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 3evk_1_A DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIMQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNMAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLMHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.592 174.600 -0.013 0.000 1.055 12 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 12 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 13 V N 2.610 122.517 119.914 -0.011 0.000 2.588 13 V HA 0.886 5.006 4.120 0.000 0.000 0.304 13 V C -0.045 176.048 176.094 -0.002 0.000 1.042 13 V CA -0.541 61.754 62.300 -0.008 0.000 0.877 13 V CB 1.955 33.771 31.823 -0.012 0.000 0.996 13 V HN 1.068 nan 8.190 nan 0.000 0.425 14 T N 0.050 114.605 114.554 0.002 0.000 2.900 14 T HA 0.789 5.139 4.350 0.000 0.000 0.295 14 T C -0.426 174.279 174.700 0.009 0.000 1.044 14 T CA -0.654 61.447 62.100 0.002 0.000 0.995 14 T CB 2.001 70.866 68.868 -0.006 0.000 1.072 14 T HN 0.773 nan 8.240 nan 0.000 0.473 15 T N 0.200 114.759 114.554 0.009 0.000 2.887 15 T HA 0.656 5.006 4.350 0.000 0.000 0.288 15 T C -0.679 174.006 174.700 -0.024 0.000 1.021 15 T CA -1.201 60.906 62.100 0.012 0.000 1.000 15 T CB 1.454 70.347 68.868 0.043 0.000 1.034 15 T HN 0.533 nan 8.240 nan 0.000 0.467 16 K N 2.535 122.900 120.400 -0.059 0.000 2.258 16 K HA 0.414 4.734 4.320 0.000 0.000 0.284 16 K C 0.108 176.555 176.600 -0.255 0.000 1.051 16 K CA -0.711 55.487 56.287 -0.148 0.000 0.923 16 K CB 1.007 33.400 32.500 -0.179 0.000 1.046 16 K HN 0.467 nan 8.250 nan 0.000 0.474 17 R N 1.813 122.177 120.500 -0.226 0.000 2.549 17 R HA 0.352 4.692 4.340 0.000 0.000 0.267 17 R C -0.112 175.965 176.300 -0.372 0.000 1.045 17 R CA -0.604 55.379 56.100 -0.194 0.000 1.115 17 R CB 0.207 30.470 30.300 -0.061 0.000 1.121 17 R HN 0.440 nan 8.270 nan 0.000 0.543 18 Y N -0.811 119.489 120.300 -0.000 0.000 2.457 18 Y HA 0.399 4.949 4.550 0.000 0.000 0.333 18 Y C 0.895 176.744 175.900 -0.085 0.000 1.119 18 Y CA -0.367 57.727 58.100 -0.009 0.000 1.143 18 Y CB 1.912 40.338 38.460 -0.057 0.000 1.230 18 Y HN 0.576 nan 8.280 nan 0.000 0.469 19 T N -0.294 114.310 114.554 0.084 0.000 2.906 19 T HA 0.511 4.861 4.350 0.000 0.000 0.295 19 T C -1.314 173.371 174.700 -0.024 0.000 1.061 19 T CA -0.978 61.120 62.100 -0.004 0.000 1.000 19 T CB 1.428 70.305 68.868 0.015 0.000 1.103 19 T HN 0.476 nan 8.240 nan 0.000 0.486 20 L N 4.026 125.181 121.223 -0.114 0.000 2.361 20 L HA 0.453 4.793 4.340 0.000 0.000 0.278 20 L C -2.058 174.800 176.870 -0.021 0.000 1.113 20 L CA -1.392 53.333 54.840 -0.192 0.000 0.849 20 L CB 0.036 41.910 42.059 -0.308 0.000 1.155 20 L HN 0.554 nan 8.230 nan 0.000 0.452 21 P HA 0.369 nan 4.420 nan 0.000 0.278 21 P C -2.769 174.648 177.300 0.195 0.000 1.238 21 P CA -1.622 61.575 63.100 0.162 0.000 0.794 21 P CB 0.246 32.094 31.700 0.248 0.000 0.955 22 P HA 0.157 nan 4.420 nan 0.000 0.272 22 P C 0.126 177.288 177.300 -0.230 0.000 1.230 22 P CA -0.123 62.946 63.100 -0.051 0.000 0.788 22 P CB 0.395 32.039 31.700 -0.095 0.000 0.949 23 L N 3.563 124.413 121.223 -0.621 0.000 2.483 23 L HA 0.067 4.407 4.340 0.000 0.000 0.275 23 L C -1.079 175.424 176.870 -0.612 0.000 1.220 23 L CA -1.127 53.239 54.840 -0.789 0.000 0.833 23 L CB -0.035 41.422 42.059 -1.003 0.000 1.102 23 L HN 0.379 nan 8.230 nan 0.000 0.490 24 P HA 0.010 nan 4.420 nan 0.000 0.245 24 P C -1.296 175.797 177.300 -0.345 0.000 1.212 24 P CA 0.747 63.575 63.100 -0.454 0.000 0.774 24 P CB 0.090 31.620 31.700 -0.284 0.000 0.999 25 Y N -3.787 116.440 120.300 -0.121 0.000 2.725 25 Y HA 0.722 5.272 4.550 0.000 0.000 0.333 25 Y C -0.387 175.402 175.900 -0.184 0.000 1.242 25 Y CA -2.951 55.083 58.100 -0.111 0.000 1.059 25 Y CB -0.010 38.417 38.460 -0.055 0.000 1.306 25 Y HN -0.210 nan 8.280 nan 0.000 0.454 26 A N 0.247 123.126 122.820 0.098 0.000 2.425 26 A HA 0.262 4.582 4.320 0.000 0.000 0.242 26 A C 0.076 177.703 177.584 0.071 0.000 1.077 26 A CA -0.211 51.805 52.037 -0.035 0.000 0.781 26 A CB -0.333 18.668 19.000 0.002 0.000 1.020 26 A HN 0.787 nan 8.150 nan 0.000 0.494 27 Y N 1.110 121.441 120.300 0.051 0.000 2.241 27 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 27 Y C 2.201 178.154 175.900 0.089 0.000 1.166 27 Y CA 2.170 60.307 58.100 0.062 0.000 1.203 27 Y CB -0.424 38.056 38.460 0.033 0.000 0.977 27 Y HN 0.847 nan 8.280 nan 0.000 0.529 28 N N -0.267 118.562 118.700 0.215 0.000 2.322 28 N HA 0.140 4.880 4.740 0.000 0.000 0.194 28 N C 1.268 176.830 175.510 0.086 0.000 1.126 28 N CA 0.707 53.841 53.050 0.139 0.000 0.845 28 N CB -0.480 38.070 38.487 0.104 0.000 0.976 28 N HN 0.165 nan 8.380 nan 0.000 0.475 29 A N 0.374 123.238 122.820 0.073 0.000 2.119 29 A HA 0.149 4.469 4.320 0.000 0.000 0.217 29 A C 1.782 179.326 177.584 -0.065 0.000 1.153 29 A CA 0.490 52.521 52.037 -0.010 0.000 0.692 29 A CB -0.359 18.621 19.000 -0.034 0.000 0.799 29 A HN 0.327 nan 8.150 nan 0.000 0.458 30 L N -0.191 121.016 121.223 -0.026 0.000 2.667 30 L HA 0.165 4.505 4.340 0.000 0.000 0.232 30 L C 0.067 177.024 176.870 0.145 0.000 1.138 30 L CA -0.284 54.579 54.840 0.037 0.000 0.921 30 L CB -0.150 41.932 42.059 0.040 0.000 1.180 30 L HN 0.333 nan 8.230 nan 0.000 0.487 31 E N 2.154 122.397 120.200 0.072 0.000 2.398 31 E HA 0.034 4.384 4.350 0.000 0.000 0.263 31 E C -1.418 175.094 176.600 -0.148 0.000 1.046 31 E CA -1.313 55.086 56.400 -0.002 0.000 0.908 31 E CB 0.785 30.487 29.700 0.003 0.000 0.963 31 E HN -0.005 nan 8.360 nan 0.000 0.431 32 P HA -0.024 nan 4.420 nan 0.000 0.255 32 P C 0.124 177.290 177.300 -0.224 0.000 1.248 32 P CA 0.610 63.523 63.100 -0.311 0.000 0.807 32 P CB 0.156 31.648 31.700 -0.347 0.000 1.150 33 Y N 0.673 121.071 120.300 0.165 0.000 2.263 33 Y HA 0.128 4.679 4.550 0.000 0.000 0.292 33 Y C 1.554 177.696 175.900 0.405 0.000 1.130 33 Y CA 0.597 58.858 58.100 0.268 0.000 1.179 33 Y CB -0.253 38.324 38.460 0.195 0.000 0.998 33 Y HN -0.138 nan 8.280 nan 0.000 0.532 34 I N 0.038 120.874 120.570 0.444 0.000 2.512 34 I HA 0.216 4.386 4.170 0.000 0.000 0.287 34 I C -0.374 175.921 176.117 0.297 0.000 1.069 34 I CA -1.093 60.482 61.300 0.458 0.000 1.056 34 I CB 1.837 40.157 38.000 0.532 0.000 1.229 34 I HN -0.136 nan 8.210 nan 0.000 0.429 35 S N 3.999 119.845 115.700 0.244 0.000 2.579 35 S HA 0.350 4.820 4.470 0.000 0.000 0.275 35 S C 1.297 176.000 174.600 0.172 0.000 1.345 35 S CA -0.025 58.269 58.200 0.156 0.000 1.031 35 S CB 1.706 64.969 63.200 0.106 0.000 0.892 35 S HN 0.775 nan 8.310 nan 0.000 0.529 36 A N 1.041 123.941 122.820 0.133 0.000 1.978 36 A HA -0.149 4.171 4.320 0.000 0.000 0.220 36 A C 2.131 179.755 177.584 0.067 0.000 1.170 36 A CA 1.776 53.895 52.037 0.136 0.000 0.636 36 A CB -1.071 18.004 19.000 0.125 0.000 0.810 36 A HN 1.026 nan 8.150 nan 0.000 0.448 37 E N -0.179 120.057 120.200 0.060 0.000 2.051 37 E HA -0.170 4.180 4.350 0.000 0.000 0.192 37 E C 1.882 178.521 176.600 0.064 0.000 0.991 37 E CA 1.306 57.724 56.400 0.029 0.000 0.799 37 E CB -0.217 29.508 29.700 0.041 0.000 0.748 37 E HN 0.672 nan 8.360 nan 0.000 0.449 38 I N 0.525 121.180 120.570 0.141 0.000 2.202 38 I HA -0.283 3.887 4.170 0.000 0.000 0.242 38 I C 2.525 178.827 176.117 0.308 0.000 1.091 38 I CA 0.750 62.183 61.300 0.222 0.000 1.368 38 I CB -0.238 37.924 38.000 0.269 0.000 1.058 38 I HN 0.269 nan 8.210 nan 0.000 0.410 39 M N -0.020 119.759 119.600 0.300 0.000 2.080 39 M HA -0.281 