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 1gon_1_A DATA FIRST_RESID 15 DATA SEQUENCE ALTFPEGFLW GSATASYQIE GAAAEDGRTP SIWDTYARTP GRVRNGDTGD DATA SEQUENCE VATDHYHRWR EDVALMAELG LGAYRFSLAW PRIQPTGRGP ALQKGLDFYR DATA SEQUENCE RLADELLAKG IQPVATLYHW DLPQELENAG GWPERATAER FAEYAAIAAD DATA SEQUENCE ALGDRVKTWT TLNEPWCSAF LGYGSGVHAP GRTDPVAALR AAHHLNLGHG DATA SEQUENCE LAVQALRDRL PADAQCSVTL NIHHVRPLTD SDADADAVRR IDALANRVFT DATA SEQUENCE GPMLQGAYPE DLVKDTAGLT DWSFVRDGDL RLAHQKLDFL GVNYYSPTLV DATA SEQUENCE SXXXXXXXXX XXXXXXXAHS PWPGADRVAF HQPPGETTAM GWAVDPSGLY DATA SEQUENCE ELLRRLSSDF PALPLVITEN GAAFHDYADP EGNVNDPERI AYVRDHLAAV DATA SEQUENCE HRAIKDGSDV RGYFLWSLLD NFEWAHGYSK RFGAVYVDYP TGTRIPKASA DATA SEQUENCE RWYAEVARTG VLPT 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.519 177.584 -0.108 0.000 1.274 15 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 15 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 16 L N 1.565 122.679 121.223 -0.183 0.000 2.325 16 L HA 0.704 5.044 4.340 -0.001 0.000 0.279 16 L C 0.254 176.989 176.870 -0.225 0.000 1.054 16 L CA -0.538 54.044 54.840 -0.429 0.000 0.804 16 L CB 1.949 43.432 42.059 -0.960 0.000 1.200 16 L HN 0.689 nan 8.230 nan 0.000 0.436 17 T N 1.729 116.201 114.554 -0.137 0.000 2.797 17 T HA 0.534 4.884 4.350 -0.001 0.000 0.279 17 T C -0.454 174.313 174.700 0.112 0.000 0.991 17 T CA -0.310 61.837 62.100 0.078 0.000 0.979 17 T CB 0.754 69.667 68.868 0.075 0.000 0.943 17 T HN 0.070 nan 8.240 nan 0.000 0.444 18 F N 4.083 124.104 119.950 0.118 0.000 2.377 18 F HA 0.429 4.955 4.527 -0.001 0.000 0.328 18 F C -1.319 174.477 175.800 -0.008 0.000 1.094 18 F CA -2.144 55.846 58.000 -0.018 0.000 1.093 18 F CB 0.254 39.113 39.000 -0.235 0.000 1.214 18 F HN 0.356 nan 8.300 nan 0.000 0.518 19 P HA 0.081 nan 4.420 nan 0.000 0.267 19 P C -0.686 176.721 177.300 0.179 0.000 1.201 19 P CA -0.140 63.026 63.100 0.110 0.000 0.775 19 P CB 0.096 31.854 31.700 0.097 0.000 0.854 20 E N 0.625 120.901 120.200 0.127 0.000 2.417 20 E HA 0.348 4.697 4.350 -0.001 0.000 0.261 20 E C 1.367 178.042 176.600 0.126 0.000 1.000 20 E CA 0.165 56.637 56.400 0.120 0.000 0.919 20 E CB -0.982 nan 29.700 nan 0.000 0.955 20 E HN 0.889 nan 8.360 nan 0.000 0.455 21 G N 1.471 110.348 108.800 0.129 0.000 2.176 21 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.253 21 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.253 21 G C 0.235 175.180 174.900 0.075 0.000 0.979 21 G CA 0.041 45.195 45.100 0.089 0.000 0.641 21 G HN 1.106 nan 8.290 nan 0.000 0.530 22 F N 1.001 120.923 119.950 -0.046 0.000 2.608 22 F HA 0.489 5.017 4.527 0.000 0.000 0.380 22 F C 0.735 176.328 175.800 -0.345 0.000 1.083 22 F CA -0.568 57.312 58.000 -0.201 0.000 1.266 22 F CB 0.476 39.332 39.000 -0.241 0.000 1.076 22 F HN 0.093 nan 8.300 nan 0.000 0.574 23 L N 7.268 127.995 121.223 -0.826 0.000 2.290 23 L HA 0.228 4.568 4.340 -0.001 0.000 0.284 23 L C -1.443 174.935 176.870 -0.820 0.000 1.078 23 L CA -0.154 54.316 54.840 -0.617 0.000 0.815 23 L CB 0.300 42.083 42.059 -0.460 0.000 1.162 23 L HN 0.558 nan 8.230 nan 0.000 0.435 24 W N 4.868 125.988 121.300 -0.301 0.000 2.411 24 W HA 0.693 5.352 4.660 -0.002 0.000 0.317 24 W C 0.417 176.748 176.519 -0.314 0.000 1.030 24 W CA -0.437 56.762 57.345 -0.242 0.000 1.239 24 W CB 1.782 31.117 29.460 -0.209 0.000 1.304 24 W HN 0.716 nan 8.180 nan 0.000 0.437 25 G N 0.981 109.631 108.800 -0.249 0.000 2.975 25 G HA2 0.716 4.676 3.960 -0.001 0.000 0.291 25 G HA3 0.716 4.676 3.960 -0.001 0.000 0.291 25 G C -1.038 173.964 174.900 0.170 0.000 1.334 25 G CA -0.877 44.098 45.100 -0.208 0.000 0.843 25 G HN 0.409 nan 8.290 nan 0.000 0.548 26 S N -1.875 114.047 115.700 0.370 0.000 2.627 26 S HA 0.888 5.357 4.470 -0.001 0.000 0.283 26 S C -0.556 174.304 174.600 0.433 0.000 1.127 26 S CA -0.054 58.367 58.200 0.368 0.000 0.863 26 S CB 1.809 65.188 63.200 0.298 0.000 1.121 26 S HN 2.073 nan 8.310 nan 0.000 0.479 27 A N 0.919 123.875 122.820 0.227 0.000 2.454 27 A HA 0.996 5.316 4.320 -0.001 0.000 0.302 27 A C -0.069 177.361 177.584 -0.258 0.000 1.079 27 A CA -0.447 51.661 52.037 0.118 0.000 0.731 27 A CB 1.506 20.705 19.000 0.331 0.000 1.299 27 A HN 1.838 nan 8.150 nan 0.000 0.413 28 T N -2.195 112.262 114.554 -0.163 0.000 2.787 28 T HA 0.858 5.208 4.350 -0.001 0.000 0.297 28 T C -0.572 174.165 174.700 0.062 0.000 1.221 28 T CA -0.115 61.804 62.100 -0.301 0.000 1.006 28 T CB 1.435 70.223 68.868 -0.134 0.000 1.328 28 T HN 2.202 nan 8.240 nan 0.000 0.509 29 A N 0.683 123.514 122.820 0.019 0.000 2.414 29 A HA 0.747 5.066 4.320 -0.001 0.000 0.306 29 A C 1.239 178.817 177.584 -0.010 0.000 1.054 29 A CA -0.110 51.851 52.037 -0.125 0.000 0.724 29 A CB 1.466 20.061 19.000 -0.675 0.000 1.267 29 A HN 1.575 nan 8.150 nan 0.000 0.418 30 S N 1.412 117.186 115.700 0.124 0.000 2.377 30 S HA -0.315 4.155 4.470 -0.001 0.000 0.224 30 S C 1.690 176.375 174.600 0.142 0.000 1.042 30 S CA 2.240 60.580 58.200 0.234 0.000 1.086 30 S CB -0.956 62.452 63.200 0.347 0.000 0.995 30 S HN 1.052 nan 8.310 nan 0.000 0.428 31 Y N 2.685 122.987 120.300 0.003 0.000 2.403 31 Y HA -0.011 4.539 4.550 -0.001 0.000 0.291 31 Y C 2.593 178.345 175.900 -0.247 0.000 1.143 31 Y CA 1.444 59.491 58.100 -0.089 0.000 1.257 31 Y CB -0.497 37.956 38.460 -0.013 0.000 0.984 31 Y HN 0.422 nan 8.280 nan 0.000 0.550 32 Q N -0.602 118.995 119.800 -0.339 0.000 2.245 32 Q HA -0.027 4.312 4.340 -0.001 0.000 0.201 32 Q C 1.929 177.820 176.000 -0.181 0.000 0.955 32 Q CA 1.736 57.310 55.803 -0.381 0.000 0.870 32 Q CB 0.122 28.617 28.738 -0.405 0.000 0.945 32 Q HN 0.755 nan 8.270 nan 0.000 0.461 33 I N -4.288 116.216 120.570 -0.110 0.000 4.433 33 I HA 0.146 4.315 4.170 -0.001 0.000 0.322 33 I C 1.500 177.658 176.117 0.068 0.000 1.284 33 I CA -0.027 61.268 61.300 -0.008 0.000 1.269 33 I CB 0.118 38.095 38.000 -0.038 0.000 1.219 33 I HN -0.124 nan 8.210 nan 0.000 0.436 34 E N 2.569 122.810 120.200 0.067 0.000 2.038 34 E HA 0.063 4.412 4.350 -0.001 0.000 0.195 34 E C 1.502 178.102 176.600 0.000 0.000 1.000 34 E CA 1.383 57.843 56.400 0.100 0.000 0.803 34 E CB -0.376 29.357 29.700 0.055 0.000 0.750 34 E HN 0.695 nan 8.360 nan 0.000 0.448 35 G N 0.319 109.056 108.800 -0.106 0.000 2.593 35 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.237 35 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.237 35 G C 0.283 175.079 174.900 -0.173 0.000 1.312 35 G CA 0.142 45.176 45.100 -0.109 0.000 0.896 35 G HN 1.050 nan 