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 2hx9_1_A DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEXEQYMFFC 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 0.000 173.788 174.090 -0.504 0.000 1.270 3 c CA 0.000 56.302 56.329 -0.045 0.000 1.963 3 c CB 0.000 42.480 42.510 -0.051 0.000 2.134 4 S N -0.218 115.164 115.700 -0.529 0.000 2.579 4 S HA 0.878 5.160 4.470 -0.313 0.000 0.272 4 S C -1.609 172.669 174.600 -0.538 0.000 1.141 4 S CA -0.330 57.392 58.200 -0.798 0.000 0.843 4 S CB 2.049 64.965 63.200 -0.473 0.000 1.122 4 S HN 0.520 nan 8.310 nan 0.000 0.468 5 V N 2.332 121.917 119.914 -0.548 0.000 2.888 5 V HA 0.570 4.502 4.120 -0.313 0.000 0.309 5 V C -1.920 173.994 176.094 -0.299 0.000 1.114 5 V CA -0.697 61.438 62.300 -0.275 0.000 0.940 5 V CB 2.229 33.985 31.823 -0.112 0.000 1.021 5 V HN 0.931 nan 8.190 nan 0.000 0.426 6 D N 5.921 126.202 120.400 -0.200 0.000 2.233 6 D HA 0.616 5.068 4.640 -0.313 0.000 0.240 6 D C -0.461 175.752 176.300 -0.144 0.000 1.074 6 D CA 0.319 54.217 54.000 -0.171 0.000 0.838 6 D CB 1.697 42.432 40.800 -0.109 0.000 1.124 6 D HN 0.505 nan 8.370 nan 0.000 0.475 7 I N 1.449 121.927 120.570 -0.153 0.000 2.545 7 I HA 0.254 4.236 4.170 -0.313 0.000 0.292 7 I C -0.157 175.982 176.117 0.037 0.000 1.040 7 I CA -0.860 60.386 61.300 -0.091 0.000 1.068 7 I CB 1.968 39.817 38.000 -0.253 0.000 1.251 7 I HN -0.024 nan 8.210 nan 0.000 0.424 8 Q N 3.288 123.156 119.800 0.114 0.000 2.312 8 Q HA 0.626 4.778 4.340 -0.313 0.000 0.263 8 Q C -0.200 175.920 176.000 0.199 0.000 0.995 8 Q CA -0.728 55.161 55.803 0.143 0.000 0.853 8 Q CB 2.689 31.487 28.738 0.100 0.000 1.300 8 Q HN 0.846 nan 8.270 nan 0.000 0.448 9 G N 1.918 110.774 108.800 0.093 0.000 2.417 9 G HA2 0.422 4.194 3.960 -0.313 0.000 0.320 9 G HA3 0.422 4.194 3.960 -0.313 0.000 0.320 9 G C -0.695 174.050 174.900 -0.258 0.000 1.204 9 G CA -0.468 44.465 45.100 -0.278 0.000 0.923 9 G HN 0.652 nan 8.290 nan 0.000 0.466 10 N N 0.506 119.084 118.700 -0.203 0.000 2.671 10 N HA 0.277 4.829 4.740 -0.313 0.000 0.303 10 N C 0.158 175.718 175.510 0.083 0.000 1.277 10 N CA -0.983 52.064 53.050 -0.005 0.000 0.933 10 N CB 0.892 39.391 38.487 0.020 0.000 1.190 10 N HN 0.148 nan 8.380 nan 0.000 0.600 11 D N -1.108 119.369 120.400 0.128 0.000 2.350 11 D HA -0.057 4.395 4.640 -0.313 0.000 0.216 11 D C 0.313 176.625 176.300 0.019 0.000 0.968 11 D CA 1.042 55.110 54.000 0.113 0.000 0.894 11 D CB -0.049 40.813 40.800 0.104 0.000 0.909 11 D HN 0.495 nan 8.370 nan 0.000 0.520 12 Q N -0.661 119.130 119.800 -0.014 0.000 2.222 12 Q HA 0.292 4.444 4.340 -0.313 0.000 0.206 12 Q C 0.372 176.301 176.000 -0.119 0.000 0.877 12 Q CA -0.147 55.622 55.803 -0.056 0.000 0.958 12 Q CB -0.127 28.589 28.738 -0.036 0.000 1.075 12 Q HN 0.151 nan 8.270 nan 0.000 0.483 13 M N -0.171 119.324 119.600 -0.175 0.000 2.360 13 M HA -0.305 3.987 4.480 -0.313 0.000 0.202 13 M C -1.013 175.101 176.300 -0.310 0.000 0.390 13 M CA 0.831 55.948 55.300 -0.306 0.000 0.470 13 M CB -1.926 30.470 32.600 -0.341 0.000 1.637 13 M HN 0.241 nan 8.290 nan 0.000 0.885 14 Q N -0.373 119.249 119.800 -0.296 0.000 2.353 14 Q HA 0.718 4.870 4.340 -0.313 0.000 0.268 14 Q C -0.655 175.204 176.000 -0.234 0.000 1.045 14 Q CA -0.776 54.904 55.803 -0.206 0.000 0.811 14 Q CB 1.756 30.455 28.738 -0.066 0.000 1.305 14 Q HN 0.169 nan 8.270 nan 0.000 0.447 15 F N 1.816 121.760 119.950 -0.011 0.000 2.382 15 F HA 0.107 4.775 4.527 0.235 0.000 0.331 15 F C 1.449 177.292 175.800 0.072 0.000 1.121 15 F CA -0.703 57.333 58.000 0.060 0.000 1.183 15 F CB 0.544 39.691 39.000 0.246 0.000 1.207 15 F HN 0.588 nan 8.300 nan 0.000 0.555 16 N N -0.423 118.446 118.700 0.282 0.000 2.313 16 N HA 0.011 4.563 4.740 -0.313 0.000 0.207 16 N C -0.254 175.353 175.510 0.162 0.000 1.141 16 N CA 0.147 53.299 53.050 0.170 0.000 0.830 16 N CB 0.268 38.821 38.487 0.109 0.000 1.008 16 N HN 0.521 nan 8.380 nan 0.000 0.481 17 T N 0.031 114.724 114.554 0.231 0.000 2.923 17 T HA 0.380 4.542 4.350 -0.313 0.000 0.311 17 T C -0.992 173.942 174.700 0.389 0.000 1.183 17 T CA -0.709 61.524 62.100 0.221 0.000 1.020 17 T CB 0.811 69.757 68.868 0.129 0.000 1.165 17 T HN 0.306 nan 8.240 nan 0.000 0.482 18 N N 1.629 120.528 