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 2j8w_1_A DATA FIRST_RESID 1 DATA SEQUENCE QFQKPGDAIE YRQSAFTLIA NHFGRVAAMA QGKAPFDAKV AAENIALVST DATA SEQUENCE LSKLPLTAFG PGTDKGHGTE AKPAVWSDAA GFKAAADKFA AAVDKLDAAG DATA SEQUENCE KTGDFAQIKA AVGETGGACK GCHDKFKEK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.479 176.000 -0.868 0.000 1.003 1 Q CA 0.000 55.378 55.803 -0.709 0.000 1.022 1 Q CB 0.000 28.175 28.738 -0.938 0.000 1.108 2 F N 1.269 121.152 119.950 -0.113 0.000 2.403 2 F HA 0.620 5.147 4.527 0.000 0.000 0.355 2 F C 1.541 177.306 175.800 -0.059 0.000 1.119 2 F CA -0.223 57.718 58.000 -0.099 0.000 1.007 2 F CB 1.479 40.408 39.000 -0.118 0.000 1.194 2 F HN 0.286 nan 8.300 nan 0.000 0.443 3 Q N 1.520 121.372 119.800 0.087 0.000 2.084 3 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 3 Q C 0.651 176.683 176.000 0.054 0.000 0.978 3 Q CA 1.611 57.441 55.803 0.045 0.000 0.844 3 Q CB -0.424 28.331 28.738 0.028 0.000 0.898 3 Q HN 0.401 nan 8.270 nan 0.000 0.426 4 K N -0.078 120.363 120.400 0.068 0.000 2.385 4 K HA 0.429 4.749 4.320 0.000 0.000 0.248 4 K C -2.361 174.262 176.600 0.038 0.000 0.955 4 K CA -0.949 55.364 56.287 0.044 0.000 0.816 4 K CB 1.582 34.101 32.500 0.033 0.000 1.250 4 K HN 0.263 nan 8.250 nan 0.000 0.434 5 P HA -0.172 nan 4.420 nan 0.000 0.216 5 P C 1.483 178.752 177.300 -0.052 0.000 1.150 5 P CA 1.685 64.769 63.100 -0.026 0.000 0.837 5 P CB -0.245 31.433 31.700 -0.036 0.000 0.786 6 G N 0.570 109.364 108.800 -0.009 0.000 2.469 6 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 6 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 6 G C 1.205 176.051 174.900 -0.090 0.000 1.136 6 G CA 0.960 46.066 45.100 0.010 0.000 0.759 6 G HN 0.187 nan 8.290 nan 0.000 0.562 7 D N 1.057 121.421 120.400 -0.059 0.000 2.117 7 D HA -0.051 4.589 4.640 0.000 0.000 0.197 7 D C 2.824 178.976 176.300 -0.246 0.000 0.987 7 D CA 1.264 55.234 54.000 -0.049 0.000 0.829 7 D CB -0.539 40.328 40.800 0.111 0.000 0.961 7 D HN 0.325 nan 8.370 nan 0.000 0.460 8 A N 0.775 123.293 122.820 -0.503 0.000 1.902 8 A HA -0.145 4.175 4.320 0.000 0.000 0.217 8 A C 2.395 179.658 177.584 -0.534 0.000 1.181 8 A CA 0.957 52.378 52.037 -1.026 0.000 0.623 8 A CB -0.723 17.780 19.000 -0.829 0.000 0.818 8 A HN 0.187 nan 8.150 nan 0.000 0.443 9 I N -0.484 119.902 120.570 -0.306 0.000 2.142 9 I HA -0.267 3.903 4.170 0.000 0.000 0.240 9 I C 2.523 178.538 176.117 -0.170 0.000 1.078 9 I CA 1.726 62.911 61.300 -0.192 0.000 1.343 9 I CB -0.502 37.471 38.000 -0.045 0.000 1.046 9 I HN 0.411 nan 8.210 nan 0.000 0.405 10 E N -0.124 119.934 120.200 -0.237 0.000 2.110 10 E HA -0.271 4.079 4.350 0.000 0.000 0.193 10 E C 2.067 178.607 176.600 -0.100 0.000 0.988 10 E CA 1.390 57.648 56.400 -0.238 0.000 0.804 10 E CB -0.213 29.278 29.700 -0.348 0.000 0.745 10 E HN 0.521 nan 8.360 nan 0.000 0.458 11 Y N 2.404 122.568 120.300 -0.225 0.000 2.145 11 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 11 Y C 2.515 178.305 175.900 -0.183 0.000 1.145 11 Y CA 2.161 60.165 58.100 -0.160 0.000 1.148 11 Y CB 0.027 38.384 38.460 -0.172 0.000 0.981 11 Y HN -0.095 nan 8.280 nan 0.000 0.507 12 R N 0.148 120.612 120.500 -0.061 0.000 2.092 12 R HA -0.169 4.171 4.340 0.000 0.000 0.231 12 R C 1.945 178.189 176.300 -0.093 0.000 1.119 12 R CA 1.790 57.778 56.100 -0.187 0.000 0.970 12 R CB -0.913 29.201 30.300 -0.309 0.000 0.864 12 R HN 0.441 nan 8.270 nan 0.000 0.440 13 Q N 1.144 120.964 119.800 0.033 0.000 2.061 13 Q HA -0.103 4.238 4.340 0.000 0.000 0.204 13 Q C 2.345 178.387 176.000 0.069 0.000 0.984 13 Q CA 2.258 58.147 55.803 0.143 0.000 0.846 13 Q CB -0.041 28.750 28.738 0.088 0.000 0.902 13 Q HN 0.382 nan 8.270 nan 0.000 0.421 14 S N 0.657 116.328 115.700 -0.048 0.000 2.359 14 S HA -0.204 4.266 4.470 0.000 0.000 0.224 14 S C 2.063 176.595 174.600 -0.112 0.000 1.035 14 S CA 1.097 59.250 58.200 -0.077 0.000 1.018 14 S CB -0.376 62.745 63.200 -0.132 0.000 0.876 14 S HN 0.523 nan 8.310 nan 0.000 0.448 15 A N 1.009 123.671 122.820 -0.263 0.000 1.902 15 A HA -0.056 4.264 4.320 0.000 0.000 0.217 15 A C 1.846 179.362 177.584 -0.114 0.000 1.181 15 A CA 1.425 53.297 52.037 -0.275 0.000 0.623 15 A CB -0.910 17.814 19.000 -0.459 0.000 0.818 15 A HN 0.440 nan 8.150 nan 0.000 0.443 16 F N 0.736 120.694 119.950 0.012 0.000 2.171 16 F HA -0.128 4.399 4.527 0.000 0.000 0.300 16 F C 2.759 178.594 175.800 0.058 0.000 1.090 16 F CA 1.650 59.681 58.000 0.051 0.000 1.293 16 F CB -1.247 37.795 39.000 0.071 