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 1jaf_1_A DATA FIRST_RESID 1 DATA SEQUENCE QFQKPGDAIE YRQSAFTLIA NHFGRVAAMA QGKAPFDAKV AAENIALVST DATA SEQUENCE LSKLPLTAFG PGTDKGHGTE AKPAVWSDAA GFKAAADKFA AAVDKLDAAG DATA SEQUENCE KTGDFAQIKA AVGETGGACK GCHDKFKE 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 0.000 175.373 176.000 -1.045 0.000 1.003 1 Q CA 0.000 55.313 55.803 -0.817 0.000 1.022 1 Q CB 0.000 28.505 28.738 -0.389 0.000 1.108 2 F N 1.207 121.087 119.950 -0.117 0.000 2.403 2 F HA 0.455 4.982 4.527 0.000 0.000 0.355 2 F C 1.353 177.116 175.800 -0.061 0.000 1.119 2 F CA -0.021 57.919 58.000 -0.099 0.000 1.007 2 F CB 0.994 39.927 39.000 -0.111 0.000 1.194 2 F HN 0.662 nan 8.300 nan 0.000 0.443 3 Q N 2.340 122.177 119.800 0.061 0.000 2.002 3 Q HA 0.082 4.422 4.340 0.000 0.000 0.204 3 Q C 1.200 177.230 176.000 0.050 0.000 0.988 3 Q CA 2.243 58.066 55.803 0.032 0.000 0.843 3 Q CB -0.685 28.062 28.738 0.015 0.000 0.908 3 Q HN 0.680 nan 8.270 nan 0.000 0.420 4 K N 0.299 120.737 120.400 0.063 0.000 2.211 4 K HA 0.567 4.887 4.320 0.000 0.000 0.237 4 K C -2.054 174.570 176.600 0.040 0.000 1.002 4 K CA -0.929 55.381 56.287 0.038 0.000 0.885 4 K CB 0.453 32.966 32.500 0.022 0.000 1.136 4 K HN 0.186 nan 8.250 nan 0.000 0.448 5 P HA -0.085 nan 4.420 nan 0.000 0.215 5 P C 1.615 178.880 177.300 -0.060 0.000 1.157 5 P CA 1.647 64.724 63.100 -0.039 0.000 0.863 5 P CB 0.040 31.705 31.700 -0.057 0.000 0.787 6 G N -0.074 108.705 108.800 -0.034 0.000 2.475 6 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 6 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 6 G C 1.190 176.074 174.900 -0.026 0.000 1.125 6 G CA 1.084 46.166 45.100 -0.031 0.000 0.755 6 G HN 0.187 nan 8.290 nan 0.000 0.565 7 D N 0.756 121.161 120.400 0.009 0.000 2.144 7 D HA 0.007 4.647 4.640 0.000 0.000 0.199 7 D C 2.796 179.064 176.300 -0.053 0.000 0.984 7 D CA 1.184 55.229 54.000 0.075 0.000 0.834 7 D CB -0.403 40.515 40.800 0.196 0.000 0.955 7 D HN 0.319 nan 8.370 nan 0.000 0.465 8 A N 0.512 123.131 122.820 -0.335 0.000 1.873 8 A HA -0.104 4.216 4.320 0.000 0.000 0.215 8 A C 2.356 179.662 177.584 -0.463 0.000 1.186 8 A CA 0.815 52.303 52.037 -0.915 0.000 0.616 8 A CB -0.667 17.847 19.000 -0.810 0.000 0.823 8 A HN 0.182 nan 8.150 nan 0.000 0.442 9 I N -0.397 120.019 120.570 -0.256 0.000 2.179 9 I HA -0.258 3.912 4.170 0.000 0.000 0.242 9 I C 2.507 178.567 176.117 -0.094 0.000 1.088 9 I CA 1.602 62.803 61.300 -0.165 0.000 1.357 9 I CB -0.454 37.494 38.000 -0.087 0.000 1.051 9 I HN 0.414 nan 8.210 nan 0.000 0.409 10 E N -0.117 120.056 120.200 -0.045 0.000 2.150 10 E HA -0.254 4.096 4.350 0.000 0.000 0.193 10 E C 2.046 178.656 176.600 0.018 0.000 0.985 10 E CA 1.225 57.626 56.400 0.002 0.000 0.814 10 E CB -0.146 29.572 29.700 0.031 0.000 0.752 10 E HN 0.521 nan 8.360 nan 0.000 0.466 11 Y N 2.455 122.684 120.300 -0.118 0.000 2.133 11 Y HA -0.236 4.314 4.550 -0.000 0.000 0.287 11 Y C 2.485 178.294 175.900 -0.151 0.000 1.134 11 Y CA 2.214 60.261 58.100 -0.087 0.000 1.133 11 Y CB -0.027 38.394 38.460 -0.065 0.000 0.987 11 Y HN -0.094 nan 8.280 nan 0.000 0.502 12 R N 0.088 120.515 120.500 -0.121 0.000 2.092 12 R HA -0.164 4.176 4.340 0.000 0.000 0.231 12 R C 1.939 178.119 176.300 -0.199 0.000 1.119 12 R CA 1.826 57.756 56.100 -0.284 0.000 0.970 12 R CB -0.859 29.217 30.300 -0.374 0.000 0.864 12 R HN 0.445 nan 8.270 nan 0.000 0.440 13 Q N 1.055 120.835 119.800 -0.032 0.000 2.084 13 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 13 Q C 2.257 178.283 176.000 0.044 0.000 0.978 13 Q CA 1.987 57.850 55.803 0.099 0.000 0.844 13 Q CB 0.029 28.806 28.738 0.065 0.000 0.898 13 Q HN 0.398 nan 8.270 nan 0.000 0.426 14 S N 0.925 116.590 115.700 -0.058 0.000 2.368 14 S HA -0.137 4.333 4.470 0.000 0.000 0.224 14 S C 2.090 176.621 174.600 -0.114 0.000 1.029 14 S CA 0.969 59.127 58.200 -0.070 0.000 0.988 14 S CB -0.258 62.884 63.200 -0.097 0.000 0.838 14 S HN 0.486 nan 8.310 nan 0.000 0.462 15 A N 1.227 123.880 122.820 -0.278 0.000 1.877 15 A HA -0.029 4.291 4.320 0.000 0.000 0.216 15 A C 1.827 179.324 177.584 -0.145 0.000 1.186 15 A CA 1.324 53.175 52.037 -0.309 0.000 0.620 15 A CB -0.889 17.792 19.000 -0.532 0.000 0.822 15 A HN 0.424 nan 8.150 nan 0.000 0.443 16 F N 0.863 120.815 119.950 0.002 0.000 2.134 16 F HA -0.126 4.401 4.527 0.000 0.000 0.299 16 F C 2.764 178.599 175.800 0.057 0.000 1.097 16 F CA 1.638 59.665 58.000 0.046 0.000 1.264 16 F CB -1.293 37.744 39.000 0.062 0.000 1.001 16 F HN 0.146 nan 8.300 nan 0.000 0.479 17 T N 0.674 115.359 114.554 0.219 0.000 2.720 17 T HA -0.172 4.178 4.350 0.000 0.000 0.268 17 T C 2.287 177.067 174.700 0.134 0.000 1.037 17 T CA 1.257 63.444 62.100 0.146 0.000 1.144 17 T CB -0.496 68.427 68.868 0.091 0.000 0.864 17 T HN 0.171 nan 8.240 nan 0.000 0.444 18 L N 0.033 121.332 121.223 0.126 0.000 2.072 18 L HA 0.021 4.361 4.340 0.000 0.000 0.205 18 L C 2.472 179.504 176.870 0.270 0.000 1.079 18 L CA 1.097 56.047 54.840 0.185 0.000 0.752 18 L CB -0.545 41.604 42.059 0.150 0.000 0.906 18 L HN 0.273 nan 8.230 nan 0.000 0.436 19 I N 0.104 120.811 120.570 0.227 0.000 2.179 19 I HA -0.294 3.876 4.170 0.000 0.000 0.242 19 I C 2.846 179.140 176.117 0.295 0.000 1.088 19 I CA 1.218 62.678 61.300 0.266 0.000 1.357 19 I CB -0.423 37.738 38.000 0.269 0.000 1.051 19 I HN 0.198 nan 8.210 nan 0.000 0.409 20 A N 0.828 123.800 122.820 0.254 0.000 1.883 20 A HA -0.284 4.036 4.320 0.000 0.000 0.217 20 A C 2.204 179.900 177.584 0.185 0.000 1.186 20 A CA 2.204 54.384 52.037 0.237 0.000 0.624 20 A CB -0.961 18.147 19.000 0.179 0.000 0.822 20 A HN 0.510 nan 8.150 nan 0.000 0.444 21 N N -0.962 117.799 118.700 0.102 0.000 2.069 21 N HA -0.203 4.537 4.740 0.000 0.000 0.191 21 N C 1.678 177.126 175.510 -0.103 0.000 1.031 21 N CA 1.719 54.746 53.050 -0.038 0.000 0.852 21 N CB -0.414 37.989 38.487 -0.140 0.000 1.018 21 N HN 0.665 nan 8.380 nan 0.000 0.423 22 H N -1.109 118.033 119.070 0.120 0.000 2.428 22 H HA -0.081 4.475 4.556 0.000 0.000 0.296 22 H C 1.679 177.100 175.328 0.155 0.000 1.062 22 H CA 0.641 56.757 56.048 0.113 0.000 1.350 22 H CB -0.358 29.467 29.762 0.105 0.000 1.403 22 H HN 0.280 nan 8.280 nan 0.000 0.533 23 F N 1.641 121.679 119.950 0.146 0.000 2.186 23 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 23 F C 2.436 178.277 175.800 0.068 0.000 1.090 23 F CA 1.156 59.222 58.000 0.109 0.000 1.307 23 F CB -0.597 38.473 39.000 0.117 0.000 1.019 23 F HN 0.033 nan 8.300 nan 0.000 0.489 24 G N 0.492 109.263 108.800 -0.048 0.000 2.422 24 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 24 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 24 G C 1.838 176.646 174.900 -0.152 0.000 1.146 24 G CA 0.716 45.721 45.100 -0.159 0.000 0.769 24 G HN 0.358 nan 8.290 nan 0.000 0.547 25 R N -0.213 120.238 120.500 -0.081 0.000 2.092 25 R HA 0.005 4.345 4.340 0.000 0.000 0.231 25 R C 2.596 178.866 176.300 -0.050 0.000 1.119 25 R CA 1.092 57.163 56.100 -0.048 0.000 0.970 25 R CB -0.436 29.859 30.300 -0.009 0.000 0.864 25 R HN 0.326 nan 8.270 nan 0.000 0.440 26 V N 1.107 120.975 119.914 -0.076 0.000 2.323 26 V HA -0.187 3.933 4.120 0.000 0.000 0.244 26 V C 2.516 178.517 176.094 -0.154 0.000 1.041 26 V CA 1.842 64.104 62.300 -0.063 0.000 1.025 26 V CB -0.822 30.982 31.823 -0.031 0.000 0.656 26 V HN 0.365 nan 8.190 nan 0.000 0.451 27 A N 0.500 123.101 122.820 -0.364 0.000 1.892 27 A HA -0.237 4.083 4.320 0.000 0.000 0.218 27 A C 2.460 179.944 177.584 -0.167 0.000 1.188 27 A CA 2.566 54.380 52.037 -0.370 0.000 0.631 27 A CB -1.017 17.646 19.000 -0.561 0.000 0.822 27 A HN 0.617 nan 8.150 nan 0.000 0.447 28 A N -0.889 121.861 122.820 -0.116 0.000 1.948 28 A HA -0.189 4.131 4.320 0.000 0.000 0.220 28 A C 2.278 179.876 177.584 0.023 0.000 1.177 28 A CA 2.023 54.036 52.037 -0.039 0.000 0.636 28 A CB -0.542 18.442 19.000 -0.026 0.000 0.815 28 A HN 0.574 nan 8.150 nan 0.000 0.449 29 M N -0.955 118.681 119.600 0.059 0.000 2.132 29 M HA -0.097 4.383 4.480 0.000 0.000 0.263 29 M C 2.495 178.921 176.300 0.210 0.000 1.065 29 M CA 1.373 56.786 55.300 0.190 0.000 1.122 29 M CB -0.309 32.469 32.600 0.298 0.000 1.365 29 M HN 0.473 nan 8.290 nan 0.000 0.411 30 A N -0.242 122.589 122.820 0.018 0.000 2.014 30 A HA -0.132 4.188 4.320 0.000 0.000 0.218 30 A C 1.743 179.309 177.584 -0.030 0.000 1.163 30 A CA 1.117 53.046 52.037 -0.180 0.000 0.652 30 A CB -0.446 18.382 19.000 -0.286 0.000 0.808 30 A HN 0.577 nan 8.150 nan 0.000 0.449 31 Q N -1.079 118.725 119.800 0.007 0.000 2.247 31 Q HA 0.306 4.646 4.340 0.000 0.000 0.205 31 Q C 0.867 176.905 176.000 0.064 0.000 0.896 31 Q CA 0.185 56.002 55.803 0.023 0.000 0.950 31 Q CB 0.118 28.849 28.738 -0.012 0.000 1.054 31 Q HN 0.759 nan 8.270 nan 0.000 0.482 32 G N 1.813 110.686 108.800 0.122 0.000 2.225 32 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 32 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 32 G C 0.589 