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 3afi_1_B DATA FIRST_RESID 6 DATA SEQUENCE EIEIRRAPVL GSSMAYRETG AQDAPVVLFL HGNPTSSHIW RNILPLVSPV DATA SEQUENCE AHCIAPDLIG FGQSGKPDIA YRFFDHVRYL DAFIEQRGVT SAYLVAQDWG DATA SEQUENCE TALAFHLAAR RPDFVRGLAF MEFIRPMPTW QDFHHTEVAE EQDHAEAARA DATA SEQUENCE VFRKFRTPGE GEAMILEANA FVERVLPGGI VRKLGDEEMA PYRTPFPTPE DATA SEQUENCE SRRPVLAFPR ELPIAGEPAD VYEALQSAHA ALAASSYPKL LFTGEPGALV DATA SEQUENCE SPEFAERFAA SLTRCALIRL GAGLHYLQED HADAIGRSVA GWIAGIEAVX DATA SEQUENCE XXXXXXXXHH H 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.597 176.600 -0.004 0.000 1.382 6 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 6 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 7 I N 3.877 124.446 120.570 -0.002 0.000 2.291 7 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 7 I C 0.416 176.527 176.117 -0.010 0.000 1.064 7 I CA -0.342 60.957 61.300 -0.001 0.000 1.269 7 I CB 0.513 38.517 38.000 0.006 0.000 1.418 7 I HN 0.210 nan 8.210 nan 0.000 0.485 8 E N 5.277 125.466 120.200 -0.019 0.000 2.383 8 E HA 0.153 4.503 4.350 -0.000 0.000 0.264 8 E C -0.122 176.442 176.600 -0.059 0.000 1.050 8 E CA -0.527 55.852 56.400 -0.034 0.000 0.896 8 E CB 1.678 31.359 29.700 -0.032 0.000 0.982 8 E HN 0.362 nan 8.360 nan 0.000 0.424 9 I N 2.098 122.629 120.570 -0.066 0.000 2.836 9 I HA -0.067 4.103 4.170 -0.000 0.000 0.285 9 I C 0.553 176.572 176.117 -0.164 0.000 1.174 9 I CA 0.709 61.949 61.300 -0.099 0.000 1.405 9 I CB 0.334 38.297 38.000 -0.061 0.000 1.385 9 I HN 0.371 nan 8.210 nan 0.000 0.594 10 R N 5.341 125.650 120.500 -0.319 0.000 2.912 10 R HA 0.736 5.076 4.340 -0.000 0.000 0.262 10 R C -1.014 175.123 176.300 -0.272 0.000 1.057 10 R CA -1.064 54.789 56.100 -0.413 0.000 0.981 10 R CB 1.740 31.510 30.300 -0.884 0.000 1.201 10 R HN 0.502 nan 8.270 nan 0.000 0.484 11 R N -0.088 120.406 120.500 -0.010 0.000 2.673 11 R HA 0.649 4.989 4.340 -0.000 0.000 0.281 11 R C -1.534 175.014 176.300 0.413 0.000 0.991 11 R CA -0.818 55.424 56.100 0.237 0.000 0.896 11 R CB 2.462 32.846 30.300 0.140 0.000 1.201 11 R HN 0.654 nan 8.270 nan 0.000 0.457 12 A N 3.411 126.518 122.820 0.478 0.000 2.355 12 A HA 0.641 4.961 4.320 -0.000 0.000 0.317 12 A C -2.541 175.190 177.584 0.244 0.000 1.094 12 A CA -1.883 50.358 52.037 0.340 0.000 0.764 12 A CB 1.249 20.420 19.000 0.285 0.000 1.230 12 A HN 0.395 nan 8.150 nan 0.000 0.448 13 P HA 0.342 nan 4.420 nan 0.000 0.276 13 P C -0.820 176.560 177.300 0.133 0.000 1.243 13 P CA 0.071 63.251 63.100 0.133 0.000 0.768 13 P CB 1.130 32.883 31.700 0.088 0.000 0.856 14 V N 5.725 125.735 119.914 0.162 0.000 2.567 14 V HA 0.135 4.255 4.120 -0.000 0.000 0.298 14 V C 0.823 176.991 176.094 0.124 0.000 1.047 14 V CA -0.752 61.643 62.300 0.158 0.000 0.880 14 V CB 1.256 33.248 31.823 0.281 0.000 1.009 14 V HN 0.487 nan 8.190 nan 0.000 0.429 15 L N 4.844 126.071 121.223 0.007 0.000 3.742 15 L HA -0.278 4.062 4.340 -0.000 0.000 0.431 15 L C 1.447 178.337 176.870 0.034 0.000 1.220 15 L CA 0.870 55.672 54.840 -0.063 0.000 0.863 15 L CB -1.568 40.296 42.059 -0.325 0.000 1.751 15 L HN 1.227 nan 8.230 nan 0.000 0.922 16 G N -1.911 106.923 108.800 0.057 0.000 2.179 16 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 16 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 16 G C 0.316 175.275 174.900 0.099 0.000 0.977 16 G CA 0.674 45.813 45.100 0.065 0.000 0.641 16 G HN 0.647 nan 8.290 nan 0.000 0.533 17 S N -1.196 114.597 115.700 0.154 0.000 2.894 17 S HA 0.892 5.362 4.470 -0.000 0.000 0.298 17 S C 0.130 174.829 174.600 0.165 0.000 1.054 17 S CA 0.875 59.169 58.200 0.157 0.000 0.903 17 S CB 1.524 64.839 63.200 0.191 0.000 1.356 17 S HN 1.729 nan 8.310 nan 0.000 0.626 18 S N 0.160 115.960 115.700 0.166 0.000 2.546 18 S HA 0.727 5.197 4.470 -0.000 0.000 0.274 18 S C -1.208 173.517 174.600 0.208 0.000 1.121 18 S CA -0.829 57.482 58.200 0.186 0.000 0.887 18 S CB 1.218 64.507 63.200 0.149 0.000 1.094 18 S HN 0.612 nan 8.310 nan 0.000 0.474 19 M N 2.344 122.106 119.600 0.271 0.000 2.311 19 M HA 0.656 5.136 4.480 -0.000 0.000 0.325 19 M C -0.018 176.474 176.300 0.321 0.000 1.061 19 M CA -0.609 54.843 55.300 0.254 0.000 0.957 19 M CB 2.196 34.925 32.600 0.215 0.000 1.646 19 M HN 0.975 nan 8.290 nan 0.000 0.434 20 A N 3.004 125.965 122.820 0.236 0.000 2.322 20 A HA 0.765 5.085 4.320 -0.000 0.000 0.269 20 A C -1.201 176.578 177.584 0.325 0.000 1.094 20 A CA -0.170 52.007 52.037 0.232 0.000 0.807 20 A CB 0.316 19.383 19.000 0.111 0.000 1.047 20 A HN 0.862 nan 8.150 nan 0.000 0.487 21 Y N -1.440 118.943 120.300 0.138 0.000 2.624 21 Y HA 0.736 5.286 4.550 -0.000 0.000 0.334 21 Y C -0.655 175.336 175.900 0.153 0.000 1.155 21 Y CA -1.306 56.887 58.100 0.155 0.000 1.046 21 Y CB 1.092 39.730 38.460 0.298 0.000 1.316 21 Y HN 0.637 nan 8.280 nan 0.000 0.457 22 R N 1.521 122.152 120.500 0.219 0.000 2.604 22 R HA 0.547 4.887 4.340 -0.000 0.000 0.287 22 R C -1.282 175.161 176.300 0.239 0.000 0.970 22 R CA -0.958 55.208 56.100 0.110 0.000 0.946 22 R CB 2.189 32.542 30.300 0.089 0.000 1.127 22 R HN 0.851 nan 8.270 nan 0.000 0.473 23 E N 1.300 121.607 120.200 0.178 0.000 2.308 23 E HA 0.342 4.692 4.350 -0.000 0.000 0.275 23 E C -1.693 175.021 176.600 0.191 0.000 0.890 23 E CA -0.436 56.129 56.400 0.275 0.000 0.754 23 E CB 2.493 32.441 29.700 0.413 0.000 1.207 23 E HN 0.478 nan 8.360 nan 0.000 0.426 24 T N 1.930 116.615 114.554 0.219 0.000 2.840 24 T HA 0.715 5.065 4.350 -0.000 0.000 0.317 24 T C -0.653 174.157 174.700 0.183 0.000 1.401 24 T CA 0.591 62.779 62.100 0.146 0.000 1.028 24 T CB 1.306 70.222 68.868 0.080 0.000 1.317 24 T HN 1.077 nan 8.240 nan 0.000 0.495 25 G N 0.924 109.784 108.800 0.101 0.000 2.661 25 G HA2 0.449 4.409 3.960 -0.000 0.000 0.685 25 G HA3 0.449 4.409 3.960 -0.000 0.000 0.685 25 G C -0.117 174.774 174.900 -0.015 0.000 1.298 25 G CA -0.182 44.966 45.100 0.080 0.000 0.855 25 G HN 1.480 nan 8.290 nan 0.000 0.560 26 A N 0.039 122.842 122.820 -0.028 0.000 2.425 26 A HA 0.573 4.893 4.320 -0.000 0.000 0.249 26 A C 1.432 178.881 177.584 -0.224 0.000 1.084 26 A CA 0.750 52.732 52.037 -0.092 0.000 0.781 26 A CB 0.502 19.482 19.000 -0.034 0.000 1.019 26 A HN 0.766 nan 8.150 nan 0.000 0.490 27 Q N 0.859 120.504 119.800 -0.258 0.000 2.291 27 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 27 Q C 0.432 176.353 176.000 -0.132 0.000 0.976 27 Q CA 1.791 57.395 55.803 -0.333 0.000 0.875 27 Q CB -0.021 28.606 28.738 -0.185 0.000 0.927 27 Q HN 0.969 nan 8.270 nan 0.000 0.450 28 D N -1.597 118.765 120.400 -0.064 0.000 2.395 28 D HA 0.206 4.846 4.640 -0.000 0.000 0.213 28 D C 0.157 176.471 176.300 0.023 0.000 1.110 28 D CA -0.106 53.890 54.000 -0.007 0.000 0.835 28 D CB -0.068 40.724 40.800 -0.013 0.000 0.965 28 D HN -0.004 nan 8.370 nan 0.000 0.505 29 A N 1.521 124.365 122.820 0.040 0.000 2.304 29 A HA 0.547 4.866 4.320 -0.000 0.000 0.271 29 A C -2.238 175.415 177.584 0.116 0.000 1.091 29 A CA -1.210 50.870 52.037 0.072 0.000 0.812 29 A CB 0.026 19.074 19.000 0.079 0.000 1.056 29 A HN 0.026 nan 8.150 nan 0.000 0.489 30 P HA 0.157 nan 4.420 nan 0.000 0.266 30 P C -0.412 176.978 177.300 0.149 0.000 1.195 30 P CA 0.043 63.214 63.100 0.118 0.000 0.768 30 P CB 0.322 32.142 31.700 0.199 0.000 0.838 31 V N 3.668 123.626 119.914 0.074 0.000 2.614 31 V HA 0.128 4.248 4.120 -0.000 0.000 0.291 31 V C 0.593 176.734 176.094 0.078 0.000 1.049 31 V CA -0.073 62.241 62.300 0.023 0.000 1.038 31 V CB 1.290 33.054 31.823 -0.098 0.000 0.980 31 V HN 0.257 nan 8.190 nan 0.000 0.481 32 V N 6.304 126.260 119.914 0.070 0.000 2.443 32 V HA 0.425 4.545 4.120 -0.000 0.000 0.293 32 V C -0.298 175.772 176.094 -0.041 0.000 1.021 32 V CA -0.481 61.822 62.300 0.005 0.000 0.848 32 V CB 1.627 33.419 31.823 -0.052 0.000 0.998 32 V HN 0.624 nan 8.190 nan 0.000 0.424 33 L N 5.307 126.472 121.223 -0.098 0.000 2.264 33 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 33 L C -0.834 175.890 176.870 -0.243 0.000 1.044 33 L CA -0.128 54.703 54.840 -0.016 0.000 0.807 33 L CB 0.991 43.103 42.059 0.089 0.000 1.192 33 L HN 0.477 nan 8.230 nan 0.000 0.425 34 F N 4.555 124.372 119.950 -0.221 0.000 2.404 34 F HA 0.455 4.982 4.527 -0.000 0.000 0.354 34 F C -0.030 175.619 175.800 -0.251 0.000 1.122 34 F CA -0.467 57.176 58.000 -0.595 0.000 1.080 34 F CB 1.051 39.344 39.000 -1.178 0.000 1.131 34 F HN 0.198 nan 8.300 nan 0.000 0.471 35 L N 4.675 125.952 121.223 0.091 0.000 2.316 35 L HA 0.384 4.724 4.340 -0.000 0.000 0.280 35 L C -0.128 177.072 176.870 0.551 0.000 1.006 35 L CA -0.982 54.021 54.840 0.272 0.000 0.836 35 L CB 1.034 43.159 42.059 0.109 0.000 1.221 35 L HN 0.687 nan 8.230 nan 0.000 0.418 36 H N 1.270 120.682 119.070 0.569 0.000 2.534 36 H HA 0.800 5.356 4.556 -0.000 0.000 0.364 36 H C 0.240 175.654 175.328 0.142 0.000 1.328 36 H CA -0.099 56.171 56.048 0.371 0.000 1.415 36 H CB 1.137 31.053 29.762 0.256 0.000 1.573 36 H HN 0.508 nan 8.280 nan 0.000 0.601 37 G N -0.505 108.412 108.800 0.195 0.000 3.264 37 G HA2 0.161 4.121 3.960 -0.000 0.000 0.168 37 G HA3 0.161 4.121 3.960 -0.000 0.000 0.168 37 G C -0.785 174.172 174.900 0.094 0.000 1.145 37 G CA -0.948 44.151 45.100 -0.001 0.000 0.855 37 G HN 0.736 nan 8.290 nan 0.000 0.629 38 N N 1.365 120.123 118.700 0.098 0.000 2.518 38 N HA 0.475 5.215 4.740 -0.000 0.000 0.283 38 N C -2.334 173.489 175.510 0.522 0.000 1.119 38 N CA -1.944 51.263 53.050 0.261 0.000 0.983 38 N CB 1.895 40.461 38.487 0.132 0.000 1.139 38 N HN 0.044 nan 8.380 nan 0.000 0.465 39 P HA 0.188 nan 4.420 nan 0.000 0.206 39 P C -0.574 177.053 177.300 0.545 0.000 1.867 39 P CA -0.298 63.102 63.100 0.501 0.000 0.991 39 P CB -0.147 31.725 31.700 0.288 0.000 1.822 40 T N -2.234 112.576 114.554 0.428 0.000 2.855 40 T HA 0.779 5.129 4.350 -0.000 0.000 0.275 40 T C 0.329 175.013 174.700 -0.025 0.000 1.022 40 T CA -0.491 61.794 62.100 0.309 0.000 0.977 40 T CB 0.939 69.933 68.868 0.209 0.000 1.559 40 T HN 0.264 nan 8.240 nan 0.000 0.600 41 S N -1.182 114.315 115.700 -0.337 0.000 2.724 41 S HA 0.376 4.846 4.470 -0.000 0.000 0.278 41 S C 1.244 175.670 174.600 -0.290 0.000 1.190 41 S CA 0.011 57.749 58.200 -0.771 0.000 0.860 41 S CB 0.566 63.651 63.200 -0.192 0.000 1.206 41 S HN 1.348 nan 8.310 nan 0.000 0.507 42 S N 0.160 115.875 115.700 0.026 0.000 2.465 42 S HA -0.248 4.222 4.470 -0.000 0.000 0.241 42 S C 1.584 176.280 174.600 0.159 0.000 1.000 42 S CA 1.970 60.346 58.200 0.293 0.000 0.964 42 S CB -1.184 62.180 63.200 0.274 0.000 0.763 42 S HN 0.948 nan 8.310 nan 0.000 0.512 43 H N 1.677 120.694 119.070 -0.089 0.000 2.390 43 H HA 0.006 4.562 4.556 -0.000 0.000 