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 2bkc_1_K DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.128 176.094 0.056 0.000 1.182 7 V CA 0.000 62.335 62.300 0.059 0.000 1.235 7 V CB 0.000 31.876 31.823 0.088 0.000 1.184 8 D N 1.761 122.199 120.400 0.063 0.000 2.487 8 D HA 0.496 5.139 4.640 0.005 0.000 0.262 8 D C 1.024 177.372 176.300 0.080 0.000 1.130 8 D CA 0.396 54.425 54.000 0.048 0.000 1.038 8 D CB 1.290 42.108 40.800 0.030 0.000 1.142 8 D HN 0.524 nan 8.370 nan 0.000 0.575 9 T N -0.344 114.240 114.554 0.050 0.000 2.699 9 T HA -0.162 4.191 4.350 0.005 0.000 0.268 9 T C 1.598 176.368 174.700 0.116 0.000 1.036 9 T CA 1.664 63.808 62.100 0.073 0.000 1.147 9 T CB -0.203 68.680 68.868 0.024 0.000 0.862 9 T HN 0.388 nan 8.240 nan 0.000 0.446 10 K N 0.716 121.156 120.400 0.067 0.000 2.002 10 K HA -0.101 4.222 4.320 0.005 0.000 0.209 10 K C 2.432 179.061 176.600 0.048 0.000 1.048 10 K CA 1.481 57.792 56.287 0.039 0.000 0.930 10 K CB -0.126 32.377 32.500 0.005 0.000 0.714 10 K HN 0.422 nan 8.250 nan 0.000 0.438 11 E N -0.209 120.037 120.200 0.076 0.000 2.204 11 E HA -0.177 4.176 4.350 0.005 0.000 0.194 11 E C 1.685 178.385 176.600 0.167 0.000 0.989 11 E CA 0.769 57.228 56.400 0.098 0.000 0.824 11 E CB -0.075 29.690 29.700 0.109 0.000 0.756 11 E HN 0.235 nan 8.360 nan 0.000 0.477 12 F N 0.875 120.865 119.950 0.067 0.000 2.098 12 F HA -0.158 4.372 4.527 0.004 0.000 0.294 12 F C 1.842 177.725 175.800 0.138 0.000 1.107 12 F CA 0.843 58.900 58.000 0.095 0.000 1.234 12 F CB -0.130 38.898 39.000 0.046 0.000 1.002 12 F HN -0.048 nan 8.300 nan 0.000 0.472 13 L N 1.120 122.394 121.223 0.086 0.000 2.042 13 L HA -0.262 4.081 4.340 0.005 0.000 0.210 13 L C 2.220 179.065 176.870 -0.043 0.000 1.076 13 L CA 1.663 56.503 54.840 0.001 0.000 0.749 13 L CB -1.582 40.525 42.059 0.079 0.000 0.893 13 L HN 0.216 nan 8.230 nan 0.000 0.432 14 N N -1.629 117.056 118.700 -0.025 0.000 2.244 14 N HA -0.212 4.530 4.740 0.005 0.000 0.183 14 N C 1.989 177.607 175.510 0.180 0.000 1.016 14 N CA 0.858 53.876 53.050 -0.054 0.000 0.866 14 N CB -0.193 38.075 38.487 -0.365 0.000 0.980 14 N HN 0.475 nan 8.380 nan 0.000 0.430 15 H N 0.293 119.404 119.070 0.069 0.000 2.387 15 H HA -0.031 4.528 4.556 0.005 0.000 0.299 15 H C 0.981 176.291 175.328 -0.029 0.000 1.090 15 H CA 1.213 57.304 56.048 0.071 0.000 1.332 15 H CB 0.541 30.284 29.762 -0.032 0.000 1.386 15 H HN 0.214 nan 8.280 nan 0.000 0.516 16 Q N 0.220 119.942 119.800 -0.130 0.000 2.245 16 Q HA -0.024 4.319 4.340 0.005 0.000 0.201 16 Q C 2.724 178.699 176.000 -0.042 0.000 0.955 16 Q CA 0.452 56.200 55.803 -0.091 0.000 0.870 16 Q CB -0.347 28.341 28.738 -0.083 0.000 0.945 16 Q HN 0.329 nan 8.270 nan 0.000 0.461 17 V N 1.411 121.321 119.914 -0.007 0.000 2.392 17 V HA -0.275 3.848 4.120 0.005 0.000 0.249 17 V C 2.316 178.339 176.094 -0.118 0.000 1.059 17 V CA 1.854 64.147 62.300 -0.011 0.000 1.051 17 V CB -1.039 30.846 31.823 0.104 0.000 0.658 17 V HN 0.319 nan 8.190 nan 0.000 0.455 18 A N 0.302 123.128 122.820 0.010 0.000 1.855 18 A HA -0.207 4.116 4.320 0.005 0.000 0.215 18 A C 2.080 179.542 177.584 -0.202 0.000 1.191 18 A CA 1.938 53.953 52.037 -0.038 0.000 0.613 18 A CB -0.720 18.282 19.000 0.002 0.000 0.829 18 A HN 0.556 nan 8.150 nan 0.000 0.442 19 N N 0.084 118.652 118.700 -0.221 0.000 2.094 19 N HA -0.128 4.615 4.740 0.005 0.000 0.191 19 N C 1.438 176.886 175.510 -0.104 0.000 1.023 19 N CA 1.200 54.148 53.050 -0.169 0.000 0.857 19 N CB -0.401 37.997 38.487 -0.148 0.000 1.013 19 N HN 0.280 nan 8.380 nan 0.000 0.426 20 L N 1.364 122.530 121.223 -0.095 0.000 2.156 20 L HA 0.028 4.371 4.340 0.005 0.000 0.208 20 L C 1.751 178.532 176.870 -0.148 0.000 1.095 20 L CA 1.162 55.984 54.840 -0.029 0.000 0.770 20 L CB -1.247 40.812 42.059 -0.001 0.000 0.914 20 L HN 0.245 nan 8.230 nan 0.000 0.439 21 N N -0.451 118.052 118.700 -0.327 0.000 2.244 21 N HA -0.114 4.629 4.740 0.005 0.000 0.183 21 N C 1.855 177.239 175.510 -0.210 0.000 1.016 21 N CA 1.022 53.826 53.050 -0.411 0.000 0.866 21 N CB 0.299 38.204 38.487 -0.970 0.000 0.980 21 N HN 0.160 nan 8.380 nan 0.000 0.430 22 V N 1.015 120.846 119.914 -0.139 0.000 2.453 22 V HA -0.164 3.959 4.120 0.005 0.000 0.247 22 V C 1.994 178.090 176.094 0.002 0.000 1.048 22 V CA 1.059 63.333 62.300 -0.043 0.000 1.049 22 V CB -0.586 31.220 31.823 -0.028 0.000 0.672 22 V HN 0.170 nan 8.190 nan 0.000 0.457 23 F N 1.262 121.088 119.950 -0.206 0.000 2.163 23 F HA -0.115 4.415 4.527 0.006 0.000 0.297 23 F C 2.451 178.099 175.800 -0.254 0.000 1.094 23 F CA 2.047 59.897 58.000 -0.250 0.000 1.290 23 F CB -0.903 37.902 39.000 -0.324 0.000 1.017 23 F HN 0.077 nan 8.300 nan 0.000 0.483 24 T N 0.118 114.446 114.554 -0.377 0.000 2.720 24 T HA -0.138 4.215 4.350 0.005 0.000 0.268 24 T C 2.225 176.761 174.700 -0.274 0.000 1.037 24 T CA 1.738 63.558 62.100 -0.467 0.000 1.144 24 T CB -0.486 68.103 68.868 -0.464 0.000 0.864 24 T HN 0.097 nan 8.240 nan 0.000 0.444 25 V N 1.295 121.116 119.914 -0.155 0.000 2.515 25 V HA -0.086 4.037 4.120 0.005 0.000 0.250 25 V C 2.412 178.436 176.094 -0.118 0.000 1.058 25 V CA 1.501 63.751 62.300 -0.085 0.000 1.064 25 V CB -0.458 31.369 31.823 0.008 0.000 0.675 25 V HN 