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 2qql_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ AWAYLPTFGQ 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 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 I N 2.342 122.929 120.570 0.028 0.000 2.471 2 I HA 0.120 4.290 4.170 0.000 0.000 0.286 2 I C 0.307 176.429 176.117 0.008 0.000 1.079 2 I CA 0.078 61.390 61.300 0.020 0.000 1.398 2 I CB 0.675 38.688 38.000 0.021 0.000 1.403 2 I HN 0.166 nan 8.210 nan 0.000 0.530 3 Q N 6.464 126.272 119.800 0.014 0.000 2.230 3 Q HA 0.515 4.855 4.340 0.000 0.000 0.253 3 Q C -0.809 175.200 176.000 0.015 0.000 0.919 3 Q CA -0.760 55.054 55.803 0.018 0.000 0.908 3 Q CB 2.296 31.051 28.738 0.028 0.000 1.245 3 Q HN 0.467 nan 8.270 nan 0.000 0.437 4 M N 2.116 121.728 119.600 0.019 0.000 2.311 4 M HA 0.352 4.833 4.480 0.000 0.000 0.325 4 M C -0.293 176.037 176.300 0.050 0.000 1.061 4 M CA -0.567 54.744 55.300 0.018 0.000 0.957 4 M CB 1.402 33.992 32.600 -0.018 0.000 1.646 4 M HN 0.623 nan 8.290 nan 0.000 0.434 5 T N 0.696 115.285 114.554 0.058 0.000 2.848 5 T HA 0.668 5.019 4.350 0.000 0.000 0.285 5 T C -0.579 174.175 174.700 0.090 0.000 0.995 5 T CA -0.807 61.337 62.100 0.073 0.000 0.970 5 T CB 2.103 71.009 68.868 0.063 0.000 0.976 5 T HN 0.651 nan 8.240 nan 0.000 0.441 6 Q N 1.375 121.236 119.800 0.102 0.000 2.235 6 Q HA 0.656 4.996 4.340 0.000 0.000 0.256 6 Q C -0.758 175.310 176.000 0.113 0.000 0.951 6 Q CA -0.922 54.958 55.803 0.129 0.000 0.890 6 Q CB 2.025 30.851 28.738 0.146 0.000 1.279 6 Q HN 0.798 nan 8.270 nan 0.000 0.444 7 S N 2.305 118.080 115.700 0.124 0.000 2.677 7 S HA 0.556 5.026 4.470 0.000 0.000 0.283 7 S C -2.666 171.985 174.600 0.085 0.000 1.159 7 S CA -1.449 56.806 58.200 0.092 0.000 1.001 7 S CB 1.226 64.474 63.200 0.080 0.000 1.032 7 S HN 0.353 nan 8.310 nan 0.000 0.487 8 P HA 0.276 nan 4.420 nan 0.000 0.277 8 P C 0.517 177.859 177.300 0.070 0.000 1.271 8 P CA -0.486 62.651 63.100 0.061 0.000 0.795 8 P CB 0.711 32.441 31.700 0.050 0.000 1.101 9 S N -1.724 114.015 115.700 0.064 0.000 2.558 9 S HA 0.139 4.610 4.470 0.000 0.000 0.217 9 S C 0.579 175.218 174.600 0.064 0.000 0.975 9 S CA 0.156 58.395 58.200 0.064 0.000 0.912 9 S CB -0.768 62.468 63.200 0.060 0.000 0.776 9 S HN 0.706 nan 8.310 nan 0.000 0.526 10 S N 0.512 116.252 115.700 0.067 0.000 2.558 10 S HA 0.655 5.125 4.470 0.000 0.000 0.277 10 S C -1.500 173.147 174.600 0.078 0.000 1.143 10 S CA -1.127 57.121 58.200 0.080 0.000 0.865 10 S CB 1.135 64.387 63.200 0.086 0.000 1.102 10 S HN 0.913 nan 8.310 nan 0.000 0.454 11 L N -1.006 120.272 121.223 0.093 0.000 2.506 11 L HA 0.986 5.326 4.340 0.000 0.000 0.257 11 L C -0.532 176.406 176.870 0.114 0.000 0.964 11 L CA -0.626 54.264 54.840 0.084 0.000 0.836 11 L CB 1.700 43.791 42.059 0.054 0.000 1.384 11 L HN 0.965 nan 8.230 nan 0.000 0.410 12 S N 1.587 117.354 115.700 0.112 0.000 2.472 12 S HA 1.015 5.486 4.470 0.000 0.000 0.303 12 S C -0.432 174.226 174.600 0.097 0.000 1.099 12 S CA 0.232 58.515 58.200 0.138 0.000 1.077 12 S CB 1.489 64.796 63.200 0.178 0.000 1.031 12 S HN 1.913 nan 8.310 nan 0.000 0.487 13 A N 2.664 125.534 122.820 0.083 0.000 2.589 13 A HA 0.735 5.055 4.320 0.000 0.000 0.296 13 A C -0.205 177.392 177.584 0.022 0.000 1.062 13 A CA -0.829 51.233 52.037 0.042 0.000 0.686 13 A CB 1.130 20.138 19.000 0.014 0.000 1.282 13 A HN 0.873 nan 8.150 nan 0.000 0.404 14 S N -0.120 115.580 115.700 0.000 0.000 2.600 14 S HA 0.400 4.870 4.470 0.000 0.000 0.265 14 S C 0.517 175.098 174.600 -0.033 0.000 1.325 14 S CA -0.512 57.673 58.200 -0.025 0.000 1.002 14 S CB 0.890 64.074 63.200 -0.026 0.000 0.921 14 S HN 0.788 nan 8.310 nan 0.000 0.554 15 V N 1.966 121.853 119.914 -0.044 0.000 2.673 15 V HA 0.403 4.523 4.120 0.000 0.000 0.303 15 V C 1.539 177.606 176.094 -0.045 0.000 1.046 15 V CA 1.294 63.569 62.300 -0.043 0.000 1.126 15 V CB -0.053 31.742 31.823 -0.045 0.000 0.934 15 V HN 1.262 nan 8.190 nan 0.000 0.487 16 G N 3.627 112.396 108.800 -0.052 0.000 2.225 16 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 16 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 16 G C -0.027 174.837 174.900 -0.059 0.000 0.988 16 G CA 0.124 45.190 45.100 -0.056 0.000 0.625 16 G HN 0.694 nan 8.290 nan 0.000 0.527 17 D N 0.493 120.860 120.400 -0.056 0.000 2.414 17 D HA 0.427 5.067 4.640 0.000 0.000 0.242 17 D C 1.005 177.258 176.300 -0.078 0.000 1.129 17 D CA -0.128 53.839 54.000 -0.056 0.000 0.885 17 D CB 0.666 41.441 40.800 -0.041 0.000 1.198 17 D HN 0.622 nan 8.370 nan 0.000 0.437 18 R N 0.992 121.445 120.500 -0.079 0.000 2.539 18 R HA 0.445 4.785 4.340 0.000 0.000 0.275 18 R C -1.267 174.975 176.300 -0.098 0.000 1.077 18 R CA -0.332 55.708 56.100 -0.099 0.000 1.097 18 R CB 0.539 30.787 30.300 -0.088 0.000 1.018 18 R HN 0.193 nan 8.270 nan 0.000 0.483 19 V N 2.495 122.332 119.914 -0.129 0.000 2.888 19 V HA 0.360 4.480 4.120 0.000 0.000 0.309 19 V C -0.851 175.151 176.094 -0.153 0.000 1.114 19 V CA -0.676 61.548 62.300 -0.126 0.000 0.940 19 V CB 2.586 34.324 31.823 -0.141 0.000 1.021 19 V HN 0.903 nan 8.190 nan 0.000 0.426 20 T N 5.078 119.558 114.554 -0.123 0.000 3.008 20 T HA 0.581 4.931 4.350 0.000 0.000 0.328 20 T C -0.605 174.038 174.700 -0.095 0.000 1.020 20 T CA -0.108 61.919 62.100 -0.120 0.000 1.043 20 T CB 0.343 69.164 68.868 -0.079 0.000 1.010 20 T HN 0.332 nan 8.240 nan 0.000 0.466 21 I N 2.429 122.912 120.570 -0.145 0.000 2.499 21 I HA 0.496 4.666 4.170 0.000 0.000 0.296 21 I C 0.862 177.009 176.117 0.050 0.000 0.992 21 I CA -0.041 61.231 61.300 -0.046 0.000 1.297 21 I CB 1.618 39.585 38.000 -0.055 0.000 1.410 21 I HN 0.383 nan 8.210 nan 0.000 0.507 22 T N 3.730 118.390 114.554 0.178 0.000 2.900 22 T HA 0.491 4.842 4.350 0.000 0.000 0.295 22 T C -1.574 173.315 174.700 0.315 0.000 1.044 22 T CA -0.431 61.811 62.100 0.237 0.000 0.995 22 T CB 1.417 70.363 68.868 0.131 0.000 1.072 22 T HN 0.715 nan 8.240 nan 0.000 0.473 23 c N 4.032 122.836 118.600 0.340 0.000 2.522 23 c HA 0.712 5.282 4.570 0.000 0.000 0.344 23 c C -1.026 173.204 174.090 0.233 0.000 1.104 23 c CA -0.767 55.710 56.329 0.248 0.000 1.317 23 c CB -0.265 42.337 42.510 0.154 0.000 1.896 23 c HN 0.938 nan 8.230 nan 0.000 0.443 24 R N 3.737 124.329 120.500 0.153 0.000 2.295 24 R HA 0.711 5.051 4.340 0.000 0.000 0.324 24 R C 0.046 176.406 176.300 0.101 0.000 0.968 24 R CA 0.191 56.370 56.100 0.131 0.000 0.837 24 R CB 1.572 31.921 30.300 0.081 0.000 1.133 24 R HN 0.888 nan 8.270 nan 0.000 0.450 25 A N 1.302 124.193 122.820 0.119 0.000 2.310 25 A HA 0.267 4.587 4.320 0.000 0.000 0.299 25 A C 0.883 178.489 177.584 0.037 0.000 1.147 25 A CA -0.441 51.635 52.037 0.064 0.000 0.818 25 A CB 0.774 19.818 19.000 0.074 0.000 1.096 25 A HN 0.870 nan 8.150 nan 0.000 0.495 26 S N 0.752 116.464 115.700 0.020 0.000 2.603 26 S HA 0.146 4.616 4.470 0.000 0.000 0.229 26 S C 0.372 174.976 174.600 0.007 0.000 0.972 26 S CA 0.801 59.011 58.200 0.016 0.000 0.935 26 S CB -0.725 62.486 63.200 0.019 0.000 0.769 26 S HN 0.972 nan 8.310 nan 0.000 0.536 27 Q N -1.092 118.705 119.800 -0.006 0.000 2.776 27 Q HA 0.335 4.675 4.340 0.000 0.000 0.289 27 Q C -1.726 174.231 176.000 -0.072 0.000 0.912 27 Q CA -1.005 54.784 55.803 -0.024 0.000 0.789 27 Q CB -0.078 28.656 28.738 -0.007 0.000 1.498 27 Q HN 0.013 nan 8.270 nan 0.000 0.408 28 D N 0.388 120.727 120.400 -0.102 0.000 2.571 28 D HA -0.003 