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 1my2_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.611 176.600 0.018 0.000 0.988 4 K CA 0.000 56.293 56.287 0.009 0.000 0.838 4 K CB 0.000 32.509 32.500 0.016 0.000 1.064 5 T N 3.728 118.295 114.554 0.022 0.000 2.853 5 T HA 0.261 4.611 4.350 -0.000 0.000 0.298 5 T C 0.215 174.920 174.700 0.008 0.000 0.978 5 T CA -0.056 62.069 62.100 0.042 0.000 1.152 5 T CB 0.757 69.643 68.868 0.030 0.000 0.914 5 T HN -0.049 nan 8.240 nan 0.000 0.539 6 V N 5.206 125.123 119.914 0.005 0.000 2.470 6 V HA 0.097 4.217 4.120 -0.000 0.000 0.276 6 V C 0.515 176.606 176.094 -0.005 0.000 1.040 6 V CA -0.486 61.746 62.300 -0.113 0.000 1.008 6 V CB 0.961 32.513 31.823 -0.451 0.000 0.990 6 V HN 0.651 nan 8.190 nan 0.000 0.477 7 V N 6.818 126.710 119.914 -0.036 0.000 2.408 7 V HA 0.195 4.315 4.120 -0.000 0.000 0.267 7 V C 0.185 176.272 176.094 -0.011 0.000 1.047 7 V CA -0.205 62.093 62.300 -0.005 0.000 0.937 7 V CB 1.358 33.169 31.823 -0.020 0.000 0.999 7 V HN 0.615 nan 8.190 nan 0.000 0.472 8 V N 4.617 124.554 119.914 0.038 0.000 2.394 8 V HA 0.353 4.473 4.120 -0.000 0.000 0.282 8 V C 0.458 176.538 176.094 -0.023 0.000 1.031 8 V CA -0.189 62.121 62.300 0.017 0.000 0.881 8 V CB 1.771 33.648 31.823 0.090 0.000 0.982 8 V HN 0.903 nan 8.190 nan 0.000 0.451 9 T N 3.777 118.300 114.554 -0.053 0.000 2.867 9 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 9 T C -0.250 174.392 174.700 -0.098 0.000 1.000 9 T CA 0.038 62.093 62.100 -0.075 0.000 1.042 9 T CB 1.363 70.188 68.868 -0.072 0.000 0.973 9 T HN 0.916 nan 8.240 nan 0.000 0.465 10 T N 3.329 117.803 114.554 -0.134 0.000 2.681 10 T HA 0.692 5.042 4.350 -0.000 0.000 0.296 10 T C -1.686 172.895 174.700 -0.198 0.000 1.157 10 T CA -0.659 61.346 62.100 -0.159 0.000 1.025 10 T CB 1.162 69.932 68.868 -0.164 0.000 1.441 10 T HN 0.685 nan 8.240 nan 0.000 0.504 11 I N 1.180 121.619 120.570 -0.218 0.000 2.730 11 I HA 0.548 4.718 4.170 -0.000 0.000 0.298 11 I C -1.160 174.861 176.117 -0.160 0.000 1.089 11 I CA -1.287 59.872 61.300 -0.235 0.000 1.041 11 I CB 1.760 39.511 38.000 -0.416 0.000 1.235 11 I HN 0.568 nan 8.210 nan 0.000 0.423 12 L N 5.913 127.066 121.223 -0.117 0.000 2.401 12 L HA 0.300 4.640 4.340 -0.000 0.000 0.283 12 L C -0.688 176.172 176.870 -0.017 0.000 1.151 12 L CA 0.269 55.075 54.840 -0.057 0.000 0.942 12 L CB -0.221 41.821 42.059 -0.028 0.000 1.283 12 L HN 0.484 nan 8.230 nan 0.000 0.442 13 E N 1.832 122.036 120.200 0.007 0.000 2.265 13 E HA 0.287 4.636 4.350 -0.000 0.000 0.262 13 E C -0.978 175.646 176.600 0.040 0.000 0.889 13 E CA -0.345 56.100 56.400 0.075 0.000 0.789 13 E CB 1.476 31.264 29.700 0.148 0.000 1.221 13 E HN 0.308 nan 8.360 nan 0.000 0.414 14 S N 5.590 121.268 115.700 -0.037 0.000 2.564 14 S HA 0.248 4.718 4.470 -0.000 0.000 0.278 14 S C -1.851 172.339 174.600 -0.683 0.000 1.333 14 S CA -0.840 57.208 58.200 -0.253 0.000 1.048 14 S CB 0.968 64.124 63.200 -0.073 0.000 0.900 14 S HN 0.525 nan 8.310 nan 0.000 0.505 15 P HA 0.171 nan 4.420 nan 0.000 0.259 15 P C -0.043 176.744 177.300 -0.855 0.000 1.530 15 P CA 0.009 62.503 63.100 -1.009 0.000 1.022 15 P CB 0.000 30.953 31.700 -1.244 0.000 1.514 16 Y N 0.183 120.234 120.300 -0.415 0.000 2.153 16 Y HA 0.002 4.551 4.550 -0.000 0.000 0.289 16 Y C 1.456 177.198 175.900 -0.264 0.000 1.127 16 Y CA 1.120 59.081 58.100 -0.232 0.000 1.131 16 Y CB -0.190 38.212 38.460 -0.096 0.000 0.995 16 Y HN -0.244 nan 8.280 nan 0.000 0.505 17 V N 1.183 121.053 119.914 -0.074 0.000 2.668 17 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 17 V C -0.693 175.360 176.094 -0.069 0.000 1.071 17 V CA -0.900 61.339 62.300 -0.101 0.000 0.894 17 V CB 1.812 33.569 31.823 -0.109 0.000 1.008 17 V HN 0.083 nan 8.190 nan 0.000 0.425 18 M N 4.622 124.206 119.600 -0.027 0.000 2.531 18 M HA 0.638 5.118 4.480 -0.000 0.000 0.286 18 M C -1.049 175.313 176.300 0.104 0.000 1.232 18 M CA -0.771 54.544 55.300 0.024 0.000 0.877 18 M CB 2.451 35.044 32.600 -0.011 0.000 1.726 18 M HN 0.321 nan 8.290 nan 0.000 0.463 19 M N 1.866 121.505 119.600 0.064 0.000 2.217 19 M HA 0.318 4.797 4.480 -0.000 0.000 0.354 19 M C -0.161 176.180 176.300 0.069 0.000 1.225 19 M CA 0.201 55.489 55.300 -0.021 0.000 1.137 19 M CB -0.026 32.450 32.600 -0.206 0.000 1.576 19 M HN 0.551 nan 8.290 nan 0.000 0.461 20 K N 1.411 121.860 120.400 0.081 0.000 2.319 20 K HA -0.007 4.313 4.320 -0.000 0.000 0.265 20 K C 0.957 177.649 176.600 0.154 0.000 1.000 20 K CA -0.240 56.116 56.287 0.115 0.000 0.943 20 K CB 0.734 33.286 32.500 0.087 0.000 0.950 20 K HN 0.361 nan 8.250 nan 0.000 0.485 21 K N 1.981 122.445 120.400 0.106 0.000 2.113 21 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 21 K C 0.952 177.563 176.600 0.018 0.000 1.047 21 K CA 1.816 58.150 56.287 0.078 0.000 0.928 21 K CB -0.039 32.492 32.500 0.052 0.000 0.716 21 K HN 0.656 nan 8.250 nan 0.000 0.446 22 N N -0.133 118.563 118.700 -0.006 0.000 2.380 22 N HA -0.026 4.714 4.740 -0.000 0.000 0.255 22 N C 0.543 175.980 175.510 -0.122 0.000 1.158 22 N CA 0.071 53.071 53.050 -0.085 0.000 0.878 22 N CB -0.518 37.943 38.487 -0.044 0.000 1.138 22 N HN 0.449 nan 8.380 nan 0.000 0.509 23 H N -0.600 118.436 119.070 -0.056 0.000 2.457 23 H HA 0.043 4.599 4.556 -0.000 0.000 0.297 23 H C 1.426 176.700 175.328 -0.092 0.000 1.092 23 H CA 1.142 57.127 56.048 -0.104 0.000 1.309 23 H CB 0.082 29.749 29.762 -0.159 0.000 1.382 23 H HN 0.106 nan 8.280 nan 0.000 0.535 24 E N 0.251 120.063 120.200 -0.646 0.000 2.204 24 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 24 E C 0.799 177.309 176.600 -0.149 0.000 0.990 24 E CA 0.736 56.921 56.400 -0.360 0.000 0.821 24 E CB 0.083 29.555 29.700 -0.381 0.000 0.750 24 E HN 0.529 nan 8.360 nan 0.000 0.477 25 M N 0.289 119.812 119.600 -0.128 0.000 2.475 25 M HA 0.264 4.743 4.480 -0.000 0.000 0.283 25 M C 0.009 176.281 176.300 -0.048 0.000 1.165 25 M CA -0.056 55.201 55.300 -0.071 0.000 0.976 25 M CB 0.045 32.607 32.600 -0.063 0.000 1.428 25 M HN -0.132 nan 8.290 nan 0.000 0.495 26 L N -0.259 120.937 121.223 -0.045 0.000 2.301 26 L HA 0.561 4.901 4.340 -0.000 0.000 0.264 26 L C 0.178 177.029 176.870 -0.032 0.000 1.016 26 L CA -0.842 53.978 54.840 -0.032 0.000 0.821 26 L CB 1.927 43.968 42.059 -0.030 0.000 1.346 26 L HN -0.003 nan 8.230 nan 0.000 0.429 27 E N 0.349 120.531 120.200 -0.029 0.000 2.227 27 E HA 0.464 4.814 4.350 -0.000 0.000 0.268 27 E C 0.281 176.865 176.600 -0.027 0.000 0.907 27 E CA 0.019 56.403 56.400 -0.026 0.000 0.786 27 E CB 1.940 31.630 29.700 -0.018 0.000 1.191 27 E HN 0.740 nan 8.360 nan 0.000 0.411 28 G N 3.555 112.346 108.800 -0.015 0.000 2.661 28 G HA2 -0.433 3.526 3.960 -0.000 0.000 0.327 28 G HA3 -0.433 3.526 3.960 -0.000 0.000 0.327 28 G C 0.901 175.826 174.900 0.043 0.000 1.320 28 G CA 0.736 45.843 45.100 0.011 0.000 0.997 28 G HN 0.585 nan 8.290 nan 0.000 0.543 29 N N 1.599 120.329 118.700 0.050 0.000 2.272 29 N HA -0.058 4.681 4.740 -0.000 0.000 0.185 29 N C 1.917 177.502 175.510 0.124 0.000 1.014 29 N CA 1.587 54.717 53.050 0.133 0.000 0.870 29 N CB -0.293 38.191 38.487 -0.005 0.000 0.975 29 N HN 0.624 nan 8.380 nan 0.000 0.433 30 E N 0.700 120.919 120.200 0.031 0.000 2.409 30 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 30 E C 1.584 178.162 176.600 -0.036 0.000 1.024 30 E CA 0.320 56.730 56.400 0.018 0.000 0.861 30 E CB -0.153 29.549 29.700 0.003 0.000 0.788 30 E HN 0.460 nan 8.360 nan 0.000 0.521 31 R N -0.325 120.072 120.500 -0.172 0.000 2.235 31 R HA -0.018 4.321 4.340 -0.000 0.000 0.213 31 R C 0.234 176.254 176.300 -0.467 0.000 1.059 31 R CA 0.616 56.496 56.100 -0.366 0.000 0.997 31 R CB 0.064 29.972 30.300 -0.653 0.000 0.884 31 R HN 0.146 nan 8.270 nan 0.000 0.462 32 Y N 0.344 120.663 120.300 0.030 0.000 2.528 32 Y HA 0.320 4.869 4.550 -0.000 0.000 0.335 32 Y C 0.119 176.033 175.900 0.023 0.000 1.093 32 Y CA -1.398 56.707 58.100 0.008 0.000 1.134 32 Y CB 1.293 39.745 38.460 -0.013 0.000 1.253 32 Y HN -0.020 nan 8.280 nan 0.000 0.478 33 E N -0.046 120.248 120.200 0.158 0.000 2.413 33 E HA 0.812 5.161 4.350 -0.000 0.000 0.277 33 E C -0.779 175.677 176.600 -0.240 0.000 0.958 33 E CA -1.209 55.232 56.400 0.068 0.000 0.779 33 E CB 2.593 32.408 29.700 0.193 0.000 1.278 33 E HN 0.933 nan 8.360 nan 0.000 0.456 34 G N 0.196 108.621 108.800 -0.625 0.000 2.359 34 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.314 34 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.314 34 G C -0.608 173.631 174.900 -1.100 0.000 1.364 34 G CA -0.323 43.929 45.100 -1.413 0.000 0.978 34 G HN 0.611 nan 8.290 nan 0.000 0.615 35 Y N -0.036 119.474 120.300 -1.317 0.000 2.081 35 Y HA -0.163 4.387 4.550 -0.000 0.000 0.280 35 Y C 2.994 178.815 175.900 -0.133 0.000 1.163 35 Y CA 3.176 60.984 58.100 -0.486 0.000 1.135 35 Y CB -0.453 37.900 38.460 -0.178 0.000 0.970 35 Y HN 0.558 nan 8.280 nan 0.000 0.498 36 C N -1.052 118.362 119.300 0.190 0.000 2.446 36 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 36 C C 2.769 177.725 174.990 -0.056 0.000 1.366 36 C CA 0.793 59.870 59.018 0.098 0.000 1.763 36 C CB -1.134 26.700 27.740 0.156 0.000 1.929 36 C HN 0.506 nan 8.230 nan 0.000 0.509 37 V N 1.104 120.976 119.914 -0.070 0.000 2.358 37 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 37 V C 2.105 178.197 176.094 -0.002 0.000 1.047 37 V CA 2.112 64.405 62.300 -0.012 0.000 1.035 37 V CB -0.623 31.212 31.823 0.020 0.000 0.658 37 V HN 0.432 nan 8.190 nan 0.000 0.452 38 D N -0.044 120.343 120.400 -0.022 0.000 2.117 38 D HA -0.137 4.502 4.640 -0.000 0.000 0.197 38 D C 1.931 178.174 176.300 -0.096 0.000 0.987 38 D CA 1.066 55.071 54.000 0.008 0.000 0.829 38 D CB -0.280 40.577 40.800 0.095 0.000 0.961 38 D HN 0.319 nan 8.370 nan 0.000 0.460 39 L N 0.848 121.946 121.223 -0.209 0.000 2.056 39 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 39 L C 2.087 178.827 176.870 -0.217 0.000 1.078 39 L CA 1.627 56.311 54.840 -0.260 0.000 0.749 39 L CB -0.827 41.001 42.059 -0.386 0.000 0.901 39 L HN -0.027 nan 8.230 nan 0.000 0.433 40 A N -0.430 122.266 122.820 -0.207 0.000 1.908 40 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 40 A C 2.465 179.776 177.584 -0.455 0.000 1.181 40 A CA 1.908 53.754 52.037 -0.317 0.000 0.627 40 A CB -1.178 17.665 19.000 -0.261 0.000 0.818 40 A HN 0.573 nan 8.150 nan 0.000 0.445 41 A N -0.578 122.115 122.820 -0.211 0.000 1.902 41 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 41 A C 2.002 179.508 177.584 -0.129 0.000 1.181 41 A CA 1.734 53.720 52.037 -0.085 0.000 0.623 41 A CB -0.394 18.643 19.000 0.062 0.000 0.818 41 A HN 0.482 nan 8.150 nan 0.000 0.443 42 E N -0.170 119.969 120.200 -0.102 0.000 2.046 42 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 42 E C 2.109 178.701 176.600 -0.013 0.000 0.982 42 E CA 0.757 57.148 56.400 -0.015 0.000 0.800 42 E CB -0.352 29.355 29.700 0.013 0.000 0.756 42 E HN 0.532 nan 8.360 nan 0.000 0.449 43 I N 1.371 121.859 120.570 -0.136 0.000 2.163 43 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 43 I C 2.470 178.372 176.117 -0.358 0.000 1.085 43 I CA 1.242 62.451 61.300 -0.152 0.000 1.347 43 I CB -1.481 36.441 38.000 -0.129 0.000 1.044 43 I HN -0.043 nan 8.210 nan 0.000 0.408 44 A N 0.741 123.179 122.820 -0.636 0.000 1.908 44 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 44 A C 2.373 179.554 177.584 -0.672 0.000 1.181 44 A CA 1.678 53.003 52.037 -1.187 0.000 0.627 44 A CB -0.519 17.962 19.000 -0.866 0.000 0.818 44 A HN 0.384 nan 8.150 nan 0.000 0.445 45 K N -1.162 119.027 120.400 -0.351 0.000 2.026 45 K HA -0.154 4.165 4.320 -0.000 0.000 0.208 45 K C 2.001 178.420 176.600 -0.301 0.000 1.048 45 K CA 1.547 57.669 56.287 -0.275 0.000 0.929 45 K CB -0.381 31.966 32.500 -0.254 0.000 0.713 45 K HN 0.632 nan 8.250 nan 0.000 0.439 46 H N -0.556 118.405 119.070 -0.181 0.000 2.462 46 H HA -0.023 4.532 4.556 -0.000 0.000 0.292 46 H C 1.999 177.263 175.328 -0.107 0.000 1.049 46 H CA 0.989 56.966 56.048 -0.118 0.000 1.334 46 H CB 0.093 29.801 29.762 -0.090 0.000 1.404 46 H HN 0.259 nan 8.280 nan 0.000 0.544 47 C N -0.214 119.042 119.300 -0.074 0.000 2.673 47 C HA 0.253 4.713 4.460 -0.000 0.000 0.264 47 C C 1.526 176.513 174.990 -0.005 0.000 1.304 47 C CA 0.555 59.569 59.018 -0.005 0.000 1.727 47 C CB -0.484 27.319 27.740 0.105 0.000 1.932 47 C HN 0.780 nan 8.230 nan 0.000 0.563 48 G N 1.849 110.562 108.800 -0.145 0.000 2.326 48 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.286 48 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.286 48 G C -0.429 174.507 174.900 0.060 0.000 1.096 48 G CA 0.453 45.518 45.100 -0.060 0.000 1.003 48 G HN 0.811 nan 8.290 nan 0.000 0.503 49 F N -1.969 118.007 119.950 0.043 0.000 2.613 49 F HA 0.855 5.382 4.527 -0.000 0.000 0.310 49 F C -0.342 175.536 175.800 0.129 0.000 1.085 49 F CA -2.530 55.509 58.000 0.064 0.000 0.945 49 F CB 1.102 40.133 39.000 0.050 0.000 1.298 49 F HN 0.060 nan 8.300 nan 0.000 0.455 50 K N 1.640 122.308 120.400 0.447 0.000 2.118 50 K HA 0.537 4.857 4.320 -0.000 0.000 0.267 50 K C -1.541 175.365 176.600 0.510 0.000 0.991 50 K CA -0.721 55.774 56.287 0.347 0.000 0.916 50 K CB 1.523 34.110 32.500 0.146 0.000 1.041 50 K HN 0.783 nan 8.250 nan 0.000 0.455 51 Y N -1.326 119.109 120.300 0.224 0.000 2.615 51 Y HA 0.558 5.107 4.550 -0.000 0.000 0.341 51 Y C -1.273 174.687 175.900 0.101 0.000 1.089 51 Y CA -1.523 56.690 58.100 0.189 0.000 1.049 51 Y CB 1.371 40.013 38.460 0.303 0.000 1.296 51 Y HN 0.400 nan 8.280 nan 0.000 0.470 52 K N 2.735 123.184 120.400 0.082 0.000 2.545 52 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 52 K C -1.866 174.789 176.600 0.090 0.000 0.948 52 K CA -0.545 55.739 56.287 -0.005 0.000 0.827 52 K CB 1.141 33.642 32.500 0.002 0.000 1.128 52 K HN 0.894 nan 8.250 nan 0.000 0.429 53 L N 3.839 125.117 121.223 0.091 0.000 2.367 53 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 53 L C 0.223 177.073 176.870 -0.033 0.000 1.129 53 L CA -0.159 54.707 54.840 0.044 0.000 0.839 53 L CB 1.126 43.182 42.059 -0.005 0.000 1.133 53 L HN 0.775 nan 8.230 nan 0.000 0.453 54 T N 0.711 115.215 114.554 -0.085 0.000 2.916 54 T HA 0.559 4.908 4.350 -0.000 0.000 0.298 54 T C -0.466 174.152 174.700 -0.136 0.000 1.031 54 T CA -0.862 61.191 62.100 -0.077 0.000 0.993 54 T CB 1.711 70.562 68.868 -0.028 0.000 1.045 54 T HN 0.150 nan 8.240 nan 0.000 0.454 55 I N 3.185 123.678 120.570 -0.128 0.000 2.395 55 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 55 I C 1.111 177.176 176.117 -0.086 0.000 1.023 55 I CA -1.004 60.215 61.300 -0.134 0.000 1.350 55 I CB 1.235 39.173 38.000 -0.103 0.000 1.409 55 I HN 0.688 nan 8.210 nan 0.000 0.507 56 V N 7.482 127.335 119.914 -0.101 0.000 2.644 56 V HA 0.054 4.173 4.120 -0.000 0.000 0.305 56 V C 1.587 177.650 176.094 -0.051 0.000 1.053 56 V CA 0.893 63.148 62.300 -0.075 0.000 1.186 56 V CB 1.039 32.802 31.823 -0.100 0.000 0.895 56 V HN 1.035 nan 8.190 nan 0.000 0.490 57 G N 4.942 113.726 108.800 -0.026 0.000 2.446 57 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 57 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 57 G C 0.859 175.753 174.900 -0.010 0.000 1.168 57 G CA 0.960 46.052 45.100 -0.013 0.000 0.771 57 G HN 1.022 nan 8.290 nan 0.000 0.551 58 D N -0.518 119.878 120.400 -0.006 0.000 2.340 58 D HA 0.226 4.866 4.640 -0.000 0.000 0.220 58 D C 1.713 178.009 176.300 -0.007 0.000 1.039 58 D CA 0.490 54.491 54.000 0.002 0.000 0.866 58 D CB -0.715 40.096 40.800 0.017 0.000 0.913 58 D HN 0.493 nan 8.370 nan 0.000 0.523 59 G N 0.243 109.022 108.800 -0.035 0.000 2.233 59 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.270 59 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.270 59 G C 0.070 174.926 174.900 -0.073 0.000 1.011 59 G CA 0.669 45.733 45.100 -0.060 0.000 0.762 59 G HN 0.507 nan 8.290 nan 0.000 0.511 60 K N -1.808 118.558 120.400 -0.058 0.000 2.185 60 K HA 0.623 4.943 4.320 -0.000 0.000 0.240 60 K C 0.655 177.200 176.600 -0.091 0.000 0.983 60 K CA -1.066 55.218 56.287 -0.005 0.000 0.873 60 K CB 1.047 33.592 32.500 0.075 0.000 1.118 60 K HN 0.003 nan 8.250 nan 0.000 0.441 61 Y N 0.373 120.705 120.300 0.053 0.000 2.231 61 Y HA 0.118 4.668 4.550 -0.000 0.000 0.294 61 Y C 1.070 177.024 175.900 0.091 0.000 1.120 61 Y CA 1.015 59.144 58.100 0.048 0.000 1.141 61 Y CB 0.533 39.017 38.460 0.041 0.000 1.022 61 Y HN 0.786 nan 8.280 nan 0.000 0.523 62 G N -0.718 108.255 108.800 0.289 0.000 2.350 62 G HA2 0.490 4.450 3.960 -0.000 0.000 0.274 62 G HA3 0.490 4.450 3.960 -0.000 0.000 0.274 62 G C -1.736 173.386 174.900 0.370 0.000 1.621 62 G CA -0.507 44.781 45.100 0.313 0.000 0.935 62 G HN 0.467 nan 8.290 nan 0.000 0.694 63 A N 2.137 125.146 122.820 0.315 0.000 2.594 63 A HA 0.919 5.239 4.320 -0.000 0.000 0.295 63 A C -0.372 177.030 177.584 -0.304 0.000 1.071 63 A CA -0.715 51.365 52.037 0.072 0.000 0.685 63 A CB 1.760 20.768 19.000 0.015 0.000 1.285 63 A HN 1.127 nan 8.150 nan 0.000 0.405 64 R N 1.376 121.339 120.500 -0.894 0.000 2.265 64 R HA 0.241 4.581 4.340 -0.000 0.000 0.319 64 R C -0.847 175.163 176.300 -0.484 0.000 1.006 64 R CA -0.477 54.969 56.100 -1.090 0.000 0.880 64 R CB 0.713 30.032 30.300 -1.635 0.000 1.077 64 R HN 0.853 nan 8.270 nan 0.000 0.454 65 D N 3.546 123.760 120.400 -0.310 0.000 2.450 65 D HA -0.025 4.614 4.640 -0.000 0.000 0.247 65 D C 0.885 177.088 176.300 -0.162 0.000 1.162 65 D CA 0.338 54.235 54.000 -0.172 0.000 0.879 65 D CB 1.425 42.163 40.800 -0.103 0.000 1.163 65 D HN 0.695 nan 8.370 nan 0.000 0.472 66 A N 5.109 127.856 122.820 -0.121 0.000 1.884 66 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 66 A C 1.673 179.215 177.584 -0.070 0.000 1.197 66 A CA 2.275 54.256 52.037 -0.092 0.000 0.637 66 A CB -0.266 18.700 19.000 -0.058 0.000 0.827 66 A HN 0.831 nan 8.150 nan 0.000 0.450 67 D N -1.398 118.969 120.400 -0.055 0.000 2.320 67 D HA -0.116 4.524 4.640 -0.000 0.000 0.228 67 D C 2.048 178.325 176.300 -0.037 0.000 0.978 67 D CA 1.752 55.729 54.000 -0.038 0.000 0.905 67 D CB -1.334 39.450 40.800 -0.027 0.000 1.051 67 D HN 0.527 nan 8.370 nan 0.000 0.471 68 T N -1.095 113.434 114.554 -0.041 0.000 2.881 68 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 68 T C 1.232 175.913 174.700 -0.031 0.000 1.068 68 T CA 1.620 63.700 62.100 -0.032 0.000 1.131 68 T CB -0.310 68.537 68.868 -0.034 0.000 0.871 68 T HN 0.087 nan 8.240 nan 0.000 0.479 69 K N -0.255 120.106 120.400 -0.066 0.000 