0.446 nan 8.190 nan 0.000 0.461 26 K N 0.086 120.423 120.400 -0.105 0.000 2.148 26 K HA -0.114 4.209 4.320 0.005 0.000 0.204 26 K C 2.027 178.522 176.600 -0.175 0.000 1.050 26 K CA 1.367 57.606 56.287 -0.080 0.000 0.942 26 K CB -0.152 32.358 32.500 0.016 0.000 0.724 26 K HN 0.438 nan 8.250 nan 0.000 0.446 27 I N 0.422 120.802 120.570 -0.318 0.000 2.252 27 I HA -0.255 3.918 4.170 0.005 0.000 0.245 27 I C 2.143 178.070 176.117 -0.317 0.000 1.102 27 I CA 0.888 61.976 61.300 -0.353 0.000 1.385 27 I CB -0.358 37.357 38.000 -0.476 0.000 1.064 27 I HN 0.239 nan 8.210 nan 0.000 0.414 28 H N 0.526 119.282 119.070 -0.522 0.000 2.352 28 H HA -0.225 4.333 4.556 0.003 0.000 0.299 28 H C 2.132 176.839 175.328 -1.035 0.000 1.097 28 H CA 1.562 56.974 56.048 -1.060 0.000 1.311 28 H CB -0.406 28.542 29.762 -1.357 0.000 1.377 28 H HN 0.402 nan 8.280 nan 0.000 0.504 29 Q N 0.213 119.797 119.800 -0.360 0.000 2.096 29 Q HA -0.130 4.213 4.340 0.005 0.000 0.204 29 Q C 2.304 178.317 176.000 0.021 0.000 0.982 29 Q CA 1.637 57.435 55.803 -0.009 0.000 0.850 29 Q CB -0.097 28.694 28.738 0.088 0.000 0.901 29 Q HN 0.437 nan 8.270 nan 0.000 0.422 30 I N -0.452 120.074 120.570 -0.072 0.000 2.202 30 I HA -0.279 3.894 4.170 0.005 0.000 0.242 30 I C 2.371 178.444 176.117 -0.073 0.000 1.091 30 I CA 1.481 62.747 61.300 -0.056 0.000 1.368 30 I CB -0.421 37.519 38.000 -0.100 0.000 1.058 30 I HN 0.353 nan 8.210 nan 0.000 0.410 31 H N 0.260 119.188 119.070 -0.236 0.000 2.319 31 H HA -0.248 4.310 4.556 0.005 0.000 0.297 31 H C 1.910 177.186 175.328 -0.087 0.000 1.097 31 H CA 2.300 58.207 56.048 -0.235 0.000 1.285 31 H CB -0.039 29.542 29.762 -0.301 0.000 1.368 31 H HN 0.272 nan 8.280 nan 0.000 0.495 32 W N -0.495 120.728 121.300 -0.128 0.000 2.388 32 W HA -0.079 4.582 4.660 0.003 0.000 0.294 32 W C 1.398 177.648 176.519 -0.449 0.000 1.212 32 W CA 0.858 58.008 57.345 -0.325 0.000 1.271 32 W CB -0.998 28.197 29.460 -0.443 0.000 1.126 32 W HN 0.345 nan 8.180 nan 0.000 0.535 33 Y N -0.298 119.968 120.300 -0.057 0.000 2.458 33 Y HA 0.148 4.702 4.550 0.006 0.000 0.256 33 Y C 1.382 177.196 175.900 -0.144 0.000 1.159 33 Y CA -0.429 57.510 58.100 -0.269 0.000 1.261 33 Y CB -0.420 37.485 38.460 -0.926 0.000 1.119 33 Y HN -0.271 nan 8.280 nan 0.000 0.524 34 M N 0.793 120.417 119.600 0.040 0.000 2.249 34 M HA 0.328 4.810 4.480 0.005 0.000 0.340 34 M C -0.501 175.912 176.300 0.189 0.000 1.166 34 M CA 0.744 56.086 55.300 0.069 0.000 1.115 34 M CB 0.759 33.331 32.600 -0.047 0.000 1.606 34 M HN 0.004 nan 8.290 nan 0.000 0.448 35 R N 2.022 122.618 120.500 0.159 0.000 2.867 35 R HA 0.932 5.275 4.340 0.005 0.000 0.268 35 R C -0.292 176.093 176.300 0.142 0.000 1.014 35 R CA -0.490 55.694 56.100 0.140 0.000 0.946 35 R CB 2.155 32.504 30.300 0.081 0.000 1.208 35 R HN 1.115 nan 8.270 nan 0.000 0.477 36 G N -0.198 108.683 108.800 0.134 0.000 2.384 36 G HA2 -0.167 3.796 3.960 0.005 0.000 0.668 36 G HA3 -0.167 3.796 3.960 0.005 0.000 0.668 36 G C 0.065 175.127 174.900 0.271 0.000 1.280 36 G CA -0.623 44.581 45.100 0.173 0.000 0.992 36 G HN 0.835 nan 8.290 nan 0.000 0.512 37 H N 0.023 119.159 119.070 0.110 0.000 2.489 37 H HA -0.039 4.520 4.556 0.005 0.000 0.293 37 H C 2.073 177.504 175.328 0.171 0.000 1.066 37 H CA 1.367 57.493 56.048 0.131 0.000 1.305 37 H CB 0.275 30.104 29.762 0.111 0.000 1.386 37 H HN 0.359 nan 8.280 nan 0.000 0.551 38 N N 0.296 119.174 118.700 0.296 0.000 2.268 38 N HA -0.008 4.735 4.740 0.005 0.000 0.204 38 N C 0.947 176.521 175.510 0.107 0.000 1.124 38 N CA -0.247 52.938 53.050 0.225 0.000 0.838 38 N CB 0.014 38.658 38.487 0.262 0.000 0.994 38 N HN 0.201 nan 8.380 nan 0.000 0.489 39 F N 0.601 120.514 119.950 -0.062 0.000 2.085 39 F HA -0.309 4.220 4.527 0.004 0.000 0.299 39 F C 1.232 176.855 175.800 -0.294 0.000 1.096 39 F CA 1.814 59.652 58.000 -0.270 0.000 1.227 39 F CB -0.156 38.540 39.000 -0.507 0.000 0.983 39 F HN 0.054 nan 8.300 nan 0.000 0.482 40 F N -0.372 119.642 119.950 0.106 0.000 2.149 40 F HA -0.104 4.426 4.527 0.005 0.000 0.294 40 F C 2.849 178.626 175.800 -0.040 0.000 1.095 40 F CA 1.535 59.553 58.000 0.031 0.000 1.276 40 F CB -1.176 37.906 39.000 0.136 0.000 1.023 40 F HN 0.061 nan 8.300 nan 0.000 0.480 41 T N -1.058 113.605 114.554 0.181 0.000 2.812 41 T HA -0.103 4.250 4.350 0.005 0.000 0.264 41 T C 1.915 176.632 174.700 0.028 0.000 1.042 41 T CA 0.973 63.137 62.100 0.107 0.000 1.140 41 T CB -0.526 68.412 68.868 0.117 0.000 0.870 41 T HN 0.019 nan 8.240 nan 0.000 0.445 42 L N 1.927 123.136 121.223 -0.024 0.000 2.109 42 L HA 0.319 4.662 4.340 0.005 0.000 0.207 42 L C 3.002 179.816 176.870 -0.094 0.000 1.086 42 L CA 1.612 56.408 54.840 -0.073 0.000 0.760 42 L CB -1.466 40.511 42.059 -0.137 0.000 0.910 42 L HN 0.509 nan 8.230 nan 0.000 0.437 43 G N -0.948 107.715 108.800 -0.229 0.000 2.505 43 G HA2 -0.323 3.640 3.960 0.005 0.000 0.220 43 G HA3 -0.323 3.640 3.960 0.005 0.000 0.220 43 G C 1.573 176.526 174.900 0.089 0.000 1.145 43 G CA 1.070 46.012 45.100 -0.263 0.000 0.761 43 G HN 0.453 nan 8.290 nan 0.000 0.571 44 E N -0.396 119.833 120.200 0.049 0.000 2.158 44 E HA 0.005 4.358 4.350 0.005 0.000 0.191 44 E C 2.526 179.158 176.600 0.053 0.000 0.982 44 E CA 0.528 