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 2nnn_1_F DATA FIRST_RESID 8 DATA SEQUENCE RLDDQIGFIL RQANQRYAAL FANGIGNGLT PTQWAALVRL GETGPCPQNQ DATA SEQUENCE LGRLTAXDAA TIKGVVERLD KRGLIQRSAD PDDGRRLLVS LSPAGRAELE DATA SEQUENCE AGLAAAREIN RQALAPLSLQ EQETLRGLLA RLI 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.315 176.300 0.025 0.000 0.893 8 R CA 0.000 56.111 56.100 0.018 0.000 0.921 8 R CB 0.000 30.319 30.300 0.032 0.000 0.687 9 L N 0.366 121.588 121.223 -0.002 0.000 2.141 9 L HA 0.087 4.427 4.340 0.000 0.000 0.209 9 L C 1.349 178.302 176.870 0.139 0.000 1.094 9 L CA 2.566 57.390 54.840 -0.027 0.000 0.763 9 L CB 0.020 41.958 42.059 -0.201 0.000 0.908 9 L HN 0.920 nan 8.230 nan 0.000 0.437 10 D N -0.332 120.178 120.400 0.184 0.000 2.392 10 D HA -0.103 4.537 4.640 0.000 0.000 0.228 10 D C 0.969 177.398 176.300 0.216 0.000 1.003 10 D CA 0.873 55.072 54.000 0.332 0.000 0.917 10 D CB 0.021 40.955 40.800 0.223 0.000 0.890 10 D HN 0.453 nan 8.370 nan 0.000 0.532 11 D N -0.515 119.977 120.400 0.154 0.000 2.469 11 D HA 0.004 4.644 4.640 0.000 0.000 0.213 11 D C 0.077 176.433 176.300 0.094 0.000 1.135 11 D CA -0.018 54.039 54.000 0.095 0.000 0.834 11 D CB 0.408 41.243 40.800 0.058 0.000 1.009 11 D HN 0.115 nan 8.370 nan 0.000 0.507 12 Q N 1.379 121.260 119.800 0.135 0.000 2.274 12 Q HA 0.045 4.385 4.340 0.000 0.000 0.280 12 Q C 1.434 177.502 176.000 0.114 0.000 1.047 12 Q CA 0.009 55.880 55.803 0.114 0.000 0.907 12 Q CB 1.771 30.580 28.738 0.119 0.000 1.171 12 Q HN 0.278 nan 8.270 nan 0.000 0.381 13 I N 2.352 122.962 120.570 0.066 0.000 2.423 13 I HA -0.255 3.915 4.170 0.000 0.000 0.254 13 I C 1.550 177.699 176.117 0.052 0.000 1.151 13 I CA 1.553 62.878 61.300 0.043 0.000 1.421 13 I CB -0.066 37.949 38.000 0.025 0.000 1.079 13 I HN 0.755 nan 8.210 nan 0.000 0.431 14 G N 0.717 109.564 108.800 0.078 0.000 2.433 14 G HA2 -0.354 3.606 3.960 0.000 0.000 0.216 14 G HA3 -0.354 3.606 3.960 0.000 0.000 0.216 14 G C 1.481 176.466 174.900 0.142 0.000 1.186 14 G CA 0.775 45.929 45.100 0.089 0.000 0.779 14 G HN 0.430 nan 8.290 nan 0.000 0.543 15 F N 1.631 121.583 119.950 0.004 0.000 2.134 15 F HA 0.003 4.530 4.527 0.000 0.000 0.299 15 F C 2.468 178.273 175.800 0.008 0.000 1.097 15 F CA 0.799 58.803 58.000 0.006 0.000 1.264 15 F CB -0.405 38.598 39.000 0.005 0.000 1.001 15 F HN 0.120 nan 8.300 nan 0.000 0.479 16 I N -0.261 120.231 120.570 -0.129 0.000 2.179 16 I HA -0.346 3.824 4.170 0.000 0.000 0.242 16 I C 2.515 178.553 176.117 -0.131 0.000 1.088 16 I CA 1.324 62.501 61.300 -0.206 0.000 1.357 16 I CB -0.649 37.297 38.000 -0.091 0.000 1.051 16 I HN 0.133 nan 8.210 nan 0.000 0.409 17 L N 0.300 121.492 121.223 -0.052 0.000 2.013 17 L HA -0.275 4.065 4.340 0.000 0.000 0.212 17 L C 2.817 179.670 176.870 -0.027 0.000 1.073 17 L CA 1.615 56.437 54.840 -0.030 0.000 0.753 17 L CB -0.565 41.491 42.059 -0.005 0.000 0.890 17 L HN 0.257 nan 8.230 nan 0.000 0.432 18 R N -0.117 120.377 120.500 -0.009 0.000 2.081 18 R HA -0.202 4.138 4.340 0.000 0.000 0.235 18 R C 2.280 178.566 176.300 -0.023 0.000 1.131 18 R CA 1.645 57.754 56.100 0.014 0.000 0.960 18 R CB -0.136 30.216 30.300 0.087 0.000 0.856 18 R HN 0.431 nan 8.270 nan 0.000 0.436 19 Q N -0.299 119.431 119.800 -0.116 0.000 2.079 19 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 19 Q C 2.206 178.162 176.000 -0.073 0.000 0.974 19 Q CA 1.557 57.276 55.803 -0.140 0.000 0.840 19 Q CB -0.114 28.433 28.738 -0.319 0.000 0.898 19 Q HN 0.476 nan 8.270 nan 0.000 0.430 20 A N 1.335 124.114 122.820 -0.069 0.000 1.933 20 A HA -0.211 4.109 4.320 0.000 0.000 0.218 20 A C 1.819 179.423 177.584 0.034 0.000 1.175 20 A CA 1.424 53.451 52.037 -0.017 0.000 0.628 20 A CB -0.673 18.311 19.000 -0.026 0.000 0.814 20 A HN 0.376 nan 8.150 nan 0.000 0.444 21 N N -0.845 117.868 118.700 0.021 0.000 2.188 21 N HA -0.166 4.574 4.740 0.000 0.000 0.184 21 N C 1.958 177.520 175.510 0.087 0.000 1.018 21 N CA 1.242 54.324 53.050 0.054 0.000 0.858 21 N CB -0.081 38.418 38.487 0.020 0.000 0.989 21 N HN 0.643 nan 8.380 nan 0.000 0.426 22 Q N 0.357 120.187 119.800 0.050 0.000 2.119 22 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 22 Q C 2.131 178.160 176.000 0.050 0.000 0.972 22 Q CA 1.000 56.830 55.803 0.046 0.000 0.847 22 Q CB -0.036 28.718 28.738 0.026 0.000 0.903 22 Q HN 0.292 nan 8.270 nan 0.000 0.433 23 R N -0.293 120.237 120.500 0.048 0.000 2.073 23 R HA -0.204 4.136 4.340 0.000 0.000 0.234 23 R C 2.086 178.427 176.300 0.068 0.000 1.134 23 R CA 1.333 57.459 56.100 