175.525 174.900 0.061 0.000 1.024 32 G CA 0.618 45.779 45.100 0.101 0.000 0.784 32 G HN 0.358 nan 8.290 nan 0.000 0.507 33 K N -0.414 120.019 120.400 0.055 0.000 2.374 33 K HA 0.569 4.889 4.320 0.000 0.000 0.196 33 K C 0.778 177.401 176.600 0.038 0.000 1.023 33 K CA 0.753 57.060 56.287 0.033 0.000 1.103 33 K CB 0.708 33.218 32.500 0.015 0.000 0.848 33 K HN 0.885 nan 8.250 nan 0.000 0.528 34 A N 1.544 124.401 122.820 0.062 0.000 2.605 34 A HA 0.448 4.768 4.320 0.000 0.000 0.294 34 A C -2.968 174.676 177.584 0.100 0.000 1.062 34 A CA -1.316 50.759 52.037 0.062 0.000 0.682 34 A CB 0.774 19.805 19.000 0.051 0.000 1.278 34 A HN -0.146 nan 8.150 nan 0.000 0.410 35 P HA 0.302 nan 4.420 nan 0.000 0.266 35 P C -0.752 176.652 177.300 0.173 0.000 1.195 35 P CA 0.282 63.444 63.100 0.104 0.000 0.768 35 P CB 0.123 31.856 31.700 0.055 0.000 0.838 36 F N 3.144 123.125 119.950 0.050 0.000 2.384 36 F HA 0.372 4.899 4.527 0.000 0.000 0.338 36 F C 0.112 175.950 175.800 0.063 0.000 1.103 36 F CA -0.097 57.961 58.000 0.096 0.000 1.157 36 F CB 0.633 39.722 39.000 0.148 0.000 1.167 36 F HN 0.169 nan 8.300 nan 0.000 0.529 37 D N 4.320 124.264 120.400 -0.759 0.000 2.736 37 D HA 0.332 4.972 4.640 0.000 0.000 0.243 37 D C 0.263 176.033 176.300 -0.883 0.000 1.304 37 D CA -0.093 53.532 54.000 -0.626 0.000 0.934 37 D CB 2.048 42.689 40.800 -0.266 0.000 1.382 37 D HN 0.703 nan 8.370 nan 0.000 0.571 38 A N 3.894 126.229 122.820 -0.810 0.000 1.902 38 A HA -0.124 4.196 4.320 0.000 0.000 0.217 38 A C 2.178 179.636 177.584 -0.210 0.000 1.181 38 A CA 2.438 54.203 52.037 -0.454 0.000 0.623 38 A CB -0.490 18.431 19.000 -0.132 0.000 0.818 38 A HN 0.630 nan 8.150 nan 0.000 0.443 39 K N -0.680 119.621 120.400 -0.164 0.000 2.002 39 K HA 0.017 4.337 4.320 0.000 0.000 0.209 39 K C 2.064 178.617 176.600 -0.077 0.000 1.048 39 K CA 1.724 57.958 56.287 -0.088 0.000 0.930 39 K CB -1.511 30.950 32.500 -0.066 0.000 0.714 39 K HN 0.318 nan 8.250 nan 0.000 0.438 40 V N 0.966 120.820 119.914 -0.101 0.000 2.343 40 V HA -0.172 3.948 4.120 0.000 0.000 0.247 40 V C 2.926 178.996 176.094 -0.040 0.000 1.051 40 V CA 1.808 64.072 62.300 -0.059 0.000 1.036 40 V CB -0.761 31.025 31.823 -0.061 0.000 0.654 40 V HN 0.681 nan 8.190 nan 0.000 0.451 41 A N 0.159 122.927 122.820 -0.085 0.000 1.883 41 A HA -0.161 4.159 4.320 0.000 0.000 0.217 41 A C 2.458 180.056 177.584 0.023 0.000 1.186 41 A CA 2.232 54.264 52.037 -0.008 0.000 0.624 41 A CB -0.870 18.141 19.000 0.019 0.000 0.822 41 A HN 0.572 nan 8.150 nan 0.000 0.444 42 A N -0.134 122.685 122.820 -0.001 0.000 1.883 42 A HA -0.217 4.103 4.320 0.000 0.000 0.217 42 A C 1.918 179.510 177.584 0.014 0.000 1.186 42 A CA 1.827 53.872 52.037 0.014 0.000 0.624 42 A CB -0.637 18.364 19.000 0.001 0.000 0.822 42 A HN 0.658 nan 8.150 nan 0.000 0.444 43 E N -0.097 120.106 120.200 0.005 0.000 2.051 43 E HA -0.175 4.175 4.350 0.000 0.000 0.192 43 E C 1.885 178.494 176.600 0.015 0.000 0.991 43 E CA 1.181 57.584 56.400 0.004 0.000 0.799 43 E CB -0.247 29.456 29.700 0.004 0.000 0.748 43 E HN 0.573 nan 8.360 nan 0.000 0.449 44 N N 0.771 119.503 118.700 0.053 0.000 2.166 44 N HA -0.124 4.616 4.740 0.000 0.000 0.186 44 N C 1.972 177.540 175.510 0.097 0.000 1.019 44 N CA 0.936 54.050 53.050 0.107 0.000 0.856 44 N CB -0.070 38.510 38.487 0.155 0.000 0.993 44 N HN 0.188 nan 8.380 nan 0.000 0.426 45 I N 1.289 121.908 120.570 0.083 0.000 2.252 45 I HA -0.215 3.955 4.170 0.000 0.000 0.245 45 I C 2.437 178.580 176.117 0.042 0.000 1.102 45 I CA 0.699 62.050 61.300 0.084 0.000 1.385 45 I CB -0.271 37.773 38.000 0.073 0.000 1.064 45 I HN 0.047 nan 8.210 nan 0.000 0.414 46 A N 0.962 123.792 122.820 0.017 0.000 1.883 46 A HA -0.193 4.127 4.320 0.000 0.000 0.217 46 A C 2.249 179.819 177.584 -0.023 0.000 1.186 46 A CA 1.359 53.392 52.037 -0.006 0.000 0.624 46 A CB -0.730 18.262 19.000 -0.014 0.000 0.822 46 A HN 0.289 nan 8.150 nan 0.000 0.444 47 L N -0.131 121.061 121.223 -0.051 0.000 2.012 47 L HA -0.162 4.178 4.340 0.000 0.000 0.210 47 L C 2.713 179.561 176.870 -0.037 0.000 1.073 47 L CA 1.754 56.529 54.840 -0.109 0.000 0.748 47 L CB -1.338 40.536 42.059 -0.308 0.000 0.891 47 L HN 0.268 nan 8.230 nan 0.000 0.431 48 V N -1.246 118.689 119.914 0.034 0.000 2.287 48 V HA -0.292 3.828 4.120 0.000 0.000 0.248 48 V C 2.786 178.901 176.094 0.034 0.000 1.053 48 V CA 1.813 64.166 62.300 0.088 0.000 1.027 48 V CB -0.613 31.302 31.823 0.154 0.000 0.646 48 V HN 0.448 nan 