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 2hx7_1_A DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEGEQYMFFC SPHQGAGMKG TLTLK 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 173.813 174.090 -0.461 0.000 1.270 3 c CA 0.000 56.303 56.329 -0.043 0.000 1.963 3 c CB 0.000 42.478 42.510 -0.053 0.000 2.134 4 S N -0.056 115.339 115.700 -0.507 0.000 2.556 4 S HA 0.858 5.131 4.470 -0.328 0.000 0.271 4 S C -1.689 172.592 174.600 -0.531 0.000 1.135 4 S CA -0.304 57.442 58.200 -0.756 0.000 0.858 4 S CB 1.980 64.913 63.200 -0.446 0.000 1.114 4 S HN 0.577 nan 8.310 nan 0.000 0.468 5 V N 2.693 122.273 119.914 -0.557 0.000 2.808 5 V HA 0.559 4.482 4.120 -0.328 0.000 0.308 5 V C -1.820 174.091 176.094 -0.304 0.000 1.099 5 V CA -0.703 61.426 62.300 -0.284 0.000 0.920 5 V CB 2.174 33.925 31.823 -0.119 0.000 1.014 5 V HN 0.953 nan 8.190 nan 0.000 0.425 6 D N 6.408 126.687 120.400 -0.202 0.000 2.249 6 D HA 0.526 4.969 4.640 -0.328 0.000 0.246 6 D C -0.418 175.797 176.300 -0.142 0.000 1.114 6 D CA 0.085 53.984 54.000 -0.167 0.000 0.854 6 D CB 1.441 42.177 40.800 -0.106 0.000 1.132 6 D HN 0.334 nan 8.370 nan 0.000 0.461 7 I N 1.869 122.348 120.570 -0.152 0.000 2.545 7 I HA 0.248 4.221 4.170 -0.328 0.000 0.292 7 I C -0.216 175.925 176.117 0.041 0.000 1.040 7 I CA -0.824 60.419 61.300 -0.095 0.000 1.068 7 I CB 1.867 39.713 38.000 -0.257 0.000 1.251 7 I HN 0.133 nan 8.210 nan 0.000 0.424 8 Q N 3.029 122.905 119.800 0.125 0.000 2.342 8 Q HA 0.717 4.860 4.340 -0.328 0.000 0.267 8 Q C -0.013 176.118 176.000 0.219 0.000 1.038 8 Q CA -0.490 55.406 55.803 0.155 0.000 0.832 8 Q CB 2.443 31.242 28.738 0.101 0.000 1.323 8 Q HN 0.830 nan 8.270 nan 0.000 0.448 9 G N 1.699 110.555 108.800 0.094 0.000 2.470 9 G HA2 0.529 4.292 3.960 -0.328 0.000 0.320 9 G HA3 0.529 4.292 3.960 -0.328 0.000 0.320 9 G C -0.817 173.892 174.900 -0.317 0.000 1.245 9 G CA -0.549 44.382 45.100 -0.281 0.000 0.935 9 G HN 0.601 nan 8.290 nan 0.000 0.476 10 N N 0.316 118.860 118.700 -0.260 0.000 2.725 10 N HA 0.270 4.813 4.740 -0.328 0.000 0.312 10 N C 0.080 175.612 175.510 0.038 0.000 1.295 10 N CA -0.886 52.123 53.050 -0.067 0.000 0.914 10 N CB 0.865 39.345 38.487 -0.011 0.000 1.177 10 N HN 0.155 nan 8.380 nan 0.000 0.601 11 D N -1.174 119.294 120.400 0.114 0.000 2.371 11 D HA -0.013 4.430 4.640 -0.328 0.000 0.221 11 D C 0.007 176.325 176.300 0.029 0.000 0.986 11 D CA 0.843 54.923 54.000 0.133 0.000 0.899 11 D CB 0.094 40.966 40.800 0.119 0.000 0.902 11 D HN 0.390 nan 8.370 nan 0.000 0.530 12 Q N -0.487 119.302 119.800 -0.019 0.000 2.182 12 Q HA 0.272 4.415 4.340 -0.328 0.000 0.270 12 Q C 0.436 176.354 176.000 -0.137 0.000 0.861 12 Q CA -0.352 55.412 55.803 -0.066 0.000 1.098 12 Q CB 0.281 28.995 28.738 -0.040 0.000 1.188 12 Q HN 0.284 nan 8.270 nan 0.000 0.464 13 M N -0.334 119.145 119.600 -0.202 0.000 2.653 13 M HA -0.275 4.008 4.480 -0.328 0.000 0.203 13 M C -0.714 175.390 176.300 -0.326 0.000 0.502 13 M CA 1.036 56.130 55.300 -0.344 0.000 0.601 13 M CB -1.712 30.663 32.600 -0.374 0.000 2.228 13 M HN 0.189 nan 8.290 nan 0.000 0.711 14 Q N -0.196 119.416 119.800 -0.313 0.000 2.340 14 Q HA 0.662 4.805 4.340 -0.328 0.000 0.268 14 Q C -0.707 175.160 176.000 -0.220 0.000 1.031 14 Q CA -0.650 55.030 55.803 -0.206 0.000 0.804 14 Q CB 1.659 30.350 28.738 -0.078 0.000 1.286 14 Q HN 0.146 nan 8.270 nan 0.000 0.448 15 F N 2.101 122.029 119.950 -0.036 0.000 2.382 15 F HA 0.083 4.770 4.527 0.267 0.000 0.331 15 F C 1.769 177.605 175.800 0.061 0.000 1.121 15 F CA -0.607 57.418 58.000 0.042 0.000 1.183 15 F CB 0.607 39.739 39.000 0.221 0.000 1.207 15 F HN 0.594 nan 8.300 nan 0.000 0.555 16 N N -0.353 118.514 118.700 0.279 0.000 2.515 16 N HA -0.092 4.451 4.740 -0.328 0.000 0.185 16 N C 0.213 175.817 175.510 0.157 0.000 1.109 16 N CA 0.553 53.700 53.050 0.161 0.000 0.903 16 N CB 0.175 38.727 38.487 0.108 0.000 0.969 16 N HN 0.533 nan 8.380 nan 0.000 0.450 17 T N 0.443 115.127 114.554 0.218 0.000 2.916 17 T HA 0.310 4.463 4.350 -0.328 0.000 0.305 17 T C -0.721 174.196 174.700 0.361 0.000 1.119 17 T CA -0.781 61.446 62.100 0.213 0.000 1.008 17 T CB 1.234 70.183 68.868 0.135 0.000 1.129 17 T HN 0.292 nan 8.240 nan 0.000 0.480 18 N N 1.769 120.651 118.700 0.304 0.000 2.235 18 N HA 0.467 5.010 4.740 -0.328 0.000 0.231 18 N C -0.540 175.154 175.510 