4.199 4.480 0.000 0.000 0.260 39 M C 2.301 178.669 176.300 0.114 0.000 1.068 39 M CA 1.807 57.303 55.300 0.327 0.000 1.109 39 M CB -1.351 31.453 32.600 0.340 0.000 1.342 39 M HN 0.332 nan 8.290 nan 0.000 0.405 40 Q N 0.309 119.971 119.800 -0.229 0.000 2.020 40 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 40 Q C 2.184 178.083 176.000 -0.168 0.000 0.982 40 Q CA 1.419 56.822 55.803 -0.666 0.000 0.838 40 Q CB -0.064 28.143 28.738 -0.886 0.000 0.899 40 Q HN 0.472 nan 8.270 nan 0.000 0.423 41 L N -0.593 120.622 121.223 -0.014 0.000 2.046 41 L HA -0.238 4.102 4.340 0.000 0.000 0.208 41 L C 2.567 179.599 176.870 0.270 0.000 1.077 41 L CA 1.718 56.605 54.840 0.078 0.000 0.747 41 L CB -0.638 41.489 42.059 0.114 0.000 0.896 41 L HN 0.460 nan 8.230 nan 0.000 0.432 42 H N -1.611 117.643 119.070 0.307 0.000 2.353 42 H HA -0.225 4.331 4.556 0.000 0.000 0.300 42 H C 2.429 178.066 175.328 0.515 0.000 1.090 42 H CA 1.668 58.012 56.048 0.493 0.000 1.327 42 H CB 0.246 30.417 29.762 0.681 0.000 1.383 42 H HN 0.357 nan 8.280 nan 0.000 0.508 43 H N 0.139 119.397 119.070 0.314 0.000 2.329 43 H HA -0.074 4.482 4.556 0.000 0.000 0.306 43 H C 2.252 177.638 175.328 0.097 0.000 1.062 43 H CA 1.340 57.471 56.048 0.138 0.000 1.364 43 H CB 0.179 29.791 29.762 -0.251 0.000 1.409 43 H HN 0.420 nan 8.280 nan 0.000 0.519 44 Q N -0.151 119.691 119.800 0.070 0.000 2.172 44 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 44 Q C 1.674 177.606 176.000 -0.112 0.000 0.964 44 Q CA 1.013 56.798 55.803 -0.030 0.000 0.855 44 Q CB 0.400 29.149 28.738 0.018 0.000 0.918 44 Q HN 0.264 nan 8.270 nan 0.000 0.444 45 K N -1.103 119.221 120.400 -0.127 0.000 2.266 45 K HA 0.063 4.383 4.320 0.000 0.000 0.209 45 K C 1.980 178.356 176.600 -0.374 0.000 1.065 45 K CA 0.600 56.726 56.287 -0.269 0.000 0.946 45 K CB -0.425 31.855 32.500 -0.367 0.000 1.069 45 K HN 0.282 nan 8.250 nan 0.000 0.472 46 H N 0.352 119.297 119.070 -0.210 0.000 2.284 46 H HA -0.061 4.495 4.556 0.000 0.000 0.304 46 H C 2.209 177.190 175.328 -0.579 0.000 1.069 46 H CA 1.563 57.346 56.048 -0.443 0.000 1.327 46 H CB -0.321 29.179 29.762 -0.436 0.000 1.387 46 H HN 0.420 nan 8.280 nan 0.000 0.498 47 H N 0.514 119.458 119.070 -0.211 0.000 2.353 47 H HA -0.174 4.382 4.556 0.000 0.000 0.300 47 H C 2.498 177.711 175.328 -0.190 0.000 1.090 47 H CA 1.266 57.219 56.048 -0.159 0.000 1.327 47 H CB 0.425 30.255 29.762 0.114 0.000 1.383 47 H HN 0.165 nan 8.280 nan 0.000 0.508 48 Q N 0.561 120.257 119.800 -0.173 0.000 2.135 48 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 48 Q C 2.457 178.337 176.000 -0.200 0.000 0.981 48 Q CA 1.835 57.502 55.803 -0.227 0.000 0.856 48 Q CB -0.754 27.854 28.738 -0.217 0.000 0.902 48 Q HN 0.563 nan 8.270 nan 0.000 0.425 49 G N -1.218 107.414 108.800 -0.279 0.000 2.422 49 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 49 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 49 G C 0.800 175.616 174.900 -0.140 0.000 1.146 49 G CA 0.938 45.882 45.100 -0.260 0.000 0.769 49 G HN 0.423 nan 8.290 nan 0.000 0.547 50 Y N 0.573 120.930 120.300 0.095 0.000 2.263 50 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 50 Y C 2.932 178.833 175.900 0.001 0.000 1.130 50 Y CA 0.017 58.222 58.100 0.175 0.000 1.179 50 Y CB -0.967 37.524 38.460 0.053 0.000 0.998 50 Y HN 0.030 nan 8.280 nan 0.000 0.532 51 V N 0.712 120.636 119.914 0.016 0.000 2.287 51 V HA -0.319 3.801 4.120 0.000 0.000 0.248 51 V C 2.032 178.058 176.094 -0.113 0.000 1.053 51 V CA 2.152 64.338 62.300 -0.189 0.000 1.027 51 V CB -0.621 31.017 31.823 -0.308 0.000 0.646 51 V HN 0.413 nan 8.190 nan 0.000 0.447 52 N N 0.883 119.513 118.700 -0.117 0.000 2.120 52 N HA -0.114 4.626 4.740 0.000 0.000 0.188 52 N C 1.890 177.300 175.510 -0.166 0.000 1.024 52 N CA 1.694 54.674 53.050 -0.117 0.000 0.852 52 N CB -0.866 37.551 38.487 -0.117 0.000 1.003 52 N HN 0.510 nan 8.380 nan 0.000 0.424 53 G N 0.358 108.963 108.800 -0.325 0.000 2.402 53 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 53 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 53 G C 1.641 176.326 174.900 -0.358 0.000 1.162 53 G CA 1.113 45.775 45.100 -0.730 0.000 0.777 53 G HN 0.449 nan 8.290 nan 0.000 0.539 54 A N 1.383 124.127 122.820 -0.126 0.000 1.877 54 A HA -0.105 4.215 4.320 0.000 0.000 0.216 54 A C 2.281 179.905 177.584 0.066 0.000 1.186 54 A CA 1.894 53.943 52.037 0.021 0.000 0.620 54 A CB -0.448 18.506 19.000 -0.076 0.000 0.822 54 A HN 0.345 nan 8.150 nan 0.000 0.443 55 N N 0.404 119.138 118.700 0.057 0.000 2.188 55 N HA -0.070 4.670 4.740 0.000 0.000 0.184 55 N C 1.857 177.393 175.510 0.043 0.000 1.018 55 N CA 1.416 54.517 53.050 0.084 0.000 0.858 55 N CB -0.569 37.950 38.487 0.054 0.000 0.989 55 N HN 0.476 nan 8.380 nan 0.000 0.426 56 A N 1.052 123.871 122.820 -0.002 0.000 1.902 56 A HA 0.006 4.326 4.320 0.000 0.000 0.217 56 A C 2.368 179.971 177.584 0.032 0.000 1.181 56 A CA 1.921 53.957 52.037 -0.001 0.000 0.623 56 A CB -0.765 18.212 19.000 -0.038 0.000 0.818 56 A HN 0.312 nan 8.150 nan 0.000 0.443 57 A N -0.330 122.519 122.820 0.049 0.000 1.898 57 A HA 0.013 4.333 4.320 0.000 0.000 0.216 57 A C 2.150 179.787 177.584 0.090 0.000 1.181 57 A CA 1.408 53.493 52.037 0.080 0.000 0.620 57 A CB -0.599 18.471 19.000 0.116 0.000 0.819 57 A HN 0.462 nan 8.150 nan 0.000 0.442 58 L N -0.732 120.553 121.223 0.103 0.000 2.083 58 L HA -0.210 4.130 4.340 0.000 0.000 0.209 58 L C 2.622 179.545 176.870 0.088 0.000 1.083 58 L CA 1.758 56.665 54.840 0.112 0.000 0.752 58 L CB -0.456 41.687 42.059 0.140 0.000 0.899 58 L HN 0.492 nan 8.230 nan 0.000 0.433 59 E N 0.783 121.025 120.200 0.070 0.000 2.077 59 E HA -0.218 4.132 4.350 0.000 0.000 0.193 59 E C 2.067 178.708 176.600 0.067 0.000 0.989 59 E CA 1.511 57.945 56.400 0.057 0.000 0.800 59 E CB 0.025 29.749 29.700 0.039 0.000 0.746 59 E HN 0.287 nan 8.360 nan 0.000 0.452 60 K N -0.206 120.236 120.400 0.070 0.000 2.057 60 K HA -0.078 4.242 4.320 0.000 0.000 0.206 60 K C 2.261 178.933 176.600 0.121 0.000 1.050 60 K CA 1.361 57.695 56.287 0.079 0.000 0.935 60 K CB -0.190 32.344 32.500 0.057 0.000 0.715 60 K HN 0.181 nan 8.250 nan 0.000 0.439 61 L N 0.881 122.180 121.223 0.126 0.000 2.056 61 L HA -0.170 4.170 4.340 0.000 0.000 0.207 61 L C 2.593 179.579 176.870 0.192 0.000 1.078 61 L CA 1.245 56.194 54.840 0.183 0.000 0.749 61 L CB -0.307 41.842 42.059 0.149 0.000 0.901 61 L HN 0.256 nan 8.230 nan 0.000 0.433 62 E N 0.482 120.755 120.200 0.121 0.000 2.077 62 E HA -0.257 4.093 4.350 0.000 0.000 0.193 62 E C 2.158 178.801 176.600 0.072 0.000 0.989 62 E CA 1.275 57.724 56.400 0.080 0.000 0.800 62 E CB 0.150 29.884 29.700 0.056 0.000 0.746 62 E HN 0.340 nan 8.360 nan 0.000 0.452 63 K N -0.265 120.190 120.400 0.091 0.000 2.057 63 K HA -0.169 4.151 4.320 0.000 0.000 0.207 63 K C 1.949 178.620 176.600 0.117 0.000 1.049 63 K CA 1.422 57.760 56.287 0.085 0.000 0.931 63 K CB -0.293 32.259 32.500 0.086 0.000 0.714 63 K HN 0.145 nan 8.250 nan 0.000 0.440 64 F N 1.892 121.854 119.950 0.019 0.000 2.134 64 F HA -0.136 4.391 4.527 0.000 0.000 0.299 64 F C 1.918 177.728 175.800 0.018 0.000 1.097 64 F CA 1.413 59.425 58.000 0.019 0.000 1.264 64 F CB -0.051 38.963 39.000 0.023 0.000 1.001 64 F HN -0.155 nan 8.300 nan 0.000 0.479 65 R N 0.272 120.685 120.500 -0.145 0.000 2.120 65 R HA -0.107 4.233 4.340 0.000 0.000 0.234 65 R C 2.098 178.290 176.300 -0.179 