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 2azu_1_D DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSLPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 2 Q N -0.368 119.378 119.800 -0.090 0.000 2.347 2 Q HA 0.546 4.887 4.340 0.001 0.000 0.265 2 Q C -0.621 175.298 176.000 -0.135 0.000 1.024 2 Q CA 0.489 56.250 55.803 -0.070 0.000 0.731 2 Q CB 0.771 29.472 28.738 -0.061 0.000 1.245 2 Q HN 1.403 nan 8.270 nan 0.000 0.472 3 c N 1.188 119.729 118.600 -0.098 0.000 4.356 3 c HA -0.087 4.483 4.570 0.001 0.000 0.296 3 c C 0.426 174.088 174.090 -0.713 0.000 1.424 3 c CA 1.025 57.247 56.329 -0.178 0.000 2.000 3 c CB -2.607 39.836 42.510 -0.112 0.000 1.262 3 c HN 0.678 nan 8.230 nan 0.000 0.789 4 S N -1.845 113.320 115.700 -0.893 0.000 2.552 4 S HA 0.766 5.237 4.470 0.001 0.000 0.272 4 S C -1.249 172.935 174.600 -0.694 0.000 1.150 4 S CA 0.140 57.778 58.200 -0.937 0.000 0.849 4 S CB 1.978 64.885 63.200 -0.488 0.000 1.113 4 S HN 1.246 nan 8.310 nan 0.000 0.458 5 V N 2.445 122.008 119.914 -0.586 0.000 2.969 5 V HA 0.576 4.696 4.120 0.001 0.000 0.304 5 V C -2.053 173.868 176.094 -0.289 0.000 1.192 5 V CA -0.667 61.448 62.300 -0.307 0.000 0.962 5 V CB 2.368 34.100 31.823 -0.152 0.000 1.045 5 V HN 0.997 nan 8.190 nan 0.000 0.428 6 D N 5.242 125.524 120.400 -0.196 0.000 2.256 6 D HA 0.654 5.294 4.640 0.001 0.000 0.240 6 D C -0.531 175.691 176.300 -0.131 0.000 1.062 6 D CA 0.078 53.981 54.000 -0.162 0.000 0.832 6 D CB 2.179 42.913 40.800 -0.111 0.000 1.135 6 D HN 0.628 nan 8.370 nan 0.000 0.484 7 I N 0.862 121.350 120.570 -0.136 0.000 2.828 7 I HA 0.354 4.525 4.170 0.001 0.000 0.302 7 I C -1.518 174.621 176.117 0.036 0.000 1.101 7 I CA -0.538 60.720 61.300 -0.071 0.000 1.031 7 I CB 1.643 39.510 38.000 -0.223 0.000 1.231 7 I HN 0.253 nan 8.210 nan 0.000 0.427 8 Q N 4.261 124.140 119.800 0.132 0.000 2.394 8 Q HA 0.614 4.955 4.340 0.001 0.000 0.273 8 Q C -0.828 175.318 176.000 0.245 0.000 1.089 8 Q CA -1.020 54.877 55.803 0.156 0.000 0.812 8 Q CB 2.442 31.235 28.738 0.093 0.000 1.353 8 Q HN 0.826 nan 8.270 nan 0.000 0.438 9 G N 1.514 110.404 108.800 0.149 0.000 2.530 9 G HA2 0.483 4.443 3.960 0.001 0.000 0.316 9 G HA3 0.483 4.443 3.960 0.001 0.000 0.316 9 G C -0.735 174.109 174.900 -0.093 0.000 1.298 9 G CA -0.425 44.603 45.100 -0.121 0.000 0.948 9 G HN 0.633 nan 8.290 nan 0.000 0.486 10 N N 0.033 118.644 118.700 -0.149 0.000 2.813 10 N HA 0.315 5.056 4.740 0.001 0.000 0.320 10 N C -0.036 175.506 175.510 0.054 0.000 1.315 10 N CA -0.963 52.080 53.050 -0.012 0.000 0.871 10 N CB 0.990 39.464 38.487 -0.021 0.000 1.241 10 N HN 0.175 nan 8.380 nan 0.000 0.602 11 D N -0.955 119.465 120.400 0.033 0.000 2.349 11 D HA -0.007 4.634 4.640 0.001 0.000 0.224 11 D C 0.161 176.440 176.300 -0.034 0.000 1.029 11 D CA 0.581 54.590 54.000 0.016 0.000 0.879 11 D CB 0.119 40.917 40.800 -0.005 0.000 0.906 11 D HN 0.471 nan 8.370 nan 0.000 0.528 12 Q N -0.243 119.523 119.800 -0.056 0.000 2.188 12 Q HA 0.218 4.559 4.340 0.001 0.000 0.212 12 Q C 0.333 176.249 176.000 -0.140 0.000 0.846 12 Q CA -0.270 55.484 55.803 -0.081 0.000 0.989 12 Q CB 0.535 29.239 28.738 -0.056 0.000 1.114 12 Q HN 0.285 nan 8.270 nan 0.000 0.488 13 M N 0.693 120.172 119.600 -0.201 0.000 2.297 13 M HA -0.268 4.213 4.480 0.001 0.000 0.200 13 M C -0.797 175.309 176.300 -0.323 0.000 0.414 13 M CA 1.013 56.104 55.300 -0.348 0.000 0.449 13 M CB -1.625 30.721 32.600 -0.424 0.000 1.436 13 M HN 0.170 nan 8.290 nan 0.000 0.912 14 Q N -0.616 119.000 119.800 -0.306 0.000 2.397 14 Q HA 0.752 5.093 4.340 0.001 0.000 0.275 14 Q C -0.853 175.012 176.000 -0.224 0.000 1.090 14 Q CA -0.820 54.860 55.803 -0.205 0.000 0.809 14 Q CB 2.079 30.773 28.738 -0.072 0.000 1.362 14 Q HN 0.201 nan 8.270 nan 0.000 0.431 15 F N 1.539 121.501 119.950 0.020 0.000 2.378 15 F HA 0.192 4.719 4.527 0.001 0.000 0.325 15 F C 1.419 177.271 175.800 0.088 0.000 1.097 15 F CA -0.776 57.277 58.000 0.088 0.000 1.079 15 F CB 0.732 39.886 39.000 0.257 0.000 1.240 15 F HN 0.591 nan 8.300 nan 0.000 0.519 16 N N -0.473 118.416 118.700 0.317 0.000 2.322 16 N HA -0.001 4.740 4.740 0.001 0.000 0.194 16 N C -0.230 175.388 175.510 0.179 0.000 1.126 16 N CA 0.278 53.439 53.050 0.185 0.000 0.845 16 N CB 0.358 38.919 38.487 0.124 0.000 0.976 16 N HN 0.519 nan 8.380 nan 0.000 0.475 17 T N -0.747 113.957 114.554 0.250 0.000 2.982 17 T HA 0.365 4.716 4.350 0.001 0.000 