0.016 0.000 1.341 85 I HN 0.624 nan 8.210 nan 0.000 0.455 86 R N 3.382 123.878 120.500 -0.008 0.000 2.514 86 R HA 0.821 5.159 4.340 -0.003 0.000 0.301 86 R C 0.026 176.314 176.300 -0.019 0.000 0.962 86 R CA -0.667 55.429 56.100 -0.006 0.000 0.882 86 R CB 2.492 32.792 30.300 -0.000 0.000 1.143 86 R HN 0.922 nan 8.270 nan 0.000 0.452 87 G N 0.093 108.885 108.800 -0.013 0.000 2.554 87 G HA2 0.330 4.288 3.960 -0.003 0.000 0.306 87 G HA3 0.330 4.288 3.960 -0.003 0.000 0.306 87 G C -1.432 173.464 174.900 -0.006 0.000 1.320 87 G CA -0.687 44.402 45.100 -0.018 0.000 0.800 87 G HN 0.511 nan 8.290 nan 0.000 0.481 88 S N -1.056 114.640 115.700 -0.007 0.000 2.501 88 S HA 0.851 5.319 4.470 -0.003 0.000 0.301 88 S C -0.037 174.563 174.600 -0.001 0.000 1.096 88 S CA 0.064 58.267 58.200 0.005 0.000 1.063 88 S CB 1.785 64.990 63.200 0.009 0.000 1.042 88 S HN 1.915 nan 8.310 nan 0.000 0.494 89 A N 1.601 124.431 122.820 0.016 0.000 2.340 89 A HA 0.973 5.291 4.320 -0.003 0.000 0.331 89 A C -0.112 177.494 177.584 0.036 0.000 1.140 89 A CA -0.680 51.356 52.037 -0.003 0.000 0.801 89 A CB 1.177 20.186 19.000 0.015 0.000 1.234 89 A HN 1.756 nan 8.150 nan 0.000 0.469 90 A N 0.525 123.335 122.820 -0.018 0.000 2.539 90 A HA 0.793 5.111 4.320 -0.003 0.000 0.296 90 A C -1.627 175.940 177.584 -0.028 0.000 1.073 90 A CA -0.432 51.646 52.037 0.069 0.000 0.700 90 A CB 0.909 19.938 19.000 0.048 0.000 1.296 90 A HN 0.736 nan 8.150 nan 0.000 0.405 91 F N 1.755 121.721 119.950 0.027 0.000 2.402 91 F HA 0.547 5.072 4.527 -0.004 0.000 0.355 91 F C 0.724 176.545 175.800 0.036 0.000 1.123 91 F CA -0.296 57.724 58.000 0.034 0.000 1.021 91 F CB 1.679 40.690 39.000 0.020 0.000 1.160 91 F HN 0.415 nan 8.300 nan 0.000 0.451 92 R N 1.067 121.665 120.500 0.164 0.000 2.532 92 R HA 0.498 4.836 4.340 -0.003 0.000 0.295 92 R C 0.464 176.843 176.300 0.132 0.000 0.968 92 R CA -0.165 56.016 56.100 0.135 0.000 0.916 92 R CB 1.586 31.964 30.300 0.129 0.000 1.124 92 R HN 0.724 nan 8.270 nan 0.000 0.463 93 T N -3.147 111.386 114.554 -0.034 0.000 3.144 93 T HA 0.147 4.495 4.350 -0.003 0.000 0.290 93 T C -0.152 174.245 174.700 -0.505 0.000 0.966 93 T CA -0.431 61.451 62.100 -0.363 0.000 0.907 93 T CB 0.029 68.754 68.868 -0.239 0.000 1.152 93 T HN 0.621 nan 8.240 nan 0.000 0.532 94 D N -0.484 119.813 120.400 -0.172 0.000 2.665 94 D HA 0.576 5.214 4.640 -0.003 0.000 0.287 94 D C 0.318 176.671 176.300 0.089 0.000 1.266 94 D CA 0.047 54.009 54.000 -0.063 0.000 0.830 94 D CB 0.901 41.656 40.800 -0.075 0.000 1.356 94 D HN 0.586 nan 8.370 nan 0.000 0.437 95 G N -0.606 108.257 108.800 0.105 0.000 