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 1bav_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 52.083 52.037 0.077 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 R N 0.322 120.856 120.500 0.057 0.000 2.978 2 R HA 0.594 4.928 4.340 -0.009 0.000 0.298 2 R C -0.202 176.123 176.300 0.042 0.000 1.296 2 R CA 0.978 57.103 56.100 0.041 0.000 1.181 2 R CB 0.626 30.941 30.300 0.026 0.000 1.348 2 R HN 0.697 nan 8.270 nan 0.000 0.585 3 S N -1.955 113.787 115.700 0.071 0.000 2.678 3 S HA -0.007 4.457 4.470 -0.009 0.000 0.290 3 S C 0.717 175.405 174.600 0.147 0.000 1.047 3 S CA -0.357 57.889 58.200 0.076 0.000 0.851 3 S CB 0.456 63.699 63.200 0.071 0.000 1.058 3 S HN 0.294 nan 8.310 nan 0.000 0.451 4 T N 1.123 115.765 114.554 0.146 0.000 3.023 4 T HA 0.051 4.395 4.350 -0.009 0.000 0.266 4 T C 1.224 176.150 174.700 0.376 0.000 1.093 4 T CA 1.389 63.658 62.100 0.283 0.000 1.129 4 T CB -0.733 68.260 68.868 0.208 0.000 0.899 4 T HN 0.617 nan 8.240 nan 0.000 0.491 5 N N 1.387 120.236 118.700 0.248 0.000 2.309 5 N HA -0.043 4.691 4.740 -0.009 0.000 0.182 5 N C 1.188 176.838 175.510 0.233 0.000 1.018 5 N CA 1.432 54.621 53.050 0.231 0.000 0.876 5 N CB -0.024 38.545 38.487 0.136 0.000 0.972 5 N HN 0.644 nan 8.380 nan 0.000 0.434 6 T N -2.320 112.352 114.554 0.197 0.000 3.176 6 T HA 0.166 4.510 4.350 -0.009 0.000 0.263 6 T C -0.096 174.682 174.700 0.129 0.000 1.021 6 T CA -0.552 61.634 62.100 0.143 0.000 0.905 6 T CB -0.577 68.345 68.868 0.091 0.000 1.057 6 T HN 0.042 nan 8.240 nan 0.000 0.558 7 F N 3.008 122.944 119.950 -0.024 0.000 2.412 7 F HA 0.519 5.042 4.527 -0.006 0.000 0.348 7 F C 0.149 175.734 175.800 -0.358 0.000 1.102 7 F CA -1.287 56.569 58.000 -0.241 0.000 1.196 7 F CB 0.705 39.475 39.000 -0.384 0.000 1.144 7 F HN -0.026 nan 8.300 nan 0.000 0.541 8 N N 5.213 123.369 118.700 -0.907 0.000 2.406 8 N HA 0.032 4.766 4.740 -0.009 0.000 0.251 8 N C -0.394 174.778 175.510 -0.563 0.000 1.069 8 N CA 0.041 52.793 53.050 -0.496 0.000 0.947 8 N CB 0.231 38.536 38.487 -0.304 0.000 1.111 8 N HN 0.670 nan 8.380 nan 0.000 0.497 9 Y N 1.381 121.693 120.300 0.020 0.000 2.466 9 Y HA 0.289 4.833 4.550 -0.011 0.000 0.272 9 Y C 1.425 177.362 175.900 0.060 0.000 1.169 9 Y CA -0.062 58.144 58.100 0.177 0.000 1.285 9 Y CB 0.471 39.114 38.460 0.304 0.000 1.078 9 Y HN 0.656 nan 8.280 nan 0.000 0.523 10 A N -0.443 122.426 122.820 0.081 0.000 2.713 10 A HA 0.439 4.753 4.320 -0.009 0.000 0.296 10 A C 0.334 177.819 177.584 -0.164 0.000 1.255 10 A CA 0.063 52.076 52.037 -0.040 0.000 0.955 10 A CB 0.019 19.011 19.000 -0.014 0.000 1.149 10 A HN 0.103 nan 8.150 nan 0.000 0.538 11 T N -1.193 113.229 114.554 -0.220 0.000 2.894 11 T HA 0.526 4.870 4.350 -0.009 0.000 0.309 11 T C -1.752 172.722 174.700 -0.376 0.000 1.208 11 T CA -0.298 61.611 62.100 -0.318 0.000 1.016 11 T CB 0.635 69.314 68.868 -0.315 0.000 1.192 11 T HN 0.148 nan 8.240 nan 0.000 0.491 12 Y N 3.705 123.908 120.300 -0.161 0.000 2.336 12 Y HA 0.392 4.936 4.550 -0.010 0.000 0.335 12 Y C 1.365 177.057 175.900 -0.346 0.000 1.046 12 Y CA -0.317 57.708 58.100 -0.125 0.000 1.198 12 Y CB 0.491 38.974 38.460 0.040 0.000 1.182 12 Y HN 0.505 nan 8.280 nan 0.000 0.502 13 H N 0.529 119.661 119.070 0.103 0.000 2.559 13 H HA 0.372 4.923 4.556 -0.008 0.000 0.343 13 H C 0.096 175.348 175.328 -0.127 0.000 1.209 13 H CA -0.411 55.645 56.048 0.014 0.000 1.287 13 H CB 1.677 31.486 29.762 0.078 0.000 1.650 13 H HN 0.621 nan 8.280 nan 0.000 0.567 14 T N -1.257 113.191 114.554 -0.176 0.000 2.862 14 T HA 0.089 4.433 4.350 -0.009 0.000 0.276 14 T C 1.481 176.039 174.700 -0.238 0.000 0.974 14 T CA -0.938 60.741 62.100 -0.702 0.000 0.966 14 T CB 0.906 69.454 68.868 -0.532 0.000 1.072 14 T HN 0.351 nan 8.240 nan 0.000 0.538 15 L N 0.249 121.269 121.223 -0.339 0.000 2.079 15 L HA -0.096 4.239 4.340 -0.009 0.000 0.210 15 L C 1.537 178.310 176.870 -0.162 0.000 1.081 15 L CA 2.226 57.007 54.840 -0.099 0.000 0.752 15 L CB -1.357 40.596 42.059 -0.178 0.000 0.896 15 L HN 0.677 nan 8.230 nan 0.000 0.433 16 D N 0.010 120.339 120.400 -0.118 0.000 2.144 16 D HA -0.163 4.471 4.640 -0.009 0.000 0.200 16 D C 2.141 178.496 176.300 0.093 0.000 0.978 16 D CA 1.070 55.066 54.000 -0.007 0.000 0.833 16 D CB 0.072 40.869 40.800 -0.006 0.000 0.961 16 D HN 0.463 nan 8.370 nan 0.000 0.470 17 E N 0.011 120.264 120.200 0.088 0.000 2.110 17 E HA -0.108 4.236 4.350 -0.009 0.000 0.193 17 E C 2.184 178.911 176.600 0.211 0.000 0.988 17 E CA 0.522 57.023 56.400 0.168 0.000 0.804 17 E CB 0.011 29.852 29.700 0.233 0.000 0.745 17 E HN 0.317 nan 8.360 nan 0.000 0.458 18 I N 0.005 120.706 120.570 0.219 0.000 2.353 18 I HA -0.228 3.936 4.170 -0.009 0.000 0.248 18 I C 1.879 178.241 176.117 0.408 0.000 1.119 18 I CA 0.723 62.182 61.300 0.265 0.000 1.417 18 I CB -0.079 38.069 38.000 0.248 0.000 1.078 18 I HN 0.120 nan 8.210 nan 0.000 0.421 19 Y N 1.020 121.413 120.300 0.154 0.000 2.263 19 Y HA -0.198 4.349 4.550 -0.007 0.000 0.292 19 Y C 2.317 178.253 175.900 0.060 0.000 1.130 19 Y CA 0.604 58.784 58.100 0.132 0.000 1.179 19 Y CB -0.890 37.680 38.460 0.183 0.000 0.998 19 Y HN 0.200 nan 8.280 nan 0.000 0.532 20 D N -0.528 120.016 120.400 0.239 0.000 2.084 20 D HA -0.210 4.424 4.640 -0.009 0.000 0.194 20 D C 2.121 178.462 176.300 0.068 0.000 0.990 20 D CA 1.171 55.248 54.000 0.128 0.000 0.826 20 D CB -0.864 40.019 40.800 0.137 0.000 0.971 20 D HN 0.263 nan 8.370 nan 0.000 0.453 21 F N 1.005 120.919 119.950 -0.059 0.000 2.154 21 F HA -0.225 4.298 4.527 -0.006 0.000 0.301 21 F C 2.287 177.984 175.800 -0.173 0.000 1.087 21 F CA 1.386 59.262 58.000 -0.206 0.000 1.274 21 F CB -0.263 38.458 39.000 -0.465 0.000 1.009 21 F HN -0.102 nan 8.300 nan 0.000 0.485 22 M N -0.068 119.409 119.600 -0.205 0.000 2.117 22 M HA -0.230 4.244 4.480 -0.009 0.000 0.262 22 M C 1.776 177.864 176.300 -0.353 0.000 1.065 22 M CA 1.890 57.001 55.300 -0.316 0.000 1.114 22 M CB -0.625 31.857 32.600 -0.197 0.000 1.361 22 M HN 0.056 nan 8.290 nan 0.000 0.408 23 D N 0.528 120.771 120.400 -0.261 0.000 2.144 23 D HA -0.101 4.534 4.640 -0.009 0.000 0.199 23 D C 2.064 178.232 176.300 -0.220 0.000 0.984 23 D CA 1.195 55.062 54.000 -0.221 0.000 0.834 23 D CB -0.273 40.438 40.800 -0.149 0.000 0.955 23 D HN 0.356 nan 8.370 nan 0.000 0.465 24 L N 0.028 121.100 121.223 -0.252 0.000 2.072 24 L HA -0.124 4.210 4.340 -0.009 0.000 0.205 24 L C 2.367 179.064 176.870 -0.287 0.000 1.079 24 L CA 0.308 55.009 54.840 -0.231 0.000 0.752 24 L CB -0.184 41.758 42.059 -0.195 0.000 0.906 24 L HN 0.056 nan 8.230 nan 0.000 0.436 25 L N -0.589 120.350 121.223 -0.473 0.000 2.017 25 L HA -0.175 4.159 4.340 -0.009 0.000 0.208 25 L C 2.365 179.122 176.870 -0.189 0.000 1.073 25 L CA 1.631 56.245 54.840 -0.375 0.000 0.745 25 L CB -0.336 41.368 42.059 -0.592 0.000 0.894 25 L HN -0.073 nan 8.230 nan 0.000 0.432 26 V N -0.193 119.579 119.914 -0.237 0.000 2.343 26 V HA -0.281 3.833 4.120 -0.009 0.000 0.247 26 V C 2.760 178.768 176.094 -0.144 0.000 1.051 26 V CA 1.541 63.730 62.300 -0.185 0.000 1.036 26 V CB -1.367 30.330 31.823 -0.211 0.000 0.654 26 V HN 0.583 nan 8.190 nan 0.000 0.451 27 A N -0.671 122.057 122.820 -0.153 0.000 1.978 27 A HA -0.311 4.004 4.320 -0.009 0.000 0.220 27 A C 2.163 179.658 177.584 -0.148 0.000 1.170 27 A CA 2.159 54.117 52.037 -0.131 0.000 0.636 27 A CB -0.418 18.510 19.000 -0.121 0.000 0.810 27 A HN 0.673 nan 8.150 nan 0.000 0.448 28 Q N -1.734 117.957 119.800 -0.181 0.000 2.302 28 Q HA 0.029 4.363 4.340 -0.009 0.000 0.202 28 Q C 0.002 175.673 176.000 -0.549 0.000 0.936 28 Q CA 0.775 56.384 55.803 -0.324 0.000 0.886 28 Q CB 0.251 28.798 28.738 -0.318 0.000 0.986 28 Q HN 0.798 nan 8.270 nan 0.000 0.487 29 H N -0.330 118.689 119.070 -0.085 0.000 2.616 29 H HA 0.152 4.699 4.556 -0.016 0.000 0.229 29 H C -1.940 173.334 175.328 -0.091 0.000 1.418 29 H CA -1.446 54.564 56.048 -0.063 0.000 1.248 29 H CB 0.930 30.672 29.762 -0.034 0.000 1.822 29 H HN 0.157 nan 8.280 nan 0.000 0.522 30 P HA -0.134 nan 4.420 nan 0.000 0.222 30 P C 1.075 178.346 177.300 -0.048 0.000 1.147 30 P CA 0.997 64.061 63.100 -0.059 0.000 0.790 30 P CB 0.719 32.379 31.700 -0.067 0.000 0.780 31 E N -0.449 119.738 120.200 -0.022 0.000 2.106 31 E HA -0.090 4.254 4.350 -0.009 0.000 0.192 31 E C 1.897 178.464 176.600 -0.054 0.000 0.984 31 E CA 0.768 57.153 56.400 -0.026 0.000 0.806 31 E CB -0.879 28.821 29.700 0.000 0.000 0.750 31 E HN 0.173 nan 8.360 nan 0.000 0.458 32 L N -0.948 120.247 121.223 -0.046 0.000 2.357 32 L HA 0.232 4.566 4.340 -0.009 0.000 0.211 32 L C 0.146 176.931 176.870 -0.142 0.000 1.075 32 L CA 0.347 55.131 54.840 -0.094 0.000 0.830 32 L CB 0.909 42.938 42.059 -0.049 0.000 0.996 32 L HN -0.024 nan 8.230 nan 0.000 0.467 33 V N -0.187 119.611 119.914 -0.194 0.000 2.709 33 V HA 0.756 4.871 4.120 -0.009 0.000 0.308 33 V C -1.007 174.907 176.094 -0.300 0.000 1.062 33 V CA 0.121 62.177 62.300 -0.406 0.000 0.901 33 V CB 2.018 33.362 31.823 -0.798 0.000 1.003 33 V HN 0.309 nan 8.190 nan 0.000 0.425 34 S N 5.047 120.575 115.700 -0.286 0.000 2.548 34 S HA 0.644 5.108 4.470 -0.009 0.000 0.286 34 S C -0.903 173.589 174.600 -0.180 0.000 1.098 34 S CA -0.868 57.220 58.200 -0.187 0.000 0.930 34 S CB 1.897 65.039 63.200 -0.096 0.000 1.070 34 S HN 1.014 nan 8.310 nan 0.000 0.480 35 K N 2.047 122.344 120.400 -0.172 0.000 2.183 35 K HA 0.588 4.902 4.320 -0.009 0.000 0.274 35 K C -1.399 175.165 176.600 -0.061 0.000 1.009 35 K CA -0.711 55.472 56.287 -0.175 0.000 0.888 35 K CB 0.478 32.775 32.500 -0.339 0.000 1.078 35 K HN 0.748 nan 8.250 nan 0.000 0.459 36 L N 3.816 125.067 121.223 0.045 0.000 2.362 36 L HA 0.349 4.683 4.340 -0.009 0.000 0.275 36 L C -0.417 176.590 176.870 0.228 0.000 0.998 36 L CA -0.898 54.028 54.840 0.144 0.000 0.820 36 L CB 1.899 44.083 42.059 0.209 0.000 1.270 36 L HN 0.647 nan 8.230 nan 0.000 0.415 37 Q N 3.556 123.517 119.800 0.269 0.000 2.322 37 Q HA 0.311 4.646 4.340 -0.009 0.000 0.256 37 Q C 0.490 176.556 176.000 0.111 0.000 0.960 37 Q CA -0.331 55.614 55.803 0.237 0.000 0.934 37 Q CB 1.238 30.102 28.738 0.211 0.000 1.200 37 Q HN 0.817 nan 8.270 nan 0.000 0.435 38 I N 0.676 121.272 120.570 0.043 0.000 3.956 38 I HA 0.559 4.723 4.170 -0.009 0.000 0.333 38 I C 0.487 176.633 176.117 0.049 0.000 1.302 38 I CA 0.037 61.367 61.300 0.050 0.000 1.122 38 I CB 0.493 38.461 38.000 -0.055 0.000 1.013 38 I HN 0.594 nan 8.210 nan 0.000 0.405 39 G N 0.958 109.762 108.800 0.006 0.000 2.324 39 G HA2 0.376 4.330 3.960 -0.009 0.000 0.293 39 G HA3 0.376 4.330 3.960 -0.009 0.000 0.293 39 G C -1.616 173.261 174.900 -0.039 0.000 1.297 39 G CA -1.153 43.947 45.100 -0.000 0.000 0.853 39 G HN 0.165 nan 8.290 nan 0.000 0.535 40 R N -0.100 120.388 120.500 -0.022 0.000 2.670 40 R HA 0.694 5.028 4.340 -0.009 0.000 