0.000 1.013 16 F HN 0.141 nan 8.300 nan 0.000 0.486 17 T N 0.666 115.350 114.554 0.218 0.000 2.708 17 T HA -0.159 4.191 4.350 0.000 0.000 0.266 17 T C 2.272 177.053 174.700 0.135 0.000 1.037 17 T CA 1.269 63.457 62.100 0.146 0.000 1.146 17 T CB -0.503 68.422 68.868 0.095 0.000 0.865 17 T HN 0.162 nan 8.240 nan 0.000 0.435 18 L N 0.130 121.426 121.223 0.121 0.000 2.056 18 L HA -0.014 4.326 4.340 0.000 0.000 0.207 18 L C 2.461 179.479 176.870 0.247 0.000 1.078 18 L CA 1.125 56.069 54.840 0.173 0.000 0.749 18 L CB -0.626 41.507 42.059 0.123 0.000 0.901 18 L HN 0.271 nan 8.230 nan 0.000 0.433 19 I N 0.252 120.947 120.570 0.208 0.000 2.163 19 I HA -0.304 3.866 4.170 0.000 0.000 0.243 19 I C 2.842 179.130 176.117 0.284 0.000 1.085 19 I CA 1.336 62.786 61.300 0.250 0.000 1.347 19 I CB -0.443 37.708 38.000 0.252 0.000 1.044 19 I HN 0.199 nan 8.210 nan 0.000 0.408 20 A N 0.619 123.586 122.820 0.246 0.000 1.933 20 A HA -0.257 4.063 4.320 0.000 0.000 0.218 20 A C 2.196 179.894 177.584 0.189 0.000 1.175 20 A CA 2.055 54.233 52.037 0.236 0.000 0.628 20 A CB -0.856 18.253 19.000 0.182 0.000 0.814 20 A HN 0.529 nan 8.150 nan 0.000 0.444 21 N N -0.889 117.879 118.700 0.113 0.000 2.106 21 N HA -0.190 4.550 4.740 0.000 0.000 0.188 21 N C 1.674 177.123 175.510 -0.101 0.000 1.029 21 N CA 1.585 54.619 53.050 -0.027 0.000 0.848 21 N CB -0.412 38.006 38.487 -0.116 0.000 1.007 21 N HN 0.651 nan 8.380 nan 0.000 0.423 22 H N -0.876 118.268 119.070 0.123 0.000 2.395 22 H HA -0.083 4.474 4.556 0.000 0.000 0.299 22 H C 1.737 177.155 175.328 0.149 0.000 1.070 22 H CA 0.728 56.843 56.048 0.112 0.000 1.356 22 H CB -0.456 29.367 29.762 0.101 0.000 1.401 22 H HN 0.263 nan 8.280 nan 0.000 0.524 23 F N 1.615 121.655 119.950 0.150 0.000 2.171 23 F HA -0.080 4.447 4.527 0.000 0.000 0.300 23 F C 2.500 178.341 175.800 0.069 0.000 1.090 23 F CA 1.355 59.421 58.000 0.110 0.000 1.293 23 F CB -0.551 38.523 39.000 0.124 0.000 1.013 23 F HN 0.064 nan 8.300 nan 0.000 0.486 24 G N 0.149 108.963 108.800 0.022 0.000 2.432 24 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 24 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 24 G C 1.832 176.664 174.900 -0.113 0.000 1.135 24 G CA 0.675 45.724 45.100 -0.085 0.000 0.767 24 G HN 0.335 nan 8.290 nan 0.000 0.550 25 R N -0.229 120.229 120.500 -0.070 0.000 2.081 25 R HA -0.017 4.323 4.340 0.000 0.000 0.235 25 R C 2.634 178.901 176.300 -0.055 0.000 1.131 25 R CA 1.182 57.254 56.100 -0.047 0.000 0.960 25 R CB -0.495 29.795 30.300 -0.015 0.000 0.856 25 R HN 0.319 nan 8.270 nan 0.000 0.436 26 V N 1.092 120.950 119.914 -0.094 0.000 2.307 26 V HA -0.213 3.907 4.120 0.000 0.000 0.245 26 V C 2.489 178.467 176.094 -0.194 0.000 1.045 26 V CA 1.922 64.156 62.300 -0.110 0.000 1.024 26 V CB -0.796 30.963 31.823 -0.106 0.000 0.651 26 V HN 0.383 nan 8.190 nan 0.000 0.449 27 A N 0.236 122.835 122.820 -0.368 0.000 1.940 27 A HA -0.142 4.178 4.320 0.000 0.000 0.219 27 A C 2.439 179.939 177.584 -0.140 0.000 1.176 27 A CA 2.156 53.995 52.037 -0.329 0.000 0.631 27 A CB -0.809 17.926 19.000 -0.441 0.000 0.814 27 A HN 0.586 nan 8.150 nan 0.000 0.446 28 A N -0.599 122.165 122.820 -0.093 0.000 1.940 28 A HA -0.152 4.168 4.320 0.000 0.000 0.219 28 A C 2.259 179.863 177.584 0.034 0.000 1.176 28 A CA 1.891 53.914 52.037 -0.022 0.000 0.631 28 A CB -0.524 18.468 19.000 -0.014 0.000 0.814 28 A HN 0.553 nan 8.150 nan 0.000 0.446 29 M N -0.783 118.853 119.600 0.060 0.000 2.132 29 M HA -0.098 4.382 4.480 0.000 0.000 0.263 29 M C 2.540 178.964 176.300 0.208 0.000 1.065 29 M CA 1.323 56.735 55.300 0.186 0.000 1.122 29 M CB -0.376 32.397 32.600 0.287 0.000 1.365 29 M HN 0.470 nan 8.290 nan 0.000 0.411 30 A N 0.011 122.837 122.820 0.010 0.000 1.933 30 A HA -0.195 4.125 4.320 0.000 0.000 0.218 30 A C 1.919 179.550 177.584 0.078 0.000 1.175 30 A CA 1.485 53.449 52.037 -0.123 0.000 0.628 30 A CB -0.613 18.244 19.000 -0.238 0.000 0.814 30 A HN 0.580 nan 8.150 nan 0.000 0.444 31 Q N -1.658 118.174 119.800 0.053 0.000 2.451 31 Q HA 0.252 4.593 4.340 0.000 0.000 0.206 31 Q C 1.035 177.086 176.000 0.085 0.000 0.947 31 Q CA 0.357 56.194 55.803 0.057 0.000 0.937 31 Q CB 0.079 28.828 28.738 0.019 0.000 1.025 31 Q HN 0.873 nan 8.270 nan 0.000 0.511 32 G N 1.261 110.138 108.800 0.128 0.000 2.160 32 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 32 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 32 G C 0.726 175.661 174.900 0.059 0.000 1.022 32 G CA 0.375 45.531 45.100 0.094 