0.000 1.123 65 R CA 1.267 57.232 56.100 -0.225 0.000 0.975 65 R CB -0.272 29.995 30.300 -0.055 0.000 0.866 65 R HN 0.206 nan 8.270 nan 0.000 0.446 66 K N -0.567 119.775 120.400 -0.097 0.000 2.288 66 K HA 0.004 4.324 4.320 0.000 0.000 0.201 66 K C 1.091 177.640 176.600 -0.085 0.000 1.048 66 K CA 1.025 57.272 56.287 -0.068 0.000 0.956 66 K CB 0.209 32.694 32.500 -0.025 0.000 0.746 66 K HN 0.438 nan 8.250 nan 0.000 0.461 67 G N 2.137 110.863 108.800 -0.123 0.000 2.160 67 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 67 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 67 G C 0.540 175.426 174.900 -0.024 0.000 1.022 67 G CA 0.658 45.700 45.100 -0.096 0.000 0.741 67 G HN 0.469 nan 8.290 nan 0.000 0.508 68 E N -0.677 119.524 120.200 0.001 0.000 2.276 68 E HA 0.529 4.879 4.350 0.000 0.000 0.193 68 E C 1.307 177.935 176.600 0.048 0.000 0.983 68 E CA 1.098 57.511 56.400 0.022 0.000 0.861 68 E CB 0.123 29.836 29.700 0.023 0.000 0.817 68 E HN 1.066 nan 8.360 nan 0.000 0.485 69 A N -0.035 122.837 122.820 0.086 0.000 2.567 69 A HA 0.496 4.816 4.320 0.000 0.000 0.289 69 A C -1.041 176.657 177.584 0.190 0.000 1.177 69 A CA -0.818 51.285 52.037 0.110 0.000 0.694 69 A CB 1.532 20.591 19.000 0.097 0.000 1.292 69 A HN 0.019 nan 8.150 nan 0.000 0.425 70 Q N -0.468 119.422 119.800 0.149 0.000 2.171 70 Q HA 0.730 5.070 4.340 0.000 0.000 0.217 70 Q C -1.139 174.897 176.000 0.061 0.000 0.995 70 Q CA -0.341 55.556 55.803 0.155 0.000 0.979 70 Q CB 1.819 30.604 28.738 0.078 0.000 1.152 70 Q HN 0.680 nan 8.270 nan 0.000 0.525 71 I N 0.285 120.788 120.570 -0.110 0.000 2.787 71 I HA 0.071 4.242 4.170 0.000 0.000 0.294 71 I C -1.514 174.464 176.117 -0.232 0.000 1.365 71 I CA -0.487 60.672 61.300 -0.237 0.000 1.029 71 I CB 2.290 39.993 38.000 -0.496 0.000 1.313 71 I HN 0.446 nan 8.210 nan 0.000 0.431 72 D N 6.813 127.127 120.400 -0.145 0.000 2.453 72 D HA 0.100 4.740 4.640 0.000 0.000 0.223 72 D C 0.866 177.086 176.300 -0.133 0.000 1.183 72 D CA -0.093 53.839 54.000 -0.114 0.000 0.933 72 D CB 0.853 41.617 40.800 -0.060 0.000 1.038 72 D HN 0.511 nan 8.370 nan 0.000 0.513 73 I N 4.426 124.886 120.570 -0.184 0.000 2.194 73 I HA -0.223 3.947 4.170 0.000 0.000 0.246 73 I C 2.293 178.366 176.117 -0.072 0.000 1.093 73 I CA 1.473 62.674 61.300 -0.166 0.000 1.355 73 I CB -0.119 37.777 38.000 -0.173 0.000 1.046 73 I HN 0.406 nan 8.210 nan 0.000 0.413 74 R N 0.335 120.805 120.500 -0.051 0.000 2.083 74 R HA -0.199 4.141 4.340 0.000 0.000 0.237 74 R C 2.263 178.558 176.300 -0.008 0.000 1.137 74 R CA 1.765 57.853 56.100 -0.020 0.000 0.951 74 R CB -0.513 29.777 30.300 -0.017 0.000 0.851 74 R HN 0.476 nan 8.270 nan 0.000 0.434 75 A N 0.142 122.953 122.820 -0.016 0.000 1.877 75 A HA -0.102 4.218 4.320 0.000 0.000 0.216 75 A C 2.273 179.870 177.584 0.021 0.000 1.186 75 A CA 1.723 53.760 52.037 -0.000 0.000 0.620 75 A CB -0.563 18.433 19.000 -0.008 0.000 0.822 75 A HN 0.242 nan 8.150 nan 0.000 0.443 76 V N 0.198 120.118 119.914 0.009 0.000 2.427 76 V HA -0.216 3.904 4.120 0.000 0.000 0.248 76 V C 2.507 178.637 176.094 0.060 0.000 1.051 76 V CA 1.728 64.048 62.300 0.034 0.000 1.048 76 V CB -0.829 30.999 31.823 0.009 0.000 0.666 76 V HN 0.535 nan 8.190 nan 0.000 0.456 77 L N -0.609 120.639 121.223 0.040 0.000 2.093 77 L HA -0.117 4.223 4.340 0.000 0.000 0.208 77 L C 2.816 179.732 176.870 0.077 0.000 1.085 77 L CA 1.409 56.283 54.840 0.058 0.000 0.755 77 L CB -0.583 41.500 42.059 0.040 0.000 0.904 77 L HN 0.242 nan 8.230 nan 0.000 0.435 78 R N 0.134 120.674 120.500 0.067 0.000 2.083 78 R HA -0.173 4.167 4.340 0.000 0.000 0.237 78 R C 1.944 178.324 176.300 0.133 0.000 1.137 78 R CA 1.743 57.892 56.100 0.082 0.000 0.951 78 R CB -0.351 29.977 30.300 0.047 0.000 0.851 78 R HN 0.345 nan 8.270 nan 0.000 0.434 79 D N 0.681 121.167 120.400 0.143 0.000 2.097 79 D HA -0.162 4.478 4.640 0.000 0.000 0.195 79 D C 1.846 178.348 176.300 0.336 0.000 0.989 79 D CA 0.864 55.012 54.000 0.247 0.000 0.827 79 D CB -0.352 40.584 40.800 0.227 0.000 0.966 79 D HN 0.026 nan 8.370 nan 0.000 0.456 80 L N 0.779 122.136 121.223 0.224 0.000 1.989 80 L HA -0.190 4.150 4.340 0.000 0.000 0.211 80 L C 2.325 179.291 176.870 0.161 0.000 1.071 80 L CA 1.864 56.817 54.840 0.187 0.000 0.749 80 L CB -1.076 41.059 42.059 0.127 0.000 0.890 80 L HN -0.048 nan 8.230 nan 0.000 0.431 81 S N -1.366 114.419 115.700 0.141 0.000 2.374 81 S HA -0.286 4.184 4.470 0.000 0.000 0.227 81 S C 2.055 176.733 174.600 0.130 0.000 1.037 81 S CA 1.709 59.975 58.200 0.110 0.000 1.024 81 S CB -0.747 62.519 63.200 0.111 0.000 0.861 81 S HN 0.546 nan 8.310 nan 0.000 0.456 82 F N 1.359 121.331 119.950 0.037 0.000 2.075 82 F HA -0.059 4.468 4.527 0.000 0.000 0.297 82 F C 2.134 177.915 175.800 -0.031 0.000 1.113 82 F CA 2.372 60.374 58.000 0.003 0.000 1.218 82 F CB -0.756 38.195 39.000 -0.082 0.000 0.984 82 F HN 0.359 nan 8.300 nan 0.000 0.472 83 H N -0.919 118.232 119.070 0.136 0.000 2.363 83 H HA -0.070 4.486 4.556 0.000 0.000 0.301 83 H C 1.939 177.195 175.328 -0.119 0.000 1.074 83 H CA 1.373 57.435 56.048 0.024 0.000 1.354 83 H CB -0.294 29.600 29.762 0.221 0.000 1.397 83 H HN 0.305 nan 8.280 nan 0.000 0.516 84 L N 1.046 122.274 121.223 0.007 0.000 2.012 84 L HA -0.196 4.144 4.340 0.000 0.000 0.210 84 L C 1.384 178.133 176.870 -0.201 0.000 1.073 84 L CA 1.856 56.607 54.840 -0.149 0.000 0.748 84 L CB -0.640 41.335 42.059 -0.140 0.000 0.891 84 L HN 0.183 nan 8.230 nan 0.000 0.431 85 N N -0.596 117.973 118.700 -0.218 0.000 2.166 85 N HA -0.123 4.617 4.740 0.000 0.000 0.186 85 N C 1.798 177.004 175.510 -0.507 0.000 1.019 85 N CA 1.224 54.094 53.050 -0.301 0.000 0.856 85 N CB -0.537 37.854 38.487 -0.159 0.000 0.993 85 N HN 0.534 nan 8.380 nan 0.000 0.426 86 G N 0.067 108.388 108.800 -0.799 0.000 2.446 86 G HA2 -0.350 3.610 3.960 0.000 0.000 0.217 86 G HA3 -0.350 3.610 3.960 0.000 0.000 0.217 86 G C 1.381 176.004 174.900 -0.461 0.000 1.168 86 G CA 1.301 45.557 45.100 -1.406 0.000 0.771 86 G HN 0.385 nan 8.290 nan 0.000 0.551 87 H N 0.928 119.828 119.070 -0.283 0.000 2.293 87 H HA 0.050 4.606 4.556 0.000 0.000 0.300 87 H C 2.540 177.821 175.328 -0.079 0.000 1.082 87 H CA 1.604 57.645 56.048 -0.012 0.000 1.308 87 H CB -0.398 29.371 29.762 0.012 0.000 1.375 87 H HN 0.340 nan 8.280 nan 0.000 0.495 88 I N -0.146 120.226 120.570 -0.330 0.000 2.127 88 I HA -0.284 3.886 4.170 0.000 0.000 0.241 88 I C 2.498 178.380 176.117 -0.391 0.000 1.075 88 I CA 1.280 62.357 61.300 -0.372 0.000 1.334 88 I CB -0.315 37.492 38.000 -0.322 0.000 1.040 88 I HN 0.223 nan 8.210 nan 0.000 0.405 89 L N -0.447 120.441 121.223 -0.559 0.000 2.046 89 L HA -0.238 4.102 4.340 0.000 0.000 0.208 89 L C 2.603 179.055 176.870 -0.697 0.000 1.077 89 L CA 1.513 55.841 54.840 -0.854 0.000 0.747 89 L CB -0.875 40.177 42.059 -1.678 0.000 0.896 89 L HN 0.294 nan 8.230 nan 0.000 0.432 90 H N -1.244 117.492 119.070 -0.556 0.000 2.389 90 H HA -0.097 4.459 4.556 0.000 0.000 0.299 90 H C 2.534 177.560 175.328 -0.503 0.000 1.081 90 H CA 1.447 57.131 56.048 -0.607 0.000 1.345 90 H CB -0.005 29.180 29.762 -0.961 0.000 1.393 90 H HN 0.167 nan 8.280 nan 0.000 0.520 91 S N -0.221 115.421 115.700 -0.097 0.000 2.399 91 S HA -0.095 4.375 4.470 0.000 0.000 0.231 91 S C 2.046 176.680 174.600 0.058 0.000 1.022 91 S CA 1.044 59.328 58.200 0.141 0.000 0.983 91 S CB -0.091 63.122 63.200 0.022 0.000 0.803 91 