0.289 40 R C 0.679 176.982 176.300 0.005 0.000 0.965 40 R CA -0.275 55.809 56.100 -0.026 0.000 0.899 40 R CB 2.004 32.289 30.300 -0.026 0.000 1.173 40 R HN 0.887 nan 8.270 nan 0.000 0.456 41 S N 0.890 116.605 115.700 0.026 0.000 2.606 41 S HA -0.060 4.405 4.470 -0.009 0.000 0.257 41 S C 1.087 175.732 174.600 0.076 0.000 1.327 41 S CA -0.397 57.846 58.200 0.073 0.000 0.984 41 S CB 0.286 63.545 63.200 0.100 0.000 0.941 41 S HN 0.714 nan 8.310 nan 0.000 0.576 42 Y N 1.218 121.526 120.300 0.014 0.000 2.114 42 Y HA -0.161 4.383 4.550 -0.010 0.000 0.282 42 Y C 2.006 177.911 175.900 0.008 0.000 1.165 42 Y CA 2.320 60.424 58.100 0.007 0.000 1.148 42 Y CB -0.467 37.996 38.460 0.006 0.000 0.972 42 Y HN 0.817 nan 8.280 nan 0.000 0.504 43 E N -0.626 119.570 120.200 -0.007 0.000 2.416 43 E HA 0.163 4.507 4.350 -0.009 0.000 0.189 43 E C 1.258 177.821 176.600 -0.062 0.000 1.091 43 E CA 0.434 56.791 56.400 -0.072 0.000 0.889 43 E CB -0.312 29.421 29.700 0.053 0.000 1.015 43 E HN 0.676 nan 8.360 nan 0.000 0.479 44 G N 2.218 110.979 108.800 -0.064 0.000 2.159 44 G HA2 -0.330 3.625 3.960 -0.009 0.000 0.256 44 G HA3 -0.330 3.625 3.960 -0.009 0.000 0.256 44 G C 0.163 175.062 174.900 -0.002 0.000 0.977 44 G CA -0.205 44.871 45.100 -0.039 0.000 0.652 44 G HN 0.207 nan 8.290 nan 0.000 0.531 45 R N 1.341 121.855 120.500 0.023 0.000 2.438 45 R HA 0.369 4.704 4.340 -0.009 0.000 0.287 45 R C -2.191 174.114 176.300 0.009 0.000 1.077 45 R CA -1.399 54.731 56.100 0.051 0.000 1.034 45 R CB 0.709 31.059 30.300 0.084 0.000 0.993 45 R HN 0.177 nan 8.270 nan 0.000 0.459 46 P HA 0.044 nan 4.420 nan 0.000 0.271 46 P C -0.397 176.641 177.300 -0.436 0.000 1.216 46 P CA 0.333 63.247 63.100 -0.310 0.000 0.776 46 P CB 0.674 32.066 31.700 -0.513 0.000 0.881 47 I N 3.630 123.971 120.570 -0.381 0.000 2.336 47 I HA 0.278 4.442 4.170 -0.009 0.000 0.292 47 I C -0.079 175.842 176.117 -0.327 0.000 0.991 47 I CA -0.704 60.464 61.300 -0.219 0.000 1.227 47 I CB 0.532 38.511 38.000 -0.036 0.000 1.366 47 I HN 0.263 nan 8.210 nan 0.000 0.466 48 Y N 4.858 125.130 120.300 -0.046 0.000 2.509 48 Y HA 0.651 5.196 4.550 -0.008 0.000 0.341 48 Y C -0.016 175.858 175.900 -0.044 0.000 1.038 48 Y CA -1.102 56.936 58.100 -0.103 0.000 1.089 48 Y CB 1.854 40.155 38.460 -0.264 0.000 1.241 48 Y HN 0.135 nan 8.280 nan 0.000 0.468 49 V N 3.579 123.587 119.914 0.156 0.000 2.656 49 V HA 0.402 4.516 4.120 -0.009 0.000 0.307 49 V C -0.655 175.489 176.094 0.084 0.000 1.051 49 V CA -1.034 61.329 62.300 0.105 0.000 0.893 49 V CB 2.161 34.031 31.823 0.079 0.000 0.999 49 V HN 0.557 nan 8.190 nan 0.000 0.426 50 L N 4.742 126.006 121.223 0.069 0.000 2.257 50 L HA 0.518 4.852 4.340 -0.009 0.000 0.290 50 L C 0.138 176.976 176.870 -0.054 0.000 1.044 50 L CA -0.288 54.514 54.840 -0.064 0.000 0.810 50 L CB 1.205 43.219 42.059 -0.074 0.000 1.193 50 L HN 0.586 nan 8.230 nan 0.000 0.425 51 K N 4.407 124.698 120.400 -0.182 0.000 2.240 51 K HA 0.411 4.725 4.320 -0.009 0.000 0.271 51 K C -1.366 174.989 176.600 -0.409 0.000 1.018 51 K CA -0.456 55.647 56.287 -0.306 0.000 0.874 51 K CB 0.774 33.168 32.500 -0.176 0.000 1.098 51 K HN 0.219 nan 8.250 nan 0.000 0.458 52 F N 2.156 121.937 119.950 -0.283 0.000 2.415 52 F HA 0.358 4.876 4.527 -0.014 0.000 0.348 52 F C 0.427 176.052 175.800 -0.292 0.000 1.119 52 F CA -0.219 57.654 58.000 -0.211 0.000 1.069 52 F CB 2.000 40.922 39.000 -0.131 0.000 1.124 52 F HN 0.463 nan 8.300 nan 0.000 0.472 53 S N 0.636 116.267 115.700 -0.115 0.000 2.542 53 S HA 0.317 4.781 4.470 -0.009 0.000 0.276 53 S C 0.242 174.736 174.600 -0.177 0.000 1.148 53 S CA -0.247 57.861 58.200 -0.153 0.000 0.886 53 S CB 1.127 64.254 63.200 -0.123 0.000 1.109 53 S HN 0.734 nan 8.310 nan 0.000 0.458 54 T N 0.818 115.256 114.554 -0.193 0.000 3.081 54 T HA 0.602 4.946 4.350 -0.009 0.000 0.250 54 T C 1.204 175.849 174.700 -0.090 0.000 1.100 54 T CA 0.783 62.774 62.100 -0.182 0.000 1.038 54 T CB -0.159 68.590 68.868 -0.199 0.000 0.962 54 T HN 1.737 nan 8.240 nan 0.000 0.516 55 G N -0.240 108.518 108.800 -0.070 0.000 2.250 55 G HA2 0.455 4.410 3.960 -0.009 0.000 0.252 55 G HA3 0.455 4.410 3.960 -0.009 0.000 0.252 55 G C 0.088 174.975 174.900 -0.021 0.000 1.325 55 G CA -0.185 44.894 45.100 -0.036 0.000 1.091 55 G HN 1.614 nan 8.290 nan 0.000 0.476 56 G N -1.442 107.351 108.800 -0.012 0.000 2.760 56 G HA2 0.390 4.344 3.960 -0.009 0.000 0.246 56 G HA3 0.390 4.344 3.960 -0.009 0.000 0.246 56 G C 0.839 175.738 174.900 -0.000 0.000 1.359 56 G CA 1.025 46.121 45.100 -0.006 0.000 0.861 56 G HN 2.543 nan 8.290 nan 0.000 0.541 57 S N -0.560 115.138 115.700 -0.004 0.000 2.587 57 S HA 0.299 4.763 4.470 -0.009 0.000 0.252 57 S C 1.020 175.612 174.600 -0.014 0.000 1.282 57 S CA 0.755 58.949 58.200 -0.011 0.000 0.977 57 S CB 0.327 63.518 63.200 -0.015 0.000 1.015 57 S HN 1.910 nan 8.310 nan 0.000 0.557 58 N N 1.131 119.802 118.700 -0.047 0.000 3.027 58 N HA 0.052 4.786 4.740 -0.009 0.000 0.309 58 N C -0.180 175.303 175.510 -0.045 0.000 1.222 58 N CA -0.072 52.913 53.050 -0.108 0.000 1.187 58 N CB -0.923 37.445 38.487 -0.198 0.000 1.458 58 N HN 0.398 nan 8.380 nan 0.000 0.535 59 R N 1.426 121.942 120.500 0.028 0.000 2.698 59 R HA 0.058 4.392 4.340 -0.009 0.000 0.266 59 R C -2.086 174.276 176.300 0.104 0.000 1.026 59 R CA -1.058 55.074 56.100 0.053 0.000 1.102 59 R CB -0.015 30.309 30.300 0.041 0.000 0.978 59 R HN 0.383 nan 8.270 nan 0.000 0.436 60 P HA -0.056 nan 4.420 nan 0.000 0.262 60 P C -1.179 176.162 177.300 0.068 0.000 1.182 60 P CA 0.598 63.753 63.100 0.091 0.000 0.761 60 P CB 0.840 32.586 31.700 0.077 0.000 0.795 61 A N 3.902 126.711 122.820 -0.018 0.000 2.354 61 A HA 0.770 5.085 4.320 -0.009 0.000 0.321 61 A C -0.765 176.943 177.584 0.206 0.000 1.125 61 A CA -0.759 51.229 52.037 -0.081 0.000 0.799 61 A CB 0.973 19.547 19.000 -0.710 0.000 1.293 61 A HN 0.455 nan 8.150 nan 0.000 0.452 62 I N 1.496 122.309 120.570 0.405 0.000 2.410 62 I HA 0.233 4.397 4.170 -0.009 0.000 0.286 62 I C -0.788 175.794 176.117 0.776 0.000 1.009 62 I CA -0.230 61.395 61.300 0.542 0.000 1.111 62 I CB 1.275 39.453 38.000 0.295 0.000 1.262 62 I HN 0.766 nan 8.210 nan 0.000 0.443 63 W N 8.857 130.546 121.300 0.647 0.000 2.390 63 W HA 0.659 5.312 4.660 -0.012 0.000 0.312 63 W C -1.690 174.910 176.519 0.134 0.000 1.123 63 W CA -0.498 57.054 57.345 0.344 0.000 1.202 63 W CB 1.198 30.538 29.460 -0.199 0.000 1.251 63 W HN 0.322 nan 8.180 nan 0.000 0.511 64 I N 6.523 126.666 120.570 -0.712 0.000 2.569 64 I HA 0.193 4.357 4.170 -0.009 0.000 0.290 64 I C -0.652 175.018 176.117 -0.746 0.000 1.088 64 I CA -0.600 60.432 61.300 -0.446 0.000 1.047 64 I CB 2.352 40.359 38.000 0.012 0.000 1.237 64 I HN 0.326 nan 8.210 nan 0.000 0.421 65 D N 7.060 127.249 120.400 -0.352 0.000 2.780 65 D HA 0.651 5.286 4.640 -0.009 0.000 0.242 65 D C -1.476 174.845 176.300 0.035 0.000 1.135 65 D CA -0.500 53.421 54.000 -0.131 0.000 0.859 65 D CB 2.798 43.729 40.800 0.219 0.000 1.530 65 D HN 0.253 nan 8.370 nan 0.000 0.493 66 L N 0.369 121.603 121.223 0.019 0.000 2.354 66 L HA 0.633 4.967 4.340 -0.009 0.000 0.264 66 L C 1.241 178.105 176.870 -0.009 0.000 1.008 66 L CA -0.338 54.509 54.840 0.011 0.000 0.819 66 L CB 2.076 44.119 42.059 -0.026 0.000 1.339 66 L HN 0.835 nan 8.230 nan 0.000 0.420 67 G N 1.017 109.796 108.800 -0.035 0.000 2.153 67 G HA2 -0.301 3.653 3.960 -0.009 0.000 0.252 67 G HA3 -0.301 3.653 3.960 -0.009 0.000 0.252 67 G C 0.851 175.748 174.900 -0.005 0.000 0.994 67 G CA 0.635 45.717 45.100 -0.031 0.000 0.698 67 G HN 0.702 nan 8.290 nan 0.000 0.521 68 I N -0.220 120.306 120.570 -0.074 0.000 2.423 68 I HA -0.054 4.110 4.170 -0.009 0.000 0.254 68 I C 1.121 177.248 176.117 0.017 0.000 1.151 68 I CA 1.082 62.368 61.300 -0.023 0.000 1.421 68 I CB 0.052 38.047 38.000 -0.009 0.000 1.079 68 I HN 0.472 nan 8.210 nan 0.000 0.431 69 H N -0.667 118.377 119.070 -0.043 0.000 2.623 69 H HA 0.140 4.690 4.556 -0.009 0.000 0.299 69 H C 1.471 176.830 175.328 0.052 0.000 1.052 69 H CA -0.079 55.961 56.048 -0.013 0.000 1.231 69 H CB 1.118 30.853 29.762 -0.045 0.000 1.389 69 H HN 0.155 nan 8.280 nan 0.000 0.469 70 S N 3.548 119.401 115.700 0.256 0.000 2.400 70 S HA -0.276 4.189 4.470 -0.009 0.000 0.232 70 S C 1.959 176.831 174.600 0.454 0.000 1.025 70 S CA 1.214 59.640 58.200 0.377 0.000 0.993 70 S CB -0.132 63.367 63.200 0.498 0.000 0.808 70 S HN 0.748 nan 8.310 nan 0.000 0.478 71 R N 1.653 122.266 120.500 0.188 0.000 2.235 71 R HA 0.118 4.453 4.340 -0.009 0.000 0.213 71 R C 0.247 176.581 176.300 0.056 0.000 1.059 71 R CA 0.910 57.004 56.100 -0.009 0.000 0.997 71 R CB -0.609 29.485 30.300 -0.343 0.000 0.884 71 R HN 0.429 nan 8.270 nan 0.000 0.462 72 E N 1.115 121.444 120.200 0.214 0.000 1.972 72 E HA -0.040 4.305 4.350 -0.009 0.000 0.292 72 E C -0.305 176.552 176.600 0.428 0.000 1.193 72 E CA -0.489 56.130 56.400 0.364 0.000 1.228 72 E CB -0.010 29.901 29.700 0.352 0.000 1.167 72 E HN 0.351 nan 8.360 nan 0.000 0.479 73 W N 0.782 122.164 121.300 0.137 0.000 2.350 73 W HA -0.163 4.492 4.660 -0.008 0.000 0.289 73 W C 1.782 178.445 176.519 0.240 0.000 1.215 73 W CA 0.159 57.568 57.345 0.107 0.000 1.236 73 W CB -0.444 28.860 29.460 -0.261 0.000 1.130 73 W HN 0.455 nan 8.180 nan 0.000 0.541 74 I N 1.052 121.915 120.570 0.488 0.000 2.530 74 I HA -0.277 3.887 4.170 -0.009 0.000 0.257 74 I C 2.520 178.777 176.117 0.233 0.000 1.179 74 I CA 2.299 63.844 61.300 0.410 0.000 1.440 74 I CB -0.792 37.394 38.000 0.309 0.000 1.087 74 I HN 0.027 nan 8.210 nan 0.000 0.440 75 T N -2.124 112.552 114.554 0.204 0.000 2.735 75 T HA -0.165 4.179 4.350 -0.009 0.000 0.256 75 T C 1.815 176.520 174.700 0.007 0.000 1.042 75 T CA 1.194 63.343 62.100 0.082 0.000 1.147 75 T CB -0.599 68.326 68.868 0.096 0.000 0.865 75 T HN 0.348 nan 8.240 nan 0.000 0.421 76 Q N 1.677 121.475 119.800 -0.003 0.000 2.135 76 Q HA 0.209 4.544 4.340 -0.009 0.000 0.204 76 Q C 2.625 178.618 176.000 -0.012 0.000 0.981 76 Q CA 1.684 57.428 55.803 -0.098 0.000 0.856 76 Q CB -0.777 27.741 28.738 -0.367 0.000 0.902 76 Q HN 0.753 nan 8.270 nan 0.000 0.425 77 A N -0.114 122.766 122.820 0.099 0.000 1.930 77 A HA -0.164 4.151 4.320 -0.009 0.000 0.217 77 A C 2.228 179.846 177.584 0.057 0.000 1.175 77 A CA 1.750 53.872 52.037 0.141 0.000 0.627 77 A CB -0.838 18.301 19.000 0.232 0.000 0.815 77 A HN 0.347 nan 8.150 nan 0.000 0.443 78 T N -0.259 114.267 114.554 -0.046 0.000 2.788 78 T HA -0.042 4.303 4.350 -0.009 0.000 0.268 78 T C 1.942 176.442 174.700 -0.334 0.000 1.044 78 T CA 1.452 63.403 62.100 -0.249 0.000 1.139 78 T CB -0.527 68.099 68.868 -0.404 0.000 0.867 78 T HN 0.587 nan 8.240 nan 0.000 0.454 79 G N 0.938 109.597 108.800 -0.234 0.000 2.418 79 G HA2 -0.170 3.784 3.960 -0.009 0.000 0.217 79 G HA3 -0.170 3.784 3.960 -0.009 0.000 