8.190 nan 0.000 0.447 49 S N -0.515 115.185 115.700 0.000 0.000 2.351 49 S HA -0.248 4.222 4.470 0.000 0.000 0.220 49 S C 2.145 176.729 174.600 -0.026 0.000 1.035 49 S CA 2.459 60.637 58.200 -0.037 0.000 1.031 49 S CB -0.480 62.700 63.200 -0.034 0.000 0.928 49 S HN 0.710 nan 8.310 nan 0.000 0.433 50 T N 2.949 117.492 114.554 -0.017 0.000 2.635 50 T HA -0.091 4.259 4.350 0.000 0.000 0.267 50 T C 1.756 176.458 174.700 0.003 0.000 1.040 50 T CA 1.782 63.876 62.100 -0.011 0.000 1.156 50 T CB -0.542 68.314 68.868 -0.020 0.000 0.863 50 T HN 0.340 nan 8.240 nan 0.000 0.430 51 L N 1.617 122.843 121.223 0.005 0.000 2.201 51 L HA -0.065 4.275 4.340 0.000 0.000 0.212 51 L C 2.869 179.766 176.870 0.044 0.000 1.105 51 L CA 1.144 55.991 54.840 0.012 0.000 0.775 51 L CB -0.795 41.271 42.059 0.011 0.000 0.913 51 L HN 0.381 nan 8.230 nan 0.000 0.440 52 S N 0.282 116.026 115.700 0.074 0.000 2.419 52 S HA -0.218 4.252 4.470 0.000 0.000 0.235 52 S C 1.830 176.517 174.600 0.145 0.000 1.019 52 S CA 1.103 59.398 58.200 0.159 0.000 0.982 52 S CB -0.293 62.909 63.200 0.003 0.000 0.789 52 S HN 0.482 nan 8.310 nan 0.000 0.490 53 K N 0.428 120.872 120.400 0.073 0.000 2.155 53 K HA 0.103 4.423 4.320 0.000 0.000 0.203 53 K C 1.840 178.510 176.600 0.117 0.000 1.052 53 K CA 0.774 57.109 56.287 0.081 0.000 0.948 53 K CB -0.432 32.099 32.500 0.052 0.000 0.728 53 K HN 0.209 nan 8.250 nan 0.000 0.448 54 L N 1.789 123.076 121.223 0.107 0.000 1.955 54 L HA -0.159 4.181 4.340 0.000 0.000 0.213 54 L C -0.710 176.288 176.870 0.214 0.000 1.072 54 L CA 1.939 56.880 54.840 0.167 0.000 0.755 54 L CB -1.547 40.556 42.059 0.074 0.000 0.888 54 L HN 0.136 nan 8.230 nan 0.000 0.432 55 P HA -0.171 nan 4.420 nan 0.000 0.219 55 P C 1.803 179.240 177.300 0.228 0.000 1.146 55 P CA 1.400 64.439 63.100 -0.100 0.000 0.808 55 P CB -0.002 31.220 31.700 -0.796 0.000 0.779 56 L N 0.045 121.439 121.223 0.284 0.000 2.622 56 L HA -0.011 4.329 4.340 0.000 0.000 0.233 56 L C 2.300 179.390 176.870 0.366 0.000 1.156 56 L CA 1.509 56.585 54.840 0.394 0.000 0.866 56 L CB -1.164 41.038 42.059 0.238 0.000 0.980 56 L HN 0.140 nan 8.230 nan 0.000 0.448 57 T N -4.392 110.343 114.554 0.301 0.000 3.044 57 T HA 0.192 4.542 4.350 0.000 0.000 0.250 57 T C 1.278 176.125 174.700 0.245 0.000 1.081 57 T CA 0.443 62.698 62.100 0.258 0.000 1.040 57 T CB 0.284 69.287 68.868 0.225 0.000 0.962 57 T HN 0.194 nan 8.240 nan 0.000 0.506 58 A N 0.336 123.240 122.820 0.141 0.000 2.640 58 A HA 0.604 4.924 4.320 0.000 0.000 0.282 58 A C 0.252 177.647 177.584 -0.315 0.000 1.357 58 A CA -0.562 51.336 52.037 -0.232 0.000 0.946 58 A CB -0.945 17.797 19.000 -0.430 0.000 1.065 58 A HN 0.500 nan 8.150 nan 0.000 0.541 59 F N -0.205 119.790 119.950 0.075 0.000 2.855 59 F HA 0.326 4.853 4.527 0.000 0.000 0.317 59 F C 1.495 177.443 175.800 0.246 0.000 1.169 59 F CA -0.644 57.425 58.000 0.114 0.000 1.299 59 F CB 0.442 39.414 39.000 -0.048 0.000 0.962 59 F HN 0.303 nan 8.300 nan 0.000 0.506 60 G N 1.629 110.605 108.800 0.294 0.000 2.699 60 G HA2 0.214 4.174 3.960 0.000 0.000 0.246 60 G HA3 0.214 4.174 3.960 0.000 0.000 0.246 60 G C -2.310 172.756 174.900 0.276 0.000 1.219 60 G CA -0.927 44.332 45.100 0.264 0.000 0.866 60 G HN -0.036 nan 8.290 nan 0.000 0.572 61 P HA 0.119 nan 4.420 nan 0.000 0.266 61 P C 0.871 178.098 177.300 -0.120 0.000 1.195 61 P CA 1.240 64.333 63.100 -0.011 0.000 0.768 61 P CB 1.002 32.712 31.700 0.017 0.000 0.838 62 G N 2.405 111.024 108.800 -0.303 0.000 2.199 62 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 62 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 62 G C 0.618 175.365 174.900 -0.256 0.000 0.982 62 G CA 0.500 45.449 45.100 -0.253 0.000 0.632 62 G HN 0.777 nan 8.290 nan 0.000 0.529 63 T N -0.460 113.943 114.554 -0.251 0.000 3.312 63 T HA 0.357 4.707 4.350 0.000 0.000 0.251 63 T C 1.437 176.010 174.700 -0.212 0.000 1.012 63 T CA 0.879 62.891 62.100 -0.147 0.000 0.925 63 T CB 0.019 68.872 68.868 -0.024 0.000 1.049 63 T HN 0.529 nan 8.240 nan 0.000 0.583 64 D N 0.359 120.422 120.400 -0.561 0.000 2.323 64 D HA 0.125 4.765 4.640 0.000 0.000 0.209 64 D C 0.699 176.869 176.300 -0.217 0.000 0.973 64 D CA 0.206 53.805 54.000 -0.669 0.000 0.874 64 D CB 0.027 40.160 40.800 -1.112 0.000 0.930 64 D HN 0.627 nan 8.370 nan 0.000 0.521 65 K N 0.141 120.443 120.400 -0.164 0.000 2.477 65 K HA 0.660 4.980 4.320 0.000 0.000 0.255 65 K C 0.294 176.859 176.600 -0.058 0.000 0.952 65 K CA -0.241 