4.638 4.640 0.000 0.000 0.231 28 D C -0.430 175.622 176.300 -0.414 0.000 1.133 28 D CA 0.658 54.542 54.000 -0.193 0.000 0.862 28 D CB 1.334 42.027 40.800 -0.178 0.000 1.179 28 D HN 0.393 nan 8.370 nan 0.000 0.474 29 V N 2.781 122.405 119.914 -0.483 0.000 3.199 29 V HA 0.016 4.136 4.120 0.000 0.000 0.331 29 V C 0.916 176.463 176.094 -0.913 0.000 1.446 29 V CA 0.373 62.166 62.300 -0.844 0.000 1.120 29 V CB -0.181 31.446 31.823 -0.326 0.000 1.051 29 V HN 0.859 nan 8.190 nan 0.000 0.495 30 S N 1.425 116.685 115.700 -0.733 0.000 3.711 30 S HA -0.306 4.164 4.470 0.000 0.000 0.625 30 S C 1.434 176.046 174.600 0.021 0.000 2.458 30 S CA 2.226 60.218 58.200 -0.347 0.000 4.059 30 S CB -0.892 62.077 63.200 -0.386 0.000 0.257 30 S HN 1.027 nan 8.310 nan 0.000 0.974 31 T N -0.639 113.999 114.554 0.140 0.000 3.223 31 T HA 0.651 5.001 4.350 0.000 0.000 0.259 31 T C 0.119 174.929 174.700 0.184 0.000 1.015 31 T CA 0.650 62.919 62.100 0.282 0.000 0.908 31 T CB 0.217 69.249 68.868 0.273 0.000 1.054 31 T HN 1.083 nan 8.240 nan 0.000 0.567 32 A N 1.427 124.317 122.820 0.116 0.000 3.077 32 A HA 0.599 4.919 4.320 0.000 0.000 0.255 32 A C 0.003 177.535 177.584 -0.087 0.000 1.728 32 A CA -0.400 51.711 52.037 0.124 0.000 1.383 32 A CB -0.673 18.549 19.000 0.370 0.000 1.097 32 A HN 0.451 nan 8.150 nan 0.000 0.634 33 V N 0.535 120.328 119.914 -0.202 0.000 2.709 33 V HA 0.727 4.847 4.120 0.000 0.000 0.308 33 V C 0.234 176.175 176.094 -0.255 0.000 1.062 33 V CA -0.320 61.730 62.300 -0.417 0.000 0.901 33 V CB 1.757 33.008 31.823 -0.953 0.000 1.003 33 V HN 0.787 nan 8.190 nan 0.000 0.425 34 A N 3.648 126.276 122.820 -0.319 0.000 2.356 34 A HA 0.900 5.220 4.320 0.000 0.000 0.323 34 A C -1.757 175.540 177.584 -0.478 0.000 1.119 34 A CA -0.527 51.340 52.037 -0.283 0.000 0.790 34 A CB 1.068 19.895 19.000 -0.288 0.000 1.273 34 A HN 0.806 nan 8.150 nan 0.000 0.452 35 W N 0.652 121.767 121.300 -0.309 0.000 2.532 35 W HA 0.637 5.297 4.660 0.000 0.000 0.321 35 W C -1.087 175.211 176.519 -0.367 0.000 1.037 35 W CA 0.083 57.322 57.345 -0.176 0.000 1.220 35 W CB 1.375 30.822 29.460 -0.022 0.000 1.361 35 W HN 0.627 nan 8.180 nan 0.000 0.468 36 Y N 1.004 121.524 120.300 0.367 0.000 2.567 36 Y HA 0.458 5.008 4.550 0.000 0.000 0.333 36 Y C 0.046 176.060 175.900 0.190 0.000 1.106 36 Y CA -1.332 56.903 58.100 0.225 0.000 1.157 36 Y CB 1.751 40.315 38.460 0.173 0.000 1.277 36 Y HN 0.278 nan 8.280 nan 0.000 0.490 37 Q N 2.092 121.988 119.800 0.160 0.000 2.330 37 Q HA 0.344 4.684 4.340 0.000 0.000 0.269 37 Q C -1.660 174.254 176.000 -0.143 0.000 1.022 37 Q CA -0.858 54.827 55.803 -0.198 0.000 0.796 37 Q CB 1.828 30.414 28.738 -0.254 0.000 1.271 37 Q HN 0.800 nan 8.270 nan 0.000 0.450 38 Q N 3.484 123.155 119.800 -0.215 0.000 2.325 38 Q HA 0.388 4.728 4.340 0.000 0.000 0.270 38 Q C -1.420 174.451 176.000 -0.215 0.000 1.020 38 Q CA -0.532 55.202 55.803 -0.115 0.000 0.785 38 Q CB 1.499 30.264 28.738 0.045 0.000 1.259 38 Q HN 0.469 nan 8.270 nan 0.000 0.452 39 K N 3.733 124.037 120.400 -0.160 0.000 2.087 39 K HA 0.455 4.775 4.320 0.000 0.000 0.255 39 K C -2.364 174.182 176.600 -0.089 0.000 0.988 39 K CA -1.920 54.270 56.287 -0.162 0.000 0.915 39 K CB 0.880 33.333 32.500 -0.078 0.000 1.043 39 K HN 0.465 nan 8.250 nan 0.000 0.457 40 P HA 0.006 nan 4.420 nan 0.000 0.271 40 P C 0.226 177.535 177.300 0.015 0.000 1.220 40 P CA 0.336 63.439 63.100 0.005 0.000 0.768 40 P CB 0.701 32.451 31.700 0.084 0.000 0.848 41 G N 1.565 110.367 108.800 0.004 0.000 2.160 41 G HA2 -0.206 3.755 3.960 0.000 0.000 0.251 41 G HA3 -0.206 3.755 3.960 0.000 0.000 0.251 41 G C 0.051 174.945 174.900 -0.011 0.000 1.008 41 G CA 0.086 45.186 45.100 0.000 0.000 0.724 41 G HN 0.600 nan 8.290 nan 0.000 0.514 42 K N -0.500 119.886 120.400 -0.022 0.000 2.443 42 K HA 0.772 5.092 4.320 0.000 0.000 0.251 42 K C 0.340 176.912 176.600 -0.047 0.000 0.972 42 K CA -0.135 56.136 56.287 -0.027 0.000 0.833 42 K CB 2.084 34.573 32.500 -0.018 0.000 1.317 42 K HN 0.611 nan 8.250 nan 0.000 0.441 43 A N 2.433 125.223 122.820 -0.049 0.000 2.386 43 A HA 0.415 4.735 4.320 0.000 0.000 0.248 43 A C -2.165 175.377 177.584 -0.070 0.000 1.082 43 A CA -0.822 51.171 52.037 -0.073 0.000 0.789 43 A CB -0.608 18.354 19.000 -0.064 0.000 1.025 43 A HN 0.304 nan 8.150 nan 0.000 0.490 44 P HA 0.194 nan 4.420 nan 0.000 0.269 44 P C -0.653 176.654 177.300 0.011 0.000 1.215 44 P CA 0.128 63.191 63.100 -0.061 0.000 0.780 44 P CB 0.409 32.004 31.700 -0.175 0.000 0.898 45 K N 1.382 121.836 120.400 0.090 0.000 2.345 45 K HA 0.375 4.695 4.320 0.000 0.000 0.255 45 K C -0.673 176.057 176.600 0.217 0.000 0.934 45 K CA -1.153 55.203 56.287 0.114 0.000 0.801 45 K CB 1.651 34.183 32.500 0.053 0.000 1.137 45 K HN 0.277 nan 8.250 nan 0.000 0.424 46 L N 4.188 125.512 121.223 0.169 0.000 2.455 46 L HA 0.054 4.394 4.340 0.000 0.000 0.272 46 L C 0.301 177.162 176.870 -0.015 0.000 1.174 46 L CA 0.737 55.562 54.840 -0.024 0.000 0.869 46 L CB 0.154 42.018 42.059 -0.324 0.000 1.130 46 L HN 0.753 nan 8.230 nan 0.000 0.474 47 L N 4.944 126.146 121.223 -0.034 0.000 2.515 47 L HA 0.317 4.658 4.340 0.000 0.000 0.202 47 L C -0.119 176.814 176.870 0.106 0.000 1.056 47 L CA 0.009 54.849 54.840 -0.001 0.000 0.847 47 L CB 0.243 42.226 42.059 -0.127 0.000 1.131 47 L HN 0.435 nan 8.230 nan 0.000 0.484 48 I N -0.169 120.470 120.570 0.114 0.000 2.582 48 I HA 0.280 4.451 4.170 0.000 0.000 0.292 48 I C -1.113 175.113 176.117 0.182 0.000 1.066 48 I CA -0.631 60.766 61.300 0.162 0.000 1.053 48 I CB 1.700 39.839 38.000 0.231 0.000 1.241 48 I HN 0.020 nan 8.210 nan 0.000 0.421 49 Y N 1.946 122.351 120.300 0.176 0.000 2.536 49 Y HA 0.598 5.148 4.550 0.000 0.000 0.347 49 Y C 0.838 176.885 175.900 0.245 0.000 1.000 49 Y CA -1.448 56.725 58.100 0.122 0.000 1.051 49 Y CB 1.488 39.992 38.460 0.073 0.000 1.259 49 Y HN 0.658 nan 8.280 nan 0.000 0.468 50 S N 1.200 117.082 115.700 0.303 0.000 3.581 50 S HA -0.167 4.304 4.470 0.000 0.000 0.354 50 S C 0.954 175.742 174.600 0.312 0.000 1.059 50 S CA 1.444 59.823 58.200 0.299 0.000 1.060 50 S CB -1.679 61.719 63.200 0.331 0.000 0.908 50 S HN 2.596 nan 8.310 nan 0.000 0.475 51 A N -1.290 121.662 122.820 0.220 0.000 2.640 51 A HA -0.258 4.062 4.320 0.000 0.000 0.233 51 A C 1.581 179.288 177.584 0.204 0.000 0.621 51 A CA 1.977 54.174 52.037 0.268 0.000 1.214 51 A CB -2.480 16.739 19.000 0.364 0.000 1.351 51 A HN 2.220 nan 8.150 nan 0.000 0.694 52 S N -1.956 113.779 115.700 0.058 0.000 2.893 52 S HA 0.621 5.091 4.470 0.000 0.000 0.258 52 S C -0.150 174.211 174.600 -0.398 0.000 1.034 52 S CA 0.199 58.294 58.200 -0.176 0.000 1.167 52 S CB -0.075 62.952 63.200 -0.289 0.000 1.137 52 S HN 0.776 nan 8.310 nan 0.000 0.650 53 F N 2.312 122.098 119.950 -0.272 0.000 2.361 53 F HA 0.570 5.098 4.527 0.000 0.000 0.364 53 F C 0.042 175.597 175.800 -0.409 0.000 1.120 53 F CA -1.190 56.531 58.000 -0.466 0.000 1.102 53 F CB 0.884 39.281 39.000 -1.005 0.000 1.183 53 F HN 0.017 nan 8.300 nan 0.000 0.476 54 L N 4.547 125.761 121.223 -0.015 0.000 2.559 54 L HA -0.073 4.267 4.340 0.000 0.000 0.274 54 L C -0.111 176.908 176.870 0.248 0.000 1.205 54 L CA 0.460 55.359 54.840 0.099 0.000 0.907 54 L CB -0.469 41.645 42.059 0.091 0.000 1.153 54 L HN 0.459 nan 8.230 nan 0.000 0.490 55 Y N 2.981 123.409 120.300 0.212 0.000 2.314 55 Y HA 0.162 4.712 4.550 0.000 0.000 0.334 55 Y C 0.929 176.925 175.900 