0.217 79 G C 1.704 176.616 174.900 0.020 0.000 1.158 79 G CA 0.832 45.857 45.100 -0.126 0.000 0.771 79 G HN 0.420 nan 8.290 nan 0.000 0.545 80 V N -0.354 119.572 119.914 0.020 0.000 2.255 80 V HA -0.210 3.905 4.120 -0.009 0.000 0.247 80 V C 2.268 178.411 176.094 0.081 0.000 1.051 80 V CA 2.116 64.392 62.300 -0.040 0.000 1.018 80 V CB -0.654 31.052 31.823 -0.195 0.000 0.641 80 V HN 0.648 nan 8.190 nan 0.000 0.445 81 W N -0.245 121.037 121.300 -0.031 0.000 2.338 81 W HA -0.216 4.441 4.660 -0.005 0.000 0.304 81 W C 2.256 178.709 176.519 -0.109 0.000 1.212 81 W CA 1.531 58.839 57.345 -0.062 0.000 1.264 81 W CB -0.317 29.107 29.460 -0.059 0.000 1.142 81 W HN 0.211 nan 8.180 nan 0.000 0.512 82 F N 0.764 120.711 119.950 -0.006 0.000 2.095 82 F HA -0.209 4.313 4.527 -0.008 0.000 0.298 82 F C 2.561 177.725 175.800 -1.059 0.000 1.104 82 F CA 1.583 59.267 58.000 -0.527 0.000 1.232 82 F CB -1.673 37.059 39.000 -0.446 0.000 0.987 82 F HN 0.006 nan 8.300 nan 0.000 0.475 83 A N -0.344 122.281 122.820 -0.326 0.000 1.883 83 A HA -0.279 4.035 4.320 -0.009 0.000 0.217 83 A C 2.240 179.759 177.584 -0.108 0.000 1.186 83 A CA 2.229 54.211 52.037 -0.091 0.000 0.624 83 A CB -0.717 18.476 19.000 0.322 0.000 0.822 83 A HN 0.241 nan 8.150 nan 0.000 0.444 84 K N 0.147 120.463 120.400 -0.140 0.000 2.097 84 K HA -0.131 4.183 4.320 -0.009 0.000 0.205 84 K C 1.938 178.230 176.600 -0.513 0.000 1.050 84 K CA 1.971 58.123 56.287 -0.225 0.000 0.938 84 K CB -0.241 32.116 32.500 -0.238 0.000 0.718 84 K HN 0.293 nan 8.250 nan 0.000 0.442 85 K N -0.331 119.538 120.400 -0.885 0.000 2.097 85 K HA -0.056 4.259 4.320 -0.009 0.000 0.206 85 K C 1.740 177.934 176.600 -0.677 0.000 1.049 85 K CA 1.307 56.952 56.287 -1.069 0.000 0.933 85 K CB -0.407 31.053 32.500 -1.733 0.000 0.717 85 K HN 0.087 nan 8.250 nan 0.000 0.442 86 F N 0.883 120.422 119.950 -0.685 0.000 2.171 86 F HA -0.117 4.405 4.527 -0.008 0.000 0.300 86 F C 2.379 178.115 175.800 -0.106 0.000 1.090 86 F CA 1.660 59.386 58.000 -0.457 0.000 1.293 86 F CB -1.514 36.992 39.000 -0.824 0.000 1.013 86 F HN 0.270 nan 8.300 nan 0.000 0.486 87 T N -3.010 111.546 114.554 0.004 0.000 2.985 87 T HA -0.063 4.282 4.350 -0.009 0.000 0.266 87 T C 1.680 176.283 174.700 -0.163 0.000 1.076 87 T CA 1.023 63.033 62.100 -0.150 0.000 1.135 87 T CB -0.284 68.260 68.868 -0.541 0.000 0.890 87 T HN 0.291 nan 8.240 nan 0.000 0.480 88 E N 1.347 121.438 120.200 -0.182 0.000 2.051 88 E HA -0.021 4.324 4.350 -0.009 0.000 0.189 88 E C 1.933 178.495 176.600 -0.062 0.000 0.979 88 E CA 0.888 57.198 56.400 -0.150 0.000 0.803 88 E CB -0.081 29.462 29.700 -0.262 0.000 0.761 88 E HN 0.396 nan 8.360 nan 0.000 0.451 89 N N -0.097 118.574 118.700 -0.049 0.000 2.457 89 N HA -0.077 4.657 4.740 -0.009 0.000 0.180 89 N C -0.150 175.505 175.510 0.242 0.000 1.050 89 N CA 0.266 53.362 53.050 0.077 0.000 0.906 89 N CB -0.110 38.397 38.487 0.033 0.000 0.968 89 N HN 0.121 nan 8.380 nan 0.000 0.445 90 Y N 0.744 121.166 120.300 0.204 0.000 2.544 90 Y HA 0.301 4.847 4.550 -0.007 0.000 0.330 90 Y C 1.588 177.517 175.900 0.049 0.000 1.136 90 Y CA 0.744 58.914 58.100 0.118 0.000 1.417 90 Y CB 0.076 38.571 38.460 0.058 0.000 1.229 90 Y HN 0.293 nan 8.280 nan 0.000 0.532 91 G N 3.969 112.336 108.800 -0.722 0.000 2.241 91 G HA2 -0.276 3.678 3.960 -0.009 0.000 0.244 91 G HA3 -0.276 3.678 3.960 -0.009 0.000 0.244 91 G C 0.948 175.733 174.900 -0.192 0.000 0.998 91 G CA 0.571 45.414 45.100 -0.428 0.000 0.621 91 G HN 0.531 nan 8.290 nan 0.000 0.519 92 Q N -0.131 119.605 119.800 -0.108 0.000 2.389 92 Q HA 0.159 4.493 4.340 -0.009 0.000 0.198 92 Q C 1.024 177.015 176.000 -0.015 0.000 0.967 92 Q CA 0.794 56.571 55.803 -0.043 0.000 0.863 92 Q CB -0.452 28.276 28.738 -0.017 0.000 0.987 92 Q HN 0.514 nan 8.270 nan 0.000 0.557 93 N N 2.330 121.055 118.700 0.043 0.000 2.430 93 N HA 0.084 4.819 4.740 -0.009 0.000 0.265 93 N C -2.125 173.419 175.510 0.057 0.000 1.100 93 N CA -1.534 51.563 53.050 0.079 0.000 0.961 93 N CB 1.481 40.069 38.487 0.168 0.000 1.075 93 N HN -0.216 nan 8.380 nan 0.000 0.478 94 P HA -0.192 nan 4.420 nan 0.000 0.215 94 P C 1.155 178.453 177.300 -0.003 0.000 1.163 94 P CA 1.260 64.352 63.100 -0.013 0.000 0.894 94 P CB 0.187 31.879 31.700 -0.013 0.000 0.791 95 S N -2.260 113.459 115.700 0.031 0.000 2.368 95 S HA -0.146 4.319 4.470 -0.009 0.000 0.224 95 S C 1.782 176.422 174.600 0.067 0.000 1.029 95 S CA 0.730 58.946 58.200 0.026 0.000 0.988 95 S CB -1.032 62.177 63.200 0.016 0.000 0.838 95 S HN -0.033 nan 8.310 nan 0.000 0.462 96 F N 2.198 122.141 119.950 -0.012 0.000 2.171 96 F HA -0.019 4.506 4.527 -0.002 0.000 0.300 96 F C 2.705 178.524 175.800 0.031 0.000 1.090 96 F CA 2.003 60.013 58.000 0.018 0.000 1.293 96 F CB -1.160 37.918 39.000 0.131 0.000 1.013 96 F HN 0.301 nan 8.300 nan 0.000 0.486 97 T N -0.416 114.068 114.554 -0.117 0.000 2.833 97 T HA -0.120 4.224 4.350 -0.009 0.000 0.269 97 T C 2.159 176.772 174.700 -0.145 0.000 1.054 97 T CA 1.389 63.347 62.100 -0.238 0.000 1.135 97 T CB -0.600 68.033 68.868 -0.391 0.000 0.869 97 T HN 0.290 nan 8.240 nan 0.000 0.466 98 A N 0.984 123.732 122.820 -0.119 0.000 1.877 98 A HA 0.096 4.410 4.320 -0.009 0.000 0.216 98 A C 2.327 179.842 177.584 -0.115 0.000 1.186 98 A CA 1.556 53.539 52.037 -0.090 0.000 0.620 98 A CB -0.788 18.172 19.000 -0.066 0.000 0.822 98 A HN 0.622 nan 8.150 nan 0.000 0.443 99 I N -0.444 120.025 120.570 -0.168 0.000 2.226 99 I HA -0.223 3.941 4.170 -0.009 0.000 0.245 99 I C 2.212 178.178 176.117 -0.253 0.000 1.100 99 I CA 1.044 62.231 61.300 -0.188 0.000 1.374 99 I CB -0.170 37.728 38.000 -0.170 0.000 1.057 99 I HN 0.261 nan 8.210 nan 0.000 0.413 100 L N -0.034 120.947 121.223 -0.403 0.000 2.478 100 L HA -0.122 4.213 4.340 -0.009 0.000 0.223 100 L C 1.377 178.146 176.870 -0.169 0.000 1.140 100 L CA 0.738 55.356 54.840 -0.369 0.000 0.842 100 L CB -0.356 41.356 42.059 -0.580 0.000 0.953 100 L HN 0.253 nan 8.230 nan 0.000 0.452 101 D N -1.209 119.158 120.400 -0.055 0.000 2.349 101 D HA -0.002 4.632 4.640 -0.009 0.000 0.215 101 D C 1.619 177.896 176.300 -0.038 0.000 1.016 101 D CA 0.583 54.580 54.000 -0.005 0.000 0.870 101 D CB 0.682 41.502 40.800 0.034 0.000 0.917 101 D HN 0.128 nan 8.370 nan 0.000 0.524 102 S N -1.142 114.521 115.700 -0.060 0.000 2.628 102 S HA 0.272 4.737 4.470 -0.009 0.000 0.246 102 S C 0.607 175.184 174.600 -0.038 0.000 1.062 102 S CA -0.216 57.959 58.200 -0.041 0.000 1.028 102 S CB 1.406 64.585 63.200 -0.035 0.000 0.985 102 S HN 0.063 nan 8.310 nan 0.000 0.551 103 M N 1.127 120.688 119.600 -0.064 0.000 2.593 103 M HA 0.520 4.994 4.480 -0.009 0.000 0.290 103 M C -1.849 174.405 176.300 -0.078 0.000 1.244 103 M CA -0.782 54.492 55.300 -0.042 0.000 0.857 103 M CB 1.733 34.316 32.600 -0.028 0.000 1.738 103 M HN -0.183 nan 8.290 nan 0.000 0.461 104 D N 1.300 121.676 120.400 -0.040 0.000 2.272 104 D HA 0.704 5.339 4.640 -0.009 0.000 0.247 104 D C -0.985 175.263 176.300 -0.086 0.000 0.990 104 D CA -0.173 53.760 54.000 -0.111 0.000 0.931 104 D CB 1.927 42.652 40.800 -0.125 0.000 1.195 104 D HN 0.409 nan 8.370 nan 0.000 0.477 105 I N 1.168 121.643 120.570 -0.157 0.000 2.436 105 I HA 0.323 4.488 4.170 -0.009 0.000 0.289 105 I C -0.846 175.262 176.117 -0.015 0.000 1.010 105 I CA -0.752 60.547 61.300 -0.001 0.000 1.098 105 I CB 1.248 39.162 38.000 -0.144 0.000 1.266 105 I HN 0.067 nan 8.210 nan 0.000 0.434 106 F N 6.576 126.738 119.950 0.353 0.000 2.427 106 F HA 0.529 5.054 4.527 -0.004 0.000 0.346 106 F C -0.361 175.444 175.800 0.007 0.000 1.120 106 F CA -0.709 57.470 58.000 0.299 0.000 1.033 106 F CB 1.658 41.004 39.000 0.575 0.000 1.126 106 F HN 0.214 nan 8.300 nan 0.000 0.462 107 L N 3.728 125.059 121.223 0.180 0.000 2.372 107 L HA 0.403 4.738 4.340 -0.009 0.000 0.273 107 L C -0.648 176.197 176.870 -0.041 0.000 0.989 107 L CA -0.304 54.573 54.840 0.062 0.000 0.841 107 L CB 1.469 43.746 42.059 0.363 0.000 1.225 107 L HN 0.612 nan 8.230 nan 0.000 0.414 108 E N 4.518 124.574 120.200 -0.240 0.000 2.014 108 E HA 0.241 4.585 4.350 -0.009 0.000 0.275 108 E C 0.643 177.242 176.600 -0.001 0.000 0.997 108 E CA -0.138 56.212 56.400 -0.082 0.000 0.804 108 E CB 0.647 30.313 29.700 -0.056 0.000 1.090 108 E HN 0.759 nan 8.360 nan 0.000 0.401 109 I N 3.056 123.661 120.570 0.058 0.000 2.252 109 I HA -0.117 4.047 4.170 -0.009 0.000 0.245 109 I C 0.441 176.563 176.117 0.008 0.000 1.102 109 I CA 0.626 61.955 61.300 0.048 0.000 1.385 109 I CB 0.234 38.292 38.000 0.096 0.000 1.064 109 I HN 0.298 nan 8.210 nan 0.000 0.414 110 V N 1.231 121.188 119.914 0.072 0.000 2.276 110 V HA 0.128 4.243 4.120 -0.009 0.000 0.268 110 V C 0.842 177.003 176.094 0.113 0.000 1.032 110 V CA -0.180 62.132 62.300 0.021 0.000 0.810 110 V CB 0.605 32.463 31.823 0.058 0.000 1.060 110 V HN 0.202 nan 8.190 nan 0.000 0.446 111 T N 1.220 115.832 114.554 0.097 0.000 2.915 111 T HA -0.104 4.240 4.350 -0.009 0.000 0.269 111 T C 0.946 175.739 174.700 0.155 0.000 1.071 111 T CA 1.364 63.555 62.100 0.152 0.000 1.132 111 T CB -0.141 68.836 68.868 0.182 0.000 0.878 111 T HN 0.632 nan 8.240 nan 0.000 0.479 112 N N 1.064 119.853 118.700 0.148 0.000 2.851 112 N HA 0.195 4.929 4.740 -0.009 0.000 0.248 112 N C -2.388 173.255 175.510 0.222 0.000 1.221 112 N CA -1.952 51.207 53.050 0.182 0.000 0.847 112 N CB 1.470 40.076 38.487 0.199 0.000 1.150 112 N HN -0.060 nan 8.380 nan 0.000 0.507 113 P HA -0.117 nan 4.420 nan 0.000 0.215 113 P C 0.419 177.856 177.300 0.228 0.000 1.157 113 P CA 1.364 64.591 63.100 0.211 0.000 0.868 113 P CB 0.247 32.051 31.700 0.173 0.000 0.788 114 N N -0.553 118.268 118.700 0.200 0.000 2.058 114 N HA -0.122 4.613 4.740 -0.009 0.000 0.191 114 N C 2.119 177.775 175.510 0.244 0.000 1.037 114 N CA 1.211 54.373 53.050 0.186 0.000 0.848 114 N CB -0.903 37.678 38.487 0.157 0.000 1.021 114 N HN 0.129 nan 8.380 nan 0.000 0.422 115 G N 0.837 109.817 108.800 0.300 0.000 2.440 115 G HA2 -0.278 3.676 3.960 -0.009 0.000 0.218 115 G HA3 -0.278 3.676 3.960 -0.009 0.000 0.218 115 G C 1.261 176.481 174.900 0.534 0.000 1.154 115 G CA 0.363 45.729 45.100 0.443 0.000 0.767 115 G HN 0.211 nan 8.290 nan 0.000 0.552 116 F N 2.511 122.642 119.950 0.302 0.000 2.075 116 F HA 0.024 4.546 4.527 -0.009 0.000 0.297 116 F C 2.844 178.854 175.800 0.349 0.000 1.113 116 F CA 1.032 59.222 58.000 0.317 0.000 1.218 116 F CB -0.716 38.400 39.000 0.194 0.000 0.984 116 F HN 0.240 nan 8.300 nan 0.000 0.472 117 A N -0.313 122.642 122.820 0.225 0.000 1.917 117 A HA -0.278 4.037 4.320 -0.009 0.000 0.219 117 A C 2.238 179.910 177.584 0.147 0.000 1.182 117 A CA 1.789 53.868 52.037 0.071 0.000 0.633 117 A CB -1.724 17.321 19.000 0.074 0.000 0.819 117 A HN 0.476 nan 8.150 nan 0.000 0.448 118 F N 1.763 121.748 119.950 0.059 0.000 2.171 118 F HA -0.177 