0.043 0.000 0.952 23 R CB -0.319 30.002 30.300 0.035 0.000 0.850 23 R HN 0.257 nan 8.270 nan 0.000 0.433 24 Y N 0.742 121.050 120.300 0.014 0.000 2.145 24 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 24 Y C 2.173 178.112 175.900 0.067 0.000 1.145 24 Y CA 1.725 59.847 58.100 0.038 0.000 1.148 24 Y CB -0.485 37.987 38.460 0.020 0.000 0.981 24 Y HN 0.235 nan 8.280 nan 0.000 0.507 25 A N 0.482 123.382 122.820 0.134 0.000 1.892 25 A HA -0.248 4.072 4.320 0.000 0.000 0.218 25 A C 2.435 180.033 177.584 0.024 0.000 1.188 25 A CA 2.371 54.453 52.037 0.076 0.000 0.631 25 A CB -1.624 17.421 19.000 0.075 0.000 0.822 25 A HN 0.620 nan 8.150 nan 0.000 0.447 26 A N -0.212 122.610 122.820 0.003 0.000 1.851 26 A HA -0.091 4.229 4.320 0.000 0.000 0.216 26 A C 2.164 179.711 177.584 -0.062 0.000 1.195 26 A CA 1.649 53.675 52.037 -0.018 0.000 0.622 26 A CB -0.844 18.148 19.000 -0.014 0.000 0.831 26 A HN 0.504 nan 8.150 nan 0.000 0.444 27 L N -2.198 118.959 121.223 -0.110 0.000 2.127 27 L HA -0.176 4.164 4.340 0.000 0.000 0.211 27 L C 2.466 179.199 176.870 -0.229 0.000 1.089 27 L CA 1.488 56.229 54.840 -0.166 0.000 0.757 27 L CB -0.531 41.417 42.059 -0.184 0.000 0.899 27 L HN 0.487 nan 8.230 nan 0.000 0.434 28 F N 0.651 120.344 119.950 -0.428 0.000 2.113 28 F HA -0.158 4.369 4.527 0.000 0.000 0.297 28 F C 2.511 178.174 175.800 -0.227 0.000 1.103 28 F CA 1.218 58.981 58.000 -0.394 0.000 1.248 28 F CB -0.189 38.554 39.000 -0.428 0.000 0.999 28 F HN -0.016 nan 8.300 nan 0.000 0.475 29 A N 0.293 123.136 122.820 0.039 0.000 1.940 29 A HA -0.220 4.101 4.320 0.000 0.000 0.219 29 A C 1.790 179.313 177.584 -0.102 0.000 1.176 29 A CA 2.001 54.041 52.037 0.006 0.000 0.631 29 A CB -0.794 18.225 19.000 0.032 0.000 0.814 29 A HN 0.520 nan 8.150 nan 0.000 0.446 30 N N -0.711 117.914 118.700 -0.124 0.000 2.412 30 N HA 0.048 4.788 4.740 0.000 0.000 0.184 30 N C 1.336 176.736 175.510 -0.183 0.000 1.101 30 N CA 1.026 53.998 53.050 -0.129 0.000 0.881 30 N CB 0.251 38.680 38.487 -0.096 0.000 0.969 30 N HN 0.498 nan 8.380 nan 0.000 0.459 31 G N -0.283 108.348 108.800 -0.282 0.000 2.759 31 G HA2 0.033 3.993 3.960 0.000 0.000 0.208 31 G HA3 0.033 3.993 3.960 0.000 0.000 0.208 31 G C 1.290 175.928 174.900 -0.436 0.000 1.076 31 G CA -0.132 44.774 45.100 -0.325 0.000 0.789 31 G HN 0.127 nan 8.290 nan 0.000 0.546 32 I N 1.037 121.237 120.570 -0.616 0.000 2.500 32 I HA 0.221 4.391 4.170 0.000 0.000 0.252 32 I C 2.268 178.120 176.117 -0.441 0.000 1.142 32 I CA 1.652 62.500 61.300 -0.753 0.000 1.451 32 I CB 0.131 37.395 38.000 -1.226 0.000 1.093 32 I HN 0.321 nan 8.210 nan 0.000 0.430 33 G N 0.694 109.315 108.800 -0.298 0.000 2.396 33 G HA2 -0.450 3.510 3.960 0.000 0.000 0.242 33 G HA3 -0.450 3.510 3.960 0.000 0.000 0.242 33 G C 0.980 175.804 174.900 -0.127 0.000 1.069 33 G CA 0.759 45.749 45.100 -0.183 0.000 0.633 33 G HN 0.569 nan 8.290 nan 0.000 0.517 34 N N 1.135 119.754 118.700 -0.134 0.000 2.412 34 N HA 0.400 5.140 4.740 0.000 0.000 0.184 34 N C 1.785 177.292 175.510 -0.005 0.000 1.101 34 N CA 1.482 54.505 53.050 -0.045 0.000 0.881 34 N CB -0.161 38.327 38.487 0.002 0.000 0.969 34 N HN 1.846 nan 8.380 nan 0.000 0.459 35 G N -0.474 108.313 108.800 -0.021 0.000 2.159 35 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 35 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 35 G C -0.326 174.622 174.900 0.081 0.000 0.977 35 G CA 0.324 45.437 45.100 0.021 0.000 0.652 35 G HN 0.333 nan 8.290 nan 0.000 0.531 36 L N 1.834 123.134 121.223 0.129 0.000 2.375 36 L HA 0.534 4.874 4.340 0.000 0.000 0.271 36 L C 1.569 178.642 176.870 0.337 0.000 1.107 36 L CA -0.249 54.726 54.840 0.225 0.000 0.806 36 L CB 1.028 43.274 42.059 0.312 0.000 1.146 36 L HN 0.367 nan 8.230 nan 0.000 0.447 37 T N -1.060 113.641 114.554 0.245 0.000 2.766 37 T HA 0.167 4.517 4.350 0.000 0.000 0.295 37 T C -1.888 172.831 174.700 0.032 0.000 1.024 37 T CA -1.498 60.704 62.100 0.170 0.000 1.018 37 T CB 0.832 69.744 68.868 0.074 0.000 1.002 37 T HN 0.366 nan 8.240 nan 0.000 0.532 38 P HA -0.087 nan 4.420 nan 0.000 0.218 38 P C 1.669 178.874 177.300 -0.158 0.000 1.148 38 P CA 1.384 64.032 63.100 -0.752 0.000 0.822 38 P CB -0.272 31.059 31.700 -0.616 0.000 0.784 39 T N -4.095 110.425 114.554 -0.058 0.000 3.009 39 T HA -0.021 4.329 4.350 0.000 0.000 0.258 39 T C 1.868 176.595 174.700 0.044 0.000 1.063 39 T CA 0.536 62.634 62.100 -0.003 0.000 1.139 39 T CB -0.815 68.047 68.868 -0.010 0.000 0.890 39 T HN 0.137 nan 8.240 nan 0.000 0.471 40 Q N -0.338 119.514 