0.161 0.000 1.266 55 Y CA -0.152 58.117 58.100 0.280 0.000 1.391 55 Y CB 0.994 39.588 38.460 0.224 0.000 1.306 55 Y HN 0.698 nan 8.280 nan 0.000 0.558 56 S N 2.417 117.792 115.700 -0.541 0.000 2.561 56 S HA 0.250 4.720 4.470 0.000 0.000 0.294 56 S C 1.185 175.729 174.600 -0.094 0.000 1.294 56 S CA 0.935 58.938 58.200 -0.329 0.000 1.055 56 S CB -0.626 62.285 63.200 -0.480 0.000 0.819 56 S HN 1.641 nan 8.310 nan 0.000 0.503 57 G N 2.504 111.292 108.800 -0.020 0.000 2.234 57 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 57 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 57 G C 0.182 175.126 174.900 0.074 0.000 0.987 57 G CA 0.165 45.286 45.100 0.034 0.000 0.625 57 G HN 1.258 nan 8.290 nan 0.000 0.532 58 V N 2.901 122.868 119.914 0.090 0.000 2.555 58 V HA 0.381 4.501 4.120 0.000 0.000 0.286 58 V C -1.238 174.957 176.094 0.170 0.000 1.044 58 V CA -1.157 61.207 62.300 0.108 0.000 1.026 58 V CB 0.962 32.825 31.823 0.066 0.000 0.981 58 V HN 0.178 nan 8.190 nan 0.000 0.480 59 P HA 0.000 nan 4.420 nan 0.000 0.262 59 P C 0.934 178.375 177.300 0.235 0.000 1.182 59 P CA 0.293 63.536 63.100 0.240 0.000 0.761 59 P CB 0.497 32.373 31.700 0.293 0.000 0.795 60 S N 3.986 119.756 115.700 0.118 0.000 2.500 60 S HA -0.192 4.278 4.470 0.000 0.000 0.239 60 S C 1.543 176.166 174.600 0.040 0.000 0.989 60 S CA 0.535 58.782 58.200 0.080 0.000 0.951 60 S CB -0.667 62.555 63.200 0.037 0.000 0.759 60 S HN 0.568 nan 8.310 nan 0.000 0.523 61 R N -0.236 120.259 120.500 -0.009 0.000 2.293 61 R HA 0.071 4.412 4.340 0.000 0.000 0.219 61 R C -0.381 175.771 176.300 -0.247 0.000 1.091 61 R CA 0.460 56.472 56.100 -0.147 0.000 1.004 61 R CB -0.628 29.539 30.300 -0.221 0.000 0.865 61 R HN 0.433 nan 8.270 nan 0.000 0.469 62 F N 1.710 121.631 119.950 -0.047 0.000 2.385 62 F HA 0.325 4.852 4.527 0.000 0.000 0.336 62 F C 0.442 176.185 175.800 -0.095 0.000 1.100 62 F CA -0.190 57.761 58.000 -0.082 0.000 1.116 62 F CB 1.698 40.673 39.000 -0.042 0.000 1.166 62 F HN 0.108 nan 8.300 nan 0.000 0.511 63 S N 0.991 116.712 115.700 0.035 0.000 2.537 63 S HA 0.826 5.296 4.470 0.000 0.000 0.271 63 S C -0.892 173.641 174.600 -0.112 0.000 1.148 63 S CA -0.878 57.298 58.200 -0.038 0.000 0.868 63 S CB 1.461 64.625 63.200 -0.060 0.000 1.115 63 S HN 0.979 nan 8.310 nan 0.000 0.461 64 G N 0.684 109.430 108.800 -0.089 0.000 2.495 64 G HA2 0.712 4.672 3.960 0.000 0.000 0.318 64 G HA3 0.712 4.672 3.960 0.000 0.000 0.318 64 G C -0.475 174.429 174.900 0.007 0.000 1.257 64 G CA -0.384 44.680 45.100 -0.061 0.000 0.962 64 G HN 1.451 nan 8.290 nan 0.000 0.483 65 S N -0.050 115.687 115.700 0.061 0.000 2.740 65 S HA 0.986 5.456 4.470 0.000 0.000 0.300 65 S C 0.033 174.734 174.600 0.170 0.000 1.147 65 S CA -0.245 57.994 58.200 0.064 0.000 0.871 65 S CB 1.904 65.100 63.200 -0.007 0.000 1.173 65 S HN 2.495 nan 8.310 nan 0.000 0.510 66 G N -0.404 108.414 108.800 0.030 0.000 2.375 66 G HA2 0.439 4.399 3.960 0.000 0.000 0.663 66 G HA3 0.439 4.399 3.960 0.000 0.000 0.663 66 G C -0.583 174.143 174.900 -0.291 0.000 1.391 66 G CA -0.149 44.811 45.100 -0.234 0.000 0.949 66 G HN 2.149 nan 8.290 nan 0.000 0.646 67 S N -0.636 114.627 115.700 -0.727 0.000 2.949 67 S HA 0.642 5.113 4.470 0.000 0.000 0.136 67 S C 0.810 175.185 174.600 -0.375 0.000 0.855 67 S CA 0.787 58.796 58.200 -0.318 0.000 0.869 67 S CB 0.373 63.479 63.200 -0.156 0.000 1.577 67 S HN 2.909 nan 8.310 nan 0.000 0.602 68 G N 1.956 110.486 108.800 -0.450 0.000 3.432 68 G HA2 -0.025 3.935 3.960 0.000 0.000 0.188 68 G HA3 -0.025 3.935 3.960 0.000 0.000 0.188 68 G C 0.733 175.549 174.900 -0.141 0.000 2.301 68 G CA 0.714 45.678 45.100 -0.227 0.000 1.337 68 G HN 1.512 nan 8.290 nan 0.000 0.406 69 T N -1.784 112.635 114.554 -0.224 0.000 3.010 69 T HA 0.375 4.725 4.350 0.000 0.000 0.253 69 T C -0.255 174.425 174.700 -0.033 0.000 0.939 69 T CA 1.044 63.120 62.100 -0.040 0.000 0.910 69 T CB 0.996 69.838 68.868 -0.043 0.000 1.226 69 T HN 0.256 nan 8.240 nan 0.000 0.508 70 D N 0.999 121.249 120.400 -0.249 0.000 2.192 70 D HA 0.696 5.336 4.640 0.000 0.000 0.246 70 D C -1.184 174.857 176.300 -0.431 0.000 1.042 70 D CA -0.248 53.662 54.000 -0.151 0.000 0.847 70 D CB 1.144 41.881 40.800 -0.105 0.000 1.186 70 D HN 0.238 nan 8.370 nan 0.000 0.461 71 F N -0.107 119.898 119.950 0.091 0.000 2.613 71 F HA 0.623 5.151 4.527 0.000 0.000 0.314 71 F C 0.058 176.010 175.800 0.252 0.000 1.075 71 F CA -0.768 57.332 58.000 0.167 0.000 0.945 71 F CB 2.275 41.403 39.000 0.212 0.000 1.310 71 F HN -0.031 nan 8.300 nan 0.000 0.467 72 T N 2.602 117.400 114.554 0.407 0.000 3.011 72 T HA 0.447 4.797 4.350 0.000 0.000 0.303 72 T C -1.321 173.331 174.700 -0.079 0.000 0.997 72 T CA -0.423 61.780 62.100 0.172 0.000 1.007 72 T CB 1.573 70.469 68.868 0.046 0.000 1.017 72 T HN 0.417 nan 8.240 nan 0.000 0.443 73 L N 3.126 124.051 121.223 -0.496 0.000 2.375 73 L HA 0.729 5.069 4.340 0.000 0.000 0.271 73 L C -0.230 176.389 176.870 -0.418 0.000 1.107 73 L CA 0.505 54.861 54.840 -0.807 0.000 0.806 73 L CB 1.090 42.257 42.059 -1.487 0.000 1.146 73 L HN 0.749 nan 8.230 nan 0.000 0.447 74 T N 5.843 120.208 114.554 -0.316 0.000 3.031 74 T HA 0.508 4.858 4.350 0.000 0.000 0.305 74 T C -0.407 174.147 174.700 -0.242 0.000 0.985 74 T CA -0.209 61.751 62.100 -0.232 0.000 1.008 74 T CB 0.550 69.319 68.868 -0.165 0.000 1.005 74 T HN 0.391 nan 8.240 nan 0.000 0.444 75 I N 2.983 123.373 120.570 -0.301 0.000 2.307 75 I HA 0.237 4.407 4.170 0.000 0.000 0.289 75 I C 1.606 177.548 176.117 -0.291 0.000 1.021 75 I CA -0.584 60.462 61.300 -0.423 0.000 1.224 75 I CB 1.495 39.190 38.000 -0.508 0.000 1.376 75 I HN 0.728 nan 8.210 nan 0.000 0.470 76 S N 2.866 118.411 115.700 -0.258 0.000 2.406 76 S HA -0.016 4.455 4.470 0.000 0.000 0.224 76 S C 1.013 175.523 174.600 -0.151 0.000 1.030 76 S CA 0.214 58.311 58.200 -0.171 0.000 0.958 76 S CB 0.173 63.291 63.200 -0.137 0.000 0.811 76 S HN 0.554 nan 8.310 nan 0.000 0.489 77 S N 1.283 116.878 115.700 -0.175 0.000 2.259 77 S HA 0.514 4.985 4.470 0.000 0.000 0.181 77 S C -0.749 173.765 174.600 -0.143 0.000 1.589 77 S CA -0.798 57.324 58.200 -0.131 0.000 1.234 77 S CB 0.071 63.209 63.200 -0.102 0.000 1.119 77 S HN 0.466 nan 8.310 nan 0.000 0.458 78 L N 4.044 125.189 121.223 -0.130 0.000 2.485 78 L HA 0.372 4.712 4.340 0.000 0.000 0.275 78 L C -0.011 176.816 176.870 -0.073 0.000 1.207 78 L CA 1.196 55.964 54.840 -0.120 0.000 0.855 78 L CB 0.515 42.523 42.059 -0.084 0.000 1.114 78 L HN 0.518 nan 8.230 nan 0.000 0.485 79 Q N 4.927 124.700 119.800 -0.045 0.000 2.399 79 Q HA 0.392 4.732 4.340 0.000 0.000 0.276 79 Q C -1.971 174.049 176.000 0.034 0.000 1.098 79 Q CA -1.837 53.962 55.803 -0.007 0.000 0.827 79 Q CB 1.400 30.139 28.738 0.002 0.000 1.386 79 Q HN 0.374 nan 8.270 nan 0.000 0.443 80 P HA -0.229 nan 4.420 nan 0.000 0.214 80 P C 1.023 178.386 177.300 0.105 0.000 1.163 80 P CA 1.628 64.751 63.100 0.038 0.000 0.889 80 P CB 0.211 31.909 31.700 -0.003 0.000 0.790 81 E N -0.145 120.115 120.200 0.100 0.000 2.339 81 E HA -0.240 4.110 4.350 0.000 0.000 0.201 81 E C 0.733 177.451 176.600 0.197 0.000 1.015 81 E CA 1.413 57.897 56.400 0.139 0.000 0.841 81 E CB -1.291 28.476 29.700 0.111 0.000 0.754 81 E HN 0.307 nan 8.360 nan 0.000 0.508 82 D N 0.526 121.053 120.400 0.212 0.000 2.363 82 D HA -0.016 4.624 4.640 0.000 0.000 0.226 82 D C 0.235 176.733 176.300 0.329 0.000 1.020 82 D CA -0.015 