56.971 56.400 0.072 0.000 0.823 44 E CB 0.040 29.783 29.700 0.072 0.000 0.766 44 E HN 0.105 nan 8.360 nan 0.000 0.468 45 K N 0.280 120.711 120.400 0.052 0.000 2.097 45 K HA -0.060 4.263 4.320 0.005 0.000 0.206 45 K C 1.820 178.456 176.600 0.061 0.000 1.049 45 K CA 1.077 57.412 56.287 0.080 0.000 0.933 45 K CB -0.050 32.530 32.500 0.133 0.000 0.717 45 K HN 0.078 nan 8.250 nan 0.000 0.442 46 M N 1.006 120.626 119.600 0.033 0.000 2.175 46 M HA -0.125 4.357 4.480 0.005 0.000 0.264 46 M C 1.183 177.436 176.300 -0.077 0.000 1.063 46 M CA 1.457 56.740 55.300 -0.029 0.000 1.119 46 M CB -0.910 31.713 32.600 0.039 0.000 1.377 46 M HN 0.073 nan 8.290 nan 0.000 0.415 47 D N 0.906 121.260 120.400 -0.077 0.000 2.104 47 D HA -0.167 4.476 4.640 0.005 0.000 0.194 47 D C 1.508 177.806 176.300 -0.004 0.000 0.994 47 D CA 1.346 55.294 54.000 -0.087 0.000 0.830 47 D CB -0.252 40.515 40.800 -0.055 0.000 0.959 47 D HN 0.311 nan 8.370 nan 0.000 0.452 48 D N -0.134 120.274 120.400 0.012 0.000 2.144 48 D HA -0.103 4.540 4.640 0.005 0.000 0.199 48 D C 2.095 178.398 176.300 0.006 0.000 0.984 48 D CA 0.287 54.300 54.000 0.023 0.000 0.834 48 D CB -0.165 40.667 40.800 0.054 0.000 0.955 48 D HN 0.120 nan 8.370 nan 0.000 0.465 49 L N -0.432 120.790 121.223 -0.001 0.000 2.095 49 L HA -0.064 4.279 4.340 0.005 0.000 0.204 49 L C 2.146 179.000 176.870 -0.027 0.000 1.080 49 L CA 1.157 55.996 54.840 -0.001 0.000 0.759 49 L CB -0.920 41.089 42.059 -0.085 0.000 0.914 49 L HN 0.052 nan 8.230 nan 0.000 0.439 50 Y N 0.120 120.286 120.300 -0.223 0.000 2.128 50 Y HA -0.336 4.216 4.550 0.003 0.000 0.284 50 Y C 2.724 178.498 175.900 -0.210 0.000 1.154 50 Y CA 2.189 60.105 58.100 -0.306 0.000 1.149 50 Y CB -0.137 38.084 38.460 -0.398 0.000 0.976 50 Y HN 0.351 nan 8.280 nan 0.000 0.505 51 S N -0.726 114.932 115.700 -0.069 0.000 2.414 51 S HA -0.170 4.303 4.470 0.005 0.000 0.227 51 S C 1.890 176.370 174.600 -0.199 0.000 1.022 51 S CA 0.957 59.079 58.200 -0.131 0.000 0.958 51 S CB -0.458 62.728 63.200 -0.025 0.000 0.797 51 S HN 0.702 nan 8.310 nan 0.000 0.493 52 E N 0.859 120.942 120.200 -0.196 0.000 2.028 52 E HA -0.119 4.234 4.350 0.005 0.000 0.191 52 E C 1.362 177.644 176.600 -0.530 0.000 0.988 52 E CA 1.113 57.320 56.400 -0.322 0.000 0.799 52 E CB -0.270 29.235 29.700 -0.325 0.000 0.755 52 E HN 0.587 nan 8.360 nan 0.000 0.447 53 F N 0.544 120.317 119.950 -0.295 0.000 2.407 53 F HA 0.098 4.629 4.527 0.006 0.000 0.299 53 F C 2.269 177.858 175.800 -0.351 0.000 1.097 53 F CA 0.914 58.729 58.000 -0.308 0.000 1.422 53 F CB -0.459 38.362 39.000 -0.297 0.000 1.067 53 F HN 0.164 nan 8.300 nan 0.000 0.539 54 G N -0.282 108.317 108.800 -0.334 0.000 2.418 54 G HA2 -0.199 3.764 3.960 0.005 0.000 0.217 54 G HA3 -0.199 3.764 3.960 0.005 0.000 0.217 54 G C 1.700 176.463 174.900 -0.229 0.000 1.158 54 G CA 0.625 45.518 45.100 -0.346 0.000 0.771 54 G HN 0.185 nan 8.290 nan 0.000 0.545 55 E N 0.408 120.471 120.200 -0.229 0.000 2.072 55 E HA -0.088 4.265 4.350 0.005 0.000 0.191 55 E C 2.645 179.131 176.600 -0.190 0.000 0.985 55 E CA 0.653 56.949 56.400 -0.173 0.000 0.801 55 E CB -0.279 29.325 29.700 -0.160 0.000 0.750 55 E HN 0.549 nan 8.360 nan 0.000 0.452 56 Q N -0.115 119.476 119.800 -0.349 0.000 2.096 56 Q HA -0.136 4.207 4.340 0.005 0.000 0.204 56 Q C 2.225 178.132 176.000 -0.156 0.000 0.982 56 Q CA 1.154 56.648 55.803 -0.513 0.000 0.850 56 Q CB -0.153 28.123 28.738 -0.770 0.000 0.901 56 Q HN 0.260 nan 8.270 nan 0.000 0.422 57 M N 0.735 120.268 119.600 -0.111 0.000 2.067 57 M HA -0.212 4.271 4.480 0.005 0.000 0.260 57 M C 1.346 177.633 176.300 -0.022 0.000 1.069 57 M CA 1.757 57.025 55.300 -0.053 0.000 1.117 57 M CB -0.341 32.194 32.600 -0.108 0.000 1.334 57 M HN 0.074 nan 8.290 nan 0.000 0.407 58 D N 0.403 120.780 120.400 -0.039 0.000 2.123 58 D HA -0.182 4.461 4.640 0.005 0.000 0.196 58 D C 1.793 178.110 176.300 0.029 0.000 0.992 58 D CA 1.528 55.524 54.000 -0.008 0.000 0.833 58 D CB -0.089 40.697 40.800 -0.022 0.000 0.954 58 D HN 0.524 nan 8.370 nan 0.000 0.455 59 E N -0.677 119.560 120.200 0.061 0.000 2.150 59 E HA -0.088 4.265 4.350 0.005 0.000 0.193 59 E C 2.233 178.911 176.600 0.130 0.000 0.985 59 E CA 0.387 56.862 56.400 0.124 0.000 0.814 59 E CB 0.277 30.134 29.700 0.262 0.000 0.752 59 E HN 0.126 nan 8.360 nan 0.000 0.466 60 V N 1.134 121.137 119.914 0.148 0.000 2.307 60 V HA -0.233 3.890 4.120 0.005 0.000 0.245 60 V C 2.277 178.406 176.094 0.059 0.000 1.045 60 V CA 1.799 64.171 62.300 0.119 0.000 1.024 60 V CB -0.574 31.327 31.823 0.129 0.000 0.651 60 V HN 0.310 nan 8.190 nan 0.000 0.449 61 A N -0.403 122.445 122.820 0.046 0.000 1.902 61 A HA -0.231 4.092 4.320 0.005 0.000 0.217 61 A C 2.170 179.769 177.584 0.026 0.000 1.181 61 A CA 1.853 53.910 52.037 0.033 0.000 0.623 61 A CB -0.434 18.589 19.000 0.039 0.000 0.818 61 A HN 0.619 nan 8.150 nan 0.000 0.443 62 E N -1.097 119.120 120.200 0.029 0.000 2.107 62 E HA -0.172 4.181 4.350 0.005 0.000 0.191 62 E C 2.269 178.879 176.600 0.015 0.000 0.982 62 E CA 0.982 57.395 56.400 0.022 0.000 0.809 62 E CB -0.087 29.627 29.700 0.023 0.000 0.756 62 E HN 0.432 nan 8.360 nan 0.000 0.459 63 R N 1.198 121.709 120.500 0.019 0.000 2.092 63 R HA -0.123 4.220 