S HN 0.323 nan 8.310 nan 0.000 0.480 92 I N -0.135 120.401 120.570 -0.057 0.000 2.480 92 I HA -0.054 4.116 4.170 0.000 0.000 0.251 92 I C 2.019 178.173 176.117 0.061 0.000 1.124 92 I CA 0.658 61.955 61.300 -0.005 0.000 1.444 92 I CB -0.274 37.694 38.000 -0.052 0.000 1.098 92 I HN 0.199 nan 8.210 nan 0.000 0.428 93 F N 1.419 121.251 119.950 -0.196 0.000 2.095 93 F HA -0.237 4.290 4.527 0.000 0.000 0.298 93 F C 2.021 177.824 175.800 0.005 0.000 1.104 93 F CA 1.483 59.396 58.000 -0.145 0.000 1.232 93 F CB -0.606 38.188 39.000 -0.343 0.000 0.987 93 F HN 0.031 nan 8.300 nan 0.000 0.475 94 W N 1.375 122.763 121.300 0.146 0.000 2.354 94 W HA -0.128 4.533 4.660 0.000 0.000 0.315 94 W C -0.231 176.327 176.519 0.066 0.000 1.206 94 W CA 0.881 58.257 57.345 0.052 0.000 1.290 94 W CB -2.312 27.188 29.460 0.067 0.000 1.152 94 W HN 0.015 nan 8.180 nan 0.000 0.489 95 P HA -0.120 nan 4.420 nan 0.000 0.226 95 P C 0.376 177.736 177.300 0.101 0.000 1.153 95 P CA 1.415 64.616 63.100 0.168 0.000 0.777 95 P CB -0.311 31.461 31.700 0.119 0.000 0.794 96 N N -0.969 117.769 118.700 0.064 0.000 2.519 96 N HA 0.001 4.741 4.740 0.000 0.000 0.186 96 N C 0.775 176.208 175.510 -0.127 0.000 1.062 96 N CA 0.424 53.466 53.050 -0.014 0.000 0.910 96 N CB -0.144 38.388 38.487 0.074 0.000 0.958 96 N HN 0.237 nan 8.380 nan 0.000 0.445 97 M N -0.166 119.404 119.600 -0.051 0.000 2.664 97 M HA 0.616 5.096 4.480 0.000 0.000 0.314 97 M C -1.034 175.231 176.300 -0.058 0.000 1.200 97 M CA -0.688 54.523 55.300 -0.148 0.000 0.916 97 M CB 2.543 35.057 32.600 -0.143 0.000 1.717 97 M HN -0.198 nan 8.290 nan 0.000 0.470 98 A N 1.503 124.193 122.820 -0.216 0.000 2.594 98 A HA 0.848 5.168 4.320 0.000 0.000 0.295 98 A C -2.963 174.469 177.584 -0.254 0.000 1.071 98 A CA -1.512 50.410 52.037 -0.192 0.000 0.685 98 A CB 1.245 20.203 19.000 -0.070 0.000 1.285 98 A HN 0.429 nan 8.150 nan 0.000 0.405 99 P HA 0.228 nan 4.420 nan 0.000 0.265 99 P C -2.503 174.758 177.300 -0.065 0.000 1.187 99 P CA -0.328 62.687 63.100 -0.142 0.000 0.766 99 P CB -0.381 31.271 31.700 -0.080 0.000 0.820 100 P HA -0.028 nan 4.420 nan 0.000 0.261 100 P C 1.057 178.366 177.300 0.015 0.000 1.173 100 P CA 1.726 64.840 63.100 0.024 0.000 0.760 100 P CB -0.034 31.755 31.700 0.148 0.000 0.783 101 G N 3.297 112.100 108.800 0.004 0.000 3.178 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.200 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.200 101 G C 1.233 176.135 174.900 0.003 0.000 1.831 101 G CA 0.278 45.383 45.100 0.009 0.000 1.470 101 G HN 0.551 nan 8.290 nan 0.000 0.591 102 K N 1.739 122.136 120.400 -0.005 0.000 2.155 102 K HA 0.220 4.540 4.320 0.000 0.000 0.203 102 K C 1.442 178.027 176.600 -0.026 0.000 1.052 102 K CA 1.272 57.557 56.287 -0.004 0.000 0.948 102 K CB -0.432 32.067 32.500 -0.001 0.000 0.728 102 K HN 0.605 nan 8.250 nan 0.000 0.448 103 G N -0.225 108.536 108.800 -0.065 0.000 2.451 103 G HA2 0.499 4.459 3.960 0.000 0.000 0.303 103 G HA3 0.499 4.459 3.960 0.000 0.000 0.303 103 G C -0.212 174.629 174.900 -0.098 0.000 1.166 103 G CA -0.041 44.980 45.100 -0.132 0.000 0.884 103 G HN 0.516 nan 8.290 nan 0.000 0.514 104 G N -0.829 107.898 108.800 -0.122 0.000 2.610 104 G HA2 0.515 4.475 3.960 0.000 0.000 0.304 104 G HA3 0.515 4.475 3.960 0.000 0.000 0.304 104 G C 0.771 175.759 174.900 0.147 0.000 1.309 104 G CA 0.432 45.515 45.100 -0.027 0.000 0.906 104 G HN 2.831 nan 8.290 nan 0.000 0.521 105 G N -0.958 107.913 108.800 0.118 0.000 2.697 105 G HA2 0.091 4.051 3.960 0.000 0.000 0.240 105 G HA3 0.091 4.051 3.960 0.000 0.000 0.240 105 G C 0.076 174.983 174.900 0.012 0.000 1.346 105 G CA 0.939 46.079 45.100 0.067 0.000 0.887 105 G HN 1.373 nan 8.290 nan 0.000 0.569 106 K N 1.616 121.843 120.400 -0.288 0.000 2.087 106 K HA 0.548 4.868 4.320 0.000 0.000 0.255 106 K C -1.917 174.035 176.600 -1.080 0.000 0.988 106 K CA -1.199 54.571 56.287 -0.862 0.000 0.915 106 K CB 1.241 33.329 32.500 -0.686 0.000 1.043 106 K HN 0.466 nan 8.250 nan 0.000 0.457 107 P HA 0.130 nan 4.420 nan 0.000 0.274 107 P C -0.482 176.419 177.300 -0.667 0.000 1.237 107 P CA -0.345 61.928 63.100 -1.377 0.000 0.793 107 P CB 1.053 31.759 31.700 -1.657 0.000 0.977 108 G N -1.514 107.052 108.800 -0.390 0.000 3.105 108 G HA2 0.638 4.598 3.960 0.000 0.000 0.277 108 G HA3 0.638 4.598 3.960 0.000 0.000 0.277 108 G C -0.039 174.768 174.900 -0.155 0.000 1.375 108 G CA -0.319 44.640 45.100 -0.234 0.000 0.962 108 G HN 0.783 nan 8.290 nan 0.000 0.541 109 G N -0.324 108.414 108.800 -0.103 0.000 2.552 109 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 109 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 109 G C 1.117 175.982 174.900 -0.058 0.000 1.234 109 G CA 0.607 45.669 45.100 -0.064 0.000 0.944 109 G HN 0.718 nan 8.290 nan 0.000 0.568 110 K N -0.685 119.696 120.400 -0.031 0.000 2.147 110 K HA -0.014 4.306 4.320 0.000 0.000 0.205 110 K C 2.604 179.200 176.600 -0.007 0.000 1.049 110 K CA 1.617 57.895 56.287 -0.015 0.000 0.936 110 K CB -0.372 32.127 32.500 -0.001 0.000 0.722 110 K HN 0.456 nan 8.250 nan 0.000 0.446 111 I N 1.198 121.759 120.570 -0.015 0.000 2.252 111 I HA -0.203 3.967 4.170 0.000 0.000 0.245 111 I C 2.001 178.060 176.117 -0.097 0.000 1.102 111 I CA 1.263 62.556 61.300 -0.012 0.000 1.385 111 I CB -0.409 37.617 38.000 0.044 0.000 1.064 111 I HN 0.079 nan 8.210 nan 0.000 0.414 112 A N 0.025 122.741 122.820 -0.174 0.000 1.877 112 A HA -0.231 4.089 4.320 0.000 0.000 0.216 112 A C 2.045 179.571 177.584 -0.098 0.000 1.186 112 A CA 2.154 54.066 52.037 -0.209 0.000 0.620 112 A CB -0.989 17.861 19.000 -0.250 0.000 0.822 112 A HN 0.484 nan 8.150 nan 0.000 0.443 113 D N -0.012 120.347 120.400 -0.068 0.000 2.097 113 D HA -0.120 4.520 4.640 0.000 0.000 0.195 113 D C 1.933 178.218 176.300 -0.025 0.000 0.989 113 D CA 0.888 54.860 54.000 -0.046 0.000 0.827 113 D CB -0.290 40.484 40.800 -0.043 0.000 0.966 113 D HN 0.271 nan 8.370 nan 0.000 0.456 114 L N 0.609 121.847 121.223 0.024 0.000 2.093 114 L HA -0.056 4.284 4.340 0.000 0.000 0.208 114 L C 2.487 179.487 176.870 0.217 0.000 1.085 114 L CA 0.752 55.659 54.840 0.112 0.000 0.755 114 L CB -0.590 41.610 42.059 0.234 0.000 0.904 114 L HN 0.089 nan 8.230 nan 0.000 0.435 115 I N 0.073 120.742 120.570 0.165 0.000 2.179 115 I HA -0.313 3.857 4.170 0.000 0.000 0.242 115 I C 2.184 178.471 176.117 0.284 0.000 1.088 115 I CA 1.028 62.479 61.300 0.252 0.000 1.357 115 I CB -0.274 37.690 38.000 -0.061 0.000 1.051 115 I HN 0.328 nan 8.210 nan 0.000 0.409 116 N N 0.943 119.713 118.700 0.116 0.000 2.166 116 N HA -0.221 4.519 4.740 0.000 0.000 0.186 116 N C 1.736 177.257 175.510 0.018 0.000 1.019 116 N CA 1.166 54.263 53.050 0.077 0.000 0.856 116 N CB -0.324 38.171 38.487 0.013 0.000 0.993 116 N HN 0.368 nan 8.380 nan 0.000 0.426 117 K N -0.187 120.162 120.400 -0.085 0.000 2.002 117 K HA -0.076 4.244 4.320 0.000 0.000 0.209 117 K C 1.309 177.699 176.600 -0.350 0.000 1.048 117 K CA 1.223 57.328 56.287 -0.303 0.000 0.930 117 K CB -0.105 32.052 32.500 -0.571 0.000 0.714 117 K HN 0.031 nan 8.250 nan 0.000 0.438 118 F N -0.937 118.968 119.950 -0.075 0.000 2.619 118 F HA 0.132 4.659 4.527 0.000 0.000 0.293 118 F C 1.246 176.763 175.800 -0.472 0.000 1.119 118 F CA 0.426 58.236 58.000 -0.317 0.000 1.445 118 F CB 0.256 38.966 39.000 -0.484 0.000 1.119 118 F HN -0.042 nan 8.300 nan 0.000 0.573 119 F N -1.431 118.663 