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_B 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 0.000 175.463 176.000 -0.896 0.000 1.003 1 Q CA 0.000 55.392 55.803 -0.685 0.000 1.022 1 Q CB 0.000 nan 28.738 nan 0.000 1.108 2 F N 1.432 121.309 119.950 -0.122 0.000 2.427 2 F HA 0.450 4.977 4.527 0.000 0.000 0.348 2 F C 1.464 177.216 175.800 -0.079 0.000 1.125 2 F CA -0.780 57.150 58.000 -0.117 0.000 0.989 2 F CB 2.261 41.177 39.000 -0.140 0.000 1.165 2 F HN 0.563 nan 8.300 nan 0.000 0.442 3 Q N 1.133 120.976 119.800 0.072 0.000 2.079 3 Q HA 0.052 4.392 4.340 0.000 0.000 0.200 3 Q C 1.225 177.242 176.000 0.028 0.000 0.974 3 Q CA 1.810 57.630 55.803 0.029 0.000 0.840 3 Q CB -0.339 28.407 28.738 0.014 0.000 0.898 3 Q HN 0.685 nan 8.270 nan 0.000 0.430 4 K N -0.051 120.362 120.400 0.022 0.000 2.444 4 K HA 0.515 4.835 4.320 0.000 0.000 0.252 4 K C -2.567 173.986 176.600 -0.078 0.000 0.993 4 K CA -1.500 54.774 56.287 -0.021 0.000 0.847 4 K CB 0.253 32.731 32.500 -0.037 0.000 1.340 4 K HN -0.024 nan 8.250 nan 0.000 0.446 5 P HA -0.116 nan 4.420 nan 0.000 0.218 5 P C 1.572 178.643 177.300 -0.382 0.000 1.148 5 P CA 1.730 64.718 63.100 -0.187 0.000 0.822 5 P CB -0.128 31.501 31.700 -0.119 0.000 0.784 6 G N 0.352 108.720 108.800 -0.720 0.000 2.442 6 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 6 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 6 G C 1.193 175.844 174.900 -0.416 0.000 1.141 6 G CA 0.920 45.355 45.100 -1.108 0.000 0.763 6 G HN 0.186 nan 8.290 nan 0.000 0.554 7 D N 1.002 121.256 120.400 -0.244 0.000 2.117 7 D HA -0.016 4.624 4.640 0.000 0.000 0.198 7 D C 2.822 178.965 176.300 -0.263 0.000 0.982 7 D CA 1.195 55.138 54.000 -0.095 0.000 0.828 7 D CB -0.503 40.347 40.800 0.085 0.000 0.967 7 D HN 0.314 nan 8.370 nan 0.000 0.464 8 A N 0.739 123.241 122.820 -0.529 0.000 1.902 8 A HA -0.135 4.185 4.320 0.000 0.000 0.217 8 A C 2.376 179.633 177.584 -0.544 0.000 1.181 8 A CA 0.926 52.365 52.037 -0.997 0.000 0.623 8 A CB -0.715 17.820 19.000 -0.775 0.000 0.818 8 A HN 0.177 nan 8.150 nan 0.000 0.443 9 I N -0.529 119.836 120.570 -0.342 0.000 2.179 9 I HA -0.251 3.919 4.170 0.000 0.000 0.242 9 I C 2.513 178.558 176.117 -0.120 0.000 1.088 9 I CA 1.636 62.811 61.300 -0.208 0.000 1.357 9 I CB -0.404 37.532 38.000 -0.107 0.000 1.051 9 I HN 0.406 nan 8.210 nan 0.000 0.409 10 E N -0.190 119.955 120.200 -0.093 0.000 2.110 10 E HA -0.268 4.082 4.350 0.000 0.000 0.193 10 E C 2.047 178.649 176.600 0.003 0.000 0.988 10 E CA 1.355 57.744 56.400 -0.019 0.000 0.804 10 E CB -0.187 29.515 29.700 0.003 0.000 0.745 10 E HN 0.515 nan 8.360 nan 0.000 0.458 11 Y N 2.331 122.535 120.300 -0.161 0.000 2.114 11 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 11 Y C 2.510 178.316 175.900 -0.155 0.000 1.143 11 Y CA 2.115 60.142 58.100 -0.121 0.000 1.135 11 Y CB 0.036 38.419 38.460 -0.128 0.000 0.980 11 Y HN -0.100 nan 8.280 nan 0.000 0.499 12 R N 0.214 120.685 120.500 -0.048 0.000 2.075 12 R HA -0.180 4.160 4.340 0.000 0.000 0.232 12 R C 1.962 178.216 176.300 -0.077 0.000 1.126 12 R CA 1.845 57.845 56.100 -0.168 0.000 0.963 12 R CB -0.976 29.139 30.300 -0.308 0.000 0.858 12 R HN 0.447 nan 8.270 nan 0.000 0.435 13 Q N 1.065 120.894 119.800 0.048 0.000 2.061 13 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 13 Q C 2.360 178.410 176.000 0.083 0.000 0.984 13 Q CA 2.274 58.167 55.803 0.150 0.000 0.846 13 Q CB -0.060 28.732 28.738 0.090 0.000 0.902 13 Q HN 0.399 nan 8.270 nan 0.000 0.421 14 S N 0.597 116.282 115.700 -0.025 0.000 2.356 14 S HA -0.187 4.283 4.470 0.000 0.000 0.223 14 S C 2.049 176.592 174.600 -0.094 0.000 1.032 14 S CA 1.084 59.250 58.200 -0.057 0.000 1.005 14 S CB -0.327 62.809 63.200 -0.107 0.000 0.867 14 S HN 0.517 nan 8.310 nan 0.000 0.449 15 A N 0.916 123.593 122.820 -0.239 0.000 1.902 15 A HA -0.037 4.283 4.320 0.000 0.000 0.217 15 A C 1.837 179.363 177.584 -0.097 0.000 1.181 15 A CA 1.362 53.245 52.037 -0.256 0.000 0.623 15 A CB -0.879 17.859 19.000 -0.436 0.000 0.818 15 A HN 0.446 nan 8.150 nan 0.000 0.443 16 F N 0.717 120.678 119.950 0.019 0.000 2.171 16 F HA -0.118 4.409 4.527 0.000 0.000 0.300 16 F C 2.747 178.582 175.800 0.059 0.000 1.090 16 F CA 1.635 59.667 58.000 0.053 0.000 1.293 16 F CB -1.218 37.825 39.000 0.072 0.000 1.013 16 F HN 0.133 nan 8.300 nan 0.000 0.486 17 T N 0.755 115.440 114.554 0.219 0.000 2.684 17 T HA -0.176 4.174 4.350 0.000 0.000 0.267 17 T C 2.258 