8.290 nan 0.000 0.574 36 A N -2.173 120.571 122.820 -0.127 0.000 2.511 36 A HA 0.151 4.470 4.320 -0.001 0.000 0.297 36 A C 2.300 179.718 177.584 -0.278 0.000 1.476 36 A CA 1.808 53.709 52.037 -0.226 0.000 0.757 36 A CB -1.553 17.108 19.000 -0.565 0.000 1.072 36 A HN 2.700 nan 8.150 nan 0.000 0.413 37 A N -0.637 122.104 122.820 -0.132 0.000 2.019 37 A HA 0.343 4.663 4.320 -0.001 0.000 0.219 37 A C 1.746 179.293 177.584 -0.061 0.000 1.164 37 A CA 1.909 53.910 52.037 -0.060 0.000 0.644 37 A CB -0.184 18.832 19.000 0.028 0.000 0.805 37 A HN 2.324 nan 8.150 nan 0.000 0.449 38 A N -0.196 122.585 122.820 -0.065 0.000 2.985 38 A HA 0.535 4.854 4.320 -0.001 0.000 0.303 38 A C -0.130 177.421 177.584 -0.055 0.000 1.048 38 A CA -0.388 51.622 52.037 -0.045 0.000 1.016 38 A CB 0.104 19.094 19.000 -0.016 0.000 1.118 38 A HN 0.429 nan 8.150 nan 0.000 0.529 39 E N 0.084 120.214 120.200 -0.117 0.000 2.312 39 E HA 0.386 4.735 4.350 -0.001 0.000 0.267 39 E C -0.900 175.636 176.600 -0.107 0.000 0.894 39 E CA -0.980 55.361 56.400 -0.097 0.000 0.773 39 E CB 1.238 30.867 29.700 -0.118 0.000 1.241 39 E HN 0.232 nan 8.360 nan 0.000 0.432 40 D N 1.005 121.401 120.400 -0.006 0.000 2.811 40 D HA -0.215 4.424 4.640 -0.001 0.000 0.231 40 D C 0.734 177.055 176.300 0.034 0.000 1.157 40 D CA 1.742 55.767 54.000 0.041 0.000 0.716 40 D CB -1.226 39.637 40.800 0.105 0.000 1.077 40 D HN 0.922 nan 8.370 nan 0.000 0.428 41 G N -0.346 108.464 108.800 0.017 0.000 2.194 41 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.236 41 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.236 41 G C 0.384 175.297 174.900 0.021 0.000 0.987 41 G CA 0.350 45.467 45.100 0.028 0.000 0.635 41 G HN 0.643 nan 8.290 nan 0.000 0.520 42 R N 1.717 122.213 120.500 -0.006 0.000 2.570 42 R HA 0.457 4.797 4.340 -0.001 0.000 0.277 42 R C 0.732 177.029 176.300 -0.005 0.000 1.039 42 R CA 0.964 57.063 56.100 -0.002 0.000 1.065 42 R CB 0.204 30.476 30.300 -0.046 0.000 0.964 42 R HN 0.371 nan 8.270 nan 0.000 0.428 43 T N 2.214 116.767 114.554 -0.001 0.000 2.950 43 T HA 0.484 4.834 4.350 -0.001 0.000 0.288 43 T C -2.562 172.125 174.700 -0.023 0.000 1.035 43 T CA -2.282 59.808 62.100 -0.017 0.000 1.028 43 T CB 1.739 70.590 68.868 -0.028 0.000 1.109 43 T HN 0.407 nan 8.240 nan 0.000 0.514 44 P HA 0.201 nan 4.420 nan 0.000 0.266 44 P C -0.123 177.140 177.300 -0.062 0.000 1.195 44 P CA -0.186 62.894 63.100 -0.032 0.000 0.768 44 P CB 0.422 32.103 31.700 -0.031 0.000 0.838 45 S N 2.267 117.928 115.700 -0.065 0.000 2.758 45 S HA 0.352 4.821 4.470 -0.001 0.000 0.292 45 S C 1.482 176.029 174.600 -0.088 0.000 1.131 45 S CA -0.712 57.442 58.200 -0.076 0.000 0.997 45 S CB 0.309 63.487 63.200 -0.036 0.000 1.111 45 S HN 0.465 nan 8.310 nan 0.000 0.552 46 I N -2.992 117.526 120.570 -0.086 0.000 2.454 46 I HA -0.008 4.161 4.170 -0.001 0.000 0.254 46 I C 1.742 177.728 176.117 -0.217 0.000 1.156 46 I CA 1.091 62.292 61.300 -0.165 0.000 1.433 46 I CB -0.487 37.376 38.000 -0.228 0.000 1.082 46 I HN 0.607 nan 8.210 nan 0.000 0.432 47 W N 2.219 123.421 121.300 -0.164 0.000 2.467 47 W HA -0.054 4.605 4.660 -0.001 0.000 0.275 47 W C 1.961 178.378 176.519 -0.169 0.000 1.239 47 W CA 1.254 58.512 57.345 -0.145 0.000 1.266 47 W CB -0.227 29.076 29.460 -0.262 0.000 1.112 47 W HN 0.185 nan 8.180 nan 0.000 0.576 48 D N -1.012 119.334 120.400 -0.090 0.000 2.097 48 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 48 D C 2.126 178.457 176.300 0.052 0.000 0.984 48 D CA 2.205 56.215 54.000 0.017 0.000 0.826 48 D CB -0.571 40.228 40.800 -0.002 0.000 0.973 48 D HN -0.057 nan 8.370 nan 0.000 0.460 49 T N -0.473 114.084 114.554 0.004 0.000 2.737 49 T HA -0.189 4.160 4.350 -0.001 0.000 0.265 49 T C 1.671 176.384 174.700 0.022 0.000 1.038 49 T CA 0.886 62.984 62.100 -0.004 0.000 1.144 49 T CB -0.533 68.310 68.868 -0.041 0.000 0.866 49 T HN 0.171 nan 8.240 nan 0.000 0.434 50 Y N 2.052 122.261 120.300 -0.153 0.000 2.145 50 Y HA -0.036 4.513 4.550 -0.001 0.000 0.286 50 Y C 2.593 178.478 175.900 -0.025 0.000 1.145 50 Y CA 0.896 58.882 58.100 -0.191 0.000 1.148 50 Y CB -0.767 37.401 38.460 -0.486 0.000 0.981 50 Y HN 0.187 nan 8.280 nan 0.000 0.507 51 A N 0.105 123.048 122.820 0.204 0.000 1.969 51 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 51 A C 2.157 179.799 177.584 0.096 0.000 1.169 51 A CA 1.595 53.778 52.037 0.244 0.000 0.635 51 A CB -0.502 18.755 19.000 0.428 0.000 0.810 51 A HN 0.509 nan 8.150 nan 0.000 0.445 52 R N -0.415 120.119 120.500 0.056 0.000 2.313 52 R HA 0.060 4.400 4.340 -0.001 0.000 0.199 52 R C -0.307 175.977 176.300 -0.026 0.000 0.958 52 R CA 0.363 56.477 56.100 0.023 0.000 1.047 52 R CB -0.058 30.257 30.300 0.025 0.000 0.955 52 R HN 0.278 nan 8.270 nan 0.000 0.481 53 T N 3.161 117.666 114.554 -0.082 0.000 2.729 53 T HA 0.194 4.544 4.350 -0.001 0.000 0.296 53 T C -2.407 172.213 174.700 -0.132 0.000 0.928 53 T CA -1.497 60.529 62.100 -0.123 0.000 1.045 53 T CB 1.339 70.090 68.868 -0.194 0.000 0.902 53 T HN -0.128 nan 8.240 nan 0.000 0.500 54 P HA 0.101 nan 4.420 nan 0.000 0.257 54 P C 1.110 178.355 177.300 -0.092 0.000 1.162 54 P CA 1.155 64.214 63.100 -0.068 0.000 0.762 54 P CB 0.107 31.778 31.700 -0.048 0.000 0.753 55 G N 3.476 112.229 108.800 -0.079 0.000 2.241 55 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.244 55 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.244 55 G C 1.451 176.277 174.900 -0.124 0.000 0.998 55 G CA -0.180 44.871 45.100 -0.083 0.000 0.621 55 G HN 0.430 nan 8.290 nan 0.000 0.519 56 R N 0.018 120.384 120.500 -0.223 0.000 2.073 56 R HA 0.245 4.584 4.340 -0.001 0.000 0.229 56 R C 1.161 177.359 176.300 -0.169 0.000 1.120 56 R CA 1.365 57.233 56.100 -0.387 0.000 0.967 56 R CB -0.544 29.170 30.300 -0.977 0.000 0.862 56 R HN 0.472 nan 8.270 nan 0.000 0.436 57 V N 1.455 121.336 119.914 -0.055 0.000 2.628 57 V HA 0.303 4.422 4.120 -0.001 0.000 0.306 57 V C 0.348 176.470 176.094 0.046 0.000 1.045 57 V CA -1.163 61.187 62.300 0.083 0.000 0.905 57 V CB 2.322 34.298 31.823 0.256 0.000 0.997 57 V HN 0.138 nan 8.190 nan 0.000 0.436 58 R N 3.165 123.681 120.500 0.027 0.000 2.523 58 R HA -0.043 4.297 4.340 -0.001 0.000 0.281 58 R C 0.892 177.224 176.300 0.053 0.000 0.969 58 R CA 1.375 57.492 56.100 0.029 0.000 1.093 58 R CB -0.557 29.762 30.300 0.032 0.000 0.917 58 R HN 0.895 nan 8.270 nan 0.000 0.408 59 N N 2.369 121.098 118.700 0.049 0.000 2.732 59 N HA -0.247 4.492 4.740 -0.001 0.000 0.250 59 N C 0.511 176.063 