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 3nac_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIG LYLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ GNTLSYTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 0.001 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N 2.117 122.685 120.570 -0.003 0.000 2.297 2 I HA 0.241 4.334 4.170 -0.128 0.000 0.291 2 I C 0.067 176.192 176.117 0.013 0.000 1.033 2 I CA -0.615 60.690 61.300 0.008 0.000 1.253 2 I CB 1.048 39.052 38.000 0.007 0.000 1.396 2 I HN 0.021 nan 8.210 nan 0.000 0.476 3 Q N 6.876 126.691 119.800 0.025 0.000 2.267 3 Q HA 0.435 4.698 4.340 -0.128 0.000 0.255 3 Q C -0.485 175.540 176.000 0.042 0.000 0.923 3 Q CA -0.311 55.513 55.803 0.035 0.000 0.925 3 Q CB 1.881 30.642 28.738 0.039 0.000 1.195 3 Q HN 0.453 nan 8.270 nan 0.000 0.417 4 M N 1.936 121.563 119.600 0.046 0.000 2.205 4 M HA 0.354 4.757 4.480 -0.128 0.000 0.344 4 M C -0.397 175.949 176.300 0.077 0.000 1.085 4 M CA -0.407 54.923 55.300 0.049 0.000 1.001 4 M CB 1.298 33.911 32.600 0.021 0.000 1.626 4 M HN 0.290 nan 8.290 nan 0.000 0.442 5 T N 3.561 118.167 114.554 0.086 0.000 2.791 5 T HA 0.460 4.733 4.350 -0.128 0.000 0.288 5 T C -0.034 174.738 174.700 0.120 0.000 0.999 5 T CA -0.580 61.579 62.100 0.098 0.000 0.952 5 T CB 1.293 70.213 68.868 0.086 0.000 0.938 5 T HN 0.492 nan 8.240 nan 0.000 0.444 6 Q N 1.873 121.753 119.800 0.134 0.000 2.222 6 Q HA 0.690 4.953 4.340 -0.128 0.000 0.252 6 Q C -0.260 175.825 176.000 0.142 0.000 0.926 6 Q CA -0.720 55.184 55.803 0.169 0.000 0.899 6 Q CB 1.472 30.326 28.738 0.193 0.000 1.250 6 Q HN 0.803 nan 8.270 nan 0.000 0.441 7 S N 0.933 116.722 115.700 0.149 0.000 2.546 7 S HA 0.691 5.084 4.470 -0.128 0.000 0.274 7 S C -2.802 171.860 174.600 0.104 0.000 1.121 7 S CA -1.446 56.820 58.200 0.110 0.000 0.887 7 S CB 2.022 65.275 63.200 0.089 0.000 1.094 7 S HN 0.335 nan 8.310 nan 0.000 0.474 8 P HA 0.257 nan 4.420 nan 0.000 0.277 8 P C 0.937 178.284 177.300 0.078 0.000 1.271 8 P CA -0.460 62.683 63.100 0.071 0.000 0.795 8 P CB 0.736 32.471 31.700 0.059 0.000 1.101 9 S N -1.089 114.652 115.700 0.068 0.000 2.461 9 S HA 0.028 4.421 4.470 -0.128 0.000 0.228 9 S C 0.754 175.395 174.600 0.067 0.000 1.005 9 S CA 0.719 58.958 58.200 0.066 0.000 0.942 9 S CB -0.754 62.481 63.200 0.058 0.000 0.776 9 S HN 0.724 nan 8.310 nan 0.000 0.514 10 S N 0.290 116.032 115.700 0.070 0.000 2.570 10 S HA 0.738 5.131 4.470 -0.128 0.000 0.270 10 S C -1.313 173.340 174.600 0.088 0.000 1.149 10 S CA -0.899 57.352 58.200 0.085 0.000 0.837 10 S CB 1.510 64.758 63.200 0.081 0.000 1.124 10 S HN 0.996 nan 8.310 nan 0.000 0.465 11 L N -1.660 119.630 121.223 0.112 0.000 2.518 11 L HA 0.942 5.205 4.340 -0.128 0.000 0.257 11 L C -0.932 176.033 176.870 0.158 0.000 0.980 11 L CA -0.682 54.224 54.840 0.111 0.000 0.837 11 L CB 1.691 43.798 42.059 0.081 0.000 1.410 11 L HN 0.595 nan 8.230 nan 0.000 0.410 12 S N 0.716 116.514 115.700 0.164 0.000 2.454 12 S HA 0.972 5.365 4.470 -0.128 0.000 0.306 12 S C -0.332 174.381 174.600 0.188 0.000 1.100 12 S CA -0.044 58.286 58.200 0.217 0.000 1.087 12 S CB 1.484 64.844 63.200 0.268 0.000 1.019 12 S HN 1.106 nan 8.310 nan 0.000 0.480 13 A N 2.290 125.257 122.820 0.244 0.000 2.566 13 A HA 0.872 5.115 4.320 -0.128 0.000 0.292 13 A C -0.593 177.151 177.584 0.265 0.000 1.112 13 A CA -0.744 51.411 52.037 0.196 0.000 0.707 13 A CB 1.419 20.491 19.000 0.119 0.000 1.302 13 A HN 0.619 nan 8.150 nan 0.000 0.409 14 S N -0.451 115.347 115.700 0.163 0.000 2.593 14 S HA 0.539 4.932 4.470 -0.128 0.000 0.297 14 S C -0.047 174.644 174.600 0.152 0.000 1.112 14 S CA -0.588 57.712 58.200 0.166 0.000 1.043 14 S CB 1.589 64.831 63.200 0.071 0.000 1.054 14 S HN 0.725 nan 8.310 nan 0.000 0.516 15 V N 2.266 122.292 119.914 0.187 0.000 2.617 15 V HA 0.341 4.384 4.120 -0.128 0.000 0.304 15 V C 1.467 177.572 176.094 0.018 0.000 1.040 15 V CA 1.872 64.226 62.300 0.090 0.000 1.149 15 V CB -0.036 31.854 31.823 0.112 0.000 0.914 15 V HN 1.308 nan 8.190 nan 0.000 0.487 16 G N 3.862 112.642 108.800 -0.033 0.000 2.232 16 G HA2 -0.175 3.708 3.960 -0.128 0.000 0.226 16 G HA3 -0.175 3.708 3.960 -0.128 0.000 0.226 16 G C -0.024 174.840 174.900 -0.061 0.000 0.996 16 G CA -0.001 45.072 45.100 -0.045 0.000 0.626 16 G HN 0.656 nan 8.290 nan 0.000 0.509 17 D N 0.316 120.681 120.400 -0.059 0.000 2.362 17 D HA 0.438 5.001 4.640 -0.128 0.000 0.242 17 D C 0.817 177.053 176.300 -0.107 0.000 1.132 17 D CA -0.114 53.847 54.000 -0.064 0.000 0.907 17 D CB 0.666 41.441 40.800 -0.042 0.000 1.195 17 D HN 0.435 nan 8.370 nan 0.000 0.429 18 R N 1.308 121.749 120.500 -0.098 0.000 2.196 18 R HA 0.383 4.646 4.340 -0.128 0.000 0.340 18 R C -1.314 174.910 176.300 -0.126 0.000 1.043 18 R CA -0.487 55.538 56.100 -0.125 0.000 0.883 18 R CB 0.315 30.553 30.300 -0.102 0.000 1.078 18 R HN 0.125 nan 8.270 nan 0.000 0.462 19 V N 4.248 124.057 119.914 -0.174 0.000 2.483 19 V HA 0.386 4.429 4.120 -0.128 0.000 0.295 19 V C -0.006 175.973 176.094 -0.192 0.000 1.035 19 V CA -0.523 61.676 62.300 -0.169 0.000 0.896 19 V CB 1.860 33.560 31.823 -0.206 0.000 0.986 19 V HN 0.956 nan 8.190 nan 0.000 0.447 20 T N 3.084 117.551 114.554 -0.145 0.000 2.848 20 T HA 0.809 5.082 4.350 -0.128 0.000 0.285 20 T C -0.888 173.741 174.700 -0.118 0.000 0.995 20 T CA -0.518 61.493 62.100 -0.148 0.000 0.970 20 T CB 1.356 70.165 68.868 -0.099 0.000 0.976 20 T HN 0.325 nan 8.240 nan 0.000 0.441 21 I N 3.043 123.516 120.570 -0.161 0.000 2.509 21 I HA 0.524 4.617 4.170 -0.128 0.000 0.293 21 I C 0.431 176.572 176.117 0.040 0.000 1.020 21 I CA -0.868 60.391 61.300 -0.068 0.000 1.088 21 I CB 2.590 40.515 38.000 -0.124 0.000 1.267 21 I HN 0.937 nan 8.210 nan 0.000 0.430 22 T N 1.694 116.352 114.554 0.173 0.000 2.888 22 T HA 0.598 4.871 4.350 -0.128 0.000 0.284 22 T C -0.823 174.112 174.700 0.393 0.000 1.017 22 T CA -0.712 61.550 62.100 0.270 0.000 1.022 22 T CB 1.741 70.707 68.868 0.163 0.000 1.013 22 T HN 0.656 nan 8.240 nan 0.000 0.465 23 c N 2.890 121.758 118.600 0.446 0.000 2.482 23 c HA 0.812 5.305 4.570 -0.128 0.000 0.317 23 c C -0.427 173.845 174.090 0.304 0.000 1.197 23 c CA -0.673 55.845 56.329 0.316 0.000 1.432 23 c CB 0.719 43.311 42.510 0.137 0.000 2.062 23 c HN 1.168 nan 8.230 nan 0.000 0.471 24 R N 3.982 124.606 120.500 0.207 0.000 2.561 24 R HA 0.743 5.006 4.340 -0.128 0.000 0.297 24 R C -0.632 175.758 176.300 0.150 0.000 0.969 24 R CA -0.178 56.038 56.100 0.194 0.000 0.879 24 R CB 1.591 31.970 30.300 0.131 0.000 1.178 24 R HN 0.890 nan 8.270 nan 0.000 0.445 25 A N 1.908 124.832 122.820 0.173 0.000 2.303 25 A HA 0.269 4.512 4.320 -0.128 0.000 0.317 25 A C 0.916 178.555 177.584 0.092 0.000 1.149 25 A CA -0.317 51.790 52.037 0.117 0.000 0.822 25 A CB 1.174 20.255 19.000 0.135 0.000 1.131 25 A HN 0.955 nan 8.150 nan 0.000 0.493 26 S N 0.557 116.296 115.700 0.066 0.000 2.507 26 S HA 0.008 4.401 4.470 -0.128 0.000 0.235 26 S C 0.543 175.173 174.600 0.050 0.000 0.988 26 S CA 1.076 59.307 58.200 0.052 0.000 0.944 26 S CB -0.595 62.629 63.200 0.041 0.000 0.762 26 S HN 0.980 nan 8.310 nan 0.000 0.526 27 Q N -0.779 119.056 119.800 0.059 0.000 2.687 27 Q HA 0.535 4.798 4.340 -0.128 0.000 0.295 27 Q C -1.019 175.027 176.000 0.077 0.000 0.920 27 Q CA -0.923 54.913 55.803 0.056 0.000 0.766 27 Q CB 0.760 29.524 28.738 0.044 0.000 1.467 27 Q HN -0.014 nan 8.270 nan 0.000 0.415 28 S N 0.305 116.047 115.700 0.070 0.000 