177.039 174.700 0.135 0.000 1.036 17 T CA 1.394 63.581 62.100 0.145 0.000 1.148 17 T CB -0.551 68.374 68.868 0.095 0.000 0.863 17 T HN 0.162 nan 8.240 nan 0.000 0.436 18 L N 0.125 121.422 121.223 0.124 0.000 2.056 18 L HA -0.029 4.311 4.340 0.000 0.000 0.207 18 L C 2.476 179.494 176.870 0.248 0.000 1.078 18 L CA 1.120 56.065 54.840 0.175 0.000 0.749 18 L CB -0.659 41.481 42.059 0.135 0.000 0.901 18 L HN 0.265 nan 8.230 nan 0.000 0.433 19 I N 0.292 120.988 120.570 0.210 0.000 2.127 19 I HA -0.328 3.842 4.170 0.000 0.000 0.241 19 I C 2.853 179.139 176.117 0.281 0.000 1.075 19 I CA 1.419 62.868 61.300 0.248 0.000 1.334 19 I CB -0.475 37.675 38.000 0.249 0.000 1.040 19 I HN 0.212 nan 8.210 nan 0.000 0.405 20 A N 0.567 123.532 122.820 0.241 0.000 1.902 20 A HA -0.264 4.056 4.320 0.000 0.000 0.217 20 A C 2.202 179.899 177.584 0.190 0.000 1.181 20 A CA 2.117 54.293 52.037 0.232 0.000 0.623 20 A CB -0.885 18.221 19.000 0.176 0.000 0.818 20 A HN 0.542 nan 8.150 nan 0.000 0.443 21 N N -0.971 117.797 118.700 0.114 0.000 2.106 21 N HA -0.191 4.550 4.740 0.000 0.000 0.188 21 N C 1.697 177.156 175.510 -0.085 0.000 1.029 21 N CA 1.566 54.604 53.050 -0.020 0.000 0.848 21 N CB -0.411 38.007 38.487 -0.115 0.000 1.007 21 N HN 0.649 nan 8.380 nan 0.000 0.423 22 H N -0.757 118.388 119.070 0.126 0.000 2.389 22 H HA -0.097 4.459 4.556 0.000 0.000 0.299 22 H C 1.785 177.204 175.328 0.153 0.000 1.081 22 H CA 0.842 56.961 56.048 0.117 0.000 1.345 22 H CB -0.505 29.322 29.762 0.107 0.000 1.393 22 H HN 0.265 nan 8.280 nan 0.000 0.520 23 F N 1.603 121.645 119.950 0.153 0.000 2.134 23 F HA -0.092 4.435 4.527 0.000 0.000 0.299 23 F C 2.508 178.350 175.800 0.070 0.000 1.097 23 F CA 1.407 59.474 58.000 0.111 0.000 1.264 23 F CB -0.606 38.467 39.000 0.121 0.000 1.001 23 F HN 0.067 nan 8.300 nan 0.000 0.479 24 G N 0.097 108.897 108.800 0.000 0.000 2.432 24 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 24 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 24 G C 1.817 176.648 174.900 -0.116 0.000 1.135 24 G CA 0.631 45.669 45.100 -0.103 0.000 0.767 24 G HN 0.342 nan 8.290 nan 0.000 0.550 25 R N -0.171 120.290 120.500 -0.065 0.000 2.081 25 R HA -0.020 4.320 4.340 0.000 0.000 0.235 25 R C 2.609 178.884 176.300 -0.042 0.000 1.131 25 R CA 1.202 57.279 56.100 -0.038 0.000 0.960 25 R CB -0.542 29.757 30.300 -0.003 0.000 0.856 25 R HN 0.311 nan 8.270 nan 0.000 0.436 26 V N 1.182 121.050 119.914 -0.077 0.000 2.307 26 V HA -0.212 3.908 4.120 0.000 0.000 0.245 26 V C 2.508 178.493 176.094 -0.183 0.000 1.045 26 V CA 1.920 64.166 62.300 -0.090 0.000 1.024 26 V CB -0.814 30.961 31.823 -0.080 0.000 0.651 26 V HN 0.389 nan 8.190 nan 0.000 0.449 27 A N 0.220 122.820 122.820 -0.366 0.000 1.940 27 A HA -0.162 4.158 4.320 0.000 0.000 0.219 27 A C 2.431 179.921 177.584 -0.156 0.000 1.176 27 A CA 2.218 54.045 52.037 -0.348 0.000 0.631 27 A CB -0.804 17.910 19.000 -0.478 0.000 0.814 27 A HN 0.591 nan 8.150 nan 0.000 0.446 28 A N -0.507 122.253 122.820 -0.100 0.000 1.902 28 A HA -0.143 4.177 4.320 0.000 0.000 0.217 28 A C 2.261 179.862 177.584 0.028 0.000 1.181 28 A CA 1.866 53.886 52.037 -0.028 0.000 0.623 28 A CB -0.544 18.448 19.000 -0.014 0.000 0.818 28 A HN 0.560 nan 8.150 nan 0.000 0.443 29 M N -0.589 119.048 119.600 0.062 0.000 2.086 29 M HA -0.134 4.346 4.480 0.000 0.000 0.261 29 M C 2.561 178.972 176.300 0.185 0.000 1.067 29 M CA 1.541 56.955 55.300 0.190 0.000 1.116 29 M CB -0.479 32.309 32.600 0.313 0.000 1.348 29 M HN 0.450 nan 8.290 nan 0.000 0.407 30 A N -0.011 122.783 122.820 -0.043 0.000 1.972 30 A HA -0.191 4.129 4.320 0.000 0.000 0.219 30 A C 1.925 179.488 177.584 -0.035 0.000 1.169 30 A CA 1.500 53.384 52.037 -0.255 0.000 0.635 30 A CB -0.645 18.163 19.000 -0.320 0.000 0.810 30 A HN 0.607 nan 8.150 nan 0.000 0.446 31 Q N -1.617 118.184 119.800 0.002 0.000 2.444 31 Q HA 0.274 4.614 4.340 0.000 0.000 0.206 31 Q C 0.957 176.998 176.000 0.068 0.000 0.948 31 Q CA 0.330 56.147 55.803 0.024 0.000 0.946 31 Q CB 0.129 28.863 28.738 -0.006 0.000 1.027 31 Q HN 0.866 nan 8.270 nan 0.000 0.513 32 G N 1.509 110.381 108.800 0.120 0.000 2.160 32 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 32 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 32 G C 0.495 175.429 174.900 0.057 0.000 1.022 32 G CA 0.443 45.601 45.100 0.097 0.000 0.741 32 G HN 0.319 nan 8.290 nan 0.000 0.508 33 K N -0.529 119.903 120.400 0.054 0.000 2.353 33 K HA 0.576 