3.391 69 K HA -0.093 4.227 4.320 -0.000 0.000 0.307 69 K C -0.477 176.084 176.600 -0.064 0.000 1.304 69 K CA 0.600 56.835 56.287 -0.086 0.000 0.904 69 K CB -2.355 30.131 32.500 -0.023 0.000 1.293 69 K HN 0.741 nan 8.250 nan 0.000 0.470 70 I N 0.695 121.242 120.570 -0.037 0.000 2.365 70 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 70 I C 0.482 176.643 176.117 0.073 0.000 1.004 70 I CA -0.694 60.662 61.300 0.094 0.000 1.311 70 I CB 0.616 38.636 38.000 0.033 0.000 1.401 70 I HN 0.017 nan 8.210 nan 0.000 0.491 71 W N 6.091 127.552 121.300 0.270 0.000 2.272 71 W HA 0.187 4.847 4.660 -0.000 0.000 0.318 71 W C 0.486 177.130 176.519 0.209 0.000 1.255 71 W CA -0.022 57.435 57.345 0.187 0.000 1.200 71 W CB 0.520 30.036 29.460 0.094 0.000 1.170 71 W HN 0.540 nan 8.180 nan 0.000 0.549 72 N N 1.481 120.388 118.700 0.345 0.000 2.813 72 N HA 0.787 5.527 4.740 -0.000 0.000 0.320 72 N C 0.554 176.195 175.510 0.218 0.000 1.315 72 N CA -0.028 53.158 53.050 0.228 0.000 0.871 72 N CB -0.036 38.526 38.487 0.125 0.000 1.241 72 N HN 0.684 nan 8.380 nan 0.000 0.602 73 G N -0.674 108.204 108.800 0.131 0.000 2.601 73 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.261 73 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.261 73 G C 0.658 175.592 174.900 0.056 0.000 1.289 73 G CA 0.576 45.724 45.100 0.080 0.000 0.920 73 G HN 0.678 nan 8.290 nan 0.000 0.571 74 M N -0.635 118.966 119.600 0.002 0.000 2.159 74 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 74 M C 2.803 179.085 176.300 -0.031 0.000 1.063 74 M CA 2.029 57.309 55.300 -0.032 0.000 1.110 74 M CB -0.562 31.995 32.600 -0.070 0.000 1.374 74 M HN 0.385 nan 8.290 nan 0.000 0.411 75 V N 0.324 120.237 119.914 -0.000 0.000 2.287 75 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 75 V C 2.591 178.621 176.094 -0.107 0.000 1.053 75 V CA 2.230 64.466 62.300 -0.106 0.000 1.027 75 V CB -1.738 30.035 31.823 -0.083 0.000 0.646 75 V HN 0.638 nan 8.190 nan 0.000 0.447 76 G N -0.360 108.496 108.800 0.094 0.000 2.440 76 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 76 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 76 G C 1.441 176.420 174.900 0.131 0.000 1.154 76 G CA 0.751 45.972 45.100 0.202 0.000 0.767 76 G HN 0.518 nan 8.290 nan 0.000 0.552 77 E N 0.430 120.673 120.200 0.070 0.000 2.118 77 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 77 E C 2.644 179.224 176.600 -0.033 0.000 0.992 77 E CA 0.709 57.131 56.400 0.037 0.000 0.804 77 E CB -0.267 29.431 29.700 -0.004 0.000 0.741 77 E HN 0.473 nan 8.360 nan 0.000 0.458 78 L N 0.243 121.397 121.223 -0.115 0.000 2.068 78 L HA -0.105 4.235 4.340 -0.000 0.000 0.204 78 L C 2.616 179.343 176.870 -0.239 0.000 1.076 78 L CA 0.506 55.240 54.840 -0.176 0.000 0.753 78 L CB -0.508 41.412 42.059 -0.231 0.000 0.910 78 L HN -0.046 nan 8.230 nan 0.000 0.439 79 V N -0.782 118.912 119.914 -0.366 0.000 2.332 79 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 79 V C 1.900 177.656 176.094 -0.564 0.000 1.055 79 V CA 1.856 63.817 62.300 -0.565 0.000 1.038 79 V CB -0.648 30.658 31.823 -0.862 0.000 0.651 79 V HN 0.366 nan 8.190 nan 0.000 0.450 80 Y N 0.202 120.480 120.300 -0.038 0.000 2.466 80 Y HA 0.446 4.996 4.550 -0.000 0.000 0.272 80 Y C 1.839 177.722 175.900 -0.028 0.000 1.169 80 Y CA 0.170 58.260 58.100 -0.017 0.000 1.285 80 Y CB -0.272 38.193 38.460 0.007 0.000 1.078 80 Y HN 0.318 nan 8.280 nan 0.000 0.523 81 G N -0.018 108.790 108.800 0.012 0.000 2.136 81 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 81 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 81 G C 1.288 176.192 174.900 0.006 0.000 0.989 81 G CA 0.380 45.478 45.100 -0.004 0.000 0.682 81 G HN 0.226 nan 8.290 nan 0.000 0.522 82 K N -0.248 120.166 120.400 0.023 0.000 2.305 82 K HA 0.507 4.827 4.320 -0.000 0.000 0.199 82 K C 1.220 177.813 176.600 -0.013 0.000 1.047 82 K CA 1.236 57.532 56.287 0.015 0.000 0.976 82 K CB 0.299 32.821 32.500 0.037 0.000 0.765 82 K HN 1.109 nan 8.250 nan 0.000 0.474 83 A N 0.601 123.400 122.820 -0.034 0.000 2.515 83 A HA 0.455 4.775 4.320 -0.000 0.000 0.296 83 A C -0.437 177.099 177.584 -0.080 0.000 1.094 83 A CA -0.644 51.361 52.037 -0.053 0.000 0.718 83 A CB 1.236 20.202 19.000 -0.057 0.000 1.307 83 A HN -0.060 nan 8.150 nan 0.000 0.408 84 D N -0.099 120.244 120.400 -0.094 0.000 2.392 84 D HA 0.239 4.879 4.640 -0.000 0.000 0.206 84 D C -0.046 176.166 176.300 -0.146 0.000 1.046 84 D CA 1.021 54.944 54.000 -0.127 0.000 0.865 84 D CB 0.864 41.571 40.800 -0.155 0.000 0.969 84 D HN 0.465 nan 8.370 nan 0.000 0.509 85 I N -0.219 120.275 120.570 -0.126 0.000 2.882 85 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 85 I C -2.098 173.966 176.117 -0.088 0.000 1.462 85 I CA -0.767 60.463 61.300 -0.117 0.000 1.000 85 I CB 2.110 40.037 38.000 -0.121 0.000 1.340 85 I HN -0.200 nan 8.210 nan 0.000 0.462 86 A N 7.597 130.369 122.820 -0.081 0.000 2.330 86 A HA 0.825 5.145 4.320 -0.000 0.000 0.313 86 A C -1.234 176.339 177.584 -0.018 0.000 1.124 86 A CA -0.397 51.603 52.037 -0.060 0.000 0.774 86 A CB 0.916 19.871 19.000 -0.074 0.000 1.198 86 A HN 0.546 nan 8.150 nan 0.000 0.465 87 I N 2.410 122.964 120.570 -0.027 0.000 2.466 87 I HA 0.626 4.796 4.170 -0.000 0.000 0.279 87 I C 0.205 176.311 176.117 -0.018 0.000 1.033 87 I CA 0.074 61.361 61.300 -0.021 0.000 1.123 87 I CB 1.379 39.334 38.000 -0.076 0.000 1.237 87 I HN 0.850 nan 8.210 nan 0.000 0.460 88 A N 7.527 130.371 122.820 0.040 0.000 2.511 88 A HA 0.697 5.017 4.320 -0.000 0.000 0.293 88 A C -2.821 174.695 177.584 -0.113 0.000 1.098 88 A CA -0.861 51.148 52.037 -0.046 0.000 0.643 88 A CB 1.182 20.118 19.000 -0.106 0.000 1.302 88 A HN 0.346 nan 8.150 nan 0.000 0.446 89 P HA 0.301 nan 4.420 nan 0.000 0.230 89 P C -0.877 175.895 177.300 -0.880 0.000 1.791 89 P CA 0.194 62.501 63.100 -1.321 0.000 1.020 89 P CB -0.386 30.343 31.700 -1.619 0.000 1.977 90 L N 2.137 123.147 121.223 -0.355 0.000 2.257 90 L HA 0.340 4.679 4.340 -0.000 0.000 0.290 90 L C 0.078 176.992 176.870 0.073 0.000 1.044 90 L CA 0.060 54.917 54.840 0.028 0.000 0.810 90 L CB 0.917 43.111 42.059 0.225 0.000 1.193 90 L HN -0.047 nan 8.230 nan 0.000 0.425 91 T N 6.431 121.024 114.554 0.064 0.000 2.870 91 T HA 0.326 4.675 4.350 -0.000 0.000 0.300 91 T C 0.550 175.104 174.700 -0.242 0.000 0.989 91 T CA 0.035 62.144 62.100 0.016 0.000 1.139 91 T CB -0.010 68.857 68.868 -0.002 0.000 0.920 91 T HN 0.403 nan 8.240 nan 0.000 0.537 92 I N 4.657 124.901 120.570 -0.543 0.000 2.505 92 I HA 0.198 4.368 4.170 -0.000 0.000 0.287 92 I C 1.132 176.976 176.117 -0.455 0.000 1.104 92 I CA -0.049 60.634 61.300 -1.029 0.000 1.387 92 I CB 0.012 37.495 38.000 -0.863 0.000 1.404 92 I HN 0.707 nan 8.210 nan 0.000 0.528 93 T N 2.713 117.102 114.554 -0.276 0.000 2.901 93 T HA 0.329 4.679 4.350 -0.000 0.000 0.293 93 T C 0.460 175.167 174.700 0.011 0.000 1.084 93 T CA -0.901 61.155 62.100 -0.074 0.000 1.008 93 T CB 1.891 70.769 68.868 0.016 0.000 1.170 93 T HN 0.365 nan 8.240 nan 0.000 0.509 94 L N 2.471 123.706 121.223 0.021 0.000 2.017 94 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 94 L C 2.647 179.574 176.870 0.095 0.000 1.073 94 L CA 2.562 57.430 54.840 0.046 0.000 0.745 94 L CB -0.986 41.089 42.059 0.027 0.000 0.894 94 L HN 0.781 nan 8.230 nan 0.000 0.432 95 V N -2.430 117.562 119.914 0.130 0.000 2.594 95 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 95 V C 2.542 178.796 176.094 0.266 0.000 1.069 95 V CA 1.915 64.349 62.300 0.224 0.000 1.082 95 V CB -1.100 30.883 31.823 0.268 0.000 0.680 95 V HN 0.480 nan 8.190 nan 0.000 0.469 96 R N 0.365 120.988 120.500 0.204 0.000 2.100 96 R HA 0.009 4.348 4.340 -0.000 0.000 0.220 96 R C 2.398 178.733 176.300 0.058 0.000 1.091 96 R CA 1.267 57.409 56.100 0.069 0.000 0.986 96 R CB -0.252 30.211 30.300 0.272 0.000 0.888 96 R HN 0.632 nan 8.270 nan 0.000 0.444 97 E N 1.262 121.588 120.200 0.210 0.000 2.338 97 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 97 E C 1.129 177.750 176.600 0.034 0.000 1.007 97 E CA 0.915 57.422 56.400 0.179 0.000 0.849 97 E CB 0.211 30.032 29.700 0.202 0.000 0.774 97 E HN 0.307 nan 8.360 nan 0.000 0.506 98 E N -0.752 119.461 120.200 0.022 0.000 2.358 98 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 98 E C 1.580 178.144 176.600 -0.059 0.000 1.010 98 E CA 1.049 57.453 56.400 0.007 0.000 0.856 98 E CB 0.546 30.283 29.700 0.061 0.000 0.795 98 E HN 0.350 nan 8.360 nan 0.000 0.504 99 V N -1.944 117.865 119.914 -0.174 0.000 3.562 99 V HA 0.294 4.414 4.120 -0.000 0.000 0.270 99 V C 0.568 176.450 176.094 -0.352 0.000 1.418 99 V CA -0.401 61.723 62.300 -0.293 0.000 1.033 99 V CB -0.191 31.320 31.823 -0.522 0.000 0.820 99 V HN 0.106 nan 8.190 nan 0.000 0.441 100 I N -2.854 117.507 120.570 -0.348 0.000 3.174 100 I HA 0.760 4.930 4.170 -0.000 0.000 0.313 100 I C -1.626 174.295 176.117 -0.327 0.000 1.155 100 I CA -0.793 60.278 61.300 -0.382 0.000 0.977 100 I CB 2.257 39.937 38.000 -0.533 0.000 1.248 100 I HN -0.200 nan 8.210 nan 0.000 0.453 101 D N 1.802 122.009 120.400 -0.322 0.000 2.181 101 D HA 0.583 5.223 4.640 -0.000 0.000 0.248 101 D C -1.317 174.803 176.300 -0.299 0.000 1.020 101 D CA 0.242 54.122 54.000 -0.201 0.000 0.891 