55.997 56.287 -0.082 0.000 0.826 65 K CB 1.692 34.141 32.500 -0.086 0.000 1.331 65 K HN 0.474 nan 8.250 nan 0.000 0.437 66 G N -1.358 107.424 108.800 -0.030 0.000 2.483 66 G HA2 0.425 4.385 3.960 0.000 0.000 0.521 66 G HA3 0.425 4.385 3.960 0.000 0.000 0.521 66 G C 0.756 175.648 174.900 -0.013 0.000 1.278 66 G CA 1.219 46.305 45.100 -0.023 0.000 0.965 66 G HN 2.726 nan 8.290 nan 0.000 0.504 67 H N -0.989 118.074 119.070 -0.011 0.000 2.449 67 H HA 0.244 4.800 4.556 0.000 0.000 0.324 67 H C 2.828 178.158 175.328 0.003 0.000 1.010 67 H CA 1.705 57.750 56.048 -0.005 0.000 1.124 67 H CB -1.486 28.269 29.762 -0.011 0.000 1.471 67 H HN 2.938 nan 8.280 nan 0.000 0.394 68 G N -0.904 107.900 108.800 0.006 0.000 2.305 68 G HA2 -0.018 3.942 3.960 0.000 0.000 0.287 68 G HA3 -0.018 3.942 3.960 0.000 0.000 0.287 68 G C 0.696 175.610 174.900 0.022 0.000 1.036 68 G CA 1.447 46.555 45.100 0.013 0.000 0.887 68 G HN 2.079 nan 8.290 nan 0.000 0.505 69 T N -0.894 113.678 114.554 0.029 0.000 2.940 69 T HA 0.366 4.716 4.350 0.000 0.000 0.309 69 T C 1.156 175.895 174.700 0.066 0.000 1.056 69 T CA 0.784 62.917 62.100 0.055 0.000 1.137 69 T CB 0.439 69.353 68.868 0.077 0.000 0.976 69 T HN 0.399 nan 8.240 nan 0.000 0.547 70 E N 2.088 122.332 120.200 0.072 0.000 2.548 70 E HA 0.282 4.632 4.350 0.000 0.000 0.206 70 E C 0.178 176.823 176.600 0.075 0.000 1.005 70 E CA -0.413 56.017 56.400 0.050 0.000 0.951 70 E CB 0.668 30.369 29.700 0.001 0.000 1.035 70 E HN 0.698 nan 8.360 nan 0.000 0.470 71 A N 1.969 124.882 122.820 0.155 0.000 2.404 71 A HA 0.169 4.489 4.320 0.000 0.000 0.273 71 A C 0.187 177.889 177.584 0.197 0.000 1.144 71 A CA -0.138 52.008 52.037 0.181 0.000 0.806 71 A CB 0.222 19.410 19.000 0.313 0.000 1.080 71 A HN 0.009 nan 8.150 nan 0.000 0.509 72 K N 3.083 123.562 120.400 0.131 0.000 2.319 72 K HA 0.126 4.446 4.320 0.000 0.000 0.265 72 K C -1.716 175.026 176.600 0.237 0.000 1.000 72 K CA -1.321 55.060 56.287 0.156 0.000 0.943 72 K CB 0.548 33.113 32.500 0.109 0.000 0.950 72 K HN 0.359 nan 8.250 nan 0.000 0.485 73 P HA -0.211 nan 4.420 nan 0.000 0.217 73 P C 0.758 178.257 177.300 0.332 0.000 1.148 73 P CA 1.240 64.573 63.100 0.388 0.000 0.828 73 P CB 0.138 31.964 31.700 0.209 0.000 0.783 74 A N -0.636 122.311 122.820 0.211 0.000 2.084 74 A HA -0.178 4.142 4.320 0.000 0.000 0.221 74 A C 2.214 179.896 177.584 0.163 0.000 1.161 74 A CA 1.476 53.642 52.037 0.216 0.000 0.653 74 A CB -1.725 17.394 19.000 0.199 0.000 0.802 74 A HN 0.071 nan 8.150 nan 0.000 0.457 75 V N -1.815 117.996 119.914 -0.171 0.000 2.469 75 V HA -0.255 3.865 4.120 0.000 0.000 0.251 75 V C 2.204 177.674 176.094 -1.041 0.000 1.064 75 V CA 1.670 63.312 62.300 -1.098 0.000 1.066 75 V CB -0.746 29.956 31.823 -1.870 0.000 0.667 75 V HN 0.821 nan 8.190 nan 0.000 0.461 76 W N -0.315 120.892 121.300 -0.156 0.000 2.728 76 W HA 0.037 4.697 4.660 -0.000 0.000 0.270 76 W C 2.808 179.313 176.519 -0.024 0.000 1.150 76 W CA 1.022 58.312 57.345 -0.092 0.000 1.518 76 W CB -1.027 28.398 29.460 -0.058 0.000 1.069 76 W HN 0.431 nan 8.180 nan 0.000 0.590 77 S N -0.023 115.811 115.700 0.224 0.000 2.382 77 S HA -0.181 4.289 4.470 0.000 0.000 0.228 77 S C 0.831 175.501 174.600 0.117 0.000 1.027 77 S CA 1.460 59.750 58.200 0.151 0.000 0.991 77 S CB -0.491 62.789 63.200 0.135 0.000 0.823 77 S HN 0.007 nan 8.310 nan 0.000 0.469 78 D N 1.054 121.532 120.400 0.129 0.000 3.163 78 D HA 0.637 5.277 4.640 0.000 0.000 0.284 78 D C 1.174 177.540 176.300 0.109 0.000 1.368 78 D CA 0.134 54.228 54.000 0.157 0.000 0.895 78 D CB 0.295 41.256 40.800 0.269 0.000 1.061 78 D HN 0.276 nan 8.370 nan 0.000 0.496 79 A N 0.927 123.770 122.820 0.038 0.000 1.917 79 A HA -0.129 4.191 4.320 0.000 0.000 0.219 79 A C 2.245 179.849 177.584 0.033 0.000 1.182 79 A CA 1.932 53.962 52.037 -0.012 0.000 0.633 79 A CB -0.557 18.453 19.000 0.016 0.000 0.819 79 A HN 0.449 nan 8.150 nan 0.000 0.448 80 A N -0.632 122.224 122.820 0.059 0.000 1.902 80 A HA 0.119 4.439 4.320 0.000 0.000 0.217 80 A C 2.443 180.075 177.584 0.080 0.000 1.181 80 A CA 1.979 54.051 52.037 0.058 0.000 0.623 80 A CB -1.419 17.614 19.000 0.055 0.000 0.818 80 A HN 0.776 nan 8.150 nan 0.000 0.443 81 G N -1.434 107.458 108.800 0.153 0.000 2.418 81 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 81 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 81 G C 1.451 176.507 174.900 0.259 0.000 1.158 81 G CA 1.138 46.395 45.100 0.262 0.000 0.771 81 G HN 0.430 