4.896 4.320 0.000 0.000 0.195 33 K C 0.926 177.549 176.600 0.039 0.000 1.031 33 K CA 0.828 57.136 56.287 0.035 0.000 1.079 33 K CB 0.857 33.369 32.500 0.020 0.000 0.857 33 K HN 0.796 nan 8.250 nan 0.000 0.535 34 A N 1.789 124.646 122.820 0.062 0.000 2.572 34 A HA 0.540 4.861 4.320 0.000 0.000 0.295 34 A C -2.877 174.766 177.584 0.098 0.000 1.072 34 A CA -1.512 50.564 52.037 0.065 0.000 0.691 34 A CB 0.906 19.943 19.000 0.061 0.000 1.291 34 A HN -0.160 nan 8.150 nan 0.000 0.404 35 P HA 0.276 nan 4.420 nan 0.000 0.269 35 P C -0.793 176.620 177.300 0.187 0.000 1.215 35 P CA 0.056 63.218 63.100 0.102 0.000 0.780 35 P CB 0.175 31.907 31.700 0.054 0.000 0.898 36 F N 2.904 122.876 119.950 0.037 0.000 2.445 36 F HA 0.261 4.788 4.527 0.000 0.000 0.359 36 F C 0.042 175.879 175.800 0.061 0.000 1.101 36 F CA -0.544 57.511 58.000 0.092 0.000 1.177 36 F CB 0.101 39.168 39.000 0.112 0.000 1.110 36 F HN 0.132 nan 8.300 nan 0.000 0.522 37 D N 5.247 125.401 120.400 -0.409 0.000 2.440 37 D HA 0.350 4.990 4.640 0.000 0.000 0.252 37 D C 0.507 176.430 176.300 -0.629 0.000 1.180 37 D CA -0.091 53.633 54.000 -0.459 0.000 0.894 37 D CB 1.840 42.535 40.800 -0.176 0.000 1.111 37 D HN 0.676 nan 8.370 nan 0.000 0.544 38 A N 4.507 126.809 122.820 -0.863 0.000 1.933 38 A HA -0.157 4.163 4.320 0.000 0.000 0.218 38 A C 1.986 179.456 177.584 -0.191 0.000 1.175 38 A CA 1.329 53.038 52.037 -0.547 0.000 0.628 38 A CB -0.171 18.635 19.000 -0.323 0.000 0.814 38 A HN 0.576 nan 8.150 nan 0.000 0.444 39 K N -0.297 120.005 120.400 -0.162 0.000 2.025 39 K HA -0.082 4.238 4.320 0.000 0.000 0.207 39 K C 1.770 178.339 176.600 -0.051 0.000 1.049 39 K CA 1.629 57.870 56.287 -0.078 0.000 0.933 39 K CB -0.251 32.210 32.500 -0.066 0.000 0.714 39 K HN 0.205 nan 8.250 nan 0.000 0.438 40 V N 1.326 121.202 119.914 -0.064 0.000 2.358 40 V HA -0.217 3.903 4.120 0.000 0.000 0.246 40 V C 2.426 178.525 176.094 0.009 0.000 1.047 40 V CA 1.889 64.177 62.300 -0.020 0.000 1.035 40 V CB -0.620 31.191 31.823 -0.020 0.000 0.658 40 V HN 0.506 nan 8.190 nan 0.000 0.452 41 A N 0.132 122.953 122.820 0.001 0.000 1.908 41 A HA -0.156 4.164 4.320 0.000 0.000 0.218 41 A C 2.437 180.058 177.584 0.062 0.000 1.181 41 A CA 2.193 54.269 52.037 0.066 0.000 0.627 41 A CB -0.808 18.285 19.000 0.155 0.000 0.818 41 A HN 0.571 nan 8.150 nan 0.000 0.445 42 A N -0.274 122.569 122.820 0.037 0.000 1.902 42 A HA -0.178 4.142 4.320 0.000 0.000 0.217 42 A C 1.915 179.515 177.584 0.027 0.000 1.181 42 A CA 1.707 53.764 52.037 0.034 0.000 0.623 42 A CB -0.540 18.472 19.000 0.019 0.000 0.818 42 A HN 0.647 nan 8.150 nan 0.000 0.443 43 E N -0.103 120.109 120.200 0.020 0.000 2.077 43 E HA -0.159 4.191 4.350 0.000 0.000 0.193 43 E C 1.753 178.366 176.600 0.022 0.000 0.989 43 E CA 1.125 57.533 56.400 0.014 0.000 0.800 43 E CB -0.169 29.538 29.700 0.013 0.000 0.746 43 E HN 0.551 nan 8.360 nan 0.000 0.452 44 N N 0.689 119.427 118.700 0.064 0.000 2.216 44 N HA -0.081 4.660 4.740 0.000 0.000 0.183 44 N C 1.939 177.510 175.510 0.101 0.000 1.017 44 N CA 0.780 53.899 53.050 0.114 0.000 0.861 44 N CB -0.025 38.569 38.487 0.178 0.000 0.986 44 N HN 0.178 nan 8.380 nan 0.000 0.428 45 I N 1.375 121.998 120.570 0.088 0.000 2.226 45 I HA -0.246 3.924 4.170 0.000 0.000 0.245 45 I C 2.378 178.521 176.117 0.044 0.000 1.100 45 I CA 0.989 62.341 61.300 0.086 0.000 1.374 45 I CB -0.291 37.754 38.000 0.074 0.000 1.057 45 I HN 0.049 nan 8.210 nan 0.000 0.413 46 A N 0.530 123.362 122.820 0.018 0.000 1.933 46 A HA -0.184 4.136 4.320 0.000 0.000 0.218 46 A C 2.375 179.944 177.584 -0.024 0.000 1.175 46 A CA 1.380 53.414 52.037 -0.006 0.000 0.628 46 A CB -0.751 18.242 19.000 -0.011 0.000 0.814 46 A HN 0.419 nan 8.150 nan 0.000 0.444 47 L N -0.395 120.798 121.223 -0.049 0.000 2.056 47 L HA -0.127 4.213 4.340 0.000 0.000 0.207 47 L C 2.510 179.355 176.870 -0.042 0.000 1.078 47 L CA 1.164 55.939 54.840 -0.107 0.000 0.749 47 L CB -0.294 41.586 42.059 -0.298 0.000 0.901 47 L HN 0.281 nan 8.230 nan 0.000 0.433 48 V N -0.998 118.938 119.914 0.036 0.000 2.332 48 V HA -0.334 3.786 4.120 0.000 0.000 0.248 48 V C 2.699 178.812 176.094 0.031 0.000 1.055 48 V CA 2.051 64.407 62.300 0.092 0.000 1.038 48 V CB -0.513 31.418 31.823 0.179 0.000 0.651 48 V HN 0.476 nan 8.190 nan 0.000 0.450 49 S N -0.665 115.033 115.700 -0.003 0.000 2.356 49 S HA -0.229 4.241 4.470 0.000 0.000 0.223 49 S C 2.120 176.699 174.600 -0.035 0.000 1.032 49 S CA 2.363 