101 D CB 1.977 42.709 40.800 -0.114 0.000 1.187 101 D HN 0.299 nan 8.370 nan 0.000 0.443 102 F N 0.283 120.216 119.950 -0.028 0.000 2.546 102 F HA 0.273 4.800 4.527 -0.000 0.000 0.320 102 F C 0.999 176.809 175.800 0.016 0.000 1.076 102 F CA -0.778 57.221 58.000 -0.002 0.000 0.928 102 F CB 1.602 40.599 39.000 -0.004 0.000 1.189 102 F HN 0.148 nan 8.300 nan 0.000 0.465 103 S N 1.901 117.767 115.700 0.276 0.000 2.655 103 S HA 0.452 4.921 4.470 -0.000 0.000 0.265 103 S C -0.178 174.521 174.600 0.163 0.000 1.240 103 S CA -1.020 57.288 58.200 0.180 0.000 0.986 103 S CB 0.708 64.016 63.200 0.181 0.000 0.985 103 S HN 0.383 nan 8.310 nan 0.000 0.562 104 K N 2.031 122.497 120.400 0.110 0.000 2.380 104 K HA 0.266 4.586 4.320 -0.000 0.000 0.267 104 K C -2.255 174.395 176.600 0.085 0.000 0.990 104 K CA -1.748 54.579 56.287 0.067 0.000 0.946 104 K CB -0.318 32.211 32.500 0.047 0.000 0.937 104 K HN 0.551 nan 8.250 nan 0.000 0.491 105 P HA -0.045 nan 4.420 nan 0.000 0.267 105 P C 0.038 177.368 177.300 0.049 0.000 1.200 105 P CA 0.202 63.270 63.100 -0.053 0.000 0.772 105 P CB 0.160 31.762 31.700 -0.164 0.000 0.855 106 F N 0.149 120.151 119.950 0.086 0.000 2.682 106 F HA 0.580 5.106 4.527 -0.000 0.000 0.308 106 F C 0.352 176.222 175.800 0.116 0.000 1.093 106 F CA -0.633 57.437 58.000 0.116 0.000 1.244 106 F CB 0.280 39.387 39.000 0.179 0.000 1.052 106 F HN 0.107 nan 8.300 nan 0.000 0.573 107 M N 0.730 120.172 119.600 -0.263 0.000 2.365 107 M HA 0.473 4.953 4.480 -0.000 0.000 0.288 107 M C -1.658 174.392 176.300 -0.418 0.000 1.152 107 M CA -0.236 54.909 55.300 -0.258 0.000 0.948 107 M CB 2.097 34.555 32.600 -0.236 0.000 1.729 107 M HN -0.095 nan 8.290 nan 0.000 0.487 108 S N 5.459 120.970 115.700 -0.316 0.000 2.451 108 S HA 0.882 5.352 4.470 -0.000 0.000 0.301 108 S C -0.954 173.439 174.600 -0.344 0.000 1.116 108 S CA -0.803 57.209 58.200 -0.314 0.000 1.093 108 S CB 1.227 64.309 63.200 -0.196 0.000 1.017 108 S HN 0.572 nan 8.310 nan 0.000 0.482 109 L N -0.012 120.979 121.223 -0.386 0.000 2.816 109 L HA 1.051 5.391 4.340 -0.000 0.000 0.262 109 L C -0.303 176.397 176.870 -0.283 0.000 1.106 109 L CA -0.869 53.771 54.840 -0.332 0.000 0.973 109 L CB 0.899 42.700 42.059 -0.429 0.000 1.570 109 L HN 0.766 nan 8.230 nan 0.000 0.379 110 G N -0.348 108.310 108.800 -0.238 0.000 2.677 110 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 110 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 110 G C -1.403 173.351 174.900 -0.243 0.000 1.435 110 G CA -0.814 44.136 45.100 -0.250 0.000 0.826 110 G HN 0.587 nan 8.290 nan 0.000 0.491 111 I N 1.557 121.923 120.570 -0.340 0.000 2.588 111 I HA 0.351 4.521 4.170 -0.000 0.000 0.283 111 I C 0.896 176.886 176.117 -0.212 0.000 1.119 111 I CA 0.311 61.421 61.300 -0.316 0.000 1.419 111 I CB 1.196 38.876 38.000 -0.534 0.000 1.394 111 I HN 0.622 nan 8.210 nan 0.000 0.562 112 S N 6.103 121.726 115.700 -0.129 0.000 2.732 112 S HA 0.718 5.188 4.470 -0.000 0.000 0.293 112 S C -0.771 173.800 174.600 -0.049 0.000 1.159 112 S CA -0.966 57.192 58.200 -0.070 0.000 0.847 112 S CB 1.764 64.942 63.200 -0.036 0.000 1.169 112 S HN 0.394 nan 8.310 nan 0.000 0.501 113 I N 1.400 121.957 120.570 -0.021 0.000 2.404 113 I HA 0.435 4.605 4.170 -0.000 0.000 0.293 113 I C -0.409 175.717 176.117 0.016 0.000 0.992 113 I CA -0.541 60.750 61.300 -0.017 0.000 1.149 113 I CB 1.804 39.790 38.000 -0.023 0.000 1.315 113 I HN 0.646 nan 8.210 nan 0.000 0.446 114 M N 8.474 128.100 119.600 0.043 0.000 2.227 114 M HA 0.634 5.113 4.480 -0.000 0.000 0.335 114 M C -1.246 175.108 176.300 0.090 0.000 1.053 114 M CA -0.511 54.845 55.300 0.094 0.000 0.973 114 M CB 1.366 34.072 32.600 0.176 0.000 1.623 114 M HN 0.625 nan 8.290 nan 0.000 0.434 115 I N 0.981 121.594 120.570 0.072 0.000 3.002 115 I HA 0.669 4.839 4.170 -0.000 0.000 0.310 115 I C -1.042 175.118 176.117 0.072 0.000 1.087 115 I CA -1.215 60.123 61.300 0.063 0.000 1.017 115 I CB 1.785 39.806 38.000 0.034 0.000 1.226 115 I HN 0.597 nan 8.210 nan 0.000 0.443 116 K N 2.749 123.191 120.400 0.071 0.000 2.298 116 K HA 0.263 4.582 4.320 -0.000 0.000 0.280 116 K C -0.528 176.101 176.600 0.047 0.000 1.032 116 K CA -0.069 56.256 56.287 0.064 0.000 0.958 116 K CB 0.711 33.251 32.500 0.067 0.000 0.978 116 K HN 0.557 nan 8.250 nan 0.000 0.472 117 K N 2.350 122.775 120.400 0.041 0.000 2.511 117 K HA 0.050 4.369 4.320 -0.000 0.000 0.280 117 K C 0.759 177.376 176.600 0.028 0.000 1.008 117 K CA 1.281 57.587 56.287 0.032 0.000 1.050 117 K CB 0.128 32.645 32.500 0.028 0.000 0.889 117 K HN 0.923 nan 8.250 nan 0.000 0.484 118 G N 2.145 110.959 108.800 0.023 0.000 2.213 118 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 118 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 118 G C 0.238 175.149 174.900 0.019 0.000 0.992 118 G CA -0.069 45.043 45.100 0.020 0.000 0.632 118 G HN 0.581 nan 8.290 nan 0.000 0.511 119 T N 3.130 117.697 114.554 0.022 0.000 2.888 119 T HA 0.437 4.787 4.350 -0.000 0.000 0.301 119 T C -1.927 172.779 174.700 0.009 0.000 1.001 119 T CA 0.082 62.194 62.100 0.019 0.000 1.147 119 T CB 1.369 70.251 68.868 0.024 0.000 0.931 119 T HN 0.076 nan 8.240 nan 0.000 0.541 120 P HA 0.304 nan 4.420 nan 0.000 0.226 120 P C -0.896 176.397 177.300 -0.011 0.000 1.783 120 P CA -0.028 63.072 63.100 -0.001 0.000 0.980 120 P CB -0.218 31.481 31.700 -0.001 0.000 1.967 121 I N 1.192 121.755 120.570 -0.013 0.000 2.534 121 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 121 I C 0.823 176.928 176.117 -0.019 0.000 1.077 121 I CA -0.337 60.947 61.300 -0.027 0.000 1.051 121 I CB 2.591 40.566 38.000 -0.042 0.000 1.234 121 I HN 0.038 nan 8.210 nan 0.000 0.425 122 E N 2.727 122.916 120.200 -0.019 0.000 2.572 122 E HA 0.168 4.518 4.350 -0.000 0.000 0.220 122 E C -0.020 176.575 176.600 -0.008 0.000 0.945 122 E CA 0.275 56.669 56.400 -0.010 0.000 1.070 122 E CB 1.258 30.954 29.700 -0.006 0.000 1.090 122 E HN 0.763 nan 8.360 nan 0.000 0.506 123 S N -2.141 113.549 115.700 -0.016 0.000 2.655 123 S HA 0.529 4.999 4.470 -0.000 0.000 0.266 123 S C 0.725 175.320 174.600 -0.008 0.000 1.149 123 S CA -0.160 58.040 58.200 0.001 0.000 0.818 123 S CB 0.948 64.154 63.200 0.011 0.000 1.130 123 S HN -0.091 nan 8.310 nan 0.000 0.476 124 A N 0.481 123.332 122.820 0.052 0.000 1.930 124 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 124 A C 1.919 179.524 177.584 0.034 0.000 1.175 124 A CA 1.762 53.853 52.037 0.090 0.000 0.627 124 A CB -1.143 18.070 19.000 0.354 0.000 0.815 124 A HN 0.925 nan 8.150 nan 0.000 0.443 125 E N -0.138 120.077 120.200 0.025 0.000 2.110 125 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 125 E C 1.146 177.727 176.600 -0.032 0.000 0.988 125 E CA 1.347 57.742 56.400 -0.009 0.000 0.804 125 E CB -0.102 29.587 29.700 -0.018 0.000 0.745 125 E HN 0.516 nan 8.360 nan 0.000 0.458 126 D N 0.436 120.811 120.400 -0.042 0.000 2.117 126 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 126 D C 2.067 178.310 176.300 -0.096 0.000 0.987 126 D CA 0.771 54.738 54.000 -0.056 0.000 0.829 126 D CB -0.170 40.600 40.800 -0.049 0.000 0.961 126 D HN 0.253 nan 8.370 nan 0.000 0.460 127 L N 0.841 121.961 121.223 -0.171 0.000 2.056 127 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 127 L C 2.489 179.217 176.870 -0.236 0.000 1.078 127 L CA 1.369 56.008 54.840 -0.334 0.000 0.749 127 L CB -0.504 41.112 42.059 -0.738 0.000 0.901 127 L HN 0.082 nan 8.230 nan 0.000 0.433 128 S N -0.660 114.962 115.700 -0.130 0.000 2.447 128 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 128 S C 1.681 176.282 174.600 0.002 0.000 1.006 128 S CA 0.741 58.944 58.200 0.005 0.000 0.957 128 S CB -0.229 63.006 63.200 0.059 0.000 0.773 128 S HN 0.376 nan 8.310 nan 0.000 0.507 129 K N 0.939 121.325 120.400 -0.025 0.000 2.437 129 K HA 0.170 4.490 4.320 -0.000 0.000 0.198 129 K C 0.179 176.764 176.600 -0.025 0.000 1.024 129 K CA -0.062 56.214 56.287 -0.018 0.000 1.148 129 K CB 0.258 32.747 32.500 -0.018 0.000 0.860 129 K HN 0.691 nan 8.250 nan 0.000 0.515 130 Q N -2.493 117.284 119.800 -0.038 0.000 2.615 130 Q HA 0.366 4.705 4.340 -0.000 0.000 0.298 130 Q C 0.029 175.988 176.000 -0.068 0.000 1.023 130 Q CA -0.837 54.941 55.803 -0.041 0.000 0.768 130 Q CB 1.327 30.044 28.738 -0.035 0.000 1.500 130 Q HN -0.167 nan 8.270 nan 0.000 0.441 131 T N -1.055 113.460 114.554 -0.065 0.000 3.009 131 T HA 0.077 4.427 4.350 -0.000 0.000 0.267 131 T C 0.702 175.368 174.700 -0.057 0.000 0.942 131 T CA 0.437 62.475 62.100 -0.103 0.000 0.883 131 T CB 0.247 69.076 68.868 -0.065 0.000 1.192 131 T HN 0.661 nan 8.240 nan 0.000 0.524 132 E N 1.903 122.088 120.200 -0.024 0.000 2.077 132 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 132 E C 0.280 176.892 176.600 0.020 0.000 0.989 132 E CA 0.888 57.289 56.400 0.002 0.000 0.800 132 E CB -0.151 29.552 29.700 0.005 0.000 0.746 132 E HN 0.512 nan 8.360 nan 0.000 0.452 133 I N 1.346 121.930 120.570 0.023 0.000 2.304 133 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 133 I C 0.178 176.356 176.117 0.102 0.000 1.018 133 I CA -0.730 60.607 61.300 0.061 0.000 1.260 133 I CB 1.326 39.353 38.000 0.045 0.000 1.390 133 I HN 0.062 nan 8.210 nan 0.000 0.475 134 A N 7.035 129.934 122.820 