4.344 4.527 -0.010 0.000 0.300 118 F C 2.701 178.540 175.800 0.066 0.000 1.090 118 F CA 2.232 60.234 58.000 0.003 0.000 1.293 118 F CB -0.337 38.594 39.000 -0.115 0.000 1.013 118 F HN 0.361 nan 8.300 nan 0.000 0.486 119 T N -3.717 111.023 114.554 0.310 0.000 3.035 119 T HA -0.153 4.191 4.350 -0.009 0.000 0.268 119 T C 1.738 176.472 174.700 0.056 0.000 1.109 119 T CA 1.348 63.579 62.100 0.219 0.000 1.119 119 T CB -0.619 68.497 68.868 0.413 0.000 0.900 119 T HN 0.430 nan 8.240 nan 0.000 0.503 120 H N 0.690 119.775 119.070 0.025 0.000 2.562 120 H HA 0.239 4.789 4.556 -0.009 0.000 0.267 120 H C 2.097 177.379 175.328 -0.076 0.000 0.959 120 H CA 1.221 57.257 56.048 -0.019 0.000 1.204 120 H CB 0.610 30.250 29.762 -0.203 0.000 1.430 120 H HN 0.643 nan 8.280 nan 0.000 0.545 121 S N -1.059 114.605 115.700 -0.059 0.000 2.631 121 S HA 0.104 4.569 4.470 -0.009 0.000 0.246 121 S C 1.191 175.634 174.600 -0.261 0.000 1.068 121 S CA -0.390 57.732 58.200 -0.130 0.000 0.995 121 S CB 0.932 64.065 63.200 -0.111 0.000 0.944 121 S HN 0.148 nan 8.310 nan 0.000 0.529 122 E N 1.909 121.824 120.200 -0.475 0.000 2.941 122 E HA 0.280 4.624 4.350 -0.009 0.000 0.180 122 E C -0.356 175.970 176.600 -0.457 0.000 1.130 122 E CA 0.155 56.166 56.400 -0.648 0.000 1.243 122 E CB -0.322 28.532 29.700 -1.411 0.000 1.582 122 E HN 0.372 nan 8.360 nan 0.000 0.499 123 N N 1.093 119.508 118.700 -0.473 0.000 2.531 123 N HA 0.106 4.841 4.740 -0.009 0.000 0.268 123 N C 0.326 175.872 175.510 0.060 0.000 1.023 123 N CA -0.132 52.887 53.050 -0.050 0.000 0.896 123 N CB 1.584 40.227 38.487 0.259 0.000 1.233 123 N HN -0.131 nan 8.380 nan 0.000 0.512 124 R N 3.216 123.681 120.500 -0.058 0.000 2.249 124 R HA 0.092 4.426 4.340 -0.009 0.000 0.230 124 R C 0.532 176.739 176.300 -0.156 0.000 1.121 124 R CA 1.521 57.517 56.100 -0.173 0.000 0.997 124 R CB -0.254 29.863 30.300 -0.304 0.000 0.867 124 R HN 0.686 nan 8.270 nan 0.000 0.465 125 L N -0.313 120.891 121.223 -0.031 0.000 2.818 125 L HA 0.245 4.579 4.340 -0.009 0.000 0.243 125 L C 0.196 177.057 176.870 -0.015 0.000 1.185 125 L CA -0.681 54.113 54.840 -0.077 0.000 0.988 125 L CB 0.007 42.035 42.059 -0.052 0.000 1.292 125 L HN 0.177 nan 8.230 nan 0.000 0.519 126 W N 2.444 123.755 121.300 0.019 0.000 2.253 126 W HA 0.104 4.758 4.660 -0.010 0.000 0.322 126 W C 0.761 177.286 176.519 0.010 0.000 1.342 126 W CA -0.041 57.350 57.345 0.077 0.000 1.218 126 W CB 0.989 30.633 29.460 0.306 0.000 1.205 126 W HN 0.295 nan 8.180 nan 0.000 0.551 127 R N 2.320 122.405 120.500 -0.692 0.000 2.517 127 R HA 0.257 4.591 4.340 -0.009 0.000 0.265 127 R C -0.048 176.061 176.300 -0.319 0.000 0.921 127 R CA -0.033 55.830 56.100 -0.395 0.000 1.054 127 R CB 0.145 30.151 30.300 -0.490 0.000 1.340 127 R HN 0.112 nan 8.270 nan 0.000 0.551 128 K N 1.020 121.031 120.400 -0.648 0.000 2.399 128 K HA 0.286 4.601 4.320 -0.009 0.000 0.247 128 K C 0.074 176.823 176.600 0.249 0.000 1.036 128 K CA -0.087 56.092 56.287 -0.180 0.000 0.977 128 K CB 0.736 33.068 32.500 -0.279 0.000 1.272 128 K HN 0.179 nan 8.250 nan 0.000 0.501 129 T N -0.917 113.770 114.554 0.221 0.000 2.753 129 T HA 0.199 4.543 4.350 -0.009 0.000 0.309 129 T C 0.732 175.573 174.700 0.235 0.000 1.043 129 T CA -0.455 61.770 62.100 0.208 0.000 0.964 129 T CB 0.435 69.354 68.868 0.086 0.000 1.206 129 T HN 0.353 nan 8.240 nan 0.000 0.528 130 R N 0.527 121.052 120.500 0.042 0.000 2.690 130 R HA 0.265 4.599 4.340 -0.009 0.000 0.419 130 R C 0.274 176.368 176.300 -0.343 0.000 1.090 130 R CA -0.280 55.741 56.100 -0.132 0.000 1.064 130 R CB -0.097 30.107 30.300 -0.161 0.000 1.391 130 R HN 0.842 nan 8.270 nan 0.000 0.586 131 S N -0.425 114.972 115.700 -0.505 0.000 2.564 131 S HA 0.285 4.749 4.470 -0.009 0.000 0.278 131 S C 1.266 175.447 174.600 -0.698 0.000 1.333 131 S CA -0.514 56.994 58.200 -1.154 0.000 1.048 131 S CB 1.701 64.524 63.200 -0.629 0.000 0.900 131 S HN 0.086 nan 8.310 nan 0.000 0.505 132 V N -0.793 118.691 119.914 -0.717 0.000 5.190 132 V HA 0.424 4.538 4.120 -0.009 0.000 0.160 132 V C 0.481 176.530 176.094 -0.075 0.000 0.952 132 V CA 0.123 62.300 62.300 -0.205 0.000 1.434 132 V CB -1.405 30.393 31.823 -0.041 0.000 2.359 132 V HN 1.008 nan 8.190 nan 0.000 0.356 133 T N 1.031 115.610 114.554 0.041 0.000 3.213 133 T HA -0.108 4.236 4.350 -0.009 0.000 0.427 133 T C 0.075 174.799 174.700 0.041 0.000 0.772 133 T CA 1.299 63.440 62.100 0.068 0.000 2.150 133 T CB -1.749 67.194 68.868 0.124 0.000 1.655 133 T HN 1.187 nan 8.240 nan 0.000 0.584 134 S N -1.113 114.602 115.700 0.025 0.000 2.790 134 S HA 0.619 5.083 4.470 -0.009 0.000 0.292 134 S C 0.213 174.821 174.600 0.013 0.000 1.197 134 S CA -0.526 57.690 58.200 0.026 0.000 0.851 134 S CB 1.575 64.789 63.200 0.023 0.000 1.217 134 S HN 0.246 nan 8.310 nan 0.000 0.526 135 S N 1.315 117.019 115.700 0.007 0.000 2.596 135 S HA 0.471 4.936 4.470 -0.009 0.000 0.248 135 S C -0.199 174.386 174.600 -0.026 0.000 1.162 135 S CA -0.225 57.974 58.200 -0.002 0.000 1.185 135 S CB -0.188 63.016 63.200 0.006 0.000 0.833 135 S HN 0.567 nan 8.310 nan 0.000 0.472 136 S N 1.177 116.855 115.700 -0.036 0.000 2.638 136 S HA 0.517 4.982 4.470 -0.009 0.000 0.274 136 S C 0.436 175.011 174.600 -0.042 0.000 1.157 136 S CA -0.850 57.316 58.200 -0.055 0.000 0.826 136 S CB 0.734 63.871 63.200 -0.106 0.000 1.139 136 S HN 0.157 nan 8.310 nan 0.000 0.474 137 L N 0.276 121.474 121.223 -0.041 0.000 2.354 137 L HA 0.474 4.809 4.340 -0.009 0.000 0.212 137 L C 0.730 177.583 176.870 -0.028 0.000 1.091 137 L CA 0.599 55.422 54.840 -0.027 0.000 0.828 137 L CB -2.289 39.758 42.059 -0.020 0.000 0.973 137 L HN 0.491 nan 8.230 nan 0.000 0.461 138 c N 2.176 120.753 118.600 -0.040 0.000 2.605 138 c HA 0.583 5.147 4.570 -0.009 0.000 0.404 138 c C 0.987 175.065 174.090 -0.019 0.000 1.284 138 c CA -0.609 55.710 56.329 -0.017 0.000 2.199 138 c CB 1.271 43.758 42.510 -0.039 0.000 2.647 138 c HN 0.403 nan 8.230 nan 0.000 0.604 139 V N 1.859 121.793 119.914 0.033 0.000 2.919 139 V HA 1.028 5.142 4.120 -0.009 0.000 0.316 139 V C 0.027 176.216 176.094 0.157 0.000 1.077 139 V CA 0.696 62.999 62.300 0.005 0.000 0.977 139 V CB 1.089 32.837 31.823 -0.124 0.000 1.039 139 V HN 1.975 nan 8.190 nan 0.000 0.441 140 G N 1.462 110.311 108.800 0.082 0.000 2.730 140 G HA2 0.197 4.152 3.960 -0.009 0.000 0.686 140 G HA3 0.197 4.152 3.960 -0.009 0.000 0.686 140 G C -1.058 173.947 174.900 0.175 0.000 1.343 140 G CA -0.266 44.929 45.100 0.158 0.000 0.826 140 G HN 1.730 nan 8.290 nan 0.000 0.582 141 V N 0.909 120.884 119.914 0.101 0.000 2.876 141 V HA 0.579 4.694 4.120 -0.009 0.000 0.312 141 V C -0.423 175.685 176.094 0.025 0.000 1.085 141 V CA -0.506 61.819 62.300 0.043 0.000 0.945 141 V CB 2.025 33.799 31.823 -0.083 0.000 1.017 141 V HN 0.996 nan 8.190 nan 0.000 0.428 142 D N 2.686 123.093 120.400 0.011 0.000 2.352 142 D HA 0.309 4.943 4.640 -0.009 0.000 0.245 142 D C 0.958 177.357 176.300 0.165 0.000 1.224 142 D CA 0.245 54.294 54.000 0.083 0.000 0.879 142 D CB 1.712 42.549 40.800 0.063 0.000 1.057 142 D HN 0.668 nan 8.370 nan 0.000 0.491 143 A N 4.345 127.290 122.820 0.208 0.000 2.178 143 A HA -0.194 4.120 4.320 -0.009 0.000 0.218 143 A C 1.712 179.536 177.584 0.400 0.000 1.157 143 A CA 0.766 52.925 52.037 0.205 0.000 0.689 143 A CB -0.235 18.869 19.000 0.174 0.000 0.787 143 A HN 0.527 nan 8.150 nan 0.000 0.465 144 N N -0.761 118.198 118.700 0.431 0.000 2.251 144 N HA 0.072 4.806 4.740 -0.009 0.000 0.217 144 N C 0.824 176.588 175.510 0.424 0.000 1.124 144 N CA 0.084 53.414 53.050 0.467 0.000 0.843 144 N CB 0.123 38.807 38.487 0.329 0.000 1.024 144 N HN 0.180 nan 8.380 nan 0.000 0.501 145 R N -0.789 119.933 120.500 0.371 0.000 2.549 145 R HA 0.239 4.573 4.340 -0.009 0.000 0.344 145 R C 0.423 176.892 176.300 0.280 0.000 0.979 145 R CA -0.084 56.176 56.100 0.267 0.000 1.140 145 R CB -0.457 29.938 30.300 0.159 0.000 1.377 145 R HN 0.266 nan 8.270 nan 0.000 0.541 146 N N -0.236 118.657 118.700 0.321 0.000 2.236 146 N HA 0.016 4.750 4.740 -0.009 0.000 0.196 146 N C -0.592 174.951 175.510 0.055 0.000 1.114 146 N CA -0.139 53.017 53.050 0.177 0.000 0.859 146 N CB 0.455 38.903 38.487 -0.065 0.000 0.982 146 N HN -0.032 nan 8.380 nan 0.000 0.493 147 W N 0.962 122.308 121.300 0.078 0.000 2.183 147 W HA 0.202 4.855 4.660 -0.011 0.000 0.348 147 W C 0.598 177.146 176.519 0.048 0.000 1.257 147 W CA -0.534 56.787 57.345 -0.039 0.000 1.324 147 W CB 0.211 29.648 29.460 -0.037 0.000 1.144 147 W HN -0.034 nan 8.180 nan 0.000 0.622 148 D N 1.270 121.778 120.400 0.180 0.000 2.713 148 D HA 0.405 5.039 4.640 -0.009 0.000 0.229 148 D C -0.906 175.526 176.300 0.221 0.000 1.136 148 D CA 0.092 54.195 54.000 0.173 0.000 1.010 148 D CB -0.624 40.234 40.800 0.097 0.000 1.084 148 D HN 0.352 nan 8.370 nan 0.000 0.495 149 A N 0.858 123.742 122.820 0.107 0.000 2.569 149 A HA 0.593 4.907 4.320 -0.009 0.000 0.282 149 A C 0.985 178.206 177.584 -0.604 0.000 1.165 149 A CA -0.328 51.583 52.037 -0.210 0.000 0.747 149 A CB 0.724 19.723 19.000 -0.001 0.000 1.215 149 A HN 0.475 nan 8.150 nan 0.000 0.431 150 G N 1.194 109.507 108.800 -0.812 0.000 2.225 150 G HA2 -0.246 3.708 3.960 -0.009 0.000 0.267 150 G HA3 -0.246 3.708 3.960 -0.009 0.000 0.267 150 G C 0.180 174.960 174.900 -0.200 0.000 1.024 150 G CA 0.481 45.218 45.100 -0.605 0.000 0.784 150 G HN 1.715 nan 8.290 nan 0.000 0.507 151 F N 0.735 120.568 119.950 -0.196 0.000 2.623 151 F HA 0.326 4.847 4.527 -0.010 0.000 0.386 151 F C 1.634 177.315 175.800 -0.197 0.000 1.068 151 F CA 1.787 59.695 58.000 -0.154 0.000 1.265 151 F CB 0.342 39.270 39.000 -0.120 0.000 1.026 151 F HN 1.125 nan 8.300 nan 0.000 0.568 152 G N 3.838 111.782 108.800 -1.427 0.000 2.212 152 G HA2 -0.323 3.631 3.960 -0.009 0.000 0.266 152 G HA3 -0.323 3.631 3.960 -0.009 0.000 0.266 152 G C 0.586 175.217 174.900 -0.448 0.000 0.978 152 G CA 0.391 44.814 45.100 -1.129 0.000 0.632 152 G HN 0.714 nan 8.290 nan 0.000 0.537 153 K N 0.670 120.906 120.400 -0.272 0.000 2.118 153 K HA 0.636 4.951 4.320 -0.009 0.000 0.240 153 K C 1.108 177.670 176.600 -0.063 0.000 1.035 153 K CA -0.205 56.024 56.287 -0.097 0.000 0.899 153 K CB 0.399 32.899 32.500 -0.000 0.000 1.085 153 K HN 0.640 nan 8.250 nan 0.000 0.498 154 A N 0.221 123.033 122.820 -0.012 0.000 2.565 154 A HA 0.319 4.633 4.320 -0.009 0.000 0.237 154 A C 1.056 178.646 177.584 0.009 0.000 1.053 154 A CA 1.073 53.110 52.037 -0.000 0.000 0.755 154 A CB -0.797 18.208 19.000 0.008 0.000 0.980 154 A HN 0.880 nan 8.150 nan 0.000 0.506 155 G N 0.052 108.849 108.800 -0.005 0.000 2.318 155 G HA2 0.413 4.367 3.960 -0.009 0.000 0.172 155 G HA3 0.413 4.367 3.960 -0.009 0.000 0.172 155 G C 0.137 175.022 174.900 -0.026 0.000 1.002 155 G CA 0.390 45.484 45.100 -0.009 0.000 0.697 155 G HN 2.348 nan 8.290 nan 