118.700 0.330 0.000 2.194 18 N HA 0.504 5.056 4.740 -0.313 0.000 0.231 18 N C -0.548 175.155 175.510 0.321 0.000 1.247 18 N CA -0.371 52.888 53.050 0.347 0.000 0.884 18 N CB 1.164 39.750 38.487 0.166 0.000 1.146 18 N HN 0.632 nan 8.380 nan 0.000 0.516 19 A N 0.556 123.594 122.820 0.363 0.000 2.442 19 A HA 0.618 4.750 4.320 -0.313 0.000 0.284 19 A C -1.275 176.464 177.584 0.259 0.000 1.058 19 A CA -0.616 51.607 52.037 0.309 0.000 0.738 19 A CB 0.655 19.756 19.000 0.168 0.000 1.242 19 A HN 0.217 nan 8.150 nan 0.000 0.421 20 I N 1.918 122.660 120.570 0.286 0.000 2.359 20 I HA 0.406 4.388 4.170 -0.313 0.000 0.294 20 I C 0.010 176.163 176.117 0.061 0.000 0.987 20 I CA -0.223 61.152 61.300 0.124 0.000 1.225 20 I CB 2.206 40.242 38.000 0.059 0.000 1.366 20 I HN 0.537 nan 8.210 nan 0.000 0.466 21 T N 5.777 120.338 114.554 0.012 0.000 2.770 21 T HA 0.382 4.544 4.350 -0.313 0.000 0.283 21 T C -0.221 174.395 174.700 -0.139 0.000 0.988 21 T CA -0.423 61.659 62.100 -0.030 0.000 0.957 21 T CB 1.327 70.201 68.868 0.011 0.000 0.930 21 T HN 0.168 nan 8.240 nan 0.000 0.443 22 V N 4.387 124.148 119.914 -0.255 0.000 2.364 22 V HA 0.212 4.144 4.120 -0.313 0.000 0.272 22 V C 0.703 176.711 176.094 -0.143 0.000 1.036 22 V CA -0.971 61.089 62.300 -0.401 0.000 0.880 22 V CB 1.183 32.637 31.823 -0.614 0.000 0.991 22 V HN 0.857 nan 8.190 nan 0.000 0.460 23 D N 4.578 124.946 120.400 -0.052 0.000 2.458 23 D HA 0.065 4.517 4.640 -0.313 0.000 0.243 23 D C 1.257 177.548 176.300 -0.016 0.000 1.146 23 D CA 0.588 54.582 54.000 -0.011 0.000 0.877 23 D CB 1.384 42.195 40.800 0.019 0.000 1.176 23 D HN 0.666 nan 8.370 nan 0.000 0.461 24 K N 2.112 122.507 120.400 -0.008 0.000 2.211 24 K HA -0.181 3.952 4.320 -0.313 0.000 0.204 24 K C 2.023 178.623 176.600 0.000 0.000 1.047 24 K CA 1.988 58.274 56.287 -0.002 0.000 0.935 24 K CB -0.914 31.589 32.500 0.006 0.000 0.728 24 K HN 0.627 nan 8.250 nan 0.000 0.452 25 S N -0.595 115.106 115.700 0.002 0.000 2.481 25 S HA -0.005 4.277 4.470 -0.313 0.000 0.231 25 S C 1.165 175.764 174.600 -0.001 0.000 0.996 25 S CA 0.283 58.483 58.200 0.001 0.000 0.942 25 S CB -1.170 62.031 63.200 0.001 0.000 0.768 25 S HN 0.528 nan 8.310 nan 0.000 0.520 26 c N 2.857 121.459 118.600 0.003 0.000 2.633 26 c HA 0.267 4.649 4.570 -0.313 0.000 0.415 26 c C 1.834 175.915 174.090 -0.015 0.000 1.393 26 c CA -0.291 56.040 56.329 0.002 0.000 1.700 26 c CB -0.095 42.440 42.510 0.043 0.000 2.541 26 c HN 0.648 nan 8.230 nan 0.000 0.603 27 K N 1.352 121.737 120.400 -0.025 0.000 2.076 27 K HA -0.013 4.119 4.320 -0.313 0.000 0.204 27 K C 0.715 177.283 176.600 -0.053 0.000 1.051 27 K CA 1.245 57.514 56.287 -0.029 0.000 0.949 27 K CB 0.173 32.656 32.500 -0.027 0.000 0.726 27 K HN 0.766 nan 8.250 nan 0.000 0.443 28 Q N -0.908 118.840 119.800 -0.085 0.000 2.399 28 Q HA 0.334 4.486 4.340 -0.313 0.000 0.276 28 Q C -1.567 174.316 176.000 -0.195 0.000 1.098 28 Q CA -0.916 54.790 55.803 -0.162 0.000 0.827 28 Q CB 2.159 30.808 28.738 -0.149 0.000 1.386 28 Q HN 0.013 nan 8.270 nan 0.000 0.443 29 F N 0.183 119.745 119.950 -0.647 0.000 2.556 29 F HA 0.489 4.813 4.527 -0.338 0.000 0.314 29 F C -1.064 174.352 175.800 -0.640 0.000 1.106 29 F CA -0.259 57.346 58.000 -0.658 0.000 0.911 29 F CB 2.225 40.740 39.000 -0.807 0.000 1.190 29 F HN 0.338 nan 8.300 nan 0.000 0.448 30 T N 4.991 118.918 114.554 -1.045 0.000 2.824 30 T HA 0.564 4.726 4.350 -0.313 0.000 0.282 30 T C -1.172 173.041 174.700 -0.811 0.000 0.993 30 T CA -0.574 61.114 62.100 -0.686 0.000 0.967 30 T CB 1.627 70.209 68.868 -0.478 0.000 0.960 30 T HN 0.335 nan 8.240 nan 0.000 0.441 31 V N 4.595 124.167 119.914 -0.570 0.000 2.370 31 V HA 0.395 4.327 4.120 -0.313 0.000 0.283 31 V C -0.225 175.598 176.094 -0.452 0.000 1.023 31 V CA -1.001 60.903 62.300 -0.660 0.000 0.857 31 V CB 1.257 32.390 31.823 -1.150 0.000 0.985 31 V HN 0.776 nan 8.190 nan 0.000 0.443 32 N N 4.731 123.206 118.700 -0.376 0.000 2.546 32 N HA 0.361 4.913 4.740 -0.313 0.000 0.238 32 N C -0.800 174.604 175.510 -0.177 0.000 0.984 32 N CA -0.419 52.494 53.050 -0.229 0.000 0.935 32 N CB 2.044 40.418 38.487 -0.188 0.000 1.122 32 N HN 0.494 nan 8.380 nan 0.000 0.510 33 L N 2.265 123.422 121.223 -0.109 0.000 2.292 33 L