2.552 28 S HA 0.199 4.592 4.470 -0.128 0.000 0.289 28 S C 0.652 175.318 174.600 0.110 0.000 1.304 28 S CA -0.092 58.161 58.200 0.087 0.000 1.063 28 S CB -0.162 63.072 63.200 0.057 0.000 0.848 28 S HN 0.593 nan 8.310 nan 0.000 0.499 29 I N 2.158 122.821 120.570 0.156 0.000 4.102 29 I HA 0.488 4.581 4.170 -0.128 0.000 0.325 29 I C 1.028 177.209 176.117 0.108 0.000 1.471 29 I CA -0.231 61.163 61.300 0.155 0.000 1.133 29 I CB -0.510 37.561 38.000 0.119 0.000 1.184 29 I HN 0.843 nan 8.210 nan 0.000 0.451 30 G N 3.164 112.000 108.800 0.060 0.000 2.629 30 G HA2 -0.337 3.546 3.960 -0.128 0.000 0.313 30 G HA3 -0.337 3.546 3.960 -0.128 0.000 0.313 30 G C 0.393 175.275 174.900 -0.031 0.000 1.217 30 G CA 0.748 45.793 45.100 -0.090 0.000 0.994 30 G HN 0.363 nan 8.290 nan 0.000 0.549 31 L N 0.357 121.375 121.223 -0.341 0.000 2.667 31 L HA 0.307 4.570 4.340 -0.128 0.000 0.232 31 L C 0.484 177.282 176.870 -0.120 0.000 1.138 31 L CA -0.172 54.600 54.840 -0.114 0.000 0.921 31 L CB 0.192 42.163 42.059 -0.147 0.000 1.180 31 L HN 0.400 nan 8.230 nan 0.000 0.487 32 Y N 1.418 121.741 120.300 0.037 0.000 2.851 32 Y HA 0.324 4.797 4.550 -0.129 0.000 0.369 32 Y C -0.003 175.790 175.900 -0.177 0.000 1.226 32 Y CA -0.699 57.380 58.100 -0.035 0.000 1.949 32 Y CB -0.433 38.026 38.460 -0.002 0.000 2.059 32 Y HN 0.035 nan 8.280 nan 0.000 0.420 33 L N 0.971 122.097 121.223 -0.161 0.000 2.381 33 L HA 0.939 5.202 4.340 -0.128 0.000 0.268 33 L C -0.653 176.069 176.870 -0.247 0.000 0.997 33 L CA -0.764 53.837 54.840 -0.399 0.000 0.818 33 L CB 1.686 43.168 42.059 -0.962 0.000 1.310 33 L HN 0.209 nan 8.230 nan 0.000 0.416 34 A N 3.096 125.746 122.820 -0.283 0.000 2.423 34 A HA 0.841 5.084 4.320 -0.128 0.000 0.304 34 A C -2.072 175.311 177.584 -0.336 0.000 1.104 34 A CA -0.482 51.443 52.037 -0.187 0.000 0.757 34 A CB 0.900 19.845 19.000 -0.092 0.000 1.313 34 A HN 0.715 nan 8.150 nan 0.000 0.423 35 W N -0.279 120.914 121.300 -0.178 0.000 2.785 35 W HA 0.674 5.256 4.660 -0.129 0.000 0.333 35 W C -1.316 175.034 176.519 -0.281 0.000 1.062 35 W CA 0.021 57.338 57.345 -0.048 0.000 1.233 35 W CB 1.704 31.181 29.460 0.028 0.000 1.413 35 W HN 0.614 nan 8.180 nan 0.000 0.489 36 Y N 1.055 121.630 120.300 0.458 0.000 2.499 36 Y HA 0.385 4.858 4.550 -0.128 0.000 0.347 36 Y C -0.081 175.982 175.900 0.273 0.000 0.987 36 Y CA -1.362 56.918 58.100 0.299 0.000 1.044 36 Y CB 2.207 40.818 38.460 0.252 0.000 1.245 36 Y HN 0.294 nan 8.280 nan 0.000 0.461 37 Q N 2.471 122.397 119.800 0.209 0.000 2.309 37 Q HA 0.456 4.719 4.340 -0.128 0.000 0.264 37 Q C -1.545 174.440 176.000 -0.025 0.000 1.008 37 Q CA -0.829 54.900 55.803 -0.123 0.000 0.853 37 Q CB 2.037 30.644 28.738 -0.217 0.000 1.314 37 Q HN 0.816 nan 8.270 nan 0.000 0.448 38 Q N 2.914 122.666 119.800 -0.080 0.000 2.305 38 Q HA 0.405 4.668 4.340 -0.128 0.000 0.271 38 Q C -1.648 174.334 176.000 -0.029 0.000 1.046 38 Q CA -0.601 55.207 55.803 0.009 0.000 0.798 38 Q CB 1.843 30.658 28.738 0.127 0.000 1.286 38 Q HN 0.537 nan 8.270 nan 0.000 0.435 39 K N 3.333 123.729 120.400 -0.008 0.000 2.156 39 K HA 0.524 4.766 4.320 -0.128 0.000 0.250 39 K C -2.573 174.041 176.600 0.023 0.000 0.955 39 K CA -2.115 54.179 56.287 0.010 0.000 0.855 39 K CB 1.358 33.868 32.500 0.017 0.000 1.101 39 K HN 0.404 nan 8.250 nan 0.000 0.434 40 P HA -0.108 nan 4.420 nan 0.000 0.261 40 P C 0.564 177.876 177.300 0.020 0.000 1.173 40 P CA 1.179 64.297 63.100 0.031 0.000 0.760 40 P CB 0.301 32.023 31.700 0.036 0.000 0.783 41 G N 1.563 110.371 108.800 0.014 0.000 2.189 41 G HA2 -0.286 3.597 3.960 -0.128 0.000 0.267 41 G HA3 -0.286 3.597 3.960 -0.128 0.000 0.267 41 G C 0.147 175.046 174.900 -0.001 0.000 0.975 41 G CA 0.454 45.557 45.100 0.005 0.000 0.644 41 G HN 0.521 nan 8.290 nan 0.000 0.537 42 K N 0.270 120.670 120.400 0.001 0.000 2.238 42 K HA 0.829 5.072 4.320 -0.128 0.000 0.239 42 K C 0.547 177.138 176.600 -0.014 0.000 0.987 42 K CA 0.149 56.434 56.287 -0.004 0.000 0.857 42 K CB 1.591 34.093 32.500 0.003 0.000 1.154 42 K HN 0.616 nan 8.250 nan 0.000 0.439 43 A N 2.177 124.986 122.820 -0.018 0.000 2.386 43 A HA 0.415 4.658 4.320 -0.128 0.000 0.248 43 A C -2.183 175.391 177.584 -0.017 0.000 1.082 43 A CA -1.071 50.947 52.037 -0.033 0.000 0.789 43 A CB -0.486 18.497 19.000 -0.028 0.000 1.025 43 A HN 0.450 nan 8.150 nan 0.000 0.490 44 P HA 0.214 nan 4.420 nan 0.000 0.270 44 P C -0.621 176.739 177.300 0.100 0.000 1.223 44 P CA -0.031 63.085 63.100 0.027 0.000 0.785 44 P CB 0.428 32.086 31.700 -0.069 0.000 0.923 45 K N 2.046 122.547 120.400 0.168 0.000 2.397 45 K HA 0.400 4.643 4.320 -0.128 0.000 0.253 45 K C -1.134 175.583 176.600 0.195 0.000 0.932 45 K CA -0.977 55.396 56.287 0.143 0.000 0.795 45 K CB 0.993 33.517 32.500 0.041 0.000 1.159 45 K HN 0.249 nan 8.250 nan 0.000 0.424 46 L N 5.690 127.002 121.223 0.147 0.000 2.410 46 L HA 0.170 4.433 4.340 -0.128 0.000 0.273 46 L C -0.112 176.681 176.870 -0.127 0.000 1.152 46 L CA 0.522 55.289 54.840 -0.121 0.000 0.855 46 L CB 0.518 42.541 42.059 -0.060 0.000 1.129 46 L HN 0.889 nan 8.230 nan 0.000 0.463 47 L N 5.033 126.147 121.223 -0.181 0.000 2.515 47 L HA 0.345 4.608 4.340 -0.128 0.000 0.202 47 L C -0.061 176.787 176.870 -0.036 0.000 1.056 47 L CA 0.002 54.758 54.840 -0.139 0.000 0.847 47 L CB 0.165 42.110 42.059 -0.190 0.000 1.131 47 L HN 0.436 nan 8.230 nan 0.000 0.484 48 I N -0.444 120.138 120.570 0.019 0.000 2.686 48 I HA 0.306 4.399 4.170 -0.128 0.000 0.295 48 I C -1.233 174.951 176.117 0.111 0.000 1.114 48 I CA -0.624 60.721 61.300 0.074 0.000 1.038 48 I CB 2.038 40.146 38.000 0.180 0.000 1.238 48 I HN 0.018 nan 8.210 nan 0.000 0.420 49 Y N 2.085 122.398 120.300 0.021 0.000 2.605 49 Y HA 0.784 5.257 4.550 -0.129 0.000 0.343 49 Y C 0.514 176.447 175.900 0.055 0.000 1.036 49 Y CA -1.298 56.806 58.100 0.006 0.000 1.065 49 Y CB 1.280 39.730 38.460 -0.017 0.000 1.288 49 Y HN 0.776 nan 8.280 nan 0.000 0.481 50 A N 0.889 123.825 122.820 0.192 0.000 2.745 50 A HA 0.061 4.304 4.320 -0.128 0.000 0.296 50 A C 1.582 179.196 177.584 0.050 0.000 1.500 50 A CA 2.191 54.315 52.037 0.145 0.000 0.766 50 A CB -2.243 16.861 19.000 0.173 0.000 1.030 50 A HN 2.814 nan 8.150 nan 0.000 0.489 51 A N -3.494 119.370 122.820 0.073 0.000 2.617 51 A HA -0.269 3.974 4.320 -0.128 0.000 0.236 51 A C 1.859 179.541 177.584 0.164 0.000 0.551 51 A CA 2.414 54.560 52.037 0.182 0.000 1.144 51 A CB -1.947 17.233 19.000 0.300 0.000 1.384 51 A HN 2.000 nan 8.150 nan 0.000 0.694 52 S N -1.171 114.545 115.700 0.027 0.000 2.787 52 S HA 0.360 4.753 4.470 -0.128 0.000 0.255 52 S C 0.289 174.815 174.600 -0.124 0.000 1.051 52 S CA 0.541 58.733 58.200 -0.015 0.000 1.124 52 S CB 0.614 63.814 63.200 -0.001 0.000 1.104 52 S HN 0.717 nan 8.310 nan 0.000 0.623 53 S N 2.307 117.823 115.700 -0.307 0.000 2.489 53 S HA 0.405 4.798 4.470 -0.128 0.000 0.277 53 S C -0.369 173.956 174.600 -0.457 0.000 1.230 53 S CA -0.367 57.524 58.200 -0.514 0.000 1.053 53 S CB 0.755 63.332 63.200 -1.037 0.000 0.955 53 S HN 0.371 nan 8.310 nan 0.000 0.488 54 L N 3.572 124.679 121.223 -0.193 0.000 2.319 54 L HA 0.237 4.499 4.340 -0.128 0.000 0.280 54 L C 0.440 177.349 176.870 0.064 0.000 1.099 54 L CA -0.487 54.326 54.840 -0.045 0.000 0.828 54 L CB 1.056 43.118 42.059 0.004 0.000 1.150 54 L HN 0.658 nan 8.230 nan 0.000 0.442 55 Q N 3.367 123.244 119.800 0.129 0.000 2.330 55 Q HA -0.021 4.242 4.340 -0.128 0.000 0.279 55 Q C 0.065 176.128 176.000 