0.306 0.000 1.177 18 N CA -0.351 52.880 53.050 0.303 0.000 0.874 18 N CB 0.990 39.562 38.487 0.141 0.000 1.097 18 N HN 0.639 nan 8.380 nan 0.000 0.518 19 A N 0.553 123.583 122.820 0.350 0.000 2.547 19 A HA 0.574 4.697 4.320 -0.328 0.000 0.279 19 A C -1.241 176.479 177.584 0.227 0.000 1.088 19 A CA -0.612 51.594 52.037 0.281 0.000 0.796 19 A CB 0.471 19.566 19.000 0.158 0.000 1.308 19 A HN 0.213 nan 8.150 nan 0.000 0.415 20 I N 2.391 123.108 120.570 0.246 0.000 2.412 20 I HA 0.522 4.495 4.170 -0.328 0.000 0.296 20 I C 0.510 176.659 176.117 0.053 0.000 0.987 20 I CA -0.427 60.929 61.300 0.092 0.000 1.180 20 I CB 2.417 40.417 38.000 0.001 0.000 1.340 20 I HN 0.697 nan 8.210 nan 0.000 0.455 21 T N 3.048 117.603 114.554 0.003 0.000 2.807 21 T HA 0.646 4.799 4.350 -0.328 0.000 0.279 21 T C -0.617 173.986 174.700 -0.162 0.000 0.993 21 T CA -0.715 61.360 62.100 -0.041 0.000 0.970 21 T CB 1.553 70.424 68.868 0.004 0.000 0.950 21 T HN 0.189 nan 8.240 nan 0.000 0.441 22 V N 3.723 123.478 119.914 -0.264 0.000 2.357 22 V HA 0.319 4.242 4.120 -0.328 0.000 0.284 22 V C 0.290 176.295 176.094 -0.148 0.000 1.018 22 V CA -0.905 61.142 62.300 -0.422 0.000 0.841 22 V CB 1.308 32.745 31.823 -0.643 0.000 0.991 22 V HN 1.011 nan 8.190 nan 0.000 0.437 23 D N 4.703 125.071 120.400 -0.053 0.000 2.417 23 D HA 0.121 4.564 4.640 -0.328 0.000 0.250 23 D C 1.157 177.447 176.300 -0.017 0.000 1.166 23 D CA 0.503 54.496 54.000 -0.012 0.000 0.881 23 D CB 1.706 42.517 40.800 0.018 0.000 1.164 23 D HN 0.667 nan 8.370 nan 0.000 0.467 24 K N 2.106 122.499 120.400 -0.012 0.000 2.360 24 K HA -0.142 3.981 4.320 -0.328 0.000 0.201 24 K C 1.925 178.524 176.600 -0.001 0.000 1.046 24 K CA 1.705 57.989 56.287 -0.006 0.000 0.945 24 K CB -0.722 31.780 32.500 0.004 0.000 0.750 24 K HN 0.592 nan 8.250 nan 0.000 0.464 25 S N -0.784 114.916 115.700 0.001 0.000 2.527 25 S HA 0.024 4.297 4.470 -0.328 0.000 0.222 25 S C 1.106 175.706 174.600 0.000 0.000 0.985 25 S CA 0.163 58.364 58.200 0.001 0.000 0.921 25 S CB -1.088 62.112 63.200 0.002 0.000 0.772 25 S HN 0.519 nan 8.310 nan 0.000 0.529 26 c N 2.545 121.148 118.600 0.004 0.000 2.653 26 c HA 0.611 4.984 4.570 -0.328 0.000 0.421 26 c C 2.029 176.113 174.090 -0.010 0.000 1.334 26 c CA 0.198 56.529 56.329 0.003 0.000 1.885 26 c CB 0.287 42.821 42.510 0.040 0.000 2.645 26 c HN 0.737 nan 8.230 nan 0.000 0.601 27 K N 2.194 122.582 120.400 -0.021 0.000 2.166 27 K HA 0.060 4.183 4.320 -0.328 0.000 0.201 27 K C 0.833 177.407 176.600 -0.043 0.000 1.052 27 K CA 0.990 57.263 56.287 -0.023 0.000 0.969 27 K CB -0.064 32.423 32.500 -0.022 0.000 0.761 27 K HN 0.882 nan 8.250 nan 0.000 0.459 28 Q N -2.177 117.578 119.800 -0.076 0.000 2.458 28 Q HA 0.710 4.853 4.340 -0.328 0.000 0.282 28 Q C -1.758 174.131 176.000 -0.184 0.000 1.106 28 Q CA -1.104 54.608 55.803 -0.152 0.000 0.814 28 Q CB 2.285 30.934 28.738 -0.148 0.000 1.425 28 Q HN 0.353 nan 8.270 nan 0.000 0.437 29 F N 0.076 119.656 119.950 -0.618 0.000 2.556 29 F HA 0.514 4.828 4.527 -0.357 0.000 0.314 29 F C -1.104 174.300 175.800 -0.659 0.000 1.106 29 F CA -0.228 57.384 58.000 -0.647 0.000 0.911 29 F CB 2.219 40.747 39.000 -0.785 0.000 1.190 29 F HN 0.341 nan 8.300 nan 0.000 0.448 30 T N 4.908 118.837 114.554 -1.041 0.000 2.824 30 T HA 0.605 4.758 4.350 -0.328 0.000 0.282 30 T C -1.232 172.962 174.700 -0.844 0.000 0.993 30 T CA -0.591 61.087 62.100 -0.704 0.000 0.967 30 T CB 1.713 70.288 68.868 -0.487 0.000 0.960 30 T HN 0.340 nan 8.240 nan 0.000 0.441 31 V N 4.348 123.903 119.914 -0.598 0.000 2.417 31 V HA 0.420 4.343 4.120 -0.328 0.000 0.291 31 V C -0.377 175.445 176.094 -0.454 0.000 1.024 31 V CA -1.031 60.867 62.300 -0.670 0.000 0.861 31 V CB 1.515 32.662 31.823 -1.126 0.000 0.985 31 V HN 0.779 nan 8.190 nan 0.000 0.436 32 N N 4.590 123.067 118.700 -0.372 0.000 2.485 32 N HA 0.392 4.935 4.740 -0.328 0.000 0.243 32 N C -0.812 174.593 175.510 -0.175 0.000 0.987 32 N CA -0.403 52.512 53.050 -0.226 0.000 0.940 32 N CB 2.099 40.477 38.487 -0.183 0.000 1.122 32 N HN 0.501 nan 8.380 nan 0.000 0.509 33 L N 2.222 123.383 121.223 -0.103 0.000 2.307 33 L HA 0.500 4.643 4.340 -0.328 0.000 0.282 33 L C 0.257 177.169 176.870 0.070 0.000 1.051 33 L CA -0.018 54.825 54.840 0.005 0.000 0.804 33 L CB 0.990 43.112 42.059 0.105 0.000 1.197 33 L HN 0.581 nan 8.230 nan 