0.321 17 T C -0.658 174.256 174.700 0.357 0.000 1.229 17 T CA -0.722 61.517 62.100 0.231 0.000 1.044 17 T CB 0.766 69.733 68.868 0.165 0.000 1.184 17 T HN 0.159 nan 8.240 nan 0.000 0.477 18 N N 1.570 120.436 118.700 0.276 0.000 2.254 18 N HA 0.498 5.238 4.740 0.001 0.000 0.190 18 N C -0.158 175.514 175.510 0.269 0.000 1.107 18 N CA -0.339 52.850 53.050 0.231 0.000 0.869 18 N CB 0.973 39.530 38.487 0.116 0.000 0.983 18 N HN 0.654 nan 8.380 nan 0.000 0.487 19 A N 0.971 123.994 122.820 0.339 0.000 2.488 19 A HA 0.603 4.924 4.320 0.001 0.000 0.295 19 A C -1.376 176.375 177.584 0.278 0.000 1.045 19 A CA -0.505 51.717 52.037 0.309 0.000 0.703 19 A CB 1.083 20.187 19.000 0.173 0.000 1.271 19 A HN 0.043 nan 8.150 nan 0.000 0.400 20 I N 1.958 122.706 120.570 0.297 0.000 2.569 20 I HA 0.559 4.730 4.170 0.001 0.000 0.296 20 I C 0.072 176.255 176.117 0.110 0.000 1.028 20 I CA -0.585 60.812 61.300 0.162 0.000 1.082 20 I CB 2.721 40.776 38.000 0.093 0.000 1.264 20 I HN 0.735 nan 8.210 nan 0.000 0.429 21 T N 2.577 117.172 114.554 0.068 0.000 2.807 21 T HA 0.668 5.019 4.350 0.001 0.000 0.279 21 T C -0.562 174.102 174.700 -0.061 0.000 0.993 21 T CA -0.756 61.358 62.100 0.024 0.000 0.970 21 T CB 1.793 70.692 68.868 0.052 0.000 0.950 21 T HN 0.177 nan 8.240 nan 0.000 0.441 22 V N 2.727 122.542 119.914 -0.166 0.000 2.398 22 V HA 0.341 4.461 4.120 0.001 0.000 0.286 22 V C 0.066 176.111 176.094 -0.081 0.000 1.026 22 V CA -0.780 61.332 62.300 -0.313 0.000 0.868 22 V CB 1.502 33.005 31.823 -0.533 0.000 0.982 22 V HN 0.990 nan 8.190 nan 0.000 0.443 23 D N 3.582 123.993 120.400 0.019 0.000 2.401 23 D HA 0.040 4.680 4.640 0.001 0.000 0.254 23 D C 1.100 177.410 176.300 0.016 0.000 1.192 23 D CA 0.249 54.270 54.000 0.036 0.000 0.885 23 D CB 1.080 41.919 40.800 0.064 0.000 1.147 23 D HN 0.579 nan 8.370 nan 0.000 0.478 24 K N 1.727 122.135 120.400 0.012 0.000 2.152 24 K HA -0.161 4.160 4.320 0.001 0.000 0.206 24 K C 1.393 178.001 176.600 0.012 0.000 1.048 24 K CA 1.375 57.669 56.287 0.011 0.000 0.933 24 K CB 0.052 32.562 32.500 0.016 0.000 0.721 24 K HN 0.439 nan 8.250 nan 0.000 0.447 25 S N -0.550 115.158 115.700 0.014 0.000 2.650 25 S HA 0.051 4.521 4.470 0.001 0.000 0.219 25 S C 0.472 175.077 174.600 0.008 0.000 0.960 25 S CA -0.457 57.749 58.200 0.010 0.000 0.925 25 S CB -0.644 62.561 63.200 0.009 0.000 0.775 25 S HN 0.178 nan 8.310 nan 0.000 0.525 26 c N 2.672 121.281 118.600 0.015 0.000 2.415 26 c HA 0.398 4.969 4.570 0.001 0.000 0.369 26 c C 1.796 175.884 174.090 -0.005 0.000 1.279 26 c CA -0.734 55.602 56.329 0.012 0.000 1.886 26 c CB 0.654 43.200 42.510 0.060 0.000 2.468 26 c HN 0.642 nan 8.230 nan 0.000 0.553 27 K N 1.784 122.173 120.400 -0.018 0.000 2.103 27 K HA -0.031 4.290 4.320 0.001 0.000 0.204 27 K C 0.482 177.058 176.600 -0.040 0.000 1.052 27 K CA 1.372 57.646 56.287 -0.021 0.000 0.945 27 K CB 0.213 32.700 32.500 -0.023 0.000 0.722 27 K HN 0.766 nan 8.250 nan 0.000 0.443 28 Q N -1.233 118.526 119.800 -0.069 0.000 2.495 28 Q HA 0.379 4.720 4.340 0.001 0.000 0.287 28 Q C -1.761 174.142 176.000 -0.163 0.000 1.078 28 Q CA -0.885 54.838 55.803 -0.133 0.000 0.793 28 Q CB 2.225 30.889 28.738 -0.124 0.000 1.459 28 Q HN 0.050 nan 8.270 nan 0.000 0.422 29 F N 0.019 119.614 119.950 -0.591 0.000 2.578 29 F HA 0.528 5.056 4.527 0.001 0.000 0.311 29 F C -1.155 174.266 175.800 -0.632 0.000 1.094 29 F CA -0.225 57.401 58.000 -0.625 0.000 0.923 29 F CB 2.221 40.757 39.000 -0.773 0.000 1.230 29 F HN 0.368 nan 8.300 nan 0.000 0.450 30 T N 4.734 118.852 114.554 -0.727 0.000 2.829 30 T HA 0.642 4.993 4.350 0.001 0.000 0.280 30 T C -1.181 173.164 174.700 -0.592 0.000 0.999 30 T CA -0.628 61.173 62.100 -0.497 0.000 0.983 30 T CB 1.797 70.427 68.868 -0.396 0.000 0.968 30 T HN 0.344 nan 8.240 nan 0.000 0.446 31 V N 4.124 123.797 119.914 -0.402 0.000 2.448 31 V HA 0.461 4.581 4.120 0.001 0.000 0.295 31 V C -0.518 175.339 176.094 -0.395 0.000 1.025 31 V CA -1.007 60.977 62.300 -0.526 0.000 0.859 31 V CB 1.632 32.887 31.823 -0.947 0.000 0.988 31 V HN 0.802 nan 8.190 nan 0.000 0.431 32 N N 4.469 122.964 118.700 -0.341 0.000 2.443 32 N HA 0.466 5.207 4.740 0.001 0.000 0.269 32 N C -1.078 174.323 175.510 -0.181 0.000 0.985 32 N CA -0.432 52.488 53.050 -0.215 0.000 0.921 32 N CB 2.625 41.006 38.487 -0.176 0.000 1.195 32 N HN 0.515 nan 8.380 nan 0.000 0.492 33 L N 2.261 123.418 121.223 -0.111 