0.106 0.000 1.024 55 Q CA 0.468 56.386 55.803 0.192 0.000 0.900 55 Q CB 0.909 29.715 28.738 0.114 0.000 1.221 55 Q HN 0.613 nan 8.270 nan 0.000 0.396 56 S N 3.213 118.975 115.700 0.103 0.000 2.626 56 S HA 0.288 4.681 4.470 -0.128 0.000 0.303 56 S C 1.029 175.654 174.600 0.041 0.000 1.256 56 S CA 1.092 59.330 58.200 0.063 0.000 1.069 56 S CB -0.625 62.604 63.200 0.049 0.000 0.807 56 S HN 1.343 nan 8.310 nan 0.000 0.500 57 G N 2.836 111.659 108.800 0.038 0.000 2.195 57 G HA2 -0.226 3.656 3.960 -0.128 0.000 0.246 57 G HA3 -0.226 3.656 3.960 -0.128 0.000 0.246 57 G C 0.101 175.019 174.900 0.031 0.000 0.984 57 G CA 0.048 45.166 45.100 0.031 0.000 0.633 57 G HN 1.098 nan 8.290 nan 0.000 0.525 58 V N 2.544 122.475 119.914 0.029 0.000 2.546 58 V HA 0.476 4.519 4.120 -0.128 0.000 0.284 58 V C -1.347 174.801 176.094 0.091 0.000 1.050 58 V CA -1.398 60.915 62.300 0.022 0.000 0.981 58 V CB 1.329 33.128 31.823 -0.041 0.000 0.990 58 V HN 0.148 nan 8.190 nan 0.000 0.474 59 P HA 0.055 nan 4.420 nan 0.000 0.266 59 P C 0.725 178.148 177.300 0.204 0.000 1.195 59 P CA 0.057 63.270 63.100 0.188 0.000 0.768 59 P CB 0.479 32.329 31.700 0.251 0.000 0.838 60 S N 2.741 118.500 115.700 0.099 0.000 2.555 60 S HA -0.122 4.271 4.470 -0.128 0.000 0.230 60 S C 1.434 176.044 174.600 0.017 0.000 0.978 60 S CA 0.101 58.338 58.200 0.062 0.000 0.934 60 S CB -0.664 62.551 63.200 0.025 0.000 0.766 60 S HN 0.540 nan 8.310 nan 0.000 0.533 61 R N -0.118 120.365 120.500 -0.028 0.000 2.237 61 R HA 0.109 4.372 4.340 -0.128 0.000 0.219 61 R C -0.428 175.694 176.300 -0.298 0.000 1.080 61 R CA 0.398 56.387 56.100 -0.185 0.000 0.995 61 R CB -0.608 29.527 30.300 -0.274 0.000 0.875 61 R HN 0.407 nan 8.270 nan 0.000 0.462 62 F N 2.116 122.016 119.950 -0.084 0.000 2.420 62 F HA 0.274 4.724 4.527 -0.129 0.000 0.352 62 F C 0.470 176.201 175.800 -0.114 0.000 1.108 62 F CA -0.181 57.750 58.000 -0.116 0.000 1.162 62 F CB 1.556 40.508 39.000 -0.080 0.000 1.118 62 F HN 0.099 nan 8.300 nan 0.000 0.510 63 S N 1.641 117.338 115.700 -0.005 0.000 2.556 63 S HA 0.924 5.317 4.470 -0.128 0.000 0.271 63 S C -0.726 173.822 174.600 -0.087 0.000 1.135 63 S CA -0.812 57.367 58.200 -0.036 0.000 0.858 63 S CB 1.768 64.936 63.200 -0.054 0.000 1.114 63 S HN 0.903 nan 8.310 nan 0.000 0.468 64 G N 0.380 109.158 108.800 -0.038 0.000 2.519 64 G HA2 0.754 4.637 3.960 -0.128 0.000 0.307 64 G HA3 0.754 4.637 3.960 -0.128 0.000 0.307 64 G C -0.757 174.183 174.900 0.066 0.000 1.266 64 G CA -0.516 44.587 45.100 0.005 0.000 0.970 64 G HN 1.548 nan 8.290 nan 0.000 0.481 65 S N -0.954 114.821 115.700 0.125 0.000 2.651 65 S HA 0.969 5.362 4.470 -0.128 0.000 0.279 65 S C 0.020 174.717 174.600 0.162 0.000 1.148 65 S CA -0.091 58.172 58.200 0.105 0.000 0.837 65 S CB 1.741 64.956 63.200 0.026 0.000 1.138 65 S HN 2.631 nan 8.310 nan 0.000 0.478 66 G N -0.047 108.768 108.800 0.024 0.000 2.479 66 G HA2 0.454 4.337 3.960 -0.128 0.000 0.686 66 G HA3 0.454 4.337 3.960 -0.128 0.000 0.686 66 G C -0.581 174.136 174.900 -0.306 0.000 1.295 66 G CA 0.040 45.004 45.100 -0.227 0.000 0.922 66 G HN 2.429 nan 8.290 nan 0.000 0.582 67 S N -1.493 113.778 115.700 -0.715 0.000 2.611 67 S HA 0.911 5.304 4.470 -0.128 0.000 0.270 67 S C 1.087 175.423 174.600 -0.440 0.000 1.131 67 S CA 0.706 58.678 58.200 -0.381 0.000 0.826 67 S CB 1.181 64.304 63.200 -0.129 0.000 1.095 67 S HN 3.161 nan 8.310 nan 0.000 0.461 68 G N 1.590 110.339 108.800 -0.084 0.000 2.950 68 G HA2 -0.323 3.560 3.960 -0.128 0.000 0.299 68 G HA3 -0.323 3.560 3.960 -0.128 0.000 0.299 68 G C 0.869 175.817 174.900 0.080 0.000 1.310 68 G CA 1.524 46.611 45.100 -0.022 0.000 0.994 68 G HN 2.330 nan 8.290 nan 0.000 0.575 69 T N -2.557 111.970 114.554 -0.045 0.000 3.004 69 T HA 0.455 4.728 4.350 -0.128 0.000 0.266 69 T C -0.133 174.595 174.700 0.046 0.000 0.986 69 T CA 1.015 63.178 62.100 0.104 0.000 0.902 69 T CB 0.825 69.732 68.868 0.064 0.000 1.118 69 T HN 0.429 nan 8.240 nan 0.000 0.522 70 D N 0.967 121.173 120.400 -0.324 0.000 2.492 70 D HA 0.630 5.193 4.640 -0.128 0.000 0.248 70 D C -1.304 174.658 176.300 -0.562 0.000 1.101 70 D CA -0.295 53.564 54.000 -0.236 0.000 0.840 70 D CB 1.413 42.117 40.800 -0.161 0.000 1.209 70 D HN 0.224 nan 8.370 nan 0.000 0.524 71 F N 0.117 120.144 119.950 0.128 0.000 2.599 71 F HA 0.522 4.972 4.527 -0.129 0.000 0.311 71 F C 0.426 176.392 175.800 0.278 0.000 1.076 71 F CA -0.821 57.302 58.000 0.205 0.000 0.937 71 F CB 2.311 41.464 39.000 0.254 0.000 1.282 71 F HN 0.032 nan 8.300 nan 0.000 0.460 72 T N 0.289 115.095 114.554 0.419 0.000 2.916 72 T HA 0.690 4.963 4.350 -0.128 0.000 0.298 72 T C -1.651 173.011 174.700 -0.063 0.000 1.031 72 T CA -0.729 61.485 62.100 0.190 0.000 0.993 72 T CB 1.704 70.600 68.868 0.047 0.000 1.045 72 T HN 0.609 nan 8.240 nan 0.000 0.454 73 L N 2.460 123.349 121.223 -0.557 0.000 2.295 73 L HA 0.745 5.008 4.340 -0.128 0.000 0.285 73 L C -0.442 176.129 176.870 -0.499 0.000 1.035 73 L CA 0.172 54.472 54.840 -0.900 0.000 0.806 73 L CB 1.689 42.667 42.059 -1.803 0.000 1.214 73 L HN 0.940 nan 8.230 nan 0.000 0.426 74 T N 6.527 120.870 114.554 -0.352 0.000 2.792 74 T HA 0.591 4.864 4.350 -0.128 0.000 0.280 74 T C -0.263 174.245 174.700 -0.320 0.000 0.990 74 T CA -0.122 61.810 62.100 -0.280 0.000 0.960 74 T CB 0.824 69.579 68.868 -0.189 0.000 0.939 74 T HN 0.433 nan 8.240 nan 0.000 0.439 75 I N 2.383 122.725 120.570 -0.381 0.000 2.354 75 I HA 0.264 4.357 4.170 -0.128 0.000 0.286 75 I C 0.969 176.864 176.117 -0.369 0.000 1.007 75 I CA -0.416 60.573 61.300 -0.519 0.000 1.167 75 I CB 1.696 39.312 38.000 -0.640 0.000 1.320 75 I HN 0.586 nan 8.210 nan 0.000 0.458 76 S N 2.512 118.018 115.700 -0.323 0.000 2.501 76 S HA 0.001 4.394 4.470 -0.128 0.000 0.220 76 S C 0.845 175.334 174.600 -0.184 0.000 0.997 76 S CA 0.404 58.476 58.200 -0.214 0.000 0.919 76 S CB 0.133 63.233 63.200 -0.166 0.000 0.778 76 S HN 0.671 nan 8.310 nan 0.000 0.523 77 S N 1.298 116.868 115.700 -0.216 0.000 2.356 77 S HA 0.355 4.748 4.470 -0.128 0.000 0.171 77 S C -0.726 173.757 174.600 -0.195 0.000 1.399 77 S CA -0.665 57.436 58.200 -0.165 0.000 1.225 77 S CB -0.143 62.984 63.200 -0.122 0.000 1.271 77 S HN 0.235 nan 8.310 nan 0.000 0.427 78 L N 4.002 125.094 121.223 -0.217 0.000 2.578 78 L HA 0.287 4.550 4.340 -0.128 0.000 0.279 78 L C 0.089 176.832 176.870 -0.212 0.000 1.227 78 L CA 1.315 55.988 54.840 -0.279 0.000 0.900 78 L CB 0.453 42.328 42.059 -0.306 0.000 1.144 78 L HN 0.567 nan 8.230 nan 0.000 0.496 79 Q N 5.780 125.449 119.800 -0.219 0.000 2.297 79 Q HA 0.391 4.654 4.340 -0.128 0.000 0.268 79 Q C -1.805 174.151 176.000 -0.072 0.000 1.045 79 Q CA -2.030 53.714 55.803 -0.099 0.000 0.861 79 Q CB 1.031 29.739 28.738 -0.050 0.000 1.344 79 Q HN 0.365 nan 8.270 nan 0.000 0.452 80 P HA -0.199 nan 4.420 nan 0.000 0.217 80 P C 0.821 178.270 177.300 0.248 0.000 1.148 80 P CA 1.443 64.705 63.100 0.271 0.000 0.828 80 P CB 0.321 32.129 31.700 0.179 0.000 0.783 81 E N -0.882 119.395 120.200 0.127 0.000 2.511 81 E HA -0.117 4.156 4.350 -0.128 0.000 0.196 81 E C 0.406 177.086 176.600 0.133 0.000 1.066 81 E CA 0.865 57.343 56.400 0.130 0.000 0.871 81 E CB -0.694 29.069 29.700 0.105 0.000 0.863 81 E HN 0.280 nan 8.360 nan 0.000 0.520 82 D N 0.414 120.843 120.400 0.048 0.000 2.350 82 D HA 0.065 4.628 4.640 -0.128 0.000 0.213 82 D C -0.272 176.052 176.300 0.041 0.000 1.031 82 D CA 0.016 54.066 54.000 0.083 0.000 0.861 82 D CB -0.219 