0.132 0.000 2.287 134 A HA 0.742 5.062 4.320 -0.000 0.000 0.273 134 A C -0.942 176.702 177.584 0.100 0.000 1.091 134 A CA -0.051 52.073 52.037 0.145 0.000 0.817 134 A CB 0.534 19.686 19.000 0.252 0.000 1.069 134 A HN 0.710 nan 8.150 nan 0.000 0.492 135 Y N -2.655 117.636 120.300 -0.014 0.000 2.558 135 Y HA 0.711 5.261 4.550 -0.000 0.000 0.333 135 Y C -0.090 175.724 175.900 -0.144 0.000 1.125 135 Y CA -0.584 57.327 58.100 -0.315 0.000 1.039 135 Y CB 0.621 38.954 38.460 -0.212 0.000 1.331 135 Y HN 1.133 nan 8.280 nan 0.000 0.456 136 G N 0.075 108.845 108.800 -0.049 0.000 2.749 136 G HA2 0.689 4.649 3.960 -0.000 0.000 0.300 136 G HA3 0.689 4.649 3.960 -0.000 0.000 0.300 136 G C -1.216 173.842 174.900 0.264 0.000 1.352 136 G CA -0.395 44.707 45.100 0.004 0.000 0.789 136 G HN 1.230 nan 8.290 nan 0.000 0.509 137 T N -2.725 112.086 114.554 0.429 0.000 2.716 137 T HA 0.685 5.035 4.350 -0.000 0.000 0.286 137 T C -0.700 174.384 174.700 0.640 0.000 1.052 137 T CA -0.626 61.751 62.100 0.461 0.000 1.024 137 T CB 1.397 70.501 68.868 0.392 0.000 1.349 137 T HN 0.945 nan 8.240 nan 0.000 0.525 138 L N 1.166 122.665 121.223 0.460 0.000 2.436 138 L HA 0.506 4.846 4.340 -0.000 0.000 0.265 138 L C -0.365 176.681 176.870 0.294 0.000 1.168 138 L CA 0.078 55.158 54.840 0.400 0.000 0.815 138 L CB 0.165 42.399 42.059 0.292 0.000 1.109 138 L HN 0.649 nan 8.230 nan 0.000 0.462 139 D N 1.271 121.813 120.400 0.237 0.000 2.329 139 D HA 0.223 4.863 4.640 -0.000 0.000 0.246 139 D C 0.170 176.543 176.300 0.121 0.000 1.111 139 D CA 0.301 54.378 54.000 0.128 0.000 0.941 139 D CB 1.139 42.009 40.800 0.117 0.000 1.169 139 D HN 0.647 nan 8.370 nan 0.000 0.441 140 S N -0.411 115.329 115.700 0.067 0.000 3.491 140 S HA -0.075 4.395 4.470 -0.000 0.000 0.371 140 S C 0.362 175.045 174.600 0.138 0.000 0.980 140 S CA 0.663 58.916 58.200 0.087 0.000 1.204 140 S CB -1.213 62.049 63.200 0.104 0.000 0.915 140 S HN 0.715 nan 8.310 nan 0.000 0.482 141 G N 0.342 109.205 108.800 0.105 0.000 2.766 141 G HA2 0.637 4.597 3.960 -0.000 0.000 0.288 141 G HA3 0.637 4.597 3.960 -0.000 0.000 0.288 141 G C 0.566 175.503 174.900 0.061 0.000 1.408 141 G CA -0.058 45.096 45.100 0.088 0.000 0.852 141 G HN 0.604 nan 8.290 nan 0.000 0.487 142 S N -1.090 114.626 115.700 0.028 0.000 2.423 142 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 142 S C 2.022 176.643 174.600 0.036 0.000 1.014 142 S CA 2.090 60.305 58.200 0.025 0.000 0.965 142 S CB -0.423 62.771 63.200 -0.010 0.000 0.785 142 S HN 0.470 nan 8.310 nan 0.000 0.495 143 T N 2.270 116.845 114.554 0.034 0.000 2.737 143 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 143 T C 1.765 176.641 174.700 0.293 0.000 1.038 143 T CA 1.577 63.739 62.100 0.103 0.000 1.144 143 T CB -0.293 68.625 68.868 0.084 0.000 0.866 143 T HN 0.546 nan 8.240 nan 0.000 0.434 144 K N 0.765 121.309 120.400 0.239 0.000 2.057 144 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 144 K C 2.253 178.884 176.600 0.051 0.000 1.049 144 K CA 1.157 57.591 56.287 0.245 0.000 0.931 144 K CB 0.054 32.614 32.500 0.100 0.000 0.714 144 K HN 0.203 nan 8.250 nan 0.000 0.440 145 E N 0.116 120.314 120.200 -0.003 0.000 2.110 145 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 145 E C 1.793 178.313 176.600 -0.134 0.000 0.988 145 E CA 0.898 57.233 56.400 -0.108 0.000 0.804 145 E CB -0.311 29.363 29.700 -0.043 0.000 0.745 145 E HN 0.356 nan 8.360 nan 0.000 0.458 146 F N 0.982 120.816 119.950 -0.193 0.000 2.091 146 F HA -0.262 4.264 4.527 -0.000 0.000 0.299 146 F C 2.034 177.605 175.800 -0.382 0.000 1.103 146 F CA 1.503 59.315 58.000 -0.314 0.000 1.228 146 F CB -0.387 38.348 39.000 -0.441 0.000 0.984 146 F HN -0.113 nan 8.300 nan 0.000 0.477 147 F N 0.466 120.335 119.950 -0.136 0.000 2.146 147 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 147 F C 2.693 178.112 175.800 -0.635 0.000 1.096 147 F CA 1.699 59.586 58.000 -0.189 0.000 1.275 147 F CB -0.864 38.285 39.000 0.248 0.000 1.008 147 F HN -0.121 nan 8.300 nan 0.000 0.480 148 R N 0.294 120.212 120.500 -0.969 0.000 2.152 148 R HA -0.096 4.243 4.340 -0.000 0.000 0.232 148 R C 1.694 177.561 176.300 -0.721 0.000 1.117 148 R CA 1.155 56.314 56.100 -1.569 0.000 0.981 148 R CB 0.058 29.598 30.300 -1.267 0.000 0.870 148 R HN 0.026 nan 8.270 nan 0.000 0.451 149 R N -0.140 120.065 120.500 -0.491 0.000 2.334 149 R HA 0.155 4.495 4.340 -0.000 0.000 0.212 149 R C 0.555 176.671 176.300 -0.307 0.000 0.897 149 R CA 0.063 55.969 56.100 -0.323 0.000 1.056 149 R CB 0.116 30.262 30.300 -0.256 0.000 1.046 149 R HN 0.021 nan 8.270 nan 0.000 0.513 150 S N 1.242 116.698 115.700 -0.407 0.000 2.558 150 S HA 0.021 4.491 4.470 -0.000 0.000 0.288 150 S C 0.891 175.416 174.600 -0.125 0.000 1.318 150 S CA 0.217 58.208 58.200 -0.349 0.000 1.056 150 S CB 0.731 63.700 63.200 -0.385 0.000 0.853 150 S HN 0.051 nan 8.310 nan 0.000 0.505 151 K N 2.547 122.898 120.400 -0.083 0.000 2.447 151 K HA 0.318 4.637 4.320 -0.000 0.000 0.205 151 K C -0.093 176.497 176.600 -0.017 0.000 1.059 151 K CA -0.263 56.004 56.287 -0.032 0.000 1.065 151 K CB 0.040 32.516 32.500 -0.040 0.000 0.885 151 K HN 0.701 nan 8.250 nan 0.000 0.545 152 I N -1.433 119.127 120.570 -0.017 0.000 2.396 152 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 152 I C 1.136 177.204 176.117 -0.082 0.000 0.999 152 I CA -0.115 61.141 61.300 -0.074 0.000 1.310 152 I CB 1.502 39.412 38.000 -0.149 0.000 1.404 152 I HN 0.046 nan 8.210 nan 0.000 0.496 153 A N 5.554 128.325 122.820 -0.082 0.000 1.873 153 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 153 A C 2.038 179.601 177.584 -0.035 0.000 1.269 153 A CA 3.069 55.080 52.037 -0.043 0.000 0.671 153 A CB -1.550 17.420 19.000 -0.051 0.000 0.842 153 A HN 0.827 nan 8.150 nan 0.000 0.460 154 V N -0.976 118.844 119.914 -0.156 0.000 2.250 154 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 154 V C 2.422 178.591 176.094 0.124 0.000 1.060 154 V CA 2.542 64.772 62.300 -0.116 0.000 1.030 154 V CB -1.104 30.525 31.823 -0.322 0.000 0.643 154 V HN 0.563 nan 8.190 nan 0.000 0.445 155 F N 0.306 120.375 119.950 0.200 0.000 2.206 155 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 155 F C 2.420 178.439 175.800 0.364 0.000 1.090 155 F CA 1.113 59.312 58.000 0.332 0.000 1.323 155 F CB -1.116 37.972 39.000 0.148 0.000 1.028 155 F HN 0.296 nan 8.300 nan 0.000 0.492 156 D N 0.809 121.434 120.400 0.375 0.000 2.144 156 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 156 D C 2.153 178.667 176.300 0.356 0.000 0.978 156 D CA 1.059 55.263 54.000 0.340 0.000 0.833 156 D CB -0.009 40.909 40.800 0.196 0.000 0.961 156 D HN 0.299 nan 8.370 nan 0.000 0.470 157 K N -0.165 120.402 120.400 0.280 0.000 2.026 157 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 157 K C 2.502 179.296 176.600 0.325 0.000 1.048 157 K CA 1.080 57.511 56.287 0.240 0.000 0.929 157 K CB -0.017 32.584 32.500 0.168 0.000 0.713 157 K HN 0.133 nan 8.250 nan 0.000 0.439 158 M N -0.358 119.499 119.600 0.429 0.000 2.117 158 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 158 M C 2.120 178.704 176.300 0.472 0.000 1.065 158 M CA 1.641 57.259 55.300 0.530 0.000 1.114 158 M CB -0.500 32.438 32.600 0.564 0.000 1.361 158 M HN 0.438 nan 8.290 nan 0.000 0.408 159 W N 1.310 122.803 121.300 0.321 0.000 2.355 159 W HA -0.187 4.472 4.660 -0.000 0.000 0.309 159 W C 1.729 178.349 176.519 0.168 0.000 1.206 159 W CA 1.821 59.313 57.345 0.244 0.000 1.284 159 W CB -0.415 29.216 29.460 0.286 0.000 1.145 159 W HN 0.171 nan 8.180 nan 0.000 0.502 160 T N 0.582 115.190 114.554 0.090 0.000 2.699 160 T HA -0.336 4.014 4.350 -0.000 0.000 0.268 160 T C 1.322 175.940 174.700 -0.137 0.000 1.036 160 T CA 2.198 64.258 62.100 -0.067 0.000 1.147 160 T CB -0.929 67.989 68.868 0.083 0.000 0.862 160 T HN 0.408 nan 8.240 nan 0.000 0.446 161 Y N 1.525 121.749 120.300 -0.126 0.000 2.153 161 Y HA -0.026 4.524 4.550 -0.000 0.000 0.289 161 Y C 2.302 178.011 175.900 -0.317 0.000 1.127 161 Y CA 1.176 59.165 58.100 -0.185 0.000 1.131 161 Y CB -0.519 37.854 38.460 -0.144 0.000 0.995 161 Y HN 0.094 nan 8.280 nan 0.000 0.505 162 M N 0.854 120.023 119.600 -0.718 0.000 2.080 162 M HA -0.220 4.259 4.480 -0.000 0.000 0.260 162 M C 2.319 178.210 176.300 -0.681 0.000 1.068 162 M CA 2.398 57.175 55.300 -0.872 0.000 1.109 162 M CB -0.541 31.814 32.600 -0.408 0.000 1.342 162 M HN 0.369 nan 8.290 nan 0.000 0.405 163 R N -0.503 119.548 120.500 -0.748 0.000 2.241 163 R HA -0.019 4.321 4.340 -0.000 0.000 0.224 163 R C 1.062 177.140 176.300 -0.369 0.000 1.101 163 R CA 1.588 57.289 56.100 -0.664 0.000 0.995 163 R CB -0.319 29.231 30.300 -1.249 0.000 0.870 163 R HN 0.136 nan 8.270 nan 0.000 0.463 164 S N -0.232 115.226 115.700 -0.403 0.000 2.603 164 S HA 0.360 4.829 4.470 -0.000 0.000 0.232 164 S C 0.216 174.638 174.600 -0.297 0.000 1.016 164 S CA -0.151 57.885 58.200 -0.273 0.000 0.976 164 S CB 1.141 64.219 63.200 -0.205 0.000 0.921 164 S HN 0.510 nan 8.310 nan 0.000 0.516 165 A N 1.982 124.511 122.820 -0.485 0.000 2.462 165 A HA 0.446 4.765 4.320 -0.000 0.000 0.243 165 A C 0.090 177.511 177.584 -0.272 0.000 1.076 165 A CA 0.248 51.998 52.037 -0.479 0.000 0.773 165 A CB 0.246 18.730 19.000 -0.859 0.000 