175.510 0.070 0.000 1.097 59 N CA 0.602 53.687 53.050 0.058 0.000 0.812 59 N CB -0.776 37.755 38.487 0.073 0.000 1.148 59 N HN 0.992 nan 8.380 nan 0.000 0.572 60 G N -0.472 108.370 108.800 0.070 0.000 2.160 60 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.251 60 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.251 60 G C -0.292 174.689 174.900 0.135 0.000 1.008 60 G CA 0.389 45.537 45.100 0.080 0.000 0.724 60 G HN 0.526 nan 8.290 nan 0.000 0.514 61 D N 0.636 121.145 120.400 0.183 0.000 2.400 61 D HA 0.510 5.149 4.640 -0.001 0.000 0.238 61 D C 1.131 177.641 176.300 0.349 0.000 1.157 61 D CA 1.378 55.545 54.000 0.278 0.000 0.889 61 D CB 1.137 42.096 40.800 0.265 0.000 1.199 61 D HN 0.637 nan 8.370 nan 0.000 0.436 62 T N -2.980 111.714 114.554 0.234 0.000 2.865 62 T HA 0.598 4.947 4.350 -0.001 0.000 0.294 62 T C 0.745 175.193 174.700 -0.420 0.000 1.119 62 T CA -0.882 61.198 62.100 -0.033 0.000 1.007 62 T CB 1.556 70.454 68.868 0.050 0.000 1.225 62 T HN 0.183 nan 8.240 nan 0.000 0.515 63 G N -0.092 108.208 108.800 -0.833 0.000 3.383 63 G HA2 0.178 4.137 3.960 -0.001 0.000 0.251 63 G HA3 0.178 4.137 3.960 -0.001 0.000 0.251 63 G C 0.593 175.201 174.900 -0.487 0.000 1.203 63 G CA -0.186 44.258 45.100 -1.092 0.000 0.852 63 G HN 0.751 nan 8.290 nan 0.000 0.531 64 D N 0.335 120.622 120.400 -0.188 0.000 2.149 64 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 64 D C 2.347 178.600 176.300 -0.078 0.000 1.001 64 D CA 1.149 55.103 54.000 -0.077 0.000 0.849 64 D CB 0.313 41.102 40.800 -0.018 0.000 0.939 64 D HN 0.297 nan 8.370 nan 0.000 0.449 65 V N -0.731 119.140 119.914 -0.071 0.000 3.090 65 V HA 0.341 4.460 4.120 -0.001 0.000 0.237 65 V C 1.275 177.351 176.094 -0.030 0.000 1.209 65 V CA 0.651 62.931 62.300 -0.033 0.000 1.209 65 V CB 0.060 31.871 31.823 -0.020 0.000 0.971 65 V HN 0.326 nan 8.190 nan 0.000 0.477 66 A N 1.488 124.284 122.820 -0.041 0.000 5.391 66 A HA -0.428 3.892 4.320 -0.001 0.000 0.315 66 A C 1.710 179.355 177.584 0.101 0.000 1.874 66 A CA 2.765 54.829 52.037 0.046 0.000 0.714 66 A CB -2.158 16.836 19.000 -0.009 0.000 1.335 66 A HN 1.180 nan 8.150 nan 0.000 0.382 67 T N -2.710 111.941 114.554 0.160 0.000 3.107 67 T HA 0.387 4.737 4.350 -0.001 0.000 0.249 67 T C 0.533 175.312 174.700 0.133 0.000 1.096 67 T CA 1.570 63.766 62.100 0.160 0.000 1.012 67 T CB 0.057 69.004 68.868 0.130 0.000 0.977 67 T HN 1.969 nan 8.240 nan 0.000 0.527 68 D N 0.753 121.233 120.400 0.133 0.000 2.945 68 D HA -0.245 4.394 4.640 -0.001 0.000 0.225 68 D C 0.391 176.813 176.300 0.203 0.000 1.158 68 D CA 1.035 55.136 54.000 0.169 0.000 0.805 68 D CB -2.070 38.830 40.800 0.167 0.000 1.098 68 D HN 0.783 nan 8.370 nan 0.000 0.426 69 H N -1.175 117.965 119.070 0.116 0.000 2.457 69 H HA -0.160 4.395 4.556 -0.001 0.000 0.297 69 H C 1.737 177.207 175.328 0.236 0.000 1.092 69 H CA 2.318 58.464 56.048 0.164 0.000 1.309 69 H CB -0.315 29.549 29.762 0.169 0.000 1.382 69 H HN 0.477 nan 8.280 nan 0.000 0.535 70 Y N 0.037 120.245 120.300 -0.153 0.000 2.241 70 Y HA -0.280 4.269 4.550 -0.001 0.000 0.286 70 Y C 1.896 177.674 175.900 -0.204 0.000 1.166 70 Y CA 2.242 60.060 58.100 -0.469 0.000 1.203 70 Y CB -0.112 37.918 38.460 -0.717 0.000 0.977 70 Y HN 0.472 nan 8.280 nan 0.000 0.529 71 H N -1.520 117.637 119.070 0.146 0.000 2.557 71 H HA 0.266 4.821 4.556 -0.001 0.000 0.281 71 H C 1.478 176.818 175.328 0.020 0.000 0.990 71 H CA 0.640 56.757 56.048 0.115 0.000 1.278 71 H CB 0.181 29.999 29.762 0.094 0.000 1.451 71 H HN 0.277 nan 8.280 nan 0.000 0.516 72 R N 1.717 122.274 120.500 0.095 0.000 2.388 72 R HA 0.003 4.342 4.340 -0.001 0.000 0.247 72 R C 1.705 177.912 176.300 -0.156 0.000 0.931 72 R CA -0.174 55.895 56.100 -0.050 0.000 1.082 72 R CB -0.063 30.254 30.300 0.029 0.000 1.135 72 R HN 0.430 nan 8.270 nan 0.000 0.525 73 W N 0.111 121.249 121.300 -0.270 0.000 2.325 73 W HA -0.241 4.419 4.660 -0.001 0.000 0.299 73 W C 1.285 177.691 176.519 -0.188 0.000 1.215 73 W CA 0.777 57.880 57.345 -0.404 0.000 1.244 73 W CB -1.062 28.065 29.460 -0.554 0.000 1.140 73 W HN -0.039 nan 8.180 nan 0.000 0.523 74 R N 1.260 121.067 120.500 -1.155 0.000 2.066 74 R HA -0.188 4.151 4.340 -0.001 0.000 0.232 74 R C 2.450 178.489 176.300 -0.435 0.000 1.131 74 R CA 2.187 57.689 56.100 -0.996 0.000 0.955 74 R CB -1.176 28.393 30.300 -1.219 0.000 0.851 74 R HN 0.618 nan 8.270 nan 0.000 0.432 75 E N -0.132 119.859 120.200 -0.347 0.000 2.110 75 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 75 E C 1.318 177.845 176.600 -0.121 0.000 0.988 75 E CA 1.886 58.170 56.400 -0.192 0.000 0.804 75 E CB -0.296 29.316 29.700 -0.146 0.000 0.745 75 E HN 0.416 nan 8.360 nan 0.000 0.458 76 D N 0.236 120.589 120.400 -0.078 0.000 2.144 76 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 76 D C 2.108 178.347 176.300 -0.102 0.000 0.978 76 D CA 0.976 54.956 54.000 -0.033 0.000 0.833 76 D CB -0.079 40.792 40.800 0.119 0.000 0.961 76 D HN 0.126 nan 8.370 nan 0.000 0.470 77 V N 1.414 121.267 119.914 -0.102 0.000 2.358 77 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 77 V C 2.515 178.550 176.094 -0.098 0.000 1.047 77 V CA 1.725 63.955 62.300 -0.117 0.000 1.035 77 V CB -0.746 31.046 31.823 -0.053 0.000 0.658 77 V HN 0.174 nan 8.190 nan 0.000 0.452 78 A N -0.434 122.323 122.820 -0.104 0.000 1.972 78 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 78 A C 2.130 179.673 177.584 -0.069 0.000 1.169 78 A CA 1.801 53.786 52.037 -0.086 0.000 0.635 78 A CB -0.491 18.447 19.000 -0.104 0.000 0.810 78 A HN 0.434 nan 8.150 nan 0.000 0.446 79 L N -0.714 120.466 121.223 -0.071 0.000 2.093 79 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 79 L C 2.470 179.316 176.870 -0.040 0.000 1.085 79 L CA 1.772 56.582 54.840 -0.050 0.000 0.755 79 L CB -0.539 41.493 42.059 -0.045 0.000 0.904 79 L HN 0.426 nan 8.230 nan 0.000 0.435 80 M N -1.435 118.128 119.600 -0.061 0.000 2.117 80 M HA -0.185 4.295 4.480 -0.001 0.000 0.262 80 M C 2.256 178.543 176.300 -0.021 0.000 1.065 80 M CA 1.748 57.025 55.300 -0.039 0.000 1.114 80 M CB -0.521 32.028 32.600 -0.084 0.000 1.361 80 M HN 0.380 nan 8.290 nan 0.000 0.408 81 A N 0.650 123.450 122.820 -0.032 0.000 1.877 81 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 81 A C 2.164 179.729 177.584 -0.032 0.000 1.186 81 A CA 2.255 54.276 52.037 -0.027 0.000 0.620 81 A CB -1.296 17.686 19.000 -0.030 0.000 0.822 81 A HN 0.530 nan 8.150 nan 0.000 0.443 82 E N -0.042 120.137 120.200 -0.034 