40.543 40.800 -0.064 0.000 0.926 82 D HN 0.102 nan 8.370 nan 0.000 0.520 83 F N 1.460 121.507 119.950 0.161 0.000 2.541 83 F HA 0.399 4.850 4.527 -0.128 0.000 0.378 83 F C 0.992 176.857 175.800 0.110 0.000 1.068 83 F CA -0.148 57.938 58.000 0.142 0.000 1.199 83 F CB 0.434 39.485 39.000 0.084 0.000 1.091 83 F HN -0.143 nan 8.300 nan 0.000 0.555 84 A N 1.791 124.760 122.820 0.249 0.000 2.415 84 A HA 0.658 4.901 4.320 -0.128 0.000 0.294 84 A C -0.995 176.571 177.584 -0.030 0.000 1.019 84 A CA -0.946 51.108 52.037 0.028 0.000 0.603 84 A CB 0.474 19.365 19.000 -0.182 0.000 1.382 84 A HN 0.384 nan 8.150 nan 0.000 0.483 85 T N 0.833 115.284 114.554 -0.172 0.000 2.824 85 T HA 0.661 4.934 4.350 -0.128 0.000 0.280 85 T C -1.407 173.048 174.700 -0.409 0.000 0.995 85 T CA 0.270 62.265 62.100 -0.176 0.000 1.009 85 T CB 0.430 69.219 68.868 -0.131 0.000 0.955 85 T HN 0.369 nan 8.240 nan 0.000 0.452 86 Y N 1.282 121.523 120.300 -0.098 0.000 2.393 86 Y HA 0.580 5.053 4.550 -0.128 0.000 0.341 86 Y C -0.690 175.191 175.900 -0.033 0.000 0.988 86 Y CA -1.046 57.095 58.100 0.068 0.000 1.078 86 Y CB 1.374 39.938 38.460 0.172 0.000 1.203 86 Y HN 0.576 nan 8.280 nan 0.000 0.453 87 Y N 1.398 121.997 120.300 0.499 0.000 2.425 87 Y HA 0.526 4.998 4.550 -0.129 0.000 0.344 87 Y C 0.044 176.165 175.900 0.368 0.000 0.969 87 Y CA -1.433 56.902 58.100 0.391 0.000 1.052 87 Y CB 1.411 40.030 38.460 0.265 0.000 1.215 87 Y HN 0.784 nan 8.280 nan 0.000 0.451 88 c N 1.841 120.529 118.600 0.148 0.000 2.382 88 c HA 0.778 5.271 4.570 -0.128 0.000 0.363 88 c C -0.476 173.580 174.090 -0.056 0.000 1.213 88 c CA -0.588 55.483 56.329 -0.430 0.000 2.363 88 c CB 1.303 43.186 42.510 -1.045 0.000 2.397 88 c HN 0.872 nan 8.230 nan 0.000 0.573 89 Q N 1.708 121.379 119.800 -0.215 0.000 2.263 89 Q HA 0.368 4.631 4.340 -0.128 0.000 0.262 89 Q C -1.382 174.440 176.000 -0.296 0.000 0.984 89 Q CA -0.011 55.618 55.803 -0.290 0.000 0.813 89 Q CB 2.068 30.626 28.738 -0.300 0.000 1.299 89 Q HN 0.993 nan 8.270 nan 0.000 0.428 90 Q N 1.363 121.008 119.800 -0.259 0.000 2.259 90 Q HA 0.654 4.917 4.340 -0.128 0.000 0.249 90 Q C 0.175 176.135 176.000 -0.066 0.000 0.914 90 Q CA 0.011 55.715 55.803 -0.165 0.000 0.904 90 Q CB 1.379 30.053 28.738 -0.107 0.000 1.213 90 Q HN 0.676 nan 8.270 nan 0.000 0.428 91 G N 1.725 110.528 108.800 0.005 0.000 3.969 91 G HA2 -0.010 3.873 3.960 -0.128 0.000 0.291 91 G HA3 -0.010 3.873 3.960 -0.128 0.000 0.291 91 G C 0.419 175.349 174.900 0.050 0.000 1.016 91 G CA -0.155 44.986 45.100 0.069 0.000 0.819 91 G HN 0.654 nan 8.290 nan 0.000 0.493 92 N N 1.304 120.068 118.700 0.106 0.000 2.106 92 N HA -0.036 4.627 4.740 -0.128 0.000 0.188 92 N C 1.050 176.574 175.510 0.024 0.000 1.029 92 N CA 1.827 54.957 53.050 0.134 0.000 0.848 92 N CB 0.224 38.836 38.487 0.208 0.000 1.007 92 N HN 0.355 nan 8.380 nan 0.000 0.423 93 T N -2.780 111.779 114.554 0.008 0.000 2.889 93 T HA 0.449 4.722 4.350 -0.128 0.000 0.315 93 T C -0.758 173.858 174.700 -0.139 0.000 1.291 93 T CA -0.982 61.086 62.100 -0.053 0.000 1.028 93 T CB 0.839 69.687 68.868 -0.033 0.000 1.235 93 T HN -0.086 nan 8.240 nan 0.000 0.491 94 L N 2.491 123.572 121.223 -0.236 0.000 2.456 94 L HA 0.437 4.700 4.340 -0.128 0.000 0.272 94 L C 0.931 177.679 176.870 -0.204 0.000 1.189 94 L CA 0.531 55.156 54.840 -0.358 0.000 0.846 94 L CB 0.755 42.600 42.059 -0.356 0.000 1.111 94 L HN 0.874 nan 8.230 nan 0.000 0.475 95 S N 1.711 117.297 115.700 -0.189 0.000 2.584 95 S HA 0.356 4.749 4.470 -0.128 0.000 0.273 95 S C -0.643 173.814 174.600 -0.238 0.000 1.311 95 S CA -0.511 57.530 58.200 -0.266 0.000 1.034 95 S CB 0.225 63.341 63.200 -0.140 0.000 0.939 95 S HN 0.214 nan 8.310 nan 0.000 0.513 96 Y N 1.955 122.183 120.300 -0.121 0.000 2.702 96 Y HA 0.258 4.730 4.550 -0.129 0.000 0.336 96 Y C 1.513 177.268 175.900 -0.242 0.000 1.235 96 Y CA -0.412 57.562 58.100 -0.210 0.000 1.492 96 Y CB -0.283 38.015 38.460 -0.271 0.000 1.308 96 Y HN 0.628 nan 8.280 nan 0.000 0.589 97 T N 0.156 114.622 114.554 -0.146 0.000 2.900 97 T HA 0.752 5.025 4.350 -0.128 0.000 0.295 97 T C -1.021 173.510 174.700 -0.282 0.000 1.044 97 T CA -1.010 61.007 62.100 -0.139 0.000 0.995 97 T CB 1.219 70.068 68.868 -0.032 0.000 1.072 97 T HN 0.255 nan 8.240 nan 0.000 0.473 98 F N 0.547 120.496 119.950 -0.001 0.000 2.470 98 F HA 0.679 5.130 4.527 -0.128 0.000 0.329 98 F C 1.348 177.178 175.800 0.051 0.000 1.072 98 F CA -0.585 57.417 58.000 0.004 0.000 0.989 98 F CB 1.505 40.481 39.000 -0.040 0.000 1.193 98 F HN 1.000 nan 8.300 nan 0.000 0.481 99 G N 0.727 109.693 108.800 0.276 0.000 2.667 99 G HA2 0.190 4.073 3.960 -0.128 0.000 0.250 99 G HA3 0.190 4.073 3.960 -0.128 0.000 0.250 99 G C 0.477 175.574 174.900 0.329 0.000 1.212 99 G CA -0.442 44.797 45.100 0.230 0.000 0.874 99 G HN 0.658 nan 8.290 nan 0.000 0.561 100 Q N -0.004 119.940 119.800 0.239 0.000 2.451 100 Q HA 0.253 4.516 4.340 -0.128 0.000 0.206 100 Q C 0.768 176.901 176.000 0.222 0.000 0.947 100 Q CA 0.892 56.838 55.803 0.239 0.000 0.937 100 Q CB -0.334 28.495 28.738 0.152 0.000 1.025 100 Q HN 1.878 nan 8.270 nan 0.000 0.511 101 G N 0.118 108.979 108.800 0.103 0.000 2.697 101 G HA2 -0.100 3.783 3.960 -0.128 0.000 0.686 101 G HA3 -0.100 3.783 3.960 -0.128 0.000 0.686 101 G C -1.023 173.820 174.900 -0.095 0.000 1.179 101 G CA -0.335 44.583 45.100 -0.303 0.000 0.765 101 G HN 0.187 nan 8.290 nan 0.000 0.649 102 T N 1.729 116.239 114.554 -0.073 0.000 2.840 102 T HA 0.524 4.797 4.350 -0.128 0.000 0.287 102 T C 0.143 174.897 174.700 0.091 0.000 0.991 102 T CA -0.602 61.534 62.100 0.061 0.000 0.964 102 T CB 1.643 70.595 68.868 0.139 0.000 0.954 102 T HN 0.702 nan 8.240 nan 0.000 0.438 103 K N 3.291 123.744 120.400 0.089 0.000 2.248 103 K HA 0.489 4.732 4.320 -0.128 0.000 0.281 103 K C -0.724 175.990 176.600 0.190 0.000 1.054 103 K CA -0.507 55.856 56.287 0.127 0.000 0.903 103 K CB 0.553 33.115 32.500 0.105 0.000 1.077 103 K HN 0.330 nan 8.250 nan 0.000 0.474 104 V N 5.297 125.370 119.914 0.266 0.000 2.348 104 V HA 0.187 4.230 4.120 -0.128 0.000 0.270 104 V C -0.114 176.226 176.094 0.410 0.000 1.037 104 V CA -0.393 62.085 62.300 0.296 0.000 0.872 104 V CB 0.862 32.858 31.823 0.287 0.000 1.002 104 V HN 0.846 nan 8.190 nan 0.000 0.464 105 E N 3.815 124.238 120.200 0.372 0.000 2.264 105 E HA 0.588 4.861 4.350 -0.128 0.000 0.260 105 E C -0.913 175.840 176.600 0.256 0.000 0.961 105 E CA -1.056 55.532 56.400 0.314 0.000 0.834 105 E CB 2.493 32.352 29.700 0.264 0.000 1.230 105 E HN 0.502 nan 8.360 nan 0.000 0.412 106 I N 1.842 122.332 120.570 -0.133 0.000 2.352 106 I HA 0.126 4.219 4.170 -0.128 0.000 0.290 106 I C 0.367 176.422 176.117 -0.103 0.000 1.036 106 I CA -0.156 60.928 61.300 -0.359 0.000 1.336 106 I CB 0.439 38.002 38.000 -0.727 0.000 1.407 106 I HN 0.206 nan 8.210 nan 0.000 0.497 107 K N 7.646 128.042 120.400 -0.008 0.000 2.270 107 K HA 0.481 4.724 4.320 -0.128 0.000 0.276 107 K C -0.236 176.206 176.600 -0.263 0.000 1.023 107 K CA -0.325 55.944 56.287 -0.029 0.000 0.955 107 K CB 0.762 33.306 32.500 0.074 0.000 0.975 107 K HN 0.757 nan 8.250 nan 0.000 0.471 108 R N 0.016 120.198 120.500 -0.530 0.000 2.781 108 R HA 0.314 4.577 4.340 -0.128 0.000 0.268 108 R C -1.035 175.076 176.300 -0.315 0.000 1.047 108 R CA -1.007 54.815 56.100 -0.463 0.000 0.925 108 R CB 0.242 30.193 30.300 -0.582 0.000 1.246 108 R HN 0.590 nan 8.270 nan 0.000 0.456 109 T N -0.925 113.540 114.554 -0.148 