2.728 95 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.294 95 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.294 95 G C -2.147 172.820 174.900 0.112 0.000 1.342 95 G CA -0.241 44.913 45.100 0.090 0.000 0.866 95 G HN 0.569 nan 8.290 nan 0.000 0.534 96 P HA 0.028 nan 4.420 nan 0.000 0.217 96 P C 1.559 178.883 177.300 0.040 0.000 1.150 96 P CA 1.839 64.966 63.100 0.044 0.000 0.832 96 P CB 0.011 31.727 31.700 0.026 0.000 0.787 97 E N -1.800 118.434 120.200 0.057 0.000 2.106 97 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 97 E C 1.745 178.378 176.600 0.055 0.000 0.984 97 E CA 0.678 57.104 56.400 0.043 0.000 0.806 97 E CB -0.556 29.170 29.700 0.043 0.000 0.750 97 E HN 0.218 nan 8.360 nan 0.000 0.458 98 F N 2.289 122.232 119.950 -0.012 0.000 2.146 98 F HA -0.127 4.398 4.527 -0.002 0.000 0.298 98 F C 2.072 177.860 175.800 -0.020 0.000 1.096 98 F CA 1.156 59.148 58.000 -0.014 0.000 1.275 98 F CB 0.164 39.160 39.000 -0.005 0.000 1.008 98 F HN -0.159 nan 8.300 nan 0.000 0.480 99 E N 0.706 120.878 120.200 -0.046 0.000 2.209 99 E HA -0.198 4.150 4.350 -0.003 0.000 0.196 99 E C 2.353 178.840 176.600 -0.189 0.000 0.993 99 E CA 1.033 57.357 56.400 -0.127 0.000 0.819 99 E CB -0.882 28.815 29.700 -0.005 0.000 0.745 99 E HN 0.494 nan 8.360 nan 0.000 0.477 100 A N 1.066 123.802 122.820 -0.140 0.000 2.076 100 A HA -0.160 4.157 4.320 -0.003 0.000 0.220 100 A C 1.899 179.396 177.584 -0.144 0.000 1.160 100 A CA 1.552 53.522 52.037 -0.111 0.000 0.653 100 A CB -0.383 18.583 19.000 -0.057 0.000 0.801 100 A HN 0.311 nan 8.150 nan 0.000 0.455 101 I N -5.147 115.274 120.570 -0.248 0.000 4.147 101 I HA 0.538 4.706 4.170 -0.003 0.000 0.329 101 I C 1.477 177.391 176.117 -0.339 0.000 1.424 101 I CA -0.074 61.114 61.300 -0.186 0.000 1.127 101 I CB -0.318 37.607 38.000 -0.125 0.000 1.128 101 I HN -0.008 nan 8.210 nan 0.000 0.417 102 A N 2.275 124.779 122.820 -0.526 0.000 2.172 102 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 102 A C 2.385 179.768 177.584 -0.335 0.000 1.154 102 A CA 1.337 53.040 52.037 -0.557 0.000 0.701 102 A CB -0.720 17.979 19.000 -0.503 0.000 0.789 102 A HN 0.641 nan 8.150 nan 0.000 0.465 103 R N -1.437 118.855 120.500 -0.347 0.000 2.159 103 R HA -0.075 4.263 4.340 -0.003 0.000 0.237 103 R C -0.400 175.603 176.300 -0.494 0.000 1.131 103 R CA 0.745 56.609 56.100 -0.393 0.000 0.982 103 R CB -0.692 29.328 30.300 -0.466 0.000 0.868 103 R HN 0.331 nan 8.270 nan 0.000 0.453 104 F N 2.617 122.269 119.950 -0.496 0.000 2.462 104 F HA 0.168 4.694 4.527 -0.002 0.000 0.360 104 F C 1.060 176.440 175.800 -0.700 0.000 