1.010 165 A HN 0.414 nan 8.150 nan 0.000 0.493 166 E N 1.809 121.906 120.200 -0.172 0.000 2.275 166 E HA 0.427 4.777 4.350 -0.000 0.000 0.270 166 E C -2.317 174.238 176.600 -0.075 0.000 0.882 166 E CA -1.504 54.832 56.400 -0.107 0.000 0.758 166 E CB 1.538 31.192 29.700 -0.076 0.000 1.195 166 E HN 0.767 nan 8.360 nan 0.000 0.419 167 P HA 0.051 nan 4.420 nan 0.000 0.273 167 P C -0.065 177.172 177.300 -0.104 0.000 1.250 167 P CA -0.507 62.551 63.100 -0.071 0.000 0.793 167 P CB 0.840 32.505 31.700 -0.057 0.000 1.011 168 S N -0.606 115.044 115.700 -0.083 0.000 2.561 168 S HA 0.002 4.472 4.470 -0.000 0.000 0.294 168 S C 1.135 175.635 174.600 -0.166 0.000 1.294 168 S CA -0.139 58.003 58.200 -0.097 0.000 1.055 168 S CB -0.160 63.056 63.200 0.028 0.000 0.819 168 S HN 0.356 nan 8.310 nan 0.000 0.503 169 V N 2.886 122.584 119.914 -0.360 0.000 3.621 169 V HA 0.454 4.573 4.120 -0.000 0.000 0.285 169 V C 0.140 176.097 176.094 -0.230 0.000 1.346 169 V CA -0.244 61.893 62.300 -0.273 0.000 1.104 169 V CB -0.965 30.630 31.823 -0.380 0.000 0.913 169 V HN 0.602 nan 8.190 nan 0.000 0.432 170 F N 1.905 121.910 119.950 0.092 0.000 2.371 170 F HA 0.697 5.224 4.527 -0.000 0.000 0.329 170 F C 0.352 176.217 175.800 0.108 0.000 1.107 170 F CA -0.752 57.333 58.000 0.143 0.000 1.137 170 F CB 1.484 40.551 39.000 0.112 0.000 1.214 170 F HN 0.048 nan 8.300 nan 0.000 0.536 171 V N 0.271 120.389 119.914 0.339 0.000 3.001 171 V HA 0.581 4.701 4.120 -0.000 0.000 0.314 171 V C 0.556 176.765 176.094 0.192 0.000 1.099 171 V CA -1.120 61.288 62.300 0.179 0.000 0.989 171 V CB 2.117 33.981 31.823 0.067 0.000 1.040 171 V HN 0.781 nan 8.190 nan 0.000 0.434 172 R N 0.760 121.334 120.500 0.124 0.000 2.119 172 R HA 0.160 4.500 4.340 -0.000 0.000 0.222 172 R C 0.647 177.032 176.300 0.142 0.000 1.088 172 R CA 1.423 57.596 56.100 0.121 0.000 0.984 172 R CB 0.064 30.411 30.300 0.078 0.000 0.884 172 R HN 0.981 nan 8.270 nan 0.000 0.447 173 T N -4.593 110.039 114.554 0.129 0.000 2.883 173 T HA 0.217 4.567 4.350 -0.000 0.000 0.301 173 T C 0.816 175.613 174.700 0.162 0.000 1.158 173 T CA -0.820 61.372 62.100 0.154 0.000 1.007 173 T CB 2.098 71.029 68.868 0.104 0.000 1.186 173 T HN -0.199 nan 8.240 nan 0.000 0.499 174 T N 1.479 116.170 114.554 0.229 0.000 2.665 174 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 174 T C 2.395 177.173 174.700 0.129 0.000 1.035 174 T CA 1.985 64.247 62.100 0.269 0.000 1.151 174 T CB -0.895 68.151 68.868 0.298 0.000 0.862 174 T HN 0.883 nan 8.240 nan 0.000 0.438 175 A N 1.106 123.989 122.820 0.105 0.000 1.940 175 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 175 A C 2.191 179.769 177.584 -0.009 0.000 1.176 175 A CA 2.042 54.115 52.037 0.059 0.000 0.631 175 A CB -0.628 18.410 19.000 0.062 0.000 0.814 175 A HN 0.645 nan 8.150 nan 0.000 0.446 176 E N -0.740 119.442 120.200 -0.029 0.000 2.106 176 E HA -0.096 4.253 4.350 -0.000 0.000 0.192 176 E C 2.038 178.518 176.600 -0.199 0.000 0.984 176 E CA 0.913 57.264 56.400 -0.081 0.000 0.806 176 E CB -0.346 29.328 29.700 -0.044 0.000 0.750 176 E HN 0.540 nan 8.360 nan 0.000 0.458 177 G N 0.205 108.789 108.800 -0.360 0.000 2.403 177 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 177 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 177 G C 1.619 176.240 174.900 -0.464 0.000 1.154 177 G CA 0.675 45.290 45.100 -0.810 0.000 0.784 177 G HN 0.199 nan 8.290 nan 0.000 0.538 178 V N 1.553 121.333 119.914 -0.224 0.000 2.358 178 V HA -0.106 4.013 4.120 -0.000 0.000 0.246 178 V C 3.306 179.393 176.094 -0.011 0.000 1.047 178 V CA 1.932 64.227 62.300 -0.009 0.000 1.035 178 V CB -0.746 31.117 31.823 0.066 0.000 0.658 178 V HN 0.454 nan 8.190 nan 0.000 0.452 179 A N 0.060 122.851 122.820 -0.048 0.000 1.902 179 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 179 A C 2.396 179.944 177.584 -0.061 0.000 1.181 179 A CA 2.092 54.105 52.037 -0.041 0.000 0.623 179 A CB -0.568 18.403 19.000 -0.048 0.000 0.818 179 A HN 0.485 nan 8.150 nan 0.000 0.443 180 R N -0.494 119.928 120.500 -0.131 0.000 2.081 180 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 180 R C 1.934 178.213 176.300 -0.035 0.000 1.131 180 R CA 1.711 57.684 56.100 -0.211 0.000 0.960 180 R CB -0.404 29.567 30.300 -0.548 0.000 0.856 180 R HN 0.306 nan 8.270 nan 0.000 0.436 181 V N 0.871 120.865 119.914 0.132 0.000 2.261 181 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 181 V C 2.358 178.525 176.094 0.121 0.000 1.047 181 V CA 2.035 64.481 62.300 0.243 0.000 1.015 181 V CB -0.483 31.481 31.823 0.235 0.000 0.642 181 V HN 0.386 nan 8.190 nan 0.000 0.446 182 R N -0.067 120.476 120.500 0.071 0.000 2.120 182 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 182 R C 2.113 178.431 176.300 0.031 0.000 1.123 182 R CA 1.261 57.389 56.100 0.046 0.000 0.975 182 R CB -0.193 30.125 30.300 0.030 0.000 0.866 182 R HN 0.485 nan 8.270 nan 0.000 0.446 183 K N -0.637 119.773 120.400 0.016 0.000 2.367 183 K HA 0.141 4.461 4.320 -0.000 0.000 0.194 183 K C 1.161 177.767 176.600 0.009 0.000 1.027 183 K CA 0.175 56.464 56.287 0.003 0.000 1.075 183 K CB 0.751 33.239 32.500 -0.021 0.000 0.845 183 K HN -0.076 nan 8.250 nan 0.000 0.529 184 S N 1.085 116.805 115.700 0.034 0.000 2.593 184 S HA 0.061 4.530 4.470 -0.000 0.000 0.217 184 S C -0.111 174.525 174.600 0.060 0.000 0.966 184 S CA 0.117 58.349 58.200 0.052 0.000 0.914 184 S CB -0.067 63.200 63.200 0.112 0.000 0.776 184 S HN 0.235 nan 8.310 nan 0.000 0.523 185 K N 0.232 120.662 120.400 0.049 0.000 3.016 185 K HA -0.227 4.093 4.320 -0.000 0.000 0.262 185 K C 0.796 177.427 176.600 0.051 0.000 1.043 185 K CA 0.295 56.608 56.287 0.043 0.000 0.761 185 K CB -2.153 30.366 32.500 0.031 0.000 1.230 185 K HN 0.581 nan 8.250 nan 0.000 0.485 186 G N -0.256 108.585 108.800 0.069 0.000 2.175 186 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 186 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 186 G C 0.543 175.490 174.900 0.079 0.000 0.982 186 G CA 0.419 45.559 45.100 0.067 0.000 0.641 186 G HN 0.193 nan 8.290 nan 0.000 0.527 187 K N -0.705 119.756 120.400 0.101 0.000 2.417 187 K HA 0.307 4.627 4.320 -0.000 0.000 0.196 187 K C -0.180 176.537 176.600 0.195 0.000 1.023 187 K CA -0.138 56.218 56.287 0.114 0.000 1.122 187 K CB 0.318 32.873 32.500 0.092 0.000 0.850 187 K HN 0.572 nan 8.250 nan 0.000 0.521 188 Y N 0.105 120.443 120.300 0.063 0.000 2.433 188 Y HA 0.487 5.036 4.550 -0.000 0.000 0.337 188 Y C -1.479 174.493 175.900 0.120 0.000 1.026 188 Y CA -1.306 56.847 58.100 0.090 0.000 1.037 188 Y CB 1.591 40.085 38.460 0.057 0.000 1.245 188 Y HN -0.030 nan 8.280 nan 0.000 0.443 189 A N 5.000 127.576 122.820 -0.408 0.000 2.350 189 A HA 0.653 4.973 4.320 -0.000 0.000 0.324 189 A C -2.415 174.946 177.584 -0.372 0.000 1.118 189 A CA -0.562 51.341 52.037 -0.222 0.000 0.783 189 A CB 0.876 19.812 19.000 -0.107 0.000 1.236 189 A HN 0.683 nan 8.150 nan 0.000 0.457 190 Y N 1.832 122.014 120.300 -0.198 0.000 2.364 190 Y HA 0.617 5.166 4.550 -0.000 0.000 0.340 190 Y C -1.030 174.882 175.900 0.021 0.000 0.975 190 Y CA -1.335 56.728 58.100 -0.062 0.000 1.089 190 Y CB 1.461 40.009 38.460 0.147 0.000 1.192 190 Y HN 0.552 nan 8.280 nan 0.000 0.454 191 L N 8.216 129.238 121.223 -0.334 0.000 2.262 191 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 191 L C -0.645 175.914 176.870 -0.519 0.000 1.035 191 L CA -0.471 54.209 54.840 -0.268 0.000 0.820 191 L CB 0.460 42.503 42.059 -0.027 0.000 1.204 191 L HN 0.628 nan 8.230 nan 0.000 0.424 192 L N -0.201 120.795 121.223 -0.379 0.000 2.491 192 L HA 0.648 4.988 4.340 -0.000 0.000 0.254 192 L C -0.749 176.049 176.870 -0.120 0.000 1.048 192 L CA -1.098 53.565 54.840 -0.295 0.000 0.855 192 L CB 1.911 43.797 42.059 -0.288 0.000 1.466 192 L HN 0.352 nan 8.230 nan 0.000 0.409 193 E N 0.663 120.826 120.200 -0.062 0.000 2.392 193 E HA 0.051 4.400 4.350 -0.000 0.000 0.264 193 E C 0.966 177.580 176.600 0.024 0.000 1.024 193 E CA 0.459 56.835 56.400 -0.041 0.000 0.903 193 E CB 1.256 30.957 29.700 0.002 0.000 0.963 193 E HN 0.770 nan 8.360 nan 0.000 0.432 194 S N 1.822 117.512 115.700 -0.016 0.000 2.392 194 S HA -0.291 4.179 4.470 -0.000 0.000 0.232 194 S C 1.971 176.651 174.600 0.133 0.000 1.041 194 S CA 1.970 60.189 58.200 0.033 0.000 1.026 194 S CB -0.956 62.230 63.200 -0.023 0.000 0.845 194 S HN 0.748 nan 8.310 nan 0.000 0.465 195 T N 0.416 115.060 114.554 0.151 0.000 2.684 195 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 195 T C 1.882 176.918 174.700 0.559 0.000 1.036 195 T CA 1.544 63.847 62.100 0.338 0.000 1.148 195 T CB -0.528 68.574 68.868 0.389 0.000 0.863 195 T HN 0.227 nan 8.240 nan 0.000 0.436 196 M N 1.734 121.586 119.600 0.421 0.000 2.132 196 M HA 0.060 4.540 4.480 -0.000 0.000 0.263 196 M C 2.347 178.852 176.300 0.341 0.000 1.065 196 M CA 0.998 56.530 55.300 0.386 0.000 1.122 196 M CB -1.640 31.146 32.600 0.311 0.000 1.365 196 M HN 0.306 nan 8.290 nan 0.000 0.411 197 N N 1.002 119.858 118.700 0.259 0.000 2.043 197 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 197 N C 1.533 177.180 175.510 0.229 0.000 1.037 197 N CA 1.634 54.808 53.050 0.206 0.000 0.851 197 N CB -0.122 38.447 38.487 0.137 0.000 1.027 197 N HN 0.434 nan 8.380 