0.000 2.282 33 L HA 0.505 4.845 4.340 0.001 0.000 0.288 33 L C -0.199 176.688 176.870 0.028 0.000 1.033 33 L CA -0.227 54.599 54.840 -0.023 0.000 0.807 33 L CB 1.037 43.134 42.059 0.063 0.000 1.209 33 L HN 0.520 nan 8.230 nan 0.000 0.423 34 S N 4.527 120.256 115.700 0.048 0.000 2.542 34 S HA 0.775 5.246 4.470 0.001 0.000 0.293 34 S C -0.971 173.685 174.600 0.092 0.000 1.089 34 S CA -0.834 57.399 58.200 0.056 0.000 0.961 34 S CB 1.801 65.016 63.200 0.026 0.000 1.062 34 S HN 0.411 nan 8.310 nan 0.000 0.483 35 L N 3.057 124.337 121.223 0.094 0.000 2.337 35 L HA 0.478 4.819 4.340 0.001 0.000 0.269 35 L C -1.697 175.215 176.870 0.070 0.000 1.018 35 L CA -1.726 53.180 54.840 0.111 0.000 0.876 35 L CB 1.481 43.625 42.059 0.142 0.000 1.236 35 L HN 0.557 nan 8.230 nan 0.000 0.436 36 P HA 0.074 nan 4.420 nan 0.000 0.249 36 P C 0.769 178.089 177.300 0.032 0.000 1.229 36 P CA 0.188 63.311 63.100 0.037 0.000 0.788 36 P CB 0.663 32.382 31.700 0.031 0.000 1.072 37 G N 1.124 109.948 108.800 0.040 0.000 2.485 37 G HA2 0.053 4.014 3.960 0.001 0.000 0.260 37 G HA3 0.053 4.014 3.960 0.001 0.000 0.260 37 G C 0.389 175.299 174.900 0.018 0.000 1.459 37 G CA -0.195 44.922 45.100 0.028 0.000 1.060 37 G HN 0.127 nan 8.290 nan 0.000 0.546 38 N N -2.081 116.624 118.700 0.008 0.000 2.129 38 N HA 0.197 4.938 4.740 0.001 0.000 0.222 38 N C 0.061 175.567 175.510 -0.007 0.000 1.303 38 N CA -0.269 52.783 53.050 0.002 0.000 0.897 38 N CB 0.663 39.151 38.487 0.002 0.000 1.093 38 N HN 0.175 nan 8.380 nan 0.000 0.501 39 L N 2.874 124.087 121.223 -0.018 0.000 2.371 39 L HA 0.370 4.710 4.340 0.001 0.000 0.272 39 L C -1.874 174.971 176.870 -0.042 0.000 1.124 39 L CA -1.699 53.121 54.840 -0.034 0.000 0.816 39 L CB 0.480 42.505 42.059 -0.056 0.000 1.129 39 L HN -0.062 nan 8.230 nan 0.000 0.448 40 P HA -0.008 nan 4.420 nan 0.000 0.270 40 P C -0.062 177.212 177.300 -0.043 0.000 1.223 40 P CA -0.371 62.717 63.100 -0.019 0.000 0.785 40 P CB 0.926 32.627 31.700 0.003 0.000 0.923 41 K N 1.675 122.068 120.400 -0.012 0.000 2.097 41 K HA -0.178 4.142 4.320 0.001 0.000 0.206 41 K C 1.731 178.378 176.600 0.079 0.000 1.049 41 K CA 1.711 58.000 56.287 0.004 0.000 0.933 41 K CB -0.277 32.253 32.500 0.049 0.000 0.717 41 K HN 0.482 nan 8.250 nan 0.000 0.442 42 N N 0.130 118.896 118.700 0.110 0.000 2.453 42 N HA -0.113 4.628 4.740 0.001 0.000 0.183 42 N C 1.439 177.099 175.510 0.250 0.000 1.041 42 N CA 1.036 54.207 53.050 0.201 0.000 0.900 42 N CB -0.041 38.523 38.487 0.128 0.000 0.961 42 N HN 0.056 nan 8.380 nan 0.000 0.443 43 V N -0.460 119.505 119.914 0.084 0.000 3.085 43 V HA 0.222 4.343 4.120 0.001 0.000 0.245 43 V C 0.960 176.928 176.094 -0.211 0.000 1.114 43 V CA 0.814 63.134 62.300 0.033 0.000 1.108 43 V CB -0.122 31.704 31.823 0.004 0.000 0.798 43 V HN 0.316 nan 8.190 nan 0.000 0.471 44 M N 0.389 119.734 119.600 -0.425 0.000 4.494 44 M HA 0.487 4.968 4.480 0.001 0.000 0.546 44 M C 0.271 176.047 176.300 -0.874 0.000 2.065 44 M CA -0.297 54.606 55.300 -0.661 0.000 0.552 44 M CB 0.236 32.627 32.600 -0.348 0.000 1.463 44 M HN 0.110 nan 8.290 nan 0.000 0.596 45 G N 0.687 108.982 108.800 -0.841 0.000 2.554 45 G HA2 0.384 4.345 3.960 0.001 0.000 0.238 45 G HA3 0.384 4.345 3.960 0.001 0.000 0.238 45 G C -0.834 173.824 174.900 -0.404 0.000 1.259 45 G CA 0.048 44.929 45.100 -0.364 0.000 0.843 45 G HN 0.627 nan 8.290 nan 0.000 0.582 46 H N 0.341 119.469 119.070 0.096 0.000 2.851 46 H HA 0.400 4.956 4.556 0.001 0.000 0.372 46 H C -0.280 175.191 175.328 0.238 0.000 1.158 46 H CA -0.830 55.314 56.048 0.160 0.000 1.159 46 H CB 2.370 32.202 29.762 0.116 0.000 1.757 46 H HN 0.700 nan 8.280 nan 0.000 0.546 47 N N 0.203 119.161 118.700 0.431 0.000 2.571 47 N HA 0.221 4.961 4.740 0.001 0.000 0.273 47 N C -1.612 174.206 175.510 0.512 0.000 1.340 47 N CA -0.962 52.329 53.050 0.401 0.000 0.789 47 N CB 1.792 40.468 38.487 0.316 0.000 1.514 47 N HN 0.607 nan 8.380 nan 0.000 0.499 48 W N 1.218 122.666 121.300 0.246 0.000 2.471 48 W HA 0.708 5.369 4.660 0.001 0.000 0.318 48 W C -1.785 174.747 176.519 0.023 0.000 1.034 48 W CA -0.517 56.920 57.345 0.154 0.000 1.224 48 W CB 1.074 30.540 29.460 0.010 0.000 1.335 48 W HN 0.364 nan 8.180 nan 0.000 0.452 49 V N 7.338 126.925 119.914 -0.545 0.000 2.680 49 V HA 0.521 4.641 4.120 0.001 0.000 0.309 49 V C -1.050 174.341 176.094 -1.171 0.000 1.052 49 V CA -1.103 60.803 62.300 -0.657 0.000 0.908 