1.134 104 F CA -0.252 57.281 58.000 -0.778 0.000 1.148 104 F CB 1.048 39.245 39.000 -1.339 0.000 1.147 104 F HN -0.200 nan 8.300 nan 0.000 0.550 105 K N 4.069 124.316 120.400 -0.255 0.000 2.439 105 K HA -0.107 4.211 4.320 -0.003 0.000 0.197 105 K C 1.699 178.326 176.600 0.045 0.000 1.041 105 K CA 0.525 56.770 56.287 -0.069 0.000 0.970 105 K CB -0.177 32.335 32.500 0.021 0.000 0.773 105 K HN 0.790 nan 8.250 nan 0.000 0.479 106 W N 0.541 121.924 121.300 0.139 0.000 3.256 106 W HA 0.367 5.023 4.660 -0.006 0.000 0.269 106 W C 0.171 176.769 176.519 0.132 0.000 1.310 106 W CA -0.622 56.799 57.345 0.126 0.000 1.673 106 W CB -0.519 29.014 29.460 0.122 0.000 1.115 106 W HN -0.213 nan 8.180 nan 0.000 0.686 107 A N 3.034 125.771 122.820 -0.137 0.000 2.440 107 A HA 0.226 4.544 4.320 -0.003 0.000 0.251 107 A C 1.378 179.094 177.584 0.219 0.000 1.089 107 A CA -0.257 51.751 52.037 -0.049 0.000 0.779 107 A CB 0.265 19.074 19.000 -0.318 0.000 1.022 107 A HN 0.449 nan 8.150 nan 0.000 0.492 108 R N 1.527 122.183 120.500 0.261 0.000 2.308 108 R HA 0.565 4.903 4.340 -0.003 0.000 0.202 108 R C 0.295 176.739 176.300 0.241 0.000 0.898 108 R CA 0.765 56.999 56.100 0.223 0.000 1.046 108 R CB 0.181 30.577 30.300 0.161 0.000 1.026 108 R HN 0.971 nan 8.270 nan 0.000 0.512 109 A N 0.477 123.527 122.820 0.382 0.000 2.566 109 A HA 0.709 5.027 4.320 -0.003 0.000 0.290 109 A C -1.819 175.988 177.584 0.371 0.000 1.071 109 A CA -0.502 51.779 52.037 0.407 0.000 0.658 109 A CB 1.050 20.247 19.000 0.328 0.000 1.285 109 A HN 0.257 nan 8.150 nan 0.000 0.427 110 A N 0.238 123.252 122.820 0.322 0.000 2.303 110 A HA 0.649 4.967 4.320 -0.003 0.000 0.320 110 A C -0.819 176.699 177.584 -0.110 0.000 1.192 110 A CA -0.456 51.625 52.037 0.074 0.000 0.821 110 A CB 0.717 19.763 19.000 0.076 0.000 1.188 110 A HN 1.951 nan 8.150 nan 0.000 0.492 111 L N 4.176 125.230 121.223 -0.282 0.000 2.278 111 L HA 0.575 4.913 4.340 -0.003 0.000 0.287 111 L C -0.820 175.866 176.870 -0.306 0.000 1.072 111 L CA 0.117 54.596 54.840 -0.601 0.000 0.819 111 L CB 0.933 42.616 42.059 -0.628 0.000 1.176 111 L HN 0.352 nan 8.230 nan 0.000 0.435 112 V N 7.362 127.118 119.914 -0.262 0.000 2.347 112 V HA 0.426 4.544 4.120 -0.003 0.000 0.280 112 V C 0.227 176.255 176.094 -0.110 0.000 1.021 112 V CA -0.380 61.844 62.300 -0.127 0.000 0.847 112 V CB 1.187 32.969 31.823 -0.068 0.000 0.990 112 V HN 0.625 nan 8.190 nan 0.000 0.444 113 I N 3.978 124.500 120.570 -0.080 0.000 2.330 113 I HA 0.320 4.488 4.170 -0.003 0.000 0.289 113 I C 0.285 176.375 176.117 -0.046 0.000 1.001 113 I CA -0.057 61.206 61.300 -0.060 0.000 