4.340 0.005 0.000 0.231 63 R C 2.143 178.445 176.300 0.005 0.000 1.119 63 R CA 0.841 56.945 56.100 0.008 0.000 0.970 63 R CB -0.562 29.739 30.300 0.003 0.000 0.864 63 R HN 0.182 nan 8.270 nan 0.000 0.440 64 L N -0.350 120.878 121.223 0.008 0.000 2.056 64 L HA -0.049 4.294 4.340 0.005 0.000 0.207 64 L C 1.639 178.504 176.870 -0.009 0.000 1.078 64 L CA 1.567 56.406 54.840 -0.003 0.000 0.749 64 L CB -0.621 41.430 42.059 -0.013 0.000 0.901 64 L HN 0.186 nan 8.230 nan 0.000 0.433 65 L N 0.343 121.564 121.223 -0.004 0.000 2.042 65 L HA -0.144 4.199 4.340 0.005 0.000 0.210 65 L C 2.634 179.501 176.870 -0.004 0.000 1.076 65 L CA 2.093 56.930 54.840 -0.004 0.000 0.749 65 L CB -1.957 40.103 42.059 0.003 0.000 0.893 65 L HN 0.465 nan 8.230 nan 0.000 0.432 66 A N -0.707 122.111 122.820 -0.002 0.000 2.167 66 A HA -0.005 4.318 4.320 0.005 0.000 0.214 66 A C 1.790 179.371 177.584 -0.006 0.000 1.151 66 A CA 0.788 52.823 52.037 -0.004 0.000 0.735 66 A CB -0.558 18.440 19.000 -0.003 0.000 0.802 66 A HN 0.558 nan 8.150 nan 0.000 0.467 67 I N -5.505 115.061 120.570 -0.007 0.000 3.914 67 I HA 0.541 4.714 4.170 0.005 0.000 0.333 67 I C 0.904 177.016 176.117 -0.008 0.000 1.449 67 I CA 0.371 61.666 61.300 -0.007 0.000 1.135 67 I CB 0.033 38.029 38.000 -0.006 0.000 1.073 67 I HN 0.225 nan 8.210 nan 0.000 0.401 68 G N 0.975 109.770 108.800 -0.009 0.000 2.130 68 G HA2 -0.157 3.806 3.960 0.005 0.000 0.216 68 G HA3 -0.157 3.806 3.960 0.005 0.000 0.216 68 G C 0.350 175.240 174.900 -0.016 0.000 0.999 68 G CA -0.261 44.832 45.100 -0.010 0.000 0.686 68 G HN 0.845 nan 8.290 nan 0.000 0.515 69 G N -0.941 107.846 108.800 -0.022 0.000 2.557 69 G HA2 0.652 4.614 3.960 0.005 0.000 0.302 69 G HA3 0.652 4.614 3.960 0.005 0.000 0.302 69 G C -0.235 174.637 174.900 -0.047 0.000 1.311 69 G CA 0.221 45.297 45.100 -0.039 0.000 1.030 69 G HN 0.860 nan 8.290 nan 0.000 0.509 70 S N 1.844 117.497 115.700 -0.080 0.000 2.745 70 S HA 0.457 4.930 4.470 0.005 0.000 0.283 70 S C -2.642 171.870 174.600 -0.147 0.000 1.170 70 S CA -0.645 57.506 58.200 -0.082 0.000 1.119 70 S CB 1.968 65.126 63.200 -0.070 0.000 1.035 70 S HN 0.511 nan 8.310 nan 0.000 0.483 71 P HA 0.220 nan 4.420 nan 0.000 0.271 71 P C -0.373 176.908 177.300 -0.031 0.000 1.216 71 P CA -0.353 62.690 63.100 -0.095 0.000 0.771 71 P CB 0.195 31.907 31.700 0.021 0.000 0.864 72 F N 1.295 121.305 119.950 0.100 0.000 2.642 72 F HA -0.008 4.521 4.527 0.004 0.000 0.371 72 F C 1.644 177.492 175.800 0.081 0.000 1.120 72 F CA 0.802 58.839 58.000 0.062 0.000 1.331 72 F CB 0.058 39.132 39.000 0.123 0.000 1.044 72 F HN 0.387 nan 8.300 nan 0.000 0.594 73 S N -0.562 115.155 115.700 0.029 0.000 3.022 73 S HA 0.247 4.719 4.470 0.005 0.000 0.247 73 S C -0.488 173.964 174.600 -0.247 0.000 0.845 73 S CA -0.073 58.111 58.200 -0.027 0.000 1.104 73 S CB -0.106 63.136 63.200 0.070 0.000 1.228 73 S HN 0.787 nan 8.310 nan 0.000 0.532 74 T N -1.457 112.693 114.554 -0.674 0.000 2.883 74 T HA 0.660 5.013 4.350 0.005 0.000 0.301 74 T C 0.594 174.799 174.700 -0.825 0.000 1.158 74 T CA -0.836 60.961 62.100 -0.506 0.000 1.007 74 T CB 0.834 69.535 68.868 -0.280 0.000 1.186 74 T HN -0.064 nan 8.240 nan 0.000 0.499 75 L N 1.191 122.234 121.223 -0.301 0.000 2.042 75 L HA 0.058 4.401 4.340 0.005 0.000 0.210 75 L C 2.767 179.554 176.870 -0.139 0.000 1.076 75 L CA 1.853 56.645 54.840 -0.080 0.000 0.749 75 L CB -0.805 41.282 42.059 0.046 0.000 0.893 75 L HN 0.878 nan 8.230 nan 0.000 0.432 76 K N -0.089 120.208 120.400 -0.172 0.000 2.057 76 K HA -0.209 4.114 4.320 0.005 0.000 0.207 76 K C 1.947 178.420 176.600 -0.211 0.000 1.049 76 K CA 1.684 57.887 56.287 -0.140 0.000 0.931 76 K CB -0.004 32.428 32.500 -0.114 0.000 0.714 76 K HN 0.406 nan 8.250 nan 0.000 0.440 77 E N -0.365 119.628 120.200 -0.344 0.000 2.072 77 E HA -0.134 4.219 4.350 0.005 0.000 0.191 77 E C 1.915 178.250 176.600 -0.442 0.000 0.985 77 E CA 1.322 57.453 56.400 -0.448 0.000 0.801 77 E CB -0.157 29.270 29.700 -0.455 0.000 0.750 77 E HN 0.350 nan 8.360 nan 0.000 0.452 78 F N 0.937 120.764 119.950 -0.205 0.000 2.102 78 F HA -0.191 4.339 4.527 0.005 0.000 0.298 78 F C 2.338 178.033 175.800 -0.175 0.000 1.105 78 F CA 0.373 58.267 58.000 -0.176 0.000 1.239 78 F CB -0.238 38.720 39.000 -0.071 0.000 0.991 78 F HN -0.022 nan 8.300 nan 0.000 0.474 79 L N 0.195 121.445 121.223 0.045 0.000 2.012 79 L HA -0.253 4.090 4.340 0.005 0.000 0.210 79 L C 2.391 179.228 176.870 -0.056 0.000 1.073 79 L CA 1.569 56.407 54.840 -0.004 0.000 0.748 79 L CB -0.517 41.539 42.059 -0.005 0.000 0.891 79 L HN 0.173 nan 8.230 nan 0.000 0.431 80 E N -0.273 119.861 120.200 -0.109 0.000 2.160 80 E HA -0.222 4.131 4.350 0.005 0.000 0.195 80 E C 1.526 178.050 176.600 -0.126 0.000 0.991 80 E CA 1.533 57.861 56.400 -0.120 0.000 0.810 80 E CB 0.058 29.662 29.700 -0.160 0.000 0.742 80 E HN 0.517 nan 8.360 nan 0.000 0.466 81 N N -0.749 117.836 118.700 -0.191 0.000 2.348 81 N HA 0.134 4.877 4.740 0.005 0.000 0.183 81 N C -0.321 175.135 175.510 -0.089 0.000 1.094 81 N CA 0.187 53.146 53.050 -0.152 0.000 0.885 81 N CB 0.694 38.961 38.487 -0.367 0.000 1.065 81 N HN 0.003 nan 8.380 nan 0.000 0.472 82 A N 0.278 123.024 122.820 -0.123 0.000 2.386 82 A HA 0.328 