nan 0.000 0.422 198 E N -1.098 119.275 120.200 0.289 0.000 2.118 198 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 198 E C 1.745 178.565 176.600 0.367 0.000 0.992 198 E CA 1.063 57.669 56.400 0.343 0.000 0.804 198 E CB -0.259 29.686 29.700 0.408 0.000 0.741 198 E HN 0.480 nan 8.360 nan 0.000 0.458 199 Y N 1.373 121.808 120.300 0.226 0.000 2.114 199 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 199 Y C 1.963 177.829 175.900 -0.056 0.000 1.143 199 Y CA 1.295 59.313 58.100 -0.136 0.000 1.135 199 Y CB -0.122 38.044 38.460 -0.490 0.000 0.980 199 Y HN -0.046 nan 8.280 nan 0.000 0.499 200 I N 0.960 121.470 120.570 -0.100 0.000 2.361 200 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 200 I C 2.350 178.401 176.117 -0.111 0.000 1.133 200 I CA 1.635 62.832 61.300 -0.171 0.000 1.413 200 I CB -1.397 36.631 38.000 0.047 0.000 1.073 200 I HN 0.441 nan 8.210 nan 0.000 0.424 201 E N 0.609 120.805 120.200 -0.007 0.000 2.265 201 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 201 E C 1.348 177.950 176.600 0.003 0.000 0.996 201 E CA 0.871 57.290 56.400 0.031 0.000 0.832 201 E CB 0.267 30.025 29.700 0.097 0.000 0.756 201 E HN 0.418 nan 8.360 nan 0.000 0.491 202 Q N 0.252 120.019 119.800 -0.054 0.000 2.220 202 Q HA 0.118 4.457 4.340 -0.000 0.000 0.205 202 Q C -0.368 175.546 176.000 -0.144 0.000 0.865 202 Q CA 0.165 55.939 55.803 -0.048 0.000 0.960 202 Q CB 0.693 29.439 28.738 0.014 0.000 1.097 202 Q HN 0.025 nan 8.270 nan 0.000 0.493 203 R N 0.788 121.166 120.500 -0.205 0.000 2.460 203 R HA 0.397 4.737 4.340 -0.000 0.000 0.303 203 R C 0.042 176.285 176.300 -0.095 0.000 0.968 203 R CA -0.640 55.339 56.100 -0.201 0.000 0.889 203 R CB 1.183 31.292 30.300 -0.318 0.000 1.123 203 R HN -0.045 nan 8.270 nan 0.000 0.455 204 K N 2.906 123.270 120.400 -0.060 0.000 2.380 204 K HA 0.049 4.369 4.320 -0.000 0.000 0.267 204 K C -1.264 175.322 176.600 -0.024 0.000 0.990 204 K CA -0.845 55.425 56.287 -0.028 0.000 0.946 204 K CB 0.442 32.933 32.500 -0.015 0.000 0.937 204 K HN 0.339 nan 8.250 nan 0.000 0.491 205 P HA 0.030 nan 4.420 nan 0.000 0.253 205 P C -0.760 176.541 177.300 0.000 0.000 1.281 205 P CA 0.048 63.147 63.100 -0.002 0.000 0.792 205 P CB -0.418 31.284 31.700 0.004 0.000 1.193 206 c N 1.322 119.918 118.600 -0.006 0.000 4.056 206 c HA -0.110 4.460 4.570 -0.000 0.000 0.302 206 c C 1.106 175.204 174.090 0.013 0.000 1.356 206 c CA 0.854 57.184 56.329 0.001 0.000 2.074 206 c CB -3.125 39.388 42.510 0.005 0.000 1.328 206 c HN 0.520 nan 8.230 nan 0.000 0.684 207 D N -0.638 119.772 120.400 0.017 0.000 2.431 207 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 207 D C 0.564 176.886 176.300 0.036 0.000 1.130 207 D CA 0.782 54.797 54.000 0.025 0.000 0.834 207 D CB 0.105 40.920 40.800 0.024 0.000 0.985 207 D HN 0.704 nan 8.370 nan 0.000 0.504 208 T N -1.619 112.959 114.554 0.040 0.000 2.942 208 T HA 0.725 5.075 4.350 -0.000 0.000 0.289 208 T C -0.020 174.713 174.700 0.055 0.000 1.044 208 T CA -0.954 61.180 62.100 0.056 0.000 1.023 208 T CB 2.339 71.251 68.868 0.073 0.000 1.123 208 T HN 0.245 nan 8.240 nan 0.000 0.512 209 M N 0.064 119.701 119.600 0.062 0.000 2.471 209 M HA 0.574 5.054 4.480 -0.000 0.000 0.284 209 M C -1.499 174.838 176.300 0.062 0.000 1.203 209 M CA -0.985 54.350 55.300 0.059 0.000 0.915 209 M CB 2.323 34.951 32.600 0.046 0.000 1.734 209 M HN 0.713 nan 8.290 nan 0.000 0.485 210 K N 2.794 123.232 120.400 0.065 0.000 2.258 210 K HA 0.627 4.946 4.320 -0.000 0.000 0.284 210 K C -1.151 175.472 176.600 0.038 0.000 1.051 210 K CA -0.608 55.713 56.287 0.057 0.000 0.923 210 K CB 1.013 33.554 32.500 0.069 0.000 1.046 210 K HN 0.681 nan 8.250 nan 0.000 0.474 211 V N 0.768 120.697 119.914 0.026 0.000 2.823 211 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 211 V C 0.178 176.278 176.094 0.010 0.000 1.072 211 V CA -0.058 62.251 62.300 0.016 0.000 0.937 211 V CB 0.756 32.585 31.823 0.010 0.000 1.013 211 V HN 1.088 nan 8.190 nan 0.000 0.430 212 G N 1.948 110.754 108.800 0.009 0.000 2.829 212 G HA2 0.348 4.308 3.960 -0.000 0.000 0.628 212 G HA3 0.348 4.308 3.960 -0.000 0.000 0.628 212 G C 0.168 175.072 174.900 0.007 0.000 1.412 212 G CA -0.075 45.031 45.100 0.010 0.000 0.864 212 G HN 2.026 nan 8.290 nan 0.000 0.544 213 G N -0.457 108.348 108.800 0.008 0.000 2.547 213 G HA2 0.537 4.496 3.960 -0.000 0.000 0.291 213 G HA3 0.537 4.496 3.960 -0.000 0.000 0.291 213 G C 0.125 175.017 174.900 -0.013 0.000 1.211 213 G CA -0.204 44.895 45.100 -0.002 0.000 0.950 213 G HN 0.838 nan 8.290 nan 0.000 0.504 214 N N -0.828 117.850 118.700 -0.038 0.000 2.508 214 N HA 0.121 4.861 4.740 -0.000 0.000 0.264 214 N C 1.098 176.560 175.510 -0.080 0.000 1.216 214 N CA -0.582 52.419 53.050 -0.081 0.000 0.943 214 N CB 1.527 39.948 38.487 -0.111 0.000 1.113 214 N HN 0.139 nan 8.380 nan 0.000 0.447 215 L N 0.449 121.573 121.223 -0.164 0.000 2.341 215 L HA 0.060 4.400 4.340 -0.000 0.000 0.214 215 L C 0.593 177.333 176.870 -0.217 0.000 1.115 215 L CA 1.167 55.901 54.840 -0.176 0.000 0.820 215 L CB -0.618 41.150 42.059 -0.485 0.000 0.944 215 L HN 0.670 nan 8.230 nan 0.000 0.452 216 D N -3.782 116.431 120.400 -0.311 0.000 2.677 216 D HA 0.380 5.020 4.640 -0.000 0.000 0.298 216 D C -0.903 175.273 176.300 -0.206 0.000 1.250 216 D CA -0.697 53.156 54.000 -0.245 0.000 0.888 216 D CB 1.113 41.675 40.800 -0.397 0.000 1.397 216 D HN -0.254 nan 8.370 nan 0.000 0.461 217 S N -0.850 114.752 115.700 -0.162 0.000 2.647 217 S HA 0.690 5.160 4.470 -0.000 0.000 0.300 217 S C -0.539 173.958 174.600 -0.172 0.000 1.129 217 S CA -0.914 57.191 58.200 -0.159 0.000 1.029 217 S CB 1.284 64.416 63.200 -0.113 0.000 1.007 217 S HN 0.649 nan 8.310 nan 0.000 0.484 218 K N 0.969 121.237 120.400 -0.219 0.000 2.395 218 K HA 0.868 5.188 4.320 -0.000 0.000 0.272 218 K C -0.500 175.916 176.600 -0.306 0.000 0.984 218 K CA -1.292 54.855 56.287 -0.234 0.000 0.816 218 K CB 0.809 33.171 32.500 -0.229 0.000 1.504 218 K HN 0.639 nan 8.250 nan 0.000 0.375 219 G N -0.456 108.142 108.800 -0.336 0.000 2.684 219 G HA2 0.542 4.502 3.960 -0.000 0.000 0.290 219 G HA3 0.542 4.502 3.960 -0.000 0.000 0.290 219 G C -2.018 172.643 174.900 -0.398 0.000 1.425 219 G CA -0.638 44.198 45.100 -0.440 0.000 0.822 219 G HN 0.280 nan 8.290 nan 0.000 0.482 220 Y N -0.372 119.614 120.300 -0.523 0.000 2.334 220 Y HA 0.720 5.270 4.550 -0.000 0.000 0.328 220 Y C 0.890 176.422 175.900 -0.613 0.000 1.130 220 Y CA -0.998 56.726 58.100 -0.628 0.000 1.163 220 Y CB 2.012 39.889 38.460 -0.972 0.000 1.207 220 Y HN 0.741 nan 8.280 nan 0.000 0.471 221 G N 2.030 110.842 108.800 0.021 0.000 2.612 221 G HA2 0.606 4.566 3.960 -0.000 0.000 0.298 221 G HA3 0.606 4.566 3.960 -0.000 0.000 0.298 221 G C -1.390 173.874 174.900 0.606 0.000 1.336 221 G CA -0.943 44.353 45.100 0.327 0.000 0.953 221 G HN 0.541 nan 8.290 nan 0.000 0.482 222 I N 1.476 122.361 120.570 0.525 0.000 2.416 222 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 222 I C 0.797 177.015 176.117 0.169 0.000 1.051 222 I CA -0.260 61.225 61.300 0.308 0.000 1.375 222 I CB 1.370 39.476 38.000 0.176 0.000 1.407 222 I HN 0.506 nan 8.210 nan 0.000 0.516 223 A N 5.238 128.059 122.820 0.002 0.000 2.324 223 A HA 0.829 5.149 4.320 -0.000 0.000 0.330 223 A C -0.038 177.413 177.584 -0.223 0.000 1.165 223 A CA -0.389 51.476 52.037 -0.286 0.000 0.813 223 A CB 1.141 19.794 19.000 -0.580 0.000 1.197 223 A HN 0.743 nan 8.150 nan 0.000 0.484 224 T N -0.447 113.954 114.554 -0.255 0.000 2.896 224 T HA 0.735 5.085 4.350 -0.000 0.000 0.297 224 T C -3.213 171.352 174.700 -0.226 0.000 1.108 224 T CA -2.099 59.883 62.100 -0.197 0.000 1.004 224 T CB 1.500 70.286 68.868 -0.136 0.000 1.159 224 T HN 0.292 nan 8.240 nan 0.000 0.499 225 P HA 0.249 nan 4.420 nan 0.000 0.268 225 P C -0.348 176.851 177.300 -0.168 0.000 1.205 225 P CA -0.459 62.524 63.100 -0.195 0.000 0.771 225 P CB 0.355 31.960 31.700 -0.159 0.000 0.858 226 K N 2.006 122.301 120.400 -0.175 0.000 2.511 226 K HA 0.170 4.490 4.320 -0.000 0.000 0.280 226 K C 1.299 177.840 176.600 -0.098 0.000 1.008 226 K CA 1.474 57.681 56.287 -0.133 0.000 1.050 226 K CB -0.601 31.822 32.500 -0.128 0.000 0.889 226 K HN 0.797 nan 8.250 nan 0.000 0.484 227 G N 1.888 110.642 108.800 -0.077 0.000 2.162 227 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 227 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 227 G C 0.144 175.008 174.900 -0.059 0.000 0.976 227 G CA 0.456 45.521 45.100 -0.058 0.000 0.655 227 G HN 0.674 nan 8.290 nan 0.000 0.533 228 S N 0.150 115.806 115.700 -0.073 0.000 2.568 228 S HA 0.457 4.927 4.470 -0.000 0.000 0.282 228 S C 1.947 176.514 174.600 -0.055 0.000 1.338 228 S CA 0.938 59.094 58.200 -0.074 0.000 1.045 228 S CB 0.916 64.058 63.200 -0.096 0.000 0.873 228 S HN 1.548 nan 8.310 nan 0.000 0.516 229 S N 4.394 120.063 115.700 -0.052 0.000 2.522 229 S HA 0.055 4.525 4.470 -0.000 0.000 0.227 229 S C 1.552 176.136 174.600 -0.026 0.000 0.986 229 S CA 0.319 58.499 58.200 -0.033 0.000 0.929 229 S CB -0.446 62.737 63.200 -0.028 0.000 0.769 229 S HN 0.726 nan 8.310 nan 0.000 0.529 230 L N 1.026 122.220 121.223 -0.048 0.000 2.341 230 L HA 0.203 4.543 4.340 -0.000 0.000 0.214 230 L C 2.821 179.689 176.870 -0.004 0.000 1.115 230 L CA 0.518 55.339 54.840 -0.033 0.000 0.820 230 L CB -1.030 40.964 42.059 -0.110 0.000 0.944 230 L HN 0.495 nan 8.230 nan 0.000 0.452 231 G N 0.972 109.759 108.800 -0.021 0.000 2.599 231 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.219 231 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.219 231 G C 1.297 176.206 174.900 0.016 0.000 1.193 231 G CA 1.553 46.648 45.100 -0.009 0.000 0.778 231 G HN 0.402 nan 8.290 nan 0.000 0.589 232 N N 1.058 119.767 118.700 0.016 0.000 2.043 232 N HA -0.029 4.711 4.740 -0.000 0.000 0.193 232 N C 2.415 177.947 175.510 0.036 0.000 1.037 232 N CA 2.198 55.262 53.050 0.024 0.000 0.851 232 N CB -0.491 38.007 38.487 0.018 0.000 1.027 232 N HN 0.304 nan 8.380 nan 0.000 0.422 233 A N -0.097 122.752 122.820 0.047 0.000 1.902 233 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 233 A C 2.454 180.080 177.584 0.069 0.000 1.181 233 A CA 1.633 53.708 52.037 0.063 0.000 0.623 233 A CB -0.939 18.115 19.000 0.089 0.000 0.818 233 A HN 0.201 nan 8.150 nan 0.000 0.443 234 V N 0.874 120.837 119.914 0.082 0.000 2.343 234 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 234 V C 2.459 178.589 176.094 0.060 0.000 1.051 234 V CA 2.399 64.748 62.300 0.082 0.000 1.036 234 V CB -1.129 30.745 31.823 0.086 0.000 0.654 234 V HN 0.766 nan 8.190 nan 0.000 0.451 235 N N 0.302 119.036 118.700 0.057 0.000 2.069 235 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 235 N C 1.659 177.192 175.510 0.039 0.000 1.031 235 N CA 1.678 54.763 53.050 0.057 0.000 0.852 235 N CB -0.306 38.212 38.487 0.051 0.000 1.018 235 N HN 0.451 nan 8.380 nan 0.000 0.423 236 L N -0.448 120.792 121.223 0.028 0.000 2.141 236 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 236 L C 2.384 179.247 176.870 -0.012 0.000 1.094 236 L CA 1.006 55.853 54.840 0.013 0.000 0.763 236 L CB -0.621 41.448 42.059 0.016 0.000 0.908 236 L HN 0.249 nan 8.230 nan 0.000 0.437 237 A N -0.087 122.725 122.820 -0.014 0.000 1.898 237 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 237 A C 2.346 179.874 177.584 -0.093 0.000 1.181 237 A CA 1.529 53.520 52.037 -0.078 0.000 0.620 237 A CB -0.721 18.255 19.000 -0.040 0.000 0.819 237 A HN 0.165 nan 8.150 nan 0.000 0.442 238 V N 0.271 120.173 119.914 -0.020 0.000 2.287 238 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 238 V C 2.588 178.690 176.094 0.014 0.000 1.053 238 V CA 2.034 64.345 62.300 0.019 0.000 1.027 238 V CB -0.827 31.057 31.823 0.102 0.000 0.646 238 V HN 0.568 nan 8.190 nan 0.000 0.447 239 L N -0.222 121.008 121.223 0.012 0.000 2.042 239 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 239 L C 2.622 179.479 176.870 -0.021 0.000 1.076 239 L CA 1.955 56.798 54.840 0.006 0.000 0.749 239 L CB -0.611 41.452 42.059 0.008 0.000 0.893 239 L HN 0.312 nan 8.230 nan 0.000 0.432 240 K N 0.876 121.243 120.400 -0.055 0.000 2.026 240 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 240 K C 1.960 178.498 176.600 -0.104 0.000 1.048 240 K CA 1.634 57.870 56.287 -0.086 0.000 0.929 240 K CB -0.438 31.978 32.500 -0.139 0.000 0.713 240 K HN 0.168 nan 8.250 nan 0.000 0.439 241 L N 0.638 121.775 121.223 -0.143 0.000 2.131 241 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 241 L C 2.269 179.117 176.870 -0.036 0.000 1.092 241 L CA 1.407 56.176 54.840 -0.119 0.000 0.759 241 L CB -0.662 41.313 42.059 -0.141 0.000 0.903 241 L HN 0.349 nan 8.230 nan 0.000 0.435 242 N N 0.501 119.198 118.700 -0.005 0.000 2.142 242 N HA -0.191 4.548 4.740 -0.000 0.000 0.186 242 N C 1.744 177.262 175.510 0.014 0.000 1.023 242 N CA 1.356 54.423 53.050 0.029 0.000 0.852 242 N CB 0.069 38.585 38.487 0.048 0.000 0.998 242 N HN 0.265 nan 8.380 nan 0.000 0.424 243 E N -0.754 119.445 120.200 -0.000 0.000 2.204 243 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 243 E C 1.340 177.940 176.600 -0.001 0.000 0.989 243 E CA 0.675 57.074 56.400 -0.001 0.000 0.824 243 E CB 0.070 29.766 29.700 -0.006 0.000 0.756 243 E HN 0.425 nan 8.360 nan 0.000 0.477 244 Q N -0.944 118.852 119.800 -0.008 0.000 2.451 244 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 244 Q C 1.330 177.335 176.000 0.008 0.000 0.947 244 Q CA 0.916 56.718 55.803 -0.002 0.000 0.937 244 Q CB 1.026 29.759 28.738 -0.008 0.000 1.025 244 Q HN 0.427 nan 8.270 nan 0.000 0.511 245 G N 0.895 109.703 108.800 0.013 0.000 2.175 245 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 245 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 245 G C 0.686 175.605 174.900 0.032 0.000 0.982 245 G CA 0.461 45.575 45.100 0.024 0.000 0.641 245 G HN 0.380 nan 8.290 nan 0.000 0.527 246 L N 0.748 121.983 121.223 0.021 0.000 2.012 246 L HA 0.135 4.474 4.340 -0.000 0.000 0.210 246 L C 2.755 179.648 176.870 0.037 0.000 1.073 246 L CA 2.705 57.556 54.840 0.019 0.000 0.748 246 L CB -0.435 41.619 42.059 -0.009 0.000 0.891 246 L HN 0.397 nan 8.230 nan 0.000 0.431 247 L N -0.636 120.623 121.223 0.059 0.000 2.079 247 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 247 L C 2.250 179.227 176.870 0.177 0.000 1.081 247 L CA 1.395 56.319 54.840 0.139 0.000 0.752 247 L CB -1.025 41.151 42.059 0.195 0.000 0.896 247 L HN 0.346 nan 8.230 nan 0.000 0.433 248 D N 0.100 120.569 120.400 0.114 0.000 2.144 248 D HA -0.154 4.485 4.640 -0.000 0.000 0.200 248 D C 2.160 178.531 176.300 0.119 0.000 0.978 248 D CA 0.999 55.059 54.000 0.101 0.000 0.833 248 D CB 0.045 40.883 40.800 0.064 0.000 0.961 248 D HN 0.264 nan 8.370 nan 0.000 0.470 249 K N 0.210 120.670 120.400 0.100 0.000 2.057 249 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 249 K C 2.021 178.705 176.600 0.139 0.000 1.049 249 K CA 0.472 56.816 56.287 0.095 0.000 0.931 249 K CB -0.014 32.522 32.500 0.061 0.000 0.714 249 K HN -0.018 nan 8.250 nan 0.000 0.440 250 L N 1.612 122.935 121.223 0.166 0.000 2.083 250 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 250 L C 2.231 179.434 176.870 0.554 0.000 1.083 250 L CA 1.667 56.672 54.840 0.275 0.000 0.752 250 L CB -0.572 41.487 42.059 0.000 0.000 0.899 250 L HN 0.123 nan 8.230 nan 0.000 0.433 251 K N -0.859 119.814 120.400 0.456 0.000 2.062 251 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 251 K C 1.863 178.656 176.600 0.322 0.000 1.051 251 K CA 0.988 57.443 56.287 0.280 0.000 0.941 251 K CB 0.083 32.496 32.500 -0.145 0.000 0.719 251 K HN 0.306 nan 8.250 nan 0.000 0.440 252 N N 1.424 120.288 118.700 0.274 0.000 2.166 252 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 252 N C 1.611 177.264 175.510 0.239 0.000 1.019 252 N CA 1.060 54.297 53.050 0.311 0.000 0.856 252 N CB -0.098 38.524 38.487 0.225 0.000 0.993 252 N HN 0.297 nan 8.380 nan 0.000 0.426 253 K N 0.027 120.519 120.400 0.154 0.000 2.002 253 K HA -0.138 4.181 4.320 -0.000 0.000 0.209 253 K C 1.629 178.132 176.600 -0.160 0.000 1.048 253 K CA 1.329 57.570 56.287 -0.076 0.000 0.930 253 K CB -0.160 32.202 32.500 -0.231 0.000 0.714 253 K HN 0.160 nan 8.250 nan 0.000 0.438 254 W N -0.857 120.610 121.300 0.278 0.000 2.658 254 W HA 0.049 4.709 4.660 -0.000 0.000 0.263 254 W C 1.927 178.501 176.519 0.092 0.000 1.274 254 W CA -0.425 57.027 57.345 0.177 0.000 1.343 254 W CB 0.048 29.596 29.460 0.148 0.000 1.106 254 W HN 0.213 nan 8.180 nan 0.000 0.615 255 W N -2.081 119.229 121.300 0.016 0.000 2.678 255 W HA -0.038 4.621 4.660 -0.000 0.000 0.282 255 W C 1.438 177.693 176.519 -0.439 0.000 1.137 255 W CA 0.861 58.031 57.345 -0.292 0.000 1.515 255 W CB -0.616 28.343 29.460 -0.835 0.000 1.101 255 W HN -0.094 nan 8.180 nan 0.000 0.564 256 Y N -0.148 120.370 120.300 0.365 0.000 2.559 256 Y HA 0.041 4.591 4.550 -0.000 0.000 0.279 256 Y C 1.954 177.921 175.900 0.112 0.000 1.117 256 Y CA 0.153 58.373 58.100 0.200 0.000 1.263 256 Y CB -1.060 37.501 38.460 0.169 0.000 1.230 256 Y HN -0.244 nan 8.280 nan 0.000 0.528 257 D N 0.784 121.305 120.400 0.202 0.000 2.218 257 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 257 D C 0.991 177.317 176.300 0.044 0.000 0.976 257 D CA 1.311 55.366 54.000 0.091 0.000 0.853 257 D CB -0.095 40.718 40.800 0.022 0.000 0.939 257 D HN 0.348 nan 8.370 nan 0.000 0.481 258 K N 0.233 120.659 120.400 0.042 0.000 2.399 258 K HA 0.234 4.553 4.320 -0.000 0.000 0.204 258 K C 0.858 177.485 176.600 0.044 0.000 1.023 258 K CA -0.297 56.003 56.287 0.022 0.000 1.127 258 K CB 1.279 33.781 32.500 0.003 0.000 0.856 258 K HN -0.060 nan 8.250 nan 0.000 0.514 259 G N 1.202 110.046 108.800 0.074 0.000 2.491 259 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.238 259 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.238 259 G C 0.037 174.956 174.900 0.032 0.000 1.277 259 G CA -0.189 44.947 45.100 0.061 0.000 0.851 259 G HN 0.277 nan 8.290 nan 0.000 0.573 260 E N -0.039 120.161 120.200 0.000 0.000 2.526 260 E HA 0.134 4.484 4.350 -0.000 0.000 0.208 260 E C 0.242 176.846 176.600 0.006 0.000 0.997 260 E CA -0.308 56.092 56.400 -0.001 0.000 0.961 260 E CB 0.494 30.182 29.700 -0.021 0.000 1.030 260 E HN 0.416 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.611 118.600 0.018 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.342 56.329 0.022 0.000 1.963 261 c CB 0.000 42.523 42.510 0.021 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568