0.000 2.860 109 T HA 0.313 4.586 4.350 -0.128 0.000 0.299 109 T C 0.613 175.399 174.700 0.143 0.000 1.045 109 T CA -0.800 61.309 62.100 0.014 0.000 1.071 109 T CB 0.941 69.818 68.868 0.014 0.000 0.985 109 T HN 0.325 nan 8.240 nan 0.000 0.537 110 V N 1.677 121.726 119.914 0.225 0.000 2.694 110 V HA 0.430 4.473 4.120 -0.128 0.000 0.306 110 V C 0.736 176.980 176.094 0.251 0.000 1.054 110 V CA 0.156 62.641 62.300 0.308 0.000 1.161 110 V CB -0.191 31.760 31.823 0.213 0.000 0.916 110 V HN 1.241 nan 8.190 nan 0.000 0.490 111 A N 4.600 127.615 122.820 0.324 0.000 2.375 111 A HA 0.824 5.067 4.320 -0.128 0.000 0.295 111 A C -0.022 177.687 177.584 0.209 0.000 1.066 111 A CA -0.195 51.974 52.037 0.221 0.000 0.722 111 A CB 1.251 20.359 19.000 0.181 0.000 1.206 111 A HN 1.314 nan 8.150 nan 0.000 0.435 112 A N 4.185 127.083 122.820 0.130 0.000 2.407 112 A HA 0.709 4.952 4.320 -0.128 0.000 0.248 112 A C -2.234 175.336 177.584 -0.023 0.000 1.082 112 A CA -1.170 50.889 52.037 0.036 0.000 0.785 112 A CB -0.267 18.762 19.000 0.049 0.000 1.020 112 A HN 0.600 nan 8.150 nan 0.000 0.489 113 P HA 0.236 nan 4.420 nan 0.000 0.277 113 P C -0.417 176.851 177.300 -0.053 0.000 1.240 113 P CA -0.251 62.831 63.100 -0.030 0.000 0.798 113 P CB 1.163 32.751 31.700 -0.187 0.000 0.979 114 S N 0.682 116.384 115.700 0.004 0.000 2.525 114 S HA 0.481 4.874 4.470 -0.128 0.000 0.278 114 S C 0.021 174.477 174.600 -0.240 0.000 1.234 114 S CA -0.653 57.468 58.200 -0.131 0.000 1.058 114 S CB 0.597 63.779 63.200 -0.030 0.000 0.983 114 S HN 0.254 nan 8.310 nan 0.000 0.495 115 V N 3.206 122.811 119.914 -0.515 0.000 2.555 115 V HA 0.647 4.690 4.120 -0.128 0.000 0.302 115 V C -1.037 174.613 176.094 -0.741 0.000 1.038 115 V CA -0.675 61.374 62.300 -0.419 0.000 0.887 115 V CB 0.934 32.587 31.823 -0.283 0.000 0.991 115 V HN 0.891 nan 8.190 nan 0.000 0.434 116 F N 3.793 123.646 119.950 -0.163 0.000 2.576 116 F HA 0.681 5.129 4.527 -0.132 0.000 0.313 116 F C -0.264 175.273 175.800 -0.438 0.000 1.078 116 F CA -0.649 57.164 58.000 -0.312 0.000 0.921 116 F CB 1.997 40.757 39.000 -0.402 0.000 1.232 116 F HN 0.317 nan 8.300 nan 0.000 0.459 117 I N 2.322 122.732 120.570 -0.267 0.000 2.569 117 I HA 0.592 4.685 4.170 -0.128 0.000 0.296 117 I C -1.769 174.181 176.117 -0.279 0.000 1.028 117 I CA -0.725 60.481 61.300 -0.157 0.000 1.082 117 I CB 1.407 39.495 38.000 0.147 0.000 1.264 117 I HN 0.429 nan 8.210 nan 0.000 0.429 118 F N 7.723 127.831 119.950 0.263 0.000 2.493 118 F HA 0.566 5.009 4.527 -0.141 0.000 0.329 118 F C -2.187 173.634 175.800 0.034 0.000 1.126 118 F CA -2.379 55.682 58.000 0.102 0.000 0.937 118 F CB 1.243 40.288 39.000 0.075 0.000 1.146 118 F HN 0.243 nan 8.300 nan 0.000 0.442 119 P HA 0.236 nan 4.420 nan 0.000 0.276 119 P C -2.641 174.574 177.300 -0.141 0.000 1.252 119 P CA -1.488 61.410 63.100 -0.335 0.000 0.802 119 P CB 0.255 31.461 31.700 -0.824 0.000 1.035 120 P HA 0.042 nan 4.420 nan 0.000 0.272 120 P C 0.024 177.216 177.300 -0.179 0.000 1.223 120 P CA 0.058 63.015 63.100 -0.238 0.000 0.784 120 P CB 0.283 31.705 31.700 -0.463 0.000 0.923 121 S N 0.286 115.904 115.700 -0.136 0.000 2.617 121 S HA 0.155 4.548 4.470 -0.128 0.000 0.269 121 S C 0.776 175.325 174.600 -0.086 0.000 1.292 121 S CA -0.427 57.715 58.200 -0.097 0.000 1.010 121 S CB 0.562 63.713 63.200 -0.082 0.000 0.944 121 S HN 0.307 nan 8.310 nan 0.000 0.536 122 D N 1.032 121.399 120.400 -0.055 0.000 2.178 122 D HA -0.104 4.459 4.640 -0.128 0.000 0.202 122 D C 2.135 178.412 176.300 -0.037 0.000 0.974 122 D CA 1.322 55.301 54.000 -0.035 0.000 0.841 122 D CB -0.142 40.648 40.800 -0.017 0.000 0.953 122 D HN 0.847 nan 8.370 nan 0.000 0.478 123 E N 0.822 120.997 120.200 -0.042 0.000 2.077 123 E HA -0.245 4.028 4.350 -0.128 0.000 0.193 123 E C 1.964 178.536 176.600 -0.046 0.000 0.989 123 E CA 0.828 57.204 56.400 -0.039 0.000 0.800 123 E CB -0.564 29.113 29.700 -0.038 0.000 0.746 123 E HN 0.375 nan 8.360 nan 0.000 0.452 124 Q N 0.825 120.587 119.800 -0.063 0.000 2.079 124 Q HA -0.087 4.176 4.340 -0.128 0.000 0.200 124 Q C 2.569 178.527 176.000 -0.069 0.000 0.974 124 Q CA 0.958 56.719 55.803 -0.071 0.000 0.840 124 Q CB -0.027 28.654 28.738 -0.095 0.000 0.898 124 Q HN 0.332 nan 8.270 nan 0.000 0.430 125 L N 0.537 121.714 121.223 -0.077 0.000 2.079 125 L HA -0.222 4.041 4.340 -0.128 0.000 0.210 125 L C 2.429 179.284 176.870 -0.025 0.000 1.081 125 L CA 1.354 56.159 54.840 -0.058 0.000 0.752 125 L CB -0.387 41.647 42.059 -0.041 0.000 0.896 125 L HN 0.185 nan 8.230 nan 0.000 0.433 126 K N 0.026 120.413 120.400 -0.022 0.000 2.160 126 K HA -0.175 4.068 4.320 -0.128 0.000 0.206 126 K C 2.144 178.736 176.600 -0.013 0.000 1.047 126 K CA 1.781 58.060 56.287 -0.012 0.000 0.930 126 K CB -0.236 32.256 32.500 -0.013 0.000 0.720 126 K HN 0.398 nan 8.250 nan 0.000 0.450 127 S N -0.890 114.797 115.700 -0.021 0.000 2.562 127 S HA 0.088 4.481 4.470 -0.128 0.000 0.221 127 S C 1.340 175.930 174.600 -0.016 0.000 0.975 127 S CA 0.512 58.701 58.200 -0.019 0.000 0.918 127 S CB 0.386 63.571 63.200 -0.025 0.000 0.772 127 S HN 0.460 nan 8.310 nan 0.000 0.531 128 G N -0.401 108.390 108.800 -0.016 0.000 2.179 128 G HA2 -0.153 3.729 3.960 -0.128 0.000 0.220 128 G HA3 -0.153 3.729 3.960 -0.128 0.000 0.220 128 G C 0.085 174.977 174.900 -0.013 0.000 0.990 128 G CA 0.030 45.126 45.100 -0.007 0.000 0.646 128 G HN 0.668 nan 8.290 nan 0.000 0.517 129 T N 0.164 114.697 114.554 -0.036 0.000 2.907 129 T HA 0.785 5.058 4.350 -0.128 0.000 0.292 129 T C -0.304 174.329 174.700 -0.111 0.000 1.043 129 T CA 0.326 62.394 62.100 -0.053 0.000 1.003 129 T CB 2.068 70.908 68.868 -0.048 0.000 1.084 129 T HN 1.473 nan 8.240 nan 0.000 0.483 130 A N 1.775 124.505 122.820 -0.150 0.000 2.332 130 A HA 0.705 4.948 4.320 -0.128 0.000 0.300 130 A C -0.228 177.210 177.584 -0.244 0.000 1.153 130 A CA -0.663 51.189 52.037 -0.308 0.000 0.764 130 A CB 0.855 19.508 19.000 -0.579 0.000 1.174 130 A HN 0.638 nan 8.150 nan 0.000 0.467 131 S N 1.180 116.752 115.700 -0.215 0.000 2.442 131 S HA 0.555 4.948 4.470 -0.128 0.000 0.297 131 S C -0.152 174.361 174.600 -0.146 0.000 1.131 131 S CA -0.456 57.650 58.200 -0.157 0.000 1.092 131 S CB 1.259 64.403 63.200 -0.093 0.000 0.998 131 S HN 0.590 nan 8.310 nan 0.000 0.478 132 V N 4.007 123.831 119.914 -0.150 0.000 2.459 132 V HA 0.541 4.583 4.120 -0.128 0.000 0.295 132 V C -0.256 175.914 176.094 0.127 0.000 1.029 132 V CA -0.677 61.617 62.300 -0.011 0.000 0.874 132 V CB 1.588 33.364 31.823 -0.079 0.000 0.985 132 V HN 0.637 nan 8.190 nan 0.000 0.438 133 V N 3.439 123.604 119.914 0.418 0.000 2.555 133 V HA 0.459 4.502 4.120 -0.128 0.000 0.302 133 V C -0.357 176.131 176.094 0.656 0.000 1.038 133 V CA -0.493 62.135 62.300 0.547 0.000 0.887 133 V CB 1.940 34.033 31.823 0.449 0.000 0.991 133 V HN 1.014 nan 8.190 nan 0.000 0.434 134 c N 6.416 125.357 118.600 0.569 0.000 2.345 134 c HA 0.794 5.287 4.570 -0.128 0.000 0.323 134 c C -0.591 173.631 174.090 0.221 0.000 1.276 134 c CA -0.586 55.874 56.329 0.219 0.000 1.543 134 c CB 0.502 42.905 42.510 -0.179 0.000 2.211 134 c HN 0.834 nan 8.230 nan 0.000 0.493 135 L N 6.698 128.046 121.223 0.209 0.000 2.322 135 L HA 0.789 5.052 4.340 -0.128 0.000 0.281 135 L C -1.306 175.704 176.870 0.233 0.000 1.014 135 L CA -0.124 54.886 54.840 0.284 0.000 0.815 135 L CB 1.357 43.667 42.059 0.419 0.000 1.247 135 L HN 0.551 nan 8.230 nan 0.000 0.421 136 L N 4.921 126.274 121.223 