0.000 0.741 32 G HN 0.132 nan 8.290 nan 0.000 0.508 33 K N -0.498 119.936 120.400 0.056 0.000 2.356 33 K HA 0.524 4.844 4.320 0.000 0.000 0.195 33 K C 1.131 177.755 176.600 0.039 0.000 1.037 33 K CA 1.145 57.454 56.287 0.036 0.000 1.014 33 K CB 0.539 33.053 32.500 0.023 0.000 0.815 33 K HN 1.117 nan 8.250 nan 0.000 0.507 34 A N 2.094 124.950 122.820 0.060 0.000 2.475 34 A HA 0.595 4.916 4.320 0.000 0.000 0.301 34 A C -2.775 174.867 177.584 0.096 0.000 1.059 34 A CA -1.587 50.487 52.037 0.061 0.000 0.710 34 A CB 1.182 20.213 19.000 0.053 0.000 1.288 34 A HN -0.154 nan 8.150 nan 0.000 0.408 35 P HA 0.203 nan 4.420 nan 0.000 0.266 35 P C -0.598 176.806 177.300 0.174 0.000 1.195 35 P CA 0.085 63.247 63.100 0.104 0.000 0.768 35 P CB 0.147 31.882 31.700 0.057 0.000 0.838 36 F N 3.069 123.056 119.950 0.062 0.000 2.504 36 F HA 0.219 4.747 4.527 0.000 0.000 0.369 36 F C 0.289 176.132 175.800 0.072 0.000 1.082 36 F CA 0.043 58.111 58.000 0.114 0.000 1.216 36 F CB 0.162 39.276 39.000 0.190 0.000 1.108 36 F HN 0.167 nan 8.300 nan 0.000 0.554 37 D N 5.139 125.204 120.400 -0.559 0.000 2.473 37 D HA 0.338 4.978 4.640 0.000 0.000 0.253 37 D C 0.386 176.206 176.300 -0.799 0.000 1.233 37 D CA -0.120 53.559 54.000 -0.534 0.000 0.908 37 D CB 1.864 42.530 40.800 -0.223 0.000 1.170 37 D HN 0.682 nan 8.370 nan 0.000 0.558 38 A N 4.632 126.913 122.820 -0.899 0.000 1.933 38 A HA -0.168 4.152 4.320 0.000 0.000 0.218 38 A C 1.975 179.415 177.584 -0.239 0.000 1.175 38 A CA 1.459 53.140 52.037 -0.593 0.000 0.628 38 A CB -0.216 18.653 19.000 -0.218 0.000 0.814 38 A HN 0.603 nan 8.150 nan 0.000 0.444 39 K N -0.277 120.012 120.400 -0.186 0.000 2.025 39 K HA -0.086 4.234 4.320 0.000 0.000 0.207 39 K C 1.779 178.331 176.600 -0.081 0.000 1.049 39 K CA 1.677 57.906 56.287 -0.097 0.000 0.933 39 K CB -0.264 32.191 32.500 -0.074 0.000 0.714 39 K HN 0.211 nan 8.250 nan 0.000 0.438 40 V N 1.412 121.264 119.914 -0.102 0.000 2.358 40 V HA -0.213 3.907 4.120 0.000 0.000 0.246 40 V C 2.469 178.542 176.094 -0.035 0.000 1.047 40 V CA 1.875 64.141 62.300 -0.057 0.000 1.035 40 V CB -0.677 31.113 31.823 -0.055 0.000 0.658 40 V HN 0.509 nan 8.190 nan 0.000 0.452 41 A N 0.209 122.986 122.820 -0.071 0.000 1.883 41 A HA -0.179 4.142 4.320 0.000 0.000 0.217 41 A C 2.441 180.040 177.584 0.025 0.000 1.186 41 A CA 2.290 54.329 52.037 0.003 0.000 0.624 41 A CB -0.847 18.190 19.000 0.062 0.000 0.822 41 A HN 0.578 nan 8.150 nan 0.000 0.444 42 A N -0.317 122.504 122.820 0.002 0.000 1.902 42 A HA -0.181 4.139 4.320 0.000 0.000 0.217 42 A C 1.915 179.506 177.584 0.012 0.000 1.181 42 A CA 1.719 53.764 52.037 0.014 0.000 0.623 42 A CB -0.552 18.450 19.000 0.003 0.000 0.818 42 A HN 0.652 nan 8.150 nan 0.000 0.443 43 E N -0.075 120.127 120.200 0.003 0.000 2.077 43 E HA -0.169 4.181 4.350 0.000 0.000 0.193 43 E C 1.790 178.399 176.600 0.014 0.000 0.989 43 E CA 1.170 57.571 56.400 0.002 0.000 0.800 43 E CB -0.187 29.514 29.700 0.001 0.000 0.746 43 E HN 0.552 nan 8.360 nan 0.000 0.452 44 N N 0.723 119.454 118.700 0.053 0.000 2.188 44 N HA -0.095 4.645 4.740 0.000 0.000 0.184 44 N C 1.950 177.516 175.510 0.094 0.000 1.018 44 N CA 0.835 53.950 53.050 0.108 0.000 0.858 44 N CB -0.069 38.516 38.487 0.163 0.000 0.989 44 N HN 0.179 nan 8.380 nan 0.000 0.426 45 I N 1.328 121.944 120.570 0.078 0.000 2.226 45 I HA -0.239 3.931 4.170 0.000 0.000 0.245 45 I C 2.360 178.502 176.117 0.041 0.000 1.100 45 I CA 0.918 62.265 61.300 0.078 0.000 1.374 45 I CB -0.263 37.777 38.000 0.066 0.000 1.057 45 I HN 0.052 nan 8.210 nan 0.000 0.413 46 A N 0.529 123.358 122.820 0.015 0.000 1.902 46 A HA -0.216 4.104 4.320 0.000 0.000 0.217 46 A C 2.230 179.799 177.584 -0.025 0.000 1.181 46 A CA 1.487 53.519 52.037 -0.008 0.000 0.623 46 A CB -0.731 18.261 19.000 -0.014 0.000 0.818 46 A HN 0.365 nan 8.150 nan 0.000 0.443 47 L N -0.116 121.077 121.223 -0.049 0.000 2.056 47 L HA -0.088 4.253 4.340 0.000 0.000 0.207 47 L C 2.446 179.294 176.870 -0.038 0.000 1.078 47 L CA 1.750 56.528 54.840 -0.105 0.000 0.749 47 L CB -0.608 41.281 42.059 -0.284 0.000 0.901 47 L HN 0.164 nan 8.230 nan 0.000 0.433 48 V N -1.154 118.783 119.914 0.038 0.000 2.287 48 V HA -0.323 3.797 4.120 0.000 0.000 0.248 48 V C 2.768 178.881 176.094 0.033 0.000 1.053 48 V CA 1.943 64.300 62.300 0.096 0.000 1.027 48 V CB -0.905 31.030 31.823 0.186 0.000 0.646 48 V HN 0.620 nan 8.190 nan 0.000 0.447 49 S N -0.704 114.996 115.700 0.000 0.000 2.356 49 S HA -0.239 4.231 4.470 0.000 