0.000 0.483 156 A N -0.605 122.214 122.820 -0.002 0.000 2.587 156 A HA 0.921 5.235 4.320 -0.009 0.000 0.293 156 A C -0.220 177.403 177.584 0.065 0.000 1.087 156 A CA 0.523 52.578 52.037 0.030 0.000 0.692 156 A CB 1.404 20.449 19.000 0.075 0.000 1.291 156 A HN 1.582 nan 8.150 nan 0.000 0.407 157 S N -0.400 115.296 115.700 -0.008 0.000 2.617 157 S HA 0.530 4.995 4.470 -0.009 0.000 0.283 157 S C 0.660 175.115 174.600 -0.242 0.000 1.189 157 S CA 0.219 58.388 58.200 -0.052 0.000 1.036 157 S CB 1.528 64.699 63.200 -0.048 0.000 1.014 157 S HN 0.939 nan 8.310 nan 0.000 0.522 158 S N 1.881 117.517 115.700 -0.107 0.000 2.557 158 S HA 0.280 4.744 4.470 -0.009 0.000 0.223 158 S C -0.116 174.465 174.600 -0.031 0.000 0.969 158 S CA -0.351 57.795 58.200 -0.090 0.000 0.927 158 S CB -0.074 63.204 63.200 0.130 0.000 0.806 158 S HN 0.661 nan 8.310 nan 0.000 0.489 159 S N 3.534 119.177 115.700 -0.094 0.000 2.439 159 S HA 0.237 4.702 4.470 -0.009 0.000 0.282 159 S C -1.824 172.485 174.600 -0.485 0.000 1.170 159 S CA -0.989 57.085 58.200 -0.211 0.000 1.054 159 S CB 1.278 64.400 63.200 -0.130 0.000 0.956 159 S HN 0.235 nan 8.310 nan 0.000 0.490 160 P HA -0.093 nan 4.420 nan 0.000 0.216 160 P C 0.707 177.708 177.300 -0.498 0.000 1.150 160 P CA 1.094 63.532 63.100 -1.103 0.000 0.843 160 P CB 0.023 31.323 31.700 -0.667 0.000 0.787 161 c N -2.146 116.288 118.600 -0.277 0.000 2.539 161 c HA 0.148 4.712 4.570 -0.009 0.000 0.268 161 c C 1.553 175.575 174.090 -0.114 0.000 1.395 161 c CA -0.283 55.966 56.329 -0.134 0.000 1.757 161 c CB -1.577 40.880 42.510 -0.088 0.000 1.851 161 c HN 0.227 nan 8.230 nan 0.000 0.545 162 S N 1.323 116.944 115.700 -0.131 0.000 2.560 162 S HA -0.007 4.457 4.470 -0.009 0.000 0.284 162 S C 1.161 175.701 174.600 -0.100 0.000 1.327 162 S CA 0.112 58.256 58.200 -0.094 0.000 1.055 162 S CB 0.434 63.593 63.200 -0.068 0.000 0.868 162 S HN 0.444 nan 8.310 nan 0.000 0.506 163 E N 2.249 122.365 120.200 -0.140 0.000 2.478 163 E HA -0.030 4.314 4.350 -0.009 0.000 0.198 163 E C 1.320 177.816 176.600 -0.174 0.000 1.046 163 E CA 0.917 57.186 56.400 -0.218 0.000 0.870 163 E CB -0.114 29.442 29.700 -0.241 0.000 0.818 163 E HN 0.834 nan 8.360 nan 0.000 0.527 164 T N -2.592 111.904 114.554 -0.097 0.000 3.252 164 T HA 0.061 4.406 4.350 -0.009 0.000 0.286 164 T C 0.161 174.850 174.700 -0.018 0.000 1.013 164 T CA -0.699 61.364 62.100 -0.061 0.000 0.914 164 T CB -0.665 68.156 68.868 -0.077 0.000 1.131 164 T HN -0.044 nan 8.240 nan 0.000 0.529 165 Y N 4.295 124.500 120.300 -0.158 0.000 2.632 165 Y HA 0.168 4.713 4.550 -0.009 0.000 0.329 165 Y C 1.349 177.157 175.900 -0.152 0.000 1.174 165 Y CA -0.670 57.293 58.100 -0.229 0.000 1.469 165 Y CB 0.493 38.836 38.460 -0.195 0.000 1.242 165 Y HN 0.487 nan 8.280 nan 0.000 0.540 166 H N 3.441 122.243 119.070 -0.446 0.000 2.535 166 H HA 0.409 4.959 4.556 -0.010 0.000 0.273 166 H C 0.983 176.030 175.328 -0.468 0.000 0.983 166 H CA -0.213 55.594 56.048 -0.401 0.000 1.238 166 H CB -0.403 29.112 29.762 -0.411 0.000 1.412 166 H HN 0.923 nan 8.280 nan 0.000 0.562 167 G N 0.696 108.852 108.800 -1.074 0.000 2.663 167 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.686 167 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.686 167 G C 0.718 175.626 174.900 0.014 0.000 1.288 167 G CA -0.247 44.496 45.100 -0.595 0.000 0.836 167 G HN 0.592 nan 8.290 nan 0.000 0.584 168 K N -0.661 119.720 120.400 -0.033 0.000 2.032 168 K HA 0.044 4.358 4.320 -0.009 0.000 0.209 168 K C 1.101 177.760 176.600 0.098 0.000 1.048 168 K CA 2.083 58.419 56.287 0.083 0.000 0.927 168 K CB -0.108 32.414 32.500 0.036 0.000 0.712 168 K HN 1.486 nan 8.250 nan 0.000 0.441 169 Y N -2.478 117.730 120.300 -0.155 0.000 2.638 169 Y HA 0.643 5.187 4.550 -0.010 0.000 0.335 169 Y C -1.024 174.240 175.900 -1.059 0.000 1.155 169 Y CA -1.852 55.900 58.100 -0.580 0.000 1.046 169 Y CB 0.768 39.033 38.460 -0.324 0.000 1.303 169 Y HN 0.056 nan 8.280 nan 0.000 0.460 170 A N 1.755 123.748 122.820 -1.379 0.000 2.546 170 A HA 0.213 4.527 4.320 -0.009 0.000 0.243 170 A C 0.456 177.796 177.584 -0.406 0.000 1.063 170 A CA 0.687 52.135 52.037 -0.982 0.000 0.757 170 A CB -1.294 17.348 19.000 -0.598 0.000 0.991 170 A HN 1.069 nan 8.150 nan 0.000 0.503 171 N N 0.434 118.881 118.700 -0.421 0.000 2.800 171 N HA -0.268 4.467 4.740 -0.009 0.000 0.250 171 N C 1.154 176.469 175.510 -0.324 0.000 1.078 171 N CA 0.718 53.527 53.050 -0.400 0.000 0.804 171 N CB -1.335 36.949 38.487 -0.339 0.000 1.135 171 N HN 0.972 nan 8.380 nan 0.000 0.565 172 S N -0.595 114.791 115.700 -0.523 0.000 2.399 172 S HA -0.137 4.328 4.470 -0.009 0.000 0.231 172 S C 0.666 175.070 174.600 -0.326 0.000 1.022 172 S CA 0.835 58.631 58.200 -0.673 0.000 0.983 172 S CB 0.158 62.630 63.200 -1.213 0.000 0.803 172 S HN 0.216 nan 8.310 nan 0.000 0.480 173 E N 1.440 121.463 120.200 -0.294 0.000 2.316 173 E HA 0.184 4.528 4.350 -0.009 0.000 0.275 173 E C 1.034 177.539 176.600 -0.158 0.000 1.029 173 E CA -0.106 56.182 56.400 -0.187 0.000 0.871 173 E CB 1.530 31.126 29.700 -0.173 0.000 1.022 173 E HN 0.105 nan 8.360 nan 0.000 0.418 174 V N 3.610 123.485 119.914 -0.064 0.000 2.490 174 V HA -0.286 3.829 4.120 -0.009 0.000 0.250 174 V C 1.347 177.405 176.094 -0.061 0.000 1.061 174 V CA 2.045 64.319 62.300 -0.042 0.000 1.064 174 V CB -0.037 31.799 31.823 0.022 0.000 0.670 174 V HN 0.539 nan 8.190 nan 0.000 0.461 175 E N -0.307 119.866 120.200 -0.046 0.000 2.204 175 E HA -0.110 4.234 4.350 -0.009 0.000 0.194 175 E C 2.017 178.552 176.600 -0.108 0.000 0.989 175 E CA 1.393 57.779 56.400 -0.023 0.000 0.824 175 E CB -0.198 29.525 29.700 0.038 0.000 0.756 175 E HN 0.556 nan 8.360 nan 0.000 0.477 176 V N 0.426 120.171 119.914 -0.281 0.000 2.379 176 V HA -0.128 3.986 4.120 -0.009 0.000 0.243 176 V C 2.096 177.819 176.094 -0.619 0.000 1.035 176 V CA 1.257 63.162 62.300 -0.657 0.000 1.035 176 V CB -0.250 31.002 31.823 -0.951 0.000 0.673 176 V HN 0.092 nan 8.190 nan 0.000 0.457 177 K N 0.913 121.071 120.400 -0.404 0.000 2.103 177 K HA -0.128 4.186 4.320 -0.009 0.000 0.207 177 K C 2.280 178.778 176.600 -0.170 0.000 1.048 177 K CA 1.786 57.903 56.287 -0.283 0.000 0.930 177 K CB -0.632 31.765 32.500 -0.172 0.000 0.716 177 K HN 0.384 nan 8.250 nan 0.000 0.444 178 S N 0.243 115.877 115.700 -0.110 0.000 2.383 178 S HA -0.084 4.380 4.470 -0.009 0.000 0.229 178 S C 1.835 176.437 174.600 0.004 0.000 1.030 178 S CA 1.450 59.639 58.200 -0.020 0.000 1.002 178 S CB -0.279 62.925 63.200 0.006 0.000 0.829 178 S HN 0.285 nan 8.310 nan 0.000 0.467 179 I N 0.625 121.160 120.570 -0.058 0.000 2.277 179 I HA -0.095 4.069 4.170 -0.009 0.000 0.243 179 I C 2.166 178.227 176.117 -0.094 0.000 1.094 179 I CA 0.711 61.957 61.300 -0.090 0.000 1.393 179 I CB -0.452 37.558 38.000 0.016 0.000 1.078 179 I HN 0.127 nan 8.210 nan 0.000 0.417 180 V N 1.143 120.933 119.914 -0.206 0.000 2.287 180 V HA -0.318 3.796 4.120 -0.009 0.000 0.248 180 V C 2.054 178.172 176.094 0.040 0.000 1.053 180 V CA 2.109 64.285 62.300 -0.207 0.000 1.027 180 V CB -0.692 30.836 31.823 -0.493 0.000 0.646 180 V HN 0.409 nan 8.190 nan 0.000 0.447 181 D N -0.837 119.574 120.400 0.019 0.000 2.144 181 D HA -0.154 4.480 4.640 -0.009 0.000 0.200 181 D C 1.858 178.237 176.300 0.131 0.000 0.978 181 D CA 1.195 55.240 54.000 0.075 0.000 0.833 181 D CB -0.305 40.531 40.800 0.059 0.000 0.961 181 D HN 0.467 nan 8.370 nan 0.000 0.470 182 F N 1.123 121.077 119.950 0.007 0.000 2.113 182 F HA -0.166 4.353 4.527 -0.014 0.000 0.297 182 F C 2.191 178.028 175.800 0.062 0.000 1.103 182 F CA 0.941 58.962 58.000 0.035 0.000 1.248 182 F CB -0.093 38.913 39.000 0.010 0.000 0.999 182 F HN -0.226 nan 8.300 nan 0.000 0.475 183 V N 0.526 120.510 119.914 0.117 0.000 2.358 183 V HA -0.270 3.844 4.120 -0.009 0.000 0.246 183 V C 2.306 178.511 176.094 0.185 0.000 1.047 183 V CA 2.017 64.332 62.300 0.024 0.000 1.035 183 V CB -0.628 31.129 31.823 -0.110 0.000 0.658 183 V HN 0.250 nan 8.190 nan 0.000 0.452 184 K N -0.003 120.512 120.400 0.192 0.000 2.025 184 K HA -0.143 4.171 4.320 -0.009 0.000 0.207 184 K C 2.124 178.788 176.600 0.107 0.000 1.049 184 K CA 1.507 57.892 56.287 0.164 0.000 0.933 184 K CB -0.303 32.309 32.500 0.186 0.000 0.714 184 K HN 0.362 nan 8.250 nan 0.000 0.438 185 N N 0.714 119.451 118.700 0.062 0.000 2.061 185 N HA -0.210 4.524 4.740 -0.009 0.000 0.193 185 N C 1.696 177.208 175.510 0.002 0.000 1.030 185 N CA 1.474 54.528 53.050 0.007 0.000 0.856 185 N CB -0.576 37.884 38.487 -0.045 0.000 1.023 185 N HN 0.332 nan 8.380 nan 0.000 0.424 186 H N -0.517 118.490 119.070 -0.106 0.000 2.319 186 H HA -0.067 4.482 4.556 -0.012 0.000 0.297 186 H C 1.212 176.541 175.328 0.002 0.000 1.097 186 H CA 2.185 58.181 56.048 -0.085 0.000 1.285 186 H CB -0.523 29.217 29.762 -0.037 0.000 1.368 186 H HN 0.333 nan 8.280 nan 0.000 0.495 187 G N -0.072 108.890 108.800 0.271 0.000 2.187 187 G HA2 -0.361 3.593 3.960 -0.009 0.000 0.261 187 G HA3 -0.361 3.593 3.960 -0.009 0.000 0.261 187 G C 0.480 175.510 174.900 0.215 0.000 1.000 187 G CA 0.824 46.031 45.100 0.178 0.000 0.718 187 G HN 0.630 nan 8.290 nan 0.000 0.519 188 N N -1.052 117.941 118.700 0.488 0.000 2.471 188 N HA 0.306 5.041 4.740 -0.009 0.000 0.270 188 N C -0.498 175.167 175.510 0.259 0.000 1.490 188 N CA -0.546 52.698 53.050 0.323 0.000 0.850 188 N CB 0.152 38.726 38.487 0.144 0.000 1.411 188 N HN 0.139 nan 8.380 nan 0.000 0.488 189 F N 0.976 121.055 119.950 0.215 0.000 2.410 189 F HA 0.350 4.874 4.527 -0.004 0.000 0.348 189 F C 1.684 177.606 175.800 0.204 0.000 1.106 189 F CA -0.197 57.904 58.000 0.169 0.000 1.163 189 F CB 1.373 40.477 39.000 0.172 0.000 1.129 189 F HN -0.163 nan 8.300 nan 0.000 0.516 190 K N 2.399 123.033 120.400 0.390 0.000 2.354 190 K HA 0.401 4.715 4.320 -0.009 0.000 0.194 190 K C -0.082 176.803 176.600 0.475 0.000 1.045 190 K CA 0.230 56.732 56.287 0.358 0.000 1.026 190 K CB 0.726 33.408 32.500 0.303 0.000 0.866 190 K HN 0.524 nan 8.250 nan 0.000 0.530 191 A N 0.860 124.005 122.820 0.542 0.000 2.486 191 A HA 0.668 4.982 4.320 -0.009 0.000 0.300 191 A C -1.852 176.136 177.584 0.674 0.000 1.048 191 A CA -0.600 51.788 52.037 0.586 0.000 0.696 191 A CB 1.116 20.418 19.000 0.503 0.000 1.278 191 A HN 0.116 nan 8.150 nan 0.000 0.405 192 F N 3.270 123.495 119.950 0.458 0.000 2.659 192 F HA 0.631 5.153 4.527 -0.009 0.000 0.342 192 F C -1.806 174.280 175.800 0.477 0.000 1.168 192 F CA -0.798 57.488 58.000 0.477 0.000 1.003 192 F CB 1.236 40.405 39.000 0.281 0.000 1.267 192 F HN 0.359 nan 8.300 nan 0.000 0.463 193 L N 4.241 125.713 121.223 0.415 0.000 2.322 193 L HA 0.571 4.906 4.340 -0.009 0.000 0.281 193 L C -0.179 176.859 176.870 0.279 0.000 1.014 193 L CA -0.718 54.370 54.840 0.413 0.000 0.815 193 L CB 1.610 43.903 42.059 0.390 0.000 