54.163 54.000 0.296 0.000 0.892 82 D CB -0.615 40.318 40.800 0.221 0.000 0.900 82 D HN 0.200 nan 8.370 nan 0.000 0.531 83 F N 1.766 121.805 119.950 0.147 0.000 2.602 83 F HA 0.267 4.795 4.527 0.000 0.000 0.385 83 F C 0.188 176.061 175.800 0.120 0.000 1.063 83 F CA -0.347 57.733 58.000 0.134 0.000 1.233 83 F CB 0.214 39.253 39.000 0.065 0.000 1.067 83 F HN -0.009 nan 8.300 nan 0.000 0.564 84 A N 3.705 126.161 122.820 -0.607 0.000 2.415 84 A HA 0.558 4.878 4.320 0.000 0.000 0.294 84 A C -0.999 176.317 177.584 -0.447 0.000 1.019 84 A CA -0.716 50.913 52.037 -0.680 0.000 0.603 84 A CB 0.470 19.132 19.000 -0.564 0.000 1.382 84 A HN 0.629 nan 8.150 nan 0.000 0.483 85 T N 0.900 115.171 114.554 -0.471 0.000 2.823 85 T HA 0.649 4.999 4.350 0.000 0.000 0.279 85 T C -1.537 172.857 174.700 -0.510 0.000 0.998 85 T CA 0.214 62.113 62.100 -0.335 0.000 0.994 85 T CB 0.473 69.172 68.868 -0.282 0.000 0.960 85 T HN 0.371 nan 8.240 nan 0.000 0.448 86 Y N 1.787 121.949 120.300 -0.231 0.000 2.335 86 Y HA 0.513 5.063 4.550 0.000 0.000 0.338 86 Y C -0.591 175.243 175.900 -0.109 0.000 0.977 86 Y CA -1.063 57.021 58.100 -0.027 0.000 1.114 86 Y CB 1.012 39.556 38.460 0.139 0.000 1.182 86 Y HN 0.574 nan 8.280 nan 0.000 0.463 87 Y N 2.145 122.678 120.300 0.389 0.000 2.352 87 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 87 Y C 0.324 176.332 175.900 0.181 0.000 0.992 87 Y CA -1.397 56.871 58.100 0.281 0.000 1.100 87 Y CB 1.161 39.741 38.460 0.201 0.000 1.192 87 Y HN 0.740 nan 8.280 nan 0.000 0.458 88 c N 2.535 121.102 118.600 -0.054 0.000 2.364 88 c HA 0.773 5.343 4.570 0.000 0.000 0.356 88 c C -0.453 173.566 174.090 -0.118 0.000 1.201 88 c CA -0.625 55.336 56.329 -0.614 0.000 2.227 88 c CB 1.131 42.887 42.510 -1.257 0.000 2.387 88 c HN 0.883 nan 8.230 nan 0.000 0.546 89 Q N 1.414 121.068 119.800 -0.243 0.000 2.359 89 Q HA 0.459 4.799 4.340 0.000 0.000 0.274 89 Q C -1.436 174.371 176.000 -0.322 0.000 1.074 89 Q CA -0.139 55.503 55.803 -0.268 0.000 0.810 89 Q CB 2.231 30.828 28.738 -0.236 0.000 1.342 89 Q HN 0.946 nan 8.270 nan 0.000 0.427 90 Q N 0.866 120.491 119.800 -0.291 0.000 2.243 90 Q HA 0.669 5.009 4.340 0.000 0.000 0.252 90 Q C -0.902 175.017 176.000 -0.135 0.000 0.909 90 Q CA -0.257 55.418 55.803 -0.212 0.000 0.922 90 Q CB 1.702 30.353 28.738 -0.146 0.000 1.215 90 Q HN 0.542 nan 8.270 nan 0.000 0.427 91 A N 3.240 126.035 122.820 -0.042 0.000 2.956 91 A HA 0.248 4.568 4.320 0.000 0.000 0.294 91 A C -0.530 177.114 177.584 0.099 0.000 0.993 91 A CA -0.656 51.380 52.037 -0.002 0.000 1.032 91 A CB -0.673 18.325 19.000 -0.004 0.000 1.129 91 A HN 0.982 nan 8.150 nan 0.000 0.505 92 W N -0.087 121.141 121.300 -0.119 0.000 4.168 92 W HA 0.453 5.113 4.660 0.000 0.000 0.211 92 W C 0.499 176.922 176.519 -0.160 0.000 1.002 92 W CA 0.942 58.219 57.345 -0.114 0.000 1.903 92 W CB -0.005 29.397 29.460 -0.097 0.000 0.828 92 W HN 0.422 nan 8.180 nan 0.000 0.876 93 A N 0.709 123.555 122.820 0.044 0.000 2.346 93 A HA 0.157 4.478 4.320 0.000 0.000 0.252 93 A C 0.282 177.773 177.584 -0.155 0.000 1.089 93 A CA 0.030 51.988 52.037 -0.131 0.000 0.797 93 A CB -0.097 18.914 19.000 0.019 0.000 1.047 93 A HN 0.364 nan 8.150 nan 0.000 0.494 94 Y N 0.096 120.357 120.300 -0.065 0.000 2.193 94 Y HA -0.102 4.448 4.550 0.000 0.000 0.285 94 Y C 0.755 176.622 175.900 -0.054 0.000 1.166 94 Y CA 1.324 59.384 58.100 -0.067 0.000 1.181 94 Y CB -0.673 37.754 38.460 -0.055 0.000 0.976 94 Y HN 0.360 nan 8.280 nan 0.000 0.520 95 L N 1.662 122.950 121.223 0.109 0.000 2.280 95 L HA 0.383 4.724 4.340 0.000 0.000 0.287 95 L C -2.396 174.461 176.870 -0.021 0.000 1.023 95 L CA -2.249 52.614 54.840 0.039 0.000 0.819 95 L CB 1.291 43.376 42.059 0.043 0.000 1.212 95 L HN -0.218 nan 8.230 nan 0.000 0.420 96 P HA 0.236 nan 4.420 nan 0.000 0.270 96 P C -0.648 176.525 177.300 -0.212 0.000 1.223 96 P CA -0.229 62.767 63.100 -0.175 0.000 0.785 96 P CB 0.906 32.465 31.700 -0.234 0.000 0.923 97 T N -1.702 112.660 114.554 -0.321 0.000 2.889 97 T HA 0.707 5.057 4.350 0.000 0.000 0.315 97 T C -0.983 173.466 174.700 -0.418 0.000 1.291 97 T CA -0.642 61.300 62.100 -0.264 0.000 1.028 97 T CB 0.695 69.514 68.868 -0.082 0.000 1.235 97 T HN 0.042 nan 8.240 nan 0.000 0.491 98 F N 0.156 120.087 119.950 -0.032 0.000 2.541 98 F HA 0.750 5.277 4.527 0.000 0.000 0.331 98 F C 1.296 177.113 175.800 0.029 0.000 1.057 98 F CA -0.702 57.290 58.000 -0.012 0.000 0.975 98 F CB 1.327 40.300 39.000 -0.046 0.000 1.246 98 F HN 1.009 nan 8.300 nan 0.000 0.484 99 G N 0.209 109.175 108.800 0.276 0.000 2.634 99 G HA2 0.251 4.211 3.960 0.000 0.000 0.255 99 G HA3 0.251 4.211 3.960 0.000 0.000 0.255 99 G C 0.492 175.579 174.900 0.311 0.000 1.205 99 G CA -0.429 44.800 45.100 0.216 0.000 0.884 99 G HN 0.657 nan 8.290 nan 0.000 0.549 100 Q N 0.039 119.969 119.800 0.215 0.000 2.297 100 Q HA 0.206 4.547 4.340 0.000 0.000 0.204 100 Q C 0.837 176.975 176.000 0.230 0.000 0.962 100 Q CA 1.152 57.085 55.803 0.216 0.000 0.879 100 Q CB -0.373 28.445 28.738 0.133 0.000 0.947 100 Q HN 1.888 nan 8.270 nan 0.000 0.462 101 G N -0.013 108.852 108.800 0.109 0.000 2.674 101 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 101 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 101 G C -1.058 173.793 174.900 -0.082 0.000 1.195 101 G CA -0.325 44.640 45.100 -0.225 0.000 0.776 101 G HN 0.163 nan 8.290 nan 0.000 0.654 102 T N 1.679 116.201 114.554 -0.053 0.000 2.770 102 T HA 0.543 4.893 4.350 0.000 0.000 0.283 102 T C 0.290 175.027 174.700 0.063 0.000 0.988 102 T CA -0.453 61.678 62.100 0.052 0.000 0.957 102 T CB 1.514 70.455 68.868 0.122 0.000 0.930 102 T HN 0.670 nan 8.240 nan 0.000 0.443 103 K N 3.605 124.042 120.400 0.063 0.000 2.264 103 K HA 0.507 4.827 4.320 0.000 0.000 0.277 103 K C -0.766 175.922 176.600 0.147 0.000 1.067 103 K CA -0.521 55.815 56.287 0.081 0.000 0.900 103 K CB 0.480 33.026 32.500 0.076 0.000 1.124 103 K HN 0.333 nan 8.250 nan 0.000 0.469 104 V N 4.139 124.170 119.914 0.196 0.000 2.439 104 V HA 0.263 4.383 4.120 0.000 0.000 0.282 104 V C 0.030 176.324 176.094 0.333 0.000 1.039 104 V CA -0.568 61.865 62.300 0.221 0.000 0.913 104 V CB 1.286 33.239 31.823 0.217 0.000 0.983 104 V HN 0.785 nan 8.190 nan 0.000 0.460 105 E N 3.955 124.335 120.200 0.301 0.000 2.212 105 E HA 0.430 4.780 4.350 0.000 0.000 0.268 105 E C -1.455 175.290 176.600 0.241 0.000 0.902 105 E CA -0.787 55.824 56.400 0.351 0.000 0.779 105 E CB 1.931 31.823 29.700 0.321 0.000 1.172 105 E HN 0.430 nan 8.360 nan 0.000 0.409 106 I N 3.316 123.999 120.570 0.187 0.000 2.365 106 I HA 0.249 4.419 4.170 0.000 0.000 0.291 106 I C 0.499 176.627 176.117 0.019 0.000 1.004 106 I CA -0.323 61.021 61.300 0.075 0.000 1.311 106 I CB 0.797 38.800 38.000 0.005 0.000 1.401 106 I HN 0.358 nan 8.210 nan 0.000 0.491 107 K N 7.054 127.441 120.400 -0.022 0.000 2.234 107 K HA 0.448 4.768 4.320 0.000 0.000 0.277 107 K C -0.243 176.173 176.600 -0.306 0.000 1.038 107 K CA -0.529 55.698 56.287 -0.099 0.000 0.888 107 K CB 1.108 33.634 32.500 0.044 0.000 1.091 107 K HN 0.699 nan 8.250 nan 0.000 0.467 108 R N 1.068 121.142 120.500 -0.710 0.000 2.939 108 R HA 0.409 4.749 4.340 0.000 0.000 0.254 108 R C -0.421 175.682 176.300 -0.328 0.000 1.123 108 R CA -0.887 54.922 56.100 -0.485 0.000 1.020 108 R CB 0.273 30.274 30.300 -0.498 0.000 1.206 108 R HN 0.187 nan 8.270 nan 0.000 0.491 109 T N 0.839 115.302 114.554 -0.152 