0.000 0.223 49 S C 2.113 176.692 174.600 -0.035 0.000 1.032 49 S CA 2.419 60.594 58.200 -0.041 0.000 1.005 49 S CB -0.443 62.734 63.200 -0.038 0.000 0.867 49 S HN 0.705 nan 8.310 nan 0.000 0.449 50 T N 2.817 117.356 114.554 -0.025 0.000 2.652 50 T HA -0.044 4.306 4.350 0.000 0.000 0.267 50 T C 1.754 176.449 174.700 -0.010 0.000 1.039 50 T CA 1.701 63.789 62.100 -0.020 0.000 1.153 50 T CB -0.501 68.350 68.868 -0.028 0.000 0.863 50 T HN 0.334 nan 8.240 nan 0.000 0.428 51 L N 1.604 122.823 121.223 -0.007 0.000 2.141 51 L HA -0.084 4.256 4.340 0.000 0.000 0.209 51 L C 2.831 179.718 176.870 0.027 0.000 1.094 51 L CA 1.249 56.089 54.840 -0.001 0.000 0.763 51 L CB -0.715 41.350 42.059 0.009 0.000 0.908 51 L HN 0.374 nan 8.230 nan 0.000 0.437 52 S N -0.329 115.403 115.700 0.052 0.000 2.442 52 S HA -0.178 4.292 4.470 0.000 0.000 0.236 52 S C 1.730 176.391 174.600 0.101 0.000 1.007 52 S CA 0.829 59.103 58.200 0.123 0.000 0.965 52 S CB -0.298 62.864 63.200 -0.063 0.000 0.773 52 S HN 0.434 nan 8.310 nan 0.000 0.504 53 K N 0.522 120.946 120.400 0.040 0.000 2.487 53 K HA 0.314 4.635 4.320 0.000 0.000 0.192 53 K C 1.418 178.070 176.600 0.086 0.000 1.027 53 K CA 0.248 56.563 56.287 0.047 0.000 1.054 53 K CB -0.100 32.412 32.500 0.020 0.000 0.824 53 K HN 0.415 nan 8.250 nan 0.000 0.510 54 L N 0.784 122.058 121.223 0.085 0.000 2.262 54 L HA 0.039 4.379 4.340 0.000 0.000 0.197 54 L C -0.823 176.162 176.870 0.191 0.000 1.073 54 L CA 0.260 55.196 54.840 0.159 0.000 0.800 54 L CB -1.256 40.852 42.059 0.082 0.000 0.987 54 L HN -0.012 nan 8.230 nan 0.000 0.470 55 P HA -0.127 nan 4.420 nan 0.000 0.219 55 P C 1.704 179.115 177.300 0.186 0.000 1.150 55 P CA 1.357 64.374 63.100 -0.138 0.000 0.814 55 P CB 0.118 31.237 31.700 -0.969 0.000 0.787 56 L N 0.039 121.413 121.223 0.251 0.000 2.610 56 L HA 0.007 4.347 4.340 0.000 0.000 0.232 56 L C 2.239 179.322 176.870 0.357 0.000 1.149 56 L CA 1.356 56.433 54.840 0.395 0.000 0.872 56 L CB -1.221 40.948 42.059 0.184 0.000 0.992 56 L HN 0.092 nan 8.230 nan 0.000 0.447 57 T N -3.774 110.945 114.554 0.276 0.000 3.148 57 T HA 0.157 4.508 4.350 0.000 0.000 0.253 57 T C 1.126 175.979 174.700 0.255 0.000 1.134 57 T CA 0.552 62.793 62.100 0.236 0.000 1.051 57 T CB 0.193 69.174 68.868 0.188 0.000 0.959 57 T HN 0.238 nan 8.240 nan 0.000 0.525 58 A N 0.223 123.162 122.820 0.199 0.000 2.637 58 A HA 0.629 4.949 4.320 0.000 0.000 0.293 58 A C 0.159 177.600 177.584 -0.238 0.000 1.216 58 A CA -0.665 51.303 52.037 -0.116 0.000 0.956 58 A CB -0.353 18.440 19.000 -0.345 0.000 1.174 58 A HN 0.481 nan 8.150 nan 0.000 0.525 59 F N 0.175 120.190 119.950 0.108 0.000 2.928 59 F HA 0.373 4.900 4.527 0.000 0.000 0.337 59 F C 1.447 177.398 175.800 0.252 0.000 1.259 59 F CA -0.586 57.495 58.000 0.136 0.000 1.267 59 F CB 0.578 39.516 39.000 -0.103 0.000 0.986 59 F HN 0.300 nan 8.300 nan 0.000 0.507 60 G N 0.900 109.906 108.800 0.345 0.000 2.683 60 G HA2 0.276 4.236 3.960 0.000 0.000 0.260 60 G HA3 0.276 4.236 3.960 0.000 0.000 0.260 60 G C -2.489 172.631 174.900 0.368 0.000 1.238 60 G CA -1.163 44.123 45.100 0.311 0.000 0.934 60 G HN -0.062 nan 8.290 nan 0.000 0.534 61 P HA 0.163 nan 4.420 nan 0.000 0.264 61 P C 0.849 178.148 177.300 -0.002 0.000 1.183 61 P CA 1.431 64.604 63.100 0.122 0.000 0.763 61 P CB 0.753 32.505 31.700 0.087 0.000 0.807 62 G N 2.316 111.009 108.800 -0.179 0.000 2.162 62 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 62 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 62 G C 0.551 175.326 174.900 -0.208 0.000 0.976 62 G CA 0.520 45.495 45.100 -0.207 0.000 0.655 62 G HN 0.728 nan 8.290 nan 0.000 0.533 63 T N -1.268 113.170 114.554 -0.194 0.000 3.273 63 T HA 0.375 4.725 4.350 0.000 0.000 0.254 63 T C 1.356 175.958 174.700 -0.163 0.000 1.002 63 T CA 0.772 62.818 62.100 -0.090 0.000 0.913 63 T CB 0.229 69.124 68.868 0.045 0.000 1.056 63 T HN 0.424 nan 8.240 nan 0.000 0.576 64 D N 0.274 120.343 120.400 -0.551 0.000 2.349 64 D HA 0.179 4.819 4.640 0.000 0.000 0.215 64 D C 0.652 176.826 176.300 -0.209 0.000 1.016 64 D CA 0.180 53.856 54.000 -0.540 0.000 0.870 64 D CB 0.009 40.294 40.800 -0.859 0.000 0.917 64 D HN 0.672 nan 8.370 nan 0.000 0.524 65 K N -1.279 119.024 120.400 -0.162 0.000 2.507 65 K HA 0.654 4.974 4.320 0.000 0.000 0.284 65 K C 0.688 177.263 176.600 -0.043 0.000 1.038 65 K CA -0.525 55.715 56.287 -0.079 0.000 0.903 65 K CB 0.787 nan 32.500 nan 0.000 1.531 65 K HN 0.304 nan 8.250 nan 0.000 0.430 66 G N -1.003 107.791 