0.000 0.431 34 S N 2.589 118.358 115.700 0.114 0.000 2.685 34 S HA 0.569 4.842 4.470 -0.328 0.000 0.282 34 S C -1.031 173.709 174.600 0.234 0.000 1.159 34 S CA -0.663 57.626 58.200 0.148 0.000 0.833 34 S CB 1.514 64.769 63.200 0.090 0.000 1.151 34 S HN 0.778 nan 8.310 nan 0.000 0.485 35 H N 1.180 120.326 119.070 0.126 0.000 2.651 35 H HA 0.507 4.878 4.556 -0.309 0.000 0.252 35 H C -3.191 172.200 175.328 0.104 0.000 1.365 35 H CA -1.790 54.352 56.048 0.158 0.000 1.539 35 H CB 0.696 30.558 29.762 0.168 0.000 1.621 35 H HN 0.392 nan 8.280 nan 0.000 0.526 36 P HA 0.321 nan 4.420 nan 0.000 0.270 36 P C 0.562 178.043 177.300 0.303 0.000 1.227 36 P CA 1.286 64.514 63.100 0.215 0.000 0.788 36 P CB 0.808 32.587 31.700 0.132 0.000 0.926 37 G N 1.220 110.122 108.800 0.169 0.000 2.447 37 G HA2 -0.163 3.600 3.960 -0.328 0.000 0.220 37 G HA3 -0.163 3.600 3.960 -0.328 0.000 0.220 37 G C -0.121 174.817 174.900 0.062 0.000 1.261 37 G CA 0.000 45.185 45.100 0.142 0.000 1.000 37 G HN 0.508 nan 8.290 nan 0.000 0.515 38 N N -0.808 117.915 118.700 0.038 0.000 2.118 38 N HA 0.313 4.856 4.740 -0.328 0.000 0.226 38 N C 0.180 175.665 175.510 -0.042 0.000 1.305 38 N CA -0.247 52.797 53.050 -0.009 0.000 0.890 38 N CB 0.891 39.383 38.487 0.008 0.000 1.118 38 N HN 0.434 nan 8.380 nan 0.000 0.511 39 L N 2.519 123.715 121.223 -0.045 0.000 2.312 39 L HA 0.520 4.663 4.340 -0.328 0.000 0.281 39 L C -2.088 174.701 176.870 -0.134 0.000 1.070 39 L CA -1.820 52.993 54.840 -0.045 0.000 0.805 39 L CB 0.953 43.027 42.059 0.025 0.000 1.174 39 L HN -0.119 nan 8.230 nan 0.000 0.434 40 P HA 0.115 nan 4.420 nan 0.000 0.279 40 P C -0.322 176.950 177.300 -0.047 0.000 1.276 40 P CA -0.695 62.354 63.100 -0.085 0.000 0.801 40 P CB 0.820 32.496 31.700 -0.040 0.000 1.127 41 K N 1.010 121.395 120.400 -0.025 0.000 2.283 41 K HA -0.112 4.011 4.320 -0.328 0.000 0.202 41 K C 1.023 177.662 176.600 0.064 0.000 1.048 41 K CA 1.400 57.703 56.287 0.027 0.000 0.948 41 K CB -0.677 31.852 32.500 0.049 0.000 0.742 41 K HN 0.255 nan 8.250 nan 0.000 0.458 42 N N 0.841 119.569 118.700 0.048 0.000 2.461 42 N HA -0.048 4.495 4.740 -0.328 0.000 0.188 42 N C 0.981 176.532 175.510 0.068 0.000 1.134 42 N CA 0.405 53.494 53.050 0.066 0.000 0.878 42 N CB 0.454 38.966 38.487 0.042 0.000 0.972 42 N HN 0.169 nan 8.380 nan 0.000 0.456 43 V N -0.761 119.187 119.914 0.055 0.000 2.996 43 V HA 0.298 4.221 4.120 -0.328 0.000 0.235 43 V C 0.507 176.648 176.094 0.078 0.000 1.205 43 V CA 0.547 62.881 62.300 0.057 0.000 1.225 43 V CB -0.016 31.827 31.823 0.033 0.000 0.995 43 V HN 0.312 nan 8.190 nan 0.000 0.484 44 M N 1.405 121.044 119.600 0.065 0.000 3.568 44 M HA 0.591 4.874 4.480 -0.328 0.000 0.386 44 M C -0.124 176.145 176.300 -0.051 0.000 1.765 44 M CA -0.427 54.907 55.300 0.058 0.000 0.568 44 M CB 0.366 32.993 32.600 0.045 0.000 1.428 44 M HN 0.164 nan 8.290 nan 0.000 0.493 45 G N 0.891 109.692 108.800 0.002 0.000 2.420 45 G HA2 0.560 4.323 3.960 -0.328 0.000 0.284 45 G HA3 0.560 4.323 3.960 -0.328 0.000 0.284 45 G C -1.016 173.829 174.900 -0.091 0.000 1.177 45 G CA -0.202 44.890 45.100 -0.013 0.000 0.841 45 G HN 0.627 nan 8.290 nan 0.000 0.527 46 H N 0.434 119.660 119.070 0.260 0.000 2.637 46 H HA 0.366 4.749 4.556 -0.288 0.000 0.363 46 H C -0.217 175.257 175.328 0.244 0.000 1.131 46 H CA -0.819 55.346 56.048 0.196 0.000 1.183 46 H CB 2.309 32.129 29.762 0.098 0.000 1.637 46 H HN 0.685 nan 8.280 nan 0.000 0.531 47 N N 0.426 119.362 118.700 0.393 0.000 2.545 47 N HA 0.258 4.801 4.740 -0.328 0.000 0.289 47 N C -1.390 174.430 175.510 0.517 0.000 1.279 47 N CA -0.948 52.336 53.050 0.391 0.000 0.824 47 N CB 1.649 40.313 38.487 0.296 0.000 1.395 47 N HN 0.606 nan 8.380 nan 0.000 0.526 48 W N 0.586 122.036 121.300 0.251 0.000 2.538 48 W HA 0.676 5.029 4.660 -0.511 0.000 0.322 48 W C -1.876 174.668 176.519 0.041 0.000 1.028 48 W CA -0.542 56.909 57.345 0.176 0.000 1.228 48 W CB 1.133 30.633 29.460 0.067 0.000 1.356 48 W HN 0.343 nan 8.180 nan 0.000 0.452 49 V N 7.382 126.917 119.914 -0.631 0.000 2.656 49 V HA 0.517 4.440 4.120 -0.328 0.000 0.307 49 V C -1.114 174.215 176.094 -1.275 0.000 1.051 49 V CA -1.055 60.785 62.300 -0.767 0.000 0.893 49 V CB 1.521 32.857 31.823 -0.812 0.000 0.999 49 V HN 0.399 nan 8.190 nan 0.000 0.426 50 L N 4.408 125.140 121.223 -0.818 0.000 2.341 50 L