0.298 43 H C 1.706 176.913 175.328 -0.201 0.000 1.106 43 H CA 1.845 57.771 56.048 -0.202 0.000 1.297 43 H CB -0.558 28.954 29.762 -0.417 0.000 1.375 43 H HN 0.529 nan 8.280 nan 0.000 0.509 44 I N -0.704 119.706 120.570 -0.267 0.000 2.756 44 I HA -0.214 3.956 4.170 -0.000 0.000 0.262 44 I C 0.856 176.697 176.117 -0.460 0.000 1.225 44 I CA 0.956 62.026 61.300 -0.383 0.000 1.472 44 I CB -0.083 37.696 38.000 -0.370 0.000 1.094 44 I HN 0.359 nan 8.210 nan 0.000 0.454 45 W N 1.091 122.350 121.300 -0.069 0.000 3.278 45 W HA 0.144 4.804 4.660 -0.000 0.000 0.308 45 W C 2.323 178.733 176.519 -0.182 0.000 1.253 45 W CA -0.457 56.816 57.345 -0.121 0.000 1.759 45 W CB -0.058 29.292 29.460 -0.183 0.000 1.093 45 W HN 0.046 nan 8.180 nan 0.000 0.648 46 R N 0.718 121.196 120.500 -0.038 0.000 2.127 46 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 46 R C 0.741 177.013 176.300 -0.046 0.000 1.134 46 R CA 1.907 57.972 56.100 -0.057 0.000 0.975 46 R CB -0.958 29.271 30.300 -0.118 0.000 0.865 46 R HN 0.256 nan 8.270 nan 0.000 0.447 47 N N -0.210 118.461 118.700 -0.048 0.000 2.280 47 N HA 0.209 4.949 4.740 -0.000 0.000 0.192 47 N C 1.134 176.648 175.510 0.007 0.000 1.109 47 N CA 0.026 53.061 53.050 -0.025 0.000 0.855 47 N CB 0.412 38.876 38.487 -0.038 0.000 0.974 47 N HN 0.225 nan 8.380 nan 0.000 0.482 48 I N -0.114 120.474 120.570 0.029 0.000 3.039 48 I HA -0.031 4.139 4.170 -0.000 0.000 0.270 48 I C 1.630 177.732 176.117 -0.025 0.000 1.150 48 I CA 0.308 61.646 61.300 0.063 0.000 1.448 48 I CB 0.121 38.254 38.000 0.221 0.000 1.197 48 I HN 0.069 nan 8.210 nan 0.000 0.450 49 L N 1.361 122.494 121.223 -0.150 0.000 2.043 49 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 49 L C -0.462 176.374 176.870 -0.057 0.000 1.075 49 L CA 1.775 56.480 54.840 -0.224 0.000 0.752 49 L CB -2.075 39.842 42.059 -0.237 0.000 0.891 49 L HN 0.203 nan 8.230 nan 0.000 0.432 50 P HA -0.120 nan 4.420 nan 0.000 0.226 50 P C 1.704 179.020 177.300 0.027 0.000 1.153 50 P CA 1.176 64.280 63.100 0.007 0.000 0.777 50 P CB 0.098 31.801 31.700 0.005 0.000 0.794 51 L N -2.061 119.184 121.223 0.037 0.000 2.375 51 L HA 0.016 4.356 4.340 -0.000 0.000 0.215 51 L C 1.752 178.671 176.870 0.082 0.000 1.108 51 L CA 0.685 55.560 54.840 0.058 0.000 0.830 51 L CB -0.184 41.914 42.059 0.065 0.000 0.959 51 L HN -0.135 nan 8.230 nan 0.000 0.457 52 V N -1.535 118.439 119.914 0.099 0.000 3.431 52 V HA -0.063 4.057 4.120 -0.000 0.000 0.253 52 V C 2.416 178.581 176.094 0.118 0.000 1.184 52 V CA 1.088 63.473 62.300 0.141 0.000 1.104 52 V CB 0.574 32.560 31.823 0.273 0.000 0.799 52 V HN 0.477 nan 8.190 nan 0.000 0.462 53 S N 1.272 117.027 115.700 0.093 0.000 2.419 53 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 53 S C -0.262 174.382 174.600 0.072 0.000 1.019 53 S CA 1.253 59.508 58.200 0.091 0.000 0.982 53 S CB -1.593 61.650 63.200 0.071 0.000 0.789 53 S HN 0.481 nan 8.310 nan 0.000 0.490 54 P HA 0.041 nan 4.420 nan 0.000 0.225 54 P C 1.333 178.658 177.300 0.041 0.000 1.148 54 P CA 1.002 64.128 63.100 0.044 0.000 0.779 54 P CB -0.081 31.643 31.700 0.039 0.000 0.780 55 V N -6.536 113.407 119.914 0.048 0.000 3.502 55 V HA 0.722 4.842 4.120 -0.000 0.000 0.288 55 V C 0.381 176.500 176.094 0.040 0.000 1.461 55 V CA 0.133 62.452 62.300 0.032 0.000 1.029 55 V CB -0.135 31.695 31.823 0.011 0.000 0.843 55 V HN -0.026 nan 8.190 nan 0.000 0.438 56 A N -0.553 122.315 122.820 0.079 0.000 2.606 56 A HA 0.614 4.934 4.320 -0.000 0.000 0.293 56 A C -1.050 176.651 177.584 0.196 0.000 1.082 56 A CA -0.557 51.551 52.037 0.119 0.000 0.685 56 A CB 0.867 19.926 19.000 0.097 0.000 1.284 56 A HN 0.540 nan 8.150 nan 0.000 0.408 57 H N 0.904 120.028 119.070 0.091 0.000 3.004 57 H HA 0.352 4.908 4.556 -0.000 0.000 0.267 57 H C -0.610 174.811 175.328 0.154 0.000 1.165 57 H CA -0.402 55.708 56.048 0.103 0.000 1.450 57 H CB 0.043 29.852 29.762 0.078 0.000 1.488 57 H HN 0.667 nan 8.280 nan 0.000 0.478 58 C N 7.315 126.804 119.300 0.315 0.000 2.435 58 C HA 0.378 4.838 4.460 -0.000 0.000 0.375 58 C C 0.369 175.497 174.990 0.229 0.000 1.281 58 C CA -0.586 58.614 59.018 0.302 0.000 1.963 58 C CB -0.783 27.110 27.740 0.254 0.000 2.490 58 C HN 0.713 nan 8.230 nan 0.000 0.557 59 I N 2.996 123.716 120.570 0.249 0.000 2.478 59 I HA 0.520 4.690 4.170 -0.000 0.000 0.287 59 I C 0.018 176.335 176.117 0.333 0.000 1.042 59 I CA -0.161 61.298 61.300 0.266 0.000 1.067 59 I CB 1.397 39.496 38.000 0.165 0.000 1.233 59 I HN 0.707 nan 8.210 nan 0.000 0.431 60 A N 8.584 131.595 122.820 0.317 0.000 2.483 60 A HA 0.697 5.017 4.320 -0.000 0.000 0.308 60 A C -2.737 175.017 177.584 0.284 0.000 1.291 60 A CA -1.455 50.745 52.037 0.271 0.000 0.774 60 A CB 0.382 19.490 19.000 0.179 0.000 1.134 60 A HN 0.327 nan 8.150 nan 0.000 0.471 61 P HA 0.316 nan 4.420 nan 0.000 0.281 61 P C -1.090 176.315 177.300 0.174 0.000 1.249 61 P CA -0.153 62.908 63.100 -0.066 0.000 0.810 61 P CB 1.250 32.504 31.700 -0.743 0.000 1.008 62 D N 1.989 122.498 120.400 0.182 0.000 2.295 62 D HA 0.254 4.894 4.640 -0.000 0.000 0.248 62 D C 0.621 177.127 176.300 0.343 0.000 1.154 62 D CA -0.177 54.033 54.000 0.351 0.000 0.857 62 D CB 0.441 41.376 40.800 0.225 0.000 1.117 62 D HN 0.239 nan 8.370 nan 0.000 0.468 63 L N 1.940 123.475 121.223 0.520 0.000 2.499 63 L HA -0.007 4.332 4.340 -0.000 0.000 0.281 63 L C 0.960 178.123 176.870 0.488 0.000 1.234 63 L CA -0.499 54.543 54.840 0.337 0.000 0.839 63 L CB 0.187 42.291 42.059 0.074 0.000 1.104 63 L HN 0.319 nan 8.230 nan 0.000 0.500 64 I N 2.181 122.984 120.570 0.388 0.000 2.826 64 I HA 0.050 4.220 4.170 -0.000 0.000 0.295 64 I C 1.192 177.567 176.117 0.430 0.000 1.213 64 I CA 1.512 62.937 61.300 0.208 0.000 1.436 64 I CB 0.396 38.186 38.000 -0.351 0.000 1.348 64 I HN 0.765 nan 8.210 nan 0.000 0.570 65 G N 4.965 113.906 108.800 0.236 0.000 2.189 65 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 65 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 65 G C 0.145 174.878 174.900 -0.278 0.000 0.975 65 G CA 0.351 45.417 45.100 -0.057 0.000 0.644 65 G HN 0.509 nan 8.290 nan 0.000 0.537 66 F N -0.328 119.692 119.950 0.117 0.000 2.579 66 F HA 0.624 5.151 4.527 -0.000 0.000 0.324 66 F C 1.434 177.211 175.800 -0.039 0.000 1.058 66 F CA 0.332 58.396 58.000 0.106 0.000 0.944 66 F CB 1.489 40.708 39.000 0.366 0.000 1.245 66 F HN 0.678 nan 8.300 nan 0.000 0.477 67 G N 1.424 110.226 108.800 0.004 0.000 2.622 67 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.307 67 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.307 67 G C 0.437 175.273 174.900 -0.107 0.000 1.226 67 G CA 0.561 45.619 45.100 -0.070 0.000 0.997 67 G HN 0.657 nan 8.290 nan 0.000 0.551 68 Q N 0.509 120.288 119.800 -0.036 0.000 2.220 68 Q HA 0.381 4.721 4.340 -0.000 0.000 0.205 68 Q C 0.940 176.950 176.000 0.017 0.000 0.865 68 Q CA 0.161 55.944 55.803 -0.034 0.000 0.960 68 Q CB 0.571 29.292 28.738 -0.029 0.000 1.097 68 Q HN 0.387 nan 8.270 nan 0.000 0.493 69 S N 0.439 116.173 115.700 0.056 0.000 2.600 69 S HA 0.289 4.759 4.470 -0.000 0.000 0.265 69 S C 0.692 175.324 174.600 0.053 0.000 1.325 69 S CA -0.378 57.877 58.200 0.092 0.000 1.002 69 S CB 0.687 63.976 63.200 0.148 0.000 0.921 69 S HN 0.452 nan 8.310 nan 0.000 0.554 70 G N 0.298 109.140 108.800 0.070 0.000 2.690 70 G HA2 0.227 4.187 3.960 -0.000 0.000 0.239 70 G HA3 0.227 4.187 3.960 -0.000 0.000 0.239 70 G C -0.573 174.351 174.900 0.041 0.000 1.233 70 G CA -0.340 44.789 45.100 0.049 0.000 0.847 70 G HN 0.618 nan 8.290 nan 0.000 0.588 71 K N 1.767 122.191 120.400 0.040 0.000 3.022 71 K HA 0.212 4.532 4.320 -0.000 0.000 0.178 71 K C -2.187 174.469 176.600 0.094 0.000 1.089 71 K CA -1.019 55.313 56.287 0.075 0.000 0.916 71 K CB 1.429 33.936 32.500 0.011 0.000 1.159 71 K HN 0.429 nan 8.250 nan 0.000 0.592 72 P HA 0.006 nan 4.420 nan 0.000 0.272 72 P C -0.565 176.725 177.300 -0.017 0.000 1.230 72 P CA -0.205 62.893 63.100 -0.004 0.000 0.788 72 P CB 0.743 32.407 31.700 -0.060 0.000 0.949 73 D N 1.511 121.898 120.400 -0.022 0.000 2.470 73 D HA 0.256 4.896 4.640 -0.000 0.000 0.226 73 D C 0.085 176.322 176.300 -0.105 0.000 1.196 73 D CA -0.158 53.829 54.000 -0.021 0.000 0.979 73 D CB -0.928 39.870 40.800 -0.003 0.000 1.059 73 D HN 0.335 nan 8.370 nan 0.000 0.515 74 I N -1.682 118.737 120.570 -0.253 0.000 3.264 74 I HA 0.667 4.837 4.170 -0.000 0.000 0.315 74 I C 0.696 176.599 176.117 -0.357 0.000 1.154 74 I CA -1.267 59.813 61.300 -0.366 0.000 0.962 74 I CB 1.700 39.369 38.000 -0.552 0.000 1.265 74 I HN -0.048 nan 8.210 nan 0.000 0.463 75 A N 0.978 123.646 122.820 -0.254 0.000 2.123 75 A HA 0.155 4.475 4.320 -0.000 0.000 0.214 75 A C 0.629 178.189 177.584 -0.040 0.000 1.152 75 A CA 0.384 52.368 52.037 -0.090 0.000 0.728 75 A CB -0.841 18.130 19.000 -0.048 0.000 0.814 75 A HN 0.854 nan 8.150 nan 0.000 0.464 76 Y N -0.762 119.398 120.300 -0.233 0.000 3.589 76 Y HA -0.242 4.308 4.550 -0.000 0.000 0.218 76 Y C 0.839 176.513 175.900 -0.376 0.000 1.234 76 Y CA 0.562 58.422 58.100 -0.399 0.000 1.576 76 Y CB -2.188 36.070 38.460 -0.338 0.000 1.487 76 Y HN 0.417 nan 8.280 nan 0.000 0.616 77 R N -0.343 120.060 120.500 -0.161 0.000 2.726 77 R HA 0.173 4.513 4.340 -0.000 0.000 0.272 77 R C 1.466 177.720 176.300 -0.076 0.000 1.097 77 R CA -0.102 55.937 56.100 -0.102 0.000 1.198 77 R CB 0.051 30.340 30.300 -0.019 0.000 1.114 77 R HN 0.221 nan 8.270 nan 0.000 0.550 78 F N 1.194 121.006 119.950 -0.231 0.000 2.087 78 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 78 F C 1.511 177.299 175.800 -0.019 0.000 1.100 78 F CA 1.676 59.583 58.000 -0.156 0.000 1.226 78 F CB -0.194 38.631 39.000 -0.293 0.000 0.983 78 F HN 0.401 nan 8.300 nan 0.000 0.479 79 F N 0.986 120.900 119.950 -0.060 0.000 2.216 79 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 79 F C 2.430 178.154 175.800 -0.126 0.000 1.085 79 F CA 1.258 59.166 58.000 -0.152 0.000 1.326 79 F CB -1.244 37.755 39.000 -0.001 0.000 1.027 79 F HN 0.068 nan 8.300 nan 0.000 0.497 80 D N -0.937 119.490 120.400 0.045 0.000 2.097 80 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 80 D C 2.198 178.524 176.300 0.044 0.000 0.989 80 D CA 1.330 55.328 54.000 -0.003 0.000 0.827 80 D CB -0.479 40.202 40.800 -0.197 0.000 0.966 80 D HN 0.339 nan 8.370 nan 0.000 0.456 81 H N 0.643 119.723 119.070 0.016 0.000 2.352 81 H HA -0.065 4.490 4.556 -0.000 0.000 0.299 81 H C 2.502 177.839 175.328 0.014 0.000 1.097 81 H CA 0.548 56.621 56.048 0.043 0.000 1.311 81 H CB -0.317 29.461 29.762 0.027 0.000 1.377 81 H HN 0.005 nan 8.280 nan 0.000 0.504 82 V N 0.998 120.892 119.914 -0.033 0.000 2.282 82 