49 V CB 1.657 33.089 31.823 -0.652 0.000 1.001 49 V HN 0.416 nan 8.190 nan 0.000 0.431 50 L N 4.158 124.905 121.223 -0.793 0.000 2.362 50 L HA 0.903 5.244 4.340 0.001 0.000 0.275 50 L C -0.051 176.682 176.870 -0.227 0.000 0.998 50 L CA 0.515 54.981 54.840 -0.625 0.000 0.820 50 L CB 1.891 43.574 42.059 -0.627 0.000 1.270 50 L HN 0.940 nan 8.230 nan 0.000 0.415 51 S N 0.956 116.668 115.700 0.021 0.000 2.671 51 S HA 0.716 5.187 4.470 0.001 0.000 0.277 51 S C -0.368 174.377 174.600 0.242 0.000 1.165 51 S CA -0.192 58.102 58.200 0.158 0.000 0.822 51 S CB 1.042 64.391 63.200 0.247 0.000 1.150 51 S HN 0.837 nan 8.310 nan 0.000 0.479 52 T N -1.033 113.625 114.554 0.174 0.000 2.856 52 T HA 0.559 4.910 4.350 0.001 0.000 0.306 52 T C 1.655 176.354 174.700 -0.001 0.000 1.062 52 T CA -0.187 61.925 62.100 0.020 0.000 1.083 52 T CB 0.336 69.160 68.868 -0.074 0.000 0.984 52 T HN 1.331 nan 8.240 nan 0.000 0.542 53 A N 1.545 124.321 122.820 -0.073 0.000 1.940 53 A HA 0.120 4.440 4.320 0.001 0.000 0.219 53 A C 2.617 180.155 177.584 -0.077 0.000 1.176 53 A CA 1.771 53.770 52.037 -0.064 0.000 0.631 53 A CB -1.479 17.471 19.000 -0.083 0.000 0.814 53 A HN 1.261 nan 8.150 nan 0.000 0.446 54 A N -0.768 122.007 122.820 -0.076 0.000 2.067 54 A HA -0.081 4.240 4.320 0.001 0.000 0.219 54 A C 1.530 179.080 177.584 -0.057 0.000 1.158 54 A CA 1.640 53.637 52.037 -0.066 0.000 0.661 54 A CB -0.283 18.681 19.000 -0.060 0.000 0.801 54 A HN 0.422 nan 8.150 nan 0.000 0.452 55 D N -1.291 119.087 120.400 -0.037 0.000 2.350 55 D HA 0.035 4.675 4.640 0.001 0.000 0.213 55 D C 1.682 177.956 176.300 -0.043 0.000 1.031 55 D CA 0.292 54.281 54.000 -0.018 0.000 0.861 55 D CB -0.076 40.740 40.800 0.027 0.000 0.926 55 D HN 0.530 nan 8.370 nan 0.000 0.520 56 M N 0.325 119.853 119.600 -0.120 0.000 2.080 56 M HA -0.291 4.190 4.480 0.001 0.000 0.260 56 M C 2.057 178.131 176.300 -0.377 0.000 1.068 56 M CA 1.655 56.730 55.300 -0.376 0.000 1.109 56 M CB 0.165 32.429 32.600 -0.560 0.000 1.342 56 M HN -0.185 nan 8.290 nan 0.000 0.405 57 Q N 0.157 119.808 119.800 -0.248 0.000 2.084 57 Q HA -0.077 4.264 4.340 0.001 0.000 0.202 57 Q C 1.877 177.810 176.000 -0.112 0.000 0.978 57 Q CA 2.338 58.031 55.803 -0.183 0.000 0.844 57 Q CB -0.964 27.695 28.738 -0.131 0.000 0.898 57 Q HN 0.684 nan 8.270 nan 0.000 0.426 58 G N -0.813 107.942 108.800 -0.074 0.000 2.418 58 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 58 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 58 G C 1.457 176.348 174.900 -0.014 0.000 1.158 58 G CA 0.957 46.035 45.100 -0.036 0.000 0.771 58 G HN 0.308 nan 8.290 nan 0.000 0.545 59 V N 0.438 120.354 119.914 0.004 0.000 2.343 59 V HA -0.169 3.952 4.120 0.001 0.000 0.247 59 V C 3.019 179.162 176.094 0.081 0.000 1.051 59 V CA 1.482 63.828 62.300 0.077 0.000 1.036 59 V CB -0.324 31.622 31.823 0.205 0.000 0.654 59 V HN 0.248 nan 8.190 nan 0.000 0.451 60 V N -0.232 119.686 119.914 0.007 0.000 2.295 60 V HA -0.272 3.848 4.120 0.001 0.000 0.246 60 V C 2.581 178.675 176.094 0.000 0.000 1.049 60 V CA 2.686 64.990 62.300 0.007 0.000 1.024 60 V CB -0.964 30.793 31.823 -0.110 0.000 0.648 60 V HN 0.608 nan 8.190 nan 0.000 0.447 61 T N -0.313 114.226 114.554 -0.025 0.000 2.684 61 T HA -0.199 4.152 4.350 0.001 0.000 0.267 61 T C 1.634 176.334 174.700 0.001 0.000 1.036 61 T CA 1.778 63.868 62.100 -0.017 0.000 1.148 61 T CB -0.383 68.469 68.868 -0.027 0.000 0.863 61 T HN 0.466 nan 8.240 nan 0.000 0.436 62 D N 0.630 121.035 120.400 0.007 0.000 2.224 62 D HA 0.029 4.670 4.640 0.001 0.000 0.205 62 D C 2.313 178.629 176.300 0.027 0.000 0.965 62 D CA 0.829 54.837 54.000 0.013 0.000 0.852 62 D CB -0.654 40.152 40.800 0.010 0.000 0.947 62 D HN 0.478 nan 8.370 nan 0.000 0.494 63 G N 0.849 109.678 108.800 0.048 0.000 2.402 63 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 63 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 63 G C 1.583 176.555 174.900 0.120 0.000 1.162 63 G CA 0.597 45.744 45.100 0.079 0.000 0.777 63 G HN 0.208 nan 8.290 nan 0.000 0.539 64 M N 0.816 120.466 119.600 0.082 0.000 2.077 64 M HA 0.094 4.574 4.480 0.001 0.000 0.261 64 M C 2.826 179.176 176.300 0.083 0.000 1.070 64 M CA 1.738 57.094 55.300 0.092 0.000 1.125 64 M CB -0.110 32.487 32.600 -0.004 0.000 1.339 64 M HN 0.254 nan 8.290 nan 0.000 0.409 65 A N -0.438 122.403 122.820 0.034 0.000 1.986 65 A HA -0.177 4.144 4.320 0.001 0.000 