119.950 0.240 0.000 2.706 119 F HA 0.436 4.963 4.527 0.000 0.000 0.313 119 F C 1.837 177.714 175.800 0.129 0.000 1.096 119 F CA 0.422 58.549 58.000 0.211 0.000 1.219 119 F CB 0.420 39.602 39.000 0.303 0.000 1.051 119 F HN 0.028 nan 8.300 nan 0.000 0.568 120 G N 0.684 109.608 108.800 0.207 0.000 2.812 120 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 120 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 120 G C 0.344 175.315 174.900 0.118 0.000 1.275 120 G CA 0.226 45.400 45.100 0.123 0.000 0.769 120 G HN 0.737 nan 8.290 nan 0.000 0.527 121 S N -1.226 114.573 115.700 0.165 0.000 2.625 121 S HA 0.654 5.124 4.470 0.000 0.000 0.271 121 S C 0.320 175.033 174.600 0.188 0.000 1.161 121 S CA 0.388 58.670 58.200 0.137 0.000 0.820 121 S CB 1.320 64.570 63.200 0.083 0.000 1.137 121 S HN 1.311 nan 8.310 nan 0.000 0.470 122 F N 1.806 121.762 119.950 0.010 0.000 2.171 122 F HA 0.076 4.603 4.527 0.000 0.000 0.300 122 F C 1.946 177.746 175.800 0.001 0.000 1.090 122 F CA 2.017 60.014 58.000 -0.004 0.000 1.293 122 F CB -0.568 38.357 39.000 -0.126 0.000 1.013 122 F HN 0.754 nan 8.300 nan 0.000 0.486 123 E N 0.384 120.492 120.200 -0.153 0.000 2.051 123 E HA -0.186 4.164 4.350 0.000 0.000 0.192 123 E C 2.187 178.644 176.600 -0.239 0.000 0.991 123 E CA 1.247 57.490 56.400 -0.262 0.000 0.799 123 E CB -0.283 29.356 29.700 -0.102 0.000 0.748 123 E HN 0.127 nan 8.360 nan 0.000 0.449 124 K N -0.095 120.256 120.400 -0.081 0.000 2.057 124 K HA -0.082 4.238 4.320 0.000 0.000 0.206 124 K C 2.066 178.640 176.600 -0.044 0.000 1.050 124 K CA 0.759 57.037 56.287 -0.015 0.000 0.935 124 K CB -0.483 32.080 32.500 0.104 0.000 0.715 124 K HN 0.194 nan 8.250 nan 0.000 0.439 125 F N 2.291 122.122 119.950 -0.198 0.000 2.102 125 F HA -0.213 4.314 4.527 0.000 0.000 0.298 125 F C 2.317 177.905 175.800 -0.354 0.000 1.105 125 F CA 1.797 59.559 58.000 -0.397 0.000 1.239 125 F CB -0.192 38.545 39.000 -0.438 0.000 0.991 125 F HN -0.076 nan 8.300 nan 0.000 0.474 126 K N 0.404 120.330 120.400 -0.790 0.000 2.063 126 K HA -0.273 4.047 4.320 0.000 0.000 0.208 126 K C 2.302 178.585 176.600 -0.527 0.000 1.048 126 K CA 1.878 57.544 56.287 -1.034 0.000 0.928 126 K CB -0.435 31.220 32.500 -1.408 0.000 0.713 126 K HN 0.543 nan 8.250 nan 0.000 0.442 127 E N 0.572 120.549 120.200 -0.372 0.000 2.051 127 E HA -0.251 4.099 4.350 0.000 0.000 0.192 127 E C 1.957 178.482 176.600 -0.126 0.000 0.991 127 E CA 1.357 57.643 56.400 -0.190 0.000 0.799 127 E CB 0.003 29.622 29.700 -0.135 0.000 0.748 127 E HN 0.372 nan 8.360 nan 0.000 0.449 128 E N -0.499 119.614 120.200 -0.145 0.000 2.051 128 E HA -0.204 4.146 4.350 0.000 0.000 0.192 128 E C 1.948 178.490 176.600 -0.098 0.000 0.991 128 E CA 1.135 57.485 56.400 -0.083 0.000 0.799 128 E CB -0.226 29.470 29.700 -0.006 0.000 0.748 128 E HN 0.283 nan 8.360 nan 0.000 0.449 129 F N 0.952 120.681 119.950 -0.368 0.000 2.134 129 F HA -0.175 4.352 4.527 0.000 0.000 0.299 129 F C 2.471 178.233 175.800 -0.065 0.000 1.097 129 F CA 1.593 59.442 58.000 -0.253 0.000 1.264 129 F CB -0.205 38.544 39.000 -0.419 0.000 1.001 129 F HN -0.036 nan 8.300 nan 0.000 0.479 130 S N -0.120 115.735 115.700 0.259 0.000 2.368 130 S HA -0.205 4.265 4.470 0.000 0.000 0.225 130 S C 1.898 176.491 174.600 -0.012 0.000 1.030 130 S CA 1.168 59.489 58.200 0.202 0.000 0.999 130 S CB -0.329 63.017 63.200 0.243 0.000 0.844 130 S HN 0.419 nan 8.310 nan 0.000 0.459 131 Q N 0.955 120.729 119.800 -0.044 0.000 2.119 131 Q HA 0.090 4.430 4.340 0.000 0.000 0.201 131 Q C 2.514 178.446 176.000 -0.114 0.000 0.972 131 Q CA 1.342 57.103 55.803 -0.070 0.000 0.847 131 Q CB -0.765 27.941 28.738 -0.053 0.000 0.903 131 Q HN 0.559 nan 8.270 nan 0.000 0.433 132 A N 1.103 123.829 122.820 -0.157 0.000 1.908 132 A HA -0.123 4.197 4.320 0.000 0.000 0.218 132 A C 2.322 179.753 177.584 -0.255 0.000 1.181 132 A CA 2.044 53.958 52.037 -0.205 0.000 0.627 132 A CB -0.690 18.154 19.000 -0.259 0.000 0.818 132 A HN 0.364 nan 8.150 nan 0.000 0.445 133 A N -0.250 122.374 122.820 -0.328 0.000 1.877 133 A HA -0.150 4.170 4.320 0.000 0.000 0.216 133 A C 2.098 179.547 177.584 -0.225 0.000 1.186 133 A CA 1.808 53.649 52.037 -0.326 0.000 0.620 133 A CB -0.430 18.338 19.000 -0.386 0.000 0.822 133 A HN 0.534 nan 8.150 nan 0.000 0.443 134 K N -0.249 120.046 120.400 -0.174 0.000 2.211 134 K HA -0.023 4.297 4.320 0.000 0.000 0.203 134 K C 0.591 177.118 176.600 -0.121 0.000 1.050 134 K CA 1.061 57.264 56.287 -0.141 0.000 0.945 134 K CB -0.044 32.394 32.500 -0.102 0.000 0.732 134 K HN 0.363 nan 8.250 nan 0.000 0.451 135 N N 0.781 119.408 118.700 -0.121 0.000 2.251 135 N HA 0.041 4.781 4.740 0.000 0.000 0.217 135 N C -0.730 174.712 175.510 -0.114 0.000 1.124 135 N CA 0.068 53.056 53.050 -0.103 0.000 0.843 135 N CB 0.795 39.230 38.487 -0.085 0.000 1.024 135 N HN -0.123 nan 8.380 nan 0.000 0.501 136 V N 1.641 121.471 119.914 -0.139 0.000 2.529 136 V HA -0.037 4.083 4.120 0.000 0.000 0.292 136 V C 0.856 176.867 176.094 -0.139 0.000 1.028 136 V CA -0.038 62.174 62.300 -0.147 0.000 1.074 136 V CB 0.795 32.512 31.823 -0.178 0.000 0.958 136 V HN 0.203 nan 8.190 nan 0.000 0.481 137 E N 4.290 124.411 120.200 -0.131 0.000 2.194 137 E HA 0.489 4.839 4.350 0.000 0.000 0.284 137 E C 0.768 177.269 176.600 -0.165 0.000 1.035 137 E CA 0.639 56.964 56.400 -0.125 0.000 0.836 137 E CB 0.563 30.202 29.700 -0.102 0.000 1.070 137 E HN 0.955 nan 8.360 nan 0.000 0.401 138 G N 2.496 111.191 108.800 -0.174 0.000 2.509 138 G HA2 -0.279 3.681 3.960 0.000 0.000 0.259 138 G HA3 -0.279 3.681 3.960 0.000 0.000 0.259 138 G C -0.139 174.554 174.900 -0.345 0.000 1.169 138 G CA -0.174 44.781 45.100 -0.242 0.000 0.953 138 G HN 1.131 nan 8.290 nan 0.000 0.563 139 V N -1.198 118.382 119.914 -0.557 0.000 2.713 139 V HA 1.022 5.142 4.120 0.000 0.000 0.307 139 V C 0.904 176.520 176.094 -0.796 0.000 1.052 139 V CA 0.824 62.590 62.300 -0.891 0.000 0.967 139 V CB 0.926 31.717 31.823 -1.720 0.000 1.019 139 V HN 2.848 nan 8.190 nan 0.000 0.459 140 G N 1.652 110.052 108.800 -0.668 0.000 2.452 140 G HA2 0.399 4.359 3.960 0.000 0.000 0.224 140 G HA3 0.399 4.359 3.960 0.000 0.000 0.224 140 G C -2.363 172.400 174.900 -0.228 0.000 1.208 140 G CA -0.444 44.539 45.100 -0.195 0.000 0.946 140 G HN 0.906 nan 8.290 nan 0.000 0.481 141 W N -0.097 121.122 121.300 -0.134 0.000 3.107 141 W HA 0.770 5.430 4.660 0.000 0.000 0.331 141 W C 0.022 176.381 176.519 -0.267 0.000 1.204 141 W CA -0.244 56.989 57.345 -0.186 0.000 1.184 141 W CB 2.210 31.579 29.460 -0.152 0.000 1.421 141 W HN 0.934 nan 8.180 nan 0.000 0.544 142 A N 3.217 125.948 122.820 -0.149 0.000 2.305 142 A HA 0.914 5.234 4.320 0.000 0.000 0.322 142 A C -0.784 176.684 177.584 -0.193 0.000 1.187 142 A CA -0.695 51.105 52.037 -0.396 0.000 0.825 142 A CB 0.330 18.745 19.000 -0.975 0.000 1.164 142 A HN 0.699 nan 8.150 nan 0.000 0.498 143 I N -0.016 120.516 120.570 -0.064 0.000 2.730 143 I HA 0.749 4.919 4.170 0.000 0.000 0.298 143 I C -1.203 175.140 176.117 0.378 0.000 1.089 143 I CA -1.177 60.255 61.300 0.219 0.000 1.041 143 I CB 1.961 40.044 38.000 0.138 0.000 1.235 143 I HN 0.483 nan 8.210 nan 0.000 0.423 144 L N 6.841 128.401 121.223 0.562 0.000 2.272 144 L HA 0.735 5.075 4.340 0.000 0.000 0.289 144 L C -0.410 176.662 176.870 0.336 0.000 1.032 144 L CA -0.326 54.826 54.840 0.520 0.000 0.810 144 L CB 1.473 43.903 42.059 0.619 0.000 1.205 144 