1.247 193 L HN 0.485 nan 8.230 nan 0.000 0.421 194 S N 3.736 119.659 115.700 0.373 0.000 2.482 194 S HA 0.757 5.221 4.470 -0.009 0.000 0.303 194 S C -0.605 174.259 174.600 0.441 0.000 1.091 194 S CA -0.459 57.960 58.200 0.365 0.000 1.057 194 S CB 1.471 64.911 63.200 0.399 0.000 1.031 194 S HN 0.269 nan 8.310 nan 0.000 0.485 195 I N 4.099 124.925 120.570 0.426 0.000 2.418 195 I HA 0.449 4.613 4.170 -0.009 0.000 0.287 195 I C 0.276 176.660 176.117 0.444 0.000 1.008 195 I CA -0.290 61.255 61.300 0.408 0.000 1.104 195 I CB 0.869 38.980 38.000 0.185 0.000 1.264 195 I HN 0.709 nan 8.210 nan 0.000 0.438 196 H N 3.172 122.381 119.070 0.232 0.000 3.043 196 H HA 0.757 5.307 4.556 -0.010 0.000 0.302 196 H C -0.402 175.092 175.328 0.277 0.000 1.506 196 H CA -0.864 55.330 56.048 0.242 0.000 1.282 196 H CB 2.589 32.494 29.762 0.238 0.000 1.914 196 H HN 0.583 nan 8.280 nan 0.000 0.625 197 S N -0.225 115.755 115.700 0.465 0.000 2.547 197 S HA 0.431 4.896 4.470 -0.009 0.000 0.270 197 S C -1.464 173.394 174.600 0.430 0.000 1.150 197 S CA -0.899 57.547 58.200 0.410 0.000 0.850 197 S CB 1.537 64.985 63.200 0.414 0.000 1.118 197 S HN 0.664 nan 8.310 nan 0.000 0.461 198 Y N -0.377 120.011 120.300 0.146 0.000 2.833 198 Y HA 0.873 5.417 4.550 -0.010 0.000 0.323 198 Y C 1.089 176.979 175.900 -0.016 0.000 1.220 198 Y CA -0.404 57.708 58.100 0.020 0.000 1.174 198 Y CB 0.272 38.655 38.460 -0.129 0.000 1.404 198 Y HN 1.775 nan 8.280 nan 0.000 0.607 199 S N -2.145 113.636 115.700 0.135 0.000 2.448 199 S HA -0.274 4.190 4.470 -0.009 0.000 0.261 199 S C -0.387 174.117 174.600 -0.161 0.000 1.385 199 S CA 0.439 58.624 58.200 -0.024 0.000 1.130 199 S CB -2.760 60.349 63.200 -0.151 0.000 1.414 199 S HN 1.063 nan 8.310 nan 0.000 0.685 200 Q N 0.620 120.253 119.800 -0.278 0.000 2.434 200 Q HA -0.127 4.207 4.340 -0.009 0.000 0.366 200 Q C -0.541 175.026 176.000 -0.722 0.000 1.398 200 Q CA 1.466 56.756 55.803 -0.855 0.000 1.074 200 Q CB -1.544 26.698 28.738 -0.825 0.000 1.236 200 Q HN 0.802 nan 8.270 nan 0.000 0.329 201 L N 1.199 122.247 121.223 -0.292 0.000 2.401 201 L HA 0.657 4.992 4.340 -0.009 0.000 0.266 201 L C -0.458 176.515 176.870 0.172 0.000 0.991 201 L CA -0.852 53.991 54.840 0.005 0.000 0.818 201 L CB 1.825 43.836 42.059 -0.082 0.000 1.321 201 L HN 0.306 nan 8.230 nan 0.000 0.413 202 L N 3.741 125.046 121.223 0.136 0.000 2.298 202 L HA 0.550 4.884 4.340 -0.009 0.000 0.284 202 L C -1.408 175.470 176.870 0.013 0.000 1.013 202 L CA -0.673 54.105 54.840 -0.103 0.000 0.824 202 L CB 1.310 43.232 42.059 -0.229 0.000 1.221 202 L HN 0.408 nan 8.230 nan 0.000 0.418 203 L N 5.383 126.618 121.223 0.019 0.000 2.333 203 L HA 0.603 4.937 4.340 -0.009 0.000 0.269 203 L C -0.609 176.319 176.870 0.097 0.000 1.010 203 L CA -0.560 54.252 54.840 -0.048 0.000 0.818 203 L CB 1.632 43.637 42.059 -0.091 0.000 1.306 203 L HN 0.437 nan 8.230 nan 0.000 0.430 204 Y N -0.463 119.800 120.300 -0.061 0.000 2.609 204 Y HA 0.847 5.391 4.550 -0.010 0.000 0.342 204 Y C -2.873 172.830 175.900 -0.329 0.000 1.058 204 Y CA -3.510 54.394 58.100 -0.327 0.000 1.055 204 Y CB 0.418 38.557 38.460 -0.535 0.000 1.292 204 Y HN 0.387 nan 8.280 nan 0.000 0.476 205 P HA 0.092 nan 4.420 nan 0.000 0.269 205 P C -1.246 175.784 177.300 -0.450 0.000 1.217 205 P CA 0.496 63.340 63.100 -0.427 0.000 0.783 205 P CB 0.371 31.558 31.700 -0.854 0.000 0.898 206 Y N -0.774 119.455 120.300 -0.119 0.000 2.596 206 Y HA 0.575 5.119 4.550 -0.009 0.000 0.326 206 Y C 1.762 177.626 175.900 -0.061 0.000 1.167 206 Y CA -0.046 58.004 58.100 -0.083 0.000 1.246 206 Y CB 0.643 39.006 38.460 -0.161 0.000 1.347 206 Y HN 0.411 nan 8.280 nan 0.000 0.515 207 G N -1.061 107.895 108.800 0.260 0.000 2.728 207 G HA2 -0.109 3.845 3.960 -0.009 0.000 0.203 207 G HA3 -0.109 3.845 3.960 -0.009 0.000 0.203 207 G C 0.763 175.774 174.900 0.187 0.000 1.073 207 G CA 0.185 45.392 45.100 0.178 0.000 0.778 207 G HN 0.706 nan 8.290 nan 0.000 0.553 208 Y N 0.709 121.060 120.300 0.085 0.000 2.466 208 Y HA 0.563 5.108 4.550 -0.010 0.000 0.272 208 Y C 0.265 176.137 175.900 -0.046 0.000 1.169 208 Y CA 0.067 58.173 58.100 0.010 0.000 1.285 208 Y CB 0.076 38.530 38.460 -0.009 0.000 1.078 208 Y HN -0.007 nan 8.280 nan 0.000 0.523 209 T N -0.418 113.835 114.554 -0.503 0.000 2.885 209 T HA 0.237 4.581 4.350 -0.009 0.000 0.322 209 T C 0.713 175.287 174.700 -0.210 0.000 1.387 209 T CA 0.058 61.867 62.100 -0.486 0.000 1.041 209 T CB 1.257 69.561 68.868 -0.940 0.000 1.287 209 T HN 0.250 nan 8.240 nan 0.000 0.491 210 T N 0.548 115.023 114.554 -0.132 0.000 3.023 210 T HA 0.086 4.430 4.350 -0.009 0.000 0.266 210 T C 1.018 175.701 174.700 -0.029 0.000 1.093 210 T CA 0.400 62.466 62.100 -0.057 0.000 1.129 210 T CB -0.237 68.606 68.868 -0.043 0.000 0.899 210 T HN 0.686 nan 8.240 nan 0.000 0.491 211 Q N 1.986 121.752 119.800 -0.056 0.000 2.304 211 Q HA 0.055 4.389 4.340 -0.009 0.000 0.301 211 Q C -0.946 175.112 176.000 0.097 0.000 1.063 211 Q CA 0.085 55.890 55.803 0.003 0.000 0.947 211 Q CB 0.277 28.997 28.738 -0.031 0.000 1.201 211 Q HN 0.329 nan 8.270 nan 0.000 0.389 212 S N 5.033 120.771 115.700 0.062 0.000 2.513 212 S HA 0.303 4.767 4.470 -0.009 0.000 0.276 212 S C 0.306 174.926 174.600 0.034 0.000 1.254 212 S CA -0.745 57.478 58.200 0.038 0.000 1.053 212 S CB 0.275 63.484 63.200 0.015 0.000 0.958 212 S HN 0.619 nan 8.310 nan 0.000 0.491 213 I N 0.969 121.491 120.570 -0.079 0.000 2.836 213 I HA 0.228 4.392 4.170 -0.009 0.000 0.285 213 I C -1.996 174.094 176.117 -0.043 0.000 1.174 213 I CA -1.654 59.577 61.300 -0.115 0.000 1.405 213 I CB 0.044 37.704 38.000 -0.566 0.000 1.385 213 I HN 0.336 nan 8.210 nan 0.000 0.594 214 P HA -0.110 nan 4.420 nan 0.000 0.217 214 P C 0.452 177.746 177.300 -0.010 0.000 1.150 214 P CA 1.252 64.369 63.100 0.028 0.000 0.832 214 P CB 0.025 31.758 31.700 0.055 0.000 0.787 215 D N -0.658 119.736 120.400 -0.010 0.000 2.344 215 D HA -0.050 4.584 4.640 -0.009 0.000 0.242 215 D C 1.667 177.850 176.300 -0.196 0.000 1.159 215 D CA 0.184 54.140 54.000 -0.073 0.000 0.859 215 D CB -0.059 40.722 40.800 -0.032 0.000 0.925 215 D HN 0.177 nan 8.370 nan 0.000 0.510 216 K N 0.946 121.228 120.400 -0.197 0.000 2.032 216 K HA -0.133 4.182 4.320 -0.009 0.000 0.209 216 K C 1.457 177.926 176.600 -0.219 0.000 1.048 216 K CA 1.160 57.292 56.287 -0.258 0.000 0.927 216 K CB -0.188 32.236 32.500 -0.127 0.000 0.712 216 K HN -0.007 nan 8.250 nan 0.000 0.441 217 T N 1.189 115.679 114.554 -0.107 0.000 2.759 217 T HA -0.171 4.173 4.350 -0.009 0.000 0.269 217 T C 1.790 176.450 174.700 -0.066 0.000 1.042 217 T CA 1.816 63.881 62.100 -0.058 0.000 1.140 217 T CB -0.113 68.743 68.868 -0.019 0.000 0.864 217 T HN 0.483 nan 8.240 nan 0.000 0.455 218 E N 0.191 120.345 120.200 -0.077 0.000 2.033 218 E HA -0.069 4.276 4.350 -0.009 0.000 0.189 218 E C 2.046 178.579 176.600 -0.112 0.000 0.979 218 E CA 0.599 56.973 56.400 -0.043 0.000 0.802 218 E CB -0.106 29.605 29.700 0.017 0.000 0.763 218 E HN 0.190 nan 8.360 nan 0.000 0.449 219 L N 2.168 123.254 121.223 -0.229 0.000 2.131 219 L HA -0.176 4.159 4.340 -0.009 0.000 0.210 219 L C 2.203 178.875 176.870 -0.331 0.000 1.092 219 L CA 1.502 56.165 54.840 -0.296 0.000 0.759 219 L CB -0.898 40.741 42.059 -0.699 0.000 0.903 219 L HN 0.311 nan 8.230 nan 0.000 0.435 220 N N -0.722 117.723 118.700 -0.424 0.000 2.188 220 N HA -0.241 4.493 4.740 -0.009 0.000 0.184 220 N C 1.894 177.407 175.510 0.005 0.000 1.018 220 N CA 1.118 54.108 53.050 -0.100 0.000 0.858 220 N CB 0.220 38.724 38.487 0.028 0.000 0.989 220 N HN 0.345 nan 8.380 nan 0.000 0.426 221 Q N 0.732 120.504 119.800 -0.047 0.000 2.123 221 Q HA 0.017 4.351 4.340 -0.009 0.000 0.199 221 Q C 2.001 177.934 176.000 -0.112 0.000 0.966 221 Q CA 1.015 56.787 55.803 -0.051 0.000 0.845 221 Q CB -0.152 28.582 28.738 -0.006 0.000 0.907 221 Q HN 0.163 nan 8.270 nan 0.000 0.439 222 V N 0.696 120.532 119.914 -0.130 0.000 2.343 222 V HA -0.257 3.857 4.120 -0.009 0.000 0.247 222 V C 2.256 178.209 176.094 -0.235 0.000 1.051 222 V CA 1.770 63.951 62.300 -0.198 0.000 1.036 222 V CB -1.238 30.488 31.823 -0.162 0.000 0.654 222 V HN 0.504 nan 8.190 nan 0.000 0.451 223 A N -0.202 122.530 122.820 -0.146 0.000 1.873 223 A HA -0.254 4.061 4.320 -0.009 0.000 0.215 223 A C 2.345 179.566 177.584 -0.606 0.000 1.186 223 A CA 2.122 53.996 52.037 -0.270 0.000 0.616 223 A CB -0.531 18.577 19.000 0.180 0.000 0.823 223 A HN 0.505 nan 8.150 nan 0.000 0.442 224 K N -0.107 119.812 120.400 -0.801 0.000 2.044 224 K HA -0.174 4.140 4.320 -0.009 0.000 0.210 224 K C 2.178 178.541 176.600 -0.396 0.000 1.049 224 K CA 1.936 57.713 56.287 -0.850 0.000 0.927 224 K CB -0.239 32.007 32.500 -0.425 0.000 0.713 224 K HN 0.438 nan 8.250 nan 0.000 0.443 225 S N 0.283 115.826 115.700 -0.261 0.000 2.383 225 S HA -0.072 4.392 4.470 -0.009 0.000 0.227 225 S C 1.969 176.463 174.600 -0.178 0.000 1.026 225 S CA 0.968 59.068 58.200 -0.166 0.000 0.981 225 S CB -0.134 63.002 63.200 -0.106 0.000 0.818 225 S HN 0.524 nan 8.310 nan 0.000 0.472 226 A N 1.126 123.807 122.820 -0.232 0.000 1.933 226 A HA -0.028 4.286 4.320 -0.009 0.000 0.218 226 A C 2.287 179.761 177.584 -0.184 0.000 1.175 226 A CA 1.336 53.249 52.037 -0.206 0.000 0.628 226 A CB -0.770 18.071 19.000 -0.264 0.000 0.814 226 A HN 0.349 nan 8.150 nan 0.000 0.444 227 V N -0.304 119.475 119.914 -0.225 0.000 2.427 227 V HA -0.191 3.923 4.120 -0.009 0.000 0.248 227 V C 3.009 179.052 176.094 -0.085 0.000 1.051 227 V CA 1.753 63.960 62.300 -0.155 0.000 1.048 227 V CB -1.071 30.703 31.823 -0.081 0.000 0.666 227 V HN 0.606 nan 8.190 nan 0.000 0.456 228 A N 0.026 122.790 122.820 -0.092 0.000 1.898 228 A HA -0.067 4.248 4.320 -0.009 0.000 0.216 228 A C 2.429 179.978 177.584 -0.057 0.000 1.181 228 A CA 1.947 53.953 52.037 -0.051 0.000 0.620 228 A CB -0.745 18.223 19.000 -0.053 0.000 0.819 228 A HN 0.534 nan 8.150 nan 0.000 0.442 229 A N -0.134 122.636 122.820 -0.084 0.000 1.841 229 A HA -0.128 4.186 4.320 -0.009 0.000 0.216 229 A C 2.222 179.757 177.584 -0.082 0.000 1.199 229 A CA 1.609 53.594 52.037 -0.087 0.000 0.621 229 A CB -0.925 18.008 19.000 -0.112 0.000 0.835 229 A HN 0.622 nan 8.150 nan 0.000 0.445 230 L N -0.372 120.796 121.223 -0.093 0.000 2.021 230 L HA -0.280 4.054 4.340 -0.009 0.000 0.215 230 L C 2.593 179.439 176.870 -0.040 0.000 1.074 230 L CA 2.519 57.308 54.840 -0.084 0.000 0.760 230 L CB -0.271 41.691 42.059 -0.161 0.000 0.889 230 L HN 0.538 nan 8.230 nan 0.000 0.433 231 K N -0.531 119.861 120.400 -0.014 0.000 2.280 231 K HA -0.182 4.132 4.320 -0.009 0.000 0.202 231 K C 2.100 178.699 176.600 -0.001 0.000 1.047 231 K CA 1.330 57.637 56.287 0.035 0.000 0.942 231 K CB -0.082 32.452 32.500 0.057 0.000 0.739 231 K HN 0.586 nan 8.250 nan 0.000 0.457 232 S N 0.334 116.009 115.700 -0.041 0.000 2.442 232 S HA -0.127 4.337 4.470 -0.009 0.000 0.236 232 S C 1.852 176.379 174.600 -0.123 0.000 1.007 232 S CA 0.817 58.980 58.200 -0.062 0.000 0.965 232 S CB -0.305 62.858 63.200 -0.061 0.000 0.773 232 S HN 0.321 nan 8.310 nan 0.000 0.504 233 L N -1.486 119.598 121.223 -0.232 0.000 2.102 233 L HA 0.127 4.461 4.340 -0.009 0.000 0.202 233 L C 1.649 178.157 176.870 -0.603 0.000 1.076 233 L CA 1.130 55.650 54.840 -0.533 0.000 0.761 233 L CB -0.178 41.349 42.059 -0.887 0.000 0.921 233 L HN 0.345 nan 8.230 nan 0.000 0.444 234 Y N -1.566 118.757 120.300 0.038 0.000 2.540 234 Y HA 0.364 4.908 4.550 -0.010 0.000 0.257 234 Y C 1.416 177.344 175.900 0.047 0.000 1.090 234 Y CA -0.110 58.014 58.100 0.039 0.000 1.242 234 Y CB 0.459 38.942 38.460 0.039 0.000 1.325 234 Y HN 0.128 nan 8.280 nan 0.000 0.544 235 G N 0.727 109.615 108.800 0.145 0.000 2.132 235 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.234 235 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.234 235 G C 0.045 175.033 174.900 0.146 0.000 0.989 235 G CA 0.241 45.413 45.100 0.121 0.000 0.676 235 G HN 0.205 nan 8.290 nan 0.000 0.522 236 T N 1.812 116.481 114.554 0.192 0.000 2.784 236 T HA 0.455 4.800 4.350 -0.009 0.000 0.291 236 T C 0.622 175.481 174.700 0.266 0.000 0.942 236 T CA 0.702 62.939 62.100 0.228 0.000 1.161 236 T CB 1.214 70.262 68.868 0.299 0.000 0.885 236 T HN 0.299 nan 8.240 nan 0.000 0.534 237 S N 2.974 118.801 115.700 0.212 0.000 2.475 237 S HA 0.459 4.924 4.470 -0.009 0.000 0.281 237 S C -0.759 173.986 174.600 0.243 0.000 1.198 237 S CA -0.616 57.715 58.200 0.217 0.000 1.063 237 S CB 0.230 63.504 63.200 0.123 0.000 0.972 237 S HN 0.522 nan 8.310 nan 0.000 0.486 238 Y N 1.741 122.093 120.300 0.088 0.000 2.487 238 Y HA 0.516 5.061 4.550 -0.009 0.000 0.337 238 Y C 0.436 176.392 175.900 0.094 0.000 1.076 238 Y CA -0.925 57.227 58.100 0.087 0.000 1.115 238 Y CB 1.097 39.614 38.460 0.094 0.000 1.235 238 Y HN 0.328 nan 8.280 nan 0.000 0.468 239 K N 2.258 122.757 120.400 0.165 0.000 2.156 239 K HA 0.411 4.726 4.320 -0.009 0.000 0.254 239 K C -1.343 175.330 176.600 0.122 0.000 0.950 239 K CA -0.691 55.640 56.287 0.074 0.000 0.849 239 K CB 1.737 34.203 32.500 -0.056 0.000 1.100 239 K HN 0.689 nan 8.250 nan 0.000 0.434 240 Y N -2.398 117.903 120.300 0.002 0.000 2.576 240 Y HA 0.816 5.361 4.550 -0.009 0.000 0.346 240 Y C 0.039 175.882 175.900 -0.096 0.000 1.018 240 Y CA -1.103 56.981 58.100 -0.027 0.000 1.050 240 Y CB 1.942 40.428 38.460 0.043 0.000 1.280 240 Y HN 0.721 nan 8.280 nan 0.000 0.474 241 G N 0.324 108.974 108.800 -0.250 0.000 2.343 241 G HA2 0.404 4.358 3.960 -0.009 0.000 0.289 241 G HA3 0.404 4.358 3.960 -0.009 0.000 0.289 241 G C -1.322 172.940 174.900 -1.064 0.000 1.295 241 G CA -0.595 44.162 45.100 -0.572 0.000 0.869 241 G HN 1.279 nan 8.290 nan 0.000 0.522 242 S N -0.764 114.409 115.700 -0.877 0.000 2.584 242 S HA 0.422 4.887 4.470 -0.009 0.000 0.270 242 S C 1.682 176.056 174.600 -0.376 0.000 1.346 242 S CA 0.110 57.922 58.200 -0.647 0.000 1.018 242 S CB 0.914 63.952 63.200 -0.270 0.000 0.899 242 S HN 0.675 nan 8.310 nan 0.000 0.542 243 I N 1.335 121.752 120.570 -0.255 0.000 2.091 243 I HA -0.203 3.961 4.170 -0.009 0.000 0.239 243 I C 2.436 178.474 176.117 -0.132 0.000 1.061 243 I CA 1.765 62.967 61.300 -0.163 0.000 1.317 243 I CB -0.373 37.598 38.000 -0.049 0.000 1.031 243 I HN 0.738 nan 8.210 nan 0.000 0.401 244 I N 0.150 120.682 120.570 -0.064 0.000 2.226 244 I HA -0.313 3.852 4.170 -0.009 0.000 0.245 244 I C 2.377 178.456 176.117 -0.064 0.000 1.100 244 I CA 1.646 62.931 61.300 -0.025 0.000 1.374 244 I CB -0.049 37.953 38.000 0.003 0.000 1.057 244 I HN 0.238 nan 8.210 nan 0.000 0.413 245 T N -0.469 114.022 114.554 -0.105 0.000 2.951 245 T HA -0.079 4.265 4.350 -0.009 0.000 0.268 245 T C 1.428 176.046 174.700 -0.137 0.000 1.073 245 T CA 1.788 63.822 62.100 -0.109 0.000 1.134 245 T CB -0.196 68.601 68.868 -0.117 0.000 0.884 245 T HN 0.594 nan 8.240 nan 0.000 0.479 246 T N -1.823 112.621 114.554 -0.183 0.000 3.043 246 T HA 0.439 4.784 4.350 -0.009 0.000 0.272 246 T C 1.335 175.889 174.700 -0.243 0.000 0.990 246 T CA -0.296 61.684 62.100 -0.200 0.000 0.897 246 T CB -0.002 68.735 68.868 -0.219 0.000 1.111 246 T HN 0.355 nan 8.240 nan 0.000 0.529 247 I N -0.976 119.403 120.570 -0.319 0.000 3.738 247 I HA 0.459 4.623 4.170 -0.009 0.000 0.250 247 I C -0.315 175.499 176.117 -0.505 0.000 1.117 247 I CA -0.882 60.060 61.300 -0.596 0.000 1.624 247 I CB 0.641 38.010 38.000 -1.051 0.000 1.637 247 I HN 0.215 nan 8.210 nan 0.000 0.431 248 Y N -0.265 120.012 120.300 -0.038 0.000 2.932 248 Y HA 0.353 4.897 4.550 -0.010 0.000 0.384 248 Y C -0.956 174.939 175.900 -0.009 0.000 1.193 248 Y CA -1.979 56.107 58.100 -0.024 0.000 1.161 248 Y CB 0.001 38.451 38.460 -0.017 0.000 1.500 248 Y HN 0.093 nan 8.280 nan 0.000 0.463 249 Q N 1.513 121.469 119.800 0.260 0.000 2.293 249 Q HA 0.677 5.012 4.340 -0.009 0.000 0.263 249 Q C -1.010 175.098 176.000 0.179 0.000 1.002 249 Q CA 0.063 55.963 55.803 0.163 0.000 0.910 249 Q CB 0.551 29.338 28.738 0.082 0.000 1.185 249 Q HN 0.920 nan 8.270 nan 0.000 0.401 250 A N 3.400 126.346 122.820 0.209 0.000 2.375 250 A HA 0.553 4.867 4.320 -0.009 0.000 0.295 250 A C -0.764 176.928 177.584 0.180 0.000 1.066 250 A CA -0.645 51.499 52.037 0.179 0.000 0.722 250 A CB 1.477 20.653 19.000 0.294 0.000 1.206 250 A HN 0.779 nan 8.150 nan 0.000 0.435 251 S N 1.222 116.996 115.700 0.123 0.000 2.651 251 S HA 0.715 5.179 4.470 -0.009 0.000 0.291 251 S C 0.858 175.513 174.600 0.092 0.000 1.141 251 S CA 0.147 58.415 58.200 0.113 0.000 1.027 251 S CB 1.369 64.581 63.200 0.020 0.000 1.043 251 S HN 2.592 nan 8.310 nan 0.000 0.530 252 G N 0.439 109.295 108.800 0.093 0.000 2.176 252 G HA2 -0.035 3.920 3.960 -0.009 0.000 0.252 252 G HA3 -0.035 3.920 3.960 -0.009 0.000 0.252 252 G C 0.430 175.528 174.900 0.329 0.000 1.024 252 G CA -0.154 45.076 45.100 0.217 0.000 0.755 252 G HN 1.330 nan 8.290 nan 0.000 0.507 253 G N -0.550 108.378 108.800 0.214 0.000 2.476 253 G HA2 0.631 4.585 3.960 -0.009 0.000 0.286 253 G HA3 0.631 4.585 3.960 -0.009 0.000 0.286 253 G C 1.207 175.987 174.900 -0.200 0.000 1.177 253 G CA 0.765 45.916 45.100 0.086 0.000 0.870 253 G HN 1.233 nan 8.290 nan 0.000 0.528 254 S N 1.031 116.323 115.700 -0.680 0.000 2.368 254 S HA -0.140 4.324 4.470 -0.009 0.000 0.224 254 S C 2.144 176.500 174.600 -0.407 0.000 1.029 254 S CA 1.025 58.511 58.200 -1.190 0.000 0.988 254 S CB -0.258 62.196 63.200 -1.244 0.000 0.838 254 S HN 0.299 nan 8.310 nan 0.000 0.462 255 I N 2.998 123.502 120.570 -0.110 0.000 2.493 255 I HA -0.066 4.098 4.170 -0.009 0.000 0.254 255 I C 1.807 177.942 176.117 0.030 0.000 1.160 255 I CA 1.003 62.307 61.300 0.007 0.000 1.445 255 I CB -0.506 37.550 38.000 0.094 0.000 1.086 255 I HN 0.205 nan 8.210 nan 0.000 0.433 256 D N -1.107 119.368 120.400 0.126 0.000 2.137 256 D HA -0.210 4.425 4.640 -0.009 0.000 0.202 256 D C 1.832 178.295 176.300 0.271 0.000 0.970 256 D CA 0.792 54.990 54.000 0.330 0.000 0.837 256 D CB -0.385 40.727 40.800 0.520 0.000 0.981 256 D HN 0.449 nan 8.370 nan 0.000 0.475 257 W N 2.360 123.662 121.300 0.004 0.000 2.355 257 W HA -0.239 4.415 4.660 -0.011 0.000 0.309 257 W C 2.565 179.010 176.519 -0.123 0.000 1.206 257 W CA 2.806 60.141 57.345 -0.018 0.000 1.284 257 W CB -0.450 29.045 29.460 0.058 0.000 1.145 257 W HN 0.000 nan 8.180 nan 0.000 0.502 258 S N -0.647 114.759 115.700 -0.490 0.000 2.359 258 S HA -0.360 4.104 4.470 -0.009 0.000 0.224 258 S C 1.935 176.220 174.600 -0.525 0.000 1.035 258 S CA 1.434 59.088 58.200 -0.911 0.000 1.018 258 S CB -1.692 60.849 63.200 -1.098 0.000 0.876 258 S HN 0.482 nan 8.310 nan 0.000 0.448 259 Y N 3.179 123.275 120.300 -0.339 0.000 2.256 259 Y HA -0.040 4.505 4.550 -0.010 0.000 0.288 259 Y C 1.930 177.708 175.900 -0.203 0.000 1.155 259 Y CA 1.705 59.663 58.100 -0.236 0.000 1.203 259 Y CB -0.559 37.778 38.460 -0.204 0.000 0.980 259 Y HN 0.250 nan 8.280 nan 0.000 0.530 260 N N -0.248 118.361 118.700 -0.152 0.000 2.515 260 N HA -0.097 4.637 4.740 -0.009 0.000 0.185 260 N C 1.293 176.590 175.510 -0.356 0.000 1.109 260 N CA 0.599 53.547 53.050 -0.169 0.000 0.903 260 N CB -0.101 38.386 38.487 0.000 0.000 0.969 260 N HN 0.439 nan 8.380 nan 0.000 0.450 261 Q N -0.717 118.744 119.800 -0.566 0.000 2.389 261 Q HA 0.169 4.503 4.340 -0.009 0.000 0.204 261 Q C 1.054 176.838 176.000 -0.361 0.000 0.944 261 Q CA 0.539 56.020 55.803 -0.536 0.000 0.908 261 Q CB 0.222 28.495 28.738 -0.775 0.000 1.002 261 Q HN 0.422 nan 8.270 nan 0.000 0.493 262 G N 0.603 109.159 108.800 -0.407 0.000 2.168 262 G HA2 -0.205 3.749 3.960 -0.009 0.000 0.197 262 G HA3 -0.205 3.749 3.960 -0.009 0.000 0.197 262 G C 0.107 174.817 174.900 -0.316 0.000 0.997 262 G CA -0.223 44.657 45.100 -0.367 0.000 0.658 262 G HN 0.289 nan 8.290 nan 0.000 0.513 263 I N 1.886 122.282 120.570 -0.290 0.000 2.311 263 I HA 0.162 4.326 4.170 -0.009 0.000 0.297 263 I C 1.685 177.734 176.117 -0.112 0.000 1.131 263 I CA 0.009 61.244 61.300 -0.110 0.000 1.289 263 I CB 1.036 39.018 38.000 -0.030 0.000 1.446 263 I HN 0.202 nan 8.210 nan 0.000 0.524 264 K N 5.456 125.756 120.400 -0.166 0.000 2.001 264 K HA -0.186 4.129 4.320 -0.009 0.000 0.214 264 K C 0.139 176.616 176.600 -0.204 0.000 1.050 264 K CA 1.671 57.805 56.287 -0.255 0.000 0.934 264 K CB -0.010 32.187 32.500 -0.505 0.000 0.718 264 K HN 0.423 nan 8.250 nan 0.000 0.443 265 Y N 1.491 121.903 120.300 0.186 0.000 2.568 265 Y HA 0.154 4.698 4.550 -0.010 0.000 0.338 265 Y C -0.446 175.620 175.900 0.276 0.000 1.245 265 Y CA -0.273 57.972 58.100 0.243 0.000 1.667 265 Y CB 0.398 39.075 38.460 0.362 0.000 1.568 265 Y HN -0.099 nan 8.280 nan 0.000 0.471 266 S N 3.875 119.623 115.700 0.080 0.000 2.474 266 S HA 0.691 5.155 4.470 -0.009 0.000 0.321 266 S C -0.885 173.648 174.600 -0.111 0.000 1.080 266 S CA -0.536 57.747 58.200 0.138 0.000 1.106 266 S CB 0.275 63.530 63.200 0.092 0.000 0.984 266 S HN 0.348 nan 8.310 nan 0.000 0.464 267 F N 0.575 120.699 119.950 0.290 0.000 2.645 267 F HA 0.527 5.048 4.527 -0.010 0.000 0.310 267 F C 0.251 176.194 175.800 0.239 0.000 1.102 267 F CA -0.671 57.460 58.000 0.219 0.000 0.952 267 F CB 2.315 41.435 39.000 0.200 0.000 1.326 267 F HN 0.216 nan 8.300 nan 0.000 0.456 268 T N 1.916 116.686 114.554 0.359 0.000 2.881 268 T HA 0.540 4.884 4.350 -0.009 0.000 0.290 268 T C -1.347 173.494 174.700 0.235 0.000 1.000 268 T CA -0.492 61.771 62.100 0.270 0.000 0.978 268 T CB 0.830 69.725 68.868 0.046 0.000 0.997 268 T HN 0.193 nan 8.240 nan 0.000 0.443 269 F N 2.332 122.413 119.950 0.219 0.000 2.421 269 F HA 0.421 4.943 4.527 -0.009 0.000 0.337 269 F C 0.835 176.786 175.800 0.252 0.000 1.105 269 F CA -0.802 57.353 58.000 0.258 0.000 1.049 269 