0.220 65 A C 2.099 179.685 177.584 0.003 0.000 1.171 65 A CA 2.322 54.367 52.037 0.014 0.000 0.640 65 A CB -0.964 18.038 19.000 0.004 0.000 0.811 65 A HN 0.634 nan 8.150 nan 0.000 0.451 66 S N -1.225 114.475 115.700 0.001 0.000 2.406 66 S HA 0.329 4.799 4.470 0.001 0.000 0.228 66 S C 1.372 175.920 174.600 -0.087 0.000 1.020 66 S CA 0.867 59.046 58.200 -0.035 0.000 0.965 66 S CB -0.695 62.484 63.200 -0.035 0.000 0.798 66 S HN 1.731 nan 8.310 nan 0.000 0.488 67 G N 1.201 109.952 108.800 -0.082 0.000 2.750 67 G HA2 -0.212 3.748 3.960 0.001 0.000 0.228 67 G HA3 -0.212 3.748 3.960 0.001 0.000 0.228 67 G C 0.298 174.783 174.900 -0.692 0.000 1.367 67 G CA -0.186 44.774 45.100 -0.233 0.000 0.871 67 G HN 0.357 nan 8.290 nan 0.000 0.560 68 L N 0.856 121.616 121.223 -0.772 0.000 2.011 68 L HA -0.185 4.156 4.340 0.001 0.000 0.225 68 L C 2.640 179.230 176.870 -0.468 0.000 1.084 68 L CA 3.674 58.051 54.840 -0.772 0.000 0.791 68 L CB -1.205 40.673 42.059 -0.302 0.000 0.898 68 L HN 0.935 nan 8.230 nan 0.000 0.440 69 D N -1.619 118.615 120.400 -0.277 0.000 2.144 69 D HA -0.227 4.414 4.640 0.001 0.000 0.199 69 D C 1.606 177.811 176.300 -0.159 0.000 0.984 69 D CA 1.469 55.369 54.000 -0.167 0.000 0.834 69 D CB -0.373 40.361 40.800 -0.110 0.000 0.955 69 D HN 0.350 nan 8.370 nan 0.000 0.465 70 K N -0.226 120.057 120.400 -0.195 0.000 2.469 70 K HA 0.051 4.372 4.320 0.001 0.000 0.201 70 K C -0.492 176.014 176.600 -0.156 0.000 1.028 70 K CA 0.125 56.329 56.287 -0.139 0.000 1.170 70 K CB 0.266 32.700 32.500 -0.110 0.000 0.874 70 K HN -0.055 nan 8.250 nan 0.000 0.507 71 D N -0.253 120.002 120.400 -0.242 0.000 2.837 71 D HA -0.217 4.423 4.640 0.001 0.000 0.230 71 D C -0.933 175.340 176.300 -0.044 0.000 1.152 71 D CA 0.827 54.732 54.000 -0.159 0.000 0.736 71 D CB -1.578 39.222 40.800 0.001 0.000 1.084 71 D HN 0.347 nan 8.370 nan 0.000 0.429 72 Y N -2.938 117.326 120.300 -0.060 0.000 3.491 72 Y HA -0.275 4.276 4.550 0.001 0.000 0.215 72 Y C 0.456 176.327 175.900 -0.048 0.000 1.219 72 Y CA 0.539 58.594 58.100 -0.075 0.000 1.485 72 Y CB -1.610 36.781 38.460 -0.114 0.000 1.450 72 Y HN 0.386 nan 8.280 nan 0.000 0.603 73 L N 0.131 121.360 121.223 0.010 0.000 2.431 73 L HA 0.368 4.708 4.340 0.001 0.000 0.266 73 L C 0.181 177.025 176.870 -0.045 0.000 0.978 73 L CA -1.168 53.654 54.840 -0.031 0.000 0.822 73 L CB 2.178 44.148 42.059 -0.149 0.000 1.310 73 L HN 0.042 nan 8.230 nan 0.000 0.409 74 K N 4.203 124.588 120.400 -0.026 0.000 2.416 74 K HA 0.230 4.550 4.320 0.001 0.000 0.283 74 K C -2.307 174.274 176.600 -0.032 0.000 1.037 74 K CA -1.237 55.037 56.287 -0.022 0.000 0.995 74 K CB 0.787 33.284 32.500 -0.005 0.000 0.938 74 K HN 0.171 nan 8.250 nan 0.000 0.475 75 P HA -0.051 nan 4.420 nan 0.000 0.268 75 P C -0.966 176.335 177.300 0.001 0.000 1.204 75 P CA 0.291 63.383 63.100 -0.013 0.000 0.768 75 P CB 0.415 32.110 31.700 -0.008 0.000 0.842 76 D N -0.311 120.100 120.400 0.017 0.000 2.751 76 D HA -0.186 4.455 4.640 0.001 0.000 0.233 76 D C -0.154 176.160 176.300 0.024 0.000 1.149 76 D CA 0.996 55.014 54.000 0.029 0.000 0.682 76 D CB -0.558 40.257 40.800 0.025 0.000 1.068 76 D HN 0.486 nan 8.370 nan 0.000 0.429 77 D N 0.207 120.617 120.400 0.016 0.000 2.401 77 D HA 0.042 4.682 4.640 0.001 0.000 0.254 77 D C 1.422 177.741 176.300 0.031 0.000 1.192 77 D CA 0.550 54.561 54.000 0.018 0.000 0.885 77 D CB 0.980 41.785 40.800 0.009 0.000 1.147 77 D HN 0.167 nan 8.370 nan 0.000 0.478 78 S N 4.202 119.920 115.700 0.030 0.000 2.423 78 S HA -0.150 4.321 4.470 0.001 0.000 0.231 78 S C 1.572 176.196 174.600 0.039 0.000 1.014 78 S CA 0.535 58.756 58.200 0.034 0.000 0.965 78 S CB -0.031 63.186 63.200 0.028 0.000 0.785 78 S HN 0.550 nan 8.310 nan 0.000 0.495 79 R N 0.703 121.228 120.500 0.040 0.000 2.276 79 R HA 0.208 4.548 4.340 0.001 0.000 0.203 79 R C -0.260 176.075 176.300 0.058 0.000 1.017 79 R CA 0.220 56.350 56.100 0.050 0.000 1.010 79 R CB -0.210 30.120 30.300 0.050 0.000 0.900 79 R HN 0.270 nan 8.270 nan 0.000 0.469 80 V N 2.133 122.077 119.914 0.051 0.000 2.372 80 V HA 0.051 4.172 4.120 0.001 0.000 0.261 80 V C 1.459 177.572 176.094 0.032 0.000 1.055 80 V CA 0.067 62.392 62.300 0.042 0.000 0.930 80 V CB 0.816 32.672 31.823 0.055 0.000 1.031 80 V HN 0.211 nan 8.190 nan 0.000 0.479 81 I N 3.630 124.182 120.570 -0.029 0.000 2.252 81 I HA 0.059 4.230 4.170 0.001 0.000 0.245 81 I C 1.131 177.191 176.117 -0.095 0.000 1.102 81 I CA 1.440 62.689 61.300 -0.085 0.000 1.385 81 I CB 0.084 37.964 38.000 -0.200 0.000 1.064 81 I HN 0.720 nan 8.210 nan 0.000 0.414 82 A N -0.364 122.399 122.820 -0.095 0.000 2.599 82 A HA 0.663 4.984 4.320 0.001 0.000 0.294 82 A C -1.400 176.251 177.584 0.113 0.000 1.055 82 A CA -0.506 51.534 52.037 0.004 0.000 0.683 82 A CB 0.896 19.889 19.000 -0.011 0.000 1.278 82 A HN 0.468 nan 8.150 nan 0.000 0.412 83 H N -1.599 117.555 119.070 0.139 0.000 3.068 83 H HA 0.755 5.312 4.556 0.001 0.000 0.342 83 H C -0.187 175.263 175.328 0.203 0.000 1.284 83 H CA -0.146 56.001 56.048 0.165 0.000 1.181 83 H CB 0.682 30.476 29.762 0.053 0.000 1.898 83 H HN 0.907 nan 8.280 nan 0.000 0.540 84 T N -0.777 113.955 114.554 0.297 0.000 2.814 84 T HA 0.411 4.761 4.350 0.001 0.000 0.284 84 T C 0.223 175.098 174.700 0.292 0.000 0.998 84 T CA -1.167 61.051 62.100 0.196 0.000 0.935 84 T CB 0.857 69.857 68.868 0.219 0.000 1.167 84 T HN 0.643 nan 8.240 nan 0.000 0.545 85 K N -0.290 120.232 120.400 0.204 0.000 2.120 85 K HA 0.411 4.732 4.320 0.001 0.000 0.245 85 K C -0.481 176.249 176.600 0.217 0.000 1.024 85 K CA -0.762 55.648 56.287 0.205 0.000 0.906 85 K CB 0.315 32.896 32.500 0.134 0.000 1.051 85 K HN 0.414 nan 8.250 nan 0.000 0.491 86 L N 3.284 124.626 121.223 0.199 0.000 2.260 86 L HA 0.334 4.674 4.340 0.001 0.000 0.289 86 L C -0.514 176.458 176.870 0.171 0.000 1.057 86 L CA 0.096 55.066 54.840 0.218 0.000 0.811 86 L CB 0.095 42.297 42.059 0.237 0.000 1.184 86 L HN 0.493 nan 8.230 nan 0.000 0.429 87 I N 1.468 122.138 120.570 0.166 0.000 3.170 87 I HA 1.011 5.181 4.170 0.001 0.000 0.312 87 I C 0.177 176.343 176.117 0.082 0.000 1.085 87 I CA -0.839 60.532 61.300 0.118 0.000 0.999 87 I CB 1.896 39.966 38.000 0.116 0.000 1.233 87 I HN 0.578 nan 8.210 nan 0.000 0.467 88 G N 0.298 109.130 108.800 0.053 0.000 2.816 88 G HA2 0.436 4.397 3.960 0.001 0.000 0.288 88 G HA3 0.436 4.397 3.960 0.001 0.000 0.288 88 G C -0.864 174.052 174.900 0.028 0.000 1.334 88 G CA -0.764 44.342 45.100 0.011 0.000 0.978 88 G HN 0.822 nan 8.290 nan 0.000 0.493 89 S N -1.001 114.705 115.700 0.010 0.000 3.116 89 S HA 0.294 4.764 4.470 0.001 0.000 0.367 89 S C 1.734 176.349 174.600 0.026 0.000 1.202 89 S CA 1.773 59.985 58.200 0.021 0.000 1.018 89 S CB -0.562 62.641 63.200 0.005 0.000 0.726 89 S HN 2.580 nan 8.310 nan 0.000 0.506 90 G N 3.562 112.381 108.800 0.031 0.000 2.225 90 G HA2 -0.211 3.749 3.960 0.001 0.000 0.254 90 G HA3 -0.211 3.749 3.960 0.001 0.000 0.254 90 G C -0.051 174.866 174.900 0.029 0.000 0.988 90 G CA 0.448 45.563 45.100 0.026 0.000 0.625 90 G HN 0.755 nan 8.290 nan 0.000 0.527 91 E N -0.232 119.991 120.200 0.039 0.000 2.254 91 E HA 0.697 5.048 4.350 0.001 0.000 0.261 91 E C -0.151 176.476 176.600 0.045 0.000 1.051 91 E CA -0.648 55.776 56.400 0.040 0.000 0.902 91 E CB 1.353 31.082 29.700 0.049 0.000 1.168 91 E HN 0.141 nan 8.360 nan 0.000 0.423 92 K N 0.878 121.301 120.400 0.038 0.000 2.527 92 K HA 0.392 4.713 4.320 0.001 0.000 0.260 92 K C -2.220 174.396 176.600 0.026 0.000 0.937 92 K CA -0.444 55.860 56.287 0.029 0.000 0.826 92 K CB 1.992 34.497 32.500 0.009 0.000 1.359 92 K HN 0.418 nan 8.250 nan 0.000 0.434 93 D N 0.472 120.885 120.400 0.021 0.000 2.654 93 D HA 0.598 5.239 4.640 0.001 0.000 0.231 93 D C -1.561 174.727 176.300 -0.019 0.000 1.239 93 D CA -0.247 53.762 54.000 0.015 0.000 0.790 93 D CB 1.930 42.761 40.800 0.051 0.000 1.480 93 D HN 0.458 nan 8.370 nan 0.000 0.442 94 S N 0.278 115.956 115.700 -0.037 0.000 2.599 94 S HA 0.769 5.240 4.470 0.001 0.000 0.287 94 S C -1.471 173.094 174.600 -0.058 0.000 1.105 94 S CA -0.784 57.367 58.200 -0.081 0.000 0.899 94 S CB 1.977 65.114 63.200 -0.103 0.000 1.100 94 S HN 0.436 nan 8.310 nan 0.000 0.482 95 V N 1.893 121.765 119.914 -0.069 0.000 2.686 95 V HA 0.714 4.835 4.120 0.001 0.000 0.306 95 V C -1.156 174.940 176.094 0.004 0.000 1.065 95 V CA -0.093 62.205 62.300 -0.003 0.000 0.894 95 V CB 2.068 33.933 31.823 0.070 0.000 1.004 95 V HN 0.954 nan 8.190 nan 0.000 0.424 96 T N 7.908 122.465 114.554 0.005 0.000 2.797 96 T HA 0.740 5.090 4.350 0.001 0.000 0.279 96 T C -0.782 173.954 174.700 0.060 0.000 0.991 96 T CA -0.097 61.970 62.100 -0.056 0.000 0.979 96 T CB 0.922 69.729 68.868 -0.103 0.000 0.943 96 T HN 0.689 nan 8.240 nan 0.000 0.444 97 F N -0.506 119.464 119.950 0.034 0.000 2.603 97 F HA 0.704 5.232 4.527 0.001 0.000 