L HN 0.639 nan 8.230 nan 0.000 0.422 145 V N 2.691 122.770 119.914 0.275 0.000 2.919 145 V HA 0.552 4.673 4.120 0.000 0.000 0.316 145 V C -1.138 175.083 176.094 0.212 0.000 1.077 145 V CA -0.915 61.510 62.300 0.209 0.000 0.977 145 V CB 1.531 33.439 31.823 0.142 0.000 1.039 145 V HN 0.738 nan 8.190 nan 0.000 0.441 146 Y N 1.599 121.944 120.300 0.074 0.000 2.335 146 Y HA 0.541 5.091 4.550 0.000 0.000 0.339 146 Y C 0.274 176.183 175.900 0.015 0.000 0.987 146 Y CA -0.356 57.767 58.100 0.037 0.000 1.140 146 Y CB 1.268 39.757 38.460 0.048 0.000 1.173 146 Y HN 0.894 nan 8.280 nan 0.000 0.486 147 E N 9.163 129.098 120.200 -0.443 0.000 2.044 147 E HA 0.180 4.530 4.350 0.000 0.000 0.282 147 E C -2.108 174.185 176.600 -0.512 0.000 1.031 147 E CA -2.292 53.904 56.400 -0.341 0.000 0.824 147 E CB 1.380 30.921 29.700 -0.264 0.000 1.076 147 E HN 0.517 nan 8.360 nan 0.000 0.395 148 P HA -0.102 nan 4.420 nan 0.000 0.229 148 P C 1.394 178.653 177.300 -0.069 0.000 1.160 148 P CA 0.233 63.284 63.100 -0.081 0.000 0.777 148 P CB 0.461 32.227 31.700 0.111 0.000 0.814 149 L N 0.565 121.735 121.223 -0.088 0.000 2.005 149 L HA -0.013 4.327 4.340 0.000 0.000 0.207 149 L C 1.784 178.619 176.870 -0.058 0.000 1.072 149 L CA 2.046 56.855 54.840 -0.051 0.000 0.744 149 L CB -0.835 41.198 42.059 -0.043 0.000 0.895 149 L HN -0.205 nan 8.230 nan 0.000 0.433 150 E N -0.018 120.121 120.200 -0.102 0.000 2.548 150 E HA 0.091 4.441 4.350 0.000 0.000 0.206 150 E C -0.520 176.012 176.600 -0.114 0.000 1.005 150 E CA 0.031 56.383 56.400 -0.080 0.000 0.951 150 E CB 0.272 29.931 29.700 -0.069 0.000 1.035 150 E HN 0.479 nan 8.360 nan 0.000 0.470 151 E N 1.395 121.458 120.200 -0.228 0.000 2.252 151 E HA -0.234 4.116 4.350 0.000 0.000 0.199 151 E C -0.116 176.306 176.600 -0.298 0.000 1.352 151 E CA 0.438 56.660 56.400 -0.297 0.000 0.682 151 E CB -1.513 28.233 29.700 0.075 0.000 1.142 151 E HN 0.410 nan 8.360 nan 0.000 0.367 152 Q N -0.315 119.116 119.800 -0.615 0.000 2.416 152 Q HA 0.671 5.011 4.340 0.000 0.000 0.281 152 Q C -0.722 174.824 176.000 -0.757 0.000 1.067 152 Q CA -1.121 54.169 55.803 -0.856 0.000 0.809 152 Q CB 1.491 29.713 28.738 -0.860 0.000 1.418 152 Q HN 0.188 nan 8.270 nan 0.000 0.411 153 L N 2.326 123.012 121.223 -0.895 0.000 2.380 153 L HA 0.454 4.794 4.340 0.000 0.000 0.273 153 L C -0.515 176.247 176.870 -0.180 0.000 1.138 153 L CA -0.320 54.377 54.840 -0.237 0.000 0.832 153 L CB 0.376 42.528 42.059 0.154 0.000 1.124 153 L HN 0.527 nan 8.230 nan 0.000 0.454 154 L N 4.166 125.438 121.223 0.081 0.000 2.409 154 L HA 0.562 4.902 4.340 0.000 0.000 0.262 154 L C -0.624 176.444 176.870 0.330 0.000 0.992 154 L CA -0.602 54.338 54.840 0.166 0.000 0.817 154 L CB 2.792 44.869 42.059 0.030 0.000 1.350 154 L HN 0.447 nan 8.230 nan 0.000 0.411 155 I N 2.812 123.601 120.570 0.365 0.000 2.359 155 I HA 0.455 4.625 4.170 0.000 0.000 0.294 155 I C -0.650 175.537 176.117 0.116 0.000 0.987 155 I CA -0.306 61.161 61.300 0.278 0.000 1.225 155 I CB 1.436 39.596 38.000 0.266 0.000 1.366 155 I HN 0.304 nan 8.210 nan 0.000 0.466 156 L N 5.810 127.064 121.223 0.052 0.000 2.370 156 L HA 0.476 4.816 4.340 0.000 0.000 0.266 156 L C -0.576 176.244 176.870 -0.083 0.000 1.002 156 L CA -0.796 54.035 54.840 -0.014 0.000 0.818 156 L CB 2.057 44.111 42.059 -0.009 0.000 1.325 156 L HN 0.516 nan 8.230 nan 0.000 0.418 157 Q N 2.488 122.229 119.800 -0.098 0.000 2.243 157 Q HA 0.522 4.863 4.340 0.000 0.000 0.252 157 Q C -1.059 174.868 176.000 -0.122 0.000 0.909 157 Q CA -0.629 55.102 55.803 -0.119 0.000 0.922 157 Q CB 2.336 31.005 28.738 -0.115 0.000 1.215 157 Q HN 0.289 nan 8.270 nan 0.000 0.427 158 I N 2.208 122.718 120.570 -0.100 0.000 2.433 158 I HA 0.297 4.467 4.170 0.000 0.000 0.292 158 I C 0.051 176.150 176.117 -0.030 0.000 1.001 158 I CA -0.510 60.713 61.300 -0.128 0.000 1.119 158 I CB 1.629 39.517 38.000 -0.187 0.000 1.289 158 I HN 0.598 nan 8.210 nan 0.000 0.438 159 E N 5.567 125.731 120.200 -0.059 0.000 2.204 159 E HA 0.414 4.764 4.350 0.000 0.000 0.276 159 E C -0.086 176.515 176.600 0.002 0.000 0.974 159 E CA -0.661 55.698 56.400 -0.068 0.000 0.815 159 E CB 1.859 31.501 29.700 -0.096 0.000 1.119 159 E HN 0.381 nan 8.360 nan 0.000 0.393 160 K N 0.409 120.769 120.400 -0.066 0.000 1.779 160 K HA -0.343 3.977 4.320 0.000 0.000 0.128 160 K C 0.825 177.619 176.600 0.323 0.000 1.288 160 K CA 1.926 58.285 56.287 0.120 0.000 0.398 160 K CB -0.729 31.942 32.500 0.286 0.000 0.609 160 K HN 0.729 nan 8.250 nan 0.000 0.874 161 H N 0.435 119.739 119.070 0.389 0.000 2.827 161 H HA 0.122 4.678 4.556 0.000 0.000 0.269 161 H C 1.033 176.398 175.328 0.062 0.000 1.031 161 H CA 0.430 56.548 56.048 0.117 0.000 1.202 161 H CB 0.239 29.814 29.762 -0.312 0.000 1.511 161 H HN 0.470 nan 8.280 nan 0.000 0.517 162 N N 0.498 119.319 118.700 0.201 0.000 2.118 162 N HA 0.047 4.787 4.740 0.000 0.000 0.226 162 N C -0.592 175.006 175.510 0.146 0.000 1.305 162 N CA -0.009 53.172 53.050 0.218 0.000 0.890 162 N CB 0.524 39.125 38.487 0.190 0.000 1.118 162 N HN 0.131 nan 8.380 nan 0.000 0.511 163 L N 1.355 122.599 121.223 0.035 0.000 2.272 163 L HA 0.488 4.828 4.340 0.000 0.000 0.289 163 L C 0.491 177.294 176.870 -0.112 0.000 1.032 163 L CA -0.354 54.479 54.840 -0.011 0.000 0.810 163 L CB 1.032 43.087 42.059 -0.006 0.000 1.205 163 L HN -0.027 nan 8.230 nan 0.000 0.422 164 M N 0.367 119.920 119.600 -0.078 0.000 3.065 164 M HA -0.144 4.337 4.480 0.000 0.000 0.227 164 M C -0.079 176.151 176.300 -0.118 0.000 0.543 164 M CA 0.271 55.516 55.300 -0.093 0.000 0.865 164 M CB -1.450 31.088 32.600 -0.103 0.000 3.075 164 M HN 0.668 nan 8.290 nan 0.000 0.318 165 H N 0.634 119.691 119.070 -0.021 0.000 2.852 165 H HA 0.430 4.987 4.556 0.000 0.000 0.362 165 H C 0.519 175.835 175.328 -0.019 0.000 1.122 165 H CA 1.164 57.194 56.048 -0.030 0.000 1.419 165 H CB 0.689 30.424 29.762 -0.044 0.000 1.401 165 H HN 0.435 nan 8.280 nan 0.000 0.609 166 A N 2.158 125.054 122.820 0.126 0.000 2.269 166 A HA 0.488 4.808 4.320 0.000 0.000 0.302 166 A C 0.446 178.061 177.584 0.052 0.000 1.266 166 A CA -0.277 51.797 52.037 0.062 0.000 0.894 166 A CB -0.050 18.971 19.000 0.035 0.000 1.147 166 A HN 0.818 nan 8.150 nan 0.000 0.537 167 A N 3.436 126.278 122.820 0.036 0.000 2.580 167 A HA 0.370 4.690 4.320 0.000 0.000 0.244 167 A C 0.798 178.391 177.584 0.014 0.000 1.045 167 A CA 0.972 53.021 52.037 0.020 0.000 0.761 167 A CB -0.288 18.723 19.000 0.017 0.000 0.962 167 A HN 1.086 nan 8.150 nan 0.000 0.512 168 D N -1.094 119.311 120.400 0.009 0.000 2.439 168 D HA -0.181 4.459 4.640 0.000 0.000 0.172 168 D C 0.532 176.850 176.300 0.030 0.000 1.026 168 D CA 1.941 55.951 54.000 0.016 0.000 1.043 168 D CB -1.864 38.947 40.800 0.020 0.000 1.098 168 D HN 1.297 nan 8.370 nan 0.000 0.467 169 A N 0.547 123.384 122.820 0.030 0.000 2.445 169 A HA 0.373 4.693 4.320 0.000 0.000 0.242 169 A C 0.519 178.143 177.584 0.066 0.000 1.075 169 A CA 0.294 52.362 52.037 0.052 0.000 0.777 169 A CB 0.463 19.491 19.000 0.047 0.000 1.013 169 A HN 0.016 nan 8.150 nan 0.000 0.493 170 Q N 1.158 121.029 119.800 0.118 0.000 2.314 170 Q HA 0.366 4.706 4.340 0.000 0.000 0.259 170 Q C -0.651 175.418 176.000 0.115 0.000 0.951 170 Q CA -0.476 55.389 55.803 0.103 0.000 0.909 170 Q CB 1.533 30.344 28.738 0.123 0.000 1.236 170 Q HN 0.450 nan 8.270 nan 0.000 0.444 171 V N 5.189 125.143 119.914 0.068 0.000 2.470 