119.800 0.087 0.000 2.124 40 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 40 Q C 1.981 178.085 176.000 0.174 0.000 0.977 40 Q CA 1.326 57.200 55.803 0.118 0.000 0.850 40 Q CB -0.202 28.621 28.738 0.142 0.000 0.901 40 Q HN 0.720 nan 8.270 nan 0.000 0.429 41 W N 0.803 122.146 121.300 0.071 0.000 2.381 41 W HA -0.111 4.549 4.660 -0.000 0.000 0.301 41 W C 1.936 178.499 176.519 0.072 0.000 1.205 41 W CA 1.426 58.845 57.345 0.123 0.000 1.285 41 W CB -0.108 29.533 29.460 0.302 0.000 1.133 41 W HN 0.152 nan 8.180 nan 0.000 0.521 42 A N 1.292 124.127 122.820 0.024 0.000 1.908 42 A HA -0.136 4.184 4.320 0.000 0.000 0.218 42 A C 2.170 179.670 177.584 -0.140 0.000 1.181 42 A CA 2.808 54.794 52.037 -0.085 0.000 0.627 42 A CB -1.329 17.665 19.000 -0.010 0.000 0.818 42 A HN 0.332 nan 8.150 nan 0.000 0.445 43 A N -0.825 121.942 122.820 -0.087 0.000 1.898 43 A HA 0.005 4.325 4.320 0.000 0.000 0.216 43 A C 2.148 179.654 177.584 -0.130 0.000 1.181 43 A CA 1.619 53.606 52.037 -0.082 0.000 0.620 43 A CB -0.585 18.393 19.000 -0.038 0.000 0.819 43 A HN 0.557 nan 8.150 nan 0.000 0.442 44 L N -0.245 120.872 121.223 -0.175 0.000 2.046 44 L HA -0.124 4.216 4.340 0.000 0.000 0.208 44 L C 2.467 179.127 176.870 -0.350 0.000 1.077 44 L CA 1.667 56.367 54.840 -0.233 0.000 0.747 44 L CB -0.323 41.598 42.059 -0.231 0.000 0.896 44 L HN 0.180 nan 8.230 nan 0.000 0.432 45 V N -0.468 119.123 119.914 -0.540 0.000 2.295 45 V HA -0.310 3.810 4.120 0.000 0.000 0.246 45 V C 2.748 178.699 176.094 -0.239 0.000 1.049 45 V CA 2.006 64.025 62.300 -0.469 0.000 1.024 45 V CB -0.665 30.835 31.823 -0.537 0.000 0.648 45 V HN 0.458 nan 8.190 nan 0.000 0.447 46 R N 0.187 120.576 120.500 -0.185 0.000 2.105 46 R HA -0.117 4.223 4.340 0.000 0.000 0.239 46 R C 2.024 178.267 176.300 -0.095 0.000 1.135 46 R CA 1.723 57.755 56.100 -0.112 0.000 0.967 46 R CB -0.745 29.503 30.300 -0.086 0.000 0.861 46 R HN 0.513 nan 8.270 nan 0.000 0.442 47 L N -0.994 120.167 121.223 -0.103 0.000 2.201 47 L HA 0.022 4.362 4.340 0.000 0.000 0.212 47 L C 2.313 179.138 176.870 -0.075 0.000 1.105 47 L CA 1.180 55.973 54.840 -0.077 0.000 0.775 47 L CB -0.685 41.332 42.059 -0.070 0.000 0.913 47 L HN 0.439 nan 8.230 nan 0.000 0.440 48 G N -0.266 108.474 108.800 -0.100 0.000 2.448 48 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 48 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 48 G C 1.442 176.306 174.900 -0.060 0.000 1.127 48 G CA 0.559 45.610 45.100 -0.082 0.000 0.766 48 G HN 0.444 nan 8.290 nan 0.000 0.552 49 E N -0.377 119.786 120.200 -0.062 0.000 2.140 49 E HA -0.031 4.319 4.350 0.000 0.000 0.191 49 E C 2.719 179.298 176.600 -0.035 0.000 0.973 49 E CA 1.300 57.674 56.400 -0.044 0.000 0.829 49 E CB 0.060 29.733 29.700 -0.045 0.000 0.781 49 E HN 0.545 nan 8.360 nan 0.000 0.466 50 T N -2.023 112.508 114.554 -0.038 0.000 3.037 50 T HA 0.336 4.686 4.350 0.000 0.000 0.252 50 T C 1.206 175.890 174.700 -0.026 0.000 1.073 50 T CA 0.176 62.258 62.100 -0.030 0.000 1.091 50 T CB 0.331 69.180 68.868 -0.032 0.000 0.935 50 T HN 0.280 nan 8.240 nan 0.000 0.488 51 G N 2.438 111.220 108.800 -0.029 0.000 2.645 51 G HA2 -0.126 3.834 3.960 0.000 0.000 0.246 51 G HA3 -0.126 3.834 3.960 0.000 0.000 0.246 51 G C -2.749 172.137 174.900 -0.023 0.000 1.322 51 G CA -0.664 44.422 45.100 -0.024 0.000 0.898 51 G HN 0.506 nan 8.290 nan 0.000 0.573 52 P HA 0.394 nan 4.420 nan 0.000 0.261 52 P C -0.100 177.190 177.300 -0.016 0.000 1.183 52 P CA 0.283 63.373 63.100 -0.017 0.000 0.761 52 P CB 0.828 32.521 31.700 -0.013 0.000 0.785 53 C N 5.831 125.121 119.300 -0.017 0.000 2.686 53 C HA 0.512 4.972 4.460 0.000 0.000 0.318 53 C C -2.708 172.273 174.990 -0.015 0.000 1.160 53 C CA -2.387 56.621 59.018 -0.017 0.000 1.396 53 C CB 1.420 29.146 27.740 -0.022 0.000 1.924 53 C HN 0.447 nan 8.230 nan 0.000 0.471 54 P HA 0.048 nan 4.420 nan 0.000 0.264 54 P C 0.382 177.675 177.300 -0.012 0.000 1.183 54 P CA 0.663 63.756 63.100 -0.011 0.000 0.763 54 P CB 0.459 32.153 31.700 -0.010 0.000 0.807 55 Q N 3.485 123.279 119.800 -0.010 0.000 2.096 55 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 55 Q C 1.178 177.171 176.000 -0.010 0.000 0.982 55 Q CA 1.790 57.587 55.803 -0.010 0.000 0.850 55 Q CB -0.179 28.555 28.738 -0.007 0.000 0.901 55 Q HN 0.360 nan 8.270 nan 0.000 0.422 56 N N 0.294 118.989 118.700 -0.009 0.000 2.216 56 N HA -0.164 4.576 4.740 0.000 0.000 0.183 56 N C 1.555 177.059 175.510 -0.011 0.000 1.017 56 N CA 1.113 54.158 53.050 -0.009 0.000 0.861 56 N CB -0.280 38.203 38.487 -0.007 0.000 0.986 56 N HN 0.387 nan 8.380 nan 0.000 0.428 57 Q N 0.248 120.041 119.800 -0.011 0.000 2.124 57 Q HA -0.109 4.232 4.340 0.000 0.000 0.202 57 Q C 1.936 177.926 176.000 -0.016 0.000 0.977 57 Q CA 0.866 56.662 55.803 -0.013 0.000 0.850 57 Q CB -0.052 28.678 28.738 -0.013 0.000 0.901 57 Q HN 0.239 nan 8.270 nan 0.000 0.429 58 L N 0.085 121.298 121.223 -0.018 0.000 2.083 58 L HA -0.010 4.330 4.340 0.000 0.000 0.209 58 L C 2.038 178.895 176.870 -0.022 0.000 1.083 58 L CA 2.307 57.133 54.840 -0.023 0.000 0.752 58 L CB -0.900 41.145 42.059 -0.024 0.000 0.899 58 L HN 0.208 nan 8.230 nan 0.000 0.433 59 G N -0.587 108.203 108.800 -0.017 0.000 2.421 59 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 59 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 59 G C 1.691 176.581 174.900 -0.016 0.000 1.171 59 G CA 0.655 45.746 45.100 -0.016 0.000 0.775 59 G HN 0.415 nan 8.290 nan 0.000 0.543 60 R N -0.270 120.221 120.500 -0.015 0.000 2.285 60 R HA 0.146 4.486 4.340 0.000 0.000 0.213 60 R C 2.041 178.330 176.300 -0.017 0.000 1.068 60 R CA 0.361 56.452 56.100 -0.015 0.000 1.004 60 R CB -0.186 30.107 30.300 -0.013 0.000 0.873 60 R HN 0.365 nan 8.270 nan 0.000 0.467 61 L N -0.452 120.759 121.223 -0.020 0.000 2.554 61 L HA 0.059 4.399 4.340 0.000 0.000 0.225 61 L C 1.271 178.125 176.870 -0.027 0.000 1.104 61 L CA 0.605 55.431 54.840 -0.023 0.000 0.866 61 L CB 0.454 42.497 42.059 -0.026 0.000 1.047 61 L HN 0.122 nan 8.230 nan 0.000 0.468 62 T N -2.860 111.678 114.554 -0.027 0.000 3.296 62 T HA 0.652 5.002 4.350 0.000 0.000 0.285 62 T C 0.651 175.335 174.700 -0.026 0.000 1.014 62 T CA 0.131 62.213 62.100 -0.030 0.000 0.920 62 T CB 0.317 69.165 68.868 -0.033 0.000 1.143 62 T HN 0.219 nan 8.240 nan 0.000 0.522 66 A N 0.184 123.001 122.820 -0.004 0.000 1.908 66 A HA 0.179 4.499 4.320 0.000 0.000 0.218 66 A C 2.193 179.776 177.584 -0.002 0.000 1.181 66 A CA 3.143 55.178 52.037 -0.004 0.000 0.627 66 A CB -1.363 17.635 19.000 -0.003 0.000 0.818 66 A HN 0.908 nan 8.150 nan 0.000 0.445 67 A N -0.810 122.009 122.820 -0.001 0.000 1.845 67 A HA -0.089 4.231 4.320 0.000 0.000 0.215 67 A C 2.333 179.918 177.584 0.001 0.000 1.195 67 A CA 2.411 54.448 52.037 0.001 0.000 0.616 67 A CB -1.507 17.494 19.000 0.001 0.000 0.832 67 A HN 0.450 nan 8.150 nan 0.000 0.443 68 T N 0.172 114.726 114.554 0.000 0.000 2.635 68 T HA -0.218 4.133 4.350 0.000 0.000 0.267 68 T C 1.824 176.524 174.700 0.001 0.000 1.040 68 T CA 1.798 63.898 62.100 0.001 0.000 1.156 68 T CB -0.433 68.435 68.868 -0.001 0.000 0.863 68 T HN 0.341 nan 8.240 nan 0.000 0.430 69 I N 1.077 121.646 120.570 -0.002 0.000 2.286 69 I HA -0.062 4.108 4.170 0.000 0.000 0.248 69 I C 2.329 178.446 176.117 -0.000 0.000 1.115 69 I CA 1.426 62.724 61.300 -0.003 0.000 1.392 69 I CB -0.316 37.679 38.000 -0.007 0.000 1.065 69 I HN 0.091 nan 8.210 nan 0.000 0.418 70 K N 0.022 120.422 120.400 0.001 0.000 2.097 70 K HA -0.135 4.185 4.320 0.000 0.000 0.206 70 K C 2.125 178.728 176.600 0.005 0.000 1.049 70 K CA 1.431 57.720 56.287 0.002 0.000 0.933 70 K CB -0.617 31.884 32.500 0.002 0.000 0.717 70 K HN 0.474 nan 8.250 nan 0.000 0.442 71 G N 0.620 109.424 108.800 0.007 0.000 2.421 71 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 71 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 71 G C 1.463 176.372 174.900 0.015 0.000 1.171 71 G CA 1.113 46.220 45.100 0.011 0.000 0.775 71 G HN 0.332 nan 8.290 nan 0.000 0.543 72 V N -0.762 119.160 119.914 0.015 0.000 2.548 72 V HA -0.051 4.069 4.120 0.000 0.000 0.249 72 V C 2.606 178.712 176.094 0.020 0.000 1.055 72 V CA 1.782 64.095 62.300 0.021 0.000 1.065 72 V CB -0.422 31.414 31.823 0.022 0.000 0.681 72 V HN 0.131 nan 8.190 nan 0.000 0.462 73 V N 0.643 120.564 119.914 0.011 0.000 2.358 73 V HA -0.187 3.933 4.120 0.000 0.000 0.246 73 V C 2.737 178.837 176.094 0.011 0.000 1.047 73 V CA 2.392 64.697 62.300 0.008 0.000 1.035 73 V CB -0.667 31.157 31.823 0.002 0.000 0.658 73 V HN 0.618 nan 8.190 nan 0.000 0.452 74 E N 0.034 120.241 120.200 0.012 0.000 2.038 74 E HA -0.244 4.106 4.350 0.000 0.000 0.195 74 E C 2.343 178.953 176.600 0.017 0.000 1.000 74 E CA 1.433 57.840 56.400 0.013 0.000 0.803 74 E CB -0.162 29.545 29.700 0.012 0.000 0.750 74 E HN 0.502 nan 8.360 nan 0.000 0.448 75 R N -0.140 120.373 120.500 0.022 0.000 2.307 75 R HA -0.008 4.332 4.340 0.000 0.000 0.199 75 R C 1.579 177.899 176.300 0.035 0.000 1.000 75 R CA 0.072 56.189 56.100 0.028 0.000 1.023 75 R CB 0.177 30.496 30.300 0.032 0.000 0.908 75 R HN 