4.651 4.320 0.005 0.000 0.248 82 A C 1.054 178.618 177.584 -0.034 0.000 1.082 82 A CA -0.111 51.816 52.037 -0.184 0.000 0.789 82 A CB 0.269 19.199 19.000 -0.117 0.000 1.025 82 A HN 0.305 nan 8.150 nan 0.000 0.490 83 S N 0.188 115.893 115.700 0.008 0.000 2.511 83 S HA 0.150 4.623 4.470 0.005 0.000 0.214 83 S C 0.313 174.919 174.600 0.010 0.000 0.997 83 S CA 0.114 58.373 58.200 0.098 0.000 0.908 83 S CB -0.272 63.065 63.200 0.230 0.000 0.803 83 S HN 0.439 nan 8.310 nan 0.000 0.504 84 V N 2.948 122.835 119.914 -0.045 0.000 2.555 84 V HA 0.248 4.371 4.120 0.005 0.000 0.286 84 V C 0.261 176.325 176.094 -0.049 0.000 1.044 84 V CA -0.157 62.096 62.300 -0.078 0.000 1.026 84 V CB 0.816 32.567 31.823 -0.120 0.000 0.981 84 V HN 0.426 nan 8.190 nan 0.000 0.480 85 E N 3.613 123.786 120.200 -0.045 0.000 2.283 85 E HA 0.517 4.870 4.350 0.005 0.000 0.271 85 E C -0.376 176.214 176.600 -0.018 0.000 1.031 85 E CA -0.477 55.907 56.400 -0.026 0.000 0.868 85 E CB 1.232 30.918 29.700 -0.024 0.000 1.094 85 E HN 0.877 nan 8.360 nan 0.000 0.401 86 E N 0.338 120.535 120.200 -0.004 0.000 2.367 86 E HA 0.780 5.133 4.350 0.005 0.000 0.273 86 E C -1.617 174.989 176.600 0.009 0.000 0.903 86 E CA -1.281 55.124 56.400 0.009 0.000 0.764 86 E CB 1.906 31.620 29.700 0.022 0.000 1.252 86 E HN 0.389 nan 8.360 nan 0.000 0.446 87 A N 2.213 125.042 122.820 0.015 0.000 2.515 87 A HA 0.679 5.002 4.320 0.005 0.000 0.298 87 A C -2.652 174.944 177.584 0.020 0.000 1.059 87 A CA -1.483 50.557 52.037 0.006 0.000 0.698 87 A CB 1.080 20.070 19.000 -0.017 0.000 1.289 87 A HN 0.605 nan 8.150 nan 0.000 0.404 88 P HA 0.131 nan 4.420 nan 0.000 0.271 88 P C -1.146 176.148 177.300 -0.011 0.000 1.218 88 P CA 0.129 63.248 63.100 0.032 0.000 0.780 88 P CB 0.309 32.024 31.700 0.024 0.000 0.901 89 Y N 2.020 122.221 120.300 -0.164 0.000 2.539 89 Y HA 0.133 4.687 4.550 0.006 0.000 0.352 89 Y C 1.362 177.091 175.900 -0.285 0.000 1.004 89 Y CA 0.596 58.499 58.100 -0.330 0.000 1.278 89 Y CB 0.334 38.321 38.460 -0.788 0.000 1.136 89 Y HN 0.469 nan 8.280 nan 0.000 0.528 90 T N 2.255 116.533 114.554 -0.461 0.000 3.571 90 T HA 0.182 4.535 4.350 0.005 0.000 0.217 90 T C 0.246 174.704 174.700 -0.403 0.000 0.925 90 T CA -0.314 61.613 62.100 -0.287 0.000 1.376 90 T CB -0.203 68.556 68.868 -0.182 0.000 1.375 90 T HN 0.435 nan 8.240 nan 0.000 0.404 91 K N 2.978 123.140 120.400 -0.397 0.000 2.118 91 K HA 0.495 4.817 4.320 0.005 0.000 0.264 91 K C -2.902 173.433 176.600 -0.442 0.000 1.000 91 K CA -1.862 54.245 56.287 -0.301 0.000 0.929 91 K CB 0.074 32.468 32.500 -0.177 0.000 1.021 91 K HN 0.106 nan 8.250 nan 0.000 0.463 92 P HA 0.119 nan 4.420 nan 0.000 0.271 92 P C -1.074 176.200 177.300 -0.042 0.000 1.216 92 P CA -0.129 62.929 63.100 -0.071 0.000 0.776 92 P CB 0.494 32.213 31.700 0.033 0.000 0.881 93 K N 1.355 121.821 120.400 0.110 0.000 2.471 93 K HA 0.329 4.652 4.320 0.005 0.000 0.252 93 K C -0.126 176.558 176.600 0.139 0.000 0.938 93 K CA -0.593 55.757 56.287 0.104 0.000 0.796 93 K CB 1.928 34.506 32.500 0.131 0.000 1.161 93 K HN 0.316 nan 8.250 nan 0.000 0.425 94 T N 2.326 116.933 114.554 0.088 0.000 2.856 94 T HA -0.085 4.268 4.350 0.005 0.000 0.329 94 T C 1.527 176.289 174.700 0.104 0.000 1.094 94 T CA 0.220 62.372 62.100 0.085 0.000 1.112 94 T CB 0.235 69.138 68.868 0.059 0.000 1.009 94 T HN 0.529 nan 8.240 nan 0.000 0.550 95 M N 1.950 121.618 119.600 0.113 0.000 2.149 95 M HA -0.092 4.391 4.480 0.005 0.000 0.261 95 M C 1.533 177.928 176.300 0.159 0.000 1.064 95 M CA 1.740 57.119 55.300 0.132 0.000 1.102 95 M CB -0.593 32.113 32.600 0.177 0.000 1.369 95 M HN 0.526 nan 8.290 nan 0.000 0.408 96 D N -0.535 119.967 120.400 0.171 0.000 2.144 96 D HA -0.148 4.494 4.640 0.005 0.000 0.200 96 D C 2.044 178.410 176.300 0.110 0.000 0.978 96 D CA 1.194 55.300 54.000 0.178 0.000 0.833 96 D CB -0.282 40.594 40.800 0.126 0.000 0.961 96 D HN 0.561 nan 8.370 nan 0.000 0.470 97 Q N -0.018 119.829 119.800 0.080 0.000 2.079 97 Q HA -0.016 4.327 4.340 0.005 0.000 0.200 97 Q C 2.492 178.519 176.000 0.045 0.000 0.974 97 Q CA 0.583 56.418 55.803 0.053 0.000 0.840 97 Q CB -0.044 28.720 28.738 0.043 0.000 0.898 97 Q HN 0.296 nan 8.270 nan 0.000 0.430 98 L N 0.005 121.262 121.223 0.057 0.000 2.042 98 L HA -0.204 4.139 4.340 0.005 0.000 0.210 98 L C 2.406 179.261 176.870 -0.025 0.000 1.076 98 L CA 0.810 55.669 54.840 0.031 0.000 0.749 98 L CB -0.364 41.720 42.059 0.041 0.000 0.893 98 L HN 0.352 nan 8.230 nan 0.000 0.432 99 M N -0.909 118.684 119.600 -0.012 0.000 2.394 99 M HA -0.155 4.328 4.480 0.005 0.000 0.264 99 M C 2.006 178.288 176.300 -0.030 0.000 1.073 99 M CA 1.345 56.608 55.300 -0.061 0.000 1.111 99 M CB -0.837 31.776 32.600 0.023 0.000 1.401 99 M HN 0.210 nan 8.290 nan 0.000 0.448 100 E N 0.380 120.589 120.200 0.015 0.000 2.072 100 E HA -0.174 4.179 4.350 0.005 0.000 0.190 100 E C 1.752 178.337 176.600 -0.024 0.000 0.982 100 E CA 0.948 57.355 56.400 0.012 0.000 0.803 100 E CB 0.075 29.793 29.700 0.029 0.000 0.755 100 E HN 0.314 nan 8.360 nan 0.000 0.453 101 D N 0.335 120.717 120.400 -0.030 0.000 2.149 101 D HA -0.182 4.461 4.640 0.005 0.000 0.198 101 D C 1.905 178.156 176.300 -0.082 0.000 0.990 101 D CA 0.695 54.668 54.000 -0.044 0.000 0.839 101 D CB -0.012 40.776 40.800 -0.021 0.000 0.948 101 D HN 0.205 nan 8.370 nan 0.000 0.460 102 L N 0.278 121.434 121.223 -0.112 0.000 2.056 102 L HA -0.119 4.224 4.340 0.005 0.000 0.207 102 L C 2.473 179.229 176.870 -0.190 0.000 1.078 102 L CA 0.894 55.633 54.840 -0.169 0.000 0.749 102 L CB -0.423 41.440 42.059 -0.325 0.000 0.901 102 L HN -0.042 nan 8.230 nan 0.000 0.433 103 V N 0.143 119.973 119.914 -0.139 0.000 2.358 103 V HA -0.166 3.957 4.120 0.005 0.000 0.246 103 V C 2.704 178.748 176.094 -0.083 0.000 1.047 103 V CA 1.661 63.918 62.300 -0.070 0.000 1.035 103 V CB -0.978 30.857 31.823 0.019 0.000 0.658 103 V HN 0.623 nan 8.190 nan 0.000 0.452 104 G N -0.792 107.957 108.800 -0.085 0.000 2.432 104 G HA2 -0.218 3.745 3.960 0.005 0.000 0.219 104 G HA3 -0.218 3.745 3.960 0.005 0.000 0.219 104 G C 1.660 176.465 174.900 -0.159 0.000 1.135 104 G CA 1.539 46.584 45.100 -0.091 0.000 0.767 104 G HN 0.484 nan 8.290 nan 0.000 0.550 105 T N 0.917 115.329 114.554 -0.238 0.000 2.937 105 T HA 0.106 4.459 4.350 0.005 0.000 0.260 105 T C 2.404 176.773 174.700 -0.552 0.000 1.051 105 T CA 0.295 62.154 62.100 -0.402 0.000 1.141 105 T CB -0.062 68.513 68.868 -0.488 0.000 0.879 105 T HN 0.137 nan 8.240 nan 0.000 0.459 106 L N 0.755 121.698 121.223 -0.467 0.000 2.093 106 L HA -0.065 4.278 4.340 0.005 0.000 0.208 106 L C 2.652 179.385 176.870 -0.228 0.000 1.085 106 L CA 1.348 55.957 54.840 -0.384 0.000 0.755 106 L CB -0.443 41.519 42.059 -0.162 0.000 0.904 106 L HN 0.303 nan 8.230 nan 0.000 0.435 107 E N 0.034 120.142 120.200 -0.153 0.000 2.106 107 E HA -0.239 4.114 4.350 0.005 0.000 0.192 107 E C 2.255 178.795 176.600 -0.101 0.000 0.984 107 E CA 0.916 57.267 56.400 -0.082 0.000 0.806 107 E CB -0.068 29.605 29.700 -0.045 0.000 0.750 107 E HN 0.409 nan 8.360 nan 0.000 0.458 108 L N 0.842 121.976 121.223 -0.148 0.000 2.017 108 L HA -0.207 4.136 4.340 0.005 0.000 0.208 108 L C 2.182 178.962 176.870 -0.150 0.000 1.073 108 L CA 1.132 55.895 54.840 -0.128 0.000 0.745 108 L CB -0.064 41.904 42.059 -0.153 0.000 0.894 108 L HN 0.172 nan 8.230 nan 0.000 0.432 109 L N -0.579 120.470 121.223 -0.291 0.000 2.017 109 L HA -0.232 4.111 4.340 0.005 0.000 0.208 109 L C 2.828 179.450 176.870 -0.414 0.000 1.073 109 L CA 1.401 55.977 54.840 -0.441 0.000 0.745 109 L CB -0.702 40.959 42.059 -0.664 0.000 0.894 109 L HN 0.329 nan 8.230 nan 0.000 0.432 110 R N 0.497 120.854 120.500 -0.239 0.000 2.094 110 R HA -0.219 4.124 4.340 0.005 0.000 0.239 110 R C 1.837 178.165 176.300 0.047 0.000 1.137 110 R CA 2.332 58.401 56.100 -0.051 0.000 0.943 110 R CB -0.299 30.005 30.300 0.005 0.000 0.850 110 R HN 0.362 nan 8.270 nan 0.000 0.433 111 D N 0.249 120.663 120.400 0.024 0.000 2.117 111 D HA -0.137 4.506 4.640 0.005 0.000 0.198 111 D C 1.861 178.233 176.300 0.120 0.000 0.982 111 D CA 1.262 55.298 54.000 0.060 0.000 0.828 111 D CB -0.246 40.573 40.800 0.032 0.000 0.967 111 D HN 0.468 nan 8.370 nan 0.000 0.464 112 E N -0.176 120.117 120.200 0.155 0.000 2.077 112 E HA -0.166 4.187 4.350 0.005 0.000 0.193 112 E C 2.022 178.948 176.600 0.545 0.000 0.989 112 E CA 0.626 57.214 56.400 0.315 0.000 0.800 112 E CB -0.144 29.741 29.700 0.309 0.000 0.746 112 E HN 0.327 nan 8.360 nan 0.000 0.452 113 Y N 1.164 121.649 120.300 0.308 0.000 2.333 113 Y HA -0.156 4.396 4.550 0.004 0.000 0.290 113 Y C 2.345 178.308 175.900 0.103 0.000 1.144 113 Y CA 0.939 59.225 58.100 0.312 0.000 1.228 113 Y CB -0.448 38.176 38.460 0.273 0.000 0.985 113 Y HN -0.050 nan 8.280 nan 0.000 0.542 114 K N 0.567 121.103 120.400 0.228 0.000 2.103 114 K HA -0.138 4.184 4.320 0.005 0.000 0.204 114 K C 1.867 178.470 176.600 0.005 0.000 1.052 114 K CA 1.268 57.611 56.287 0.092 0.000 0.945 114 K CB -0.134 32.414 32.500 0.081 0.000 0.722 114 K HN 0.315 nan 8.250 nan 0.000 0.443 115 Q N -0.806 118.999 119.800 0.009 0.000 2.124 115 Q HA -0.068 4.275 4.340 0.005 0.000 0.202 115 Q C 2.074 177.891 176.000 -0.306 0.000 0.977 115 Q CA 1.470 57.223 55.803 -0.082 0.000 0.850 115 Q CB -0.222 28.515 28.738 -0.003 0.000 0.901 115 Q HN 0.532 nan 8.270 nan 0.000 0.429 116 G N 0.576 109.019 108.800 -0.596 0.000 2.421 116 G HA2 -0.170 3.793 3.960 0.005 0.000 0.217 116 G HA3 -0.170 3.793 3.960 0.005 0.000 0.217 116 G C 1.379 175.973 174.900 -0.510 0.000 1.143 116 G CA 0.265 44.658 45.100 -1.178 0.000 0.784 116 G HN 0.191 nan 8.290 nan 0.000 0.541 117 I N 0.300 120.714 120.570 -0.260 0.000 2.226 117 I HA -0.131 4.042 4.170 0.005 0.000 0.245 117 I C 2.796 178.832 176.117 -0.134 0.000 1.100 117 I CA 1.075 62.286 61.300 -0.148 0.000 1.374 117 I CB 0.004 37.969 38.000 -0.059 0.000 1.057 117 I HN 0.100 nan 8.210 nan 0.000 0.413 118 E N 0.349 120.472 120.200 -0.128 0.000 2.072 118 E HA -0.208 4.144 4.350 0.005 0.000 0.190 118 E C 2.163 178.695 176.600 -0.112 0.000 0.982 118 E CA 1.162 57.504 56.400 -0.097 0.000 0.803 118 E CB -0.243 29.413 29.700 -0.073 0.000 0.755 118 E HN 0.374 nan 8.360 nan 0.000 0.453 119 L N 0.432 121.559 121.223 -0.161 0.000 2.141 119 L HA -0.079 4.263 4.340 0.005 0.000 0.209 119 L C 2.271 179.067 176.870 -0.123 0.000 1.094 119 L CA 1.903 56.658 54.840 -0.142 0.000 0.763 119 L CB -0.566 41.377 42.059 -0.193 0.000 0.908 