HA 0.938 5.081 4.340 -0.328 0.000 0.278 50 L C -0.036 176.705 176.870 -0.215 0.000 1.005 50 L CA 0.458 54.941 54.840 -0.595 0.000 0.818 50 L CB 1.886 43.621 42.059 -0.539 0.000 1.259 50 L HN 0.968 nan 8.230 nan 0.000 0.418 51 S N 0.978 116.691 115.700 0.022 0.000 2.656 51 S HA 0.695 4.968 4.470 -0.328 0.000 0.273 51 S C -0.362 174.376 174.600 0.230 0.000 1.168 51 S CA -0.185 58.106 58.200 0.152 0.000 0.817 51 S CB 0.963 64.300 63.200 0.229 0.000 1.146 51 S HN 0.895 nan 8.310 nan 0.000 0.475 52 T N -1.016 113.633 114.554 0.158 0.000 2.856 52 T HA 0.534 4.687 4.350 -0.328 0.000 0.306 52 T C 1.674 176.364 174.700 -0.017 0.000 1.062 52 T CA -0.137 61.959 62.100 -0.007 0.000 1.083 52 T CB 0.268 69.084 68.868 -0.087 0.000 0.984 52 T HN 1.398 nan 8.240 nan 0.000 0.542 53 A N 1.751 124.515 122.820 -0.092 0.000 1.940 53 A HA 0.116 4.239 4.320 -0.328 0.000 0.219 53 A C 2.669 180.204 177.584 -0.083 0.000 1.176 53 A CA 1.893 53.884 52.037 -0.076 0.000 0.631 53 A CB -1.523 17.423 19.000 -0.091 0.000 0.814 53 A HN 1.287 nan 8.150 nan 0.000 0.446 54 A N -0.595 122.176 122.820 -0.082 0.000 1.969 54 A HA -0.134 3.989 4.320 -0.328 0.000 0.218 54 A C 1.686 179.234 177.584 -0.060 0.000 1.169 54 A CA 1.784 53.779 52.037 -0.070 0.000 0.635 54 A CB -0.373 18.589 19.000 -0.063 0.000 0.810 54 A HN 0.426 nan 8.150 nan 0.000 0.445 55 D N -1.204 119.172 120.400 -0.041 0.000 2.348 55 D HA -0.001 4.442 4.640 -0.328 0.000 0.211 55 D C 1.738 178.010 176.300 -0.047 0.000 0.998 55 D CA 0.559 54.545 54.000 -0.022 0.000 0.873 55 D CB -0.126 40.685 40.800 0.019 0.000 0.925 55 D HN 0.553 nan 8.370 nan 0.000 0.524 56 M N 0.430 119.968 119.600 -0.102 0.000 2.082 56 M HA -0.319 3.964 4.480 -0.328 0.000 0.258 56 M C 2.110 178.197 176.300 -0.356 0.000 1.069 56 M CA 1.707 56.820 55.300 -0.313 0.000 1.102 56 M CB 0.104 32.438 32.600 -0.443 0.000 1.336 56 M HN -0.178 nan 8.290 nan 0.000 0.404 57 Q N 0.144 119.801 119.800 -0.237 0.000 2.061 57 Q HA -0.096 4.047 4.340 -0.328 0.000 0.204 57 Q C 1.878 177.798 176.000 -0.133 0.000 0.984 57 Q CA 2.512 58.200 55.803 -0.191 0.000 0.846 57 Q CB -1.008 27.650 28.738 -0.132 0.000 0.902 57 Q HN 0.663 nan 8.270 nan 0.000 0.421 58 G N -0.595 108.151 108.800 -0.090 0.000 2.418 58 G HA2 -0.196 3.567 3.960 -0.328 0.000 0.217 58 G HA3 -0.196 3.567 3.960 -0.328 0.000 0.217 58 G C 1.476 176.358 174.900 -0.029 0.000 1.158 58 G CA 0.961 46.033 45.100 -0.048 0.000 0.771 58 G HN 0.305 nan 8.290 nan 0.000 0.545 59 V N 0.556 120.460 119.914 -0.016 0.000 2.287 59 V HA -0.204 3.719 4.120 -0.328 0.000 0.248 59 V C 3.033 179.156 176.094 0.048 0.000 1.053 59 V CA 1.685 64.016 62.300 0.052 0.000 1.027 59 V CB -0.487 31.445 31.823 0.181 0.000 0.646 59 V HN 0.256 nan 8.190 nan 0.000 0.447 60 V N -0.376 119.512 119.914 -0.043 0.000 2.270 60 V HA -0.258 3.665 4.120 -0.328 0.000 0.245 60 V C 2.564 178.644 176.094 -0.022 0.000 1.043 60 V CA 2.627 64.899 62.300 -0.046 0.000 1.014 60 V CB -1.042 30.665 31.823 -0.194 0.000 0.645 60 V HN 0.603 nan 8.190 nan 0.000 0.447 61 T N -0.052 114.477 114.554 -0.043 0.000 2.684 61 T HA -0.208 3.945 4.350 -0.328 0.000 0.267 61 T C 1.624 176.324 174.700 0.001 0.000 1.036 61 T CA 1.869 63.954 62.100 -0.024 0.000 1.148 61 T CB -0.403 68.445 68.868 -0.033 0.000 0.863 61 T HN 0.488 nan 8.240 nan 0.000 0.436 62 D N 0.629 121.032 120.400 0.005 0.000 2.183 62 D HA 0.029 4.472 4.640 -0.328 0.000 0.203 62 D C 2.343 178.662 176.300 0.032 0.000 0.969 62 D CA 0.985 54.993 54.000 0.014 0.000 0.842 62 D CB -0.769 40.036 40.800 0.009 0.000 0.957 62 D HN 0.476 nan 8.370 nan 0.000 0.484 63 G N 0.829 109.659 108.800 0.050 0.000 2.404 63 G HA2 -0.232 3.531 3.960 -0.328 0.000 0.215 63 G HA3 -0.232 3.531 3.960 -0.328 0.000 0.215 63 G C 1.669 176.655 174.900 0.142 0.000 1.174 63 G CA 0.538 45.690 45.100 0.086 0.000 0.780 63 G HN 0.179 nan 8.290 nan 0.000 0.537 64 M N 0.936 120.610 119.600 0.123 0.000 2.108 64 M HA -0.041 4.242 4.480 -0.328 0.000 0.261 64 M C 3.012 179.397 176.300 0.141 0.000 1.066 64 M CA 1.500 56.895 55.300 0.159 0.000 1.107 64 M CB -0.274 32.351 32.600 0.042 0.000 1.356 64 M HN 0.306 nan 8.290 nan 0.000 0.406 65 A N -0.476 122.387 122.820 0.071 0.000 1.972 65 A HA -0.115 4.008 4.320 -0.328 0.000 0.219 65 A C 2.270 179.873 177.584 0.031 0.000 1.169 65 A CA 1.948 54.011 52.037 0.044 0.000 