0.071 nan 8.270 nan 0.000 0.473 76 L N 0.047 121.289 121.223 0.032 0.000 2.354 76 L HA 0.014 4.354 4.340 0.000 0.000 0.212 76 L C 1.565 178.450 176.870 0.026 0.000 1.091 76 L CA 1.537 56.398 54.840 0.034 0.000 0.828 76 L CB -0.132 41.945 42.059 0.029 0.000 0.973 76 L HN -0.017 nan 8.230 nan 0.000 0.461 77 D N 0.076 120.488 120.400 0.019 0.000 2.123 77 D HA -0.193 4.447 4.640 0.000 0.000 0.200 77 D C 2.102 178.412 176.300 0.017 0.000 0.976 77 D CA 1.192 55.202 54.000 0.015 0.000 0.831 77 D CB 0.216 41.022 40.800 0.011 0.000 0.974 77 D HN 0.395 nan 8.370 nan 0.000 0.469 78 K N -0.012 120.399 120.400 0.018 0.000 2.283 78 K HA -0.036 4.284 4.320 0.000 0.000 0.202 78 K C 1.738 178.350 176.600 0.021 0.000 1.048 78 K CA 0.706 57.004 56.287 0.018 0.000 0.948 78 K CB -0.071 32.440 32.500 0.018 0.000 0.742 78 K HN 0.019 nan 8.250 nan 0.000 0.458 79 R N 0.317 120.833 120.500 0.027 0.000 2.313 79 R HA 0.050 4.390 4.340 0.000 0.000 0.199 79 R C 0.727 177.044 176.300 0.029 0.000 0.958 79 R CA 0.616 56.735 56.100 0.031 0.000 1.047 79 R CB 0.164 30.490 30.300 0.043 0.000 0.955 79 R HN 0.587 nan 8.270 nan 0.000 0.481 80 G N 1.331 110.144 108.800 0.023 0.000 2.153 80 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 80 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 80 G C 0.606 175.518 174.900 0.020 0.000 0.994 80 G CA 0.126 45.237 45.100 0.019 0.000 0.698 80 G HN 0.314 nan 8.290 nan 0.000 0.521 81 L N -0.799 120.438 121.223 0.024 0.000 2.477 81 L HA 0.388 4.728 4.340 0.000 0.000 0.220 81 L C 1.301 178.177 176.870 0.010 0.000 1.106 81 L CA 0.571 55.425 54.840 0.023 0.000 0.851 81 L CB -0.145 41.936 42.059 0.037 0.000 0.994 81 L HN 0.527 nan 8.230 nan 0.000 0.462 82 I N -2.699 117.876 120.570 0.008 0.000 2.934 82 I HA 0.443 4.613 4.170 0.000 0.000 0.306 82 I C -0.744 175.374 176.117 0.002 0.000 1.110 82 I CA -0.684 60.617 61.300 0.001 0.000 1.019 82 I CB 1.890 39.889 38.000 -0.002 0.000 1.227 82 I HN -0.039 nan 8.210 nan 0.000 0.434 83 Q N 2.808 122.606 119.800 -0.002 0.000 2.356 83 Q HA 0.672 5.013 4.340 0.000 0.000 0.270 83 Q C -1.320 174.678 176.000 -0.003 0.000 1.058 83 Q CA -0.947 54.855 55.803 -0.001 0.000 0.802 83 Q CB 2.517 31.254 28.738 -0.001 0.000 1.303 83 Q HN 0.693 nan 8.270 nan 0.000 0.444 84 R N 1.058 121.557 120.500 -0.002 0.000 2.393 84 R HA 0.606 4.946 4.340 0.000 0.000 0.310 84 R C -0.805 175.493 176.300 -0.002 0.000 0.968 84 R CA -0.186 55.913 56.100 -0.002 0.000 0.867 84 R CB 1.885 32.185 30.300 -0.001 0.000 1.124 84 R HN 0.931 nan 8.270 nan 0.000 0.450 85 S N 0.672 116.370 115.700 -0.003 0.000 2.579 85 S HA 0.678 5.148 4.470 0.000 0.000 0.272 85 S C -0.739 173.859 174.600 -0.003 0.000 1.141 85 S CA -1.131 57.068 58.200 -0.003 0.000 0.843 85 S CB 1.732 64.930 63.200 -0.003 0.000 1.122 85 S HN 0.643 nan 8.310 nan 0.000 0.468 86 A N 1.239 124.057 122.820 -0.003 0.000 2.477 86 A HA 0.388 4.708 4.320 0.000 0.000 0.246 86 A C 0.163 177.745 177.584 -0.004 0.000 1.078 86 A CA -0.086 51.950 52.037 -0.003 0.000 0.770 86 A CB -0.330 18.668 19.000 -0.002 0.000 1.011 86 A HN 0.804 nan 8.150 nan 0.000 0.494 87 D N 3.644 124.041 120.400 -0.004 0.000 2.382 87 D HA 0.132 4.772 4.640 0.000 0.000 0.259 87 D C -1.223 175.075 176.300 -0.004 0.000 1.224 87 D CA -1.684 52.313 54.000 -0.005 0.000 0.894 87 D CB 1.001 41.799 40.800 -0.005 0.000 1.127 87 D HN 0.245 nan 8.370 nan 0.000 0.487 88 P HA -0.074 nan 4.420 nan 0.000 0.222 88 P C 0.333 177.631 177.300 -0.003 0.000 1.147 88 P CA 0.746 63.844 63.100 -0.003 0.000 0.790 88 P CB 0.551 32.248 31.700 -0.004 0.000 0.780 89 D N -0.937 119.460 120.400 -0.004 0.000 2.327 89 D HA 0.011 4.651 4.640 0.000 0.000 0.205 89 D C 0.126 176.424 176.300 -0.003 0.000 0.989 89 D CA 0.914 54.912 54.000 -0.004 0.000 0.873 89 D CB 0.241 41.038 40.800 -0.004 0.000 0.955 89 D HN 0.175 nan 8.370 nan 0.000 0.515 90 D N -0.856 119.541 120.400 -0.004 0.000 2.319 90 D HA 0.212 4.852 4.640 0.000 0.000 0.237 90 D C 1.119 177.417 176.300 -0.003 0.000 1.353 90 D CA -0.509 53.489 54.000 -0.003 0.000 0.992 90 D CB 0.972 41.770 40.800 -0.004 0.000 1.368 90 D HN -0.036 nan 8.370 nan 0.000 0.564 91 G N 2.323 111.122 108.800 -0.003 0.000 2.509 91 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 91 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 91 G C 1.434 176.332 174.900 -0.002 0.000 1.124 91 G CA 0.174 45.273 45.100 -0.002 0.000 0.776 91 G HN 0.430 nan 8.290 nan 0.000 0.547 92 R N -0.328 120.171 120.500 -0.002 0.000 2.159 92 R HA 0.006 4.346 4.340 0.000 0.000 0.237 