0.217 0.000 2.298 136 L HA 0.499 4.762 4.340 -0.128 0.000 0.284 136 L C -0.406 176.693 176.870 0.382 0.000 1.013 136 L CA -0.118 54.839 54.840 0.195 0.000 0.824 136 L CB 1.125 43.191 42.059 0.012 0.000 1.221 136 L HN 0.681 nan 8.230 nan 0.000 0.418 137 N N 2.446 121.357 118.700 0.352 0.000 2.408 137 N HA 0.355 5.017 4.740 -0.128 0.000 0.280 137 N C -0.583 175.087 175.510 0.266 0.000 1.002 137 N CA -0.271 52.964 53.050 0.310 0.000 0.907 137 N CB 0.503 39.198 38.487 0.347 0.000 1.161 137 N HN 0.462 nan 8.380 nan 0.000 0.488 138 N N 1.644 120.437 118.700 0.154 0.000 2.641 138 N HA -0.213 4.450 4.740 -0.128 0.000 0.267 138 N C -1.612 173.968 175.510 0.118 0.000 1.087 138 N CA 1.118 54.202 53.050 0.057 0.000 0.731 138 N CB -1.367 37.155 38.487 0.058 0.000 0.886 138 N HN 0.496 nan 8.380 nan 0.000 0.547 139 F N -1.550 118.440 119.950 0.067 0.000 2.575 139 F HA 0.848 5.296 4.527 -0.131 0.000 0.330 139 F C -0.342 175.610 175.800 0.253 0.000 1.056 139 F CA -1.390 56.621 58.000 0.018 0.000 0.964 139 F CB 1.449 40.281 39.000 -0.279 0.000 1.258 139 F HN 0.056 nan 8.300 nan 0.000 0.484 140 Y N 2.182 122.704 120.300 0.369 0.000 2.480 140 Y HA 0.511 4.984 4.550 -0.129 0.000 0.329 140 Y C -2.934 173.269 175.900 0.506 0.000 1.127 140 Y CA -2.167 56.177 58.100 0.406 0.000 1.037 140 Y CB 2.500 41.077 38.460 0.194 0.000 1.320 140 Y HN 0.519 nan 8.280 nan 0.000 0.446 141 P HA 0.203 nan 4.420 nan 0.000 0.297 141 P C 0.151 177.414 177.300 -0.063 0.000 1.303 141 P CA -0.120 62.492 63.100 -0.813 0.000 0.753 141 P CB 1.131 32.454 31.700 -0.628 0.000 1.281 142 R N -0.424 119.891 120.500 -0.308 0.000 2.115 142 R HA -0.078 4.185 4.340 -0.128 0.000 0.230 142 R C -0.035 176.281 176.300 0.028 0.000 1.111 142 R CA 0.968 56.839 56.100 -0.381 0.000 0.976 142 R CB -0.443 29.326 30.300 -0.884 0.000 0.870 142 R HN 0.417 nan 8.270 nan 0.000 0.445 143 E N 0.717 120.885 120.200 -0.054 0.000 2.606 143 E HA 0.106 4.379 4.350 -0.128 0.000 0.248 143 E C -0.910 175.691 176.600 0.002 0.000 1.005 143 E CA 0.645 57.016 56.400 -0.048 0.000 0.946 143 E CB 1.011 30.648 29.700 -0.106 0.000 0.928 143 E HN 0.384 nan 8.360 nan 0.000 0.494 144 A N 3.583 126.390 122.820 -0.022 0.000 2.594 144 A HA 0.647 4.890 4.320 -0.128 0.000 0.295 144 A C -1.056 176.473 177.584 -0.092 0.000 1.071 144 A CA -0.915 51.073 52.037 -0.082 0.000 0.685 144 A CB 1.515 20.333 19.000 -0.304 0.000 1.285 144 A HN 0.414 nan 8.150 nan 0.000 0.405 145 K N 1.336 121.672 120.400 -0.106 0.000 2.376 145 K HA 0.678 4.921 4.320 -0.128 0.000 0.257 145 K C -1.781 174.743 176.600 -0.126 0.000 0.939 145 K CA -0.413 55.819 56.287 -0.091 0.000 0.809 145 K CB 1.810 34.265 32.500 -0.074 0.000 1.121 145 K HN 0.470 nan 8.250 nan 0.000 0.425 146 V N 4.636 124.479 119.914 -0.120 0.000 2.444 146 V HA 0.328 4.371 4.120 -0.128 0.000 0.294 146 V C -0.812 175.179 176.094 -0.172 0.000 1.022 146 V CA -0.729 61.459 62.300 -0.188 0.000 0.850 146 V CB 1.493 33.203 31.823 -0.188 0.000 0.992 146 V HN 0.812 nan 8.190 nan 0.000 0.426 147 Q N 3.265 122.931 119.800 -0.224 0.000 2.340 147 Q HA 0.439 4.702 4.340 -0.128 0.000 0.268 147 Q C -1.542 174.341 176.000 -0.194 0.000 1.031 147 Q CA -0.458 55.268 55.803 -0.129 0.000 0.804 147 Q CB 2.686 31.378 28.738 -0.077 0.000 1.286 147 Q HN 0.722 nan 8.270 nan 0.000 0.448 148 W N 2.421 123.714 121.300 -0.013 0.000 2.365 148 W HA 0.394 4.981 4.660 -0.122 0.000 0.316 148 W C -0.026 176.465 176.519 -0.047 0.000 1.164 148 W CA -0.371 56.967 57.345 -0.011 0.000 1.204 148 W CB 1.125 30.597 29.460 0.019 0.000 1.213 148 W HN 0.217 nan 8.180 nan 0.000 0.539 149 K N 2.393 122.906 120.400 0.187 0.000 2.378 149 K HA 0.654 4.897 4.320 -0.128 0.000 0.252 149 K C -1.399 175.159 176.600 -0.070 0.000 0.931 149 K CA -1.048 55.255 56.287 0.025 0.000 0.794 149 K CB 2.529 35.006 32.500 -0.038 0.000 1.181 149 K HN 0.132 nan 8.250 nan 0.000 0.425 150 V N 2.802 122.591 119.914 -0.208 0.000 2.483 150 V HA 0.117 4.160 4.120 -0.128 0.000 0.297 150 V C -0.520 175.308 176.094 -0.444 0.000 1.027 150 V CA -0.675 61.334 62.300 -0.486 0.000 0.855 150 V CB 1.445 32.904 31.823 -0.606 0.000 0.995 150 V HN 0.867 nan 8.190 nan 0.000 0.424 151 D N 4.137 124.289 120.400 -0.413 0.000 2.751 151 D HA -0.202 4.361 4.640 -0.128 0.000 0.233 151 D C 0.866 177.065 176.300 -0.169 0.000 1.149 151 D CA 1.274 55.130 54.000 -0.241 0.000 0.682 151 D CB -0.875 39.820 40.800 -0.175 0.000 1.068 151 D HN 0.871 nan 8.370 nan 0.000 0.429 152 N N -3.041 115.562 118.700 -0.161 0.000 2.800 152 N HA -0.227 4.436 4.740 -0.128 0.000 0.250 152 N C -0.060 175.395 175.510 -0.091 0.000 1.078 152 N CA 1.315 54.301 53.050 -0.107 0.000 0.804 152 N CB -1.210 37.228 38.487 -0.081 0.000 1.135 152 N HN 0.553 nan 8.380 nan 0.000 0.565 153 A N 0.655 123.407 122.820 -0.114 0.000 2.288 153 A HA 0.597 4.840 4.320 -0.128 0.000 0.320 153 A C 0.284 177.830 177.584 -0.063 0.000 1.217 153 A CA -0.585 51.401 52.037 -0.085 0.000 0.840 153 A CB 1.115 20.056 19.000 -0.099 0.000 1.179 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.316 123.520 121.223 -0.032 0.000 2.499 154 L HA 0.152 4.415 4.340 -0.128 0.000 0.273 154 L C 0.159 177.037 176.870 0.013 0.000 1.195 154 L CA 0.832 55.671 54.840 -0.000 0.000 0.882 154 L CB 0.249 42.308 42.059 -0.000 0.000 1.133 154 L HN 0.681 nan 8.230 nan 0.000 0.483 155 Q N 3.164 122.998 119.800 0.057 0.000 2.227 155 Q HA 0.485 4.748 4.340 -0.128 0.000 0.245 155 Q C -0.707 175.334 176.000 0.068 0.000 0.926 155 Q CA -0.281 55.557 55.803 0.058 0.000 0.895 155 Q CB 1.706 30.500 28.738 0.093 0.000 1.230 155 Q HN 0.716 nan 8.270 nan 0.000 0.450 156 S N -1.007 114.720 115.700 0.045 0.000 2.572 156 S HA 0.552 4.944 4.470 -0.128 0.000 0.274 156 S C 0.261 174.882 174.600 0.034 0.000 1.150 156 S CA 0.423 58.650 58.200 0.045 0.000 0.944 156 S CB 0.923 64.142 63.200 0.032 0.000 1.071 156 S HN 0.868 nan 8.310 nan 0.000 0.479 157 G N 3.844 112.667 108.800 0.039 0.000 2.179 157 G HA2 -0.256 3.627 3.960 -0.128 0.000 0.260 157 G HA3 -0.256 3.627 3.960 -0.128 0.000 0.260 157 G C 0.126 175.037 174.900 0.019 0.000 0.977 157 G CA 0.601 45.718 45.100 0.029 0.000 0.641 157 G HN 1.197 nan 8.290 nan 0.000 0.533 158 N N 0.074 118.780 118.700 0.011 0.000 2.282 158 N HA 0.388 5.051 4.740 -0.128 0.000 0.240 158 N C 0.190 175.668 175.510 -0.053 0.000 1.182 158 N CA 0.556 53.595 53.050 -0.019 0.000 0.874 158 N CB 0.303 38.773 38.487 -0.029 0.000 1.126 158 N HN 0.903 nan 8.380 nan 0.000 0.516 159 S N -1.068 114.630 115.700 -0.003 0.000 2.595 159 S HA 0.624 5.016 4.470 -0.128 0.000 0.281 159 S C -0.986 173.658 174.600 0.073 0.000 1.117 159 S CA -0.792 57.417 58.200 0.016 0.000 0.873 159 S CB 2.377 65.640 63.200 0.105 0.000 1.108 159 S HN 0.131 nan 8.310 nan 0.000 0.477 160 Q N 0.509 120.364 119.800 0.092 0.000 2.397 160 Q HA 0.544 4.807 4.340 -0.128 0.000 0.275 160 Q C -1.272 174.808 176.000 0.134 0.000 1.090 160 Q CA -0.762 55.099 55.803 0.096 0.000 0.809 160 Q CB 2.668 31.445 28.738 0.064 0.000 1.362 160 Q HN 0.893 nan 8.270 nan 0.000 0.431 161 E N -0.191 120.082 120.200 0.121 0.000 2.392 161 E HA 0.770 5.043 4.350 -0.128 0.000 0.269 161 E C -1.164 175.501 176.600 0.108 0.000 0.924 161 E CA -0.896 55.584 56.400 0.134 0.000 0.784 161 E CB 2.116 31.900 29.700 0.139 0.000 1.292 161 E HN 0.525 nan 8.360 nan 0.000 0.447 162 S N 0.100 115.870 115.700 0.117 0.000 2.607 162 S HA 0.687 5.080 4.470 -0.128 0.000 0.273 162 S C -1.183 173.491 174.600 