HA 0.443 4.595 4.340 -0.313 0.000 0.284 33 L C 0.334 177.244 176.870 0.067 0.000 1.065 33 L CA 0.017 54.856 54.840 -0.003 0.000 0.806 33 L CB 0.866 42.983 42.059 0.096 0.000 1.175 33 L HN 0.540 nan 8.230 nan 0.000 0.431 34 S N 2.669 118.433 115.700 0.107 0.000 2.740 34 S HA 0.583 4.865 4.470 -0.313 0.000 0.300 34 S C -0.929 173.815 174.600 0.241 0.000 1.147 34 S CA -0.642 57.647 58.200 0.148 0.000 0.871 34 S CB 1.508 64.764 63.200 0.094 0.000 1.173 34 S HN 0.753 nan 8.310 nan 0.000 0.510 35 H N 1.147 120.292 119.070 0.126 0.000 2.651 35 H HA 0.514 4.895 4.556 -0.291 0.000 0.252 35 H C -3.245 172.149 175.328 0.110 0.000 1.365 35 H CA -1.958 54.188 56.048 0.164 0.000 1.539 35 H CB 0.648 30.516 29.762 0.177 0.000 1.621 35 H HN 0.359 nan 8.280 nan 0.000 0.526 36 P HA 0.381 nan 4.420 nan 0.000 0.269 36 P C 0.461 177.943 177.300 0.303 0.000 1.217 36 P CA 1.055 64.288 63.100 0.222 0.000 0.783 36 P CB 0.961 32.745 31.700 0.141 0.000 0.898 37 G N 0.863 109.758 108.800 0.158 0.000 2.331 37 G HA2 -0.006 3.766 3.960 -0.313 0.000 0.479 37 G HA3 -0.006 3.766 3.960 -0.313 0.000 0.479 37 G C -0.823 174.099 174.900 0.037 0.000 1.262 37 G CA -0.376 44.800 45.100 0.127 0.000 1.029 37 G HN 0.553 nan 8.290 nan 0.000 0.487 38 N N -0.548 118.162 118.700 0.017 0.000 2.595 38 N HA 0.433 4.985 4.740 -0.313 0.000 0.291 38 N C -0.813 174.679 175.510 -0.029 0.000 1.706 38 N CA -0.096 52.944 53.050 -0.017 0.000 0.867 38 N CB -0.071 38.417 38.487 0.003 0.000 1.414 38 N HN 0.593 nan 8.380 nan 0.000 0.492 39 L N 0.833 122.019 121.223 -0.062 0.000 2.381 39 L HA 0.714 4.867 4.340 -0.313 0.000 0.268 39 L C -2.239 174.565 176.870 -0.109 0.000 0.997 39 L CA -1.924 52.887 54.840 -0.048 0.000 0.818 39 L CB 2.672 44.736 42.059 0.008 0.000 1.310 39 L HN 0.012 nan 8.230 nan 0.000 0.416 40 P HA 0.089 nan 4.420 nan 0.000 0.276 40 P C -0.098 177.186 177.300 -0.027 0.000 1.261 40 P CA -0.603 62.462 63.100 -0.058 0.000 0.800 40 P CB 1.145 32.831 31.700 -0.024 0.000 1.066 41 K N 1.632 122.026 120.400 -0.008 0.000 2.152 41 K HA -0.183 3.949 4.320 -0.313 0.000 0.206 41 K C 1.292 177.937 176.600 0.076 0.000 1.048 41 K CA 1.810 58.123 56.287 0.044 0.000 0.933 41 K CB -0.431 32.100 32.500 0.052 0.000 0.721 41 K HN 0.393 nan 8.250 nan 0.000 0.447 42 N N 0.114 118.847 118.700 0.055 0.000 2.449 42 N HA -0.056 4.496 4.740 -0.313 0.000 0.191 42 N C 0.953 176.508 175.510 0.075 0.000 1.161 42 N CA 0.502 53.595 53.050 0.071 0.000 0.863 42 N CB 0.568 39.081 38.487 0.044 0.000 0.980 42 N HN 0.108 nan 8.380 nan 0.000 0.458 43 V N -0.639 119.315 119.914 0.066 0.000 2.948 43 V HA 0.301 4.233 4.120 -0.313 0.000 0.234 43 V C 0.391 176.536 176.094 0.084 0.000 1.205 43 V CA 0.533 62.871 62.300 0.064 0.000 1.234 43 V CB 0.020 31.865 31.823 0.037 0.000 1.020 43 V HN 0.325 nan 8.190 nan 0.000 0.491 44 M N 1.429 121.073 119.600 0.073 0.000 2.720 44 M HA 0.633 4.925 4.480 -0.313 0.000 0.250 44 M C -0.223 176.080 176.300 0.004 0.000 1.280 44 M CA -0.348 54.990 55.300 0.063 0.000 0.579 44 M CB 0.477 33.096 32.600 0.032 0.000 1.469 44 M HN 0.157 nan 8.290 nan 0.000 0.416 45 G N 1.364 110.198 108.800 0.057 0.000 2.400 45 G HA2 0.582 4.354 3.960 -0.313 0.000 0.301 45 G HA3 0.582 4.354 3.960 -0.313 0.000 0.301 45 G C -1.099 173.792 174.900 -0.015 0.000 1.154 45 G CA -0.259 44.873 45.100 0.054 0.000 0.852 45 G HN 0.656 nan 8.290 nan 0.000 0.511 46 H N 0.407 119.637 119.070 0.266 0.000 2.637 46 H HA 0.393 4.790 4.556 -0.265 0.000 0.363 46 H C -0.131 175.349 175.328 0.254 0.000 1.131 46 H CA -0.785 55.383 56.048 0.201 0.000 1.183 46 H CB 2.359 32.169 29.762 0.079 0.000 1.637 46 H HN 0.699 nan 8.280 nan 0.000 0.531 47 N N 0.465 119.414 118.700 0.415 0.000 2.890 47 N HA 0.293 4.845 4.740 -0.313 0.000 0.317 47 N C -1.470 174.357 175.510 0.528 0.000 1.355 47 N CA -0.958 52.337 53.050 0.407 0.000 0.803 47 N CB 1.705 40.383 38.487 0.318 0.000 1.465 47 N HN 0.615 nan 8.380 nan 0.000 0.591 48 W N 0.249 121.690 121.300 0.237 0.000 2.781 48 W HA 0.699 5.064 4.660 -0.491 0.000 0.333 48 W C -2.032 174.494 176.519 0.011 0.000 1.047 48 W CA -0.522 56.908 57.345 0.142 0.000 1.236 48 W CB 1.299 30.763 29.460 0.007 0.000 1.394 48 W HN 0.355 nan 8.180 nan 0.000 0.466 49 V N 7.257 