119 L HN -0.019 nan 8.230 nan 0.000 0.437 120 T N -1.757 112.706 114.554 -0.153 0.000 3.054 120 T HA -0.079 4.273 4.350 0.005 0.000 0.259 120 T C 1.446 176.094 174.700 -0.086 0.000 1.092 120 T CA 0.996 63.024 62.100 -0.119 0.000 1.121 120 T CB -0.211 68.566 68.868 -0.152 0.000 0.912 120 T HN 0.556 nan 8.240 nan 0.000 0.489 121 D N 0.908 121.257 120.400 -0.084 0.000 2.123 121 D HA -0.024 4.619 4.640 0.005 0.000 0.200 121 D C 2.173 178.443 176.300 -0.050 0.000 0.976 121 D CA 0.993 54.956 54.000 -0.062 0.000 0.831 121 D CB 0.083 40.848 40.800 -0.057 0.000 0.974 121 D HN 0.208 nan 8.370 nan 0.000 0.469 122 K N 0.403 120.771 120.400 -0.052 0.000 2.147 122 K HA -0.105 4.218 4.320 0.005 0.000 0.205 122 K C 1.744 178.322 176.600 -0.036 0.000 1.049 122 K CA 0.868 57.131 56.287 -0.041 0.000 0.936 122 K CB -0.153 32.322 32.500 -0.040 0.000 0.722 122 K HN 0.423 nan 8.250 nan 0.000 0.446 123 E N -0.177 119.998 120.200 -0.041 0.000 2.502 123 E HA 0.023 4.376 4.350 0.005 0.000 0.194 123 E C 0.629 177.211 176.600 -0.030 0.000 1.062 123 E CA 0.201 56.581 56.400 -0.032 0.000 0.867 123 E CB 0.135 29.816 29.700 -0.032 0.000 0.888 123 E HN 0.462 nan 8.360 nan 0.000 0.510 124 G N 2.767 111.548 108.800 -0.033 0.000 2.160 124 G HA2 -0.267 3.696 3.960 0.005 0.000 0.251 124 G HA3 -0.267 3.696 3.960 0.005 0.000 0.251 124 G C -0.089 174.792 174.900 -0.032 0.000 1.008 124 G CA 0.445 45.526 45.100 -0.030 0.000 0.724 124 G HN 0.281 nan 8.290 nan 0.000 0.514 125 D N 0.603 120.980 120.400 -0.038 0.000 2.494 125 D HA 0.330 4.972 4.640 0.005 0.000 0.217 125 D C 1.329 177.600 176.300 -0.049 0.000 1.153 125 D CA -0.475 53.502 54.000 -0.039 0.000 0.954 125 D CB 0.060 40.837 40.800 -0.038 0.000 1.034 125 D HN 0.269 nan 8.370 nan 0.000 0.518 126 D N 2.079 122.453 120.400 -0.044 0.000 2.144 126 D HA -0.124 4.519 4.640 0.005 0.000 0.200 126 D C 1.986 178.252 176.300 -0.058 0.000 0.978 126 D CA 0.746 54.718 54.000 -0.048 0.000 0.833 126 D CB 0.525 41.302 40.800 -0.038 0.000 0.961 126 D HN 0.276 nan 8.370 nan 0.000 0.470 127 V N 1.366 121.247 119.914 -0.054 0.000 2.261 127 V HA -0.219 3.904 4.120 0.005 0.000 0.246 127 V C 2.588 178.629 176.094 -0.088 0.000 1.047 127 V CA 1.905 64.168 62.300 -0.063 0.000 1.015 127 V CB -0.770 31.023 31.823 -0.049 0.000 0.642 127 V HN 0.206 nan 8.190 nan 0.000 0.446 128 T N -0.019 114.487 114.554 -0.080 0.000 2.833 128 T HA -0.185 4.168 4.350 0.005 0.000 0.269 128 T C 1.905 176.527 174.700 -0.130 0.000 1.054 128 T CA 1.510 63.552 62.100 -0.096 0.000 1.135 128 T CB -0.451 68.383 68.868 -0.057 0.000 0.869 128 T HN 0.520 nan 8.240 nan 0.000 0.466 129 N N 1.225 119.858 118.700 -0.111 0.000 2.058 129 N HA -0.175 4.568 4.740 0.005 0.000 0.191 129 N C 1.743 177.178 175.510 -0.126 0.000 1.037 129 N CA 1.869 54.851 53.050 -0.114 0.000 0.848 129 N CB -0.235 38.200 38.487 -0.087 0.000 1.021 129 N HN 0.371 nan 8.380 nan 0.000 0.422 130 D N 0.377 120.708 120.400 -0.116 0.000 2.117 130 D HA -0.150 4.493 4.640 0.005 0.000 0.197 130 D C 2.331 178.520 176.300 -0.186 0.000 0.987 130 D CA 1.039 54.969 54.000 -0.117 0.000 0.829 130 D CB -0.126 40.621 40.800 -0.088 0.000 0.961 130 D HN 0.279 nan 8.370 nan 0.000 0.460 131 M N -0.428 119.016 119.600 -0.260 0.000 2.149 131 M HA -0.166 4.317 4.480 0.005 0.000 0.261 131 M C 1.262 177.108 176.300 -0.757 0.000 1.064 131 M CA 1.151 56.157 55.300 -0.490 0.000 1.102 131 M CB 0.028 32.350 32.600 -0.463 0.000 1.369 131 M HN 0.133 nan 8.290 nan 0.000 0.408 132 L N 0.381 121.319 121.223 -0.475 0.000 2.131 132 L HA -0.040 4.303 4.340 0.005 0.000 0.206 132 L C 2.137 178.933 176.870 -0.123 0.000 1.087 132 L CA 1.479 56.094 54.840 -0.374 0.000 0.767 132 L CB -0.806 41.111 42.059 -0.236 0.000 0.917 132 L HN 0.340 nan 8.230 nan 0.000 0.441 133 I N -0.765 119.747 120.570 -0.097 0.000 2.179 133 I HA -0.326 3.847 4.170 0.005 0.000 0.242 133 I C 2.565 178.702 176.117 0.034 0.000 1.088 133 I CA 1.257 62.554 61.300 -0.005 0.000 1.357 133 I CB -0.463 37.521 38.000 -0.027 0.000 1.051 133 I HN 0.219 nan 8.210 nan 0.000 0.409 134 A N 0.793 123.592 122.820 -0.036 0.000 1.908 134 A HA -0.214 4.109 4.320 0.005 0.000 0.218 134 A C 2.265 180.001 177.584 0.253 0.000 1.181 134 A CA 1.549 53.618 52.037 0.053 0.000 0.627 134 A CB -1.121 17.877 19.000 -0.004 0.000 0.818 134 A HN 0.419 nan 8.150 nan 0.000 0.445 135 F N -0.360 119.655 119.950 0.109 0.000 2.146 135 F HA -0.165 4.365 4.527 0.005 0.000 0.298 135 F C 2.464 178.446 175.800 0.302 0.000 1.096 135 F CA 1.323 59.449 58.000 0.210 0.000 1.275 135 F CB -0.132 39.052 39.000 0.308 0.000 1.008 135 F HN 0.213 nan 8.300 nan 0.000 0.480 136 K N 1.123 121.825 120.400 0.503 0.000 2.063 136 K HA -0.193 4.130 4.320 0.005 0.000 0.208 136 K C 2.221 178.969 176.600 0.247 0.000 1.048 136 K CA 1.179 57.684 56.287 0.363 0.000 0.928 136 K CB -0.265 32.404 32.500 0.282 0.000 0.713 136 K HN 0.177 nan 8.250 nan 0.000 0.442 137 A N 0.465 123.405 122.820 0.200 0.000 1.908 137 A HA -0.213 4.110 4.320 0.005 0.000 0.218 137 A C 2.184 179.852 177.584 0.140 0.000 1.181 137 A CA 2.313 54.434 52.037 0.140 0.000 0.627 137 A CB -0.945 18.118 19.000 0.104 0.000 0.818 137 A HN 0.464 nan 8.150 nan 0.000 0.445 138 S N -0.577 115.226 115.700 