171 V HA 0.043 4.163 4.120 0.000 0.000 0.276 171 V C 1.397 177.552 176.094 0.102 0.000 1.040 171 V CA 0.364 62.713 62.300 0.082 0.000 1.008 171 V CB 0.191 32.021 31.823 0.012 0.000 0.990 171 V HN 0.710 nan 8.190 nan 0.000 0.477 172 L N 4.781 126.098 121.223 0.157 0.000 2.388 172 L HA 0.384 4.724 4.340 0.000 0.000 0.209 172 L C 0.144 177.111 176.870 0.162 0.000 1.061 172 L CA 0.516 55.449 54.840 0.155 0.000 0.834 172 L CB 0.224 42.396 42.059 0.189 0.000 1.029 172 L HN 0.455 nan 8.230 nan 0.000 0.473 173 L N 0.228 121.586 121.223 0.225 0.000 2.464 173 L HA 0.801 5.141 4.340 0.000 0.000 0.266 173 L C -1.292 175.799 176.870 0.369 0.000 0.965 173 L CA -0.529 54.462 54.840 0.251 0.000 0.833 173 L CB 1.818 44.002 42.059 0.209 0.000 1.296 173 L HN -0.057 nan 8.230 nan 0.000 0.405 174 A N 4.451 127.508 122.820 0.395 0.000 2.374 174 A HA 0.782 5.102 4.320 0.000 0.000 0.305 174 A C -2.024 175.857 177.584 0.495 0.000 1.053 174 A CA -0.455 51.836 52.037 0.424 0.000 0.726 174 A CB 1.479 20.618 19.000 0.231 0.000 1.229 174 A HN 0.766 nan 8.150 nan 0.000 0.431 175 L N 2.075 123.438 121.223 0.233 0.000 2.343 175 L HA 0.553 4.893 4.340 0.000 0.000 0.278 175 L C -0.891 175.721 176.870 -0.431 0.000 0.996 175 L CA -0.319 54.318 54.840 -0.338 0.000 0.831 175 L CB 1.532 43.038 42.059 -0.922 0.000 1.232 175 L HN 0.664 nan 8.230 nan 0.000 0.413 176 D N 3.489 123.320 120.400 -0.947 0.000 2.317 176 D HA 0.227 4.867 4.640 0.000 0.000 0.252 176 D C 0.532 176.457 176.300 -0.626 0.000 1.174 176 D CA 0.066 53.175 54.000 -1.485 0.000 0.866 176 D CB 1.335 40.950 40.800 -1.976 0.000 1.127 176 D HN 0.427 nan 8.370 nan 0.000 0.467 177 V N 1.550 121.157 119.914 -0.511 0.000 3.085 177 V HA 0.375 4.495 4.120 0.000 0.000 0.345 177 V C 0.192 176.205 176.094 -0.135 0.000 1.397 177 V CA -1.031 61.178 62.300 -0.153 0.000 1.165 177 V CB -1.136 30.593 31.823 -0.157 0.000 1.153 177 V HN 0.275 nan 8.190 nan 0.000 0.495 178 W N 1.724 122.665 121.300 -0.598 0.000 2.209 178 W HA 0.232 4.892 4.660 0.000 0.000 0.344 178 W C 1.633 177.732 176.519 -0.701 0.000 1.285 178 W CA 0.461 57.404 57.345 -0.670 0.000 1.267 178 W CB 0.296 29.133 29.460 -1.037 0.000 1.167 178 W HN 0.309 nan 8.180 nan 0.000 0.574 179 E N 0.585 120.506 120.200 -0.465 0.000 2.118 179 E HA -0.286 4.064 4.350 0.000 0.000 0.195 179 E C 1.952 178.131 176.600 -0.702 0.000 0.992 179 E CA 1.680 57.645 56.400 -0.725 0.000 0.804 179 E CB -0.328 29.121 29.700 -0.418 0.000 0.741 179 E HN 0.661 nan 8.360 nan 0.000 0.458 180 H N -0.624 118.231 119.070 -0.357 0.000 2.545 180 H HA 0.156 4.712 4.556 0.000 0.000 0.282 180 H C 1.726 176.750 175.328 -0.506 0.000 1.020 180 H CA 0.718 56.526 56.048 -0.400 0.000 1.243 180 H CB 0.022 29.439 29.762 -0.575 0.000 1.377 180 H HN 0.105 nan 8.280 nan 0.000 0.581 181 A N 0.918 123.421 122.820 -0.529 0.000 2.119 181 A HA -0.056 4.264 4.320 0.000 0.000 0.216 181 A C 1.453 178.851 177.584 -0.309 0.000 1.152 181 A CA 0.951 52.757 52.037 -0.385 0.000 0.708 181 A CB -0.538 18.287 19.000 -0.292 0.000 0.805 181 A HN 0.764 nan 8.150 nan 0.000 0.460 182 Y N -7.496 112.567 120.300 -0.396 0.000 2.491 182 Y HA 0.321 4.871 4.550 0.000 0.000 0.276 182 Y C 1.553 177.454 175.900 0.001 0.000 1.041 182 Y CA -0.458 57.430 58.100 -0.354 0.000 1.191 182 Y CB -0.262 37.623 38.460 -0.959 0.000 1.365 182 Y HN 0.003 nan 8.280 nan 0.000 0.566 183 Y N 1.765 121.825 120.300 -0.400 0.000 2.207 183 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 183 Y C 2.058 177.958 175.900 0.000 0.000 1.156 183 Y CA 2.180 60.169 58.100 -0.184 0.000 1.182 183 Y CB -0.113 38.174 38.460 -0.289 0.000 0.979 183 Y HN 0.217 nan 8.280 nan 0.000 0.521 184 L N -0.321 120.994 121.223 0.154 0.000 2.127 184 L HA -0.271 4.069 4.340 0.000 0.000 0.211 184 L C 2.478 179.377 176.870 0.048 0.000 1.089 184 L CA 1.912 56.821 54.840 0.116 0.000 0.757 184 L CB -0.355 41.765 42.059 0.101 0.000 0.899 184 L HN 0.350 nan 8.230 nan 0.000 0.434 185 Q N -1.475 118.354 119.800 0.048 0.000 2.387 185 Q HA -0.074 4.266 4.340 0.000 0.000 0.212 185 Q C 1.635 177.505 176.000 -0.217 0.000 0.925 185 Q CA 0.624 56.376 55.803 -0.086 0.000 0.901 185 Q CB 0.249 28.934 28.738 -0.088 0.000 1.020 185 Q HN 0.451 nan 8.270 nan 0.000 0.545 186 Y N 0.846 121.163 120.300 0.028 0.000 2.449 186 Y HA 0.161 4.711 4.550 0.000 0.000 0.254 186 Y C 0.500 176.322 175.900 -0.129 0.000 1.140 186 Y CA -0.239 57.872 58.100 0.019 0.000 1.272 186 Y CB 0.672 39.202 38.460 0.117 0.000 1.114 186 Y HN -0.048 nan 8.280 nan 0.000 0.525 187 K N 0.117 120.367 120.400 -0.249 0.000 1.867 187 K HA -0.336 3.984 4.320 0.000 0.000 0.140 187 K C 0.830 176.899 176.600 -0.885 0.000 1.408 187 K CA 1.543 57.292 56.287 -0.896 0.000 0.461 187 K CB -1.629 30.618 32.500 -0.421 0.000 0.594 187 K HN 0.474 nan 8.250 nan 0.000 0.888 188 N N 2.304 120.726 118.700 -0.464 0.000 2.550 188 N HA -0.119 4.622 4.740 0.000 0.000 0.186 188 N C 0.189 175.736 175.510 0.062 0.000 1.110 188 N CA 0.906 53.946 53.050 -0.016 0.000 0.912 188 N CB -0.178 38.358 38.487 0.083 0.000 0.968 188 N HN 0.378 nan 8.380 nan 0.000 0.448 189 D N 1.769 122.182 120.400 0.022 0.000 2.608 189 D HA 0.051 4.692 4.640 0.000 0.000 0.224 189 D C 1.207 177.433 176.300 -0.123 0.000 1.123 189 D CA -0.266 53.740 54.000 0.010 0.000 1.030 189 D CB 0.034 40.880 40.800 0.077 0.000 1.093 189 D HN 0.193 nan 8.370 nan 0.000 0.497 190 R N 1.383 121.700 120.500 -0.304 0.000 2.120 190 R HA -0.109 4.231 4.340 0.000 0.000 0.234 190 R C 1.873 177.957 176.300 -0.360 0.000 1.123 190 R CA 1.460 57.141 56.100 -0.699 0.000 0.975 190 R CB -0.194 29.753 30.300 -0.589 0.000 0.866 190 R HN 0.405 nan 8.270 nan 0.000 0.446 191 G N -0.381 108.306 108.800 -0.188 0.000 2.440 191 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 191 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 191 G C 1.415 176.267 174.900 -0.079 0.000 1.154 191 G CA 0.946 45.982 45.100 -0.108 0.000 0.767 191 G HN 0.340 nan 8.290 nan 0.000 0.552 192 S N -0.467 115.208 115.700 -0.043 0.000 2.387 192 S HA -0.066 4.404 4.470 0.000 0.000 0.226 192 S C 1.914 176.436 174.600 -0.129 0.000 1.026 192 S CA 1.000 59.228 58.200 0.046 0.000 0.972 192 S CB -0.361 62.979 63.200 0.233 0.000 0.814 192 S HN 0.556 nan 8.310 nan 0.000 0.477 193 Y N 2.690 122.571 120.300 -0.699 0.000 2.145 193 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 193 Y C 2.105 177.768 175.900 -0.394 0.000 1.145 193 Y CA 1.180 58.627 58.100 -1.088 0.000 1.148 193 Y CB -0.837 36.935 38.460 -1.146 0.000 0.981 193 Y HN 0.017 nan 8.280 nan 0.000 0.507 194 V N 1.003 120.597 119.914 -0.534 0.000 2.332 194 V HA -0.312 3.808 4.120 0.000 0.000 0.248 194 V C 2.079 178.132 176.094 -0.069 0.000 1.055 194 V CA 2.322 64.353 62.300 -0.448 0.000 1.038 194 V CB -0.714 30.964 31.823 -0.243 0.000 0.651 194 V HN 0.411 nan 8.190 nan 0.000 0.450 195 D N -0.198 120.243 120.400 0.068 0.000 2.144 195 D HA -0.120 4.520 4.640 0.000 0.000 0.200 195 D C 2.061 178.543 176.300 0.303 0.000 0.978 195 D CA 1.025 55.197 54.000 0.286 0.000 0.833 195 D CB -0.377 40.524 40.800 0.169 0.000 0.961 195 D HN 0.316 nan 8.370 nan 0.000 0.470 196 N N -0.410 118.392 118.700 0.170 0.000 2.331 196 N HA -0.101 4.639 4.740 0.000 0.000 0.180 196 N C 1.394 176.961 175.510 0.096 0.000 1.019 196 N CA 0.300 53.479 53.050 0.215 0.000 0.881 196 N CB -0.263 38.473 38.487 0.416 0.000 0.972 196 N HN 0.303 nan 8.380 