1.193 113 I CB 1.787 39.754 38.000 -0.055 0.000 1.345 113 I HN 0.497 nan 8.210 nan 0.000 0.461 114 T N 6.025 120.557 114.554 -0.037 0.000 2.727 114 T HA 0.272 4.620 4.350 -0.003 0.000 0.298 114 T C 0.138 174.813 174.700 -0.041 0.000 0.942 114 T CA -0.395 61.685 62.100 -0.033 0.000 0.997 114 T CB 0.899 69.755 68.868 -0.020 0.000 0.917 114 T HN 0.156 nan 8.240 nan 0.000 0.487 115 V N 5.064 124.941 119.914 -0.062 0.000 2.508 115 V HA 0.077 4.195 4.120 -0.003 0.000 0.281 115 V C 1.225 177.284 176.094 -0.058 0.000 1.041 115 V CA 0.050 62.303 62.300 -0.080 0.000 1.016 115 V CB 1.195 32.933 31.823 -0.142 0.000 0.984 115 V HN 0.799 nan 8.190 nan 0.000 0.478 116 V N 3.309 123.197 119.914 -0.044 0.000 2.949 116 V HA 0.128 4.246 4.120 -0.003 0.000 0.245 116 V C 0.763 176.840 176.094 -0.028 0.000 1.086 116 V CA 1.201 63.483 62.300 -0.029 0.000 1.097 116 V CB 0.647 32.461 31.823 -0.016 0.000 0.762 116 V HN 0.962 nan 8.190 nan 0.000 0.470 117 S N -0.629 115.051 115.700 -0.033 0.000 2.550 117 S HA 0.851 5.319 4.470 -0.003 0.000 0.270 117 S C -0.915 173.667 174.600 -0.030 0.000 1.145 117 S CA -0.124 58.062 58.200 -0.023 0.000 0.852 117 S CB 2.377 65.575 63.200 -0.004 0.000 1.119 117 S HN 0.637 nan 8.310 nan 0.000 0.465 118 A N 0.974 123.789 122.820 -0.009 0.000 2.381 118 A HA 0.795 5.113 4.320 -0.003 0.000 0.299 118 A C -0.820 176.852 177.584 0.146 0.000 1.049 118 A CA -0.490 51.571 52.037 0.040 0.000 0.715 118 A CB 1.410 20.355 19.000 -0.092 0.000 1.222 118 A HN 0.888 nan 8.150 nan 0.000 0.428 119 E N 2.302 122.620 120.200 0.196 0.000 2.191 119 E HA 0.284 4.631 4.350 -0.003 0.000 0.263 119 E C -0.737 175.866 176.600 0.005 0.000 0.881 119 E CA -0.436 56.026 56.400 0.104 0.000 0.757 119 E CB 1.162 30.884 29.700 0.038 0.000 1.147 119 E HN 0.725 nan 8.360 nan 0.000 0.414 120 Q N 3.130 122.816 119.800 -0.189 0.000 2.307 120 Q HA 0.084 4.422 4.340 -0.003 0.000 0.261 120 Q C 0.209 176.005 176.000 -0.340 0.000 1.051 120 Q CA 0.191 55.581 55.803 -0.688 0.000 0.911 120 Q CB 0.556 28.922 28.738 -0.619 0.000 1.227 120 Q HN 0.661 nan 8.270 nan 0.000 0.418 121 T N 1.795 116.165 114.554 -0.307 0.000 3.163 121 T HA 0.313 4.660 4.350 -0.003 0.000 0.252 121 T C 0.014 174.635 174.700 -0.131 0.000 1.056 121 T CA -0.309 61.698 62.100 -0.154 0.000 0.947 121 T CB 0.214 69.024 68.868 -0.097 0.000 1.016 121 T HN 0.382 nan 8.240 nan 0.000 0.554 122 L N 0.000 121.123 121.223 -0.167 0.000 2.949 122 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 122 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 122 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502