0.635 65 A CB -0.682 18.332 19.000 0.023 0.000 0.810 65 A HN 0.447 nan 8.150 nan 0.000 0.446 66 S N -1.155 114.561 115.700 0.028 0.000 2.423 66 S HA 0.334 4.607 4.470 -0.328 0.000 0.231 66 S C 1.241 175.807 174.600 -0.057 0.000 1.014 66 S CA 0.876 59.070 58.200 -0.010 0.000 0.965 66 S CB -0.584 62.608 63.200 -0.012 0.000 0.785 66 S HN 1.713 nan 8.310 nan 0.000 0.495 67 G N 0.701 109.468 108.800 -0.055 0.000 2.796 67 G HA2 -0.169 3.594 3.960 -0.328 0.000 0.571 67 G HA3 -0.169 3.594 3.960 -0.328 0.000 0.571 67 G C 0.148 174.638 174.900 -0.683 0.000 1.370 67 G CA -0.230 44.746 45.100 -0.206 0.000 0.856 67 G HN 0.299 nan 8.290 nan 0.000 0.538 68 L N 0.651 121.390 121.223 -0.808 0.000 2.079 68 L HA -0.018 4.125 4.340 -0.328 0.000 0.210 68 L C 2.743 179.365 176.870 -0.414 0.000 1.081 68 L CA 3.204 57.543 54.840 -0.835 0.000 0.752 68 L CB -0.658 41.206 42.059 -0.326 0.000 0.896 68 L HN 0.832 nan 8.230 nan 0.000 0.433 69 D N -0.950 119.298 120.400 -0.253 0.000 2.309 69 D HA -0.226 4.217 4.640 -0.328 0.000 0.212 69 D C 1.274 177.497 176.300 -0.127 0.000 0.968 69 D CA 1.159 55.073 54.000 -0.143 0.000 0.882 69 D CB -0.284 40.460 40.800 -0.093 0.000 0.918 69 D HN 0.423 nan 8.370 nan 0.000 0.503 70 K N -0.112 120.184 120.400 -0.173 0.000 2.478 70 K HA 0.068 4.191 4.320 -0.328 0.000 0.205 70 K C -0.550 175.979 176.600 -0.117 0.000 1.033 70 K CA -0.260 55.959 56.287 -0.115 0.000 1.091 70 K CB 0.719 33.168 32.500 -0.085 0.000 0.844 70 K HN -0.222 nan 8.250 nan 0.000 0.507 71 D N 0.341 120.635 120.400 -0.176 0.000 2.837 71 D HA -0.214 4.229 4.640 -0.328 0.000 0.230 71 D C -0.920 175.389 176.300 0.016 0.000 1.152 71 D CA 0.911 54.865 54.000 -0.077 0.000 0.736 71 D CB -1.351 39.472 40.800 0.039 0.000 1.084 71 D HN 0.379 nan 8.370 nan 0.000 0.429 72 Y N -3.247 117.049 120.300 -0.007 0.000 3.825 72 Y HA -0.285 4.069 4.550 -0.327 0.000 0.221 72 Y C 0.425 176.315 175.900 -0.018 0.000 1.195 72 Y CA 0.598 58.691 58.100 -0.013 0.000 1.699 72 Y CB -1.724 36.726 38.460 -0.016 0.000 1.531 72 Y HN 0.323 nan 8.280 nan 0.000 0.640 73 L N -0.147 121.098 121.223 0.036 0.000 2.401 73 L HA 0.389 4.533 4.340 -0.328 0.000 0.266 73 L C 0.255 177.108 176.870 -0.028 0.000 0.991 73 L CA -1.190 53.641 54.840 -0.015 0.000 0.818 73 L CB 2.151 44.129 42.059 -0.135 0.000 1.321 73 L HN 0.004 nan 8.230 nan 0.000 0.413 74 K N 3.367 123.758 120.400 -0.015 0.000 2.416 74 K HA 0.217 4.340 4.320 -0.328 0.000 0.283 74 K C -2.284 174.303 176.600 -0.022 0.000 1.037 74 K CA -1.248 55.032 56.287 -0.012 0.000 0.995 74 K CB 0.759 33.259 32.500 0.000 0.000 0.938 74 K HN 0.177 nan 8.250 nan 0.000 0.475 75 P HA -0.045 nan 4.420 nan 0.000 0.266 75 P C -0.822 176.480 177.300 0.004 0.000 1.195 75 P CA 0.410 63.506 63.100 -0.006 0.000 0.768 75 P CB 0.341 32.041 31.700 -0.001 0.000 0.838 76 D N 0.234 120.644 120.400 0.016 0.000 2.701 76 D HA -0.209 4.234 4.640 -0.328 0.000 0.235 76 D C -0.389 175.925 176.300 0.023 0.000 1.155 76 D CA 0.762 54.779 54.000 0.028 0.000 0.649 76 D CB -1.176 39.639 40.800 0.026 0.000 1.050 76 D HN 0.277 nan 8.370 nan 0.000 0.425 77 D N -0.690 119.719 120.400 0.015 0.000 2.338 77 D HA 0.106 4.549 4.640 -0.328 0.000 0.255 77 D C 1.248 177.566 176.300 0.030 0.000 1.237 77 D CA 0.559 54.569 54.000 0.015 0.000 0.883 77 D CB 0.659 41.460 40.800 0.002 0.000 1.087 77 D HN 0.213 nan 8.370 nan 0.000 0.485 78 S N 3.866 119.584 115.700 0.029 0.000 2.474 78 S HA -0.131 4.142 4.470 -0.328 0.000 0.235 78 S C 1.550 176.172 174.600 0.037 0.000 0.997 78 S CA 0.514 58.735 58.200 0.034 0.000 0.949 78 S CB 0.023 63.240 63.200 0.028 0.000 0.766 78 S HN 0.506 nan 8.310 nan 0.000 0.517 79 R N 0.508 121.031 120.500 0.037 0.000 2.275 79 R HA 0.226 4.369 4.340 -0.328 0.000 0.199 79 R C -0.300 176.032 176.300 0.053 0.000 0.989 79 R CA 0.190 56.318 56.100 0.045 0.000 1.016 79 R CB 0.006 30.332 30.300 0.044 0.000 0.918 79 R HN 0.275 nan 8.270 nan 0.000 0.473 80 V N 2.209 122.151 119.914 0.047 0.000 2.372 80 V HA 0.066 3.989 4.120 -0.328 0.000 0.261 80 V C 1.431 177.545 176.094 0.033 0.000 1.055 80 V CA 0.034 62.357 62.300 0.038 0.000 0.930 80 V CB 0.929 32.773 31.823 0.034 0.000 1.031 80 V HN 0.209 nan 8.190 nan 0.000 0.479 81 I N 3.484 124.039 120.570 -0.025 0.000 2.315 81 I HA 0.045 4.018 4.170 -0.328 0.000 0.248 81 I C 1.139 177.197 176.117 -0.099 0.000 