108.800 -0.009 0.000 2.296 66 G HA2 0.056 4.016 3.960 0.000 0.000 0.188 66 G HA3 0.056 4.016 3.960 0.000 0.000 0.188 66 G C -0.066 174.894 174.900 0.099 0.000 1.000 66 G CA 0.995 46.108 45.100 0.023 0.000 0.672 66 G HN 1.946 nan 8.290 nan 0.000 0.483 67 H N -0.965 118.086 119.070 -0.031 0.000 2.987 67 H HA 0.516 5.072 4.556 0.000 0.000 0.316 67 H C 0.557 175.877 175.328 -0.013 0.000 1.380 67 H CA 0.409 56.446 56.048 -0.019 0.000 1.160 67 H CB 0.756 30.506 29.762 -0.019 0.000 1.865 67 H HN 0.756 nan 8.280 nan 0.000 0.521 68 G N 0.978 109.580 108.800 -0.330 0.000 2.414 68 G HA2 0.410 4.370 3.960 0.000 0.000 0.236 68 G HA3 0.410 4.370 3.960 0.000 0.000 0.236 68 G C -0.534 174.412 174.900 0.077 0.000 1.293 68 G CA 0.718 45.755 45.100 -0.105 0.000 0.869 68 G HN 0.576 nan 8.290 nan 0.000 0.556 69 T N 0.232 114.825 114.554 0.066 0.000 2.932 69 T HA 0.397 4.747 4.350 0.000 0.000 0.318 69 T C 0.103 174.856 174.700 0.089 0.000 1.265 69 T CA -0.648 61.515 62.100 0.105 0.000 1.036 69 T CB 1.591 70.536 68.868 0.129 0.000 1.209 69 T HN 0.511 nan 8.240 nan 0.000 0.484 70 E N 1.557 121.815 120.200 0.095 0.000 2.501 70 E HA 0.372 4.723 4.350 0.000 0.000 0.200 70 E C 0.400 177.064 176.600 0.106 0.000 1.016 70 E CA -0.400 56.041 56.400 0.067 0.000 0.921 70 E CB 0.734 30.440 29.700 0.010 0.000 1.034 70 E HN 0.660 nan 8.360 nan 0.000 0.468 71 A N 1.945 124.886 122.820 0.202 0.000 2.454 71 A HA 0.127 4.447 4.320 0.000 0.000 0.260 71 A C 0.123 177.858 177.584 0.253 0.000 1.106 71 A CA -0.022 52.174 52.037 0.265 0.000 0.780 71 A CB 0.187 19.474 19.000 0.478 0.000 1.044 71 A HN 0.036 nan 8.150 nan 0.000 0.498 72 K N 3.173 123.681 120.400 0.180 0.000 2.202 72 K HA 0.211 4.531 4.320 0.000 0.000 0.264 72 K C -1.694 175.066 176.600 0.266 0.000 1.010 72 K CA -1.521 54.869 56.287 0.172 0.000 0.940 72 K CB 0.546 33.108 32.500 0.104 0.000 0.983 72 K HN 0.356 nan 8.250 nan 0.000 0.475 73 P HA -0.234 nan 4.420 nan 0.000 0.217 73 P C 0.738 178.218 177.300 0.300 0.000 1.148 73 P CA 1.257 64.542 63.100 0.307 0.000 0.828 73 P CB 0.085 31.882 31.700 0.162 0.000 0.783 74 A N -0.632 122.310 122.820 0.203 0.000 2.076 74 A HA -0.174 4.146 4.320 0.000 0.000 0.220 74 A C 2.282 179.999 177.584 0.221 0.000 1.160 74 A CA 1.501 53.669 52.037 0.217 0.000 0.653 74 A CB -1.714 17.375 19.000 0.148 0.000 0.801 74 A HN 0.063 nan 8.150 nan 0.000 0.455 75 V N -1.583 118.305 119.914 -0.044 0.000 2.324 75 V HA -0.293 3.827 4.120 0.000 0.000 0.250 75 V C 2.286 177.852 176.094 -0.879 0.000 1.060 75 V CA 1.915 63.646 62.300 -0.949 0.000 1.042 75 V CB -0.772 30.015 31.823 -1.727 0.000 0.650 75 V HN 0.827 nan 8.190 nan 0.000 0.450 76 W N -1.010 120.206 121.300 -0.140 0.000 2.630 76 W HA 0.112 4.772 4.660 0.000 0.000 0.271 76 W C 2.445 178.960 176.519 -0.007 0.000 1.244 76 W CA 0.742 58.048 57.345 -0.065 0.000 1.353 76 W CB -0.440 29.000 29.460 -0.034 0.000 1.080 76 W HN 0.266 nan 8.180 nan 0.000 0.594 77 S N -0.611 115.221 115.700 0.219 0.000 2.501 77 S HA -0.074 4.396 4.470 0.000 0.000 0.220 77 S C 0.337 175.012 174.600 0.124 0.000 0.997 77 S CA 0.645 58.939 58.200 0.156 0.000 0.919 77 S CB -0.059 63.226 63.200 0.142 0.000 0.778 77 S HN 0.036 nan 8.310 nan 0.000 0.523 78 D N 0.930 121.414 120.400 0.141 0.000 2.795 78 D HA 0.552 5.192 4.640 0.000 0.000 0.335 78 D C 0.816 177.188 176.300 0.120 0.000 1.262 78 D CA -0.240 53.857 54.000 0.161 0.000 0.885 78 D CB 0.264 41.215 40.800 0.252 0.000 1.047 78 D HN 0.060 nan 8.370 nan 0.000 0.500 79 A N 1.338 124.189 122.820 0.052 0.000 1.933 79 A HA 0.020 4.340 4.320 0.000 0.000 0.218 79 A C 2.208 179.810 177.584 0.029 0.000 1.175 79 A CA 1.649 53.687 52.037 0.003 0.000 0.628 79 A CB -0.415 18.594 19.000 0.014 0.000 0.814 79 A HN 0.486 nan 8.150 nan 0.000 0.444 80 A N -0.444 122.406 122.820 0.050 0.000 1.902 80 A HA 0.116 4.436 4.320 0.000 0.000 0.217 80 A C 2.387 180.004 177.584 0.054 0.000 1.181 80 A CA 1.917 53.979 52.037 0.042 0.000 0.623 80 A CB -1.309 17.718 19.000 0.046 0.000 0.818 80 A HN 0.698 nan 8.150 nan 0.000 0.443 81 G N -1.508 107.369 108.800 0.128 0.000 2.402 81 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 81 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 81 G C 1.440 176.425 174.900 0.141 0.000 1.162 81 G CA 1.076 46.318 45.100 0.236 0.000 0.777 81 G HN 0.430 nan 8.290 nan 0.000 0.539 82 F N 1.751 121.490 119.950 -0.351 0.000 2.134 82 F HA 0.010 4.537 4.527 0.000 0.000 0.299 82 F C 2.555 178.089 175.800 -0.443 0.000 1.097 82 F CA 