nan 8.290 nan 0.000 0.545 82 F N 2.525 122.365 119.950 -0.182 0.000 2.102 82 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 82 F C 3.001 178.606 175.800 -0.326 0.000 1.105 82 F CA 2.396 59.985 58.000 -0.686 0.000 1.239 82 F CB -0.333 38.034 39.000 -1.055 0.000 0.991 82 F HN 0.239 nan 8.300 nan 0.000 0.474 83 K N 0.259 120.598 120.400 -0.101 0.000 2.209 83 K HA 0.096 4.416 4.320 0.000 0.000 0.204 83 K C 2.159 178.692 176.600 -0.111 0.000 1.048 83 K CA 1.303 57.524 56.287 -0.111 0.000 0.940 83 K CB -1.672 30.814 32.500 -0.023 0.000 0.729 83 K HN 0.481 nan 8.250 nan 0.000 0.451 84 A N 0.933 123.717 122.820 -0.061 0.000 1.873 84 A HA 0.316 4.636 4.320 0.000 0.000 0.215 84 A C 2.797 180.348 177.584 -0.056 0.000 1.186 84 A CA 1.852 53.872 52.037 -0.028 0.000 0.616 84 A CB -0.758 18.256 19.000 0.024 0.000 0.823 84 A HN 0.841 nan 8.150 nan 0.000 0.442 85 A N -0.197 122.570 122.820 -0.088 0.000 1.930 85 A HA 0.216 4.536 4.320 0.000 0.000 0.217 85 A C 2.456 179.931 177.584 -0.182 0.000 1.175 85 A CA 1.904 53.876 52.037 -0.109 0.000 0.627 85 A CB -0.887 18.073 19.000 -0.066 0.000 0.815 85 A HN 0.995 nan 8.150 nan 0.000 0.443 86 A N -0.103 122.521 122.820 -0.328 0.000 1.930 86 A HA -0.139 4.181 4.320 0.000 0.000 0.217 86 A C 1.755 179.315 177.584 -0.041 0.000 1.175 86 A CA 1.764 53.669 52.037 -0.220 0.000 0.627 86 A CB -0.474 18.322 19.000 -0.341 0.000 0.815 86 A HN 0.433 nan 8.150 nan 0.000 0.443 87 D N -0.115 120.245 120.400 -0.067 0.000 2.144 87 D HA -0.057 4.583 4.640 0.000 0.000 0.200 87 D C 2.398 178.683 176.300 -0.025 0.000 0.978 87 D CA 2.053 56.031 54.000 -0.038 0.000 0.833 87 D CB -0.238 40.540 40.800 -0.037 0.000 0.961 87 D HN 0.532 nan 8.370 nan 0.000 0.470 88 K N 0.861 121.255 120.400 -0.011 0.000 2.026 88 K HA -0.149 4.171 4.320 0.000 0.000 0.208 88 K C 1.995 178.610 176.600 0.026 0.000 1.048 88 K CA 1.236 57.523 56.287 0.000 0.000 0.929 88 K CB -1.478 31.024 32.500 0.004 0.000 0.713 88 K HN 0.169 nan 8.250 nan 0.000 0.439 89 F N 1.797 121.680 119.950 -0.111 0.000 2.126 89 F HA -0.082 4.445 4.527 0.000 0.000 0.299 89 F C 2.574 178.319 175.800 -0.092 0.000 1.096 89 F CA 1.275 59.206 58.000 -0.116 0.000 1.255 89 F CB -0.715 38.208 39.000 -0.129 0.000 0.997 89 F HN 0.261 nan 8.300 nan 0.000 0.479 90 A N 0.446 123.124 122.820 -0.236 0.000 1.883 90 A HA -0.065 4.255 4.320 0.000 0.000 0.217 90 A C 2.480 179.917 177.584 -0.245 0.000 1.186 90 A CA 2.118 53.971 52.037 -0.306 0.000 0.624 90 A CB -1.621 17.297 19.000 -0.137 0.000 0.822 90 A HN 0.533 nan 8.150 nan 0.000 0.444 91 A N -0.238 122.492 122.820 -0.149 0.000 1.902 91 A HA 0.163 4.483 4.320 0.000 0.000 0.217 91 A C 2.509 180.019 177.584 -0.123 0.000 1.181 91 A CA 2.120 54.091 52.037 -0.109 0.000 0.623 91 A CB -1.012 17.948 19.000 -0.067 0.000 0.818 91 A HN 1.073 nan 8.150 nan 0.000 0.443 92 A N -0.611 122.125 122.820 -0.140 0.000 1.902 92 A HA -0.011 4.309 4.320 0.000 0.000 0.217 92 A C 2.206 179.684 177.584 -0.177 0.000 1.181 92 A CA 1.777 53.740 52.037 -0.123 0.000 0.623 92 A CB -0.925 18.022 19.000 -0.088 0.000 0.818 92 A HN 0.400 nan 8.150 nan 0.000 0.443 93 V N 0.554 120.272 119.914 -0.325 0.000 2.490 93 V HA -0.222 3.898 4.120 0.000 0.000 0.250 93 V C 2.093 178.078 176.094 -0.181 0.000 1.061 93 V CA 2.215 64.324 62.300 -0.319 0.000 1.064 93 V CB -0.750 30.751 31.823 -0.538 0.000 0.670 93 V HN 0.484 nan 8.190 nan 0.000 0.461 94 D N 0.025 120.330 120.400 -0.159 0.000 2.144 94 D HA -0.132 4.508 4.640 0.000 0.000 0.199 94 D C 2.273 178.533 176.300 -0.067 0.000 0.984 94 D CA 1.118 55.059 54.000 -0.099 0.000 0.834 94 D CB -0.086 40.663 40.800 -0.085 0.000 0.955 94 D HN 0.444 nan 8.370 nan 0.000 0.465 95 K N 0.030 120.390 120.400 -0.065 0.000 2.062 95 K HA -0.083 4.237 4.320 0.000 0.000 0.205 95 K C 2.067 178.652 176.600 -0.025 0.000 1.051 95 K CA 0.293 56.556 56.287 -0.039 0.000 0.941 95 K CB -0.136 32.343 32.500 -0.035 0.000 0.719 95 K HN 0.040 nan 8.250 nan 0.000 0.440 96 L N 1.990 123.196 121.223 -0.028 0.000 2.083 96 L HA -0.195 4.145 4.340 0.000 0.000 0.209 96 L C 1.831 178.706 176.870 0.008 0.000 1.083 96 L CA 1.926 56.770 54.840 0.007 0.000 0.752 96 L CB -0.463 41.610 42.059 0.023 0.000 0.899 96 L HN 0.117 nan 8.230 nan 0.000 0.433 97 D N -0.735 119.655 120.400 -0.018 0.000 2.117 97 D HA -0.159 4.481 4.640 0.000 0.000 0.197 97 D C 2.125 178.424 176.300 -0.002 0.000 0.987 97 D CA 1.336 55.329 54.000 -0.012 0.000 0.829 97 D CB 0.014 40.794 40.800 -0.033 0.000 0.961 97 D HN 0.427 nan 8.370 nan 0.000 0.460 98 A N 0.400 123.215 122.820 -0.008 0.000 1.930 98 A HA 0.071 4.391 4.320 0.000 0.000 0.217 98 A C 2.359 179.949 177.584 0.011 0.000 1.175 98 A CA 2.048 54.084 52.037 -0.002 0.000 0.627 98 A CB -0.983 18.012 19.000 -0.008 0.000 0.815 98 A HN 0.308 nan 8.150 nan 0.000 0.443 99 A N -0.406 122.422 122.820 0.013 0.000 1.902 99 A HA 0.127 4.447 4.320 0.000 0.000 0.217 99 A C 2.405 180.017 177.584 0.047 0.000 1.181 99 A CA 1.866 53.918 52.037 0.025 0.000 0.623 99 A CB -1.379 17.631 19.000 0.016 0.000 0.818 99 A HN 0.734 nan 8.150 nan 0.000 0.443 100 G N -0.167 108.660 108.800 0.045 0.000 2.442 100 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 100 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 100 G C 1.600 176.528 174.900 0.047 0.000 1.141 100 G CA 1.095 46.228 45.100 0.055 0.000 0.763 100 G HN 0.412 nan 8.290 nan 0.000 0.554 101 K N 0.620 121.040 120.400 0.033 0.000 2.057 101 K HA -0.086 4.234 4.320 0.000 0.000 0.207 101 K C 2.871 179.493 176.600 0.037 0.000 1.049 101 K CA 1.762 58.065 56.287 0.027 0.000 0.931 101 K CB -1.105 31.405 32.500 0.016 0.000 0.714 101 K HN 0.540 nan 8.250 nan 0.000 0.440 102 T N -2.639 111.941 114.554 0.044 0.000 2.942 102 T HA 0.046 4.396 4.350 0.000 0.000 0.265 102 T C 1.571 176.319 174.700 0.081 0.000 1.062 102 T CA 1.333 63.465 62.100 0.052 0.000 1.139 102 T CB -0.178 68.717 68.868 0.045 0.000 0.883 102 T HN 0.362 nan 8.240 nan 0.000 0.468 103 G N 1.289 110.156 108.800 0.112 0.000 2.159 103 G HA2 -0.252 3.708 3.960 0.000 0.000 0.256 103 G HA3 -0.252 3.708 3.960 0.000 0.000 0.256 103 G C -0.198 174.858 174.900 0.258 0.000 0.977 103 G CA 0.168 45.380 45.100 0.187 0.000 0.652 103 G HN 0.811 nan 8.290 nan 0.000 0.531 104 D N -0.664 119.831 120.400 0.158 0.000 2.338 104 D HA 0.443 5.083 4.640 0.000 0.000 0.255 104 D C 1.238 177.585 176.300 0.077 0.000 1.237 104 D CA -0.471 53.600 54.000 0.119 0.000 0.883 104 D CB -0.079 40.760 40.800 0.066 0.000 1.087 104 D HN 0.094 nan 8.370 nan 0.000 0.485 105 F N 4.442 124.291 119.950 -0.169 0.000 2.065 105 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 105 F C 2.096 177.770 175.800 -0.211 0.000 1.112 105 F CA 2.083 59.836 58.000 -0.411 0.000 1.212 105 F CB -0.199 38.399 39.000 -0.669 0.000 0.975 105 F HN 0.500 nan 8.300 nan 0.000 0.476 106 A N -0.338 122.508 122.820 0.044 0.000 1.908 106 A HA -0.305 4.015 4.320 0.000 0.000 0.218 106 A C 2.225 179.750 177.584 -0.098 0.000 1.181 106 A CA 1.956 53.981 52.037 -0.021 0.000 0.627 106 A CB -1.132 17.896 19.000 0.046 0.000 0.818 106 A HN 0.645 nan 8.150 nan 0.000 0.445 107 Q N -0.518 119.247 119.800 -0.059 0.000 2.084 107 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 107 Q C 1.994 177.948 176.000 -0.078 0.000 0.978 107 Q CA 1.616 57.391 55.803 -0.046 0.000 0.844 107 Q CB -0.231 28.502 28.738 -0.009 0.000 0.898 107 Q HN 0.742 nan 8.270 nan 0.000 0.426 108 I N 0.547 121.045 120.570 -0.120 0.000 2.179 108 I HA -0.290 3.880 4.170 0.000 0.000 0.242 108 I C 2.551 178.549 176.117 -0.199 0.000 1.088 108 I CA 1.309 62.533 61.300 -0.126 0.000 1.357 108 I CB -0.340 37.596 38.000 -0.107 0.000 1.051 108 I HN 0.198 nan 8.210 nan 0.000 0.409 109 K N 1.352 121.520 120.400 -0.387 0.000 2.103 109 K HA -0.210 4.110 4.320 0.000 0.000 0.207 109 K C 2.154 178.661 176.600 -0.155 0.000 1.048 109 K CA 1.545 57.622 56.287 -0.350 0.000 0.930 109 K CB -0.091 32.113 32.500 -0.493 0.000 0.716 109 K HN 0.317 nan 8.250 nan 0.000 0.444 110 A N 0.868 123.618 122.820 -0.116 0.000 1.873 110 A HA -0.054 4.266 4.320 0.000 0.000 0.215 110 A C 2.315 179.885 177.584 -0.024 0.000 1.186 110 A CA 1.729 53.734 52.037 -0.054 0.000 0.616 110 A CB -0.783 18.192 19.000 -0.042 0.000 0.823 110 A HN 0.465 nan 8.150 nan 0.000 0.442 111 A N -0.206 122.602 122.820 -0.021 0.000 1.969 111 A HA 0.059 4.379 4.320 0.000 0.000 0.218 111 A C 2.306 179.936 177.584 0.077 0.000 1.169 111 A CA 1.795 53.841 52.037 0.015 0.000 0.635 111 A CB -1.049 17.958 19.000 0.012 0.000 0.810 111 A HN 1.205 nan 8.150 nan 0.000 0.445 112 V N -1.229 118.738 119.914 0.089 0.000 2.667 112 V HA 0.023 4.143 4.120 0.000 0.000 0.252 112 V C 2.099 178.328 176.094 0.225 0.000 1.065 112 V CA 2.188 64.629 62.300 0.236 0.000 1.083 112 V CB -1.129 30.733 31.823 0.065 0.000 0.692 112 V HN 0.368 nan 8.190 nan 0.000 0.468 113 G N -0.456 108.396 108.800 0.087 0.000 2.402 113 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 