0.000 2.160 82 E HA -0.056 4.293 4.350 -0.001 0.000 0.195 82 E C 1.719 178.298 176.600 -0.036 0.000 0.991 82 E CA 1.390 57.769 56.400 -0.034 0.000 0.810 82 E CB -0.862 28.819 29.700 -0.031 0.000 0.742 82 E HN 0.633 nan 8.360 nan 0.000 0.466 83 L N -0.444 120.763 121.223 -0.026 0.000 2.612 83 L HA 0.282 4.621 4.340 -0.001 0.000 0.230 83 L C 1.874 178.699 176.870 -0.074 0.000 1.140 83 L CA 0.291 55.113 54.840 -0.029 0.000 0.896 83 L CB -0.240 41.835 42.059 0.026 0.000 1.065 83 L HN 0.521 nan 8.230 nan 0.000 0.447 84 G N 1.232 109.993 108.800 -0.065 0.000 2.283 84 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.280 84 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.280 84 G C 0.272 175.128 174.900 -0.074 0.000 1.029 84 G CA 0.070 45.123 45.100 -0.079 0.000 0.840 84 G HN 0.309 nan 8.290 nan 0.000 0.505 85 L N -0.598 120.609 121.223 -0.027 0.000 2.397 85 L HA 0.480 4.819 4.340 -0.001 0.000 0.271 85 L C 1.813 178.711 176.870 0.047 0.000 1.148 85 L CA 0.238 55.090 54.840 0.020 0.000 0.825 85 L CB 0.907 43.022 42.059 0.095 0.000 1.117 85 L HN 0.150 nan 8.230 nan 0.000 0.456 86 G N 1.539 110.376 108.800 0.061 0.000 2.744 86 G HA2 0.398 4.357 3.960 -0.001 0.000 0.211 86 G HA3 0.398 4.357 3.960 -0.001 0.000 0.211 86 G C 0.337 175.284 174.900 0.079 0.000 1.146 86 G CA 0.720 45.856 45.100 0.060 0.000 0.787 86 G HN 0.695 nan 8.290 nan 0.000 0.534 87 A N -1.027 121.849 122.820 0.094 0.000 2.587 87 A HA 0.659 4.978 4.320 -0.001 0.000 0.293 87 A C -2.157 175.670 177.584 0.405 0.000 1.087 87 A CA -0.671 51.497 52.037 0.219 0.000 0.692 87 A CB 1.705 20.834 19.000 0.215 0.000 1.291 87 A HN 0.320 nan 8.150 nan 0.000 0.407 88 Y N 1.109 121.623 120.300 0.356 0.000 2.329 88 Y HA 0.600 5.149 4.550 -0.001 0.000 0.328 88 Y C -0.178 175.973 175.900 0.418 0.000 0.992 88 Y CA -0.771 57.557 58.100 0.381 0.000 1.151 88 Y CB 1.318 39.948 38.460 0.283 0.000 1.150 88 Y HN 0.792 nan 8.280 nan 0.000 0.450 89 R N 7.332 127.811 120.500 -0.035 0.000 2.221 89 R HA 0.563 4.902 4.340 -0.001 0.000 0.327 89 R C -1.650 174.352 176.300 -0.497 0.000 1.033 89 R CA -0.265 55.628 56.100 -0.346 0.000 0.887 89 R CB 0.271 30.311 30.300 -0.434 0.000 1.057 89 R HN 0.582 nan 8.270 nan 0.000 0.455 90 F N 0.909 120.550 119.950 -0.515 0.000 2.629 90 F HA 0.611 5.137 4.527 -0.001 0.000 0.316 90 F C -0.987 174.759 175.800 -0.090 0.000 1.081 90 F CA -1.168 56.627 58.000 -0.340 0.000 0.954 90 F CB 1.429 40.222 39.000 -0.344 0.000 1.337 90 F HN 0.416 nan 8.300 nan 0.000 0.474 91 S N 1.724 117.552 115.700 0.213 0.000 2.593 91 S HA 0.776 5.246 4.470 -0.001 0.000 0.297 91 S C -1.083 173.706 174.600 0.314 0.000 1.112 91 S CA -0.775 57.522 58.200 0.161 0.000 1.043 91 S CB 1.344 64.671 63.200 0.211 0.000 1.054 91 S HN 0.799 nan 8.310 nan 0.000 0.516 92 L N 2.444 123.748 121.223 0.135 0.000 2.289 92 L HA 0.601 4.941 4.340 -0.001 0.000 0.285 92 L C 0.525 177.535 176.870 0.234 0.000 1.049 92 L CA -0.861 53.934 54.840 -0.075 0.000 0.804 92 L CB 1.262 43.219 42.059 -0.171 0.000 1.195 92 L HN 0.917 nan 8.230 nan 0.000 0.428 93 A N 3.170 126.191 122.820 0.334 0.000 2.457 93 A HA 0.003 4.322 4.320 -0.001 0.000 0.298 93 A C 0.661 178.482 177.584 0.395 0.000 1.288 93 A CA -0.387 51.892 52.037 0.403 0.000 0.956 93 A CB -0.217 19.034 19.000 0.418 0.000 1.135 93 A HN 0.949 nan 8.150 nan 0.000 0.535 94 W N 5.135 126.493 121.300 0.097 0.000 2.305 94 W HA -0.108 4.551 4.660 -0.001 0.000 0.308 94 W C -1.598 174.876 176.519 -0.075 0.000 1.226 94 W CA 2.022 59.217 57.345 -0.250 0.000 1.253 94 W CB -1.558 27.655 29.460 -0.412 0.000 1.146 94 W HN 0.545 nan 8.180 nan 0.000 0.507 95 P HA -0.147 nan 4.420 nan 0.000 0.221 95 P C 1.601 178.988 177.300 0.145 0.000 1.145 95 P CA 2.317 65.474 63.100 0.094 0.000 0.795 95 P CB -0.162 31.574 31.700 0.060 0.000 0.775 96 R N -1.127 119.510 120.500 0.227 0.000 2.090 96 R HA 0.129 4.468 4.340 -0.001 0.000 0.219 96 R C 2.253 178.722 176.300 0.280 0.000 1.100 96 R CA 0.907 57.148 56.100 0.235 0.000 0.991 96 R CB -0.615 29.878 30.300 0.321 0.000 0.893 96 R HN 0.219 nan 8.270 nan 0.000 0.443 97 I N 0.075 120.858 120.570 0.355 0.000 2.286 97 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 97 I C 1.235 177.541 176.117 0.315 0.000 1.104 97 I CA 1.143 62.659 61.300 0.360 0.000 1.397 97 I CB 0.153 38.425 38.000 0.453 0.000 1.072 97 I HN 0.133 nan 8.210 nan 0.000 0.417 98 Q N 1.111 121.117 119.800 0.344 0.000 3.255 98 Q HA 0.297 4.636 4.340 -0.001 0.000 0.231 98 Q C -2.556 173.570 176.000 0.209 0.000 0.935 98 Q CA -1.925 54.060 55.803 0.304 0.000 0.714 98 Q CB 1.448 30.441 28.738 0.425 0.000 1.345 98 Q HN -0.034 nan 8.270 nan 0.000 0.463 99 P HA -0.075 nan 4.420 nan 0.000 0.265 99 P C 0.210 177.500 177.300 -0.017 0.000 1.187 99 P CA 1.499 64.621 63.100 0.036 0.000 0.766 99 P CB 0.800 32.524 31.700 0.041 0.000 0.820 100 T N -0.403 114.090 114.554 -0.102 0.000 7.776 100 T HA -0.249 4.100 4.350 -0.001 0.000 0.302 100 T C 1.193 175.758 174.700 -0.224 0.000 2.093 100 T CA 1.761 63.776 62.100 -0.143 0.000 3.360 100 T CB -2.552 66.271 68.868 -0.075 0.000 1.793 100 T HN 1.066 nan 8.240 nan 0.000 1.076 101 G N 1.471 110.124 108.800 -0.245 0.000 2.157 101 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.248 101 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.248 101 G C -0.048 174.911 174.900 0.098 0.000 0.979 101 G CA 1.032 45.969 45.100 -0.272 0.000 0.650 101 G HN 1.711 nan 8.290 nan 0.000 0.529 102 R N -1.507 119.040 120.500 0.079 0.000 2.734 102 R HA 0.729 5.069 4.340 -0.001 0.000 0.271 102 R C 0.505 176.857 176.300 0.087 0.000 1.021 102 R CA 0.130 56.289 56.100 0.098 0.000 0.893 102 R CB 1.052 31.375 30.300 0.038 0.000 1.244 102 R HN 1.887 nan 8.270 nan 0.000 0.464 103 G N 0.584 109.432 108.800 0.080 0.000 2.610 103 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.304 103 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.304 103 G C -2.687 172.263 174.900 0.084 0.000 1.309 103 G CA -0.493 44.647 45.100 0.067 0.000 0.906 103 G HN 0.710 nan 8.290 nan 0.000 0.521 104 P HA 0.546 nan 4.420 nan 0.000 0.274 104 P C 0.289 177.651 177.300 0.104 0.000 1.246 104 P CA 0.519 63.665 63.100 0.077 0.000 0.795 104 P CB 0.712 32.447 31.700 0.060 0.000 1.006 105 A N 1.245 124.129 122.820 0.107 0.000 2.386 105 A HA 0.302 4.621 4.320 -0.001 0.000 0.248 105 A C -0.203 177.456 177.584 0.125 0.000 1.082 105 A CA -0.303 51.815 52.037 0.135 0.000 0.789 105 A CB -0.395 18.680 19.000 0.125 0.000 1.025 105 A HN 0.561 