1.785 59.241 58.000 -0.907 0.000 1.264 82 F CB -0.062 38.298 39.000 -1.066 0.000 1.001 82 F HN 0.141 nan 8.300 nan 0.000 0.479 83 K N 0.720 120.990 120.400 -0.218 0.000 2.097 83 K HA -0.066 4.254 4.320 0.000 0.000 0.206 83 K C 2.064 178.561 176.600 -0.171 0.000 1.049 83 K CA 1.475 57.646 56.287 -0.194 0.000 0.933 83 K CB -0.725 31.733 32.500 -0.070 0.000 0.717 83 K HN 0.214 nan 8.250 nan 0.000 0.442 84 A N 0.596 123.353 122.820 -0.105 0.000 1.902 84 A HA -0.029 4.291 4.320 0.000 0.000 0.217 84 A C 2.393 179.925 177.584 -0.087 0.000 1.181 84 A CA 1.930 53.930 52.037 -0.061 0.000 0.623 84 A CB -1.086 17.912 19.000 -0.005 0.000 0.818 84 A HN 0.440 nan 8.150 nan 0.000 0.443 85 A N -0.116 122.624 122.820 -0.135 0.000 1.902 85 A HA 0.154 4.474 4.320 0.000 0.000 0.217 85 A C 2.505 179.961 177.584 -0.214 0.000 1.181 85 A CA 2.109 54.054 52.037 -0.154 0.000 0.623 85 A CB -1.009 17.904 19.000 -0.145 0.000 0.818 85 A HN 1.050 nan 8.150 nan 0.000 0.443 86 A N -0.036 122.565 122.820 -0.364 0.000 1.902 86 A HA -0.181 4.139 4.320 0.000 0.000 0.217 86 A C 1.771 179.322 177.584 -0.055 0.000 1.181 86 A CA 1.915 53.806 52.037 -0.243 0.000 0.623 86 A CB -0.562 18.217 19.000 -0.368 0.000 0.818 86 A HN 0.449 nan 8.150 nan 0.000 0.443 87 D N -0.661 119.689 120.400 -0.084 0.000 2.178 87 D HA -0.108 4.532 4.640 0.000 0.000 0.202 87 D C 1.877 178.159 176.300 -0.030 0.000 0.974 87 D CA 1.314 55.284 54.000 -0.049 0.000 0.841 87 D CB -0.203 40.567 40.800 -0.050 0.000 0.953 87 D HN 0.584 nan 8.370 nan 0.000 0.478 88 K N -0.233 120.157 120.400 -0.017 0.000 2.057 88 K HA -0.158 4.162 4.320 0.000 0.000 0.207 88 K C 2.072 178.694 176.600 0.037 0.000 1.049 88 K CA 0.690 56.977 56.287 0.000 0.000 0.931 88 K CB -0.211 32.290 32.500 0.001 0.000 0.714 88 K HN 0.017 nan 8.250 nan 0.000 0.440 89 F N 1.473 121.356 119.950 -0.112 0.000 2.102 89 F HA -0.122 4.405 4.527 0.000 0.000 0.298 89 F C 2.016 177.762 175.800 -0.090 0.000 1.105 89 F CA 1.470 59.402 58.000 -0.114 0.000 1.239 89 F CB -0.800 38.123 39.000 -0.129 0.000 0.991 89 F HN 0.085 nan 8.300 nan 0.000 0.474 90 A N 0.482 123.176 122.820 -0.211 0.000 1.940 90 A HA -0.071 4.249 4.320 0.000 0.000 0.219 90 A C 2.444 179.893 177.584 -0.225 0.000 1.176 90 A CA 1.989 53.847 52.037 -0.299 0.000 0.631 90 A CB -1.596 17.319 19.000 -0.142 0.000 0.814 90 A HN 0.540 nan 8.150 nan 0.000 0.446 91 A N -0.244 122.494 122.820 -0.136 0.000 1.902 91 A HA 0.184 4.504 4.320 0.000 0.000 0.217 91 A C 2.496 180.016 177.584 -0.107 0.000 1.181 91 A CA 2.015 53.993 52.037 -0.098 0.000 0.623 91 A CB -0.954 18.011 19.000 -0.058 0.000 0.818 91 A HN 1.037 nan 8.150 nan 0.000 0.443 92 A N -0.592 122.158 122.820 -0.117 0.000 1.898 92 A HA 0.021 4.341 4.320 0.000 0.000 0.216 92 A C 2.193 179.690 177.584 -0.144 0.000 1.181 92 A CA 1.713 53.692 52.037 -0.097 0.000 0.620 92 A CB -0.874 18.095 19.000 -0.053 0.000 0.819 92 A HN 0.387 nan 8.150 nan 0.000 0.442 93 V N 0.642 120.385 119.914 -0.286 0.000 2.427 93 V HA -0.224 3.896 4.120 0.000 0.000 0.248 93 V C 2.102 178.096 176.094 -0.166 0.000 1.051 93 V CA 2.171 64.299 62.300 -0.287 0.000 1.048 93 V CB -0.815 30.691 31.823 -0.527 0.000 0.666 93 V HN 0.476 nan 8.190 nan 0.000 0.456 94 D N 0.309 120.618 120.400 -0.151 0.000 2.104 94 D HA -0.162 4.478 4.640 0.000 0.000 0.194 94 D C 2.261 178.523 176.300 -0.062 0.000 0.994 94 D CA 1.291 55.235 54.000 -0.095 0.000 0.830 94 D CB -0.191 40.560 40.800 -0.082 0.000 0.959 94 D HN 0.427 nan 8.370 nan 0.000 0.452 95 K N -0.006 120.360 120.400 -0.058 0.000 2.097 95 K HA -0.115 4.205 4.320 0.000 0.000 0.206 95 K C 2.083 178.670 176.600 -0.021 0.000 1.049 95 K CA 0.349 56.616 56.287 -0.034 0.000 0.933 95 K CB -0.171 32.311 32.500 -0.029 0.000 0.717 95 K HN 0.046 nan 8.250 nan 0.000 0.442 96 L N 2.058 123.269 121.223 -0.020 0.000 2.017 96 L HA -0.208 4.132 4.340 0.000 0.000 0.208 96 L C 2.097 178.972 176.870 0.008 0.000 1.073 96 L CA 1.873 56.720 54.840 0.011 0.000 0.745 96 L CB -0.520 41.565 42.059 0.044 0.000 0.894 96 L HN 0.203 nan 8.230 nan 0.000 0.432 97 D N -0.511 119.881 120.400 -0.013 0.000 2.104 97 D HA -0.223 4.417 4.640 0.000 0.000 0.194 97 D C 1.997 178.295 176.300 -0.003 0.000 0.994 97 D CA 1.499 55.492 54.000 -0.010 0.000 0.830 97 D CB 0.189 40.970 40.800 -0.031 0.000 0.959 97 D HN 0.452 nan 8.370 nan 0.000 0.452 98 A N 0.969 123.784 122.820 -0.009 0.000 1.902 98 A HA -0.030 4.290 4.320 0.000 0.000 0.217 98 A C 2.456 180.044 177.584 0.007 0.000 1.181 98 A CA 2.484 54.518 