1.117 81 I CA 1.422 62.672 61.300 -0.084 0.000 1.404 81 I CB 0.054 37.938 38.000 -0.194 0.000 1.071 81 I HN 0.712 nan 8.210 nan 0.000 0.419 82 A N -0.185 122.582 122.820 -0.089 0.000 2.605 82 A HA 0.678 4.801 4.320 -0.328 0.000 0.294 82 A C -1.336 176.342 177.584 0.156 0.000 1.062 82 A CA -0.490 51.558 52.037 0.017 0.000 0.682 82 A CB 0.925 19.892 19.000 -0.056 0.000 1.278 82 A HN 0.475 nan 8.150 nan 0.000 0.410 83 H N -1.505 117.651 119.070 0.143 0.000 3.064 83 H HA 0.748 5.103 4.556 -0.334 0.000 0.352 83 H C -0.192 175.264 175.328 0.213 0.000 1.260 83 H CA -0.145 56.006 56.048 0.172 0.000 1.160 83 H CB 0.761 30.558 29.762 0.059 0.000 1.879 83 H HN 0.913 nan 8.280 nan 0.000 0.544 84 T N -0.857 113.881 114.554 0.305 0.000 2.810 84 T HA 0.333 4.486 4.350 -0.328 0.000 0.277 84 T C 0.336 175.222 174.700 0.310 0.000 0.973 84 T CA -0.809 61.419 62.100 0.213 0.000 0.949 84 T CB 0.887 69.905 68.868 0.249 0.000 1.075 84 T HN 0.903 nan 8.240 nan 0.000 0.537 85 K N -0.200 120.330 120.400 0.216 0.000 2.117 85 K HA 0.485 4.608 4.320 -0.328 0.000 0.240 85 K C -0.427 176.307 176.600 0.222 0.000 1.031 85 K CA -1.003 55.414 56.287 0.217 0.000 0.909 85 K CB 0.271 32.857 32.500 0.143 0.000 1.097 85 K HN 0.444 nan 8.250 nan 0.000 0.492 86 L N 2.174 123.514 121.223 0.195 0.000 2.331 86 L HA 0.346 4.489 4.340 -0.328 0.000 0.278 86 L C -0.435 176.540 176.870 0.175 0.000 1.106 86 L CA -0.102 54.861 54.840 0.205 0.000 0.824 86 L CB 0.465 42.640 42.059 0.194 0.000 1.142 86 L HN 0.694 nan 8.230 nan 0.000 0.443 87 I N 1.509 122.203 120.570 0.207 0.000 2.689 87 I HA 0.905 4.878 4.170 -0.328 0.000 0.299 87 I C 0.066 176.297 176.117 0.191 0.000 1.059 87 I CA -0.669 60.740 61.300 0.181 0.000 1.055 87 I CB 1.986 40.106 38.000 0.200 0.000 1.243 87 I HN 0.612 nan 8.210 nan 0.000 0.425 88 G N 1.986 110.817 108.800 0.051 0.000 2.601 88 G HA2 0.508 4.271 3.960 -0.328 0.000 0.317 88 G HA3 0.508 4.271 3.960 -0.328 0.000 0.317 88 G C -0.431 174.212 174.900 -0.428 0.000 1.246 88 G CA -0.575 44.429 45.100 -0.160 0.000 1.012 88 G HN 0.953 nan 8.290 nan 0.000 0.494 89 S N -1.256 113.953 115.700 -0.818 0.000 2.552 89 S HA 0.391 4.664 4.470 -0.328 0.000 0.289 89 S C 1.473 175.961 174.600 -0.187 0.000 1.304 89 S CA 0.828 58.660 58.200 -0.612 0.000 1.063 89 S CB 0.696 63.656 63.200 -0.400 0.000 0.848 89 S HN 2.532 nan 8.310 nan 0.000 0.499 90 G N 2.122 110.887 108.800 -0.057 0.000 2.225 90 G HA2 -0.231 3.532 3.960 -0.328 0.000 0.254 90 G HA3 -0.231 3.532 3.960 -0.328 0.000 0.254 90 G C -0.107 174.800 174.900 0.011 0.000 0.988 90 G CA 0.357 45.452 45.100 -0.009 0.000 0.625 90 G HN 0.829 nan 8.290 nan 0.000 0.527 91 E N 0.398 120.609 120.200 0.018 0.000 2.280 91 E HA 0.683 4.836 4.350 -0.328 0.000 0.261 91 E C 0.305 176.953 176.600 0.079 0.000 1.088 91 E CA 0.152 56.578 56.400 0.043 0.000 0.915 91 E CB 1.011 30.736 29.700 0.043 0.000 1.141 91 E HN 0.685 nan 8.360 nan 0.000 0.433 92 K N 1.205 121.645 120.400 0.067 0.000 2.551 92 K HA 0.501 4.624 4.320 -0.328 0.000 0.269 92 K C -1.812 174.821 176.600 0.055 0.000 0.949 92 K CA -0.810 55.516 56.287 0.065 0.000 0.849 92 K CB 2.121 34.643 32.500 0.036 0.000 1.411 92 K HN 0.606 nan 8.250 nan 0.000 0.432 93 D N -0.552 119.879 120.400 0.052 0.000 2.736 93 D HA 0.621 5.064 4.640 -0.328 0.000 0.223 93 D C -1.092 175.208 176.300 -0.001 0.000 1.231 93 D CA 0.082 54.104 54.000 0.037 0.000 0.818 93 D CB 2.201 43.045 40.800 0.073 0.000 1.587 93 D HN 0.464 nan 8.370 nan 0.000 0.463 94 S N 0.492 116.174 115.700 -0.029 0.000 2.566 94 S HA 0.786 5.059 4.470 -0.328 0.000 0.298 94 S C -1.296 173.265 174.600 -0.065 0.000 1.083 94 S CA -0.749 57.402 58.200 -0.082 0.000 0.978 94 S CB 1.958 65.094 63.200 -0.106 0.000 1.073 94 S HN 0.389 nan 8.310 nan 0.000 0.491 95 V N 2.060 121.920 119.914 -0.090 0.000 2.841 95 V HA 0.737 4.660 4.120 -0.328 0.000 0.310 95 V C -1.093 174.975 176.094 -0.044 0.000 1.090 95 V CA -0.101 62.183 62.300 -0.027 0.000 0.930 95 V CB 2.290 34.154 31.823 0.069 0.000 1.014 95 V HN 0.940 nan 8.190 nan 0.000 0.425 96 T N 7.269 121.816 114.554 -0.011 0.000 2.841 96 T HA 0.786 4.939 4.350 -0.328 0.000 0.283 96 T C -0.958 173.789 174.700 0.079 0.000 1.000 96 T CA -0.148 61.907 62.100 -0.075 0.000 0.977 96 T CB 1.173 69.968 68.868 -0.121 0.000 0.979 96 T HN 0.741 nan 8.240 nan 0.000 0.446 97 F N -0.674 119.288 119.950 0.020 0.000 2.626 97 F HA 0.698 5.019 4.527 -0.344 0.000 0.311 97 F C -0.924 174.903 175.800 0.044 0.000 1.088 97 F CA -1.403 56.622 58.000 0.041 0.000 0.949 97 F CB 0.940 39.983 39.000 0.071 0.000 1.322 97 F HN 0.215 nan 8.300 nan 0.000 0.461 98 D N 1.690 122.220 120.400 0.216 0.000 2.351 98 D HA 0.181 4.624 4.640 -0.328 0.000 0.251 98 D C 1.200 177.612 176.300 0.186 0.000 1.137 98 D CA -0.110 53.955 54.000 0.108 0.000 0.879 98 D CB 2.305 43.164 40.800 0.099 0.000 1.181 98 D HN 0.491 nan 8.370 nan 0.000 0.448 99 V N 2.458 122.407 119.914 0.059 0.000 2.720 99 V HA -0.233 3.690 4.120 -0.328 0.000 0.256 99 V C 2.359 178.503 176.094 0.082 0.000 1.082 99 V CA 1.948 64.295 62.300 0.078 0.000 1.101 99 V CB -0.597 31.227 31.823 0.001 0.000 0.693 99 V HN 0.622 nan 8.190 nan 0.000 0.479 100 S N -0.233 115.511 115.700 0.072 0.000 2.469 100 S HA -0.176 4.097 4.470 -0.328 0.000 0.238 100 S C 1.767 176.411 174.600 0.073 0.000 0.998 100 S CA 0.863 59.100 58.200 0.062 0.000 0.957 100 S CB -0.356 62.875 63.200 0.051 0.000 0.764 100 S HN 0.573 nan 8.310 nan 0.000 0.514 101 K N 0.692 121.152 120.400 0.099 0.000 2.365 101 K HA 0.211 4.335 4.320 -0.328 0.000 0.199 101 K C 0.408 177.021 176.600 0.022 0.000 1.045 101 K CA 0.292 56.623 56.287 0.072 0.000 0.962 101 K CB -0.267 32.284 32.500 0.084 0.000 0.759 101 K HN 0.485 nan 8.250 nan 0.000 0.469 102 L N 1.254 122.474 121.223 -0.004 0.000 2.322 102 L HA 0.228 4.371 4.340 -0.328 0.000 0.279 102 L C 0.061 176.987 176.870 0.093 0.000 1.036 102 L CA -0.757 54.037 54.840 -0.077 0.000 0.807 102 L CB 1.574 43.497 42.059 -0.226 0.000 1.226 102 L HN -0.231 nan 8.230 nan 0.000 0.433 103 K N 0.875 121.418 120.400 0.239 0.000 2.328 103 K HA 0.726 4.849 4.320 -0.328 0.000 0.246 103 K C -0.379 176.325 176.600 0.173 0.000 0.955 103 K CA -0.148 56.243 56.287 0.174 0.000 0.817 103 K CB 1.730 34.321 32.500 0.151 0.000 1.208 103 K HN 0.729 nan 8.250 nan 0.000 0.432 104 E N -0.220 120.041 120.200 0.101 0.000 2.373 104 E HA 0.446 4.599 4.350 -0.328 0.000 0.267 104 E C 1.316 177.949 176.600 0.055 0.000 1.032 104 E CA 0.020 56.465 56.400 0.076 0.000 0.889 104 E CB -0.139 29.590 29.700 0.049 0.000 0.984 104 E HN 2.208 nan 8.360 nan 0.000 0.425 105 G N 0.759 109.582 108.800 0.039 0.000 2.205 105 G HA2 -0.235 3.528 3.960 -0.328 0.000 0.261 105 G HA3 -0.235 3.528 3.960 -0.328 0.000 0.261 105 G C 0.519 175.398 174.900 -0.035 0.000 0.980 105 G CA 0.698 45.801 45.100 0.005 0.000 0.632 105 G HN 0.933 nan 8.290 nan 0.000 0.533 106 E N 0.805 120.973 120.200 -0.054 0.000 2.283 106 E HA 0.651 4.804 4.350 -0.328 0.000 0.267 106 E C 0.306 176.699 176.600 -0.346 0.000 1.045 106 E CA -0.365 55.894 56.400 -0.236 0.000 0.884 106 E CB 0.463 29.957 29.700 -0.343 0.000 1.106 106 E HN 0.436 nan 8.360 nan 0.000 0.408 107 Q N 2.126 121.668 119.800 -0.429 0.000 2.293 107 Q HA 0.368 4.512 4.340 -0.328 0.000 0.261 107 Q C -1.176 174.518 176.000 -0.510 0.000 0.960 107 Q CA -0.671 54.940 55.803 -0.320 0.000 0.882 107 Q CB 1.457 30.099 28.738 -0.160 0.000 1.275 107 Q HN 0.496 nan 8.270 nan 0.000 0.445 108 Y N 1.195 121.506 120.300 0.019 0.000 2.468 108 Y HA 0.540 4.891 4.550 -0.332 0.000 0.342 108 Y C -0.022 175.903 175.900 0.042 0.000 1.021 108 Y CA -0.922 57.194 58.100 0.026 0.000 1.079 108 Y CB 1.490 39.967 38.460 0.028 0.000 1.226 108 Y HN 0.378 nan 8.280 nan 0.000 0.460 109 M N 3.933 123.654 119.600 0.203 0.000 2.464 109 M HA 0.393 4.676 4.480 -0.328 0.000 0.308 109 M C -1.053 175.335 176.300 0.147 0.000 1.127 109 M CA -0.860 54.521 55.300 0.134 0.000 0.913 109 M CB 1.803 34.454 32.600 0.085 0.000 1.689 109 M HN 0.662 nan 8.290 nan 0.000 0.445 110 F N 1.631 121.557 119.950 -0.039 0.000 2.470 110 F HA 0.977 5.258 4.527 -0.410 0.000 0.329 110 F C -1.091 174.636 175.800 -0.121 0.000 1.072 110 F CA -1.083 56.637 58.000 -0.466 0.000 0.989 110 F CB 1.207 39.742 39.000 -0.775 0.000 1.193 110 F HN 0.528 nan 8.300 nan 0.000 0.481 111 F N -0.006 119.828 119.950 -0.193 0.000 2.770 111 F HA 0.494 4.824 4.527 -0.329 0.000 0.313 111 F C -1.637 174.307 175.800 0.240 0.000 1.154 111 F CA -2.014 56.027 58.000 0.069 0.000 0.923 111 F CB 0.363 39.330 39.000 -0.056 0.000 1.301 111 F HN 0.847 nan 8.300 nan 0.000 0.449 112 C N 2.501 122.093 119.300 0.488 0.000 2.273 112 C HA 0.567 4.830 4.460 -0.328 0.000 