113 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 113 G C 1.482 176.424 174.900 0.070 0.000 1.162 113 G CA 0.877 46.017 45.100 0.067 0.000 0.777 113 G HN 0.614 nan 8.290 nan 0.000 0.539 114 E N -0.203 120.028 120.200 0.050 0.000 2.047 114 E HA -0.110 4.240 4.350 0.000 0.000 0.191 114 E C 2.698 179.316 176.600 0.031 0.000 0.987 114 E CA 1.464 57.881 56.400 0.028 0.000 0.799 114 E CB -0.049 29.656 29.700 0.008 0.000 0.752 114 E HN 0.352 nan 8.360 nan 0.000 0.449 115 T N -0.180 114.398 114.554 0.040 0.000 2.684 115 T HA -0.169 4.181 4.350 0.000 0.000 0.267 115 T C 1.755 176.427 174.700 -0.047 0.000 1.036 115 T CA 1.247 63.327 62.100 -0.033 0.000 1.148 115 T CB -0.792 67.981 68.868 -0.157 0.000 0.863 115 T HN 0.411 nan 8.240 nan 0.000 0.436 116 G N 1.062 109.928 108.800 0.110 0.000 2.476 116 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 116 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 116 G C 1.741 176.648 174.900 0.011 0.000 1.164 116 G CA 1.074 46.256 45.100 0.137 0.000 0.768 116 G HN 0.588 nan 8.290 nan 0.000 0.560 117 G N 0.926 109.736 108.800 0.016 0.000 2.422 117 G HA2 0.058 4.018 3.960 0.000 0.000 0.218 117 G HA3 0.058 4.018 3.960 0.000 0.000 0.218 117 G C 2.001 176.875 174.900 -0.044 0.000 1.146 117 G CA 1.454 46.545 45.100 -0.014 0.000 0.769 117 G HN 0.686 nan 8.290 nan 0.000 0.547 118 A N -0.228 122.575 122.820 -0.028 0.000 2.015 118 A HA 0.005 4.325 4.320 0.000 0.000 0.219 118 A C 2.543 180.037 177.584 -0.151 0.000 1.163 118 A CA 1.634 53.658 52.037 -0.022 0.000 0.646 118 A CB -0.744 18.322 19.000 0.110 0.000 0.806 118 A HN 0.429 nan 8.150 nan 0.000 0.448 119 C N -0.732 118.423 119.300 -0.241 0.000 2.473 119 C HA 0.081 4.541 4.460 0.000 0.000 0.279 119 C C 3.355 177.998 174.990 -0.578 0.000 1.250 119 C CA 1.612 60.328 59.018 -0.502 0.000 1.713 119 C CB -1.054 26.408 27.740 -0.463 0.000 2.066 119 C HN 0.728 nan 8.230 nan 0.000 0.474 120 K N 0.780 120.974 120.400 -0.343 0.000 2.057 120 K HA 0.012 4.332 4.320 0.000 0.000 0.207 120 K C 2.209 178.738 176.600 -0.117 0.000 1.049 120 K CA 1.997 58.156 56.287 -0.214 0.000 0.931 120 K CB -1.632 30.808 32.500 -0.100 0.000 0.714 120 K HN 0.617 nan 8.250 nan 0.000 0.440 121 G N 0.226 108.964 108.800 -0.104 0.000 2.491 121 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 121 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 121 G C 2.050 176.930 174.900 -0.034 0.000 1.180 121 G CA 1.371 46.435 45.100 -0.060 0.000 0.774 121 G HN 0.690 nan 8.290 nan 0.000 0.562 122 C N 0.029 119.307 119.300 -0.035 0.000 2.429 122 C HA -0.001 4.459 4.460 0.000 0.000 0.277 122 C C 2.540 177.652 174.990 0.203 0.000 1.262 122 C CA 1.355 60.430 59.018 0.095 0.000 1.733 122 C CB -1.389 26.326 27.740 -0.041 0.000 2.010 122 C HN 0.622 nan 8.230 nan 0.000 0.483 123 H N -0.195 118.839 119.070 -0.060 0.000 2.352 123 H HA -0.149 4.407 4.556 0.000 0.000 0.299 123 H C 1.848 177.142 175.328 -0.057 0.000 1.097 123 H CA 1.642 57.654 56.048 -0.060 0.000 1.311 123 H CB -0.079 29.626 29.762 -0.096 0.000 1.377 123 H HN 0.537 nan 8.280 nan 0.000 0.504 124 D N 0.378 120.811 120.400 0.056 0.000 2.104 124 D HA -0.144 4.496 4.640 0.000 0.000 0.194 124 D C 2.439 178.667 176.300 -0.120 0.000 0.994 124 D CA 1.861 55.842 54.000 -0.031 0.000 0.830 124 D CB -0.126 40.644 40.800 -0.050 0.000 0.959 124 D HN 0.485 nan 8.370 nan 0.000 0.452 125 K N 0.040 120.300 120.400 -0.234 0.000 2.243 125 K HA 0.012 4.332 4.320 0.000 0.000 0.201 125 K C 1.554 177.714 176.600 -0.735 0.000 1.051 125 K CA 0.740 56.683 56.287 -0.574 0.000 0.970 125 K CB -0.526 31.447 32.500 -0.877 0.000 0.755 125 K HN 0.222 nan 8.250 nan 0.000 0.465 126 F N -0.302 119.652 119.950 0.007 0.000 2.772 126 F HA 0.388 4.915 4.527 0.000 0.000 0.316 126 F C 0.340 176.106 175.800 -0.057 0.000 1.114 126 F CA -0.622 57.367 58.000 -0.019 0.000 1.191 126 F CB 0.998 40.021 39.000 0.039 0.000 1.065 126 F HN -0.000 nan 8.300 nan 0.000 0.534 127 K N 1.174 121.603 120.400 0.049 0.000 2.385 127 K HA 0.532 4.852 4.320 0.000 0.000 0.248 127 K C -0.540 176.026 176.600 -0.056 0.000 0.955 127 K CA -0.100 56.152 56.287 -0.058 0.000 0.816 127 K CB 2.099 34.419 32.500 -0.300 0.000 1.250 127 K HN 0.146 nan 8.250 nan 0.000 0.434 128 E N 0.000 120.171 120.200 -0.049 0.000 2.725 128 E HA 0.000 4.350 4.350 0.000 0.000 0.291 128 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 128 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440