0.000 2.934 109 T HA 0.024 4.374 4.350 0.000 0.000 0.321 109 T C 0.196 174.929 174.700 0.054 0.000 1.080 109 T CA 0.011 62.092 62.100 -0.032 0.000 1.132 109 T CB 0.273 69.132 68.868 -0.015 0.000 1.039 109 T HN 0.293 nan 8.240 nan 0.000 0.543 110 V N 2.690 122.688 119.914 0.140 0.000 2.585 110 V HA 0.421 4.541 4.120 0.000 0.000 0.296 110 V C 0.592 176.822 176.094 0.227 0.000 1.035 110 V CA -0.402 62.048 62.300 0.249 0.000 1.084 110 V CB 0.617 32.547 31.823 0.179 0.000 0.953 110 V HN 1.004 nan 8.190 nan 0.000 0.483 111 A N 4.699 127.717 122.820 0.329 0.000 2.310 111 A HA 0.795 5.115 4.320 0.000 0.000 0.304 111 A C 0.250 178.008 177.584 0.290 0.000 1.231 111 A CA -0.326 51.863 52.037 0.254 0.000 0.799 111 A CB 0.833 19.961 19.000 0.214 0.000 1.162 111 A HN 1.290 nan 8.150 nan 0.000 0.486 112 A N 5.111 128.052 122.820 0.201 0.000 2.520 112 A HA 0.563 4.883 4.320 0.000 0.000 0.245 112 A C -1.960 175.671 177.584 0.080 0.000 1.072 112 A CA -0.832 51.296 52.037 0.151 0.000 0.761 112 A CB -0.426 18.632 19.000 0.097 0.000 1.004 112 A HN 0.629 nan 8.150 nan 0.000 0.499 113 P HA 0.188 nan 4.420 nan 0.000 0.274 113 P C -0.547 176.748 177.300 -0.007 0.000 1.237 113 P CA -0.226 62.883 63.100 0.016 0.000 0.793 113 P CB 0.870 32.434 31.700 -0.228 0.000 0.977 114 S N 0.593 116.321 115.700 0.048 0.000 2.438 114 S HA 0.326 4.796 4.470 0.000 0.000 0.293 114 S C 0.060 174.553 174.600 -0.178 0.000 1.141 114 S CA -0.622 57.523 58.200 -0.092 0.000 1.080 114 S CB 0.576 63.814 63.200 0.064 0.000 0.978 114 S HN 0.192 nan 8.310 nan 0.000 0.479 115 V N 4.943 124.630 119.914 -0.379 0.000 2.394 115 V HA 0.523 4.644 4.120 0.000 0.000 0.282 115 V C -0.762 175.006 176.094 -0.543 0.000 1.031 115 V CA -0.418 61.707 62.300 -0.292 0.000 0.881 115 V CB 0.420 32.108 31.823 -0.225 0.000 0.982 115 V HN 0.752 nan 8.190 nan 0.000 0.451 116 F N 4.628 124.508 119.950 -0.117 0.000 2.561 116 F HA 0.693 5.220 4.527 0.000 0.000 0.321 116 F C -0.084 175.528 175.800 -0.314 0.000 1.065 116 F CA -0.799 57.050 58.000 -0.251 0.000 0.934 116 F CB 2.011 40.813 39.000 -0.330 0.000 1.215 116 F HN 0.306 nan 8.300 nan 0.000 0.471 117 I N 2.109 122.538 120.570 -0.234 0.000 2.533 117 I HA 0.522 4.692 4.170 0.000 0.000 0.290 117 I C -1.836 174.093 176.117 -0.314 0.000 1.056 117 I CA -0.552 60.673 61.300 -0.125 0.000 1.057 117 I CB 1.133 39.195 38.000 0.103 0.000 1.240 117 I HN 0.398 nan 8.210 nan 0.000 0.423 118 F N 8.007 128.041 119.950 0.140 0.000 2.482 118 F HA 0.643 5.170 4.527 0.000 0.000 0.331 118 F C -2.242 173.484 175.800 -0.124 0.000 1.115 118 F CA -2.295 55.704 58.000 -0.001 0.000 0.955 118 F CB 1.207 40.210 39.000 0.005 0.000 1.136 118 F HN 0.273 nan 8.300 nan 0.000 0.452 119 P HA 0.325 nan 4.420 nan 0.000 0.279 119 P C -2.532 174.640 177.300 -0.213 0.000 1.276 119 P CA -1.451 61.385 63.100 -0.439 0.000 0.801 119 P CB 0.047 31.203 31.700 -0.907 0.000 1.127 120 P HA 0.095 nan 4.420 nan 0.000 0.275 120 P C -0.524 176.684 177.300 -0.153 0.000 1.270 120 P CA -0.016 62.947 63.100 -0.228 0.000 0.791 120 P CB 0.216 31.696 31.700 -0.366 0.000 1.089 121 S N -1.813 113.814 115.700 -0.121 0.000 2.536 121 S HA 0.288 4.758 4.470 0.000 0.000 0.298 121 S C 0.586 175.150 174.600 -0.060 0.000 1.083 121 S CA -0.519 57.635 58.200 -0.077 0.000 0.995 121 S CB 1.280 64.438 63.200 -0.069 0.000 1.058 121 S HN 0.214 nan 8.310 nan 0.000 0.488 122 D N 1.516 121.898 120.400 -0.030 0.000 2.192 122 D HA -0.215 4.425 4.640 0.000 0.000 0.189 122 D C 1.649 177.933 176.300 -0.026 0.000 1.007 122 D CA 2.249 56.240 54.000 -0.015 0.000 0.859 122 D CB -0.244 40.554 40.800 -0.003 0.000 0.936 122 D HN 0.878 nan 8.370 nan 0.000 0.447 123 E N -0.119 120.062 120.200 -0.032 0.000 2.108 123 E HA -0.343 4.007 4.350 0.000 0.000 0.203 123 E C 2.041 178.616 176.600 -0.041 0.000 1.022 123 E CA 1.718 58.097 56.400 -0.034 0.000 0.823 123 E CB -0.057 29.620 29.700 -0.039 0.000 0.744 123 E HN 0.369 nan 8.360 nan 0.000 0.456 124 Q N -0.198 119.566 119.800 -0.059 0.000 2.020 124 Q HA -0.177 4.163 4.340 0.000 0.000 0.198 124 Q C 2.335 178.294 176.000 -0.069 0.000 0.974 124 Q CA 1.181 56.941 55.803 -0.072 0.000 0.829 124 Q CB -0.027 28.650 28.738 -0.101 0.000 0.894 124 Q HN 0.240 nan 8.270 nan 0.000 0.433 125 L N 1.359 122.540 121.223 -0.071 0.000 2.043 125 L HA -0.228 4.112 4.340 0.000 0.000 0.212 125 L C 2.484 179.341 176.870 -0.021 0.000 1.075 125 L CA 1.897 56.707 54.840 -0.050 0.000 0.752 125 L CB -0.583 41.466 42.059 -0.017 0.000 0.891 125 L HN 0.180 nan 8.230 nan 0.000 0.432 126 K N -0.430 119.960 120.400 -0.017 0.000 2.152 126 K HA -0.200 4.121 4.320 0.000 0.000 0.206 126 K C 2.346 178.939 176.600 -0.012 0.000 1.048 126 K CA 1.466 57.748 56.287 -0.008 0.000 0.933 126 K CB -0.039 32.456 32.500 -0.009 0.000 0.721 126 K HN 0.502 nan 8.250 nan 0.000 0.447 127 S N -1.653 114.034 115.700 -0.021 0.000 2.357 127 S HA 0.013 4.483 4.470 0.000 0.000 0.221 127 S C 1.628 176.217 174.600 -0.017 0.000 1.031 127 S CA 1.155 59.343 58.200 -0.020 0.000 0.982 127 S CB 0.227 63.410 63.200 -0.028 0.000 0.853 127 S HN 0.486 nan 8.310 nan 0.000 0.458 128 G N -0.400 108.387 108.800 -0.022 0.000 4.081 128 G HA2 0.192 4.152 3.960 0.000 0.000 0.192 128 G HA3 0.192 4.152 3.960 0.000 0.000 0.192 128 G C 0.010 174.897 174.900 -0.022 0.000 0.917 128 G CA 0.254 45.344 45.100 -0.016 0.000 0.915 128 G HN 0.583 nan 8.290 nan 0.000 0.330 129 T N 0.814 115.342 114.554 -0.042 0.000 2.924 129 T HA 0.799 5.149 4.350 0.000 0.000 0.291 129 T C -0.466 174.165 174.700 -0.114 0.000 1.045 129 T CA 0.298 62.361 62.100 -0.062 0.000 1.015 129 T CB 2.101 70.936 68.868 -0.055 0.000 1.103 129 T HN 1.068 nan 8.240 nan 0.000 0.496 130 A N 1.112 123.827 122.820 -0.175 0.000 2.374 130 A HA 0.852 5.172 4.320 0.000 0.000 0.317 130 A C -0.604 176.804 177.584 -0.294 0.000 1.094 130 A CA -0.713 51.139 52.037 -0.308 0.000 0.765 130 A CB 1.412 20.050 19.000 -0.603 0.000 1.268 130 A HN 0.677 nan 8.150 nan 0.000 0.438 131 S N -0.089 115.439 115.700 -0.286 0.000 2.575 131 S HA 0.589 5.059 4.470 0.000 0.000 0.278 131 S C -1.087 173.391 174.600 -0.204 0.000 1.139 131 S CA -0.480 57.588 58.200 -0.220 0.000 0.954 131 S CB 1.735 64.852 63.200 -0.139 0.000 1.054 131 S HN 0.784 nan 8.310 nan 0.000 0.483 132 V N 3.117 122.913 119.914 -0.198 0.000 2.378 132 V HA 0.473 4.594 4.120 0.000 0.000 0.288 132 V C -0.195 175.958 176.094 0.100 0.000 1.016 132 V CA -0.721 61.525 62.300 -0.090 0.000 0.840 132 V CB 1.378 33.113 31.823 -0.148 0.000 0.994 132 V HN 0.696 nan 8.190 nan 0.000 0.431 133 V N 3.183 123.262 119.914 0.276 0.000 2.644 133 V HA 0.359 4.479 4.120 0.000 0.000 0.295 133 V C 0.148 176.571 176.094 0.548 0.000 1.053 133 V CA -0.400 62.144 62.300 0.407 0.000 0.987 133 V CB 1.743 33.788 31.823 0.371 0.000 1.006 133 V HN 0.994 nan 8.190 nan 0.000 0.472 134 c N 6.414 125.307 118.600 0.489 0.000 2.814 134 c HA 0.497 5.068 4.570 0.000 0.000 0.269 134 c C -0.325 173.902 174.090 0.227 0.000 1.090 134 c CA -0.793 55.697 56.329 0.269 0.000 1.492 134 c CB -0.489 42.021 42.510 -0.001 0.000 1.825 134 c HN 0.815 nan 8.230 nan 0.000 0.442 135 L N 5.739 127.138 121.223 0.295 0.000 2.477 135 L HA 0.395 4.735 4.340 0.000 0.000 0.272 135 L C -0.619 176.418 176.870 0.277 0.000 1.157 135 L CA 0.646 55.675 54.840 0.314 0.000 0.889 135 L CB 0.390 42.689 42.059 0.400 0.000 1.158 135 L HN 0.515 nan 8.230 nan 0.000 0.473 136 L N 5.915 