nan 8.150 nan 0.000 0.490 106 L N 1.671 122.983 121.223 0.149 0.000 2.264 106 L HA 0.303 4.642 4.340 -0.001 0.000 0.287 106 L C 1.052 178.008 176.870 0.144 0.000 1.039 106 L CA -0.022 54.897 54.840 0.133 0.000 0.829 106 L CB 0.978 43.120 42.059 0.137 0.000 1.211 106 L HN 0.770 nan 8.230 nan 0.000 0.427 107 Q N 2.648 122.518 119.800 0.117 0.000 2.135 107 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 107 Q C 1.539 177.614 176.000 0.126 0.000 0.981 107 Q CA 1.559 57.431 55.803 0.115 0.000 0.856 107 Q CB -0.119 28.671 28.738 0.086 0.000 0.902 107 Q HN 0.711 nan 8.270 nan 0.000 0.425 108 K N -0.179 120.293 120.400 0.120 0.000 2.097 108 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 108 K C 2.033 178.738 176.600 0.175 0.000 1.049 108 K CA 1.201 57.564 56.287 0.126 0.000 0.933 108 K CB -0.282 32.286 32.500 0.114 0.000 0.717 108 K HN 0.285 nan 8.250 nan 0.000 0.442 109 G N 1.109 110.032 108.800 0.205 0.000 2.421 109 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 109 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 109 G C 1.432 176.566 174.900 0.390 0.000 1.171 109 G CA 0.593 45.866 45.100 0.290 0.000 0.775 109 G HN 0.195 nan 8.290 nan 0.000 0.543 110 L N 0.462 121.884 121.223 0.331 0.000 2.131 110 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 110 L C 2.439 179.458 176.870 0.248 0.000 1.092 110 L CA 0.923 55.971 54.840 0.347 0.000 0.759 110 L CB -0.312 41.889 42.059 0.236 0.000 0.903 110 L HN 0.104 nan 8.230 nan 0.000 0.435 111 D N -0.326 120.164 120.400 0.150 0.000 2.149 111 D HA -0.238 4.401 4.640 -0.001 0.000 0.198 111 D C 1.853 178.093 176.300 -0.101 0.000 0.990 111 D CA 1.128 55.148 54.000 0.033 0.000 0.839 111 D CB -0.163 40.655 40.800 0.030 0.000 0.948 111 D HN 0.253 nan 8.370 nan 0.000 0.460 112 F N 0.312 120.117 119.950 -0.242 0.000 2.134 112 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 112 F C 1.822 177.217 175.800 -0.675 0.000 1.097 112 F CA 1.385 59.027 58.000 -0.597 0.000 1.264 112 F CB -0.472 38.144 39.000 -0.641 0.000 1.001 112 F HN -0.016 nan 8.300 nan 0.000 0.479 113 Y N -0.202 119.951 120.300 -0.245 0.000 2.395 113 Y HA 0.037 4.586 4.550 -0.001 0.000 0.293 113 Y C 2.531 178.268 175.900 -0.271 0.000 1.123 113 Y CA 0.838 58.762 58.100 -0.293 0.000 1.227 113 Y CB -0.487 38.024 38.460 0.085 0.000 1.012 113 Y HN -0.090 nan 8.280 nan 0.000 0.552 114 R N 0.293 120.750 120.500 -0.072 0.000 2.070 114 R HA -0.126 4.213 4.340 -0.001 0.000 0.233 114 R C 2.288 178.465 176.300 -0.205 0.000 1.137 114 R CA 1.553 57.613 56.100 -0.067 0.000 0.945 114 R CB -0.282 30.002 30.300 -0.026 0.000 0.845 114 R HN 0.307 nan 8.270 nan 0.000 0.430 115 R N 0.468 120.736 120.500 -0.387 0.000 2.091 115 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 115 R C 2.366 178.296 176.300 -0.617 0.000 1.136 115 R CA 1.247 57.042 56.100 -0.509 0.000 0.959 115 R CB -0.564 29.268 30.300 -0.779 0.000 0.856 115 R HN 0.141 nan 8.270 nan 0.000 0.437 116 L N 0.882 121.565 121.223 -0.900 0.000 1.994 116 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 116 L C 2.346 179.060 176.870 -0.260 0.000 1.071 116 L CA 2.096 56.536 54.840 -0.665 0.000 0.745 116 L CB -0.732 40.758 42.059 -0.949 0.000 0.892 116 L HN 0.129 nan 8.230 nan 0.000 0.431 117 A N -0.717 121.983 122.820 -0.200 0.000 1.908 117 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 117 A C 1.996 179.588 177.584 0.013 0.000 1.181 117 A CA 2.021 54.052 52.037 -0.011 0.000 0.627 117 A CB -0.993 18.049 19.000 0.070 0.000 0.818 117 A HN 0.573 nan 8.150 nan 0.000 0.445 118 D N -0.776 119.612 120.400 -0.020 0.000 2.117 118 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 118 D C 1.926 178.250 176.300 0.040 0.000 0.987 118 D CA 1.620 55.628 54.000 0.012 0.000 0.829 118 D CB -0.289 40.509 40.800 -0.003 0.000 0.961 118 D HN 0.554 nan 8.370 nan 0.000 0.460 119 E N 0.400 120.637 120.200 0.061 0.000 2.072 119 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 119 E C 2.189 178.831 176.600 0.070 0.000 0.985 119 E CA 0.566 57.031 56.400 0.108 0.000 0.801 119 E CB -0.325 29.535 29.700 0.267 0.000 0.750 119 E HN 0.231 nan 8.360 nan 0.000 0.452 120 L N -0.122 121.141 121.223 0.068 0.000 1.989 120 L HA -0.219 4.121 4.340 -0.001 0.000 0.211 120 L C 2.549 179.465 176.870 0.076 0.000 1.071 120 L CA 1.276 56.164 54.840 0.080 0.000 0.749 120 L CB -0.536 41.604 42.059 0.135 0.000 0.890 120 L HN 0.216 nan 8.230 nan 0.000 0.431 121 L N -0.511 120.757 121.223 0.074 0.000 2.042 121 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 121 L C 2.854 179.753 176.870 0.049 0.000 1.076 121 L CA 1.220 56.099 54.840 0.065 0.000 0.749 121 L CB -0.802 41.294 42.059 0.062 0.000 0.893 121 L HN 0.276 nan 8.230 nan 0.000 0.432 122 A N -0.307 122.538 122.820 0.043 0.000 1.978 122 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 122 A C 2.159 179.757 177.584 0.024 0.000 1.170 122 A CA 1.686 53.741 52.037 0.031 0.000 0.636 122 A CB -0.292 18.726 19.000 0.030 0.000 0.810 122 A HN 0.188 nan 8.150 nan 0.000 0.448 123 K N -1.468 118.948 120.400 0.027 0.000 2.444 123 K HA 0.255 4.574 4.320 -0.001 0.000 0.193 123 K C 1.008 177.623 176.600 0.025 0.000 1.024 123 K CA 0.728 57.025 56.287 0.017 0.000 1.077 123 K CB -0.091 32.415 32.500 0.010 0.000 0.833 123 K HN 0.736 nan 8.250 nan 0.000 0.517 124 G N 0.849 109.671 108.800 0.036 0.000 2.137 124 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.237 124 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.237 124 G C -0.094 174.839 174.900 0.054 0.000 1.002 124 G CA 0.010 45.134 45.100 0.040 0.000 0.702 124 G HN 0.242 nan 8.290 nan 0.000 0.515 125 I N 0.583 121.196 120.570 0.072 0.000 2.354 125 I HA 0.291 4.460 4.170 -0.001 0.000 0.292 125 I C 0.707 176.905 176.117 0.135 0.000 0.989 125 I CA -0.644 60.719 61.300 0.105 0.000 1.188 125 I CB 1.750 39.821 38.000 0.118 0.000 1.342 125 I HN 0.189 nan 8.210 nan 0.000 0.457 126 Q N 8.618 128.504 119.800 0.142 0.000 2.296 126 Q HA 0.247 4.586 4.340 -0.001 0.000 0.263 126 Q C -2.301 173.822 176.000 0.205 0.000 1.026 126 Q CA -1.596 54.293 55.803 0.144 0.000 0.912 126 Q CB 0.908 29.714 28.738 0.113 0.000 1.198 126 Q HN 0.280 nan 8.270 nan 0.000 0.407 127 P HA 0.104 nan 4.420 nan 0.000 0.285 127 P C -1.125 176.200 177.300 0.041 0.000 1.259 127 P CA -0.254 63.012 63.100 0.276 0.000 0.794 127 P CB 1.283 33.182 31.700 0.332 0.000 0.940 128 V N 3.114 122.961 119.914 -0.112 0.000 2.409 128 V HA 0.546 4.665 4.120 -0.001 0.000 0.290 128 