92 R C 0.849 177.148 176.300 -0.003 0.000 1.131 92 R CA 0.678 56.777 56.100 -0.002 0.000 0.982 92 R CB -0.012 30.286 30.300 -0.002 0.000 0.868 92 R HN 0.293 nan 8.270 nan 0.000 0.453 93 R N -0.273 120.225 120.500 -0.003 0.000 2.758 93 R HA 0.371 4.711 4.340 0.000 0.000 0.265 93 R C -1.140 175.158 176.300 -0.004 0.000 1.016 93 R CA -0.901 55.197 56.100 -0.004 0.000 1.040 93 R CB 1.157 31.454 30.300 -0.004 0.000 1.152 93 R HN -0.134 nan 8.270 nan 0.000 0.503 94 L N 1.960 123.180 121.223 -0.004 0.000 2.341 94 L HA 0.429 4.769 4.340 0.000 0.000 0.278 94 L C -1.503 175.364 176.870 -0.006 0.000 1.005 94 L CA -0.756 54.081 54.840 -0.004 0.000 0.818 94 L CB 1.723 43.780 42.059 -0.004 0.000 1.259 94 L HN 0.354 nan 8.230 nan 0.000 0.418 95 L N 4.929 126.148 121.223 -0.006 0.000 2.282 95 L HA 0.557 4.897 4.340 0.000 0.000 0.288 95 L C -0.454 176.411 176.870 -0.009 0.000 1.033 95 L CA -0.260 54.575 54.840 -0.008 0.000 0.807 95 L CB 1.837 43.892 42.059 -0.008 0.000 1.209 95 L HN 0.275 nan 8.230 nan 0.000 0.423 96 V N 2.824 122.732 119.914 -0.011 0.000 2.481 96 V HA 0.738 4.858 4.120 0.000 0.000 0.286 96 V C 0.167 176.251 176.094 -0.015 0.000 1.042 96 V CA -0.377 61.916 62.300 -0.012 0.000 0.928 96 V CB 1.471 33.286 31.823 -0.013 0.000 0.986 96 V HN 0.841 nan 8.190 nan 0.000 0.462 97 S N 4.195 119.887 115.700 -0.014 0.000 2.564 97 S HA 0.690 5.160 4.470 0.000 0.000 0.274 97 S C -1.280 173.309 174.600 -0.017 0.000 1.124 97 S CA -0.619 57.571 58.200 -0.016 0.000 0.869 97 S CB 1.604 64.797 63.200 -0.012 0.000 1.105 97 S HN 0.473 nan 8.310 nan 0.000 0.472 98 L N 3.275 124.485 121.223 -0.021 0.000 2.380 98 L HA 0.477 4.817 4.340 0.000 0.000 0.273 98 L C 0.732 177.596 176.870 -0.011 0.000 1.138 98 L CA 0.710 55.538 54.840 -0.020 0.000 0.832 98 L CB 1.105 43.146 42.059 -0.030 0.000 1.124 98 L HN 0.816 nan 8.230 nan 0.000 0.454 99 S N 5.582 121.279 115.700 -0.004 0.000 2.589 99 S HA 0.129 4.599 4.470 0.000 0.000 0.265 99 S C -1.498 173.103 174.600 0.002 0.000 1.342 99 S CA -0.682 57.518 58.200 0.001 0.000 1.005 99 S CB 0.421 63.625 63.200 0.007 0.000 0.909 99 S HN 0.555 nan 8.310 nan 0.000 0.555 100 P HA -0.096 nan 4.420 nan 0.000 0.216 100 P C 1.197 178.504 177.300 0.012 0.000 1.150 100 P CA 1.370 64.474 63.100 0.006 0.000 0.837 100 P CB -0.028 31.676 31.700 0.006 0.000 0.786 101 A N -0.032 122.796 122.820 0.014 0.000 1.858 101 A HA -0.069 4.251 4.320 0.000 0.000 0.216 101 A C 2.546 180.147 177.584 0.027 0.000 1.190 101 A CA 2.086 54.136 52.037 0.021 0.000 0.617 101 A CB -1.931 17.081 19.000 0.021 0.000 0.827 101 A HN 0.264 nan 8.150 nan 0.000 0.443 102 G N 0.202 109.015 108.800 0.021 0.000 2.440 102 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 102 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 102 G C 1.716 176.623 174.900 0.012 0.000 1.154 102 G CA 1.339 46.451 45.100 0.019 0.000 0.767 102 G HN 0.750 nan 8.290 nan 0.000 0.552 103 R N 0.147 120.651 120.500 0.006 0.000 2.193 103 R HA 0.443 4.783 4.340 0.000 0.000 0.213 103 R C 2.524 178.836 176.300 0.021 0.000 1.055 103 R CA 1.281 57.382 56.100 0.001 0.000 0.995 103 R CB -0.337 29.959 30.300 -0.007 0.000 0.893 103 R HN 0.192 nan 8.270 nan 0.000 0.459 104 A N 1.148 123.986 122.820 0.029 0.000 1.929 104 A HA -0.122 4.198 4.320 0.000 0.000 0.216 104 A C 2.027 179.650 177.584 0.064 0.000 1.176 104 A CA 1.335 53.396 52.037 0.040 0.000 0.628 104 A CB -0.368 18.651 19.000 0.031 0.000 0.816 104 A HN 0.468 nan 8.150 nan 0.000 0.444 105 E N -0.292 119.953 120.200 0.076 0.000 2.110 105 E HA -0.170 4.181 4.350 0.000 0.000 0.193 105 E C 1.766 178.492 176.600 0.210 0.000 0.988 105 E CA 1.179 57.653 56.400 0.124 0.000 0.804 105 E CB -0.311 29.462 29.700 0.121 0.000 0.745 105 E HN 0.404 nan 8.360 nan 0.000 0.458 106 L N 0.910 122.219 121.223 0.144 0.000 2.017 106 L HA -0.135 4.205 4.340 0.000 0.000 0.208 106 L C 1.843 178.831 176.870 0.197 0.000 1.073 106 L CA 1.907 56.820 54.840 0.121 0.000 0.745 106 L CB -0.537 41.478 42.059 -0.073 0.000 0.894 106 L HN 0.088 nan 8.230 nan 0.000 0.432 107 E N -0.092 120.178 120.200 0.116 0.000 2.150 107 E HA -0.105 4.245 4.350 0.000 0.000 0.193 107 E C 2.155 178.822 176.600 0.111 0.000 0.985 107 E CA 1.196 57.657 56.400 0.103 0.000 0.814 107 E CB -0.446 29.289 29.700 0.059 0.000 0.752 107 E HN 0.615 nan 8.360 nan 0.000 0.466 108 A N 0.559 123.446 122.820 0.111 0.000 2.067 108 A HA 0.064 4.384 4.320 0.000 0.000 0.217 108 A C 2.264 179.892 177.584 0.073 0.000 1.156 108 A CA 1.393 53.476 52.037 0.076 0.000 0.683 108 