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 82 V C 2.733 178.854 176.094 0.045 0.000 1.057 82 V CA 2.157 64.439 62.300 -0.030 0.000 1.032 82 V CB -0.516 31.270 31.823 -0.062 0.000 0.645 82 V HN 0.293 nan 8.190 nan 0.000 0.447 83 R N -1.371 119.153 120.500 0.041 0.000 2.073 83 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 83 R C 2.350 178.604 176.300 -0.077 0.000 1.134 83 R CA 1.942 58.016 56.100 -0.043 0.000 0.952 83 R CB -0.375 29.862 30.300 -0.105 0.000 0.850 83 R HN 0.563 nan 8.270 nan 0.000 0.433 84 Y N 0.018 120.328 120.300 0.017 0.000 2.200 84 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 84 Y C 2.046 178.012 175.900 0.110 0.000 1.137 84 Y CA 1.146 59.282 58.100 0.060 0.000 1.163 84 Y CB -0.231 38.266 38.460 0.061 0.000 0.988 84 Y HN 0.136 nan 8.280 nan 0.000 0.518 85 L N 0.212 121.578 121.223 0.238 0.000 2.046 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 85 L C 1.690 178.651 176.870 0.152 0.000 1.077 85 L CA 1.900 56.854 54.840 0.190 0.000 0.747 85 L CB -0.801 41.338 42.059 0.134 0.000 0.896 85 L HN 0.081 nan 8.230 nan 0.000 0.432 86 D N -0.082 120.352 120.400 0.056 0.000 2.104 86 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 86 D C 2.203 178.500 176.300 -0.005 0.000 0.994 86 D CA 1.657 55.644 54.000 -0.021 0.000 0.830 86 D CB -0.257 40.506 40.800 -0.062 0.000 0.959 86 D HN 0.487 nan 8.370 nan 0.000 0.452 87 A N 0.145 122.967 122.820 0.003 0.000 1.933 87 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 87 A C 2.115 179.732 177.584 0.056 0.000 1.175 87 A CA 1.038 53.070 52.037 -0.009 0.000 0.628 87 A CB -0.942 18.017 19.000 -0.070 0.000 0.814 87 A HN 0.279 nan 8.150 nan 0.000 0.444 88 F N 0.631 120.577 119.950 -0.007 0.000 2.102 88 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 88 F C 1.945 177.718 175.800 -0.044 0.000 1.105 88 F CA 1.767 59.762 58.000 -0.009 0.000 1.239 88 F CB -0.267 38.751 39.000 0.031 0.000 0.991 88 F HN 0.176 nan 8.300 nan 0.000 0.474 89 I N 0.262 120.846 120.570 0.024 0.000 2.208 89 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 89 I C 2.396 178.436 176.117 -0.129 0.000 1.097 89 I CA 1.839 63.099 61.300 -0.067 0.000 1.363 89 I CB -0.521 37.486 38.000 0.011 0.000 1.051 89 I HN 0.204 nan 8.210 nan 0.000 0.413 90 E N 0.724 120.864 120.200 -0.099 0.000 2.051 90 E HA -0.271 4.078 4.350 -0.000 0.000 0.192 90 E C 2.184 178.711 176.600 -0.122 0.000 0.991 90 E CA 1.374 57.722 56.400 -0.088 0.000 0.799 90 E CB -0.209 29.450 29.700 -0.068 0.000 0.748 90 E HN 0.282 nan 8.360 nan 0.000 0.449 91 Q N 0.050 119.752 119.800 -0.163 0.000 2.124 91 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 91 Q C 1.640 177.499 176.000 -0.236 0.000 0.977 91 Q CA 1.205 56.906 55.803 -0.171 0.000 0.850 91 Q CB 0.003 28.649 28.738 -0.154 0.000 0.901 91 Q HN 0.118 nan 8.270 nan 0.000 0.429 92 R N -0.691 119.567 120.500 -0.403 0.000 2.307 92 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 92 R C 1.198 177.384 176.300 -0.189 0.000 1.000 92 R CA 0.702 56.569 56.100 -0.389 0.000 1.023 92 R CB -0.833 29.070 30.300 -0.662 0.000 0.908 92 R HN 0.445 nan 8.270 nan 0.000 0.473 93 G N 0.727 109.446 108.800 -0.134 0.000 2.198 93 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 93 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 93 G C 0.024 174.906 174.900 -0.030 0.000 1.025 93 G CA 0.401 45.465 45.100 -0.061 0.000 0.769 93 G HN 0.172 nan 8.290 nan 0.000 0.507 94 V N 0.947 120.847 119.914 -0.023 0.000 2.488 94 V HA 0.486 4.606 4.120 -0.000 0.000 0.277 94 V C 1.576 177.753 176.094 0.139 0.000 1.046 94 V CA 0.860 63.177 62.300 0.029 0.000 0.986 94 V CB 1.251 33.107 31.823 0.055 0.000 0.989 94 V HN 0.695 nan 8.190 nan 0.000 0.475 95 T N -0.428 114.145 114.554 0.032 0.000 2.985 95 T HA 0.240 4.590 4.350 -0.000 0.000 0.254 95 T C 0.499 175.101 174.700 -0.163 0.000 1.021 95 T CA 0.417 62.552 62.100 0.059 0.000 0.957 95 T CB 0.294 69.165 68.868 0.004 0.000 1.047 95 T HN 0.791 nan 8.240 nan 0.000 0.511 96 S N -0.137 115.231 115.700 -0.552 0.000 2.567 96 S HA 0.814 5.284 4.470 -0.000 0.000 0.270 96 S C -1.474 172.531 174.600 -0.991 0.000 1.152 96 S CA -0.486 57.077 58.200 -1.063 0.000 0.835 96 S CB 1.578 64.448 63.200 -0.550 0.000 1.115 96 S HN 1.150 nan 8.310 nan 0.000 0.459 97 A N 0.910 123.075 122.820 -1.091 0.000 2.605 97 A HA 0.695 5.015 4.320 -0.000 0.000 0.294 97 A C -1.799 175.495 177.584 -0.484 0.000 1.062 97 A CA -0.842 50.846 52.037 -0.581 0.000 0.682 97 A CB 0.489 19.276 19.000 -0.355 0.000 1.278 97 A HN 0.820 nan 8.150 nan 0.000 0.410 98 Y N 0.412 120.584 120.300 -0.213 0.000 2.379 98 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 98 Y C 0.450 176.273 175.900 -0.128 0.000 1.238 98 Y CA 0.447 58.468 58.100 -0.132 0.000 1.405 98 Y CB 0.692 39.106 38.460 -0.077 0.000 1.310 98 Y HN 0.498 nan 8.280 nan 0.000 0.569 99 L N 2.978 124.249 121.223 0.080 0.000 2.341 99 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 99 L C -1.189 175.646 176.870 -0.058 0.000 1.005 99 L CA -1.024 53.803 54.840 -0.021 0.000 0.818 99 L CB 1.682 43.746 42.059 0.009 0.000 1.259 99 L HN 0.277 nan 8.230 nan 0.000 0.418 100 V N 2.131 121.871 119.914 -0.289 0.000 2.483 100 V HA 0.866 4.986 4.120 -0.000 0.000 0.297 100 V C -0.230 175.755 176.094 -0.181 0.000 1.027 100 V CA -0.375 61.742 62.300 -0.305 0.000 0.855 100 V CB 1.580 32.937 31.823 -0.776 0.000 0.995 100 V HN 0.897 nan 8.190 nan 0.000 0.424 101 A N 4.140 127.036 122.820 0.127 0.000 2.572 101 A HA 0.927 5.247 4.320 -0.000 0.000 0.295 101 A C -1.281 176.525 177.584 0.370 0.000 1.072 101 A CA -0.557 51.633 52.037 0.254 0.000 0.691 101 A CB 2.507 21.548 19.000 0.070 0.000 1.291 101 A HN 0.643 nan 8.150 nan 0.000 0.404 102 Q N 1.085 121.087 119.800 0.335 0.000 2.377 102 Q HA 0.459 4.799 4.340 -0.000 0.000 0.279 102 Q C -0.414 175.623 176.000 0.060 0.000 1.049 102 Q CA 0.391 56.297 55.803 0.172 0.000 0.825 102 Q CB 2.211 31.008 28.738 0.099 0.000 1.401 102 Q HN 1.092 nan 8.270 nan 0.000 0.404 103 D N 0.989 121.367 120.400 -0.036 0.000 3.528 103 D HA -0.292 4.348 4.640 -0.000 0.000 0.163 103 D C 0.106 176.320 176.300 -0.144 0.000 1.069 103 D CA 2.419 56.394 54.000 -0.042 0.000 1.082 103 D CB -1.049 39.798 40.800 0.079 0.000 0.538 103 D HN 0.696 nan 8.370 nan 0.000 0.579 104 W N 0.354 121.528 121.300 -0.209 0.000 2.421 104 W HA 0.133 4.793 4.660 -0.000 0.000 0.270 104 W C 2.449 178.869 176.519 -0.165 0.000 1.233 104 W CA 0.853 58.009 57.345 -0.316 0.000 1.226 104 W CB -0.543 28.369 29.460 -0.913 0.000 1.121 104 W HN 0.441 nan 8.180 nan 0.000 0.579 105 G N -0.040 108.796 108.800 0.059 0.000 2.442 105 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.219 105 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.219 105 G C 1.498 176.379 174.900 -0.031 0.000 1.141 105 G CA 1.880 47.014 45.100 0.057 0.000 0.763 105 G HN 0.329 nan 8.290 nan 0.000 0.554 106 T N -0.858 113.612 114.554 -0.140 0.000 2.821 106 T HA 0.207 4.557 4.350 -0.000 0.000 0.267 106 T C 2.576 176.789 174.700 -0.810 0.000 1.046 106 T CA 1.659 63.423 62.100 -0.559 0.000 1.139 106 T CB -0.369 68.237 68.868 -0.437 0.000 0.871 106 T HN 0.335 nan 8.240 nan 0.000 0.454 107 A N 1.739 124.402 122.820 -0.262 0.000 1.902 107 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 107 A C 2.449 180.241 177.584 0.346 0.000 1.181 107 A CA 1.360 53.414 52.037 0.029 0.000 0.623 107 A CB -0.939 18.068 19.000 0.011 0.000 0.818 107 A HN 0.540 nan 8.150 nan 0.000 0.443 108 L N -0.780 120.690 121.223 0.411 0.000 2.046 108 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 108 L C 3.101 180.093 176.870 0.203 0.000 1.077 108 L CA 1.071 56.142 54.840 0.385 0.000 0.747 108 L CB -0.554 41.654 42.059 0.248 0.000 0.896 108 L HN 0.436 nan 8.230 nan 0.000 0.432 109 A N 0.079 122.904 122.820 0.009 0.000 1.877 109 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 109 A C 2.009 179.635 177.584 0.070 0.000 1.186 109 A CA 1.533 53.546 52.037 -0.040 0.000 0.620 109 A CB -0.752 18.139 19.000 -0.183 0.000 0.822 109 A HN 0.294 nan 8.150 nan 0.000 0.443 110 F N -0.520 119.463 119.950 0.055 0.000 2.134 110 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 110 F C 2.254 178.132 175.800 0.131 0.000 1.097 110 F CA 1.358 59.360 58.000 0.003 0.000 1.264 110 F CB -1.402 37.530 39.000 -0.113 0.000 1.001 110 F HN 0.491 nan 8.300 nan 0.000 0.479 111 H N -0.166 119.096 119.070 0.319 0.000 2.389 111 H HA -0.094 4.461 4.556 -0.000 0.000 0.299 111 H C 2.088 177.520 175.328 0.174 0.000 1.081 111 H CA 1.331 57.560 56.048 0.301 0.000 1.345 111 H CB -0.385 29.675 29.762 0.496 0.000 1.393 111 H HN 0.128 nan 8.280 nan 0.000 0.520 112 L N 0.405 121.693 121.223 0.108 0.000 2.017 112 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 112 L C 2.414 179.255 176.870 -0.048 0.000 1.073 112 L CA 2.057 56.861 54.840 -0.060 0.000 0.745 112 L CB -1.312 40.707 42.059 -0.067 0.000 0.894 112 L HN 0.344 nan 8.230 nan 0.000 0.432 113 A N -0.572 122.275 122.820 0.045 0.000 1.933 113 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 113 A C 2.441 180.074 177.584 0.082 0.000 1.175 113 A CA 1.767 53.843 52.037 0.066 0.000 0.628 113 A CB -1.126 17.951 19.000 0.129 0.000 0.814 113 A HN 0.588 nan 8.150 nan 0.000 0.444 114 A N -0.248 122.618 122.820 0.076 0.000 1.902 114 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 114 A C 2.256 179.840 177.584 -0.001 0.000 1.181 114 A CA 1.527 53.598 52.037 0.056 0.000 0.623 114 A CB -0.365 18.690 19.000 0.092 0.000 0.818 114 A HN 0.553 nan 8.150 nan 0.000 0.443 115 R N -1.219 119.236 120.500 -0.076 0.000 2.161 115 R HA 0.120 4.460 4.340 -0.000 0.000 0.213 115 R C 0.227 176.485 176.300 -0.070 0.000 1.055 115 R CA 0.691 56.729 56.100 -0.104 0.000 0.996 115 R CB 0.117 30.291 30.300 -0.209 0.000 0.901 115 R HN 0.302 nan 8.270 nan 0.000 0.456 116 R N 0.223 120.688 120.500 -0.058 0.000 2.681 116 R HA 0.196 4.536 4.340 -0.000 0.000 0.277 116 R C -2.302 174.025 176.300 0.045 0.000 1.563 116 R CA -1.430 54.657 56.100 -0.023 0.000 1.673 116 R CB 1.286 31.532 30.300 -0.090 0.000 1.258 116 R HN -0.006 nan 8.270 nan 0.000 0.650 117 P HA -0.176 nan 4.420 nan 0.000 0.216 117 P C 0.410 177.752 177.300 0.069 0.000 1.150 117 P CA 1.232 64.385 63.100 0.088 0.000 0.843 117 P CB 0.311 32.061 31.700 0.084 0.000 0.787 118 D N -1.942 118.491 120.400 0.055 0.000 2.348 118 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 118 D C 1.532 177.842 176.300 0.017 0.000 0.970 118 D CA 0.507 54.523 54.000 0.026 0.000 0.889 118 D CB -0.689 40.123 40.800 0.020 0.000 0.912 118 D HN 0.195 nan 8.370 nan 0.000 0.524 119 F N 1.235 121.121 119.950 -0.107 0.000 