0.172 0.000 2.355 138 S HA -0.098 4.375 4.470 0.005 0.000 0.222 138 S C 1.925 176.659 174.600 0.224 0.000 1.031 138 S CA 1.300 59.581 58.200 0.136 0.000 0.993 138 S CB -0.518 62.766 63.200 0.140 0.000 0.859 138 S HN 0.472 nan 8.310 nan 0.000 0.453 139 I N 1.645 122.419 120.570 0.339 0.000 2.208 139 I HA -0.195 3.978 4.170 0.005 0.000 0.245 139 I C 2.114 178.402 176.117 0.284 0.000 1.097 139 I CA 1.523 63.054 61.300 0.385 0.000 1.363 139 I CB -0.376 37.800 38.000 0.293 0.000 1.051 139 I HN 0.297 nan 8.210 nan 0.000 0.413 140 D N 0.571 121.099 120.400 0.213 0.000 2.117 140 D HA -0.188 4.455 4.640 0.005 0.000 0.198 140 D C 2.101 178.535 176.300 0.224 0.000 0.982 140 D CA 1.136 55.248 54.000 0.186 0.000 0.828 140 D CB -0.109 40.774 40.800 0.138 0.000 0.967 140 D HN 0.220 nan 8.370 nan 0.000 0.464 141 K N -0.161 120.349 120.400 0.184 0.000 2.026 141 K HA -0.155 4.167 4.320 0.005 0.000 0.208 141 K C 2.128 178.831 176.600 0.171 0.000 1.048 141 K CA 1.099 57.513 56.287 0.211 0.000 0.929 141 K CB 0.056 32.588 32.500 0.054 0.000 0.713 141 K HN 0.194 nan 8.250 nan 0.000 0.439 142 H N 0.185 119.403 119.070 0.246 0.000 2.353 142 H HA -0.095 4.463 4.556 0.004 0.000 0.300 142 H C 2.215 177.722 175.328 0.298 0.000 1.090 142 H CA 1.626 57.832 56.048 0.263 0.000 1.327 142 H CB -0.166 29.844 29.762 0.413 0.000 1.383 142 H HN 0.231 nan 8.280 nan 0.000 0.508 143 I N -0.059 120.741 120.570 0.382 0.000 2.226 143 I HA -0.288 3.885 4.170 0.005 0.000 0.245 143 I C 2.664 178.958 176.117 0.294 0.000 1.100 143 I CA 1.264 62.746 61.300 0.305 0.000 1.374 143 I CB -0.224 37.909 38.000 0.222 0.000 1.057 143 I HN 0.294 nan 8.210 nan 0.000 0.413 144 W N 1.831 123.199 121.300 0.115 0.000 2.378 144 W HA -0.209 4.454 4.660 0.004 0.000 0.313 144 W C 2.315 178.872 176.519 0.063 0.000 1.197 144 W CA 1.381 58.770 57.345 0.074 0.000 1.304 144 W CB -0.534 28.950 29.460 0.039 0.000 1.148 144 W HN -0.031 nan 8.180 nan 0.000 0.494 145 M N -0.573 118.693 119.600 -0.557 0.000 2.086 145 M HA -0.161 4.322 4.480 0.005 0.000 0.261 145 M C 2.162 178.196 176.300 -0.442 0.000 1.067 145 M CA 1.925 56.717 55.300 -0.846 0.000 1.116 145 M CB -1.161 30.941 32.600 -0.829 0.000 1.348 145 M HN -0.011 nan 8.290 nan 0.000 0.407 146 F N 0.409 120.327 119.950 -0.053 0.000 2.259 146 F HA -0.080 4.450 4.527 0.004 0.000 0.298 146 F C 2.554 178.411 175.800 0.096 0.000 1.088 146 F CA 0.805 58.818 58.000 0.022 0.000 1.358 146 F CB -0.281 38.721 39.000 0.005 0.000 1.040 146 F HN -0.020 nan 8.300 nan 0.000 0.505 147 K N 0.454 120.988 120.400 0.224 0.000 2.057 147 K HA -0.094 4.229 4.320 0.005 0.000 0.207 147 K C 2.283 178.969 176.600 0.143 0.000 1.049 147 K CA 1.219 57.617 56.287 0.184 0.000 0.931 147 K CB -0.668 31.940 32.500 0.180 0.000 0.714 147 K HN 0.249 nan 8.250 nan 0.000 0.440 148 A N 0.661 123.521 122.820 0.067 0.000 1.930 148 A HA -0.157 4.166 4.320 0.005 0.000 0.217 148 A C 2.043 179.654 177.584 0.045 0.000 1.175 148 A CA 1.033 53.088 52.037 0.030 0.000 0.627 148 A CB -0.693 18.253 19.000 -0.090 0.000 0.815 148 A HN 0.326 nan 8.150 nan 0.000 0.443 149 F N 0.825 120.734 119.950 -0.067 0.000 2.091 149 F HA -0.190 4.340 4.527 0.005 0.000 0.299 149 F C 1.650 177.466 175.800 0.027 0.000 1.103 149 F CA 1.946 59.935 58.000 -0.018 0.000 1.228 149 F CB -0.221 38.791 39.000 0.019 0.000 0.984 149 F HN 0.136 nan 8.300 nan 0.000 0.477 150 L N -0.015 121.314 121.223 0.176 0.000 2.622 150 L HA 0.131 4.474 4.340 0.005 0.000 0.233 150 L C 1.684 178.552 176.870 -0.003 0.000 1.156 150 L CA 0.691 55.578 54.840 0.078 0.000 0.866 150 L CB -1.098 41.067 42.059 0.176 0.000 0.980 150 L HN 0.510 nan 8.230 nan 0.000 0.448 151 G N 0.234 109.025 108.800 -0.015 0.000 2.132 151 G HA2 -0.244 3.719 3.960 0.005 0.000 0.234 151 G HA3 -0.244 3.719 3.960 0.005 0.000 0.234 151 G C 0.108 175.026 174.900 0.031 0.000 0.989 151 G CA -0.057 45.037 45.100 -0.010 0.000 0.676 151 G HN 0.402 nan 8.290 nan 0.000 0.522 152 K N -0.235 120.202 120.400 0.063 0.000 2.350 152 K HA 0.817 5.140 4.320 0.005 0.000 0.241 152 K C 0.448 177.113 176.600 0.108 0.000 0.994 152 K CA -0.357 55.976 56.287 0.077 0.000 0.839 152 K CB 1.944 34.492 32.500 0.079 0.000 1.244 152 K HN 0.523 nan 8.250 nan 0.000 0.443 153 A N 1.708 124.588 122.820 0.101 0.000 2.351 153 A HA 0.255 4.578 4.320 0.005 0.000 0.257 153 A C -1.781 175.888 177.584 0.142 0.000 1.087 153 A CA -1.169 50.941 52.037 0.123 0.000 0.798 153 A CB -0.227 18.823 19.000 0.084 0.000 1.033 153 A HN 0.483 nan 8.150 nan 0.000 0.488 154 P HA -0.154 nan 4.420 nan 0.000 0.214 154 P C 0.905 178.279 177.300 0.123 0.000 1.163 154 P CA 1.445 64.657 63.100 0.188 0.000 0.889 154 P CB 0.045 31.860 31.700 0.192 0.000 0.790 155 L N -3.440 117.837 121.223 0.089 0.000 2.616 155 L HA 0.230 4.573 4.340 0.005 0.000 0.229 155 L C 0.447 177.349 176.870 0.054 0.000 1.110 155 L CA 0.007 54.886 54.840 0.064 0.000 0.884 155 L CB -0.199 41.889 42.059 0.049 0.000 1.115 155 L HN -0.013 nan 8.230 nan 0.000 0.481 156 E N 0.000 120.235 120.200 0.059 0.000 2.725 156 E HA 0.000 4.353 4.350 0.005 0.000 0.291 156 E CA 0.000 56.430 56.400 0.051 0.000 0.976 156 E CB 0.000 29.727 29.700 0.044 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440