127.287 121.223 0.249 0.000 2.314 136 L HA 0.390 4.730 4.340 0.000 0.000 0.275 136 L C 0.065 177.180 176.870 0.408 0.000 1.068 136 L CA -0.021 54.964 54.840 0.243 0.000 0.894 136 L CB 0.078 42.192 42.059 0.092 0.000 1.275 136 L HN 0.606 nan 8.230 nan 0.000 0.432 137 N N 3.625 122.546 118.700 0.368 0.000 2.497 137 N HA 0.107 4.847 4.740 0.000 0.000 0.271 137 N C -0.395 175.272 175.510 0.262 0.000 1.142 137 N CA 0.176 53.402 53.050 0.293 0.000 0.965 137 N CB 0.289 38.957 38.487 0.302 0.000 1.077 137 N HN 0.395 nan 8.380 nan 0.000 0.462 138 N N 1.967 120.729 118.700 0.103 0.000 2.424 138 N HA -0.232 4.508 4.740 0.000 0.000 0.295 138 N C -1.283 174.295 175.510 0.114 0.000 1.468 138 N CA 1.099 54.151 53.050 0.004 0.000 0.651 138 N CB -1.131 37.381 38.487 0.042 0.000 0.969 138 N HN 0.542 nan 8.380 nan 0.000 0.482 139 F N -0.028 119.955 119.950 0.055 0.000 2.711 139 F HA 0.795 5.322 4.527 0.000 0.000 0.313 139 F C -1.307 174.640 175.800 0.244 0.000 1.141 139 F CA -1.236 56.780 58.000 0.028 0.000 0.941 139 F CB 1.406 40.229 39.000 -0.295 0.000 1.349 139 F HN 0.176 nan 8.300 nan 0.000 0.464 140 Y N 1.675 122.253 120.300 0.463 0.000 2.480 140 Y HA 0.586 5.136 4.550 0.000 0.000 0.329 140 Y C -3.044 173.171 175.900 0.524 0.000 1.127 140 Y CA -2.052 56.327 58.100 0.465 0.000 1.037 140 Y CB 2.652 41.254 38.460 0.237 0.000 1.320 140 Y HN 0.509 nan 8.280 nan 0.000 0.446 141 P HA 0.212 nan 4.420 nan 0.000 0.277 141 P C -0.001 177.287 177.300 -0.019 0.000 1.271 141 P CA -0.192 62.474 63.100 -0.723 0.000 0.795 141 P CB 1.094 32.427 31.700 -0.612 0.000 1.101 142 R N 0.200 120.523 120.500 -0.296 0.000 2.193 142 R HA -0.112 4.228 4.340 0.000 0.000 0.229 142 R C 0.172 176.460 176.300 -0.020 0.000 1.110 142 R CA 1.085 56.990 56.100 -0.326 0.000 0.988 142 R CB -0.416 29.289 30.300 -0.992 0.000 0.871 142 R HN 0.445 nan 8.270 nan 0.000 0.458 143 E N 0.944 121.112 120.200 -0.053 0.000 1.985 143 E HA 0.224 4.574 4.350 0.000 0.000 0.268 143 E C -1.056 175.551 176.600 0.011 0.000 1.219 143 E CA 0.165 56.543 56.400 -0.038 0.000 0.942 143 E CB 1.227 30.882 29.700 -0.074 0.000 1.045 143 E HN 0.371 nan 8.360 nan 0.000 0.413 144 A N 3.842 126.656 122.820 -0.010 0.000 2.427 144 A HA 0.418 4.739 4.320 0.000 0.000 0.298 144 A C -0.790 176.744 177.584 -0.084 0.000 1.036 144 A CA -0.889 51.111 52.037 -0.062 0.000 0.701 144 A CB 1.179 20.003 19.000 -0.294 0.000 1.250 144 A HN 0.421 nan 8.150 nan 0.000 0.412 145 K N 2.115 122.465 120.400 -0.084 0.000 2.227 145 K HA 0.584 4.905 4.320 0.000 0.000 0.280 145 K C -1.167 175.371 176.600 -0.104 0.000 1.041 145 K CA -0.254 55.989 56.287 -0.074 0.000 0.905 145 K CB 0.909 33.372 32.500 -0.063 0.000 1.068 145 K HN 0.457 nan 8.250 nan 0.000 0.470 146 V N 4.755 124.615 119.914 -0.090 0.000 2.448 146 V HA 0.302 4.422 4.120 0.000 0.000 0.295 146 V C -0.553 175.467 176.094 -0.123 0.000 1.025 146 V CA -0.826 61.387 62.300 -0.144 0.000 0.859 146 V CB 1.514 33.261 31.823 -0.127 0.000 0.988 146 V HN 0.807 nan 8.190 nan 0.000 0.431 147 Q N 2.806 122.492 119.800 -0.192 0.000 2.353 147 Q HA 0.487 4.827 4.340 0.000 0.000 0.268 147 Q C -1.669 174.218 176.000 -0.188 0.000 1.045 147 Q CA -0.494 55.244 55.803 -0.109 0.000 0.811 147 Q CB 3.058 31.759 28.738 -0.063 0.000 1.305 147 Q HN 0.738 nan 8.270 nan 0.000 0.447 148 W N 1.519 122.830 121.300 0.018 0.000 2.606 148 W HA 0.486 5.146 4.660 0.000 0.000 0.332 148 W C -0.313 176.209 176.519 0.005 0.000 1.052 148 W CA -0.499 56.868 57.345 0.036 0.000 1.223 148 W CB 1.759 31.260 29.460 0.068 0.000 1.383 148 W HN 0.263 nan 8.180 nan 0.000 0.524 149 K N 1.965 122.547 120.400 0.303 0.000 2.482 149 K HA 0.560 4.880 4.320 0.000 0.000 0.251 149 K C -1.490 175.097 176.600 -0.022 0.000 0.936 149 K CA -0.843 55.496 56.287 0.088 0.000 0.791 149 K CB 2.421 34.926 32.500 0.009 0.000 1.213 149 K HN 0.157 nan 8.250 nan 0.000 0.428 150 V N 3.632 123.417 119.914 -0.215 0.000 2.289 150 V HA 0.140 4.260 4.120 0.000 0.000 0.272 150 V C -0.750 174.939 176.094 -0.675 0.000 1.026 150 V CA -0.684 61.253 62.300 -0.606 0.000 0.807 150 V CB 0.939 32.411 31.823 -0.584 0.000 1.044 150 V HN 0.901 nan 8.190 nan 0.000 0.443 151 D N 3.536 123.621 120.400 -0.525 0.000 2.772 151 D HA -0.203 4.437 4.640 0.000 0.000 0.233 151 D C 0.933 177.104 176.300 -0.215 0.000 1.143 151 D CA 1.331 55.142 54.000 -0.315 0.000 0.700 151 D CB -1.145 39.500 40.800 -0.259 0.000 1.076 151 D HN 0.817 nan 8.370 nan 0.000 0.430 152 N N -2.030 116.561 118.700 -0.181 0.000 2.800 152 N HA -0.249 4.491 4.740 0.000 0.000 0.250 152 N C -0.107 175.343 175.510 -0.101 0.000 1.078 152 N CA 1.251 54.234 53.050 -0.112 0.000 0.804 152 N CB -1.028 37.409 38.487 -0.083 0.000 1.135 152 N HN 0.599 nan 8.380 nan 0.000 0.565 153 A N 0.720 123.453 122.820 -0.145 0.000 3.004 153 A HA 0.404 4.724 4.320 0.000 0.000 0.286 153 A C 0.642 178.193 177.584 -0.055 0.000 1.632 153 A CA -0.384 51.589 52.037 -0.106 0.000 1.339 153 A CB -0.312 18.596 19.000 -0.154 0.000 1.136 153 A HN 0.444 nan 8.150 nan 0.000 0.577 154 L N 1.977 123.188 121.223 -0.021 0.000 3.131 154 L HA -0.094 4.246 4.340 0.000 0.000 0.307 154 L C 0.303 177.197 176.870 0.041 0.000 1.045 154 L CA 0.795 55.648 54.840 0.021 0.000 1.162 154 L CB -0.838 41.230 42.059 0.014 0.000 1.596 154 L HN 0.596 nan 8.230 nan 0.000 0.411 155 Q N 2.935 122.776 119.800 0.068 0.000 2.373 155 Q HA 0.507 4.847 4.340 0.000 0.000 0.255 155 Q C 0.029 176.088 176.000 0.099 0.000 0.980 155 Q CA 0.267 56.111 55.803 0.069 0.000 0.882 155 Q CB 1.375 30.151 28.738 0.063 0.000 1.249 155 Q HN 0.823 nan 8.270 nan 0.000 0.438 156 S N -1.798 113.944 115.700 0.070 0.000 2.537 156 S HA 0.658 5.128 4.470 0.000 0.000 0.270 156 S C 0.177 174.809 174.600 0.053 0.000 1.142 156 S CA -0.348 57.897 58.200 0.075 0.000 0.870 156 S CB 1.693 64.931 63.200 0.064 0.000 1.112 156 S HN 0.944 nan 8.310 nan 0.000 0.466 157 G N 1.674 110.507 108.800 0.054 0.000 2.225 157 G HA2 -0.208 3.752 3.960 0.000 0.000 0.264 157 G HA3 -0.208 3.752 3.960 0.000 0.000 0.264 157 G C -0.221 174.696 174.900 0.027 0.000 1.060 157 G CA 0.320 45.443 45.100 0.039 0.000 0.833 157 G HN 1.790 nan 8.290 nan 0.000 0.498 158 N N -1.470 117.243 118.700 0.022 0.000 2.527 158 N HA 0.446 5.186 4.740 0.000 0.000 0.279 158 N C -0.171 175.315 175.510 -0.041 0.000 1.571 158 N CA 0.469 53.516 53.050 -0.006 0.000 0.858 158 N CB 0.239 38.722 38.487 -0.007 0.000 1.422 158 N HN 1.086 nan 8.380 nan 0.000 0.491 159 S N -1.426 114.270 115.700 -0.007 0.000 2.627 159 S HA 0.572 5.042 4.470 0.000 0.000 0.268 159 S C -1.796 172.843 174.600 0.064 0.000 1.130 159 S CA -0.929 57.268 58.200 -0.006 0.000 0.819 159 S CB 1.996 65.165 63.200 -0.052 0.000 1.100 159 S HN 0.116 nan 8.310 nan 0.000 0.465 160 Q N -0.055 119.799 119.800 0.091 0.000 2.309 160 Q HA 0.449 4.790 4.340 0.000 0.000 0.273 160 Q C -1.569 174.504 176.000 0.122 0.000 1.040 160 Q CA -0.574 55.284 55.803 0.091 0.000 0.834 160 Q CB 2.725 31.498 28.738 0.059 0.000 1.345 160 Q HN 0.720 nan 8.270 nan 0.000 0.414 161 E N 0.805 121.071 120.200 0.110 0.000 2.231 161 E HA 0.481 4.831 4.350 0.000 0.000 0.277 161 E C -0.959 175.697 176.600 0.094 0.000 0.999 161 E CA -0.505 55.964 56.400 0.114 0.000 0.827 161 E CB 2.031 31.792 29.700 0.102 0.000 1.101 161 E HN 0.259 nan 8.360 nan 0.000 0.393 162 S N 2.059 117.820 115.700 0.103 0.000 2.733 162 S HA 0.333 4.803 4.470 0.000 0.000 0.294 162 S C -1.085 173.576 174.600 0.101 0.000 1.149 162 S CA -0.659 57.594 58.200 0.089 0.000 1.034 162 S CB 0.822 64.069 63.200 0.079 0.000 1.015 162 S HN 0.241 nan 8.310 nan 0.000 0.486 163 V N 4.815 124.784 119.914 0.092 0.000 2.398 163 V HA 0.425 4.545 4.120 0.000 0.000 0.286 163 V C 0.883 177.041 176.094 0.106 0.000 1.026 163 V CA -0.608 61.753 62.300 0.101 0.000 0.868 163 V CB 1.583 33.448 31.823 0.071 0.000 0.982 163 V HN 0.909 nan 8.190 nan 0.000 0.443 164 T N 4.251 118.867 114.554 0.104 0.000 2.906 164 T HA 0.048 4.398 4.350 0.000 0.000 0.320 164 T C 0.332 175.112 174.700 0.133 0.000 1.088 164 T CA -0.031 62.120 62.100 0.086 0.000 1.120 164 T CB 0.171 69.058 68.868 0.032 0.000 1.000 164 T HN 0.641 nan 8.240 nan 0.000 0.550 165 E N 2.325 122.586 120.200 0.102 0.000 2.360 165 E HA 0.007 4.357 4.350 0.000 0.000 0.269 165 E C 0.381 176.888 176.600 -0.156 0.000 1.022 165 E CA -0.086 56.381 56.400 0.113 0.000 0.887 165 E CB 0.501 30.333 29.700 0.219 0.000 0.990 165 E HN 0.555 nan 8.360 nan 0.000 0.426 166 Q N 2.682 122.182 119.800 -0.501 0.000 2.320 166 Q HA -0.140 4.200 4.340 0.000 0.000 0.311 166 Q C -0.116 175.421 176.000 -0.772 0.000 1.083 166 Q CA 0.264 55.440 55.803 -1.045 0.000 1.001 166 Q CB 0.404 28.335 28.738 -1.345 0.000 1.074 166 Q HN 0.356 nan 8.270 nan 0.000 0.379 167 D N 2.169 122.257 120.400 -0.520 0.000 2.531 167 D HA -0.074 4.566 4.640 0.000 0.000 0.239 167 D C 0.345 176.496 176.300 -0.248 0.000 1.144 167 D CA 0.462 54.288 54.000 -0.290 0.000 0.869 167 D CB 0.728 41.392 40.800 -0.226 0.000 1.160 167 D HN 0.679 nan 8.370 nan 0.000 0.484 168 S N 2.695 118.340 115.700 -0.092 0.000 2.671 168 S HA 0.046 4.516 4.470 0.000 0.000 0.220 168 S C 1.110 175.708 174.600 -0.003 0.000 0.951 168 S CA 0.010 58.217 58.200 0.012 0.000 0.932 168 S CB 0.663 63.958 63.200 0.158 0.000 0.777 168 S HN 0.402 nan 8.310 nan 0.000 0.508 169 K N 1.380 121.754 120.400 -0.044 0.000 2.313 169 K HA 0.087 4.407 4.320 0.000 0.000 0.215 169 K C 1.262 177.824 176.600 -0.063 0.000 1.109 169 K CA 0.940 57.205 56.287 -0.037 0.000 0.895 169 K CB 0.061 32.545 32.500 -0.027 0.000 1.234 169 K HN 0.345 nan 8.250 nan 0.000 0.463 170 D N -0.488 119.861 120.400 -0.086 0.000 2.339 170 D HA 0.032 4.672 4.640 0.000 0.000 0.217 170 D C -0.243 175.970 176.300 -0.146 0.000 1.050 170 D CA 0.299 54.242 54.000 -0.095 0.000 0.856 170 D CB 0.420 41.176 40.800 -0.073 0.000 0.922 170 D HN 0.019 nan 8.370 nan 0.000 0.518 171 S N -0.920 114.661 115.700 -0.198 0.000 3.561 171 S HA -0.169 4.302 4.470 0.000 0.000 0.318 171 S C 0.380 174.784 174.600 -0.327 0.000 1.181 171 S CA 1.018 59.049 58.200 -0.281 0.000 0.916 171 S CB -2.466 60.589 63.200 -0.240 0.000 0.966 171 S HN 0.870 nan 8.310 nan 0.000 0.550 172 T N -1.290 113.060 114.554 -0.339 0.000 2.950 172 T HA 0.781 5.131 4.350 0.000 0.000 0.288 172 T C -0.493 173.853 174.700 -0.591 0.000 1.035 172 T CA -0.703 61.202 62.100 -0.324 0.000 1.028 172 T CB 1.304 70.078 68.868 -0.158 0.000 1.109 172 T HN 0.145 nan 8.240 nan 0.000 0.514 173 Y N -0.235 119.781 120.300 -0.472 0.000 2.487 173 Y HA 0.658 5.208 4.550 0.000 0.000 0.337 173 Y C 0.549 175.939 175.900 -0.850 0.000 1.076 173 Y CA -0.915 56.812 58.100 -0.622 0.000 1.115 173 Y CB 2.355 40.397 38.460 -0.696 0.000 1.235 173 Y HN 0.759 nan 8.280 nan 0.000 0.468 174 S N 2.320 117.859 115.700 -0.268 0.000 2.566 174 S HA 0.750 5.221 4.470 0.000 0.000 0.298 174 S C -1.512 173.152 174.600 0.108 0.000 1.083 174 S CA -0.834 57.318 58.200 -0.080 0.000 0.978 174 S CB 1.839 65.048 63.200 0.016 0.000 1.073 174 S HN 0.594 nan 8.310 nan 0.000 0.491 175 L N 2.123 123.534 121.223 0.314 0.000 2.455 175 L HA 0.737 5.077 4.340 0.000 0.000 0.264 175 L C -0.914 176.095 176.870 0.231 0.000 0.968 175 L CA -0.267 54.749 54.840 0.294 0.000 0.827 175 L CB 1.996 44.310 42.059 0.425 0.000 1.317 175 L HN 0.776 nan 8.230 nan 0.000 0.407 176 S N 2.370 118.182 115.700 0.186 0.000 2.478 176 S HA 0.599 5.069 4.470 0.000 0.000 0.312 176 S C -0.744 173.976 174.600 0.200 0.000 1.094 176 S CA -0.518 57.796 58.200 0.191 0.000 1.081 176 S CB 1.770 65.067 63.200 0.160 0.000 1.007 176 S HN 0.604 nan 8.310 nan 0.000 0.475 177 S N 2.913 118.771 115.700 0.263 0.000 2.498 177 S HA 0.614 5.084 4.470 0.000 0.000 0.324 177 S C -0.701 174.160 174.600 0.436 0.000 1.071 177 S CA -0.458 57.961 58.200 0.365 0.000 1.113 177 S CB 0.445 63.917 63.200 0.453 0.000 0.976 177 S HN 0.831 nan 8.310 nan 0.000 0.462 178 T N 5.334 120.034 114.554 0.243 0.000 2.770 178 T HA 0.451 4.801 4.350 0.000 0.000 0.283 178 T C -0.742 173.929 174.700 -0.048 0.000 0.988 178 T CA -0.437 61.725 62.100 0.103 0.000 0.957 178 T CB 1.059 69.963 68.868 0.060 0.000 0.930 178 T HN 0.475 nan 8.240 nan 0.000 0.443 179 L N 4.051 125.126 121.223 -0.246 0.000 2.295 179 L HA 0.459 4.799 4.340 0.000 0.000 0.281 179 L C -0.138 176.573 176.870 -0.265 0.000 1.018 179 L CA -0.034 54.553 54.840 -0.422 0.000 0.841 179 L CB 0.892 42.353 42.059 -0.996 0.000 1.218 179 L HN 0.620 nan 8.230 nan 0.000 0.424 180 T N 5.621 120.077 114.554 -0.163 0.000 2.799 180 T HA 0.714 5.064 4.350 0.000 0.000 0.286 180 T C -0.563 174.091 174.700 -0.077 0.000 0.973 180 T CA -0.260 61.772 62.100 -0.113 0.000 1.035 180 T CB 1.067 69.893 68.868 -0.070 0.000 0.932 180 T HN 0.358 nan 8.240 nan 0.000 0.469 181 L N 2.113 123.299 121.223 -0.062 0.000 2.582 181 L HA 0.458 4.798 4.340 0.000 0.000 0.257 181 L C 0.091 176.965 176.870 0.007 0.000 0.974 181 L CA -0.741 54.102 54.840 0.004 0.000 0.851 181 L CB 2.338 44.444 42.059 0.078 0.000 1.424 181 L HN 0.766 nan 8.230 nan 0.000 0.412 182 S N 0.834 116.555 115.700 0.034 0.000 2.572 182 S HA 0.152 4.622 4.470 0.000 0.000 0.279 182 S C 0.947 175.593 174.600 0.077 0.000 1.341 182 S CA -0.349 57.871 58.200 0.033 0.000 1.043 182 S CB 1.040 64.259 63.200 0.032 0.000 0.887 182 S HN 0.694 nan 8.310 nan 0.000 0.516 183 K N 1.838 122.275 120.400 0.062 0.000 2.113 183 K HA -0.191 4.129 4.320 0.000 0.000 0.208 183 K C 2.166 178.843 176.600 0.128 0.000 1.047 183 K CA 1.601 57.960 56.287 0.120 0.000 0.928 183 K CB -1.212 31.331 32.500 0.071 0.000 0.716 183 K HN 0.838 nan 8.250 nan 0.000 0.446 184 A N 1.760 124.627 122.820 0.078 0.000 1.869 184 A HA -0.243 4.077 4.320 0.000 0.000 0.218 184 A C 1.734 179.358 177.584 0.066 0.000 1.203 184 A CA 2.467 54.538 52.037 0.057 0.000 0.638 184 A CB -0.771 18.253 19.000 0.039 0.000 0.831 184 A HN 0.438 nan 8.150 nan 0.000 0.450 185 D N -2.598 117.859 120.400 0.095 0.000 2.234 185 D HA -0.038 4.602 4.640 0.000 0.000 0.205 185 D C 1.630 178.045 176.300 0.192 0.000 0.962 185 D CA 1.056 55.124 54.000 0.115 0.000 0.855 185 D CB -0.377 40.501 40.800 0.130 0.000 0.951 185 D HN 0.675 nan 8.370 nan 0.000 0.500 186 Y N 1.648 122.007 120.300 0.097 0.000 2.242 186 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 186 Y C 1.794 177.792 175.900 0.163 0.000 1.137 186 Y CA 1.141 59.328 58.100 0.146 0.000 1.181 186 Y CB 0.322 38.801 38.460 0.031 0.000 0.989 186 Y HN -0.155 nan 8.280 nan 0.000 0.527 187 E N 0.597 120.783 120.200 -0.023 0.000 2.347 187 E HA -0.144 4.207 4.350 0.000 0.000 0.196 187 E C 1.763 178.270 176.600 -0.155 0.000 1.008 187 E CA 0.740 57.067 56.400 -0.122 0.000 0.852 187 E CB -0.131 29.556 29.700 -0.021 0.000 0.783 187 E HN 0.588 nan 8.360 nan 0.000 0.505 188 K N 0.154 120.432 120.400 -0.204 0.000 2.173 188 K HA -0.124 4.196 4.320 0.000 0.000 0.207 