0.123 0.000 1.148 162 S CA -0.745 57.517 58.200 0.103 0.000 0.833 162 S CB 1.692 64.943 63.200 0.085 0.000 1.130 162 S HN 0.421 nan 8.310 nan 0.000 0.470 163 V N 1.999 121.982 119.914 0.114 0.000 2.789 163 V HA 0.660 4.703 4.120 -0.128 0.000 0.311 163 V C 0.528 176.698 176.094 0.126 0.000 1.073 163 V CA -0.435 61.948 62.300 0.138 0.000 0.921 163 V CB 1.970 33.867 31.823 0.124 0.000 1.009 163 V HN 1.204 nan 8.190 nan 0.000 0.426 164 T N 0.620 115.251 114.554 0.129 0.000 2.828 164 T HA 0.420 4.693 4.350 -0.128 0.000 0.290 164 T C 0.028 174.811 174.700 0.138 0.000 1.019 164 T CA -0.633 61.526 62.100 0.098 0.000 1.031 164 T CB 0.935 69.834 68.868 0.050 0.000 1.001 164 T HN 0.567 nan 8.240 nan 0.000 0.531 165 E N 0.906 121.152 120.200 0.077 0.000 2.391 165 E HA 0.118 4.391 4.350 -0.128 0.000 0.255 165 E C 0.370 176.916 176.600 -0.090 0.000 1.187 165 E CA -0.231 56.203 56.400 0.057 0.000 0.941 165 E CB 0.372 30.090 29.700 0.030 0.000 1.010 165 E HN 0.640 nan 8.360 nan 0.000 0.458 166 Q N 0.848 120.508 119.800 -0.234 0.000 2.315 166 Q HA -0.030 4.232 4.340 -0.128 0.000 0.289 166 Q C -0.374 175.464 176.000 -0.271 0.000 1.044 166 Q CA 0.347 55.872 55.803 -0.464 0.000 0.920 166 Q CB 0.301 28.752 28.738 -0.480 0.000 1.214 166 Q HN 0.332 nan 8.270 nan 0.000 0.392 167 D N 0.257 120.496 120.400 -0.268 0.000 2.455 167 D HA -0.051 4.512 4.640 -0.128 0.000 0.241 167 D C 0.810 177.018 176.300 -0.153 0.000 1.138 167 D CA 0.317 54.215 54.000 -0.170 0.000 0.877 167 D CB 0.810 41.520 40.800 -0.151 0.000 1.187 167 D HN 0.509 nan 8.370 nan 0.000 0.451 168 S N 2.842 118.478 115.700 -0.107 0.000 2.481 168 S HA -0.101 4.292 4.470 -0.128 0.000 0.231 168 S C 1.363 175.911 174.600 -0.088 0.000 0.996 168 S CA 0.657 58.802 58.200 -0.091 0.000 0.942 168 S CB 0.036 63.202 63.200 -0.058 0.000 0.768 168 S HN 0.489 nan 8.310 nan 0.000 0.520 169 K N 0.976 121.324 120.400 -0.086 0.000 2.190 169 K HA 0.066 4.309 4.320 -0.128 0.000 0.202 169 K C 0.924 177.469 176.600 -0.092 0.000 1.045 169 K CA 1.121 57.364 56.287 -0.075 0.000 0.976 169 K CB 0.091 32.559 32.500 -0.054 0.000 0.849 169 K HN 0.531 nan 8.250 nan 0.000 0.468 170 D N -1.299 119.035 120.400 -0.109 0.000 2.469 170 D HA 0.079 4.642 4.640 -0.128 0.000 0.213 170 D C -0.197 175.995 176.300 -0.180 0.000 1.135 170 D CA -0.065 53.862 54.000 -0.121 0.000 0.834 170 D CB 0.645 41.395 40.800 -0.084 0.000 1.009 170 D HN -0.126 nan 8.370 nan 0.000 0.507 171 S N -0.624 114.944 115.700 -0.221 0.000 3.445 171 S HA -0.195 4.198 4.470 -0.128 0.000 0.319 171 S C 0.652 175.040 174.600 -0.354 0.000 1.209 171 S CA 1.139 59.153 58.200 -0.310 0.000 0.934 171 S CB -2.583 60.410 63.200 -0.345 0.000 0.999 171 S HN 0.846 nan 8.310 nan 0.000 0.582 172 T N -1.327 113.054 114.554 -0.288 0.000 2.862 172 T HA 0.703 4.976 4.350 -0.128 0.000 0.276 172 T C -0.160 174.236 174.700 -0.507 0.000 0.974 172 T CA -0.581 61.359 62.100 -0.266 0.000 0.966 172 T CB 0.766 69.558 68.868 -0.126 0.000 1.072 172 T HN 0.174 nan 8.240 nan 0.000 0.538 173 Y N -0.649 119.407 120.300 -0.407 0.000 2.487 173 Y HA 0.637 5.109 4.550 -0.130 0.000 0.337 173 Y C 0.613 176.069 175.900 -0.740 0.000 1.076 173 Y CA -0.820 56.929 58.100 -0.585 0.000 1.115 173 Y CB 2.356 40.342 38.460 -0.790 0.000 1.235 173 Y HN 0.729 nan 8.280 nan 0.000 0.468 174 S N 1.997 117.595 115.700 -0.170 0.000 2.599 174 S HA 0.739 5.132 4.470 -0.128 0.000 0.294 174 S C -1.661 173.082 174.600 0.237 0.000 1.094 174 S CA -0.814 57.423 58.200 0.063 0.000 0.931 174 S CB 1.878 65.135 63.200 0.096 0.000 1.093 174 S HN 0.576 nan 8.310 nan 0.000 0.488 175 L N 1.423 122.884 121.223 0.397 0.000 2.455 175 L HA 0.765 5.028 4.340 -0.128 0.000 0.264 175 L C -0.975 176.041 176.870 0.245 0.000 0.968 175 L CA -0.144 54.891 54.840 0.325 0.000 0.827 175 L CB 2.104 44.398 42.059 0.392 0.000 1.317 175 L HN 0.672 nan 8.230 nan 0.000 0.407 176 S N 2.355 118.177 115.700 0.203 0.000 2.502 176 S HA 0.696 5.089 4.470 -0.128 0.000 0.304 176 S C -1.100 173.627 174.600 0.212 0.000 1.097 176 S CA -0.373 57.953 58.200 0.209 0.000 1.045 176 S CB 1.647 64.956 63.200 0.182 0.000 1.019 176 S HN 0.677 nan 8.310 nan 0.000 0.481 177 S N 3.052 118.914 115.700 0.271 0.000 2.532 177 S HA 0.716 5.109 4.470 -0.128 0.000 0.299 177 S C -1.026 173.854 174.600 0.467 0.000 1.105 177 S CA -0.406 58.003 58.200 0.348 0.000 1.018 177 S CB 1.357 64.778 63.200 0.370 0.000 1.021 177 S HN 0.727 nan 8.310 nan 0.000 0.483 178 T N 4.906 119.645 114.554 0.309 0.000 2.786 178 T HA 0.465 4.738 4.350 -0.128 0.000 0.283 178 T C -0.885 173.766 174.700 -0.082 0.000 0.992 178 T CA -0.423 61.763 62.100 0.144 0.000 0.954 178 T CB 1.067 69.978 68.868 0.073 0.000 0.934 178 T HN 0.553 nan 8.240 nan 0.000 0.440 179 L N 3.812 124.749 121.223 -0.477 0.000 2.275 179 L HA 0.636 4.899 4.340 -0.128 0.000 0.288 179 L C -0.337 176.320 176.870 -0.356 0.000 1.046 179 L CA 0.246 54.665 54.840 -0.701 0.000 0.805 179 L CB 1.148 42.287 42.059 -1.532 0.000 1.193 179 L HN 0.591 nan 8.230 nan 0.000 0.426 180 T N 6.586 121.016 114.554 -0.206 0.000 2.786 180 T HA 0.643 4.916 4.350 -0.128 0.000 0.283 180 T C -0.425 174.237 174.700 -0.064 0.000 0.992 180 T CA -0.364 61.665 62.100 -0.119 0.000 0.954 180 T CB 0.817 69.640 68.868 -0.075 0.000 0.934 180 T HN 0.455 nan 8.240 nan 0.000 0.440 181 L N 1.928 123.132 121.223 -0.032 0.000 2.333 181 L HA 0.633 4.896 4.340 -0.128 0.000 0.263 181 L C 0.736 177.627 176.870 0.035 0.000 1.014 181 L CA -1.270 53.596 54.840 0.043 0.000 0.820 181 L CB 2.185 44.338 42.059 0.157 0.000 1.352 181 L HN 0.701 nan 8.230 nan 0.000 0.421 182 S N -0.262 115.472 115.700 0.057 0.000 2.584 182 S HA 0.072 4.465 4.470 -0.128 0.000 0.270 182 S C 0.855 175.505 174.600 0.082 0.000 1.346 182 S CA -0.344 57.884 58.200 0.047 0.000 1.018 182 S CB 1.238 64.464 63.200 0.044 0.000 0.899 182 S HN 0.784 nan 8.310 nan 0.000 0.542 183 K N 1.236 121.672 120.400 0.060 0.000 2.063 183 K HA -0.169 4.074 4.320 -0.128 0.000 0.208 183 K C 2.217 178.895 176.600 0.131 0.000 1.048 183 K CA 1.458 57.805 56.287 0.100 0.000 0.928 183 K CB -0.934 31.600 32.500 0.057 0.000 0.713 183 K HN 0.792 nan 8.250 nan 0.000 0.442 184 A N 1.493 124.359 122.820 0.076 0.000 1.908 184 A HA -0.200 4.042 4.320 -0.128 0.000 0.218 184 A C 1.709 179.315 177.584 0.036 0.000 1.181 184 A CA 2.068 54.133 52.037 0.047 0.000 0.627 184 A CB -0.566 18.449 19.000 0.025 0.000 0.818 184 A HN 0.422 nan 8.150 nan 0.000 0.445 185 D N -1.884 118.558 120.400 0.070 0.000 2.117 185 D HA -0.122 4.441 4.640 -0.128 0.000 0.198 185 D C 1.683 178.067 176.300 0.141 0.000 0.982 185 D CA 1.386 55.428 54.000 0.070 0.000 0.828 185 D CB -0.471 40.414 40.800 0.141 0.000 0.967 185 D HN 0.575 nan 8.370 nan 0.000 0.464 186 Y N 1.970 122.343 120.300 0.122 0.000 2.165 186 Y HA -0.183 4.347 4.550 -0.034 0.000 0.286 186 Y C 1.821 177.828 175.900 0.179 0.000 1.155 186 Y CA 1.664 59.890 58.100 0.210 0.000 1.164 186 Y CB -0.073 38.430 38.460 0.072 0.000 0.978 186 Y HN -0.009 nan 8.280 nan 0.000 0.513 187 E N 0.112 120.329 120.200 0.029 0.000 2.427 187 E HA -0.130 4.142 4.350 -0.128 0.000 0.196 187 E C 1.757 178.282 176.600 -0.125 0.000 1.028 187 E CA 0.875 57.232 56.400 -0.073 0.000 0.864 187 E CB -0.059 29.658 29.700 0.028 0.000 0.813 187 E HN 0.658 nan 8.360 nan 0.000 0.514 188 K N 0.193 120.462 120.400 -0.219 0.000 2.400 188 K HA 0.028 4.271 4.320 -0.128 0.000 0.194 188 K C 0.557 176.950 176.600 -0.345 0.000 