126.709 119.914 -0.768 0.000 2.760 49 V HA 0.519 4.452 4.120 -0.313 0.000 0.309 49 V C -1.250 174.003 176.094 -1.401 0.000 1.077 49 V CA -0.983 60.812 62.300 -0.842 0.000 0.910 49 V CB 1.587 32.936 31.823 -0.790 0.000 1.008 49 V HN 0.433 nan 8.190 nan 0.000 0.424 50 L N 4.514 125.182 121.223 -0.925 0.000 2.362 50 L HA 0.949 5.101 4.340 -0.313 0.000 0.275 50 L C -0.050 176.647 176.870 -0.288 0.000 0.998 50 L CA 0.454 54.877 54.840 -0.695 0.000 0.820 50 L CB 1.952 43.629 42.059 -0.636 0.000 1.270 50 L HN 0.943 nan 8.230 nan 0.000 0.415 51 S N 0.941 116.622 115.700 -0.031 0.000 2.671 51 S HA 0.689 4.972 4.470 -0.313 0.000 0.277 51 S C -0.348 174.407 174.600 0.259 0.000 1.165 51 S CA -0.195 58.090 58.200 0.142 0.000 0.822 51 S CB 0.976 64.310 63.200 0.224 0.000 1.150 51 S HN 0.908 nan 8.310 nan 0.000 0.479 52 T N -0.952 113.730 114.554 0.214 0.000 2.855 52 T HA 0.476 4.638 4.350 -0.313 0.000 0.314 52 T C 1.672 176.389 174.700 0.029 0.000 1.077 52 T CA -0.114 62.024 62.100 0.064 0.000 1.095 52 T CB 0.171 69.022 68.868 -0.029 0.000 0.987 52 T HN 1.393 nan 8.240 nan 0.000 0.546 53 A N 2.081 124.868 122.820 -0.055 0.000 1.940 53 A HA 0.104 4.236 4.320 -0.313 0.000 0.219 53 A C 2.678 180.226 177.584 -0.059 0.000 1.176 53 A CA 1.911 53.917 52.037 -0.051 0.000 0.631 53 A CB -1.504 17.448 19.000 -0.079 0.000 0.814 53 A HN 1.309 nan 8.150 nan 0.000 0.446 54 A N -0.656 122.127 122.820 -0.061 0.000 1.969 54 A HA -0.122 4.010 4.320 -0.313 0.000 0.218 54 A C 1.641 179.198 177.584 -0.044 0.000 1.169 54 A CA 1.764 53.769 52.037 -0.054 0.000 0.635 54 A CB -0.337 18.633 19.000 -0.050 0.000 0.810 54 A HN 0.427 nan 8.150 nan 0.000 0.445 55 D N -1.298 119.089 120.400 -0.022 0.000 2.354 55 D HA 0.027 4.479 4.640 -0.313 0.000 0.209 55 D C 1.711 177.993 176.300 -0.031 0.000 1.015 55 D CA 0.437 54.433 54.000 -0.007 0.000 0.867 55 D CB -0.077 40.743 40.800 0.034 0.000 0.933 55 D HN 0.551 nan 8.370 nan 0.000 0.520 56 M N 0.415 119.968 119.600 -0.078 0.000 2.065 56 M HA -0.303 3.989 4.480 -0.313 0.000 0.259 56 M C 2.112 178.199 176.300 -0.356 0.000 1.069 56 M CA 1.691 56.824 55.300 -0.278 0.000 1.110 56 M CB 0.124 32.497 32.600 -0.378 0.000 1.328 56 M HN -0.185 nan 8.290 nan 0.000 0.405 57 Q N 0.166 119.825 119.800 -0.236 0.000 2.096 57 Q HA -0.096 4.057 4.340 -0.313 0.000 0.204 57 Q C 1.861 177.776 176.000 -0.142 0.000 0.982 57 Q CA 2.483 58.167 55.803 -0.197 0.000 0.850 57 Q CB -0.970 27.688 28.738 -0.134 0.000 0.901 57 Q HN 0.667 nan 8.270 nan 0.000 0.422 58 G N -0.747 107.996 108.800 -0.096 0.000 2.402 58 G HA2 -0.167 3.605 3.960 -0.313 0.000 0.216 58 G HA3 -0.167 3.605 3.960 -0.313 0.000 0.216 58 G C 1.455 176.332 174.900 -0.038 0.000 1.162 58 G CA 0.864 45.932 45.100 -0.054 0.000 0.777 58 G HN 0.299 nan 8.290 nan 0.000 0.539 59 V N 0.602 120.499 119.914 -0.029 0.000 2.295 59 V HA -0.185 3.747 4.120 -0.313 0.000 0.246 59 V C 3.033 179.142 176.094 0.025 0.000 1.049 59 V CA 1.586 63.909 62.300 0.039 0.000 1.024 59 V CB -0.429 31.493 31.823 0.165 0.000 0.648 59 V HN 0.248 nan 8.190 nan 0.000 0.447 60 V N -0.273 119.589 119.914 -0.087 0.000 2.261 60 V HA -0.286 3.646 4.120 -0.313 0.000 0.246 60 V C 2.574 178.640 176.094 -0.046 0.000 1.047 60 V CA 2.696 64.942 62.300 -0.090 0.000 1.015 60 V CB -1.118 30.555 31.823 -0.251 0.000 0.642 60 V HN 0.602 nan 8.190 nan 0.000 0.446 61 T N -0.119 114.398 114.554 -0.061 0.000 2.635 61 T HA -0.220 3.942 4.350 -0.313 0.000 0.267 61 T C 1.644 176.341 174.700 -0.006 0.000 1.040 61 T CA 1.929 64.007 62.100 -0.036 0.000 1.156 61 T CB -0.413 68.430 68.868 -0.042 0.000 0.863 61 T HN 0.487 nan 8.240 nan 0.000 0.430 62 D N 0.476 120.876 120.400 -0.000 0.000 2.183 62 D HA 0.040 4.492 4.640 -0.313 0.000 0.203 62 D C 2.328 178.648 176.300 0.032 0.000 0.969 62 D CA 0.978 54.985 54.000 0.012 0.000 0.842 62 D CB -0.743 40.062 40.800 0.008 0.000 0.957 62 D HN 0.473 nan 8.370 nan 0.000 0.484 63 G N 0.696 109.525 108.800 0.048 0.000 2.404 63 G HA2 -0.228 3.544 3.960 -0.313 0.000 0.215 63 G HA3 -0.228 3.544 3.960 -0.313 0.000 0.215 63 G C 1.676 176.668 174.900 0.154 0.000 1.174 63 G CA 0.490 45.644 45.100 0.090 0.000 0.780 63 G HN 0.165 nan 8.290 nan 0.000 0.537 64 M N 0.952 120.623 119.600 0.119 