A CB -0.355 18.679 19.000 0.058 0.000 0.808 108 A HN 0.293 nan 8.150 nan 0.000 0.455 109 G N -0.890 108.009 108.800 0.164 0.000 2.796 109 G HA2 0.150 4.110 3.960 0.000 0.000 0.210 109 G HA3 0.150 4.110 3.960 0.000 0.000 0.210 109 G C 1.369 176.291 174.900 0.036 0.000 1.146 109 G CA 0.297 45.421 45.100 0.040 0.000 0.779 109 G HN 0.366 nan 8.290 nan 0.000 0.535 110 L N 0.846 122.223 121.223 0.256 0.000 2.042 110 L HA -0.144 4.196 4.340 0.000 0.000 0.210 110 L C 3.345 180.271 176.870 0.094 0.000 1.076 110 L CA 1.222 56.213 54.840 0.251 0.000 0.749 110 L CB -0.314 41.873 42.059 0.213 0.000 0.893 110 L HN 0.299 nan 8.230 nan 0.000 0.432 111 A N -0.063 122.778 122.820 0.035 0.000 1.877 111 A HA -0.196 4.124 4.320 0.000 0.000 0.216 111 A C 2.519 180.069 177.584 -0.056 0.000 1.186 111 A CA 1.862 53.896 52.037 -0.005 0.000 0.620 111 A CB -0.738 18.255 19.000 -0.012 0.000 0.822 111 A HN 0.416 nan 8.150 nan 0.000 0.443 112 A N -0.335 122.412 122.820 -0.122 0.000 1.930 112 A HA 0.215 4.535 4.320 0.000 0.000 0.217 112 A C 2.475 179.904 177.584 -0.259 0.000 1.175 112 A CA 1.927 53.837 52.037 -0.211 0.000 0.627 112 A CB -0.927 17.896 19.000 -0.294 0.000 0.815 112 A HN 1.051 nan 8.150 nan 0.000 0.443 113 A N -0.282 122.379 122.820 -0.266 0.000 1.933 113 A HA -0.133 4.187 4.320 0.000 0.000 0.218 113 A C 2.239 179.831 177.584 0.014 0.000 1.175 113 A CA 1.500 53.430 52.037 -0.179 0.000 0.628 113 A CB -0.402 18.577 19.000 -0.034 0.000 0.814 113 A HN 0.541 nan 8.150 nan 0.000 0.444 114 R N -0.863 119.655 120.500 0.029 0.000 2.066 114 R HA -0.127 4.213 4.340 0.000 0.000 0.232 114 R C 2.291 178.601 176.300 0.016 0.000 1.131 114 R CA 1.472 57.601 56.100 0.049 0.000 0.955 114 R CB -0.235 30.092 30.300 0.045 0.000 0.851 114 R HN 0.597 nan 8.270 nan 0.000 0.432 115 E N 1.287 121.469 120.200 -0.030 0.000 2.058 115 E HA -0.173 4.177 4.350 0.000 0.000 0.194 115 E C 1.717 178.288 176.600 -0.049 0.000 0.997 115 E CA 1.437 57.810 56.400 -0.045 0.000 0.801 115 E CB -0.257 29.399 29.700 -0.074 0.000 0.746 115 E HN 0.273 nan 8.360 nan 0.000 0.450 116 I N 0.829 121.346 120.570 -0.088 0.000 2.151 116 I HA -0.346 3.824 4.170 0.000 0.000 0.243 116 I C 2.030 178.166 176.117 0.032 0.000 1.080 116 I CA 1.421 62.666 61.300 -0.092 0.000 1.339 116 I CB -0.465 37.427 38.000 -0.180 0.000 1.039 116 I HN 0.180 nan 8.210 nan 0.000 0.409 117 N N 0.801 119.563 118.700 0.104 0.000 2.188 117 N HA -0.108 4.632 4.740 0.000 0.000 0.184 117 N C 1.900 177.470 175.510 0.099 0.000 1.018 117 N CA 1.121 54.271 53.050 0.166 0.000 0.858 117 N CB -0.262 38.327 38.487 0.171 0.000 0.989 117 N HN 0.389 nan 8.380 nan 0.000 0.426 118 R N 0.864 121.398 120.500 0.057 0.000 2.096 118 R HA -0.120 4.220 4.340 0.000 0.000 0.235 118 R C 2.170 178.487 176.300 0.029 0.000 1.127 118 R CA 1.119 57.240 56.100 0.036 0.000 0.968 118 R CB -0.225 30.086 30.300 0.019 0.000 0.861 118 R HN 0.461 nan 8.270 nan 0.000 0.440 119 Q N 0.721 120.533 119.800 0.020 0.000 2.187 119 Q HA -0.001 4.339 4.340 0.000 0.000 0.199 119 Q C 1.964 177.977 176.000 0.023 0.000 0.957 119 Q CA 1.087 56.893 55.803 0.005 0.000 0.857 119 Q CB 0.031 28.753 28.738 -0.025 0.000 0.929 119 Q HN 0.283 nan 8.270 nan 0.000 0.453 120 A N 1.123 123.981 122.820 0.063 0.000 1.930 120 A HA -0.062 4.258 4.320 0.000 0.000 0.217 120 A C 1.874 179.507 177.584 0.083 0.000 1.175 120 A CA 1.028 53.133 52.037 0.112 0.000 0.627 120 A CB -0.410 18.754 19.000 0.273 0.000 0.815 120 A HN 0.443 nan 8.150 nan 0.000 0.443 121 L N -0.717 120.547 121.223 0.069 0.000 2.592 121 L HA 0.143 4.483 4.340 0.000 0.000 0.227 121 L C 2.581 179.468 176.870 0.028 0.000 1.127 121 L CA 0.314 55.182 54.840 0.045 0.000 0.884 121 L CB -0.185 41.900 42.059 0.044 0.000 1.065 121 L HN 0.386 nan 8.230 nan 0.000 0.457 122 A N 1.264 124.098 122.820 0.024 0.000 1.917 122 A HA -0.137 4.183 4.320 0.000 0.000 0.219 122 A C -0.014 177.575 177.584 0.009 0.000 1.182 122 A CA 1.578 53.623 52.037 0.013 0.000 0.633 122 A CB -1.665 17.339 19.000 0.007 0.000 0.819 122 A HN 0.305 nan 8.150 nan 0.000 0.448 123 P HA 0.046 nan 4.420 nan 0.000 0.231 123 P C -0.354 176.949 177.300 0.005 0.000 1.158 123 P CA 0.641 63.744 63.100 0.005 0.000 0.763 123 P CB 0.025 31.727 31.700 0.004 0.000 0.805 124 L N -0.613 120.615 121.223 0.008 0.000 2.346 124 L HA 0.315 4.655 4.340 0.000 0.000 0.274 124 L C 0.738 177.612 176.870 0.007 0.000 1.007 124 L CA -1.128 53.716 54.840 0.007 0.000 0.818 124 L CB 1.349 43.413 42.059 0.008 0.000 1.284 124 L HN -0.185 nan 8.230 nan 0.000 0.424 