V C 0.257 175.852 176.094 -0.831 0.000 1.017 128 V CA -0.770 61.307 62.300 -0.371 0.000 0.841 128 V CB 1.374 33.032 31.823 -0.276 0.000 1.003 128 V HN 0.716 nan 8.190 nan 0.000 0.426 129 A N 3.331 125.555 122.820 -0.993 0.000 2.305 129 A HA 0.802 5.122 4.320 -0.001 0.000 0.322 129 A C 0.140 177.359 177.584 -0.609 0.000 1.187 129 A CA -0.406 50.918 52.037 -1.188 0.000 0.825 129 A CB 0.945 19.148 19.000 -1.329 0.000 1.164 129 A HN 0.661 nan 8.150 nan 0.000 0.498 130 T N 3.570 117.877 114.554 -0.413 0.000 2.758 130 T HA 0.352 4.702 4.350 -0.001 0.000 0.285 130 T C 1.359 176.093 174.700 0.057 0.000 0.981 130 T CA -0.239 61.804 62.100 -0.095 0.000 0.965 130 T CB 0.734 69.588 68.868 -0.025 0.000 0.927 130 T HN 0.490 nan 8.240 nan 0.000 0.448 131 L N 2.328 123.681 121.223 0.217 0.000 2.056 131 L HA 0.083 4.422 4.340 -0.001 0.000 0.207 131 L C 0.386 177.661 176.870 0.675 0.000 1.078 131 L CA 1.153 56.222 54.840 0.382 0.000 0.749 131 L CB -0.021 42.240 42.059 0.338 0.000 0.901 131 L HN 0.614 nan 8.230 nan 0.000 0.433 132 Y N -0.914 119.654 120.300 0.446 0.000 2.363 132 Y HA 0.282 4.832 4.550 -0.001 0.000 0.325 132 Y C -0.382 175.703 175.900 0.309 0.000 0.984 132 Y CA -0.845 57.512 58.100 0.427 0.000 1.248 132 Y CB 0.706 39.325 38.460 0.266 0.000 1.116 132 Y HN -0.006 nan 8.280 nan 0.000 0.470 133 H N 6.593 125.497 119.070 -0.277 0.000 2.429 133 H HA 0.190 4.745 4.556 -0.001 0.000 0.237 133 H C -0.700 174.394 175.328 -0.390 0.000 1.378 133 H CA -0.296 55.543 56.048 -0.349 0.000 1.170 133 H CB 0.031 29.669 29.762 -0.205 0.000 1.671 133 H HN 0.898 nan 8.280 nan 0.000 0.541 134 W N -0.305 120.475 121.300 -0.867 0.000 1.000 134 W HA -0.262 4.397 4.660 -0.001 0.000 0.227 134 W C 0.129 176.632 176.519 -0.027 0.000 0.947 134 W CA 0.860 57.956 57.345 -0.415 0.000 0.364 134 W CB -1.950 27.340 29.460 -0.282 0.000 1.946 134 W HN 0.596 nan 8.180 nan 0.000 1.229 135 D N 1.827 122.341 120.400 0.189 0.000 2.767 135 D HA 0.328 4.967 4.640 -0.001 0.000 0.231 135 D C 0.383 176.867 176.300 0.306 0.000 1.105 135 D CA -0.097 54.078 54.000 0.293 0.000 1.024 135 D CB -0.644 40.309 40.800 0.255 0.000 1.123 135 D HN 0.164 nan 8.370 nan 0.000 0.470 136 L N 1.012 122.481 121.223 0.410 0.000 2.455 136 L HA 0.252 4.591 4.340 -0.001 0.000 0.272 136 L C -2.417 174.371 176.870 -0.136 0.000 1.174 136 L CA -1.337 53.645 54.840 0.236 0.000 0.869 136 L CB 0.359 42.562 42.059 0.240 0.000 1.130 136 L HN -0.053 nan 8.230 nan 0.000 0.474 137 P HA -0.003 nan 4.420 nan 0.000 0.264 137 P C -0.195 176.924 177.300 -0.302 0.000 1.193 137 P CA 0.084 62.942 63.100 -0.402 0.000 0.763 137 P CB 0.722 32.035 31.700 -0.644 0.000 0.810 138 Q N 3.512 123.194 119.800 -0.197 0.000 2.152 138 Q HA -0.270 4.070 4.340 -0.001 0.000 0.206 138 Q C 1.252 177.147 176.000 -0.175 0.000 0.985 138 Q CA 2.082 57.787 55.803 -0.163 0.000 0.863 138 Q CB -0.557 28.111 28.738 -0.116 0.000 0.904 138 Q HN 0.391 nan 8.270 nan 0.000 0.422 139 E N -0.353 119.736 120.200 -0.185 0.000 2.160 139 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 139 E C 1.760 178.239 176.600 -0.201 0.000 0.991 139 E CA 1.146 57.445 56.400 -0.168 0.000 0.810 139 E CB -0.182 29.428 29.700 -0.149 0.000 0.742 139 E HN 0.408 nan 8.360 nan 0.000 0.466 140 L N 0.211 121.262 121.223 -0.286 0.000 2.217 140 L HA -0.095 4.244 4.340 -0.001 0.000 0.211 140 L C 2.323 179.026 176.870 -0.278 0.000 1.107 140 L CA 0.923 55.568 54.840 -0.324 0.000 0.783 140 L CB -0.195 41.565 42.059 -0.499 0.000 0.919 140 L HN 0.109 nan 8.230 nan 0.000 0.442 141 E N 0.998 121.057 120.200 -0.236 0.000 2.107 141 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 141 E C 1.735 178.260 176.600 -0.126 0.000 0.982 141 E CA 1.382 57.685 56.400 -0.161 0.000 0.809 141 E CB -0.131 29.488 29.700 -0.136 0.000 0.756 141 E HN 0.416 nan 8.360 nan 0.000 0.459 142 N N -0.260 118.363 118.700 -0.127 0.000 2.205 142 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 142 N C 1.277 176.728 175.510 -0.098 0.000 1.015 142 N CA 0.861 53.850 53.050 -0.100 0.000 0.862 142 N CB -0.128 38.303 38.487 -0.095 0.000 0.986 142 N HN 0.217 nan 8.380 nan 0.000 0.429 143 A N -0.186 122.561 122.820 -0.121 0.000 2.251 143 A HA 0.391 4.710 4.320 -0.001 0.000 0.209 143 A C 1.526 179.035 177.584 -0.124 0.000 1.187 143 A CA 0.822 52.789 52.037 -0.116 0.000 0.823 143 A CB 0.108 19.031 19.000 -0.128 0.000 0.846 143 A HN 0.387 nan 8.150 nan 0.000 0.486 144 G N -2.910 105.814 108.800 -0.127 0.000 2.551 144 G HA2 0.347 4.306 3.960 -0.001 0.000 0.186 144 G HA3 0.347 4.306 3.960 -0.001 0.000 0.186 144 G C 1.314 176.127 174.900 -0.146 0.000 1.002 144 G CA 0.560 45.584 45.100 -0.126 0.000 0.723 144 G HN 2.106 nan 8.290 nan 0.000 0.481 145 G N -0.601 108.082 108.800 -0.194 0.000 2.601 145 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.252 145 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.252 145 G C 0.756 175.437 174.900 -0.365 0.000 1.294 145 G CA 0.650 45.614 45.100 -0.227 0.000 0.912 145 G HN 0.947 nan 8.290 nan 0.000 0.574 146 W N 0.490 121.654 121.300 -0.226 0.000 2.392 146 W HA 0.118 4.777 4.660 -0.001 0.000 0.279 146 W C -0.225 176.118 176.519 -0.292 0.000 1.225 146 W CA 1.628 58.796 57.345 -0.295 0.000 1.233 146 W CB -0.816 28.457 29.460 -0.312 0.000 1.122 146 W HN 0.435 nan 8.180 nan 0.000 0.561 147 P HA -0.135 nan 4.420 nan 0.000 0.226 147 P C 0.077 177.368 177.300 -0.016 0.000 1.153 147 P CA 1.389 64.334 63.100 -0.259 0.000 0.777 147 P CB 0.044 31.489 31.700 -0.425 0.000 0.794 148 E N -0.478 119.650 120.200 -0.121 0.000 2.174 148 E HA 0.138 4.487 4.350 -0.001 0.000 0.282 148 E C 1.222 177.531 176.600 -0.486 0.000 0.992 148 E CA -0.544 55.737 56.400 -0.198 0.000 0.803 148 E CB 0.416 30.001 29.700 -0.191 0.000 1.090 148 E HN -0.197 nan 8.360 nan 0.000 0.396 149 R N 3.779 123.902 120.500 -0.628 0.000 2.103 149 R HA -0.252 4.087 4.340 -0.001 0.000 0.242 149 R C 1.598 177.668 176.300 -0.383 0.000 1.142 149 R CA 1.887 57.505 56.100 -0.804 0.000 0.960 149 R CB -0.456 29.695 30.300 -0.248 0.000 0.858 149 R HN 0.672 nan 8.270 nan 0.000 0.439 150 A N -0.026 122.655 122.820 -0.231 0.000 1.986 150 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 150 A C 2.096 179.597 177.584 -0.138 0.000 1.171 150 A CA 2.159 54.113 52.037 -0.138 0.000 0.640 150 A CB -0.865 18.069 19.000 -0.111 0.000 0.811 150 A HN 0.516 nan 8.150 nan 0.000 0.451 151 T N 0.226 114.634 114.554 -0.244 0.000 2.759 151 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 