60.537 58.200 -0.043 0.000 1.005 49 S CB -0.428 62.748 63.200 -0.041 0.000 0.867 49 S HN 0.696 nan 8.310 nan 0.000 0.449 50 T N 2.791 117.331 114.554 -0.024 0.000 2.684 50 T HA -0.039 4.311 4.350 0.000 0.000 0.267 50 T C 1.743 176.439 174.700 -0.007 0.000 1.036 50 T CA 1.661 63.750 62.100 -0.019 0.000 1.148 50 T CB -0.464 68.388 68.868 -0.026 0.000 0.863 50 T HN 0.326 nan 8.240 nan 0.000 0.436 51 L N 1.524 122.745 121.223 -0.003 0.000 2.141 51 L HA -0.076 4.264 4.340 0.000 0.000 0.209 51 L C 2.850 179.738 176.870 0.032 0.000 1.094 51 L CA 1.251 56.094 54.840 0.004 0.000 0.763 51 L CB -0.683 41.386 42.059 0.016 0.000 0.908 51 L HN 0.372 nan 8.230 nan 0.000 0.437 52 S N -0.330 115.403 115.700 0.055 0.000 2.442 52 S HA -0.184 4.286 4.470 0.000 0.000 0.236 52 S C 1.737 176.401 174.600 0.107 0.000 1.007 52 S CA 0.854 59.132 58.200 0.130 0.000 0.965 52 S CB -0.308 62.852 63.200 -0.066 0.000 0.773 52 S HN 0.419 nan 8.310 nan 0.000 0.504 53 K N 0.490 120.916 120.400 0.043 0.000 2.487 53 K HA 0.316 4.636 4.320 0.000 0.000 0.192 53 K C 1.359 178.011 176.600 0.087 0.000 1.027 53 K CA 0.233 56.549 56.287 0.048 0.000 1.054 53 K CB -0.094 32.418 32.500 0.020 0.000 0.824 53 K HN 0.424 nan 8.250 nan 0.000 0.510 54 L N 0.591 121.867 121.223 0.089 0.000 2.262 54 L HA 0.051 4.391 4.340 0.000 0.000 0.197 54 L C -0.890 176.103 176.870 0.206 0.000 1.073 54 L CA 0.166 55.108 54.840 0.170 0.000 0.800 54 L CB -1.134 40.986 42.059 0.102 0.000 0.987 54 L HN -0.023 nan 8.230 nan 0.000 0.470 55 P HA -0.121 nan 4.420 nan 0.000 0.219 55 P C 1.667 179.092 177.300 0.209 0.000 1.150 55 P CA 1.330 64.365 63.100 -0.108 0.000 0.814 55 P CB 0.132 31.280 31.700 -0.921 0.000 0.787 56 L N 0.002 121.378 121.223 0.256 0.000 2.610 56 L HA 0.023 4.363 4.340 0.000 0.000 0.232 56 L C 2.177 179.261 176.870 0.357 0.000 1.149 56 L CA 1.267 56.342 54.840 0.392 0.000 0.872 56 L CB -1.145 41.009 42.059 0.157 0.000 0.992 56 L HN 0.090 nan 8.230 nan 0.000 0.447 57 T N -3.887 110.836 114.554 0.281 0.000 3.129 57 T HA 0.176 4.526 4.350 0.000 0.000 0.251 57 T C 1.098 175.952 174.700 0.256 0.000 1.117 57 T CA 0.517 62.760 62.100 0.239 0.000 1.034 57 T CB 0.237 69.222 68.868 0.195 0.000 0.968 57 T HN 0.223 nan 8.240 nan 0.000 0.526 58 A N 0.325 123.257 122.820 0.187 0.000 2.676 58 A HA 0.630 4.950 4.320 0.000 0.000 0.297 58 A C 0.049 177.483 177.584 -0.250 0.000 1.132 58 A CA -0.676 51.270 52.037 -0.151 0.000 0.972 58 A CB -0.382 18.353 19.000 -0.441 0.000 1.197 58 A HN 0.483 nan 8.150 nan 0.000 0.524 59 F N 0.241 120.248 119.950 0.095 0.000 2.893 59 F HA 0.392 4.920 4.527 0.000 0.000 0.340 59 F C 1.373 177.328 175.800 0.258 0.000 1.300 59 F CA -0.601 57.483 58.000 0.139 0.000 1.227 59 F CB 0.681 39.619 39.000 -0.104 0.000 1.044 59 F HN 0.305 nan 8.300 nan 0.000 0.512 60 G N 1.068 110.075 108.800 0.345 0.000 2.653 60 G HA2 0.330 4.290 3.960 0.000 0.000 0.265 60 G HA3 0.330 4.290 3.960 0.000 0.000 0.265 60 G C -2.466 172.657 174.900 0.371 0.000 1.237 60 G CA -1.243 44.044 45.100 0.313 0.000 0.946 60 G HN -0.043 nan 8.290 nan 0.000 0.522 61 P HA 0.157 nan 4.420 nan 0.000 0.268 61 P C 0.805 178.083 177.300 -0.037 0.000 1.205 61 P CA 1.241 64.403 63.100 0.103 0.000 0.771 61 P CB 0.908 32.655 31.700 0.079 0.000 0.858 62 G N 2.214 110.880 108.800 -0.224 0.000 2.159 62 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 62 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 62 G C 0.532 175.301 174.900 -0.219 0.000 0.977 62 G CA 0.546 45.516 45.100 -0.217 0.000 0.652 62 G HN 0.789 nan 8.290 nan 0.000 0.531 63 T N -1.440 112.971 114.554 -0.238 0.000 3.251 63 T HA 0.393 4.743 4.350 0.000 0.000 0.259 63 T C 1.262 175.830 174.700 -0.221 0.000 0.998 63 T CA 0.801 62.821 62.100 -0.133 0.000 0.905 63 T CB 0.227 69.095 68.868 -0.000 0.000 1.067 63 T HN 0.412 nan 8.240 nan 0.000 0.569 64 D N 0.106 120.153 120.400 -0.588 0.000 2.360 64 D HA 0.087 4.727 4.640 0.000 0.000 0.210 64 D C 0.155 176.301 176.300 -0.257 0.000 1.047 64 D CA -0.233 53.297 54.000 -0.783 0.000 0.854 64 D CB 0.324 40.254 40.800 -1.450 0.000 0.936 64 D HN 0.196 nan 8.370 nan 0.000 0.514 65 K N -0.549 119.762 120.400 -0.149 0.000 2.477 65 K HA 0.678 4.998 4.320 0.000 0.000 0.255 65 K C 0.096 176.708 176.600 0.020 0.000 0.952 65 K CA -0.323 55.929 56.287 -0.059 0.000 0.826 65 K CB 1.678 34.128 32.500 -0.083 0.000 1.331 65 K HN 0.465 nan 8.250 nan 0.000 0.437 66 G N 0.747 109.545 108.800 -0.003 0.000 