0.317 97 F C -0.610 175.212 175.800 0.037 0.000 1.066 97 F CA -1.504 56.518 58.000 0.037 0.000 0.941 97 F CB 0.926 39.958 39.000 0.054 0.000 1.291 97 F HN 0.211 nan 8.300 nan 0.000 0.472 98 D N 1.571 122.081 120.400 0.183 0.000 2.312 98 D HA 0.175 4.816 4.640 0.001 0.000 0.252 98 D C 1.141 177.536 176.300 0.158 0.000 1.150 98 D CA -0.139 53.914 54.000 0.089 0.000 0.870 98 D CB 2.347 43.195 40.800 0.081 0.000 1.153 98 D HN 0.476 nan 8.370 nan 0.000 0.457 99 V N 2.290 122.234 119.914 0.049 0.000 2.913 99 V HA -0.210 3.911 4.120 0.001 0.000 0.260 99 V C 2.210 178.344 176.094 0.067 0.000 1.098 99 V CA 1.723 64.061 62.300 0.063 0.000 1.121 99 V CB -0.551 31.266 31.823 -0.009 0.000 0.714 99 V HN 0.571 nan 8.190 nan 0.000 0.487 100 S N -0.184 115.552 115.700 0.060 0.000 2.507 100 S HA -0.121 4.350 4.470 0.001 0.000 0.235 100 S C 1.603 176.241 174.600 0.064 0.000 0.988 100 S CA 0.711 58.943 58.200 0.053 0.000 0.944 100 S CB -0.383 62.843 63.200 0.043 0.000 0.762 100 S HN 0.640 nan 8.310 nan 0.000 0.526 101 K N 0.666 121.115 120.400 0.082 0.000 2.487 101 K HA 0.262 4.583 4.320 0.001 0.000 0.192 101 K C -0.212 176.412 176.600 0.039 0.000 1.027 101 K CA 0.222 56.550 56.287 0.068 0.000 1.054 101 K CB -0.116 32.430 32.500 0.077 0.000 0.824 101 K HN 0.424 nan 8.250 nan 0.000 0.510 102 L N 1.227 122.466 121.223 0.026 0.000 2.341 102 L HA 0.358 4.699 4.340 0.001 0.000 0.278 102 L C -0.307 176.632 176.870 0.114 0.000 1.005 102 L CA -0.881 53.957 54.840 -0.003 0.000 0.818 102 L CB 1.754 43.712 42.059 -0.169 0.000 1.259 102 L HN -0.152 nan 8.230 nan 0.000 0.418 103 K N 2.227 122.770 120.400 0.238 0.000 2.130 103 K HA 0.285 4.605 4.320 0.001 0.000 0.268 103 K C -0.341 176.370 176.600 0.184 0.000 0.983 103 K CA -0.666 55.726 56.287 0.174 0.000 0.893 103 K CB 1.700 34.288 32.500 0.147 0.000 1.066 103 K HN 0.609 nan 8.250 nan 0.000 0.450 104 E N 0.374 120.640 120.200 0.110 0.000 2.354 104 E HA 0.265 4.616 4.350 0.001 0.000 0.269 104 E C 0.428 177.069 176.600 0.068 0.000 1.036 104 E CA -0.375 56.080 56.400 0.092 0.000 0.876 104 E CB 0.710 30.445 29.700 0.059 0.000 1.009 104 E HN 0.744 nan 8.360 nan 0.000 0.416 105 G N 1.975 110.809 108.800 0.056 0.000 2.157 105 G HA2 -0.323 3.638 3.960 0.001 0.000 0.248 105 G HA3 -0.323 3.638 3.960 0.001 0.000 0.248 105 G C -0.022 174.864 174.900 -0.024 0.000 0.979 105 G CA 0.363 45.474 45.100 0.017 0.000 0.650 105 G HN 0.677 nan 8.290 nan 0.000 0.529 106 E N -0.097 120.075 120.200 -0.047 0.000 2.212 106 E HA 0.572 4.923 4.350 0.001 0.000 0.270 106 E C -0.350 176.028 176.600 -0.369 0.000 0.956 106 E CA -0.798 55.458 56.400 -0.241 0.000 0.825 106 E CB 0.766 30.264 29.700 -0.338 0.000 1.167 106 E HN 0.051 nan 8.360 nan 0.000 0.400 107 Q N 2.427 121.977 119.800 -0.416 0.000 2.290 107 Q HA 0.262 4.603 4.340 0.001 0.000 0.259 107 Q C -1.530 174.218 176.000 -0.420 0.000 0.941 107 Q CA -0.248 55.385 55.803 -0.285 0.000 0.912 107 Q CB 0.974 29.624 28.738 -0.148 0.000 1.244 107 Q HN 0.477 nan 8.270 nan 0.000 0.441 108 Y N 1.293 121.605 120.300 0.019 0.000 2.549 108 Y HA 0.546 5.096 4.550 0.001 0.000 0.339 108 Y C 0.323 176.246 175.900 0.039 0.000 1.053 108 Y CA -0.908 57.206 58.100 0.023 0.000 1.105 108 Y CB 1.590 40.060 38.460 0.016 0.000 1.258 108 Y HN 0.348 nan 8.280 nan 0.000 0.478 109 M N 3.132 122.858 119.600 0.210 0.000 2.457 109 M HA 0.409 4.889 4.480 0.001 0.000 0.300 109 M C -1.261 175.145 176.300 0.176 0.000 1.141 109 M CA -0.802 54.585 55.300 0.145 0.000 0.901 109 M CB 1.841 34.512 32.600 0.119 0.000 1.687 109 M HN 0.657 nan 8.290 nan 0.000 0.449 110 F N 1.425 121.353 119.950 -0.036 0.000 2.538 110 F HA 0.981 5.509 4.527 0.001 0.000 0.325 110 F C -1.024 174.726 175.800 -0.082 0.000 1.066 110 F CA -1.143 56.555 58.000 -0.504 0.000 0.946 110 F CB 1.273 39.726 39.000 -0.913 0.000 1.199 110 F HN 0.542 nan 8.300 nan 0.000 0.473 111 F N -0.251 119.661 119.950 -0.064 0.000 2.858 111 F HA 0.554 5.081 4.527 0.001 0.000 0.319 111 F C -1.640 174.338 175.800 0.298 0.000 1.166 111 F CA -1.956 56.144 58.000 0.166 0.000 0.899 111 F CB 0.443 39.458 39.000 0.024 0.000 1.332 111 F HN 0.855 nan 8.300 nan 0.000 0.461 112 C N 1.517 121.133 119.300 0.527 0.000 2.329 112 C HA 0.667 5.128 4.460 0.001 0.000 0.329 112 C C 1.254 176.465 174.990 0.367 0.000 1.275 112 C CA 0.599 59.859 59.018 0.404 0.000 1.726 112 C CB 0.565 28.503 27.740 0.330 0.000 2.291 112 C HN 