2.325 119 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 119 F C 0.723 176.398 175.800 -0.207 0.000 1.090 119 F CA 0.498 58.417 58.000 -0.134 0.000 1.392 119 F CB 0.394 39.328 39.000 -0.110 0.000 1.053 119 F HN -0.332 nan 8.300 nan 0.000 0.521 120 V N 2.874 122.701 119.914 -0.145 0.000 2.389 120 V HA 0.148 4.268 4.120 -0.000 0.000 0.264 120 V C 0.918 176.721 176.094 -0.485 0.000 1.049 120 V CA -0.169 61.904 62.300 -0.379 0.000 0.932 120 V CB 0.946 32.391 31.823 -0.631 0.000 1.011 120 V HN 0.234 nan 8.190 nan 0.000 0.475 121 R N 3.152 123.279 120.500 -0.621 0.000 2.153 121 R HA 0.326 4.666 4.340 -0.000 0.000 0.218 121 R C 0.932 176.876 176.300 -0.594 0.000 1.072 121 R CA 0.777 56.411 56.100 -0.777 0.000 0.990 121 R CB 0.303 29.728 30.300 -1.458 0.000 0.889 121 R HN 0.822 nan 8.270 nan 0.000 0.452 122 G N -0.038 108.542 108.800 -0.367 0.000 2.387 122 G HA2 0.379 4.339 3.960 -0.000 0.000 0.294 122 G HA3 0.379 4.339 3.960 -0.000 0.000 0.294 122 G C -2.501 172.627 174.900 0.380 0.000 1.509 122 G CA -0.749 44.464 45.100 0.187 0.000 0.806 122 G HN -0.051 nan 8.290 nan 0.000 0.546 123 L N 1.066 122.679 121.223 0.649 0.000 2.446 123 L HA 0.868 5.208 4.340 -0.000 0.000 0.268 123 L C -0.039 177.097 176.870 0.442 0.000 0.975 123 L CA -1.161 53.935 54.840 0.427 0.000 0.848 123 L CB 0.899 43.133 42.059 0.293 0.000 1.225 123 L HN 1.292 nan 8.230 nan 0.000 0.410 124 A N 5.742 128.722 122.820 0.265 0.000 2.304 124 A HA 0.879 5.199 4.320 -0.000 0.000 0.323 124 A C -0.975 176.846 177.584 0.395 0.000 1.195 124 A CA -0.390 51.708 52.037 0.100 0.000 0.826 124 A CB 0.394 19.319 19.000 -0.124 0.000 1.184 124 A HN 0.750 nan 8.150 nan 0.000 0.496 125 F N 0.320 120.354 119.950 0.140 0.000 2.711 125 F HA 0.864 5.391 4.527 -0.000 0.000 0.313 125 F C -0.841 175.141 175.800 0.304 0.000 1.141 125 F CA -1.302 56.825 58.000 0.210 0.000 0.941 125 F CB 1.679 40.789 39.000 0.184 0.000 1.349 125 F HN 0.716 nan 8.300 nan 0.000 0.464 126 M N 0.073 119.876 119.600 0.340 0.000 2.562 126 M HA 0.440 4.920 4.480 -0.000 0.000 0.281 126 M C -1.296 175.125 176.300 0.202 0.000 1.195 126 M CA -0.698 54.721 55.300 0.200 0.000 0.888 126 M CB 2.221 34.909 32.600 0.147 0.000 1.731 126 M HN 0.770 nan 8.290 nan 0.000 0.493 127 E N 1.816 122.056 120.200 0.067 0.000 2.210 127 E HA -0.182 4.168 4.350 -0.000 0.000 0.201 127 E C -1.318 175.276 176.600 -0.011 0.000 1.339 127 E CA 1.154 57.502 56.400 -0.086 0.000 0.699 127 E CB -1.680 27.882 29.700 -0.229 0.000 1.126 127 E HN 0.606 nan 8.360 nan 0.000 0.355 128 F N -1.609 118.389 119.950 0.081 0.000 2.380 128 F HA 0.667 5.194 4.527 -0.000 0.000 0.321 128 F C 0.767 176.579 175.800 0.018 0.000 1.103 128 F CA -1.384 56.694 58.000 0.129 0.000 1.067 128 F CB 0.692 39.985 39.000 0.488 0.000 1.265 128 F HN -0.066 nan 8.300 nan 0.000 0.517 129 I N 2.258 122.935 120.570 0.178 0.000 2.385 129 I HA 0.459 4.629 4.170 -0.000 0.000 0.294 129 I C -0.162 176.105 176.117 0.251 0.000 0.988 129 I CA -0.743 60.511 61.300 -0.076 0.000 1.265 129 I CB 1.368 39.061 38.000 -0.513 0.000 1.388 129 I HN 0.799 nan 8.210 nan 0.000 0.480 130 R N 5.205 125.661 120.500 -0.072 0.000 2.774 130 R HA 0.643 4.983 4.340 -0.000 0.000 0.272 130 R C -3.113 172.950 176.300 -0.395 0.000 1.000 130 R CA -2.111 53.796 56.100 -0.321 0.000 0.906 130 R CB 1.062 31.087 30.300 -0.459 0.000 1.227 130 R HN 0.119 nan 8.270 nan 0.000 0.468 131 P HA 0.021 nan 4.420 nan 0.000 0.264 131 P C -0.909 176.185 177.300 -0.344 0.000 1.193 131 P CA 0.404 63.138 63.100 -0.609 0.000 0.763 131 P CB 0.429 31.679 31.700 -0.749 0.000 0.810 132 M N 6.272 125.770 119.600 -0.170 0.000 2.006 132 M HA 0.256 4.736 4.480 -0.000 0.000 0.314 132 M C -1.808 174.523 176.300 0.052 0.000 0.926 132 M CA -1.876 53.367 55.300 -0.095 0.000 0.906 132 M CB 2.202 34.715 32.600 -0.145 0.000 1.422 132 M HN 0.175 nan 8.290 nan 0.000 0.397 133 P HA -0.102 nan 4.420 nan 0.000 0.218 133 P C 0.310 177.603 177.300 -0.012 0.000 1.148 133 P CA 1.264 64.408 63.100 0.073 0.000 0.822 133 P CB 0.071 31.792 31.700 0.035 0.000 0.784 134 T N -6.971 107.568 114.554 -0.025 0.000 2.901 134 T HA 0.269 4.619 4.350 -0.000 0.000 0.293 134 T C 0.081 174.778 174.700 -0.006 0.000 1.084 134 T CA -0.825 61.279 62.100 0.007 0.000 1.008 134 T CB 0.373 69.276 68.868 0.058 0.000 1.170 134 T HN -0.081 nan 8.240 nan 0.000 0.509 135 W N 0.607 121.935 121.300 0.047 0.000 2.387 135 W HA -0.039 4.621 4.660 -0.000 0.000 0.272 135 W C 2.442 179.023 176.519 0.103 0.000 1.224 135 W CA 0.562 57.947 57.345 0.067 0.000 1.210 135 W CB -0.113 29.364 29.460 0.028 0.000 1.125 135 W HN 0.631 nan 8.180 nan 0.000 0.572 136 Q N -0.306 119.651 119.800 0.262 0.000 2.364 136 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 136 Q C 1.033 177.144 176.000 0.184 0.000 0.977 136 Q CA 1.195 57.120 55.803 0.204 0.000 0.885 136 Q CB -0.481 28.348 28.738 0.152 0.000 0.941 136 Q HN 0.452 nan 8.270 nan 0.000 0.464 137 D N -0.747 119.708 120.400 0.092 0.000 2.350 137 D HA -0.010 4.630 4.640 -0.000 0.000 0.213 137 D C -0.133 176.148 176.300 -0.032 0.000 1.031 137 D CA -0.058 53.925 54.000 -0.029 0.000 0.861 137 D CB 0.059 40.779 40.800 -0.133 0.000 0.926 137 D HN 0.096 nan 8.370 nan 0.000 0.520 138 F N 2.433 122.335 119.950 -0.080 0.000 2.445 138 F HA 0.105 4.632 4.527 -0.000 0.000 0.359 138 F C 1.035 176.861 175.800 0.044 0.000 1.101 138 F CA -0.260 57.684 58.000 -0.093 0.000 1.177 138 F CB 0.069 39.014 39.000 -0.092 0.000 1.110 138 F HN 0.093 nan 8.300 nan 0.000 0.522 139 H N 4.723 123.366 119.070 -0.712 0.000 2.748 139 H HA -0.266 4.290 4.556 -0.000 0.000 0.322 139 H C -0.325 174.880 175.328 -0.206 0.000 1.208 139 H CA 0.758 56.525 56.048 -0.468 0.000 1.151 139 H CB -1.422 28.125 29.762 -0.358 0.000 1.505 139 H HN 0.769 nan 8.280 nan 0.000 0.429 140 H N 0.880 119.841 119.070 -0.181 0.000 2.886 140 H HA 0.347 4.903 4.556 -0.000 0.000 0.329 140 H C 0.049 175.333 175.328 -0.072 0.000 1.044 140 H CA 1.518 57.494 56.048 -0.119 0.000 1.456 140 H CB 0.853 30.477 29.762 -0.230 0.000 1.464 140 H HN 0.486 nan 8.280 nan 0.000 0.573 141 T N 2.988 117.151 114.554 -0.652 0.000 2.932 141 T HA 0.122 4.472 4.350 -0.000 0.000 0.318 141 T C 0.289 174.704 174.700 -0.475 0.000 1.265 141 T CA -0.705 61.143 62.100 -0.420 0.000 1.036 141 T CB 1.632 70.436 68.868 -0.107 0.000 1.209 141 T HN 0.798 nan 8.240 nan 0.000 0.484 142 E N 1.862 121.918 120.200 -0.241 0.000 2.481 142 E HA 0.337 4.687 4.350 -0.000 0.000 0.198 142 E C -0.271 176.292 176.600 -0.061 0.000 1.027 142 E CA -0.004 56.324 56.400 -0.120 0.000 0.900 142 E CB 0.518 30.208 29.700 -0.017 0.000 0.993 142 E HN 0.452 nan 8.360 nan 0.000 0.482 143 V N 1.732 121.613 119.914 -0.056 0.000 2.385 143 V HA 0.193 4.313 4.120 -0.000 0.000 0.269 143 V C 1.289 177.367 176.094 -0.027 0.000 1.043 143 V CA 0.241 62.526 62.300 -0.024 0.000 0.906 143 V CB 0.951 32.770 31.823 -0.005 0.000 0.995 143 V HN 0.318 nan 8.190 nan 0.000 0.467 144 A N 3.653 126.459 122.820 -0.024 0.000 1.927 144 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 144 A C 2.029 179.592 177.584 -0.035 0.000 1.185 144 A CA 1.976 53.996 52.037 -0.029 0.000 0.639 144 A CB -0.342 18.645 19.000 -0.023 0.000 0.820 144 A HN 0.864 nan 8.150 nan 0.000 0.451 145 E N -0.809 119.377 120.200 -0.023 0.000 2.478 145 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 145 E C 0.932 177.514 176.600 -0.029 0.000 1.046 145 E CA 0.564 56.947 56.400 -0.028 0.000 0.870 145 E CB 0.086 29.785 29.700 -0.003 0.000 0.818 145 E HN 0.570 nan 8.360 nan 0.000 0.527 146 E N -0.262 119.936 120.200 -0.004 0.000 2.476 146 E HA -0.023 4.327 4.350 -0.000 0.000 0.199 146 E C 1.688 178.273 176.600 -0.024 0.000 1.021 146 E CA 0.026 56.453 56.400 0.045 0.000 0.907 146 E CB 0.364 30.119 29.700 0.091 0.000 0.974 146 E HN 0.229 nan 8.360 nan 0.000 0.489 147 Q N 0.864 120.624 119.800 -0.066 0.000 2.124 147 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 147 Q C 1.283 177.220 176.000 -0.105 0.000 0.977 147 Q CA 1.162 56.918 55.803 -0.079 0.000 0.850 147 Q CB -0.164 28.533 28.738 -0.067 0.000 0.901 147 Q HN 0.272 nan 8.270 nan 0.000 0.429 148 D N -0.326 119.983 120.400 -0.151 0.000 2.144 148 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 148 D C 1.861 178.067 176.300 -0.158 0.000 0.978 148 D CA 0.858 54.756 54.000 -0.170 0.000 0.833 148 D CB -0.183 40.486 40.800 -0.219 0.000 0.961 148 D HN 0.328 nan 8.370 nan 0.000 0.470 149 H N 0.587 119.584 119.070 -0.122 0.000 2.321 149 H HA 0.017 4.573 4.556 -0.000 0.000 0.300 149 H C 2.083 177.194 175.328 -0.361 0.000 1.087 149 H CA 1.331 57.274 56.048 -0.175 0.000 1.319 149 H CB -0.470 29.215 29.762 -0.128 0.000 1.379 149 H HN 0.106 nan 8.280 nan 0.000 0.501 150 A N 1.125 123.749 122.820 -0.328 0.000 1.877 150 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 150 A C 2.340 179.813 177.584 -0.184 0.000 1.186 150 A CA 1.766 53.482 52.037 -0.535 0.000 0.620 150 A CB -0.413 18.451 19.000 -0.227 0.000 0.822 150 A HN 0.472 nan 8.150 nan 0.000 0.443 151 E N -0.237 119.906 120.200 -0.096 0.000 2.110 151 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 151 E C 2.245 178.822 176.600 -0.038 0.000 0.988 151 E CA 0.928 57.303 56.400 -0.041 0.000 0.804 151 E CB -0.280 29.389 29.700 -0.052 0.000 0.745 151 E HN 0.628 nan 8.360 nan 0.000 0.458 152 A N 1.404 124.197 122.820 -0.046 0.000 1.898 152 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 152 A C 2.384 179.980 177.584 0.019 0.000 1.181 152 A CA 1.561 53.583 52.037 -0.024 0.000 0.620 152 A CB -0.634 18.365 19.000 -0.002 0.000 0.819 152 A HN 0.294 nan 8.150 nan 0.000 0.442 153 A N 0.055 122.908 122.820 0.056 0.000 1.877 153 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 153 A C 2.234 180.041 177.584 0.371 0.000 1.186 153 A CA 1.615 53.804 52.037 0.255 0.000 0.620 153 A CB -0.511 18.625 19.000 0.227 0.000 0.822 153 A HN 0.557 nan 8.150 nan 0.000 0.443 154 R N -0.492 120.181 120.500 0.288 0.000 2.091 154 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 154 R C 2.472 178.683 176.300 -0.149 0.000 1.136 154 R CA 1.316 57.525 56.100 0.182 0.000 0.959 154 R CB -0.522 29.890 30.300 0.186 0.000 0.856 154 R HN 0.526 nan 8.270 nan 0.000 0.437 155 A N 0.983 123.726 122.820 -0.129 0.000 1.902 155 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 155 A C 2.412 179.845 177.584 -0.251 0.000 1.181 155 A CA 1.809 53.716 52.037 -0.217 0.000 0.623 155 A CB -0.723 18.184 19.000 -0.154 0.000 0.818 155 A HN 0.264 nan 8.150 nan 0.000 0.443 156 V N -4.112 115.668 119.914 -0.223 0.000 2.453 156 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 156 V C 2.212 