0.000 2.082 64 M HA -0.107 4.185 4.480 -0.313 0.000 0.258 64 M C 2.993 179.389 176.300 0.159 0.000 1.069 64 M CA 1.655 57.040 55.300 0.142 0.000 1.102 64 M CB -0.262 32.346 32.600 0.014 0.000 1.336 64 M HN 0.317 nan 8.290 nan 0.000 0.404 65 A N -0.751 122.117 122.820 0.081 0.000 2.015 65 A HA -0.110 4.022 4.320 -0.313 0.000 0.219 65 A C 2.218 179.829 177.584 0.046 0.000 1.163 65 A CA 1.903 53.972 52.037 0.054 0.000 0.646 65 A CB -0.628 18.387 19.000 0.027 0.000 0.806 65 A HN 0.468 nan 8.150 nan 0.000 0.448 66 S N -1.118 114.609 115.700 0.046 0.000 2.428 66 S HA 0.354 4.636 4.470 -0.313 0.000 0.230 66 S C 1.207 175.779 174.600 -0.048 0.000 1.014 66 S CA 0.789 58.990 58.200 0.002 0.000 0.957 66 S CB -0.531 62.666 63.200 -0.005 0.000 0.784 66 S HN 1.712 nan 8.310 nan 0.000 0.499 67 G N 0.862 109.639 108.800 -0.039 0.000 2.756 67 G HA2 -0.151 3.621 3.960 -0.313 0.000 0.678 67 G HA3 -0.151 3.621 3.960 -0.313 0.000 0.678 67 G C 0.136 174.580 174.900 -0.760 0.000 1.349 67 G CA -0.269 44.702 45.100 -0.216 0.000 0.847 67 G HN 0.284 nan 8.290 nan 0.000 0.548 68 L N -0.054 120.625 121.223 -0.908 0.000 2.021 68 L HA -0.065 4.087 4.340 -0.313 0.000 0.215 68 L C 2.258 178.868 176.870 -0.435 0.000 1.074 68 L CA 3.192 57.516 54.840 -0.859 0.000 0.760 68 L CB -0.545 41.323 42.059 -0.318 0.000 0.889 68 L HN 0.772 nan 8.230 nan 0.000 0.433 69 D N -0.772 119.475 120.400 -0.256 0.000 2.378 69 D HA -0.129 4.323 4.640 -0.313 0.000 0.222 69 D C 0.967 177.190 176.300 -0.128 0.000 0.980 69 D CA 0.603 54.516 54.000 -0.145 0.000 0.907 69 D CB 0.218 40.964 40.800 -0.091 0.000 0.899 69 D HN 0.426 nan 8.370 nan 0.000 0.527 70 K N 0.708 121.003 120.400 -0.176 0.000 2.514 70 K HA 0.053 4.185 4.320 -0.313 0.000 0.207 70 K C -0.275 176.257 176.600 -0.114 0.000 1.035 70 K CA -0.288 55.931 56.287 -0.113 0.000 1.113 70 K CB 0.935 33.383 32.500 -0.087 0.000 0.846 70 K HN -0.131 nan 8.250 nan 0.000 0.491 71 D N 0.649 120.952 120.400 -0.162 0.000 2.811 71 D HA -0.212 4.240 4.640 -0.313 0.000 0.231 71 D C -0.774 175.547 176.300 0.035 0.000 1.157 71 D CA 0.782 54.744 54.000 -0.064 0.000 0.716 71 D CB -1.752 39.076 40.800 0.047 0.000 1.077 71 D HN 0.338 nan 8.370 nan 0.000 0.428 72 Y N -2.943 117.357 120.300 -0.001 0.000 3.305 72 Y HA -0.278 4.084 4.550 -0.313 0.000 0.212 72 Y C 0.413 176.306 175.900 -0.012 0.000 1.248 72 Y CA 0.565 58.660 58.100 -0.008 0.000 1.359 72 Y CB -1.623 36.831 38.460 -0.011 0.000 1.407 72 Y HN 0.331 nan 8.280 nan 0.000 0.572 73 L N -0.080 121.172 121.223 0.049 0.000 2.431 73 L HA 0.374 4.526 4.340 -0.313 0.000 0.266 73 L C 0.225 177.082 176.870 -0.022 0.000 0.978 73 L CA -1.187 53.649 54.840 -0.007 0.000 0.822 73 L CB 2.155 44.138 42.059 -0.127 0.000 1.310 73 L HN 0.026 nan 8.230 nan 0.000 0.409 74 K N 3.525 123.920 120.400 -0.009 0.000 2.451 74 K HA 0.184 4.316 4.320 -0.313 0.000 0.280 74 K C -2.270 174.316 176.600 -0.022 0.000 1.020 74 K CA -1.197 55.084 56.287 -0.009 0.000 1.008 74 K CB 0.698 33.199 32.500 0.001 0.000 0.917 74 K HN 0.178 nan 8.250 nan 0.000 0.478 75 P HA -0.068 nan 4.420 nan 0.000 0.262 75 P C -0.735 176.565 177.300 -0.000 0.000 1.182 75 P CA 0.704 63.798 63.100 -0.009 0.000 0.761 75 P CB 0.360 32.058 31.700 -0.003 0.000 0.795 76 D N 0.669 121.074 120.400 0.009 0.000 2.911 76 D HA -0.206 4.246 4.640 -0.313 0.000 0.227 76 D C -0.317 175.994 176.300 0.019 0.000 1.164 76 D CA 0.661 54.675 54.000 0.023 0.000 0.782 76 D CB -1.326 39.488 40.800 0.023 0.000 1.094 76 D HN 0.317 nan 8.370 nan 0.000 0.425 77 D N -0.524 119.880 120.400 0.006 0.000 2.389 77 D HA 0.059 4.511 4.640 -0.313 0.000 0.263 77 D C 1.340 177.654 176.300 0.023 0.000 1.255 77 D CA 0.857 54.863 54.000 0.009 0.000 0.914 77 D CB 0.596 41.395 40.800 -0.002 0.000 1.116 77 D HN 0.253 nan 8.370 nan 0.000 0.502 78 S N 3.901 119.616 115.700 0.026 0.000 2.469 78 S HA -0.139 4.143 4.470 -0.313 0.000 0.238 78 S C 1.562 176.183 174.600 0.035 0.000 0.998 78 S CA 0.534 58.752 58.200 0.031 0.000 0.957 78 S CB 0.029 63.245 63.200 0.027 0.000 0.764 78 S HN 0.520 nan 8.310 nan 0.000 0.514 79 R N 0.449 120.969 120.500 0.035 0.000 2.240 79 R HA 0.231 4.384 4.340 -0.313 0.000 0.203 79 R C -0.263 176.066 176.300 0.049 0.000 1.011 79 R CA 0.181 