2.728 66 G HA2 -0.127 3.833 3.960 0.000 0.000 0.294 66 G HA3 -0.127 3.833 3.960 0.000 0.000 0.294 66 G C -0.206 174.707 174.900 0.022 0.000 1.342 66 G CA 0.196 45.253 45.100 -0.072 0.000 0.866 66 G HN 1.275 nan 8.290 nan 0.000 0.534 67 H N -1.132 117.927 119.070 -0.018 0.000 2.861 67 H HA -0.203 4.353 4.556 0.000 0.000 0.289 67 H C 2.056 177.381 175.328 -0.005 0.000 1.176 67 H CA 2.452 58.492 56.048 -0.013 0.000 1.146 67 H CB -1.584 28.165 29.762 -0.022 0.000 1.330 67 H HN 2.769 nan 8.280 nan 0.000 0.379 68 G N -0.167 108.661 108.800 0.047 0.000 2.153 68 G HA2 -0.333 3.627 3.960 0.000 0.000 0.252 68 G HA3 -0.333 3.627 3.960 0.000 0.000 0.252 68 G C 0.417 175.351 174.900 0.056 0.000 0.994 68 G CA 1.030 46.154 45.100 0.041 0.000 0.698 68 G HN 0.775 nan 8.290 nan 0.000 0.521 69 T N -0.196 114.402 114.554 0.074 0.000 2.940 69 T HA 0.388 4.738 4.350 0.000 0.000 0.309 69 T C 1.181 175.931 174.700 0.084 0.000 1.056 69 T CA 0.978 63.132 62.100 0.090 0.000 1.137 69 T CB 0.389 69.327 68.868 0.117 0.000 0.976 69 T HN 0.396 nan 8.240 nan 0.000 0.547 70 E N 2.138 122.393 120.200 0.093 0.000 2.548 70 E HA 0.299 4.649 4.350 0.000 0.000 0.206 70 E C 0.294 176.960 176.600 0.110 0.000 1.005 70 E CA -0.439 56.002 56.400 0.068 0.000 0.951 70 E CB 0.652 30.358 29.700 0.010 0.000 1.035 70 E HN 0.678 nan 8.360 nan 0.000 0.470 71 A N 1.939 124.883 122.820 0.207 0.000 2.450 71 A HA 0.148 4.469 4.320 0.000 0.000 0.255 71 A C 0.128 177.871 177.584 0.265 0.000 1.096 71 A CA -0.059 52.144 52.037 0.276 0.000 0.778 71 A CB 0.236 19.534 19.000 0.496 0.000 1.031 71 A HN 0.028 nan 8.150 nan 0.000 0.494 72 K N 3.151 123.670 120.400 0.198 0.000 2.237 72 K HA 0.214 4.534 4.320 0.000 0.000 0.270 72 K C -1.738 175.035 176.600 0.288 0.000 1.015 72 K CA -1.521 54.879 56.287 0.187 0.000 0.949 72 K CB 0.549 33.120 32.500 0.117 0.000 0.976 72 K HN 0.364 nan 8.250 nan 0.000 0.472 73 P HA -0.215 nan 4.420 nan 0.000 0.218 73 P C 0.745 178.233 177.300 0.313 0.000 1.146 73 P CA 1.144 64.435 63.100 0.318 0.000 0.813 73 P CB 0.079 31.878 31.700 0.166 0.000 0.778 74 A N -0.581 122.370 122.820 0.218 0.000 2.076 74 A HA -0.153 4.167 4.320 0.000 0.000 0.220 74 A C 2.251 179.986 177.584 0.251 0.000 1.160 74 A CA 1.363 53.539 52.037 0.233 0.000 0.653 74 A CB -1.671 17.421 19.000 0.154 0.000 0.801 74 A HN 0.069 nan 8.150 nan 0.000 0.455 75 V N -1.717 118.185 119.914 -0.021 0.000 2.392 75 V HA -0.273 3.847 4.120 0.000 0.000 0.249 75 V C 2.209 177.779 176.094 -0.874 0.000 1.059 75 V CA 1.775 63.510 62.300 -0.942 0.000 1.051 75 V CB -0.743 30.011 31.823 -1.782 0.000 0.658 75 V HN 0.835 nan 8.190 nan 0.000 0.455 76 W N -0.472 120.750 121.300 -0.131 0.000 2.683 76 W HA 0.078 4.738 4.660 0.000 0.000 0.267 76 W C 2.629 179.146 176.519 -0.004 0.000 1.243 76 W CA 0.989 58.295 57.345 -0.064 0.000 1.380 76 W CB -0.555 28.883 29.460 -0.036 0.000 1.063 76 W HN 0.468 nan 8.180 nan 0.000 0.599 77 S N -0.760 115.072 115.700 0.220 0.000 2.496 77 S HA -0.082 4.389 4.470 0.000 0.000 0.224 77 S C 0.487 175.160 174.600 0.121 0.000 0.996 77 S CA 0.784 59.076 58.200 0.153 0.000 0.927 77 S CB -0.110 63.171 63.200 0.136 0.000 0.774 77 S HN -0.011 nan 8.310 nan 0.000 0.524 78 D N 0.839 121.320 120.400 0.136 0.000 2.749 78 D HA 0.636 5.277 4.640 0.000 0.000 0.338 78 D C 1.016 177.376 176.300 0.101 0.000 1.236 78 D CA -0.028 54.062 54.000 0.151 0.000 0.845 78 D CB 0.531 41.474 40.800 0.238 0.000 1.080 78 D HN 0.168 nan 8.370 nan 0.000 0.497 79 A N 1.100 123.941 122.820 0.034 0.000 1.940 79 A HA -0.031 4.289 4.320 0.000 0.000 0.219 79 A C 2.211 179.801 177.584 0.009 0.000 1.176 79 A CA 1.806 53.829 52.037 -0.023 0.000 0.631 79 A CB -0.449 18.550 19.000 -0.001 0.000 0.814 79 A HN 0.474 nan 8.150 nan 0.000 0.446 80 A N -0.574 122.267 122.820 0.036 0.000 1.930 80 A HA 0.147 4.467 4.320 0.000 0.000 0.217 80 A C 2.393 180.002 177.584 0.042 0.000 1.175 80 A CA 1.846 53.902 52.037 0.031 0.000 0.627 80 A CB -1.303 17.719 19.000 0.038 0.000 0.815 80 A HN 0.720 nan 8.150 nan 0.000 0.443 81 G N -1.459 107.407 108.800 0.110 0.000 2.408 81 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 81 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 81 G C 1.433 176.398 174.900 0.108 0.000 1.150 81 G CA 1.095 46.321 45.100 0.209 0.000 0.776 81 G HN 0.447 nan 8.290 nan 0.000 0.542 82 F N 1.446 121.160 119.950 -0.395 0.000 2.146 82 F HA 0.060 4.587 4.527 0.000 0.000 0.298 82 F C 2.557 178.080 175.800 -0.462 0.000 1.096 82 F CA 1.835 59.276 58.000 -0.933 0.000 1.275 82 F CB -0.072 38.254 39.000 -1.123 0.000 1.008 82 F HN 0.139 nan 8.300 nan 0.000 0.480 83 K N 0.188 120.458 120.400 -0.217 0.000 2.097 83 K HA -0.128 4.192 4.320 0.000 0.000 0.206 83 K C 2.198 178.697 176.600 -0.168 0.000 1.049 83 K CA 1.163 57.334 56.287 -0.194 0.000 0.933 83 K CB -0.368 32.087 32.500 -0.074 0.000 0.717 83 K HN 0.277 nan 8.250 nan 0.000 0.442 84 A N 1.098 123.856 122.820 -0.103 0.000 1.902 84 A HA -0.099 4.222 4.320 0.000 0.000 0.217 84 A C 2.339 179.873 177.584 -0.083 0.000 1.181 84 A CA 1.837 53.839 52.037 -0.059 0.000 0.623 84 A CB -0.823 18.175 19.000 -0.003 0.000 0.818 84 A HN 0.486 nan 8.150 nan 0.000 0.443 85 A N -0.222 122.522 122.820 -0.127 0.000 1.933 85 A HA 0.185 4.505 4.320 0.000 0.000 0.218 85 A C 2.483 179.945 177.584 -0.204 0.000 1.175 85 A CA 1.994 53.949 52.037 -0.137 0.000 0.628 85 A CB -0.936 17.995 19.000 -0.115 0.000 0.814 85 A HN 1.025 nan 8.150 nan 0.000 0.444 86 A N 0.066 122.673 122.820 -0.354 0.000 1.902 86 A HA -0.168 4.152 4.320 0.000 0.000 0.217 86 A C 1.761 179.312 177.584 -0.056 0.000 1.181 86 A CA 1.863 53.758 52.037 -0.238 0.000 0.623 86 A CB -0.546 18.237 19.000 -0.362 0.000 0.818 86 A HN 0.439 nan 8.150 nan 0.000 0.443 87 D N -0.571 119.779 120.400 -0.083 0.000 2.144 87 D HA -0.122 4.518 4.640 0.000 0.000 0.200 87 D C 1.872 178.152 176.300 -0.033 0.000 0.978 87 D CA 1.387 55.356 54.000 -0.052 0.000 0.833 87 D CB -0.211 40.558 40.800 -0.052 0.000 0.961 87 D HN 0.598 nan 8.370 nan 0.000 0.470 88 K N -0.241 120.148 120.400 -0.019 0.000 2.057 88 K HA -0.159 4.161 4.320 0.000 0.000 0.207 88 K C 2.076 178.698 176.600 0.036 0.000 1.049 88 K CA 0.677 56.964 56.287 -0.000 0.000 0.931 88 K CB -0.220 32.281 32.500 0.002 0.000 0.714 88 K HN 0.021 nan 8.250 nan 0.000 0.440 89 F N 1.481 121.363 119.950 -0.114 0.000 2.102 89 F HA -0.121 4.406 4.527 0.000 0.000 0.298 89 F C 2.025 177.769 175.800 -0.093 0.000 1.105 89 F CA 1.482 59.413 58.000 -0.116 0.000 1.239 89 F CB -0.782 38.139 39.000 -0.131 0.000 0.991 89 F HN 0.090 nan 8.300 nan 0.000 0.474 90 A N 0.480 123.164 122.820 -0.227 0.000 1.908 90 A HA -0.077 4.243 4.320 0.000 0.000 0.218 90 A C 2.440 179.886 177.584 -0.230 0.000 1.181 90 A CA 2.024 53.878 52.037 -0.305 0.000 0.627 90 A CB -1.605 17.308 19.000 -0.146 0.000 0.818 90 A HN 0.538 nan 8.150 nan 0.000 0.445 91 A N -0.287 122.449 122.820 -0.140 0.000 1.898 91 A HA 0.198 4.519 4.320 0.000 0.000 0.216 91 A C 2.490 180.007 177.584 -0.111 0.000 1.181 91 A CA 1.972 53.948 52.037 -0.101 0.000 0.620 91 A CB -0.939 18.024 19.000 -0.061 0.000 0.819 91 A HN 1.038 nan 8.150 nan 0.000 0.442 92 A N -0.550 122.197 122.820 -0.122 0.000 1.898 92 A HA 0.020 4.340 4.320 0.000 0.000 0.216 92 A C 2.187 179.678 177.584 -0.155 0.000 1.181 92 A CA 1.692 53.667 52.037 -0.103 0.000 0.620 92 A CB -0.872 18.096 19.000 -0.053 0.000 0.819 92 A HN 0.383 nan 8.150 nan 0.000 0.442 93 V N 0.519 120.250 119.914 -0.306 0.000 2.407 93 V HA -0.256 3.864 4.120 0.000 0.000 0.248 93 V C 2.288 178.280 176.094 -0.170 0.000 1.055 93 V CA 2.403 64.522 62.300 -0.300 0.000 1.049 93 V CB -0.827 30.677 31.823 -0.531 0.000 0.662 93 V HN 0.687 nan 8.190 nan 0.000 0.455 94 D N 0.255 120.563 120.400 -0.152 0.000 2.123 94 D HA -0.193 4.447 4.640 0.000 0.000 0.196 94 D C 2.221 178.483 176.300 -0.063 0.000 0.992 94 D CA 1.437 55.380 54.000 -0.094 0.000 0.833 94 D CB -0.084 40.665 40.800 -0.084 0.000 0.954 94 D HN 0.380 nan 8.370 nan 0.000 0.455 95 K N -0.517 119.847 120.400 -0.060 0.000 2.148 95 K HA -0.106 4.215 4.320 0.000 0.000 0.204 95 K C 2.056 178.643 176.600 -0.021 0.000 1.050 95 K CA 0.505 56.771 56.287 -0.035 0.000 0.942 95 K CB -0.148 32.334 32.500 -0.030 0.000 0.724 95 K HN 0.175 nan 8.250 nan 0.000 0.446 96 L N 1.797 123.008 121.223 -0.021 0.000 2.056 96 L HA -0.175 4.165 4.340 0.000 0.000 0.207 96 L C 1.815 178.690 176.870 0.009 0.000 1.078 96 L CA 1.866 56.713 54.840 0.012 0.000 0.749 96 L CB -0.418 41.665 42.059 0.040 0.000 0.901 96 L HN 0.077 nan 8.230 nan 0.000 0.433 97 D N -0.601 119.791 120.400 -0.014 0.000 2.104 97 D HA -0.180 4.460 4.640 0.000 0.000 0.194 97 D C 2.176 178.475 176.300 -0.003 0.000 0.994 97 D CA 1.430 55.424 54.000 -0.010 0.000 0.830 97 D CB -0.038 40.744 40.800 -0.031 0.000 0.959 97 D HN 0.436 nan 8.370 nan 0.000 0.452 98 A N 0.480 123.295 122.820 -0.009 0.000 1.908 98 A HA -0.050 4.270 4.320 0.000 0.000 