151 T C 2.180 176.807 174.700 -0.122 0.000 1.042 151 T CA 1.551 63.460 62.100 -0.319 0.000 1.140 151 T CB -0.419 68.036 68.868 -0.688 0.000 0.864 151 T HN 0.650 nan 8.240 nan 0.000 0.455 152 A N 2.030 124.846 122.820 -0.006 0.000 1.877 152 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 152 A C 2.297 180.005 177.584 0.207 0.000 1.186 152 A CA 1.361 53.539 52.037 0.235 0.000 0.620 152 A CB -0.392 18.733 19.000 0.207 0.000 0.822 152 A HN 0.533 nan 8.150 nan 0.000 0.443 153 E N -0.351 119.905 120.200 0.094 0.000 2.110 153 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 153 E C 2.225 178.885 176.600 0.099 0.000 0.988 153 E CA 1.150 57.594 56.400 0.073 0.000 0.804 153 E CB -0.361 29.358 29.700 0.031 0.000 0.745 153 E HN 0.403 nan 8.360 nan 0.000 0.458 154 R N 0.243 120.826 120.500 0.139 0.000 2.115 154 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 154 R C 2.054 178.568 176.300 0.356 0.000 1.111 154 R CA 1.126 57.371 56.100 0.241 0.000 0.976 154 R CB -1.134 29.312 30.300 0.244 0.000 0.870 154 R HN 0.350 nan 8.270 nan 0.000 0.445 155 F N 1.052 121.125 119.950 0.205 0.000 2.186 155 F HA 0.061 4.588 4.527 -0.001 0.000 0.299 155 F C 2.253 178.019 175.800 -0.055 0.000 1.090 155 F CA 0.868 58.870 58.000 0.003 0.000 1.307 155 F CB -0.759 38.360 39.000 0.198 0.000 1.019 155 F HN 0.178 nan 8.300 nan 0.000 0.489 156 A N 0.001 122.726 122.820 -0.158 0.000 1.898 156 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 156 A C 2.268 179.687 177.584 -0.275 0.000 1.181 156 A CA 1.670 53.531 52.037 -0.293 0.000 0.620 156 A CB -0.980 17.954 19.000 -0.109 0.000 0.819 156 A HN 0.567 nan 8.150 nan 0.000 0.442 157 E N -1.414 118.712 120.200 -0.124 0.000 2.072 157 E HA -0.246 4.104 4.350 -0.001 0.000 0.191 157 E C 1.867 178.405 176.600 -0.104 0.000 0.985 157 E CA 1.467 57.821 56.400 -0.076 0.000 0.801 157 E CB -0.384 29.331 29.700 0.025 0.000 0.750 157 E HN 0.688 nan 8.360 nan 0.000 0.452 158 Y N 1.026 121.154 120.300 -0.287 0.000 2.165 158 Y HA -0.186 4.363 4.550 -0.001 0.000 0.286 158 Y C 2.000 177.636 175.900 -0.440 0.000 1.155 158 Y CA 1.681 59.535 58.100 -0.410 0.000 1.164 158 Y CB -0.890 37.000 38.460 -0.950 0.000 0.978 158 Y HN 0.113 nan 8.280 nan 0.000 0.513 159 A N 0.920 123.221 122.820 -0.866 0.000 1.902 159 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 159 A C 2.501 179.725 177.584 -0.601 0.000 1.181 159 A CA 2.149 53.646 52.037 -0.899 0.000 0.623 159 A CB -1.532 16.932 19.000 -0.892 0.000 0.818 159 A HN 0.675 nan 8.150 nan 0.000 0.443 160 A N -0.143 122.421 122.820 -0.427 0.000 1.902 160 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 160 A C 2.127 179.566 177.584 -0.242 0.000 1.181 160 A CA 1.450 53.303 52.037 -0.306 0.000 0.623 160 A CB -0.568 18.306 19.000 -0.209 0.000 0.818 160 A HN 0.497 nan 8.150 nan 0.000 0.443 161 I N -0.342 120.112 120.570 -0.192 0.000 2.179 161 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 161 I C 2.996 179.055 176.117 -0.095 0.000 1.088 161 I CA 1.159 62.407 61.300 -0.087 0.000 1.357 161 I CB -0.344 37.667 38.000 0.018 0.000 1.051 161 I HN 0.384 nan 8.210 nan 0.000 0.409 162 A N 0.633 123.330 122.820 -0.204 0.000 1.873 162 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 162 A C 2.543 180.080 177.584 -0.079 0.000 1.186 162 A CA 1.786 53.768 52.037 -0.092 0.000 0.616 162 A CB -0.852 18.036 19.000 -0.187 0.000 0.823 162 A HN 0.435 nan 8.150 nan 0.000 0.442 163 A N 0.117 122.691 122.820 -0.409 0.000 1.883 163 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 163 A C 1.776 179.235 177.584 -0.207 0.000 1.186 163 A CA 2.018 53.733 52.037 -0.537 0.000 0.624 163 A CB -0.717 17.903 19.000 -0.633 0.000 0.822 163 A HN 0.443 nan 8.150 nan 0.000 0.444 164 D N -0.256 120.053 120.400 -0.153 0.000 2.182 164 D HA -0.041 4.598 4.640 -0.001 0.000 0.201 164 D C 2.058 178.356 176.300 -0.004 0.000 0.986 164 D CA 1.556 55.513 54.000 -0.072 0.000 0.847 164 D CB -0.213 40.550 40.800 -0.062 0.000 0.942 164 D HN 0.462 nan 8.370 nan 0.000 0.467 165 A N -0.451 122.389 122.820 0.034 0.000 1.956 165 A HA 0.132 4.451 4.320 -0.001 0.000 0.212 165 A C 2.015 179.675 177.584 0.128 0.000 1.188 165 A CA 0.331 52.418 52.037 0.083 0.000 0.675 165 A CB -0.073 18.990 19.000 0.105 0.000 0.845 165 A HN 0.198 nan 8.150 nan 0.000 0.455 166 L N -1.028 120.317 121.223 0.203 0.000 2.693 166 L HA 0.224 4.563 4.340 -0.001 0.000 0.235 166 L C 2.307 179.384 176.870 0.345 0.000 1.127 166 L CA 0.393 55.397 54.840 0.273 0.000 0.914 166 L CB -0.023 42.234 42.059 0.330 0.000 1.193 166 L HN 0.390 nan 8.230 nan 0.000 0.502 167 G N 0.586 109.549 108.800 0.272 0.000 2.475 167 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.220 167 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.220 167 G C 1.151 176.159 174.900 0.181 0.000 1.125 167 G CA 1.288 46.520 45.100 0.219 0.000 0.755 167 G HN 0.512 nan 8.290 nan 0.000 0.565 168 D N 0.578 121.056 120.400 0.130 0.000 2.347 168 D HA 0.046 4.686 4.640 -0.001 0.000 0.213 168 D C 2.378 178.742 176.300 0.107 0.000 0.985 168 D CA 1.191 55.250 54.000 0.098 0.000 0.879 168 D CB -0.227 40.614 40.800 0.068 0.000 0.919 168 D HN 0.556 nan 8.370 nan 0.000 0.526 169 R N -0.792 119.788 120.500 0.133 0.000 2.287 169 R HA 0.226 4.565 4.340 -0.001 0.000 0.197 169 R C 0.062 176.433 176.300 0.118 0.000 0.900 169 R CA 0.263 56.429 56.100 0.111 0.000 1.052 169 R CB 0.102 30.458 30.300 0.093 0.000 1.117 169 R HN 0.246 nan 8.270 nan 0.000 0.568 170 V N 2.744 122.750 119.914 0.152 0.000 2.347 170 V HA 0.205 4.325 4.120 -0.001 0.000 0.280 170 V C 0.500 176.727 176.094 0.221 0.000 1.021 170 V CA -0.395 61.941 62.300 0.059 0.000 0.847 170 V CB 1.718 33.396 31.823 -0.241 0.000 0.990 170 V HN 0.106 nan 8.190 nan 0.000 0.444 171 K N 1.530 122.015 120.400 0.142 0.000 2.354 171 K HA 0.192 4.512 4.320 -0.001 0.000 0.194 171 K C 0.641 177.396 176.600 0.258 0.000 1.038 171 K CA 0.174 56.597 56.287 0.227 0.000 1.052 171 K CB 1.001 33.587 32.500 0.144 0.000 0.861 171 K HN 0.783 nan 8.250 nan 0.000 0.535 172 T N 1.282 115.894 114.554 0.097 0.000 2.791 172 T HA 0.522 4.871 4.350 -0.001 0.000 0.288 172 T C -1.120 173.547 174.700 -0.055 0.000 0.999 172 T CA -0.598 61.580 62.100 0.130 0.000 0.952 172 T CB 0.548 69.460 68.868 0.073 0.000 0.938 172 T HN 0.254 nan 8.240 nan 0.000 0.444 173 W N 1.456 122.758 121.300 0.003 0.000 2.761 173 W HA 0.597 5.257 4.660 -0.001 0.000 0.340 173 W C -0.074 176.394 176.519 -0.084 0.000 1.072 173 