52.037 -0.004 0.000 0.623 98 A CB -0.850 18.145 19.000 -0.009 0.000 0.818 98 A HN 0.351 nan 8.150 nan 0.000 0.443 99 A N -0.476 122.348 122.820 0.007 0.000 1.902 99 A HA 0.123 4.443 4.320 0.000 0.000 0.217 99 A C 2.428 180.033 177.584 0.035 0.000 1.181 99 A CA 1.904 53.949 52.037 0.014 0.000 0.623 99 A CB -1.420 17.579 19.000 -0.001 0.000 0.818 99 A HN 0.762 nan 8.150 nan 0.000 0.443 100 G N -0.313 108.509 108.800 0.037 0.000 2.442 100 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 100 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 100 G C 1.663 176.590 174.900 0.045 0.000 1.141 100 G CA 1.175 46.305 45.100 0.050 0.000 0.763 100 G HN 0.593 nan 8.290 nan 0.000 0.554 101 K N 0.054 120.472 120.400 0.030 0.000 2.155 101 K HA -0.042 4.278 4.320 0.000 0.000 0.203 101 K C 2.878 179.498 176.600 0.034 0.000 1.052 101 K CA 1.490 57.792 56.287 0.024 0.000 0.948 101 K CB -0.158 32.349 32.500 0.013 0.000 0.728 101 K HN 0.475 nan 8.250 nan 0.000 0.448 102 T N -2.572 112.006 114.554 0.040 0.000 2.985 102 T HA 0.024 4.374 4.350 0.000 0.000 0.266 102 T C 1.652 176.399 174.700 0.079 0.000 1.076 102 T CA 0.910 63.039 62.100 0.049 0.000 1.135 102 T CB -0.194 68.698 68.868 0.041 0.000 0.890 102 T HN 0.339 nan 8.240 nan 0.000 0.480 103 G N 1.476 110.342 108.800 0.111 0.000 2.168 103 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 103 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 103 G C -0.161 174.896 174.900 0.262 0.000 0.977 103 G CA 0.295 45.517 45.100 0.202 0.000 0.659 103 G HN 0.753 nan 8.290 nan 0.000 0.533 104 D N -0.393 120.092 120.400 0.143 0.000 2.339 104 D HA 0.270 4.910 4.640 0.000 0.000 0.256 104 D C 1.289 177.601 176.300 0.020 0.000 1.214 104 D CA -0.554 53.502 54.000 0.094 0.000 0.877 104 D CB 0.201 41.032 40.800 0.051 0.000 1.111 104 D HN 0.049 nan 8.370 nan 0.000 0.478 105 F N 4.479 124.295 119.950 -0.222 0.000 2.091 105 F HA -0.236 4.291 4.527 0.000 0.000 0.299 105 F C 2.069 177.720 175.800 -0.247 0.000 1.103 105 F CA 2.021 59.730 58.000 -0.486 0.000 1.228 105 F CB -0.022 38.549 39.000 -0.715 0.000 0.984 105 F HN 0.510 nan 8.300 nan 0.000 0.477 106 A N -0.246 122.590 122.820 0.026 0.000 1.902 106 A HA -0.219 4.101 4.320 0.000 0.000 0.217 106 A C 2.130 179.660 177.584 -0.090 0.000 1.181 106 A CA 1.756 53.792 52.037 -0.002 0.000 0.623 106 A CB -0.822 18.207 19.000 0.048 0.000 0.818 106 A HN 0.602 nan 8.150 nan 0.000 0.443 107 Q N -0.592 119.168 119.800 -0.067 0.000 2.119 107 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 107 Q C 2.031 177.976 176.000 -0.092 0.000 0.972 107 Q CA 1.421 57.190 55.803 -0.056 0.000 0.847 107 Q CB -0.303 28.422 28.738 -0.021 0.000 0.903 107 Q HN 0.741 nan 8.270 nan 0.000 0.433 108 I N 0.815 121.295 120.570 -0.150 0.000 2.179 108 I HA -0.300 3.870 4.170 0.000 0.000 0.242 108 I C 2.509 178.487 176.117 -0.231 0.000 1.088 108 I CA 1.199 62.397 61.300 -0.169 0.000 1.357 108 I CB -0.230 37.657 38.000 -0.188 0.000 1.051 108 I HN 0.136 nan 8.210 nan 0.000 0.409 109 K N 1.263 121.424 120.400 -0.397 0.000 2.057 109 K HA -0.195 4.125 4.320 0.000 0.000 0.207 109 K C 2.188 178.705 176.600 -0.140 0.000 1.049 109 K CA 1.535 57.622 56.287 -0.332 0.000 0.931 109 K CB -0.133 32.118 32.500 -0.414 0.000 0.714 109 K HN 0.297 nan 8.250 nan 0.000 0.440 110 A N 0.873 123.632 122.820 -0.101 0.000 1.902 110 A HA -0.099 4.221 4.320 0.000 0.000 0.217 110 A C 2.311 179.885 177.584 -0.017 0.000 1.181 110 A CA 1.893 53.904 52.037 -0.043 0.000 0.623 110 A CB -0.817 18.164 19.000 -0.032 0.000 0.818 110 A HN 0.484 nan 8.150 nan 0.000 0.443 111 A N -0.770 122.039 122.820 -0.019 0.000 1.968 111 A HA 0.102 4.422 4.320 0.000 0.000 0.217 111 A C 2.176 179.809 177.584 0.083 0.000 1.169 111 A CA 1.463 53.511 52.037 0.018 0.000 0.638 111 A CB -0.742 18.264 19.000 0.010 0.000 0.812 111 A HN 0.342 nan 8.150 nan 0.000 0.446 112 V N -0.040 119.919 119.914 0.075 0.000 2.343 112 V HA -0.202 3.918 4.120 0.000 0.000 0.247 112 V C 2.788 179.004 176.094 0.203 0.000 1.051 112 V CA 2.016 64.422 62.300 0.176 0.000 1.036 112 V CB -1.296 30.503 31.823 -0.039 0.000 0.654 112 V HN 0.603 nan 8.190 nan 0.000 0.451 113 G N -0.824 108.026 108.800 0.083 0.000 2.418 113 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 113 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 113 G C 1.473 176.419 174.900 0.076 0.000 1.158 113 G CA 0.755 45.899 45.100 0.073 0.000 0.771 113 G HN 0.553 nan 8.290 nan 0.000 0.545 114 E N -0.104 120.130 120.200 