177.836 176.094 -0.783 0.000 1.048 156 V CA 1.824 63.822 62.300 -0.503 0.000 1.049 156 V CB -1.241 30.272 31.823 -0.517 0.000 0.672 156 V HN 0.318 nan 8.190 nan 0.000 0.457 157 F N 1.135 120.815 119.950 -0.450 0.000 2.234 157 F HA 0.107 4.634 4.527 -0.000 0.000 0.299 157 F C 2.710 178.465 175.800 -0.076 0.000 1.087 157 F CA 1.566 59.444 58.000 -0.203 0.000 1.340 157 F CB -0.417 38.514 39.000 -0.115 0.000 1.031 157 F HN 0.030 nan 8.300 nan 0.000 0.500 158 R N 0.375 120.751 120.500 -0.206 0.000 2.091 158 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 158 R C 2.095 178.320 176.300 -0.125 0.000 1.136 158 R CA 1.482 57.392 56.100 -0.317 0.000 0.959 158 R CB -0.332 29.582 30.300 -0.643 0.000 0.856 158 R HN 0.272 nan 8.270 nan 0.000 0.437 159 K N -0.176 120.105 120.400 -0.198 0.000 2.025 159 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 159 K C 1.945 178.568 176.600 0.039 0.000 1.049 159 K CA 1.186 57.400 56.287 -0.122 0.000 0.933 159 K CB -0.195 32.187 32.500 -0.195 0.000 0.714 159 K HN 0.035 nan 8.250 nan 0.000 0.438 160 F N 1.620 121.548 119.950 -0.035 0.000 2.154 160 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 160 F C 2.087 177.919 175.800 0.053 0.000 1.087 160 F CA 1.291 59.283 58.000 -0.013 0.000 1.274 160 F CB -0.617 38.341 39.000 -0.070 0.000 1.009 160 F HN -0.026 nan 8.300 nan 0.000 0.485 161 R N -1.017 119.655 120.500 0.287 0.000 2.299 161 R HA 0.047 4.387 4.340 -0.000 0.000 0.197 161 R C 0.308 176.704 176.300 0.160 0.000 0.971 161 R CA 0.361 56.606 56.100 0.243 0.000 1.030 161 R CB -0.352 30.136 30.300 0.313 0.000 0.932 161 R HN 0.036 nan 8.270 nan 0.000 0.477 162 T N 3.272 117.896 114.554 0.116 0.000 2.761 162 T HA 0.188 4.538 4.350 -0.000 0.000 0.296 162 T C -2.404 172.337 174.700 0.068 0.000 0.934 162 T CA -1.432 60.712 62.100 0.072 0.000 1.091 162 T CB 1.397 70.284 68.868 0.032 0.000 0.896 162 T HN -0.112 nan 8.240 nan 0.000 0.515 163 P HA 0.193 nan 4.420 nan 0.000 0.265 163 P C 1.170 178.492 177.300 0.037 0.000 1.193 163 P CA 0.844 63.973 63.100 0.049 0.000 0.765 163 P CB 0.397 32.123 31.700 0.044 0.000 0.823 164 G N 2.373 111.193 108.800 0.032 0.000 2.363 164 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.238 164 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.238 164 G C 1.149 176.065 174.900 0.027 0.000 1.062 164 G CA 0.590 45.704 45.100 0.024 0.000 0.629 164 G HN 0.565 nan 8.290 nan 0.000 0.514 165 E N 0.376 120.597 120.200 0.036 0.000 2.127 165 E HA 0.247 4.597 4.350 -0.000 0.000 0.191 165 E C 2.615 179.256 176.600 0.069 0.000 0.964 165 E CA 1.021 57.445 56.400 0.039 0.000 0.832 165 E CB -0.548 29.169 29.700 0.027 0.000 0.790 165 E HN 0.491 nan 8.360 nan 0.000 0.465 166 G N 0.682 109.540 108.800 0.097 0.000 2.462 166 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 166 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 166 G C 1.248 176.192 174.900 0.073 0.000 1.121 166 G CA 0.916 46.105 45.100 0.149 0.000 0.758 166 G HN 0.209 nan 8.290 nan 0.000 0.559 167 E N 0.785 121.008 120.200 0.038 0.000 2.038 167 E HA -0.024 4.325 4.350 -0.000 0.000 0.195 167 E C 2.858 179.462 176.600 0.006 0.000 1.000 167 E CA 1.366 57.770 56.400 0.006 0.000 0.803 167 E CB -0.482 29.222 29.700 0.005 0.000 0.750 167 E HN 0.350 nan 8.360 nan 0.000 0.448 168 A N 0.117 122.949 122.820 0.021 0.000 1.933 168 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 168 A C 2.139 179.740 177.584 0.029 0.000 1.175 168 A CA 1.787 53.835 52.037 0.019 0.000 0.628 168 A CB -0.473 18.539 19.000 0.020 0.000 0.814 168 A HN 0.195 nan 8.150 nan 0.000 0.444 169 M N -1.118 118.519 119.600 0.061 0.000 2.098 169 M HA 0.053 4.533 4.480 -0.000 0.000 0.262 169 M C 2.038 178.361 176.300 0.040 0.000 1.072 169 M CA 1.508 56.867 55.300 0.099 0.000 1.133 169 M CB -0.334 32.413 32.600 0.245 0.000 1.344 169 M HN 0.323 nan 8.290 nan 0.000 0.414 170 I N -0.272 120.283 120.570 -0.026 0.000 2.494 170 I HA -0.137 4.033 4.170 -0.000 0.000 0.250 170 I C 2.107 178.156 176.117 -0.113 0.000 1.112 170 I CA 0.746 61.971 61.300 -0.125 0.000 1.438 170 I CB -0.056 37.790 38.000 -0.257 0.000 1.111 170 I HN 0.230 nan 8.210 nan 0.000 0.431 171 L N -0.126 121.046 121.223 -0.085 0.000 2.102 171 L HA -0.047 4.293 4.340 -0.000 0.000 0.202 171 L C 2.531 179.374 176.870 -0.046 0.000 1.076 171 L CA 0.982 55.774 54.840 -0.080 0.000 0.761 171 L CB -0.529 41.490 42.059 -0.065 0.000 0.921 171 L HN 0.155 nan 8.230 nan 0.000 0.444 172 E N 0.639 120.824 120.200 -0.025 0.000 2.042 172 E HA -0.032 4.318 4.350 -0.000 0.000 0.189 172 E C 2.174 178.771 176.600 -0.006 0.000 0.974 172 E CA 1.307 57.700 56.400 -0.011 0.000 0.806 172 E CB -0.124 29.573 29.700 -0.004 0.000 0.769 172 E HN 0.350 nan 8.360 nan 0.000 0.451 173 A N 1.109 123.929 122.820 0.000 0.000 2.169 173 A HA -0.050 4.270 4.320 -0.000 0.000 0.212 173 A C 0.800 178.387 177.584 0.005 0.000 1.153 173 A CA 0.637 52.679 52.037 0.008 0.000 0.756 173 A CB -0.363 18.649 19.000 0.020 0.000 0.813 173 A HN 0.278 nan 8.150 nan 0.000 0.471 174 N N -2.219 116.474 118.700 -0.013 0.000 2.740 174 N HA -0.236 4.504 4.740 -0.000 0.000 0.248 174 N C 0.706 176.215 175.510 -0.003 0.000 1.062 174 N CA 1.120 54.156 53.050 -0.023 0.000 0.704 174 N CB -1.476 37.009 38.487 -0.003 0.000 0.968 174 N HN 0.564 nan 8.380 nan 0.000 0.547 175 A N -0.879 121.945 122.820 0.006 0.000 2.015 175 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 175 A C 1.938 179.529 177.584 0.012 0.000 1.163 175 A CA 1.304 53.361 52.037 0.032 0.000 0.646 175 A CB -0.558 18.503 19.000 0.102 0.000 0.806 175 A HN 0.452 nan 8.150 nan 0.000 0.448 176 F N -0.279 119.575 119.950 -0.160 0.000 2.206 176 F HA -0.107 4.419 4.527 -0.000 0.000 0.298 176 F C 2.266 178.025 175.800 -0.068 0.000 1.090 176 F CA 1.585 59.496 58.000 -0.148 0.000 1.323 176 F CB 0.205 39.040 39.000 -0.275 0.000 1.028 176 F HN 0.063 nan 8.300 nan 0.000 0.492 177 V N -0.553 119.430 119.914 0.115 0.000 2.346 177 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 177 V C 2.023 178.132 176.094 0.025 0.000 1.037 177 V CA 1.637 63.981 62.300 0.073 0.000 1.029 177 V CB -0.402 31.479 31.823 0.096 0.000 0.663 177 V HN 0.196 nan 8.190 nan 0.000 0.454 178 E N -0.179 120.035 120.200 0.024 0.000 2.299 178 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 178 E C 2.142 178.743 176.600 0.002 0.000 0.998 178 E CA 0.629 57.038 56.400 0.016 0.000 0.851 178 E CB 0.269 29.982 29.700 0.022 0.000 0.795 178 E HN 0.583 nan 8.360 nan 0.000 0.492 179 R N -0.626 119.871 120.500 -0.006 0.000 2.306 179 R HA 0.159 4.499 4.340 -0.000 0.000 0.183 179 R C 2.365 178.652 176.300 -0.021 0.000 0.937 179 R CA 0.254 56.350 56.100 -0.006 0.000 1.118 179 R CB -0.075 30.231 30.300 0.010 0.000 1.224 179 R HN -0.118 nan 8.270 nan 0.000 0.597 180 V N 2.470 122.338 119.914 -0.077 0.000 2.343 180 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 180 V C 2.255 178.366 176.094 0.028 0.000 1.051 180 V CA 1.751 63.984 62.300 -0.113 0.000 1.036 180 V CB -0.449 31.034 31.823 -0.567 0.000 0.654 180 V HN 0.195 nan 8.190 nan 0.000 0.451 181 L N 1.303 122.503 121.223 -0.038 0.000 1.976 181 L HA -0.047 4.292 4.340 -0.000 0.000 0.209 181 L C -0.179 176.596 176.870 -0.158 0.000 1.071 181 L CA 2.525 57.239 54.840 -0.211 0.000 0.746 181 L CB -1.907 39.920 42.059 -0.386 0.000 0.890 181 L HN 0.253 nan 8.230 nan 0.000 0.432 182 P HA -0.051 nan 4.420 nan 0.000 0.220 182 P C 1.530 178.838 177.300 0.013 0.000 1.148 182 P CA 1.618 64.690 63.100 -0.047 0.000 0.803 182 P CB -0.422 31.261 31.700 -0.028 0.000 0.782 183 G N -0.429 108.392 108.800 0.036 0.000 2.535 183 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 183 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 183 G C 1.304 176.264 174.900 0.100 0.000 1.122 183 G CA 0.751 45.884 45.100 0.055 0.000 0.769 183 G HN 0.425 nan 8.290 nan 0.000 0.549 184 G N -0.290 108.631 108.800 0.202 0.000 3.575 184 G HA2 0.485 4.445 3.960 -0.000 0.000 0.273 184 G HA3 0.485 4.445 3.960 -0.000 0.000 0.273 184 G C -0.065 174.991 174.900 0.261 0.000 1.053 184 G CA -0.374 44.906 45.100 0.299 0.000 0.803 184 G HN 0.316 nan 8.290 nan 0.000 0.528 185 I N 0.340 120.988 120.570 0.130 0.000 2.499 185 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 185 I C 1.053 177.184 176.117 0.023 0.000 1.048 185 I CA -0.815 60.524 61.300 0.064 0.000 1.062 185 I CB 2.501 40.509 38.000 0.013 0.000 1.238 185 I HN -0.194 nan 8.210 nan 0.000 0.426 186 V N 4.825 124.741 119.914 0.003 0.000 2.323 186 V HA -0.102 4.018 4.120 -0.000 0.000 0.244 186 V C 1.455 177.539 176.094 -0.016 0.000 1.041 186 V CA 1.297 63.593 62.300 -0.007 0.000 1.025 186 V CB -0.607 31.209 31.823 -0.011 0.000 0.656 186 V HN 0.818 nan 8.190 nan 0.000 0.451 187 R N 1.802 122.283 120.500 -0.032 0.000 2.726 187 R HA 0.216 4.556 4.340 -0.000 0.000 0.272 187 R C 0.104 176.395 176.300 -0.014 0.000 1.097 187 R CA -0.479 55.605 56.100 -0.028 0.000 1.198 187 R CB 0.545 30.819 30.300 -0.044 0.000 1.114 187 R HN 0.169 nan 8.270 nan 0.000 0.550 188 K N 2.325 122.720 120.400 -0.008 0.000 2.234 188 K HA 0.219 4.539 4.320 -0.000 0.000 0.277 188 K C -0.429 176.174 176.600 0.005 0.000 1.038 188 K CA -0.543 55.744 56.287 -0.000 0.000 0.888 188 K CB 0.810 33.312 32.500 0.003 0.000 1.091 188 K HN 0.513 nan 8.250 nan 0.000 0.467 189 L N 3.307 124.540 121.223 0.016 0.000 2.490 189 L HA 0.092 4.432 4.340 -0.000 0.000 0.274 189 L C 1.230 178.119 176.870 0.032 0.000 1.201 189 L CA -0.200 54.660 54.840 0.035 0.000 0.869 189 L CB 0.352 42.457 42.059 0.077 0.000 1.123 189 L HN 0.805 nan 8.230 nan 0.000 0.484 190 G N 1.309 110.125 108.800 0.028 0.000 2.614 190 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.239 190 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.239 190 G C 0.487 175.406 174.900 0.032 0.000 1.240 190 G CA -0.466 44.647 45.100 0.023 0.000 0.842 190 G HN 0.770 nan 8.290 nan 0.000 0.584 191 D N 0.217 120.630 120.400 0.022 0.000 2.133 191 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 191 D C 2.454 178.764 176.300 0.018 0.000 0.997 191 D CA 1.527 55.540 54.000 0.021 0.000 0.840 191 D CB 0.075 40.882 40.800 0.011 0.000 0.947 191 D HN 0.690 nan 8.370 nan 0.000 0.452 192 E N 1.324 121.531 120.200 0.011 0.000 2.268 192 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 192 E C 1.430 178.039 176.600 0.015 0.000 0.995 192 E CA 0.888 57.288 56.400 0.001 0.000 0.836 192 E CB -0.445 29.254 29.700 -0.001 0.000 0.763 192 E HN 0.414 nan 8.360 nan 0.000 0.491 193 E N -0.225 120.006 120.200 0.051 0.000 2.170 193 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 193 E C 1.893 178.598 