1.045 nan 8.230 nan 0.000 0.514 113 T N 2.089 116.813 114.554 0.283 0.000 3.122 113 T HA 0.181 4.532 4.350 0.001 0.000 0.250 113 T C 0.182 174.894 174.700 0.020 0.000 1.067 113 T CA -0.217 62.008 62.100 0.209 0.000 0.966 113 T CB -0.383 68.617 68.868 0.220 0.000 1.002 113 T HN 0.617 nan 8.240 nan 0.000 0.542 114 F N 3.828 123.646 119.950 -0.220 0.000 2.572 114 F HA 0.341 4.869 4.527 0.001 0.000 0.370 114 F C -2.318 173.098 175.800 -0.641 0.000 1.103 114 F CA -2.532 55.075 58.000 -0.654 0.000 1.286 114 F CB 0.402 38.905 39.000 -0.829 0.000 1.105 114 F HN -0.035 nan 8.300 nan 0.000 0.583 115 P HA 0.096 nan 4.420 nan 0.000 0.258 115 P C 0.485 177.771 177.300 -0.024 0.000 1.172 115 P CA 1.834 64.703 63.100 -0.386 0.000 0.762 115 P CB 0.206 31.603 31.700 -0.504 0.000 0.764 116 G N 2.513 111.336 108.800 0.037 0.000 2.284 116 G HA2 -0.341 3.620 3.960 0.001 0.000 0.247 116 G HA3 -0.341 3.620 3.960 0.001 0.000 0.247 116 G C 1.107 176.145 174.900 0.230 0.000 1.012 116 G CA 0.244 45.423 45.100 0.132 0.000 0.618 116 G HN 0.677 nan 8.290 nan 0.000 0.521 117 H N 1.048 120.172 119.070 0.091 0.000 2.495 117 H HA 0.025 4.581 4.556 0.001 0.000 0.287 117 H C 2.881 178.236 175.328 0.045 0.000 1.033 117 H CA 1.219 57.309 56.048 0.070 0.000 1.307 117 H CB 0.166 29.996 29.762 0.114 0.000 1.401 117 H HN 0.647 nan 8.280 nan 0.000 0.555 118 S N 0.888 116.692 115.700 0.173 0.000 2.442 118 S HA -0.080 4.391 4.470 0.001 0.000 0.236 118 S C 2.306 176.930 174.600 0.041 0.000 1.007 118 S CA 0.559 58.827 58.200 0.112 0.000 0.965 118 S CB -0.133 63.095 63.200 0.047 0.000 0.773 118 S HN 0.421 nan 8.310 nan 0.000 0.504 119 A N 1.603 124.440 122.820 0.029 0.000 2.019 119 A HA 0.159 4.479 4.320 0.001 0.000 0.219 119 A C 2.143 179.726 177.584 -0.001 0.000 1.164 119 A CA 1.466 53.504 52.037 0.001 0.000 0.644 119 A CB -0.491 18.510 19.000 0.001 0.000 0.805 119 A HN 0.636 nan 8.150 nan 0.000 0.449 120 L N -3.090 118.135 121.223 0.003 0.000 2.600 120 L HA 0.300 4.640 4.340 0.001 0.000 0.213 120 L C 0.965 177.837 176.870 0.003 0.000 1.045 120 L CA -0.064 54.769 54.840 -0.012 0.000 0.863 120 L CB -0.384 41.647 42.059 -0.048 0.000 1.189 120 L HN 0.141 nan 8.230 nan 0.000 0.484 121 M N 4.082 123.677 119.600 -0.008 0.000 3.011 121 M HA 0.171 4.652 4.480 0.001 0.000 0.292 121 M C -0.603 175.864 176.300 0.278 0.000 1.440 121 M CA 0.462 55.755 55.300 -0.012 0.000 1.552 121 M CB -0.264 32.169 32.600 -0.277 0.000 1.187 121 M HN 0.135 nan 8.290 nan 0.000 0.520 122 K N 1.226 121.768 120.400 0.236 0.000 2.597 122 K HA 0.876 5.196 4.320 0.001 0.000 0.282 122 K C -1.256 175.170 176.600 -0.289 0.000 0.975 122 K CA -0.656 55.654 56.287 0.038 0.000 0.867 122 K CB 1.620 34.127 32.500 0.012 0.000 1.465 122 K HN 0.448 nan 8.250 nan 0.000 0.417 123 G N -0.053 108.244 108.800 -0.839 0.000 2.550 123 G HA2 0.519 4.480 3.960 0.001 0.000 0.293 123 G HA3 0.519 4.480 3.960 0.001 0.000 0.293 123 G C -1.393 173.120 174.900 -0.644 0.000 1.402 123 G CA -0.294 44.319 45.100 -0.812 0.000 0.784 123 G HN 0.905 nan 8.290 nan 0.000 0.482 124 T N -1.689 112.776 114.554 -0.148 0.000 2.929 124 T HA 0.739 5.090 4.350 0.001 0.000 0.284 124 T C -0.355 174.528 174.700 0.305 0.000 1.014 124 T CA -0.644 61.496 62.100 0.068 0.000 1.051 124 T CB 1.856 70.761 68.868 0.061 0.000 1.028 124 T HN 0.948 nan 8.240 nan 0.000 0.485 125 L N 1.230 122.645 121.223 0.319 0.000 2.381 125 L HA 0.818 5.159 4.340 0.001 0.000 0.268 125 L C -0.729 176.288 176.870 0.246 0.000 0.997 125 L CA -0.263 54.753 54.840 0.293 0.000 0.818 125 L CB 2.385 44.618 42.059 0.289 0.000 1.310 125 L HN 0.970 nan 8.230 nan 0.000 0.416 126 T N 3.876 118.525 114.554 0.159 0.000 2.923 126 T HA 0.440 4.791 4.350 0.001 0.000 0.311 126 T C -1.059 173.685 174.700 0.074 0.000 1.183 126 T CA -0.493 61.708 62.100 0.168 0.000 1.020 126 T CB 1.248 70.196 68.868 0.133 0.000 1.165 126 T HN 0.559 nan 8.240 nan 0.000 0.482 127 L N 3.334 124.609 121.223 0.086 0.000 2.397 127 L HA 0.596 4.937 4.340 0.001 0.000 0.271 127 L C 0.047 176.939 176.870 0.037 0.000 1.148 127 L CA -0.161 54.698 54.840 0.032 0.000 0.825 127 L CB 1.103 43.194 42.059 0.052 0.000 1.117 127 L HN 0.612 nan 8.230 nan 0.000 0.456 128 K N 0.000 120.412 120.400 0.019 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.303 56.287 0.026 0.000 0.838 128 K CB 0.000 32.516 32.500 0.027 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543