125 S N 2.487 118.191 115.700 0.006 0.000 2.596 125 S HA 0.213 4.683 4.470 0.000 0.000 0.260 125 S C 1.406 176.010 174.600 0.007 0.000 1.336 125 S CA -0.341 57.863 58.200 0.006 0.000 0.993 125 S CB 0.341 63.543 63.200 0.004 0.000 0.923 125 S HN 0.538 nan 8.310 nan 0.000 0.567 126 L N 0.877 122.105 121.223 0.007 0.000 2.042 126 L HA -0.187 4.153 4.340 0.000 0.000 0.210 126 L C 3.102 179.977 176.870 0.008 0.000 1.076 126 L CA 1.706 56.551 54.840 0.008 0.000 0.749 126 L CB -0.643 41.421 42.059 0.008 0.000 0.893 126 L HN 0.783 nan 8.230 nan 0.000 0.432 127 Q N -0.370 119.434 119.800 0.006 0.000 2.046 127 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 127 Q C 2.124 178.127 176.000 0.005 0.000 0.975 127 Q CA 1.434 57.240 55.803 0.005 0.000 0.836 127 Q CB -0.096 28.645 28.738 0.004 0.000 0.896 127 Q HN 0.499 nan 8.270 nan 0.000 0.428 128 E N 0.577 120.780 120.200 0.005 0.000 2.171 128 E HA -0.248 4.102 4.350 0.000 0.000 0.197 128 E C 1.984 178.587 176.600 0.005 0.000 0.997 128 E CA 1.126 57.528 56.400 0.004 0.000 0.810 128 E CB 0.021 29.723 29.700 0.004 0.000 0.738 128 E HN 0.418 nan 8.360 nan 0.000 0.467 129 Q N 0.030 119.834 119.800 0.007 0.000 2.187 129 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 129 Q C 1.908 177.912 176.000 0.007 0.000 0.957 129 Q CA 0.783 56.592 55.803 0.009 0.000 0.857 129 Q CB 0.073 28.819 28.738 0.014 0.000 0.929 129 Q HN 0.095 nan 8.270 nan 0.000 0.453 130 E N 0.256 120.460 120.200 0.007 0.000 2.072 130 E HA -0.130 4.220 4.350 0.000 0.000 0.191 130 E C 1.839 178.441 176.600 0.003 0.000 0.985 130 E CA 1.636 58.039 56.400 0.005 0.000 0.801 130 E CB -0.016 29.687 29.700 0.005 0.000 0.750 130 E HN 0.222 nan 8.360 nan 0.000 0.452 131 T N 0.860 115.415 114.554 0.002 0.000 2.746 131 T HA -0.164 4.186 4.350 0.000 0.000 0.267 131 T C 1.798 176.497 174.700 -0.001 0.000 1.039 131 T CA 1.265 63.365 62.100 0.001 0.000 1.142 131 T CB -0.358 68.511 68.868 0.001 0.000 0.866 131 T HN 0.123 nan 8.240 nan 0.000 0.444 132 L N 0.987 122.210 121.223 -0.001 0.000 1.994 132 L HA 0.037 4.377 4.340 0.000 0.000 0.208 132 L C 2.590 179.457 176.870 -0.006 0.000 1.071 132 L CA 1.737 56.575 54.840 -0.003 0.000 0.745 132 L CB -0.397 41.661 42.059 -0.002 0.000 0.892 132 L HN 0.021 nan 8.230 nan 0.000 0.431 133 R N -0.664 119.833 120.500 -0.004 0.000 2.091 133 R HA -0.147 4.193 4.340 0.000 0.000 0.238 133 R C 2.127 178.422 176.300 -0.008 0.000 1.136 133 R CA 1.386 57.481 56.100 -0.007 0.000 0.959 133 R CB -0.753 29.546 30.300 -0.002 0.000 0.856 133 R HN 0.618 nan 8.270 nan 0.000 0.437 134 G N 0.814 109.612 108.800 -0.005 0.000 2.433 134 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 134 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 134 G C 1.205 176.101 174.900 -0.006 0.000 1.186 134 G CA 0.321 45.418 45.100 -0.005 0.000 0.779 134 G HN 0.126 nan 8.290 nan 0.000 0.543 135 L N -0.051 121.168 121.223 -0.006 0.000 2.017 135 L HA 0.035 4.375 4.340 0.000 0.000 0.208 135 L C 2.673 179.538 176.870 -0.009 0.000 1.073 135 L CA 1.049 55.885 54.840 -0.006 0.000 0.745 135 L CB -1.047 41.009 42.059 -0.005 0.000 0.894 135 L HN 0.209 nan 8.230 nan 0.000 0.432 136 L N -0.600 120.616 121.223 -0.012 0.000 2.217 136 L HA -0.006 4.334 4.340 0.000 0.000 0.211 136 L C 2.414 179.272 176.870 -0.020 0.000 1.107 136 L CA 1.618 56.448 54.840 -0.017 0.000 0.783 136 L CB -0.837 41.209 42.059 -0.023 0.000 0.919 136 L HN 0.200 nan 8.230 nan 0.000 0.442 137 A N -0.606 122.204 122.820 -0.017 0.000 2.019 137 A HA -0.168 4.152 4.320 0.000 0.000 0.219 137 A C 2.269 179.845 177.584 -0.014 0.000 1.164 137 A CA 1.310 53.337 52.037 -0.017 0.000 0.644 137 A CB -0.489 18.503 19.000 -0.014 0.000 0.805 137 A HN 0.475 nan 8.150 nan 0.000 0.449 138 R N -0.726 119.767 120.500 -0.011 0.000 2.313 138 R HA 0.260 4.600 4.340 0.000 0.000 0.199 138 R C 0.520 176.814 176.300 -0.009 0.000 0.958 138 R CA 0.269 56.364 56.100 -0.009 0.000 1.047 138 R CB -0.063 30.233 30.300 -0.007 0.000 0.955 138 R HN 0.469 nan 8.270 nan 0.000 0.481 139 L N -0.008 121.207 121.223 -0.012 0.000 2.858 139 L HA 0.280 4.620 4.340 0.000 0.000 0.251 139 L C 0.667 177.528 176.870 -0.015 0.000 1.149 139 L CA -0.342 54.491 54.840 -0.011 0.000 0.955 139 L CB 0.201 42.253 42.059 -0.011 0.000 1.289 139 L HN 0.063 nan 8.230 nan 0.000 0.542 140 I N 0.000 120.559 120.570 -0.018 0.000 2.984 140 I HA 0.000 4.170 4.170 0.000 0.000 0.288 140 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 140 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494