0.218 98 A C 2.331 179.920 177.584 0.009 0.000 1.181 98 A CA 2.415 54.450 52.037 -0.003 0.000 0.627 98 A CB -0.910 18.085 19.000 -0.008 0.000 0.818 98 A HN 0.286 nan 8.150 nan 0.000 0.445 99 A N -0.538 122.287 122.820 0.009 0.000 1.898 99 A HA 0.148 4.468 4.320 0.000 0.000 0.216 99 A C 2.417 180.025 177.584 0.041 0.000 1.181 99 A CA 1.846 53.894 52.037 0.018 0.000 0.620 99 A CB -1.376 17.625 19.000 0.002 0.000 0.819 99 A HN 0.746 nan 8.150 nan 0.000 0.442 100 G N -0.249 108.575 108.800 0.041 0.000 2.442 100 G HA2 -0.247 3.714 3.960 0.000 0.000 0.219 100 G HA3 -0.247 3.714 3.960 0.000 0.000 0.219 100 G C 1.681 176.608 174.900 0.046 0.000 1.141 100 G CA 1.178 46.310 45.100 0.053 0.000 0.763 100 G HN 0.584 nan 8.290 nan 0.000 0.554 101 K N 0.058 120.477 120.400 0.031 0.000 2.057 101 K HA -0.070 4.250 4.320 0.000 0.000 0.206 101 K C 2.931 179.552 176.600 0.034 0.000 1.050 101 K CA 1.665 57.967 56.287 0.025 0.000 0.935 101 K CB -0.291 32.218 32.500 0.014 0.000 0.715 101 K HN 0.473 nan 8.250 nan 0.000 0.439 102 T N -2.624 111.954 114.554 0.041 0.000 2.951 102 T HA 0.028 4.378 4.350 0.000 0.000 0.268 102 T C 1.631 176.379 174.700 0.079 0.000 1.073 102 T CA 0.922 63.052 62.100 0.050 0.000 1.134 102 T CB -0.194 68.701 68.868 0.044 0.000 0.884 102 T HN 0.378 nan 8.240 nan 0.000 0.479 103 G N 1.474 110.338 108.800 0.108 0.000 2.168 103 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 103 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 103 G C -0.147 174.918 174.900 0.275 0.000 0.977 103 G CA 0.272 45.486 45.100 0.189 0.000 0.659 103 G HN 0.757 nan 8.290 nan 0.000 0.533 104 D N -0.345 120.152 120.400 0.162 0.000 2.339 104 D HA 0.263 4.903 4.640 0.000 0.000 0.256 104 D C 1.272 177.613 176.300 0.068 0.000 1.214 104 D CA -0.497 53.578 54.000 0.126 0.000 0.877 104 D CB 0.192 41.032 40.800 0.066 0.000 1.111 104 D HN 0.073 nan 8.370 nan 0.000 0.478 105 F N 4.439 124.299 119.950 -0.150 0.000 2.095 105 F HA -0.216 4.311 4.527 0.000 0.000 0.298 105 F C 2.126 177.780 175.800 -0.244 0.000 1.104 105 F CA 1.998 59.727 58.000 -0.451 0.000 1.232 105 F CB 0.015 38.586 39.000 -0.715 0.000 0.987 105 F HN 0.515 nan 8.300 nan 0.000 0.475 106 A N -0.373 122.452 122.820 0.009 0.000 1.933 106 A HA -0.263 4.057 4.320 0.000 0.000 0.218 106 A C 2.220 179.739 177.584 -0.109 0.000 1.175 106 A CA 1.775 53.792 52.037 -0.034 0.000 0.628 106 A CB -1.009 18.015 19.000 0.039 0.000 0.814 106 A HN 0.622 nan 8.150 nan 0.000 0.444 107 Q N -0.469 119.286 119.800 -0.075 0.000 2.079 107 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 107 Q C 1.953 177.894 176.000 -0.099 0.000 0.974 107 Q CA 1.464 57.230 55.803 -0.061 0.000 0.840 107 Q CB -0.222 28.504 28.738 -0.020 0.000 0.898 107 Q HN 0.724 nan 8.270 nan 0.000 0.430 108 I N 0.718 121.194 120.570 -0.157 0.000 2.179 108 I HA -0.304 3.866 4.170 0.000 0.000 0.242 108 I C 2.580 178.547 176.117 -0.251 0.000 1.088 108 I CA 1.360 62.551 61.300 -0.182 0.000 1.357 108 I CB -0.301 37.578 38.000 -0.201 0.000 1.051 108 I HN 0.203 nan 8.210 nan 0.000 0.409 109 K N 1.311 121.462 120.400 -0.415 0.000 2.057 109 K HA -0.191 4.129 4.320 0.000 0.000 0.207 109 K C 2.217 178.720 176.600 -0.161 0.000 1.049 109 K CA 1.485 57.561 56.287 -0.352 0.000 0.931 109 K CB -0.123 32.110 32.500 -0.445 0.000 0.714 109 K HN 0.286 nan 8.250 nan 0.000 0.440 110 A N 1.084 123.832 122.820 -0.120 0.000 1.883 110 A HA -0.133 4.187 4.320 0.000 0.000 0.217 110 A C 2.334 179.902 177.584 -0.026 0.000 1.186 110 A CA 2.009 54.012 52.037 -0.056 0.000 0.624 110 A CB -0.858 18.116 19.000 -0.043 0.000 0.822 110 A HN 0.500 nan 8.150 nan 0.000 0.444 111 A N -0.810 121.995 122.820 -0.026 0.000 1.969 111 A HA 0.081 4.401 4.320 0.000 0.000 0.218 111 A C 2.205 179.839 177.584 0.084 0.000 1.169 111 A CA 1.549 53.596 52.037 0.016 0.000 0.635 111 A CB -0.791 18.216 19.000 0.012 0.000 0.810 111 A HN 0.358 nan 8.150 nan 0.000 0.445 112 V N -0.052 119.905 119.914 0.073 0.000 2.343 112 V HA -0.199 3.921 4.120 0.000 0.000 0.247 112 V C 2.809 179.021 176.094 0.196 0.000 1.051 112 V CA 2.027 64.431 62.300 0.173 0.000 1.036 112 V CB -1.343 30.443 31.823 -0.062 0.000 0.654 112 V HN 0.604 nan 8.190 nan 0.000 0.451 113 G N -0.907 107.937 108.800 0.073 0.000 2.421 113 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 113 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 113 G C 1.545 176.487 174.900 0.070 0.000 1.171 113 G CA 0.968 46.105 45.100 