nan 0.000 0.435 197 W N 0.127 121.289 121.300 -0.229 0.000 2.392 197 W HA -0.134 4.526 4.660 0.000 0.000 0.279 197 W C 1.108 177.422 176.519 -0.342 0.000 1.225 197 W CA 0.933 58.066 57.345 -0.353 0.000 1.233 197 W CB -0.624 28.454 29.460 -0.637 0.000 1.122 197 W HN 0.102 nan 8.180 nan 0.000 0.561 198 W N 0.664 121.863 121.300 -0.169 0.000 2.364 198 W HA -0.178 4.483 4.660 0.000 0.000 0.281 198 W C 1.922 178.210 176.519 -0.385 0.000 1.219 198 W CA 1.610 58.764 57.345 -0.318 0.000 1.220 198 W CB -1.035 28.418 29.460 -0.013 0.000 1.127 198 W HN -0.077 nan 8.180 nan 0.000 0.556 199 N N -0.312 118.236 118.700 -0.253 0.000 2.520 199 N HA -0.109 4.631 4.740 0.000 0.000 0.185 199 N C 1.381 176.609 175.510 -0.469 0.000 1.068 199 N CA 1.457 54.228 53.050 -0.465 0.000 0.911 199 N CB -0.102 37.722 38.487 -1.106 0.000 0.961 199 N HN 0.132 nan 8.380 nan 0.000 0.446 200 V N -3.655 115.954 119.914 -0.508 0.000 3.477 200 V HA 0.307 4.427 4.120 0.000 0.000 0.297 200 V C 0.348 176.093 176.094 -0.581 0.000 1.433 200 V CA -0.424 61.614 62.300 -0.436 0.000 1.052 200 V CB -0.260 31.388 31.823 -0.292 0.000 0.895 200 V HN -0.203 nan 8.190 nan 0.000 0.438 201 V N 2.983 122.407 119.914 -0.817 0.000 2.540 201 V HA 0.018 4.138 4.120 0.000 0.000 0.297 201 V C 0.785 176.428 176.094 -0.751 0.000 1.024 201 V CA 0.688 62.379 62.300 -1.014 0.000 1.105 201 V CB 0.141 31.127 31.823 -1.395 0.000 0.938 201 V HN 0.746 nan 8.190 nan 0.000 0.482 202 N N 3.928 122.289 118.700 -0.565 0.000 2.602 202 N HA 0.116 4.856 4.740 0.000 0.000 0.238 202 N C 0.577 175.916 175.510 -0.284 0.000 1.084 202 N CA -0.469 52.397 53.050 -0.306 0.000 0.952 202 N CB 0.266 38.667 38.487 -0.143 0.000 1.244 202 N HN 0.750 nan 8.380 nan 0.000 0.512 203 W N 1.830 123.086 121.300 -0.074 0.000 2.425 203 W HA -0.087 4.573 4.660 0.000 0.000 0.277 203 W C 1.561 178.056 176.519 -0.041 0.000 1.231 203 W CA -0.140 57.168 57.345 -0.062 0.000 1.248 203 W CB 0.233 29.636 29.460 -0.096 0.000 1.117 203 W HN 0.525 nan 8.180 nan 0.000 0.568 204 D N -0.068 120.422 120.400 0.150 0.000 2.117 204 D HA -0.216 4.425 4.640 0.000 0.000 0.197 204 D C 1.492 177.833 176.300 0.069 0.000 0.987 204 D CA 1.858 55.913 54.000 0.091 0.000 0.829 204 D CB -0.645 40.190 40.800 0.057 0.000 0.961 204 D HN 0.241 nan 8.370 nan 0.000 0.460 205 D N -0.200 120.226 120.400 0.044 0.000 2.097 205 D HA -0.110 4.530 4.640 0.000 0.000 0.197 205 D C 2.015 178.346 176.300 0.051 0.000 0.984 205 D CA 0.820 54.842 54.000 0.036 0.000 0.826 205 D CB 0.198 41.010 40.800 0.019 0.000 0.973 205 D HN -0.081 nan 8.370 nan 0.000 0.460 206 V N 0.423 120.373 119.914 0.060 0.000 2.332 206 V HA -0.223 3.897 4.120 0.000 0.000 0.248 206 V C 2.401 178.574 176.094 0.131 0.000 1.055 206 V CA 2.090 64.457 62.300 0.112 0.000 1.038 206 V CB -0.774 31.156 31.823 0.179 0.000 0.651 206 V HN 0.288 nan 8.190 nan 0.000 0.450 207 E N 0.718 121.001 120.200 0.138 0.000 2.077 207 E HA -0.223 4.127 4.350 0.000 0.000 0.193 207 E C 2.297 178.928 176.600 0.052 0.000 0.989 207 E CA 1.576 58.032 56.400 0.092 0.000 0.800 207 E CB -0.271 29.477 29.700 0.080 0.000 0.746 207 E HN 0.507 nan 8.360 nan 0.000 0.452 208 R N -0.198 120.330 120.500 0.047 0.000 2.081 208 R HA -0.038 4.302 4.340 0.000 0.000 0.235 208 R C 2.641 178.953 176.300 0.019 0.000 1.131 208 R CA 1.667 57.784 56.100 0.028 0.000 0.960 208 R CB -0.259 30.058 30.300 0.029 0.000 0.856 208 R HN 0.144 nan 8.270 nan 0.000 0.436 209 R N 0.327 120.846 120.500 0.032 0.000 2.073 209 R HA -0.135 4.205 4.340 0.000 0.000 0.234 209 R C 2.320 178.621 176.300 0.003 0.000 1.134 209 R CA 1.213 57.329 56.100 0.026 0.000 0.952 209 R CB -0.518 29.811 30.300 0.049 0.000 0.850 209 R HN 0.116 nan 8.270 nan 0.000 0.433 210 L N 1.321 122.554 121.223 0.016 0.000 2.046 210 L HA -0.191 4.149 4.340 0.000 0.000 0.208 210 L C 2.180 178.996 176.870 -0.090 0.000 1.077 210 L CA 1.777 56.601 54.840 -0.027 0.000 0.747 210 L CB -0.402 41.677 42.059 0.034 0.000 0.896 210 L HN 0.124 nan 8.230 nan 0.000 0.432 211 Q N 0.094 119.867 119.800 -0.045 0.000 2.061 211 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 211 Q C 2.257 178.212 176.000 -0.074 0.000 0.984 211 Q CA 1.910 57.683 55.803 -0.051 0.000 0.846 211 Q CB -0.295 28.430 28.738 -0.021 0.000 0.902 211 Q HN 0.610 nan 8.270 nan 0.000 0.421 212 K N 0.214 120.577 120.400 -0.062 0.000 2.026 212 K HA -0.074 4.247 4.320 0.000 0.000 0.208 212 K C 2.133 178.666 176.600 -0.112 0.000 1.048 212 K CA 1.130 57.381 56.287 -0.061 0.000 0.929 212 K CB -0.190 32.291 32.500 -0.031 0.000 0.713 212 K HN 0.134 nan 8.250 nan 0.000 0.439 213 A N 1.674 124.386 122.820 -0.179 0.000 1.908 213 A HA -0.142 4.178 4.320 0.000 0.000 0.218 213 A C 2.143 179.357 177.584 -0.616 0.000 1.181 213 A CA 1.288 53.115 52.037 -0.350 0.000 0.627 213 A CB -0.695 18.059 19.000 -0.409 0.000 0.818 213 A HN 0.174 nan 8.150 nan 0.000 0.445 214 L N -0.175 120.727 121.223 -0.536 0.000 2.191 214 L HA -0.145 4.195 4.340 0.000 0.000 0.212 214 L C 1.330 178.111 176.870 -0.149 0.000 1.103 214 L CA 0.854 55.468 54.840 -0.376 0.000 0.769 214 L CB -0.451 41.495 42.059 -0.188 0.000 0.908 214 L HN 0.395 nan 8.230 nan 0.000 0.438 215 N N 0.255 118.886 118.700 -0.115 0.000 2.370 215 N HA 0.041 4.781 4.740 0.000 0.000 0.198 215 N C 1.191 176.690 175.510 -0.019 0.000 1.156 215 N CA 0.915 53.938 53.050 -0.045 0.000 0.839 215 N CB 0.708 39.174 38.487 -0.035 0.000 0.989 215 N HN 0.382 nan 8.380 nan 0.000 0.468 216 G N 1.027 109.815 108.800 -0.019 0.000 2.147 216 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 216 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 216 G C -0.102 174.814 174.900 0.027 0.000 1.005 216 G CA 0.012 45.135 45.100 0.038 0.000 0.713 216 G HN 0.393 nan 8.290 nan 0.000 0.515 217 Q N -1.089 118.710 119.800 -0.001 0.000 2.297 217 Q HA 0.694 5.034 4.340 0.000 0.000 0.269 217 Q C 0.599 176.605 176.000 0.009 0.000 1.051 217 Q CA -1.116 54.690 55.803 0.004 0.000 0.869 217 Q CB 1.681 30.414 28.738 -0.008 0.000 1.346 217 Q HN 0.372 nan 8.270 nan 0.000 0.457 218 I N 1.310 121.889 120.570 0.014 0.000 2.618 218 I HA 0.016 4.186 4.170 0.000 0.000 0.284 218 I C 0.326 176.448 176.117 0.008 0.000 1.146 218 I CA 0.270 61.579 61.300 0.016 0.000 1.425 218 I CB 0.729 38.737 38.000 0.014 0.000 1.383 218 I HN 0.661 nan 8.210 nan 0.000 0.562 219 A N 8.116 130.943 122.820 0.011 0.000 3.181 219 A HA 0.583 4.903 4.320 0.000 0.000 0.293 219 A C 0.001 177.591 177.584 0.009 0.000 1.346 219 A CA -0.236 51.806 52.037 0.008 0.000 1.018 219 A CB -0.404 18.605 19.000 0.014 0.000 1.093 219 A HN 0.643 nan 8.150 nan 0.000 0.629 220 L N -1.108 120.119 121.223 0.007 0.000 2.293 220 L HA 0.514 4.854 4.340 0.000 0.000 0.264 220 L C -0.043 176.836 176.870 0.014 0.000 1.029 220 L CA -1.420 53.425 54.840 0.008 0.000 0.897 220 L CB 0.602 42.662 42.059 0.002 0.000 1.497 220 L HN 0.188 nan 8.230 nan 0.000 0.495 221 K N 1.381 121.793 120.400 0.019 0.000 3.689 221 K HA -0.167 4.153 4.320 0.000 0.000 0.276 221 K C -0.602 176.009 176.600 0.018 0.000 0.932 221 K CA 0.551 56.850 56.287 0.021 0.000 0.758 221 K CB -2.087 30.424 32.500 0.019 0.000 1.500 221 K HN 0.421 nan 8.250 nan 0.000 0.448 222 L N 0.000 121.235 121.223 0.021 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.851 54.840 0.018 0.000 0.813 222 L CB 0.000 42.073 42.059 0.023 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502