176.600 0.175 0.000 0.981 193 E CA 0.893 57.362 56.400 0.115 0.000 0.830 193 E CB -0.101 29.652 29.700 0.090 0.000 0.775 193 E HN 0.155 nan 8.360 nan 0.000 0.470 194 M N 0.909 120.591 119.600 0.137 0.000 2.236 194 M HA 0.089 4.569 4.480 -0.000 0.000 0.266 194 M C 2.042 178.400 176.300 0.098 0.000 1.070 194 M CA 1.117 56.536 55.300 0.200 0.000 1.137 194 M CB -0.110 32.571 32.600 0.135 0.000 1.378 194 M HN 0.038 nan 8.290 nan 0.000 0.426 195 A N 0.919 123.739 122.820 -0.001 0.000 1.892 195 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 195 A C -0.396 177.098 177.584 -0.150 0.000 1.188 195 A CA 1.927 53.931 52.037 -0.055 0.000 0.631 195 A CB -2.307 16.656 19.000 -0.062 0.000 0.822 195 A HN 0.486 nan 8.150 nan 0.000 0.447 196 P HA -0.061 nan 4.420 nan 0.000 0.230 196 P C 0.505 177.530 177.300 -0.458 0.000 1.158 196 P CA 0.691 63.457 63.100 -0.557 0.000 0.769 196 P CB -0.124 30.913 31.700 -1.104 0.000 0.807 197 Y N -0.341 119.850 120.300 -0.182 0.000 2.395 197 Y HA 0.015 4.565 4.550 -0.000 0.000 0.293 197 Y C 2.313 178.238 175.900 0.041 0.000 1.123 197 Y CA 0.896 58.988 58.100 -0.013 0.000 1.227 197 Y CB -0.407 38.084 38.460 0.052 0.000 1.012 197 Y HN -0.093 nan 8.280 nan 0.000 0.552 198 R N -0.914 119.667 120.500 0.135 0.000 2.140 198 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 198 R C 2.258 178.573 176.300 0.024 0.000 1.059 198 R CA 1.426 57.597 56.100 0.118 0.000 1.000 198 R CB -0.561 29.784 30.300 0.075 0.000 0.910 198 R HN 0.378 nan 8.270 nan 0.000 0.455 199 T N -0.467 114.044 114.554 -0.071 0.000 2.833 199 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 199 T C -1.014 173.562 174.700 -0.207 0.000 1.054 199 T CA 0.579 62.607 62.100 -0.120 0.000 1.135 199 T CB -1.048 67.741 68.868 -0.131 0.000 0.869 199 T HN 0.100 nan 8.240 nan 0.000 0.466 200 P HA 0.128 nan 4.420 nan 0.000 0.230 200 P C -0.146 176.697 177.300 -0.762 0.000 1.158 200 P CA 0.570 63.259 63.100 -0.686 0.000 0.769 200 P CB -0.177 30.856 31.700 -1.111 0.000 0.807 201 F N -0.724 119.186 119.950 -0.067 0.000 2.597 201 F HA 0.314 4.841 4.527 -0.000 0.000 0.336 201 F C -1.573 174.192 175.800 -0.059 0.000 1.432 201 F CA -2.439 55.512 58.000 -0.082 0.000 1.120 201 F CB 0.527 39.481 39.000 -0.077 0.000 1.253 201 F HN -0.049 nan 8.300 nan 0.000 0.546 202 P HA -0.009 nan 4.420 nan 0.000 0.225 202 P C 0.433 177.751 177.300 0.030 0.000 1.156 202 P CA 1.014 64.132 63.100 0.030 0.000 0.787 202 P CB 0.364 32.060 31.700 -0.007 0.000 0.802 203 T N -5.878 108.696 114.554 0.033 0.000 2.916 203 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 203 T C -2.438 172.265 174.700 0.006 0.000 1.064 203 T CA -2.277 59.831 62.100 0.013 0.000 1.011 203 T CB 1.975 70.844 68.868 0.001 0.000 1.152 203 T HN -0.355 nan 8.240 nan 0.000 0.510 204 P HA -0.089 nan 4.420 nan 0.000 0.215 204 P C 1.555 178.831 177.300 -0.041 0.000 1.153 204 P CA 0.994 64.076 63.100 -0.029 0.000 0.853 204 P CB 0.116 31.803 31.700 -0.023 0.000 0.788 205 E N -0.264 119.920 120.200 -0.028 0.000 2.118 205 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 205 E C 2.067 178.639 176.600 -0.048 0.000 0.992 205 E CA 1.772 58.153 56.400 -0.032 0.000 0.804 205 E CB -0.946 28.744 29.700 -0.017 0.000 0.741 205 E HN 0.352 nan 8.360 nan 0.000 0.458 206 S N 0.276 115.962 115.700 -0.023 0.000 2.474 206 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 206 S C 1.711 176.320 174.600 0.015 0.000 0.997 206 S CA 0.465 58.666 58.200 0.002 0.000 0.949 206 S CB -0.134 63.100 63.200 0.055 0.000 0.766 206 S HN 0.137 nan 8.310 nan 0.000 0.517 207 R N 0.719 121.166 120.500 -0.088 0.000 2.310 207 R HA 0.301 4.641 4.340 -0.000 0.000 0.202 207 R C 2.252 178.343 176.300 -0.349 0.000 0.933 207 R CA -0.002 55.917 56.100 -0.303 0.000 1.054 207 R CB -0.185 29.945 30.300 -0.283 0.000 0.985 207 R HN 0.444 nan 8.270 nan 0.000 0.489 208 R N 1.781 122.115 120.500 -0.276 0.000 2.113 208 R HA -0.136 4.204 4.340 -0.000 0.000 0.244 208 R C -0.917 175.156 176.300 -0.378 0.000 1.142 208 R CA 1.741 57.686 56.100 -0.258 0.000 0.953 208 R CB -0.797 29.407 30.300 -0.159 0.000 0.860 208 R HN 0.115 nan 8.270 nan 0.000 0.438 209 P HA -0.050 nan 4.420 nan 0.000 0.221 209 P C 1.346 178.426 177.300 -0.367 0.000 1.150 209 P CA 0.803 63.503 63.100 -0.668 0.000 0.800 209 P CB 0.048 31.065 31.700 -1.138 0.000 0.787 210 V N -0.310 119.317 119.914 -0.478 0.000 2.427 210 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 210 V C 2.317 178.177 176.094 -0.390 0.000 1.051 210 V CA 1.417 63.462 62.300 -0.426 0.000 1.048 210 V CB -1.171 30.238 31.823 -0.690 0.000 0.666 210 V HN 0.067 nan 8.190 nan 0.000 0.456 211 L N 0.953 121.987 121.223 -0.315 0.000 2.109 211 L HA 0.092 4.432 4.340 -0.000 0.000 0.207 211 L C 2.422 179.225 176.870 -0.112 0.000 1.086 211 L CA 2.068 56.780 54.840 -0.213 0.000 0.760 211 L CB -0.885 41.079 42.059 -0.158 0.000 0.910 211 L HN 0.182 nan 8.230 nan 0.000 0.437 212 A N -0.775 121.969 122.820 -0.127 0.000 1.902 212 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 212 A C 2.119 179.682 177.584 -0.034 0.000 1.181 212 A CA 1.813 53.799 52.037 -0.084 0.000 0.623 212 A CB -1.023 17.904 19.000 -0.123 0.000 0.818 212 A HN 0.435 nan 8.150 nan 0.000 0.443 213 F N 0.590 120.466 119.950 -0.123 0.000 2.095 213 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 213 F C -0.259 175.608 175.800 0.111 0.000 1.104 213 F CA 1.534 59.399 58.000 -0.225 0.000 1.232 213 F CB -1.367 37.448 39.000 -0.309 0.000 0.987 213 F HN 0.221 nan 8.300 nan 0.000 0.475 214 P HA -0.144 nan 4.420 nan 0.000 0.220 214 P C 1.191 178.759 177.300 0.445 0.000 1.148 214 P CA 1.505 64.946 63.100 0.569 0.000 0.803 214 P CB -0.212 31.817 31.700 0.548 0.000 0.782 215 R N -0.216 120.459 120.500 0.292 0.000 2.307 215 R HA 0.006 4.346 4.340 -0.000 0.000 0.199 215 R C 1.671 178.100 176.300 0.215 0.000 1.000 215 R CA 0.562 56.798 56.100 0.227 0.000 1.023 215 R CB -0.161 30.227 30.300 0.146 0.000 0.908 215 R HN 0.223 nan 8.270 nan 0.000 0.473 216 E N 0.387 120.746 120.200 0.265 0.000 2.452 216 E HA 0.065 4.415 4.350 -0.000 0.000 0.197 216 E C 0.256 177.135 176.600 0.464 0.000 1.022 216 E CA 0.046 56.600 56.400 0.256 0.000 0.890 216 E CB 0.335 30.056 29.700 0.036 0.000 0.918 216 E HN 0.281 nan 8.360 nan 0.000 0.496 217 L N 4.056 125.607 121.223 0.547 0.000 2.525 217 L HA 0.017 4.357 4.340 -0.000 0.000 0.278 217 L C -1.883 175.087 176.870 0.166 0.000 1.218 217 L CA -1.013 54.056 54.840 0.382 0.000 0.878 217 L CB 0.042 42.266 42.059 0.275 0.000 1.127 217 L HN -0.184 nan 8.230 nan 0.000 0.492 218 P HA 0.243 nan 4.420 nan 0.000 0.256 218 P C -0.757 176.620 177.300 0.128 0.000 1.689 218 P CA 0.189 63.351 63.100 0.102 0.000 1.124 218 P CB -0.025 31.556 31.700 -0.199 0.000 1.766 219 I N 1.629 122.244 120.570 0.075 0.000 2.466 219 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 219 I C 0.600 176.618 176.117 -0.166 0.000 1.026 219 I CA -1.100 60.088 61.300 -0.187 0.000 1.078 219 I CB 1.916 39.508 38.000 -0.680 0.000 1.249 219 I HN 0.214 nan 8.210 nan 0.000 0.429 220 A N 4.649 127.374 122.820 -0.158 0.000 2.745 220 A HA -0.088 4.232 4.320 -0.000 0.000 0.296 220 A C 1.426 178.836 177.584 -0.290 0.000 1.500 220 A CA 1.053 52.988 52.037 -0.171 0.000 0.766 220 A CB -1.894 17.061 19.000 -0.075 0.000 1.030 220 A HN 1.964 nan 8.150 nan 0.000 0.489 221 G N -2.274 106.113 108.800 -0.689 0.000 2.179 221 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 221 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 221 G C -0.204 174.484 174.900 -0.354 0.000 0.977 221 G CA 0.957 45.493 45.100 -0.940 0.000 0.641 221 G HN 1.397 nan 8.290 nan 0.000 0.533 222 E N 0.653 120.790 120.200 -0.104 0.000 2.314 222 E HA 0.420 4.770 4.350 -0.000 0.000 0.272 222 E C -2.765 173.906 176.600 0.117 0.000 0.884 222 E CA -2.186 54.236 56.400 0.036 0.000 0.753 222 E CB 2.847 32.568 29.700 0.036 0.000 1.213 222 E HN 0.105 nan 8.360 nan 0.000 0.432 223 P HA 0.004 nan 4.420 nan 0.000 0.271 223 P C -0.014 177.383 177.300 0.162 0.000 1.216 223 P CA 0.158 63.336 63.100 0.130 0.000 0.771 223 P CB 1.272 33.048 31.700 0.127 0.000 0.864 224 A N 4.082 126.982 122.820 0.133 0.000 1.969 224 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 224 A C 1.678 179.397 177.584 0.225 0.000 1.169 224 A CA 1.854 53.980 52.037 0.148 0.000 0.635 224 A CB -0.996 18.055 19.000 0.085 0.000 0.810 224 A HN 0.593 nan 8.150 nan 0.000 0.445 225 D N 0.091 120.635 120.400 0.240 0.000 2.097 225 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 225 D C 1.720 178.258 176.300 0.396 0.000 0.984 225 D CA 1.562 55.770 54.000 0.347 0.000 0.826 225 D CB -1.102 39.967 40.800 0.449 0.000 0.973 225 D HN 0.221 nan 8.370 nan 0.000 0.460 226 V N -0.006 120.035 119.914 0.213 0.000 2.358 226 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 226 V C 2.383 178.531 176.094 0.091 0.000 1.047 226 V CA 1.502 63.823 62.300 0.034 0.000 1.035 226 V CB -0.942 30.838 31.823 -0.071 0.000 0.658 226 V HN 0.109 nan 8.190 nan 0.000 0.452 227 Y N 1.252 121.581 120.300 0.048 0.000 2.081 227 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 227 Y C 2.627 178.569 175.900 0.070 0.000 1.163 227 Y CA 2.414 60.535 58.100 0.035 0.000 1.135 227 Y CB -0.103 38.373 38.460 0.027 0.000 0.970 227 Y HN 0.344 nan 8.280 nan 0.000 0.498 228 E N -0.443 119.942 120.200 0.308 0.000 2.077 228 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 228 E C 2.358 179.080 176.600 0.203 0.000 0.989 228 E CA 0.940 57.486 56.400 0.244 0.000 0.800 228 E CB -0.367 29.472 29.700 0.233 0.000 0.746 228 E HN 0.569 nan 8.360 nan 0.000 0.452 229 A N 1.140 124.111 122.820 0.252 0.000 1.908 229 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 229 A C 2.169 179.881 177.584 0.214 0.000 1.181 229 A CA 1.189 53.406 52.037 0.301 0.000 0.627 229 A CB -0.577 18.683 19.000 0.434 0.000 0.818 229 A HN 0.145 nan 8.150 nan 0.000 0.445 230 L N -1.182 120.085 121.223 0.073 0.000 2.240 230 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 230 L C 2.773 179.693 176.870 0.083 0.000 1.106 230 L CA 0.829 55.704 54.840 0.058 0.000 0.793 230 L CB -0.546 41.456 42.059 -0.095 0.000 0.927 230 L HN 0.485 nan 8.230 nan 0.000 0.446 231 Q N -0.519 119.277 119.800 -0.007 0.000 2.061 231 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 231 Q C 2.494 178.559 176.000 0.109 0.000 0.984 231 Q CA 1.984 57.803 55.803 0.028 0.000 0.846 231 Q CB -0.189 28.577 28.738 0.046 0.000 0.902 231 Q HN 0.338 nan 8.270 nan 0.000 0.421 232 S N -0.059 115.722 115.700 0.135 0.000 2.368 232 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 232 S C 1.956 