188 K C 0.762 177.015 176.600 -0.579 0.000 1.046 188 K CA 1.126 57.144 56.287 -0.449 0.000 0.929 188 K CB -0.068 31.998 32.500 -0.724 0.000 0.720 188 K HN 0.238 nan 8.250 nan 0.000 0.453 189 H N -1.304 117.734 119.070 -0.053 0.000 2.747 189 H HA 0.190 4.746 4.556 0.000 0.000 0.371 189 H C 0.458 175.755 175.328 -0.051 0.000 1.161 189 H CA -0.561 55.423 56.048 -0.107 0.000 1.167 189 H CB 2.215 31.810 29.762 -0.277 0.000 1.732 189 H HN -0.127 nan 8.280 nan 0.000 0.544 190 K N 1.070 121.492 120.400 0.036 0.000 2.214 190 K HA 0.173 4.493 4.320 0.000 0.000 0.210 190 K C -0.165 176.432 176.600 -0.005 0.000 1.036 190 K CA 0.310 56.611 56.287 0.024 0.000 0.958 190 K CB 0.508 33.004 32.500 -0.007 0.000 0.973 190 K HN 0.214 nan 8.250 nan 0.000 0.466 191 V N 3.179 123.013 119.914 -0.134 0.000 2.368 191 V HA 0.221 4.341 4.120 0.000 0.000 0.266 191 V C -1.042 174.849 176.094 -0.338 0.000 1.045 191 V CA -0.514 61.629 62.300 -0.261 0.000 0.899 191 V CB 0.156 31.871 31.823 -0.180 0.000 1.006 191 V HN 0.164 nan 8.190 nan 0.000 0.470 192 Y N 2.943 122.874 120.300 -0.614 0.000 2.387 192 Y HA 0.779 5.329 4.550 0.000 0.000 0.336 192 Y C 0.419 176.251 175.900 -0.113 0.000 1.067 192 Y CA -0.477 57.477 58.100 -0.245 0.000 1.114 192 Y CB 1.977 40.448 38.460 0.019 0.000 1.208 192 Y HN 0.713 nan 8.280 nan 0.000 0.458 193 A N 1.273 124.224 122.820 0.219 0.000 2.527 193 A HA 0.756 5.076 4.320 0.000 0.000 0.293 193 A C -1.585 176.065 177.584 0.111 0.000 1.117 193 A CA -0.747 51.379 52.037 0.149 0.000 0.723 193 A CB 1.282 20.289 19.000 0.013 0.000 1.313 193 A HN 0.861 nan 8.150 nan 0.000 0.411 194 c N 0.526 119.043 118.600 -0.137 0.000 2.441 194 c HA 0.818 5.388 4.570 0.000 0.000 0.318 194 c C -0.656 173.230 174.090 -0.340 0.000 1.222 194 c CA -0.238 55.773 56.329 -0.529 0.000 1.474 194 c CB 0.533 42.584 42.510 -0.765 0.000 2.125 194 c HN 0.969 nan 8.230 nan 0.000 0.479 195 E N 3.685 123.679 120.200 -0.342 0.000 2.222 195 E HA 0.701 5.051 4.350 0.000 0.000 0.267 195 E C -1.650 174.816 176.600 -0.223 0.000 0.884 195 E CA -0.500 55.767 56.400 -0.221 0.000 0.764 195 E CB 2.014 31.624 29.700 -0.149 0.000 1.169 195 E HN 0.617 nan 8.360 nan 0.000 0.413 196 V N 3.907 123.711 119.914 -0.183 0.000 2.357 196 V HA 0.240 4.361 4.120 0.000 0.000 0.281 196 V C -0.319 175.700 176.094 -0.125 0.000 1.015 196 V CA -0.698 61.496 62.300 -0.177 0.000 0.827 196 V CB 1.548 33.247 31.823 -0.206 0.000 1.018 196 V HN 0.724 nan 8.190 nan 0.000 0.432 197 T N 5.114 119.605 114.554 -0.104 0.000 2.780 197 T HA 0.428 4.778 4.350 0.000 0.000 0.294 197 T C -0.510 174.166 174.700 -0.040 0.000 0.949 197 T CA 0.090 62.148 62.100 -0.071 0.000 1.074 197 T CB -0.011 68.816 68.868 -0.069 0.000 0.910 197 T HN 0.739 nan 8.240 nan 0.000 0.501 198 H N 2.655 121.638 119.070 -0.146 0.000 3.087 198 H HA 0.156 4.712 4.556 0.000 0.000 0.348 198 H C 0.753 176.027 175.328 -0.090 0.000 1.092 198 H CA -0.439 55.515 56.048 -0.156 0.000 1.285 198 H CB 1.405 31.015 29.762 -0.253 0.000 1.875 198 H HN 0.709 nan 8.280 nan 0.000 0.512 199 Q N 3.074 122.499 119.800 -0.625 0.000 2.105 199 Q HA -0.210 4.130 4.340 0.000 0.000 0.217 199 Q C 1.497 177.377 176.000 -0.201 0.000 1.029 199 Q CA 2.723 58.291 55.803 -0.392 0.000 0.899 199 Q CB -0.483 28.006 28.738 -0.414 0.000 1.000 199 Q HN 0.891 nan 8.270 nan 0.000 0.414 200 G N -0.367 108.349 108.800 -0.140 0.000 2.708 200 G HA2 0.033 3.993 3.960 0.000 0.000 0.210 200 G HA3 0.033 3.993 3.960 0.000 0.000 0.210 200 G C -0.032 174.930 174.900 0.103 0.000 1.141 200 G CA -0.042 45.119 45.100 0.101 0.000 0.788 200 G HN 0.098 nan 8.290 nan 0.000 0.531 201 L N 1.051 122.319 121.223 0.074 0.000 2.282 201 L HA 0.306 4.646 4.340 0.000 0.000 0.288 201 L C 1.629 178.496 176.870 -0.006 0.000 1.033 201 L CA -0.407 54.449 54.840 0.027 0.000 0.807 201 L CB 1.597 43.664 42.059 0.013 0.000 1.209 201 L HN 0.119 nan 8.230 nan 0.000 0.423 202 S N 0.652 116.347 115.700 -0.008 0.000 2.447 202 S HA 0.019 4.489 4.470 0.000 0.000 0.233 202 S C 0.681 175.267 174.600 -0.023 0.000 1.006 202 S CA 0.550 58.741 58.200 -0.016 0.000 0.957 202 S CB -0.114 63.079 63.200 -0.012 0.000 0.773 202 S HN 0.722 nan 8.310 nan 0.000 0.507 203 S N 0.047 115.731 115.700 -0.027 0.000 2.596 203 S HA 0.668 5.138 4.470 0.000 0.000 0.270 203 S C -3.528 171.047 174.600 -0.042 0.000 1.155 203 S CA -1.549 56.630 58.200 -0.034 0.000 0.827 203 S CB 0.738 63.919 63.200 -0.032 0.000 1.130 203 S HN 0.030 nan 8.310 nan 0.000 0.467 204 P HA 0.235 nan 4.420 nan 0.000 0.264 204 P C -0.871 176.387 177.300 -0.070 0.000 1.193 204 P CA -0.239 62.823 63.100 -0.063 0.000 0.763 204 P CB 0.299 31.960 31.700 -0.065 0.000 0.810 205 V N 4.106 123.969 119.914 -0.085 0.000 2.509 205 V HA 0.360 4.480 4.120 0.000 0.000 0.284 205 V C 0.391 176.415 176.094 -0.116 0.000 1.047 205 V CA 0.058 62.300 62.300 -0.098 0.000 0.952 205 V CB 1.486 33.241 31.823 -0.112 0.000 0.988 205 V HN 0.535 nan 8.190 nan 0.000 0.469 206 T N 4.444 118.935 114.554 -0.106 0.000 2.847 206 T HA 0.470 4.820 4.350 0.000 0.000 0.291 206 T C -0.460 174.180 174.700 -0.099 0.000 0.998 206 T CA -0.746 61.288 62.100 -0.110 0.000 0.967 206 T CB 1.475 70.290 68.868 -0.088 0.000 0.954 206 T HN 0.504 nan 8.240 nan 0.000 0.441 207 K N 2.160 122.494 120.400 -0.111 0.000 2.123 207 K HA 0.793 5.113 4.320 0.000 0.000 0.259 207 K C -0.155 176.445 176.600 -0.001 0.000 0.960 207 K CA -0.337 55.906 56.287 -0.073 0.000 0.872 207 K CB 1.033 33.466 32.500 -0.110 0.000 1.079 207 K HN 0.789 nan 8.250 nan 0.000 0.440 208 S N 1.097 116.831 115.700 0.057 0.000 2.688 208 S HA 0.824 5.294 4.470 0.000 0.000 0.275 208 S C -1.321 173.417 174.600 0.229 0.000 1.175 208 S CA -0.995 57.270 58.200 0.110 0.000 0.818 208 S CB 0.916 64.123 63.200 0.012 0.000 1.157 208 S HN 0.551 nan 8.310 nan 0.000 0.482 209 F N -1.021 118.996 119.950 0.112 0.000 2.678 209 F HA 0.760 5.287 4.527 0.000 0.000 0.308 209 F C -1.837 174.038 175.800 0.124 0.000 1.118 209 F CA -1.010 57.056 58.000 0.110 0.000 0.959 209 F CB 0.740 39.816 39.000 0.127 0.000 1.305 209 F HN 0.503 nan 8.300 nan 0.000 0.443 210 N N 2.084 120.955 118.700 0.286 0.000 2.422 210 N HA 0.318 5.058 4.740 0.000 0.000 0.266 210 N C -0.888 174.867 175.510 0.408 0.000 1.007 210 N CA -0.611 52.556 53.050 0.194 0.000 0.941 210 N CB 1.240 39.806 38.487 0.131 0.000 1.115 210 N HN 0.662 nan 8.380 nan 0.000 0.492 211 R N 1.754 122.460 120.500 0.344 0.000 2.449 211 R HA 0.264 4.604 4.340 0.000 0.000 0.296 211 R C 0.942 177.367 176.300 0.208 0.000 1.047 211 R CA 1.106 57.436 56.100 0.383 0.000 1.018 211 R CB -0.061 30.401 30.300 0.270 0.000 0.962 211 R HN 0.842 nan 8.270 nan 0.000 0.428 212 G N 2.567 111.477 108.800 0.183 0.000 2.454 212 G HA2 -0.366 3.594 3.960 0.000 0.000 0.225 212 G HA3 -0.366 3.594 3.960 0.000 0.000 0.225 212 G C 0.561 175.526 174.900 0.109 0.000 1.138 212 G CA 0.503 45.674 45.100 0.118 0.000 0.667 212 G HN 0.768 nan 8.290 nan 0.000 0.512 213 E N -0.455 119.824 120.200 0.131 0.000 3.979 213 E HA -0.371 3.979 4.350 0.000 0.000 0.208 213 E C 1.687 178.334 176.600 0.078 0.000 1.230 213 E CA 2.986 59.454 56.400 0.114 0.000 2.178 213 E CB -2.030 27.737 29.700 0.112 0.000 1.846 213 E HN 1.805 nan 8.360 nan 0.000 0.311 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.047 59.018 0.049 0.000 1.963 214 C CB 0.000 27.765 27.740 0.042 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568