56.308 56.100 0.044 0.000 1.007 79 R CB 0.013 30.340 30.300 0.045 0.000 0.911 79 R HN 0.277 nan 8.270 nan 0.000 0.468 80 V N 2.234 122.171 119.914 0.038 0.000 2.387 80 V HA 0.045 3.977 4.120 -0.313 0.000 0.260 80 V C 1.451 177.554 176.094 0.014 0.000 1.054 80 V CA 0.119 62.432 62.300 0.022 0.000 0.967 80 V CB 0.880 32.711 31.823 0.013 0.000 1.036 80 V HN 0.208 nan 8.190 nan 0.000 0.481 81 I N 3.616 124.156 120.570 -0.049 0.000 2.252 81 I HA 0.052 4.034 4.170 -0.313 0.000 0.245 81 I C 1.148 177.191 176.117 -0.124 0.000 1.102 81 I CA 1.461 62.696 61.300 -0.108 0.000 1.385 81 I CB 0.045 37.909 38.000 -0.226 0.000 1.064 81 I HN 0.711 nan 8.210 nan 0.000 0.414 82 A N -0.341 122.402 122.820 -0.128 0.000 2.604 82 A HA 0.690 4.822 4.320 -0.313 0.000 0.295 82 A C -1.327 176.334 177.584 0.129 0.000 1.067 82 A CA -0.481 51.548 52.037 -0.014 0.000 0.683 82 A CB 0.962 19.892 19.000 -0.117 0.000 1.281 82 A HN 0.477 nan 8.150 nan 0.000 0.407 83 H N -1.561 117.580 119.070 0.118 0.000 3.064 83 H HA 0.765 5.129 4.556 -0.319 0.000 0.352 83 H C -0.217 175.235 175.328 0.207 0.000 1.260 83 H CA -0.156 55.984 56.048 0.154 0.000 1.160 83 H CB 0.889 30.681 29.762 0.050 0.000 1.879 83 H HN 0.867 nan 8.280 nan 0.000 0.544 84 T N -1.018 113.714 114.554 0.297 0.000 2.824 84 T HA 0.338 4.500 4.350 -0.313 0.000 0.277 84 T C 0.307 175.180 174.700 0.287 0.000 0.975 84 T CA -0.892 61.327 62.100 0.198 0.000 0.966 84 T CB 0.978 69.987 68.868 0.236 0.000 1.054 84 T HN 0.905 nan 8.240 nan 0.000 0.533 85 K N -0.057 120.462 120.400 0.198 0.000 2.118 85 K HA 0.429 4.561 4.320 -0.313 0.000 0.240 85 K C -0.385 176.349 176.600 0.223 0.000 1.035 85 K CA -0.975 55.437 56.287 0.209 0.000 0.899 85 K CB 0.166 32.748 32.500 0.136 0.000 1.085 85 K HN 0.420 nan 8.250 nan 0.000 0.498 86 L N 2.248 123.590 121.223 0.198 0.000 2.331 86 L HA 0.313 4.465 4.340 -0.313 0.000 0.278 86 L C -0.414 176.566 176.870 0.184 0.000 1.106 86 L CA -0.055 54.911 54.840 0.211 0.000 0.824 86 L CB 0.395 42.570 42.059 0.192 0.000 1.142 86 L HN 0.681 nan 8.230 nan 0.000 0.443 87 I N 1.689 122.394 120.570 0.225 0.000 2.569 87 I HA 0.875 4.857 4.170 -0.313 0.000 0.296 87 I C 0.253 176.508 176.117 0.230 0.000 1.028 87 I CA -0.627 60.795 61.300 0.205 0.000 1.082 87 I CB 1.871 40.005 38.000 0.223 0.000 1.264 87 I HN 0.599 nan 8.210 nan 0.000 0.429 88 G N 2.877 111.728 108.800 0.085 0.000 2.557 88 G HA2 0.453 4.225 3.960 -0.313 0.000 0.302 88 G HA3 0.453 4.225 3.960 -0.313 0.000 0.302 88 G C -0.599 174.049 174.900 -0.420 0.000 1.311 88 G CA -0.815 44.220 45.100 -0.107 0.000 1.030 88 G HN 0.705 nan 8.290 nan 0.000 0.509 89 S N -1.002 114.213 115.700 -0.807 0.000 2.558 89 S HA 0.375 4.657 4.470 -0.313 0.000 0.288 89 S C 1.502 175.974 174.600 -0.214 0.000 1.318 89 S CA 1.047 58.841 58.200 -0.676 0.000 1.056 89 S CB 0.775 63.720 63.200 -0.425 0.000 0.853 89 S HN 1.973 nan 8.310 nan 0.000 0.505 90 G N 2.007 110.761 108.800 -0.077 0.000 2.189 90 G HA2 -0.242 3.530 3.960 -0.313 0.000 0.267 90 G HA3 -0.242 3.530 3.960 -0.313 0.000 0.267 90 G C -0.126 174.778 174.900 0.007 0.000 0.975 90 G CA 0.490 45.582 45.100 -0.014 0.000 0.644 90 G HN 0.679 nan 8.290 nan 0.000 0.537 91 E N -0.010 120.201 120.200 0.018 0.000 2.239 91 E HA 0.662 4.824 4.350 -0.313 0.000 0.261 91 E C 0.242 176.893 176.600 0.084 0.000 1.016 91 E CA -0.547 55.880 56.400 0.045 0.000 0.882 91 E CB 1.103 30.830 29.700 0.045 0.000 1.190 91 E HN 0.540 nan 8.360 nan 0.000 0.415 92 K N 0.506 120.948 120.400 0.070 0.000 2.551 92 K HA 0.611 4.743 4.320 -0.313 0.000 0.269 92 K C -1.825 174.808 176.600 0.055 0.000 0.949 92 K CA -0.843 55.485 56.287 0.068 0.000 0.849 92 K CB 2.242 34.765 32.500 0.038 0.000 1.411 92 K HN 0.373 nan 8.250 nan 0.000 0.432 93 D N 0.037 120.468 120.400 0.051 0.000 2.736 93 D HA 0.412 4.864 4.640 -0.313 0.000 0.223 93 D C -1.633 174.664 176.300 -0.006 0.000 1.231 93 D CA -0.216 53.804 54.000 0.033 0.000 0.818 93 D CB 2.658 43.500 40.800 0.070 0.000 1.587 93 D HN 0.556 nan 8.370 nan 0.000 0.463 94 S N 0.628 116.307 115.700 -0.035 0.000 2.536 94 S HA 0.747 5.029 4.470 -0.313 0.000 0.298 94 S C -1.318 173.241 174.600 -0.069 0.000 1.083 94 S CA -0.729 57.420 58.200 -0.086 0.000 0.995 94 S CB 1.906 