176.639 174.600 0.139 0.000 1.030 232 S CA 1.114 59.397 58.200 0.139 0.000 0.999 232 S CB -0.198 63.103 63.200 0.169 0.000 0.844 232 S HN 0.462 nan 8.310 nan 0.000 0.459 233 A N 0.997 123.931 122.820 0.188 0.000 1.902 233 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 233 A C 2.034 179.595 177.584 -0.038 0.000 1.181 233 A CA 1.471 53.603 52.037 0.159 0.000 0.623 233 A CB -1.050 18.128 19.000 0.297 0.000 0.818 233 A HN 0.725 nan 8.150 nan 0.000 0.443 234 H N -0.654 118.398 119.070 -0.030 0.000 2.389 234 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 234 H C 2.559 177.840 175.328 -0.078 0.000 1.081 234 H CA 1.393 57.371 56.048 -0.115 0.000 1.345 234 H CB -0.149 29.568 29.762 -0.075 0.000 1.393 234 H HN 0.536 nan 8.280 nan 0.000 0.520 235 A N 1.098 123.955 122.820 0.061 0.000 1.902 235 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 235 A C 2.682 180.251 177.584 -0.026 0.000 1.181 235 A CA 1.553 53.605 52.037 0.025 0.000 0.623 235 A CB -0.729 18.297 19.000 0.043 0.000 0.818 235 A HN 0.434 nan 8.150 nan 0.000 0.443 236 A N -0.494 122.313 122.820 -0.022 0.000 1.902 236 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 236 A C 2.137 179.658 177.584 -0.105 0.000 1.181 236 A CA 1.704 53.721 52.037 -0.033 0.000 0.623 236 A CB -0.629 18.382 19.000 0.018 0.000 0.818 236 A HN 0.697 nan 8.150 nan 0.000 0.443 237 L N -0.172 120.938 121.223 -0.189 0.000 2.046 237 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 237 L C 2.650 179.329 176.870 -0.318 0.000 1.077 237 L CA 2.233 56.880 54.840 -0.321 0.000 0.747 237 L CB -0.693 40.989 42.059 -0.629 0.000 0.896 237 L HN 0.336 nan 8.230 nan 0.000 0.432 238 A N -0.644 122.037 122.820 -0.232 0.000 1.933 238 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 238 A C 2.333 179.806 177.584 -0.185 0.000 1.175 238 A CA 1.675 53.590 52.037 -0.203 0.000 0.628 238 A CB -1.004 17.936 19.000 -0.100 0.000 0.814 238 A HN 0.569 nan 8.150 nan 0.000 0.444 239 A N 0.012 122.742 122.820 -0.151 0.000 2.132 239 A HA 0.307 4.627 4.320 -0.000 0.000 0.213 239 A C 1.519 179.001 177.584 -0.169 0.000 1.154 239 A CA 0.796 52.757 52.037 -0.126 0.000 0.753 239 A CB -0.708 18.246 19.000 -0.076 0.000 0.826 239 A HN 0.808 nan 8.150 nan 0.000 0.469 240 S N 0.208 115.753 115.700 -0.258 0.000 2.579 240 S HA 0.287 4.757 4.470 -0.000 0.000 0.275 240 S C 0.806 175.159 174.600 -0.412 0.000 1.345 240 S CA 0.305 58.272 58.200 -0.389 0.000 1.031 240 S CB 1.158 63.911 63.200 -0.745 0.000 0.892 240 S HN 0.785 nan 8.310 nan 0.000 0.529 241 S N 0.166 115.657 115.700 -0.349 0.000 2.603 241 S HA 0.190 4.660 4.470 -0.000 0.000 0.232 241 S C 0.204 174.706 174.600 -0.163 0.000 1.016 241 S CA -0.695 57.371 58.200 -0.223 0.000 0.976 241 S CB -0.742 62.394 63.200 -0.107 0.000 0.921 241 S HN 0.845 nan 8.310 nan 0.000 0.516 242 Y N 1.651 121.942 120.300 -0.015 0.000 2.426 242 Y HA 0.645 5.194 4.550 -0.000 0.000 0.344 242 Y C -2.950 172.985 175.900 0.058 0.000 1.256 242 Y CA -3.334 54.765 58.100 -0.002 0.000 1.451 242 Y CB -1.214 37.237 38.460 -0.015 0.000 1.342 242 Y HN -0.065 nan 8.280 nan 0.000 0.600 243 P HA 0.237 nan 4.420 nan 0.000 0.271 243 P C -1.265 176.437 177.300 0.670 0.000 1.216 243 P CA -0.299 63.019 63.100 0.364 0.000 0.776 243 P CB 0.723 32.541 31.700 0.195 0.000 0.881 244 K N 1.732 122.470 120.400 0.564 0.000 2.422 244 K HA 0.656 4.976 4.320 -0.000 0.000 0.251 244 K C -1.370 175.329 176.600 0.164 0.000 0.933 244 K CA -0.899 55.672 56.287 0.473 0.000 0.798 244 K CB 1.968 34.673 32.500 0.342 0.000 1.238 244 K HN 0.201 nan 8.250 nan 0.000 0.428 245 L N 3.335 124.459 121.223 -0.166 0.000 2.404 245 L HA 0.453 4.793 4.340 -0.000 0.000 0.272 245 L C -1.907 174.589 176.870 -0.623 0.000 0.980 245 L CA -0.812 53.646 54.840 -0.637 0.000 0.836 245 L CB 1.591 42.822 42.059 -1.380 0.000 1.238 245 L HN 0.546 nan 8.230 nan 0.000 0.408 246 L N 5.258 126.062 121.223 -0.699 0.000 2.305 246 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 246 L C -1.270 175.212 176.870 -0.648 0.000 1.013 246 L CA 0.125 54.481 54.840 -0.806 0.000 0.819 246 L CB 0.939 42.582 42.059 -0.694 0.000 1.227 246 L HN 0.405 nan 8.230 nan 0.000 0.417 247 F N 2.775 122.530 119.950 -0.324 0.000 2.399 247 F HA 0.634 5.161 4.527 -0.000 0.000 0.334 247 F C 0.790 176.480 175.800 -0.184 0.000 1.097 247 F CA -0.259 57.614 58.000 -0.213 0.000 1.076 247 F CB 1.934 40.842 39.000 -0.153 0.000 1.162 247 F HN 0.485 nan 8.300 nan 0.000 0.495 248 T N 1.412 115.972 114.554 0.011 0.000 2.893 248 T HA 0.741 5.091 4.350 -0.000 0.000 0.293 248 T C -0.285 174.377 174.700 -0.064 0.000 1.027 248 T CA -0.531 61.543 62.100 -0.043 0.000 0.988 248 T CB 1.153 69.977 68.868 -0.072 0.000 1.043 248 T HN 0.844 nan 8.240 nan 0.000 0.461 249 G N 1.734 110.496 108.800 -0.065 0.000 2.537 249 G HA2 0.601 4.561 3.960 -0.000 0.000 0.323 249 G HA3 0.601 4.561 3.960 -0.000 0.000 0.323 249 G C -1.266 173.613 174.900 -0.036 0.000 1.207 249 G CA -0.597 44.465 45.100 -0.062 0.000 0.976 249 G HN 0.663 nan 8.290 nan 0.000 0.487 250 E N 0.246 120.440 120.200 -0.010 0.000 2.145 250 E HA 0.435 4.785 4.350 -0.000 0.000 0.262 250 E C -1.908 174.699 176.600 0.012 0.000 0.883 250 E CA -2.242 54.157 56.400 -0.001 0.000 0.748 250 E CB 2.264 31.967 29.700 0.005 0.000 1.140 250 E HN 0.157 nan 8.360 nan 0.000 0.417 251 P HA 0.187 nan 4.420 nan 0.000 0.255 251 P C 0.591 177.861 177.300 -0.050 0.000 1.248 251 P CA 0.606 63.702 63.100 -0.008 0.000 0.807 251 P CB 0.336 32.049 31.700 0.021 0.000 1.150 252 G N 0.566 109.333 108.800 -0.055 0.000 2.601 252 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.252 252 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.252 252 G C 0.518 175.312 174.900 -0.178 0.000 1.294 252 G CA 0.286 45.325 45.100 -0.102 0.000 0.912 252 G HN 0.516 nan 8.290 nan 0.000 0.574 253 A N -2.994 119.642 122.820 -0.307 0.000 1.696 253 A HA 0.601 4.921 4.320 -0.000 0.000 0.184 253 A C 2.067 179.128 177.584 -0.872 0.000 1.658 253 A CA 1.017 52.691 52.037 -0.606 0.000 1.194 253 A CB -0.277 18.527 19.000 -0.326 0.000 1.036 253 A HN 1.070 nan 8.150 nan 0.000 0.579 254 L N 0.723 121.597 121.223 -0.581 0.000 2.395 254 L HA 0.150 4.490 4.340 -0.000 0.000 0.218 254 L C -0.375 176.197 176.870 -0.496 0.000 1.130 254 L CA 0.751 55.213 54.840 -0.630 0.000 0.826 254 L CB 0.432 42.162 42.059 -0.549 0.000 0.941 254 L HN 0.170 nan 8.230 nan 0.000 0.451 255 V N -0.028 119.662 119.914 -0.373 0.000 2.447 255 V HA 0.191 4.311 4.120 -0.000 0.000 0.292 255 V C 0.181 176.204 176.094 -0.118 0.000 1.021 255 V CA -0.726 61.452 62.300 -0.203 0.000 0.850 255 V CB 1.626 33.261 31.823 -0.313 0.000 1.005 255 V HN 0.235 nan 8.190 nan 0.000 0.426 256 S N 5.333 121.029 115.700 -0.006 0.000 2.603 256 S HA 0.416 4.886 4.470 -0.000 0.000 0.268 256 S C -1.717 172.899 174.600 0.027 0.000 1.317 256 S CA -1.008 57.188 58.200 -0.006 0.000 1.012 256 S CB 1.416 64.634 63.200 0.031 0.000 0.926 256 S HN 0.462 nan 8.310 nan 0.000 0.539 257 P HA -0.063 nan 4.420 nan 0.000 0.216 257 P C 0.994 178.310 177.300 0.028 0.000 1.150 257 P CA 1.216 64.316 63.100 -0.001 0.000 0.837 257 P CB -0.010 31.687 31.700 -0.004 0.000 0.786 258 E N -1.292 118.946 120.200 0.064 0.000 2.051 258 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 258 E C 1.739 178.439 176.600 0.166 0.000 0.991 258 E CA 0.939 57.397 56.400 0.096 0.000 0.799 258 E CB -1.216 28.544 29.700 0.099 0.000 0.748 258 E HN 0.202 nan 8.360 nan 0.000 0.449 259 F N 1.255 121.228 119.950 0.038 0.000 2.134 259 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 259 F C 2.070 177.932 175.800 0.103 0.000 1.097 259 F CA 1.245 59.278 58.000 0.055 0.000 1.264 259 F CB -0.736 38.264 39.000 0.001 0.000 1.001 259 F HN 0.010 nan 8.300 nan 0.000 0.479 260 A N 0.043 122.777 122.820 -0.143 0.000 1.908 260 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 260 A C 2.324 179.852 177.584 -0.094 0.000 1.181 260 A CA 1.892 53.816 52.037 -0.189 0.000 0.627 260 A CB -1.078 17.855 19.000 -0.111 0.000 0.818 260 A HN 0.575 nan 8.150 nan 0.000 0.445 261 E N -0.574 119.602 120.200 -0.040 0.000 2.072 261 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 261 E C 2.326 178.925 176.600 -0.003 0.000 0.985 261 E CA 0.865 57.250 56.400 -0.025 0.000 0.801 261 E CB -0.085 29.611 29.700 -0.008 0.000 0.750 261 E HN 0.579 nan 8.360 nan 0.000 0.452 262 R N -0.543 119.984 120.500 0.045 0.000 2.075 262 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 262 R C 2.315 178.666 176.300 0.085 0.000 1.126 262 R CA 1.304 57.455 56.100 0.085 0.000 0.963 262 R CB -0.374 30.030 30.300 0.173 0.000 0.858 262 R HN 0.207 nan 8.270 nan 0.000 0.435 263 F N 1.332 121.197 119.950 -0.142 0.000 2.075 263 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 263 F C 2.283 178.011 175.800 -0.120 0.000 1.113 263 F CA 1.491 59.387 58.000 -0.173 0.000 1.218 263 F CB -0.511 38.201 39.000 -0.480 0.000 0.984 263 F HN -0.005 nan 8.300 nan 0.000 0.472 264 A N 0.085 122.849 122.820 -0.094 0.000 1.940 264 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 264 A C 2.372 179.860 177.584 -0.160 0.000 1.176 264 A CA 1.906 53.848 52.037 -0.159 0.000 0.631 264 A CB -1.529 17.398 19.000 -0.122 0.000 0.814 264 A HN 0.483 nan 8.150 nan 0.000 0.446 265 A N -0.968 121.787 122.820 -0.108 0.000 1.968 265 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 265 A C 2.439 179.959 177.584 -0.106 0.000 1.169 265 A CA 1.927 53.912 52.037 -0.086 0.000 0.638 265 A CB -0.811 18.161 19.000 -0.047 0.000 0.812 265 A HN 0.597 nan 8.150 nan 0.000 0.446 266 S N -0.706 114.915 115.700 -0.131 0.000 2.382 266 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 266 S C 0.918 175.386 174.600 -0.221 0.000 1.027 266 S CA 0.333 58.445 58.200 -0.146 0.000 0.991 266 S CB -0.572 62.555 63.200 -0.122 0.000 0.823 266 S HN 0.420 nan 8.310 nan 0.000 0.469 267 L N 1.346 122.371 121.223 -0.330 0.000 2.476 267 L HA 0.248 4.588 4.340 -0.000 0.000 0.255 267 L C 0.354 177.098 176.870 -0.211 0.000 1.218 267 L CA -0.375 54.266 54.840 -0.332 0.000 0.819 267 L CB 0.345 42.146 42.059 -0.430 0.000 1.119 267 L HN 0.053 nan 8.230 nan 0.000 0.485 268 T N 2.150 116.584 114.554 -0.200 0.000 2.743 268 T HA 0.226 4.576 4.350 -0.000 0.000 0.293 268 T C 0.101 174.727 174.700 -0.124 0.000 0.945 268 T CA -0.404 61.608 62.100 -0.147 0.000 1.030 268 T CB 0.418 69.196 68.868 -0.150 0.000 0.912 268 T HN 0.497 nan 8.240 nan 0.000 0.483 269 R N -0.187 120.270 120.500 -0.073 0.000 3.531 269 R HA -0.150 4.190 4.340 -0.000 0.000 0.280 269 R C -0.375 175.936 176.300 0.019 0.000 1.130 269 R CA 0.048 56.137 56.100 -0.018 0.000 0.757 269 R