0.057 0.000 2.077 114 E HA -0.100 4.250 4.350 0.000 0.000 0.193 114 E C 2.792 179.420 176.600 0.047 0.000 0.989 114 E CA 1.439 57.861 56.400 0.038 0.000 0.800 114 E CB -0.216 29.495 29.700 0.017 0.000 0.746 114 E HN 0.333 nan 8.360 nan 0.000 0.452 115 T N 0.235 114.832 114.554 0.072 0.000 2.708 115 T HA -0.123 4.227 4.350 0.000 0.000 0.266 115 T C 1.921 176.611 174.700 -0.017 0.000 1.037 115 T CA 1.260 63.374 62.100 0.022 0.000 1.146 115 T CB -0.596 68.255 68.868 -0.029 0.000 0.865 115 T HN 0.363 nan 8.240 nan 0.000 0.435 116 G N 0.969 109.833 108.800 0.106 0.000 2.442 116 G HA2 -0.090 3.870 3.960 0.000 0.000 0.219 116 G HA3 -0.090 3.870 3.960 0.000 0.000 0.219 116 G C 1.732 176.638 174.900 0.009 0.000 1.141 116 G CA 0.989 46.150 45.100 0.103 0.000 0.763 116 G HN 0.573 nan 8.290 nan 0.000 0.554 117 G N 0.949 109.762 108.800 0.022 0.000 2.432 117 G HA2 0.049 4.009 3.960 0.000 0.000 0.219 117 G HA3 0.049 4.009 3.960 0.000 0.000 0.219 117 G C 1.974 176.852 174.900 -0.037 0.000 1.135 117 G CA 1.476 46.572 45.100 -0.007 0.000 0.767 117 G HN 0.652 nan 8.290 nan 0.000 0.550 118 A N 0.000 122.806 122.820 -0.024 0.000 1.929 118 A HA 0.006 4.326 4.320 0.000 0.000 0.216 118 A C 2.578 180.058 177.584 -0.173 0.000 1.176 118 A CA 1.634 53.653 52.037 -0.029 0.000 0.628 118 A CB -0.829 18.233 19.000 0.103 0.000 0.816 118 A HN 0.434 nan 8.150 nan 0.000 0.444 119 C N -0.546 118.596 119.300 -0.263 0.000 2.413 119 C HA -0.097 4.363 4.460 0.000 0.000 0.277 119 C C 2.941 177.575 174.990 -0.593 0.000 1.228 119 C CA 1.389 60.084 59.018 -0.539 0.000 1.731 119 C CB -1.112 26.337 27.740 -0.484 0.000 2.042 119 C HN 0.662 nan 8.230 nan 0.000 0.468 120 K N 1.031 121.242 120.400 -0.315 0.000 2.097 120 K HA -0.030 4.290 4.320 0.000 0.000 0.205 120 K C 2.056 178.587 176.600 -0.114 0.000 1.050 120 K CA 1.742 57.917 56.287 -0.188 0.000 0.938 120 K CB -1.184 31.269 32.500 -0.078 0.000 0.718 120 K HN 0.680 nan 8.250 nan 0.000 0.442 121 G N -0.578 108.163 108.800 -0.099 0.000 2.408 121 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 121 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 121 G C 1.916 176.813 174.900 -0.006 0.000 1.150 121 G CA 0.993 46.068 45.100 -0.043 0.000 0.776 121 G HN 0.597 nan 8.290 nan 0.000 0.542 122 C N 0.077 119.355 119.300 -0.037 0.000 2.476 122 C HA 0.055 4.515 4.460 0.000 0.000 0.278 122 C C 2.536 177.660 174.990 0.222 0.000 1.274 122 C CA 1.193 60.278 59.018 0.111 0.000 1.713 122 C CB -1.229 26.469 27.740 -0.070 0.000 2.039 122 C HN 0.640 nan 8.230 nan 0.000 0.484 123 H N -0.167 118.885 119.070 -0.029 0.000 2.353 123 H HA -0.142 4.414 4.556 0.000 0.000 0.300 123 H C 1.788 177.091 175.328 -0.042 0.000 1.090 123 H CA 1.516 57.540 56.048 -0.040 0.000 1.327 123 H CB -0.078 29.634 29.762 -0.082 0.000 1.383 123 H HN 0.494 nan 8.280 nan 0.000 0.508 124 D N 0.379 120.824 120.400 0.074 0.000 2.133 124 D HA -0.150 4.490 4.640 0.000 0.000 0.195 124 D C 2.353 178.588 176.300 -0.110 0.000 0.997 124 D CA 1.904 55.893 54.000 -0.018 0.000 0.840 124 D CB -0.052 40.728 40.800 -0.033 0.000 0.947 124 D HN 0.530 nan 8.370 nan 0.000 0.452 125 K N -0.462 119.811 120.400 -0.212 0.000 2.284 125 K HA 0.110 4.430 4.320 0.000 0.000 0.198 125 K C 1.541 177.678 176.600 -0.772 0.000 1.048 125 K CA 0.440 56.370 56.287 -0.595 0.000 0.987 125 K CB -0.275 31.659 32.500 -0.944 0.000 0.800 125 K HN 0.183 nan 8.250 nan 0.000 0.486 126 F N -0.358 119.607 119.950 0.024 0.000 2.817 126 F HA 0.381 4.908 4.527 0.000 0.000 0.333 126 F C 0.478 176.264 175.800 -0.022 0.000 1.085 126 F CA -0.499 57.504 58.000 0.005 0.000 1.170 126 F CB 1.167 40.213 39.000 0.077 0.000 1.066 126 F HN -0.028 nan 8.300 nan 0.000 0.564 127 K N 0.561 121.015 120.400 0.090 0.000 2.324 127 K HA 0.320 4.640 4.320 0.000 0.000 0.253 127 K C 0.745 177.318 176.600 -0.045 0.000 0.932 127 K CA 0.010 56.282 56.287 -0.025 0.000 0.799 127 K CB 2.086 34.435 32.500 -0.253 0.000 1.154 127 K HN -0.141 nan 8.250 nan 0.000 0.425 128 E N 1.914 122.096 120.200 -0.029 0.000 2.046 128 E HA -0.045 4.305 4.350 0.000 0.000 0.190 128 E C 0.522 177.088 176.600 -0.056 0.000 0.982 128 E CA 1.700 58.084 56.400 -0.027 0.000 0.800 128 E CB -0.154 29.543 29.700 -0.005 0.000 0.756 128 E HN 0.783 nan 8.360 nan 0.000 0.449 129 K N 0.000 120.348 120.400 -0.087 0.000 2.780 129 K HA 0.000 4.320 4.320 0.000 0.000 0.191 129 K CA 0.000 nan 56.287 nan 0.000 0.838 129 K CB 0.000 nan 32.500 nan 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543