1.033 188 K CA 0.386 56.493 56.287 -0.301 0.000 1.021 188 K CB 0.194 32.489 32.500 -0.341 0.000 0.808 188 K HN 0.050 nan 8.250 nan 0.000 0.505 189 H N 0.908 119.949 119.070 -0.049 0.000 2.544 189 H HA 0.232 4.707 4.556 -0.134 0.000 0.342 189 H C 0.232 175.507 175.328 -0.087 0.000 1.185 189 H CA -0.553 55.431 56.048 -0.105 0.000 1.264 189 H CB 2.287 31.921 29.762 -0.215 0.000 1.607 189 H HN -0.032 nan 8.280 nan 0.000 0.550 190 K N 0.556 120.963 120.400 0.011 0.000 2.312 190 K HA 0.163 4.406 4.320 -0.128 0.000 0.206 190 K C -0.278 176.307 176.600 -0.025 0.000 1.121 190 K CA 0.311 56.604 56.287 0.011 0.000 0.923 190 K CB 0.674 33.172 32.500 -0.004 0.000 1.162 190 K HN 0.218 nan 8.250 nan 0.000 0.478 191 V N 2.647 122.439 119.914 -0.204 0.000 2.370 191 V HA 0.293 4.336 4.120 -0.128 0.000 0.279 191 V C -1.203 174.569 176.094 -0.537 0.000 1.029 191 V CA -0.631 61.523 62.300 -0.243 0.000 0.870 191 V CB 0.716 32.435 31.823 -0.172 0.000 0.984 191 V HN 0.139 nan 8.190 nan 0.000 0.451 192 Y N 2.872 122.915 120.300 -0.429 0.000 2.328 192 Y HA 0.760 5.258 4.550 -0.087 0.000 0.336 192 Y C 0.294 176.012 175.900 -0.304 0.000 0.960 192 Y CA -0.409 57.433 58.100 -0.431 0.000 1.134 192 Y CB 2.124 40.085 38.460 -0.831 0.000 1.166 192 Y HN 0.764 nan 8.280 nan 0.000 0.464 193 A N 1.955 124.806 122.820 0.052 0.000 2.515 193 A HA 0.782 5.025 4.320 -0.128 0.000 0.298 193 A C -1.181 176.382 177.584 -0.035 0.000 1.059 193 A CA -0.782 51.259 52.037 0.006 0.000 0.698 193 A CB 0.614 19.575 19.000 -0.064 0.000 1.289 193 A HN 0.941 nan 8.150 nan 0.000 0.404 194 c N 0.622 119.069 118.600 -0.256 0.000 2.369 194 c HA 0.853 5.346 4.570 -0.128 0.000 0.322 194 c C -0.427 173.449 174.090 -0.356 0.000 1.258 194 c CA -0.620 55.363 56.329 -0.576 0.000 1.487 194 c CB 0.388 42.245 42.510 -1.088 0.000 2.165 194 c HN 0.998 nan 8.230 nan 0.000 0.483 195 E N 2.388 122.400 120.200 -0.314 0.000 2.158 195 E HA 0.669 4.942 4.350 -0.128 0.000 0.271 195 E C -1.334 175.137 176.600 -0.215 0.000 0.911 195 E CA -0.482 55.791 56.400 -0.212 0.000 0.767 195 E CB 1.696 31.308 29.700 -0.147 0.000 1.120 195 E HN 0.723 nan 8.360 nan 0.000 0.405 196 V N 3.976 123.778 119.914 -0.187 0.000 2.448 196 V HA 0.365 4.408 4.120 -0.128 0.000 0.295 196 V C -0.375 175.640 176.094 -0.132 0.000 1.025 196 V CA -0.618 61.572 62.300 -0.184 0.000 0.859 196 V CB 1.965 33.661 31.823 -0.213 0.000 0.988 196 V HN 0.755 nan 8.190 nan 0.000 0.431 197 T N 4.876 119.361 114.554 -0.113 0.000 2.807 197 T HA 0.595 4.868 4.350 -0.128 0.000 0.279 197 T C -0.852 173.826 174.700 -0.035 0.000 0.993 197 T CA -0.335 61.721 62.100 -0.073 0.000 0.970 197 T CB 0.650 69.473 68.868 -0.075 0.000 0.950 197 T HN 0.787 nan 8.240 nan 0.000 0.441 198 H N 1.610 120.600 119.070 -0.132 0.000 3.064 198 H HA 0.181 4.661 4.556 -0.128 0.000 0.352 198 H C 0.542 175.827 175.328 -0.072 0.000 1.260 198 H CA -0.452 55.518 56.048 -0.130 0.000 1.160 198 H CB 2.011 31.660 29.762 -0.189 0.000 1.879 198 H HN 0.677 nan 8.280 nan 0.000 0.544 199 Q N 2.239 121.655 119.800 -0.639 0.000 2.197 199 Q HA -0.079 4.184 4.340 -0.128 0.000 0.207 199 Q C 1.343 177.316 176.000 -0.044 0.000 0.984 199 Q CA 2.153 57.767 55.803 -0.314 0.000 0.869 199 Q CB -0.298 28.219 28.738 -0.369 0.000 0.906 199 Q HN 0.787 nan 8.270 nan 0.000 0.426 200 G N 0.152 109.092 108.800 0.234 0.000 2.744 200 G HA2 0.097 3.980 3.960 -0.128 0.000 0.211 200 G HA3 0.097 3.980 3.960 -0.128 0.000 0.211 200 G C 0.197 175.181 174.900 0.139 0.000 1.143 200 G CA -0.092 45.161 45.100 0.256 0.000 0.788 200 G HN 0.206 nan 8.290 nan 0.000 0.534 201 L N 1.072 122.361 121.223 0.109 0.000 2.307 201 L HA 0.268 4.531 4.340 -0.128 0.000 0.284 201 L C 1.563 178.439 176.870 0.009 0.000 1.023 201 L CA -0.599 54.263 54.840 0.038 0.000 0.810 201 L CB 2.088 44.156 42.059 0.015 0.000 1.231 201 L HN 0.118 nan 8.230 nan 0.000 0.423 202 S N 0.182 115.881 115.700 -0.000 0.000 2.428 202 S HA -0.011 4.382 4.470 -0.128 0.000 0.230 202 S C 0.700 175.289 174.600 -0.018 0.000 1.014 202 S CA 0.412 58.607 58.200 -0.009 0.000 0.957 202 S CB -0.160 63.036 63.200 -0.007 0.000 0.784 202 S HN 0.716 nan 8.310 nan 0.000 0.499 203 S N 0.296 115.982 115.700 -0.023 0.000 2.588 203 S HA 0.701 5.094 4.470 -0.128 0.000 0.275 203 S C -3.492 171.083 174.600 -0.041 0.000 1.130 203 S CA -1.724 56.457 58.200 -0.032 0.000 0.855 203 S CB 0.944 64.126 63.200 -0.031 0.000 1.116 203 S HN -0.011 nan 8.310 nan 0.000 0.472 204 P HA 0.271 nan 4.420 nan 0.000 0.267 204 P C -1.045 176.211 177.300 -0.074 0.000 1.200 204 P CA -0.328 62.733 63.100 -0.066 0.000 0.772 204 P CB 0.364 32.022 31.700 -0.069 0.000 0.855 205 V N 3.327 123.184 119.914 -0.094 0.000 2.435 205 V HA 0.360 4.403 4.120 -0.128 0.000 0.290 205 V C 0.213 176.232 176.094 -0.125 0.000 1.030 205 V CA -0.097 62.140 62.300 -0.105 0.000 0.881 205 V CB 1.827 33.578 31.823 -0.120 0.000 0.983 205 V HN 0.518 nan 8.190 nan 0.000 0.445 206 T N 5.417 119.904 114.554 -0.112 0.000 2.792 206 T HA 0.492 4.765 4.350 -0.128 0.000 0.280 206 T C -0.510 174.125 174.700 -0.109 0.000 0.990 206 T CA -0.816 61.212 62.100 -0.119 0.000 0.960 206 T CB 1.138 69.949 68.868 -0.095 0.000 0.939 206 T HN 0.392 nan 8.240 nan 0.000 0.439 207 K N 2.509 122.835 120.400 -0.122 0.000 2.221 207 K HA 0.756 4.999 4.320 -0.128 0.000 0.258 207 K C -0.269 176.314 176.600 -0.028 0.000 0.944 207 K CA -0.678 55.560 56.287 -0.081 0.000 0.823 207 K CB 1.951 34.383 32.500 -0.112 0.000 1.113 207 K HN 0.815 nan 8.250 nan 0.000 0.431 208 S N 1.196 116.916 115.700 0.034 0.000 2.607 208 S HA 0.836 5.229 4.470 -0.128 0.000 0.273 208 S C -0.868 173.843 174.600 0.185 0.000 1.148 208 S CA -0.953 57.276 58.200 0.047 0.000 0.833 208 S CB 1.208 64.395 63.200 -0.021 0.000 1.130 208 S HN 0.495 nan 8.310 nan 0.000 0.470 209 F N -0.865 119.175 119.950 0.150 0.000 2.645 209 F HA 0.781 5.238 4.527 -0.117 0.000 0.310 209 F C -1.361 174.546 175.800 0.177 0.000 1.102 209 F CA -1.071 57.014 58.000 0.143 0.000 0.952 209 F CB 1.053 40.142 39.000 0.148 0.000 1.326 209 F HN 0.469 nan 8.300 nan 0.000 0.456 210 N N 1.827 120.747 118.700 0.367 0.000 2.408 210 N HA 0.355 5.018 4.740 -0.128 0.000 0.280 210 N C -0.752 174.994 175.510 0.393 0.000 1.002 210 N CA -0.719 52.489 53.050 0.264 0.000 0.907 210 N CB 1.723 40.299 38.487 0.148 0.000 1.161 210 N HN 0.565 nan 8.380 nan 0.000 0.488 211 R N 0.390 121.109 120.500 0.365 0.000 2.638 211 R HA 0.160 4.423 4.340 -0.128 0.000 0.268 211 R C 1.123 177.517 176.300 0.156 0.000 1.006 211 R CA 1.083 57.340 56.100 0.262 0.000 1.088 211 R CB 0.133 30.499 30.300 0.110 0.000 0.950 211 R HN 0.896 nan 8.270 nan 0.000 0.419 212 G N 1.771 110.646 108.800 0.126 0.000 2.205 212 G HA2 -0.328 3.555 3.960 -0.128 0.000 0.261 212 G HA3 -0.328 3.555 3.960 -0.128 0.000 0.261 212 G C 0.613 175.564 174.900 0.086 0.000 0.980 212 G CA 0.660 45.812 45.100 0.086 0.000 0.632 212 G HN 0.708 nan 8.290 nan 0.000 0.533 213 E N -1.450 118.819 120.200 0.115 0.000 2.467 213 E HA 0.211 4.484 4.350 -0.128 0.000 0.213 213 E C 1.683 178.343 176.600 0.101 0.000 0.823 213 E CA 0.102 56.563 56.400 0.101 0.000 1.233 213 E CB 0.607 30.370 29.700 0.105 0.000 1.233 213 E HN 0.498 nan 8.360 nan 0.000 0.585 214 C N 0.000 119.377 119.300 0.129 0.000 2.653 214 C HA 0.000 4.383 4.460 -0.128 0.000 0.325 214 C CA 0.000 59.059 59.018 0.069 0.000 1.963 214 C CB 0.000 27.718 27.740 -0.036 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568