F CB 1.330 40.481 39.000 0.252 0.000 1.139 269 F HN 0.323 nan 8.300 nan 0.000 0.479 270 E N 4.596 125.030 120.200 0.389 0.000 2.102 270 E HA 0.263 4.607 4.350 -0.009 0.000 0.263 270 E C -0.425 176.347 176.600 0.287 0.000 0.894 270 E CA -0.575 55.989 56.400 0.273 0.000 0.746 270 E CB 1.753 31.510 29.700 0.095 0.000 1.129 270 E HN 0.356 nan 8.360 nan 0.000 0.416 271 L N 1.603 123.030 121.223 0.339 0.000 2.440 271 L HA 0.158 4.493 4.340 -0.009 0.000 0.184 271 L C 1.335 178.320 176.870 0.191 0.000 1.111 271 L CA 0.203 55.238 54.840 0.326 0.000 0.910 271 L CB -0.089 42.142 42.059 0.287 0.000 1.455 271 L HN 0.313 nan 8.230 nan 0.000 0.523 272 R N 0.350 120.964 120.500 0.189 0.000 2.694 272 R HA 0.135 4.469 4.340 -0.009 0.000 0.268 272 R C -0.670 175.711 176.300 0.136 0.000 1.061 272 R CA -0.268 55.909 56.100 0.128 0.000 1.133 272 R CB 0.224 30.602 30.300 0.130 0.000 1.020 272 R HN 0.689 nan 8.270 nan 0.000 0.475 273 D N -0.689 119.754 120.400 0.072 0.000 2.568 273 D HA 0.047 4.681 4.640 -0.009 0.000 0.219 273 D C 0.564 176.901 176.300 0.061 0.000 1.239 273 D CA -0.376 53.649 54.000 0.041 0.000 1.096 273 D CB -0.232 40.586 40.800 0.030 0.000 1.198 273 D HN 0.461 nan 8.370 nan 0.000 0.620 274 T N -4.987 109.576 114.554 0.016 0.000 3.215 274 T HA 0.564 4.908 4.350 -0.009 0.000 0.271 274 T C 1.060 175.790 174.700 0.050 0.000 1.012 274 T CA 0.238 62.385 62.100 0.079 0.000 0.899 274 T CB -0.235 68.640 68.868 0.011 0.000 1.089 274 T HN 0.909 nan 8.240 nan 0.000 0.552 275 G N 1.528 110.220 108.800 -0.179 0.000 2.551 275 G HA2 -0.187 3.767 3.960 -0.009 0.000 0.186 275 G HA3 -0.187 3.767 3.960 -0.009 0.000 0.186 275 G C 0.964 175.651 174.900 -0.355 0.000 1.002 275 G CA 0.109 45.035 45.100 -0.289 0.000 0.723 275 G HN 0.400 nan 8.290 nan 0.000 0.481 276 R N -0.570 119.715 120.500 -0.359 0.000 2.073 276 R HA 0.009 4.344 4.340 -0.009 0.000 0.234 276 R C 1.893 177.797 176.300 -0.658 0.000 1.134 276 R CA 2.115 57.907 56.100 -0.514 0.000 0.952 276 R CB -0.170 29.737 30.300 -0.655 0.000 0.850 276 R HN 0.489 nan 8.270 nan 0.000 0.433 277 Y N -1.532 118.608 120.300 -0.267 0.000 2.559 277 Y HA 0.265 4.810 4.550 -0.009 0.000 0.279 277 Y C 1.714 177.347 175.900 -0.445 0.000 1.117 277 Y CA 0.493 58.436 58.100 -0.263 0.000 1.263 277 Y CB -0.081 38.277 38.460 -0.170 0.000 1.230 277 Y HN 0.375 nan 8.280 nan 0.000 0.528 278 G N 0.984 109.391 108.800 -0.655 0.000 2.601 278 G HA2 -0.391 3.563 3.960 -0.009 0.000 0.306 278 G HA3 -0.391 3.563 3.960 -0.009 0.000 0.306 278 G C 0.880 175.288 174.900 -0.820 0.000 1.172 278 G CA 0.881 45.089 45.100 -1.487 0.000 0.966 278 G HN 0.208 nan 8.290 nan 0.000 0.542 279 F N 0.250 120.120 119.950 -0.134 0.000 2.512 279 F HA 0.376 4.897 4.527 -0.010 0.000 0.296 279 F C 1.902 177.631 175.800 -0.118 0.000 1.110 279 F CA 0.546 58.528 58.000 -0.029 0.000 1.446 279 F CB -0.127 38.853 39.000 -0.033 0.000 1.092 279 F HN 0.102 nan 8.300 nan 0.000 0.554 280 L N 1.181 122.402 121.223 -0.003 0.000 2.934 280 L HA 0.176 4.510 4.340 -0.009 0.000 0.233 280 L C 0.198 177.052 176.870 -0.026 0.000 1.358 280 L CA -0.201 54.603 54.840 -0.061 0.000 1.233 280 L CB -1.107 40.918 42.059 -0.056 0.000 1.594 280 L HN 0.026 nan 8.230 nan 0.000 0.439 281 L N 1.826 123.065 121.223 0.026 0.000 2.490 281 L HA 0.101 4.435 4.340 -0.009 0.000 0.274 281 L C -1.654 175.207 176.870 -0.015 0.000 1.201 281 L CA -1.272 53.559 54.840 -0.016 0.000 0.869 281 L CB 0.777 42.910 42.059 0.124 0.000 1.123 281 L HN 0.171 nan 8.230 nan 0.000 0.484 282 P HA -0.006 nan 4.420 nan 0.000 0.269 282 P C 0.020 177.295 177.300 -0.042 0.000 1.209 282 P CA -0.017 62.971 63.100 -0.187 0.000 0.776 282 P CB 0.804 32.293 31.700 -0.352 0.000 0.876 283 A N 2.600 125.403 122.820 -0.029 0.000 2.024 283 A HA -0.181 4.133 4.320 -0.009 0.000 0.220 283 A C 2.037 179.505 177.584 -0.193 0.000 1.164 283 A CA 2.107 54.009 52.037 -0.224 0.000 0.643 283 A CB -1.561 17.321 19.000 -0.198 0.000 0.806 283 A HN 0.608 nan 8.150 nan 0.000 0.451 284 S N -0.761 114.859 115.700 -0.133 0.000 2.507 284 S HA -0.144 4.320 4.470 -0.009 0.000 0.235 284 S C 1.543 176.067 174.600 -0.127 0.000 0.988 284 S CA 1.153 59.281 58.200 -0.119 0.000 0.944 284 S CB -0.336 62.803 63.200 -0.102 0.000 0.762 284 S HN 0.703 nan 8.310 nan 0.000 0.526 285 Q N 0.034 119.759 119.800 -0.125 0.000 2.360 285 Q HA 0.303 4.637 4.340 -0.009 0.000 0.202 285 Q C 1.557 177.499 176.000 -0.097 0.000 0.915 285 Q CA 0.066 55.807 55.803 -0.103 0.000 0.943 285 Q CB -0.138 28.560 28.738 -0.068 0.000 1.064 285 Q HN 0.633 nan 8.270 nan 0.000 0.511 286 I N 0.538 121.029 120.570 -0.131 0.000 2.072 286 I HA -0.311 3.853 4.170 -0.009 0.000 0.235 286 I C 2.146 178.148 176.117 -0.191 0.000 1.058 286 I CA 1.387 62.602 61.300 -0.143 0.000 1.320 286 I CB -0.264 37.613 38.000 -0.205 0.000 1.047 286 I HN 0.170 nan 8.210 nan 0.000 0.397 287 I N 0.541 121.004 120.570 -0.180 0.000 2.208 287 I HA -0.204 3.960 4.170 -0.009 0.000 0.245 287 I C -0.482 175.461 176.117 -0.290 0.000 1.097 287 I CA 1.607 62.741 61.300 -0.276 0.000 1.363 287 I CB -1.622 36.335 38.000 -0.072 0.000 1.051 287 I HN 0.177 nan 8.210 nan 0.000 0.413 288 P HA -0.117 nan 4.420 nan 0.000 0.216 288 P C 1.688 178.990 177.300 0.002 0.000 1.153 288 P CA 1.556 64.606 63.100 -0.083 0.000 0.848 288 P CB -0.062 31.470 31.700 -0.279 0.000 0.787 289 T N -0.560 113.952 114.554 -0.070 0.000 2.708 289 T HA -0.137 4.208 4.350 -0.009 0.000 0.266 289 T C 1.893 176.516 174.700 -0.128 0.000 1.037 289 T CA 1.672 63.760 62.100 -0.021 0.000 1.146 289 T CB -1.011 67.856 68.868 -0.002 0.000 0.865 289 T HN 0.022 nan 8.240 nan 0.000 0.435 290 A N 1.477 124.088 122.820 -0.349 0.000 1.883 290 A HA -0.214 4.100 4.320 -0.009 0.000 0.217 290 A C 2.291 179.479 177.584 -0.661 0.000 1.186 290 A CA 1.778 53.439 52.037 -0.626 0.000 0.624 290 A CB -0.776 17.528 19.000 -1.159 0.000 0.822 290 A HN 0.562 nan 8.150 nan 0.000 0.444 291 Q N -0.416 118.977 119.800 -0.679 0.000 2.061 291 Q HA -0.255 4.079 4.340 -0.009 0.000 0.204 291 Q C 2.151 178.158 176.000 0.012 0.000 0.984 291 Q CA 1.910 57.529 55.803 -0.307 0.000 0.846 291 Q CB -0.298 28.407 28.738 -0.056 0.000 0.902 291 Q HN 0.973 nan 8.270 nan 0.000 0.421 292 E N -0.242 119.975 120.200 0.030 0.000 2.107 292 E HA -0.154 4.190 4.350 -0.009 0.000 0.191 292 E C 1.927 178.547 176.600 0.033 0.000 0.982 292 E CA 1.555 57.979 56.400 0.041 0.000 0.809 292 E CB -0.400 29.353 29.700 0.089 0.000 0.756 292 E HN 0.089 nan 8.360 nan 0.000 0.459 293 T N 0.183 114.761 114.554 0.040 0.000 2.962 293 T HA -0.167 4.177 4.350 -0.009 0.000 0.270 293 T C 1.192 175.928 174.700 0.060 0.000 1.088 293 T CA 1.069 63.133 62.100 -0.059 0.000 1.127 293 T CB -0.599 68.176 68.868 -0.155 0.000 0.883 293 T HN 0.527 nan 8.240 nan 0.000 0.493 294 W N 0.948 122.286 121.300 0.064 0.000 2.338 294 W HA -0.179 4.473 4.660 -0.014 0.000 0.304 294 W C 1.289 177.747 176.519 -0.101 0.000 1.212 294 W CA 0.609 57.930 57.345 -0.040 0.000 1.264 294 W CB -0.404 29.098 29.460 0.070 0.000 1.142 294 W HN 0.272 nan 8.180 nan 0.000 0.512 295 L N 1.454 122.576 121.223 -0.170 0.000 2.046 295 L HA -0.070 4.264 4.340 -0.009 0.000 0.208 295 L C 2.966 179.674 176.870 -0.270 0.000 1.077 295 L CA 2.412 57.087 54.840 -0.275 0.000 0.747 295 L CB -1.701 40.292 42.059 -0.109 0.000 0.896 295 L HN 0.086 nan 8.230 nan 0.000 0.432 296 G N -1.471 107.226 108.800 -0.171 0.000 2.421 296 G HA2 -0.113 3.841 3.960 -0.009 0.000 0.217 296 G HA3 -0.113 3.841 3.960 -0.009 0.000 0.217 296 G C 1.604 176.459 174.900 -0.075 0.000 1.143 296 G CA 0.826 45.888 45.100 -0.065 0.000 0.784 296 G HN 0.246 nan 8.290 nan 0.000 0.541 297 V N 0.873 120.645 119.914 -0.238 0.000 2.453 297 V HA -0.002 4.112 4.120 -0.009 0.000 0.247 297 V C 2.594 178.492 176.094 -0.326 0.000 1.048 297 V CA 0.936 63.100 62.300 -0.227 0.000 1.049 297 V CB -0.193 31.500 31.823 -0.216 0.000 0.672 297 V HN 0.318 nan 8.190 nan 0.000 0.457 298 L N 0.025 120.891 121.223 -0.596 0.000 2.131 298 L HA -0.166 4.168 4.340 -0.009 0.000 0.210 298 L C 2.409 179.079 176.870 -0.333 0.000 1.092 298 L CA 2.249 56.713 54.840 -0.627 0.000 0.759 298 L CB -0.828 40.627 42.059 -1.007 0.000 0.903 298 L HN 0.406 nan 8.230 nan 0.000 0.435 299 T N 0.682 115.071 114.554 -0.276 0.000 2.674 299 T HA -0.193 4.151 4.350 -0.009 0.000 0.265 299 T C 1.971 176.582 174.700 -0.148 0.000 1.039 299 T CA 1.831 63.823 62.100 -0.181 0.000 1.150 299 T CB -0.232 68.537 68.868 -0.165 0.000 0.864 299 T HN 0.311 nan 8.240 nan 0.000 0.427 300 I N 0.748 121.218 120.570 -0.167 0.000 2.226 300 I HA -0.190 3.975 4.170 -0.009 0.000 0.245 300 I C 2.554 178.597 176.117 -0.123 0.000 1.100 300 I CA 1.355 62.560 61.300 -0.158 0.000 1.374 300 I CB -0.429 37.479 38.000 -0.154 0.000 1.057 300 I HN 0.252 nan 8.210 nan 0.000 0.413 301 M N -0.086 119.450 119.600 -0.106 0.000 2.175 301 M HA -0.187 4.287 4.480 -0.009 0.000 0.264 301 M C 2.134 178.378 176.300 -0.093 0.000 1.063 301 M CA 1.696 56.950 55.300 -0.077 0.000 1.119 301 M CB -0.457 32.099 32.600 -0.074 0.000 1.377 301 M HN 0.203 nan 8.290 nan 0.000 0.415 302 E N -0.757 119.380 120.200 -0.106 0.000 2.110 302 E HA -0.237 4.107 4.350 -0.009 0.000 0.193 302 E C 1.802 178.339 176.600 -0.105 0.000 0.988 302 E CA 1.227 57.569 56.400 -0.096 0.000 0.804 302 E CB -0.201 29.441 29.700 -0.096 0.000 0.745 302 E HN 0.574 nan 8.360 nan 0.000 0.458 303 H N -0.067 118.878 119.070 -0.208 0.000 2.357 303 H HA -0.048 4.503 4.556 -0.010 0.000 0.301 303 H C 2.008 177.133 175.328 -0.339 0.000 1.082 303 H CA 1.925 57.824 56.048 -0.249 0.000 1.342 303 H CB 0.186 29.773 29.762 -0.290 0.000 1.389 303 H HN -0.010 nan 8.280 nan 0.000 0.511 304 T N -0.484 113.892 114.554 -0.297 0.000 2.788 304 T HA -0.161 4.183 4.350 -0.009 0.000 0.268 304 T C 2.082 176.750 174.700 -0.053 0.000 1.044 304 T CA 1.200 63.139 62.100 -0.267 0.000 1.139 304 T CB -0.474 68.308 68.868 -0.143 0.000 0.867 304 T HN 0.222 nan 8.240 nan 0.000 0.454 305 V N 2.051 121.926 119.914 -0.065 0.000 2.453 305 V HA -0.072 4.042 4.120 -0.009 0.000 0.247 305 V C 1.790 177.854 176.094 -0.050 0.000 1.048 305 V CA 1.515 63.792 62.300 -0.039 0.000 1.049 305 V CB -0.381 31.411 31.823 -0.052 0.000 0.672 305 V HN 0.416 nan 8.190 nan 0.000 0.457 306 N N 0.275 118.917 118.700 -0.097 0.000 2.405 306 N HA 0.081 4.815 4.740 -0.009 0.000 0.175 306 N C 0.617 176.056 175.510 -0.118 0.000 1.051 306 N CA 0.368 53.349 53.050 -0.114 0.000 0.899 306 N CB 0.014 38.406 38.487 -0.158 0.000 1.000 306 N HN 0.615 nan 8.380 nan 0.000 0.451 307 N N 0.000 118.628 118.700 -0.120 0.000 1.763 307 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 307 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 307 N CB 0.000 38.427 38.487 -0.099 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667