CB -2.589 27.709 30.300 -0.004 0.000 1.218 269 R HN 0.670 nan 8.270 nan 0.000 0.454 270 C N 0.704 119.988 119.300 -0.028 0.000 2.281 270 C HA 0.787 5.247 4.460 -0.000 0.000 0.323 270 C C 0.911 175.866 174.990 -0.059 0.000 1.270 270 C CA -0.091 58.915 59.018 -0.020 0.000 1.559 270 C CB 0.482 28.183 27.740 -0.065 0.000 2.239 270 C HN 0.564 nan 8.230 nan 0.000 0.488 271 A N 5.225 128.004 122.820 -0.069 0.000 2.279 271 A HA 0.752 5.072 4.320 -0.000 0.000 0.303 271 A C -0.888 176.554 177.584 -0.236 0.000 1.108 271 A CA -0.512 51.450 52.037 -0.125 0.000 0.830 271 A CB 0.696 19.637 19.000 -0.098 0.000 1.106 271 A HN 1.028 nan 8.150 nan 0.000 0.493 272 L N 1.793 122.885 121.223 -0.219 0.000 2.333 272 L HA 0.670 5.010 4.340 -0.000 0.000 0.280 272 L C -1.051 175.657 176.870 -0.270 0.000 1.004 272 L CA -0.116 54.569 54.840 -0.258 0.000 0.820 272 L CB 1.198 43.156 42.059 -0.168 0.000 1.247 272 L HN 0.579 nan 8.230 nan 0.000 0.416 273 I N 5.238 125.583 120.570 -0.375 0.000 2.382 273 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 273 I C -0.183 175.851 176.117 -0.138 0.000 1.002 273 I CA -0.634 60.499 61.300 -0.278 0.000 1.135 273 I CB 1.290 39.034 38.000 -0.426 0.000 1.288 273 I HN 0.545 nan 8.210 nan 0.000 0.448 274 R N 5.835 126.283 120.500 -0.086 0.000 2.308 274 R HA 0.399 4.739 4.340 -0.000 0.000 0.305 274 R C 0.530 176.789 176.300 -0.069 0.000 1.053 274 R CA -0.309 55.751 56.100 -0.067 0.000 0.957 274 R CB 1.308 31.574 30.300 -0.056 0.000 1.022 274 R HN 0.666 nan 8.270 nan 0.000 0.461 275 L N 1.757 122.896 121.223 -0.140 0.000 2.556 275 L HA 0.256 4.596 4.340 -0.000 0.000 0.226 275 L C 1.116 177.807 176.870 -0.298 0.000 1.089 275 L CA 0.433 55.079 54.840 -0.324 0.000 0.864 275 L CB 0.174 41.805 42.059 -0.713 0.000 1.067 275 L HN 1.038 nan 8.230 nan 0.000 0.477 276 G N 0.394 109.111 108.800 -0.138 0.000 2.512 276 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.210 276 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.210 276 G C -0.118 174.815 174.900 0.056 0.000 1.295 276 G CA -0.503 44.593 45.100 -0.006 0.000 0.934 276 G HN 0.351 nan 8.290 nan 0.000 0.554 277 A N 0.136 123.031 122.820 0.126 0.000 2.553 277 A HA 0.623 4.943 4.320 -0.000 0.000 0.258 277 A C 1.120 178.838 177.584 0.224 0.000 1.069 277 A CA 1.940 54.050 52.037 0.123 0.000 0.767 277 A CB -0.531 18.520 19.000 0.084 0.000 0.997 277 A HN 2.574 nan 8.150 nan 0.000 0.512 278 G N 0.982 109.867 108.800 0.142 0.000 2.601 278 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 278 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 278 G C -0.694 174.238 174.900 0.053 0.000 1.456 278 G CA -0.646 44.544 45.100 0.150 0.000 0.804 278 G HN 0.634 nan 8.290 nan 0.000 0.499 279 L N -1.371 119.876 121.223 0.041 0.000 2.931 279 L HA 0.472 4.812 4.340 -0.000 0.000 0.225 279 L C 1.696 178.559 176.870 -0.011 0.000 1.998 279 L CA -0.666 54.181 54.840 0.012 0.000 2.541 279 L CB 0.310 42.388 42.059 0.033 0.000 2.490 279 L HN 0.676 nan 8.230 nan 0.000 0.610 280 H N -0.841 118.135 119.070 -0.155 0.000 2.372 280 H HA 0.010 4.566 4.556 -0.000 0.000 0.301 280 H C 0.043 175.128 175.328 -0.406 0.000 1.065 280 H CA 1.320 57.153 56.048 -0.359 0.000 1.364 280 H CB 0.122 29.553 29.762 -0.551 0.000 1.406 280 H HN 0.263 nan 8.280 nan 0.000 0.521 281 Y N 1.312 121.551 120.300 -0.103 0.000 2.812 281 Y HA 0.161 4.711 4.550 -0.000 0.000 0.354 281 Y C 1.093 176.917 175.900 -0.126 0.000 1.276 281 Y CA -0.297 57.696 58.100 -0.179 0.000 1.639 281 Y CB -0.195 38.191 38.460 -0.124 0.000 1.741 281 Y HN 0.157 nan 8.280 nan 0.000 0.479 282 L N -0.257 120.940 121.223 -0.043 0.000 2.127 282 L HA -0.297 4.043 4.340 -0.000 0.000 0.211 282 L C 1.856 178.750 176.870 0.040 0.000 1.089 282 L CA 1.311 56.180 54.840 0.050 0.000 0.757 282 L CB -0.241 41.826 42.059 0.013 0.000 0.899 282 L HN 0.464 nan 8.230 nan 0.000 0.434 283 Q N -0.223 119.545 119.800 -0.054 0.000 2.135 283 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 283 Q C 2.119 178.077 176.000 -0.070 0.000 0.981 283 Q CA 1.371 57.121 55.803 -0.089 0.000 0.856 283 Q CB -0.156 28.431 28.738 -0.251 0.000 0.902 283 Q HN 0.387 nan 8.270 nan 0.000 0.425 284 E N 0.313 120.477 120.200 -0.059 0.000 2.208 284 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 284 E C 0.882 177.420 176.600 -0.103 0.000 0.988 284 E CA 0.795 57.155 56.400 -0.065 0.000 0.828 284 E CB 0.090 29.769 29.700 -0.034 0.000 0.763 284 E HN 0.452 nan 8.360 nan 0.000 0.478 285 D N -0.518 119.786 120.400 -0.159 0.000 2.346 285 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 285 D C 0.573 176.483 176.300 -0.651 0.000 1.001 285 D CA 0.550 54.314 54.000 -0.393 0.000 0.871 285 D CB 0.340 40.855 40.800 -0.474 0.000 0.943 285 D HN 0.269 nan 8.370 nan 0.000 0.518 286 H N -0.667 118.379 119.070 -0.041 0.000 2.750 286 H HA 0.386 4.942 4.556 -0.000 0.000 0.239 286 H C 1.203 176.496 175.328 -0.059 0.000 1.210 286 H CA -0.203 55.817 56.048 -0.046 0.000 0.936 286 H CB 0.693 30.420 29.762 -0.058 0.000 2.074 286 H HN -0.025 nan 8.280 nan 0.000 0.622 287 A N 0.767 123.595 122.820 0.012 0.000 1.908 287 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 287 A C 1.867 179.469 177.584 0.031 0.000 1.181 287 A CA 1.847 53.892 52.037 0.013 0.000 0.627 287 A CB -0.000 18.994 19.000 -0.009 0.000 0.818 287 A HN 0.178 nan 8.150 nan 0.000 0.445 288 D N 0.064 120.483 120.400 0.033 0.000 2.097 288 D HA -0.041 4.599 4.640 -0.000 0.000 0.195 288 D C 2.273 178.610 176.300 0.061 0.000 0.989 288 D CA 1.665 55.691 54.000 0.044 0.000 0.827 288 D CB -0.577 40.246 40.800 0.038 0.000 0.966 288 D HN 0.413 nan 8.370 nan 0.000 0.456 289 A N 0.619 123.484 122.820 0.074 0.000 1.902 289 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 289 A C 2.392 180.018 177.584 0.070 0.000 1.181 289 A CA 1.024 53.115 52.037 0.090 0.000 0.623 289 A CB -0.761 18.307 19.000 0.114 0.000 0.818 289 A HN 0.195 nan 8.150 nan 0.000 0.443 290 I N -0.400 120.143 120.570 -0.045 0.000 2.179 290 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 290 I C 2.742 178.862 176.117 0.006 0.000 1.088 290 I CA 1.188 62.343 61.300 -0.242 0.000 1.357 290 I CB -0.684 37.062 38.000 -0.424 0.000 1.051 290 I HN 0.389 nan 8.210 nan 0.000 0.409 291 G N 0.722 109.562 108.800 0.067 0.000 2.421 291 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 291 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 291 G C 1.777 176.755 174.900 0.130 0.000 1.171 291 G CA 0.391 45.565 45.100 0.123 0.000 0.775 291 G HN 0.137 nan 8.290 nan 0.000 0.543 292 R N 0.875 121.441 120.500 0.110 0.000 2.081 292 R HA 0.003 4.342 4.340 -0.000 0.000 0.235 292 R C 2.942 179.327 176.300 0.142 0.000 1.131 292 R CA 1.289 57.455 56.100 0.110 0.000 0.960 292 R CB -1.194 29.160 30.300 0.090 0.000 0.856 292 R HN 0.352 nan 8.270 nan 0.000 0.436 293 S N 0.634 116.442 115.700 0.181 0.000 2.356 293 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 293 S C 2.207 176.958 174.600 0.252 0.000 1.032 293 S CA 1.307 59.639 58.200 0.220 0.000 1.005 293 S CB -0.289 63.112 63.200 0.336 0.000 0.867 293 S HN 0.038 nan 8.310 nan 0.000 0.449 294 V N 2.072 122.158 119.914 0.286 0.000 2.343 294 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 294 V C 2.635 178.892 176.094 0.272 0.000 1.051 294 V CA 1.742 64.223 62.300 0.301 0.000 1.036 294 V CB -1.191 30.786 31.823 0.258 0.000 0.654 294 V HN 0.543 nan 8.190 nan 0.000 0.451 295 A N 0.384 123.317 122.820 0.189 0.000 1.902 295 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 295 A C 2.424 180.072 177.584 0.106 0.000 1.181 295 A CA 1.879 53.990 52.037 0.123 0.000 0.623 295 A CB -1.195 17.868 19.000 0.104 0.000 0.818 295 A HN 0.526 nan 8.150 nan 0.000 0.443 296 G N -1.676 107.206 108.800 0.137 0.000 2.418 296 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 296 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 296 G C 1.391 176.379 174.900 0.147 0.000 1.158 296 G CA 1.082 46.254 45.100 0.119 0.000 0.771 296 G HN 0.688 nan 8.290 nan 0.000 0.545 297 W N 1.250 122.540 121.300 -0.016 0.000 2.355 297 W HA 0.015 4.675 4.660 -0.000 0.000 0.309 297 W C 2.336 178.804 176.519 -0.085 0.000 1.206 297 W CA 1.311 58.636 57.345 -0.033 0.000 1.284 297 W CB -0.258 29.192 29.460 -0.015 0.000 1.145 297 W HN 0.174 nan 8.180 nan 0.000 0.502 298 I N 0.805 121.290 120.570 -0.143 0.000 2.179 298 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 298 I C 2.647 178.602 176.117 -0.270 0.000 1.088 298 I CA 1.598 62.602 61.300 -0.492 0.000 1.357 298 I CB -1.173 36.504 38.000 -0.540 0.000 1.051 298 I HN 0.091 nan 8.210 nan 0.000 0.409 299 A N 0.990 123.738 122.820 -0.120 0.000 1.917 299 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 299 A C 2.433 179.977 177.584 -0.067 0.000 1.182 299 A CA 2.136 54.135 52.037 -0.064 0.000 0.633 299 A CB -1.516 17.474 19.000 -0.016 0.000 0.819 299 A HN 0.485 nan 8.150 nan 0.000 0.448 300 G N -0.036 108.720 108.800 -0.073 0.000 2.433 300 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 300 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 300 G C 1.535 176.372 174.900 -0.105 0.000 1.186 300 G CA 1.142 46.202 45.100 -0.066 0.000 0.779 300 G HN 0.488 nan 8.290 nan 0.000 0.543 301 I N 0.588 121.040 120.570 -0.197 0.000 2.179 301 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 301 I C 2.699 178.767 176.117 -0.081 0.000 1.088 301 I CA 1.079 62.274 61.300 -0.174 0.000 1.357 301 I CB -0.166 37.670 38.000 -0.273 0.000 1.051 301 I HN 0.083 nan 8.210 nan 0.000 0.409 302 E N 0.934 121.095 120.200 -0.064 0.000 2.204 302 E HA -0.176 4.173 4.350 -0.000 0.000 0.195 302 E C 2.279 178.864 176.600 -0.026 0.000 0.990 302 E CA 1.323 57.710 56.400 -0.021 0.000 0.821 302 E CB -0.214 29.479 29.700 -0.012 0.000 0.750 302 E HN 0.529 nan 8.360 nan 0.000 0.477 303 A N 0.860 123.659 122.820 -0.035 0.000 2.066 303 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 303 A C 1.536 179.106 177.584 -0.023 0.000 1.157 303 A CA 0.501 52.523 52.037 -0.025 0.000 0.670 303 A CB 0.140 19.127 19.000 -0.022 0.000 0.804 303 A HN 0.035 nan 8.150 nan 0.000 0.453 315 H N -0.579 118.525 119.070 0.057 0.000 2.987 315 H HA 0.313 4.869 4.556 -0.000 0.000 0.316 315 H C -1.067 174.248 175.328 -0.023 0.000 1.380 315 H CA -0.889 55.188 56.048 0.048 0.000 1.160 315 H CB 0.432 30.241 29.762 0.079 0.000 1.865 315 H HN 0.441 nan 8.280 nan 0.000 0.521 316 H N 0.000 119.185 119.070 0.191 0.000 2.539 316 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 316 H CA 0.000 56.125 56.048 0.128 0.000 1.023 316 H CB 0.000 29.809 29.762 0.078 0.000 1.292 316 H HN 0.000 nan 8.280 nan 0.000 0.496