0.328 112 C C 1.706 176.855 174.990 0.266 0.000 1.275 112 C CA 0.468 59.675 59.018 0.316 0.000 1.704 112 C CB -0.097 27.722 27.740 0.132 0.000 2.326 112 C HN 1.050 nan 8.230 nan 0.000 0.517 113 S N 5.727 121.564 115.700 0.227 0.000 2.368 113 S HA -0.041 4.232 4.470 -0.328 0.000 0.224 113 S C -0.663 173.907 174.600 -0.050 0.000 1.029 113 S CA 1.535 59.857 58.200 0.202 0.000 0.988 113 S CB -1.314 62.015 63.200 0.215 0.000 0.838 113 S HN 0.806 nan 8.310 nan 0.000 0.462 114 P HA -0.012 nan 4.420 nan 0.000 0.226 114 P C 0.201 177.157 177.300 -0.574 0.000 1.153 114 P CA 1.247 63.940 63.100 -0.679 0.000 0.777 114 P CB -0.358 30.611 31.700 -1.218 0.000 0.794 115 H N -1.886 117.141 119.070 -0.072 0.000 2.784 115 H HA 0.175 4.529 4.556 -0.337 0.000 0.273 115 H C 2.073 177.371 175.328 -0.049 0.000 1.112 115 H CA -0.297 55.715 56.048 -0.060 0.000 1.162 115 H CB 0.297 30.032 29.762 -0.045 0.000 1.586 115 H HN -0.038 nan 8.280 nan 0.000 0.548 116 Q N 1.243 121.076 119.800 0.055 0.000 2.124 116 Q HA -0.099 4.044 4.340 -0.328 0.000 0.202 116 Q C 2.161 178.140 176.000 -0.036 0.000 0.977 116 Q CA 1.674 57.487 55.803 0.017 0.000 0.850 116 Q CB -0.247 28.465 28.738 -0.043 0.000 0.901 116 Q HN 0.616 nan 8.270 nan 0.000 0.429 117 G N 0.025 108.801 108.800 -0.039 0.000 2.470 117 G HA2 -0.104 3.659 3.960 -0.328 0.000 0.220 117 G HA3 -0.104 3.659 3.960 -0.328 0.000 0.220 117 G C 1.203 176.089 174.900 -0.023 0.000 1.121 117 G CA 0.755 45.828 45.100 -0.043 0.000 0.766 117 G HN 0.454 nan 8.290 nan 0.000 0.553 118 A N -0.629 122.192 122.820 0.001 0.000 2.345 118 A HA 0.526 4.649 4.320 -0.328 0.000 0.225 118 A C 1.767 179.341 177.584 -0.018 0.000 1.243 118 A CA 1.079 53.115 52.037 -0.002 0.000 0.875 118 A CB -0.256 18.754 19.000 0.017 0.000 0.929 118 A HN 1.472 nan 8.150 nan 0.000 0.502 119 G N -1.316 107.472 108.800 -0.019 0.000 2.179 119 G HA2 -0.225 3.538 3.960 -0.328 0.000 0.220 119 G HA3 -0.225 3.538 3.960 -0.328 0.000 0.220 119 G C 0.289 175.183 174.900 -0.011 0.000 0.990 119 G CA 0.155 45.241 45.100 -0.023 0.000 0.646 119 G HN 0.498 nan 8.290 nan 0.000 0.517 120 M N 1.695 121.290 119.600 -0.008 0.000 3.237 120 M HA 0.430 4.713 4.480 -0.328 0.000 0.266 120 M C 0.476 176.868 176.300 0.153 0.000 1.456 120 M CA 0.242 55.526 55.300 -0.027 0.000 1.593 120 M CB -0.432 32.056 32.600 -0.188 0.000 1.129 120 M HN 0.415 nan 8.290 nan 0.000 0.547 121 K N 1.692 122.167 120.400 0.126 0.000 2.578 121 K HA 0.957 5.081 4.320 -0.328 0.000 0.287 121 K C -1.035 175.353 176.600 -0.353 0.000 1.010 121 K CA -1.142 55.115 56.287 -0.050 0.000 0.889 121 K CB 1.577 34.042 32.500 -0.058 0.000 1.514 121 K HN 0.391 nan 8.250 nan 0.000 0.424 122 G N -0.010 108.261 108.800 -0.881 0.000 2.488 122 G HA2 0.448 4.211 3.960 -0.328 0.000 0.301 122 G HA3 0.448 4.211 3.960 -0.328 0.000 0.301 122 G C -1.302 173.264 174.900 -0.557 0.000 1.339 122 G CA -0.410 44.258 45.100 -0.719 0.000 0.803 122 G HN 0.831 nan 8.290 nan 0.000 0.482 123 T N -1.799 112.730 114.554 -0.042 0.000 2.934 123 T HA 0.727 4.880 4.350 -0.328 0.000 0.283 123 T C -0.337 174.591 174.700 0.379 0.000 1.005 123 T CA -0.610 61.566 62.100 0.128 0.000 1.041 123 T CB 1.880 70.811 68.868 0.105 0.000 1.042 123 T HN 0.982 nan 8.240 nan 0.000 0.505 124 L N 1.283 122.705 121.223 0.330 0.000 2.381 124 L HA 0.695 4.838 4.340 -0.328 0.000 0.274 124 L C -1.082 175.914 176.870 0.210 0.000 0.988 124 L CA -0.269 54.742 54.840 0.285 0.000 0.824 124 L CB 2.113 44.355 42.059 0.304 0.000 1.263 124 L HN 0.931 nan 8.230 nan 0.000 0.410 125 T N 5.013 119.638 114.554 0.118 0.000 2.916 125 T HA 0.466 4.619 4.350 -0.328 0.000 0.298 125 T C -0.390 174.329 174.700 0.031 0.000 1.031 125 T CA -0.514 61.649 62.100 0.105 0.000 0.993 125 T CB 1.664 70.583 68.868 0.085 0.000 1.045 125 T HN 0.411 nan 8.240 nan 0.000 0.454 126 L N 2.421 123.672 121.223 0.046 0.000 2.439 126 L HA 0.613 4.756 4.340 -0.328 0.000 0.269 126 L C 0.705 177.582 176.870 0.012 0.000 1.179 126 L CA 0.128 54.971 54.840 0.006 0.000 0.828 126 L CB 0.133 42.210 42.059 0.030 0.000 1.106 126 L HN 0.861 nan 8.230 nan 0.000 0.467 127 K N 0.000 120.397 120.400 -0.005 0.000 2.780 127 K HA 0.000 4.123 4.320 -0.328 0.000 0.191 127 K CA 0.000 56.290 56.287 0.005 0.000 0.838 127 K CB 0.000 32.503 32.500 0.005 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543