65.042 63.200 -0.106 0.000 1.058 94 S HN 0.384 nan 8.310 nan 0.000 0.488 95 V N 2.485 122.345 119.914 -0.090 0.000 2.789 95 V HA 0.738 4.670 4.120 -0.313 0.000 0.311 95 V C -0.930 175.143 176.094 -0.035 0.000 1.073 95 V CA -0.120 62.163 62.300 -0.029 0.000 0.921 95 V CB 2.236 34.091 31.823 0.054 0.000 1.009 95 V HN 0.941 nan 8.190 nan 0.000 0.426 96 T N 7.297 121.847 114.554 -0.007 0.000 2.829 96 T HA 0.762 4.925 4.350 -0.313 0.000 0.280 96 T C -0.884 173.877 174.700 0.103 0.000 0.999 96 T CA -0.129 61.939 62.100 -0.053 0.000 0.983 96 T CB 1.150 69.950 68.868 -0.114 0.000 0.968 96 T HN 0.704 nan 8.240 nan 0.000 0.446 97 F N -0.758 119.202 119.950 0.016 0.000 2.613 97 F HA 0.711 5.042 4.527 -0.327 0.000 0.314 97 F C -0.896 174.927 175.800 0.039 0.000 1.075 97 F CA -1.469 56.552 58.000 0.035 0.000 0.945 97 F CB 0.857 39.895 39.000 0.063 0.000 1.310 97 F HN 0.211 nan 8.300 nan 0.000 0.467 98 D N 1.693 122.210 120.400 0.195 0.000 2.348 98 D HA 0.181 4.633 4.640 -0.313 0.000 0.253 98 D C 1.229 177.622 176.300 0.156 0.000 1.161 98 D CA -0.143 53.912 54.000 0.092 0.000 0.876 98 D CB 2.149 43.003 40.800 0.089 0.000 1.160 98 D HN 0.479 nan 8.370 nan 0.000 0.459 99 V N 2.462 122.394 119.914 0.031 0.000 2.594 99 V HA -0.248 3.684 4.120 -0.313 0.000 0.253 99 V C 2.398 178.538 176.094 0.077 0.000 1.069 99 V CA 2.011 64.343 62.300 0.055 0.000 1.082 99 V CB -0.633 31.179 31.823 -0.019 0.000 0.680 99 V HN 0.654 nan 8.190 nan 0.000 0.469 100 S N 0.157 115.895 115.700 0.064 0.000 2.462 100 S HA -0.246 4.036 4.470 -0.313 0.000 0.243 100 S C 1.747 176.391 174.600 0.074 0.000 1.003 100 S CA 1.301 59.538 58.200 0.060 0.000 0.970 100 S CB -0.494 62.734 63.200 0.048 0.000 0.762 100 S HN 0.672 nan 8.310 nan 0.000 0.510 101 K N 0.425 120.885 120.400 0.100 0.000 2.432 101 K HA 0.220 4.352 4.320 -0.313 0.000 0.196 101 K C 0.295 176.916 176.600 0.035 0.000 1.038 101 K CA 0.309 56.642 56.287 0.077 0.000 0.986 101 K CB -0.190 32.363 32.500 0.088 0.000 0.782 101 K HN 0.457 nan 8.250 nan 0.000 0.485 102 L N 0.817 122.054 121.223 0.024 0.000 2.334 102 L HA 0.232 4.384 4.340 -0.313 0.000 0.275 102 L C -0.037 176.912 176.870 0.131 0.000 1.036 102 L CA -0.793 54.031 54.840 -0.027 0.000 0.807 102 L CB 1.578 43.554 42.059 -0.138 0.000 1.231 102 L HN -0.266 nan 8.230 nan 0.000 0.438 103 K N 1.559 122.130 120.400 0.285 0.000 2.182 103 K HA 0.566 4.698 4.320 -0.313 0.000 0.262 103 K C 0.101 176.815 176.600 0.190 0.000 0.957 103 K CA 0.077 56.483 56.287 0.198 0.000 0.842 103 K CB 1.467 34.067 32.500 0.166 0.000 1.099 103 K HN 0.779 nan 8.250 nan 0.000 0.438 107 Q N 1.856 121.398 119.800 -0.430 0.000 2.322 107 Q HA 0.569 4.721 4.340 -0.313 0.000 0.256 107 Q C -1.343 174.384 176.000 -0.454 0.000 0.960 107 Q CA -0.202 55.423 55.803 -0.296 0.000 0.934 107 Q CB 0.325 nan 28.738 nan 0.000 1.200 107 Q HN 0.387 nan 8.270 nan 0.000 0.435 108 Y N 1.305 121.617 120.300 0.019 0.000 2.409 108 Y HA 0.748 5.108 4.550 -0.317 0.000 0.339 108 Y C 0.254 176.175 175.900 0.036 0.000 1.033 108 Y CA -1.348 56.767 58.100 0.025 0.000 1.094 108 Y CB 2.094 40.569 38.460 0.026 0.000 1.210 108 Y HN 0.559 nan 8.280 nan 0.000 0.456 109 M N 4.128 123.853 119.600 0.207 0.000 2.465 109 M HA 0.410 4.702 4.480 -0.313 0.000 0.316 109 M C -0.984 175.382 176.300 0.109 0.000 1.121 109 M CA -0.919 54.457 55.300 0.127 0.000 0.934 109 M CB 1.628 34.301 32.600 0.122 0.000 1.692 109 M HN 0.672 nan 8.290 nan 0.000 0.444 110 F N 1.489 121.402 119.950 -0.061 0.000 2.523 110 F HA 0.984 5.281 4.527 -0.384 0.000 0.329 110 F C -1.121 174.560 175.800 -0.199 0.000 1.061 110 F CA -1.265 56.406 58.000 -0.548 0.000 0.967 110 F CB 1.288 39.812 39.000 -0.794 0.000 1.218 110 F HN 0.535 nan 8.300 nan 0.000 0.480 111 F N -0.414 119.461 119.950 -0.125 0.000 2.799 111 F HA 0.466 4.806 4.527 -0.313 0.000 0.316 111 F C -1.542 174.433 175.800 0.291 0.000 1.155 111 F CA -1.968 56.118 58.000 0.144 0.000 0.916 111 F CB 0.256 39.245 39.000 -0.019 0.000 1.294 111 F HN 0.856 nan 8.300 nan 0.000 0.447 112 C N 2.688 122.341 119.300 0.588 0.000 2.325 112 C HA 0.526 4.798 4.460 -0.313 0.000 0.347 112 C C 1.801 176.981 174.990 0.317 0.000 1.263 112 C CA 0.485 59.734 59.018 0.384 0.000 1.806 112 C CB -0.205 27.639 27.740 0.174 0.000 2.405 112 C HN 1.047 nan 8.230 nan 0.000 0.537 113 S N 5.874 121.742 115.700 0.280 0.000 2.368 113 S HA -0.070 4.212 4.470 -0.313 0.000 0.225 113 S C -0.691 173.885 174.600 -0.040 0.000 1.030 113 S CA 1.681 60.020 58.200 0.232 0.000 0.999 113 S CB -1.340 62.000 63.200 0.232 0.000 0.844 113 S HN 0.816 nan 8.310 nan 0.000 0.459 114 P HA 0.021 nan 4.420 nan 0.000 0.229 114 P C 0.197 177.170 177.300 -0.545 0.000 1.160 114 P CA 1.191 63.894 63.100 -0.662 0.000 0.777 114 P CB -0.342 30.614 31.700 -1.239 0.000 0.814 115 H N -1.631 117.395 119.070 -0.072 0.000 2.674 115 H HA 0.183 4.545 4.556 -0.323 0.000 0.274 115 H C 2.041 177.338 175.328 -0.052 0.000 1.121 115 H CA -0.281 55.729 56.048 -0.063 0.000 1.132 115 H CB 0.280 30.013 29.762 -0.049 0.000 1.606 115 H HN -0.038 nan 8.280 nan 0.000 0.558 116 Q N 1.138 120.967 119.800 0.049 0.000 2.170 116 Q HA -0.093 4.059 4.340 -0.313 0.000 0.203 116 Q C 2.103 178.079 176.000 -0.040 0.000 0.976 116 Q CA 1.667 57.479 55.803 0.014 0.000 0.858 116 Q CB -0.205 28.490 28.738 -0.073 0.000 0.907 116 Q HN 0.624 nan 8.270 nan 0.000 0.433 117 G N -0.182 108.590 108.800 -0.046 0.000 2.534 117 G HA2 -0.019 3.753 3.960 -0.313 0.000 0.217 117 G HA3 -0.019 3.753 3.960 -0.313 0.000 0.217 117 G C 1.161 176.045 174.900 -0.026 0.000 1.128 117 G CA 0.612 45.682 45.100 -0.050 0.000 0.784 117 G HN 0.428 nan 8.290 nan 0.000 0.542 118 A N -0.437 122.383 122.820 -0.000 0.000 2.337 118 A HA 0.522 4.654 4.320 -0.313 0.000 0.227 118 A C 1.770 179.343 177.584 -0.019 0.000 1.259 118 A CA 1.042 53.078 52.037 -0.003 0.000 0.870 118 A CB -0.336 18.674 19.000 0.017 0.000 0.927 118 A HN 1.434 nan 8.150 nan 0.000 0.497 119 G N -1.276 107.513 108.800 -0.019 0.000 2.159 119 G HA2 -0.236 3.536 3.960 -0.313 0.000 0.227 119 G HA3 -0.236 3.536 3.960 -0.313 0.000 0.227 119 G C 0.268 175.163 174.900 -0.008 0.000 0.986 119 G CA 0.207 45.295 45.100 -0.021 0.000 0.651 119 G HN 0.491 nan 8.290 nan 0.000 0.523 120 M N 1.508 121.102 119.600 -0.010 0.000 3.011 120 M HA 0.418 4.710 4.480 -0.313 0.000 0.292 120 M C 0.461 176.877 176.300 0.195 0.000 1.440 120 M CA 0.242 55.515 55.300 -0.044 0.000 1.552 120 M CB -0.370 32.089 32.600 -0.235 0.000 1.187 120 M HN 0.415 nan 8.290 nan 0.000 0.520 121 K N 1.735 122.257 120.400 0.203 0.000 2.579 121 K HA 0.916 5.048 4.320 -0.313 0.000 0.284 121 K C -1.145 175.250 176.600 -0.341 0.000 0.990 121 K CA -1.109 55.187 56.287 0.015 0.000 0.880 121 K CB 1.557 34.045 32.500 -0.020 0.000 1.488 121 K HN 0.404 nan 8.250 nan 0.000 0.425 122 G N 0.057 108.240 108.800 -1.030 0.000 2.554 122 G HA2 0.526 4.298 3.960 -0.313 0.000 0.306 122 G HA3 0.526 4.298 3.960 -0.313 0.000 0.306 122 G C -1.310 173.150 174.900 -0.734 0.000 1.320 122 G CA -0.402 44.142 45.100 -0.926 0.000 0.800 122 G HN 0.845 nan 8.290 nan 0.000 0.481 123 T N -1.868 112.589 114.554 -0.162 0.000 2.943 123 T HA 0.763 4.925 4.350 -0.313 0.000 0.284 123 T C -0.509 174.401 174.700 0.350 0.000 1.015 123 T CA -0.675 61.472 62.100 0.078 0.000 1.042 123 T CB 1.920 70.834 68.868 0.076 0.000 1.055 123 T HN 1.004 nan 8.240 nan 0.000 0.500 124 L N 1.036 122.451 121.223 0.321 0.000 2.431 124 L HA 0.735 4.887 4.340 -0.313 0.000 0.266 124 L C -1.275 175.736 176.870 0.235 0.000 0.978 124 L CA -0.308 54.709 54.840 0.295 0.000 0.822 124 L CB 2.297 44.551 42.059 0.325 0.000 1.310 124 L HN 0.957 nan 8.230 nan 0.000 0.409 125 T N 5.032 119.669 114.554 0.140 0.000 2.916 125 T HA 0.347 4.509 4.350 -0.313 0.000 0.298 125 T C -0.962 173.766 174.700 0.046 0.000 1.031 125 T CA -0.445 61.737 62.100 0.135 0.000 0.993 125 T CB 1.909 70.841 68.868 0.105 0.000 1.045 125 T HN 0.503 nan 8.240 nan 0.000 0.454 126 L N 3.103 124.365 121.223 0.065 0.000 2.283 126 L HA 0.627 4.779 4.340 -0.313 0.000 0.287 126 L C 0.250 177.135 176.870 0.025 0.000 1.073 126 L CA -0.016 54.830 54.840 0.010 0.000 0.822 126 L CB -0.280 41.802 42.059 0.037 0.000 1.186 126 L HN 0.916 nan 8.230 nan 0.000 0.436 127 K N 0.000 120.401 120.400 0.002 0.000 2.780 127 K HA 0.000 4.132 4.320 -0.313 0.000 0.191 127 K CA 0.000 56.294 56.287 0.012 0.000 0.838 127 K CB 0.000 32.508 32.500 0.013 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543