0.062 0.000 0.775 113 G HN 0.571 nan 8.290 nan 0.000 0.543 114 E N -0.165 120.067 120.200 0.054 0.000 2.047 114 E HA -0.123 4.227 4.350 0.000 0.000 0.191 114 E C 2.556 179.182 176.600 0.044 0.000 0.987 114 E CA 1.506 57.927 56.400 0.036 0.000 0.799 114 E CB -0.150 29.560 29.700 0.017 0.000 0.752 114 E HN 0.354 nan 8.360 nan 0.000 0.449 115 T N -0.102 114.494 114.554 0.070 0.000 2.708 115 T HA -0.126 4.224 4.350 0.000 0.000 0.266 115 T C 1.725 176.409 174.700 -0.026 0.000 1.037 115 T CA 1.253 63.362 62.100 0.015 0.000 1.146 115 T CB -0.706 68.139 68.868 -0.038 0.000 0.865 115 T HN 0.424 nan 8.240 nan 0.000 0.435 116 G N 0.997 109.861 108.800 0.107 0.000 2.440 116 G HA2 -0.112 3.848 3.960 0.000 0.000 0.218 116 G HA3 -0.112 3.848 3.960 0.000 0.000 0.218 116 G C 1.742 176.643 174.900 0.001 0.000 1.154 116 G CA 1.035 46.197 45.100 0.104 0.000 0.767 116 G HN 0.576 nan 8.290 nan 0.000 0.552 117 G N 0.994 109.803 108.800 0.016 0.000 2.442 117 G HA2 0.031 3.991 3.960 0.000 0.000 0.219 117 G HA3 0.031 3.991 3.960 0.000 0.000 0.219 117 G C 2.003 176.878 174.900 -0.042 0.000 1.141 117 G CA 1.514 46.607 45.100 -0.011 0.000 0.763 117 G HN 0.673 nan 8.290 nan 0.000 0.554 118 A N -0.002 122.800 122.820 -0.030 0.000 1.930 118 A HA -0.016 4.304 4.320 0.000 0.000 0.217 118 A C 2.592 180.070 177.584 -0.176 0.000 1.175 118 A CA 1.698 53.715 52.037 -0.032 0.000 0.627 118 A CB -0.849 18.210 19.000 0.099 0.000 0.815 118 A HN 0.447 nan 8.150 nan 0.000 0.443 119 C N -0.666 118.472 119.300 -0.271 0.000 2.413 119 C HA -0.089 4.371 4.460 0.000 0.000 0.277 119 C C 2.924 177.559 174.990 -0.592 0.000 1.228 119 C CA 1.341 60.030 59.018 -0.548 0.000 1.731 119 C CB -1.123 26.316 27.740 -0.502 0.000 2.042 119 C HN 0.654 nan 8.230 nan 0.000 0.468 120 K N 0.986 121.199 120.400 -0.312 0.000 2.057 120 K HA -0.042 4.278 4.320 0.000 0.000 0.207 120 K C 2.067 178.602 176.600 -0.107 0.000 1.049 120 K CA 1.749 57.927 56.287 -0.183 0.000 0.931 120 K CB -1.212 31.241 32.500 -0.077 0.000 0.714 120 K HN 0.687 nan 8.250 nan 0.000 0.440 121 G N -0.533 108.210 108.800 -0.094 0.000 2.418 121 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 121 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 121 G C 1.928 176.825 174.900 -0.005 0.000 1.158 121 G CA 1.053 46.128 45.100 -0.042 0.000 0.771 121 G HN 0.604 nan 8.290 nan 0.000 0.545 122 C N 0.084 119.366 119.300 -0.030 0.000 2.476 122 C HA 0.058 4.518 4.460 0.000 0.000 0.278 122 C C 2.551 177.665 174.990 0.206 0.000 1.274 122 C CA 1.234 60.317 59.018 0.109 0.000 1.713 122 C CB -1.260 26.438 27.740 -0.070 0.000 2.039 122 C HN 0.639 nan 8.230 nan 0.000 0.484 123 H N -0.115 118.935 119.070 -0.033 0.000 2.352 123 H HA -0.145 4.411 4.556 0.000 0.000 0.299 123 H C 1.796 177.102 175.328 -0.037 0.000 1.097 123 H CA 1.566 57.590 56.048 -0.041 0.000 1.311 123 H CB -0.090 29.622 29.762 -0.082 0.000 1.377 123 H HN 0.495 nan 8.280 nan 0.000 0.504 124 D N 0.339 120.786 120.400 0.078 0.000 2.123 124 D HA -0.119 4.521 4.640 0.000 0.000 0.196 124 D C 2.151 178.394 176.300 -0.094 0.000 0.992 124 D CA 1.068 55.062 54.000 -0.009 0.000 0.833 124 D CB -0.022 40.762 40.800 -0.027 0.000 0.954 124 D HN 0.177 nan 8.370 nan 0.000 0.455 125 K N -1.027 119.263 120.400 -0.183 0.000 2.323 125 K HA 0.126 4.446 4.320 0.000 0.000 0.197 125 K C 1.269 177.452 176.600 -0.695 0.000 1.043 125 K CA 0.202 56.164 56.287 -0.540 0.000 0.997 125 K CB 0.029 31.998 32.500 -0.885 0.000 0.807 125 K HN 0.250 nan 8.250 nan 0.000 0.497 126 F N 0.049 120.017 119.950 0.031 0.000 2.871 126 F HA 0.427 4.954 4.527 0.000 0.000 0.344 126 F C 0.378 176.173 175.800 -0.008 0.000 1.078 126 F CA -0.621 57.391 58.000 0.019 0.000 1.149 126 F CB 0.771 39.835 39.000 0.108 0.000 1.087 126 F HN -0.150 nan 8.300 nan 0.000 0.557 127 K N 1.224 121.685 120.400 0.101 0.000 2.345 127 K HA 0.242 4.562 4.320 0.000 0.000 0.255 127 K C 0.708 177.287 176.600 -0.035 0.000 0.934 127 K CA -0.280 55.999 56.287 -0.013 0.000 0.801 127 K CB 1.522 33.884 32.500 -0.229 0.000 1.137 127 K HN -0.109 nan 8.250 nan 0.000 0.424 128 E N 1.891 122.079 120.200 -0.019 0.000 2.047 128 E HA -0.121 4.229 4.350 0.000 0.000 0.191 128 E C 0.472 177.042 176.600 -0.049 0.000 0.987 128 E CA 1.300 57.688 56.400 -0.021 0.000 0.799 128 E CB 0.003 29.703 29.700 0.001 0.000 0.752 128 E HN 0.691 nan 8.360 nan 0.000 0.449 129 K N 0.000 120.351 120.400 -0.082 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