W CA -0.625 56.677 57.345 -0.072 0.000 1.215 173 W CB 1.710 31.112 29.460 -0.097 0.000 1.420 173 W HN 0.374 nan 8.180 nan 0.000 0.519 174 T N 0.733 115.360 114.554 0.121 0.000 2.848 174 T HA 0.234 4.583 4.350 -0.001 0.000 0.285 174 T C 0.983 175.774 174.700 0.150 0.000 0.995 174 T CA -0.428 61.703 62.100 0.052 0.000 0.970 174 T CB 1.633 70.481 68.868 -0.034 0.000 0.976 174 T HN 0.532 nan 8.240 nan 0.000 0.441 175 T N 2.072 116.740 114.554 0.190 0.000 2.643 175 T HA 0.214 4.564 4.350 -0.001 0.000 0.256 175 T C 0.672 175.589 174.700 0.363 0.000 1.061 175 T CA 0.481 62.788 62.100 0.346 0.000 1.163 175 T CB -0.358 68.763 68.868 0.423 0.000 0.865 175 T HN 0.408 nan 8.240 nan 0.000 0.407 176 L N 1.285 122.626 121.223 0.195 0.000 2.333 176 L HA 0.624 4.963 4.340 -0.001 0.000 0.269 176 L C -0.723 176.138 176.870 -0.015 0.000 1.010 176 L CA -1.176 53.718 54.840 0.091 0.000 0.818 176 L CB 1.684 43.703 42.059 -0.067 0.000 1.306 176 L HN 0.250 nan 8.230 nan 0.000 0.430 177 N N 0.730 119.400 118.700 -0.050 0.000 2.443 177 N HA 0.206 4.945 4.740 -0.001 0.000 0.269 177 N C -1.004 174.462 175.510 -0.072 0.000 0.985 177 N CA -0.343 52.580 53.050 -0.210 0.000 0.921 177 N CB 0.783 38.890 38.487 -0.632 0.000 1.195 177 N HN 0.612 nan 8.380 nan 0.000 0.492 178 E N 2.054 122.219 120.200 -0.059 0.000 2.222 178 E HA -0.164 4.185 4.350 -0.001 0.000 0.189 178 E C -1.748 174.851 176.600 -0.002 0.000 1.415 178 E CA 0.166 56.596 56.400 0.049 0.000 0.689 178 E CB -0.655 29.188 29.700 0.238 0.000 1.107 178 E HN 0.684 nan 8.360 nan 0.000 0.350 179 P HA -0.210 nan 4.420 nan 0.000 0.221 179 P C 1.269 178.367 177.300 -0.337 0.000 1.145 179 P CA 1.123 63.932 63.100 -0.486 0.000 0.795 179 P CB -0.049 31.138 31.700 -0.855 0.000 0.775 180 W N 1.021 122.147 121.300 -0.290 0.000 2.355 180 W HA -0.208 4.451 4.660 -0.000 0.000 0.309 180 W C 2.247 178.826 176.519 0.100 0.000 1.206 180 W CA 1.710 59.226 57.345 0.285 0.000 1.284 180 W CB -0.949 28.686 29.460 0.292 0.000 1.145 180 W HN -0.042 nan 8.180 nan 0.000 0.502 181 C N -0.242 119.115 119.300 0.095 0.000 2.429 181 C HA -0.174 4.285 4.460 -0.001 0.000 0.277 181 C C 2.872 177.481 174.990 -0.635 0.000 1.262 181 C CA 1.486 60.334 59.018 -0.283 0.000 1.733 181 C CB -1.456 26.153 27.740 -0.219 0.000 2.010 181 C HN 0.359 nan 8.230 nan 0.000 0.483 182 S N 1.079 116.387 115.700 -0.653 0.000 2.353 182 S HA -0.156 4.313 4.470 -0.001 0.000 0.222 182 S C 2.211 176.552 174.600 -0.431 0.000 1.035 182 S CA 1.702 59.535 58.200 -0.610 0.000 1.025 182 S CB -0.550 62.370 63.200 -0.466 0.000 0.902 182 S HN 0.729 nan 8.310 nan 0.000 0.440 183 A N 0.643 123.179 122.820 -0.473 0.000 1.854 183 A HA 0.082 4.401 4.320 -0.001 0.000 0.214 183 A C 1.878 178.983 177.584 -0.798 0.000 1.192 183 A CA 1.248 52.936 52.037 -0.581 0.000 0.611 183 A CB -0.805 17.689 19.000 -0.844 0.000 0.832 183 A HN 0.493 nan 8.150 nan 0.000 0.442 184 F N -0.313 119.210 119.950 -0.712 0.000 2.270 184 F HA 0.149 4.676 4.527 -0.001 0.000 0.295 184 F C 1.989 177.315 175.800 -0.790 0.000 1.087 184 F CA 0.616 58.088 58.000 -0.881 0.000 1.365 184 F CB -0.162 37.928 39.000 -1.515 0.000 1.056 184 F HN 0.050 nan 8.300 nan 0.000 0.506 185 L N -0.734 120.070 121.223 -0.700 0.000 2.307 185 L HA 0.111 4.450 4.340 -0.001 0.000 0.211 185 L C 2.567 179.142 176.870 -0.492 0.000 1.099 185 L CA 1.019 55.509 54.840 -0.583 0.000 0.816 185 L CB -1.013 40.594 42.059 -0.752 0.000 0.952 185 L HN 0.235 nan 8.230 nan 0.000 0.455 186 G N -1.074 107.398 108.800 -0.547 0.000 2.453 186 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.215 186 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.215 186 G C 1.038 175.459 174.900 -0.798 0.000 1.147 186 G CA 0.417 45.105 45.100 -0.687 0.000 0.802 186 G HN 0.325 nan 8.290 nan 0.000 0.535 187 Y N -0.579 119.504 120.300 -0.361 0.000 2.471 187 Y HA 0.323 4.872 4.550 -0.001 0.000 0.249 187 Y C 2.392 178.136 175.900 -0.260 0.000 1.116 187 Y CA -0.096 57.830 58.100 -0.291 0.000 1.240 187 Y CB 0.701 38.982 38.460 -0.299 0.000 1.251 187 Y HN 0.161 nan 8.280 nan 0.000 0.527 188 G N -0.220 108.479 108.800 -0.168 0.000 2.641 188 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.211 188 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.211 188 G C 1.604 176.454 174.900 -0.083 0.000 1.190 188 G CA 0.814 45.844 45.100 -0.117 0.000 0.842 188 G HN 0.302 nan 8.290 nan 0.000 0.585 189 S N -0.691 114.923 115.700 -0.144 0.000 2.503 189 S HA 0.354 4.824 4.470 -0.001 0.000 0.215 189 S C 1.876 176.415 174.600 -0.102 0.000 1.003 189 S CA 1.122 59.269 58.200 -0.089 0.000 0.910 189 S CB 0.211 63.340 63.200 -0.118 0.000 0.790 189 S HN 1.598 nan 8.310 nan 0.000 0.514 190 G N 1.443 110.140 108.800 -0.172 0.000 2.168 190 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.257 190 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.257 190 G C 0.729 175.574 174.900 -0.090 0.000 0.997 190 G CA 0.608 45.604 45.100 -0.173 0.000 0.708 190 G HN 1.464 nan 8.290 nan 0.000 0.520 191 V N -3.357 116.502 119.914 -0.092 0.000 3.573 191 V HA 0.369 4.488 4.120 -0.001 0.000 0.270 191 V C 0.882 177.098 176.094 0.204 0.000 1.221 191 V CA 1.005 63.342 62.300 0.061 0.000 1.163 191 V CB -0.535 31.291 31.823 0.005 0.000 0.847 191 V HN 0.578 nan 8.190 nan 0.000 0.468 192 H N -0.325 118.539 119.070 -0.344 0.000 2.797 192 H HA 0.756 5.311 4.556 -0.001 0.000 0.372 192 H C 0.137 174.567 175.328 -1.495 0.000 1.168 192 H CA -0.727 54.932 56.048 -0.647 0.000 1.163 192 H CB 2.125 31.639 29.762 -0.413 0.000 1.778 192 H HN 0.409 nan 8.280 nan 0.000 0.551 193 A N 2.201 123.704 122.820 -2.195 0.000 2.520 193 A HA 0.056 4.376 4.320 -0.001 0.000 0.235 193 A C -1.613 175.300 177.584 -1.118 0.000 1.065 193 A CA -0.872 49.980 52.037 -1.976 0.000 0.764 193 A CB -0.110 17.621 19.000 -2.115 0.000 1.002 193 A HN 0.585 nan 8.150 nan 0.000 0.502 194 P HA 0.080 nan 4.420 nan 0.000 0.245 194 P C 0.777 177.764 177.300 -0.522 0.000 1.212 194 P CA 1.070 63.765 63.100 -0.675 0.000 0.774 194 P CB 0.111 31.534 31.700 -0.462 0.000 0.999 195 G N 0.355 108.771 108.800 -0.641 0.000 2.149 195 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.235 195 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.235 195 G C -0.006 174.786 174.900 -0.180 0.000 1.018 195 G CA -0.459 44.490 45.100 -0.252 0.000 0.728 195 G HN 0.345 nan 8.290 nan 0.000 0.508 196 R N -0.125 120.214 120.500 -0.268 0.000 2.532 196 R HA 0.691 5.030 4.340 -0.001 0.000 0.272 196 R C 0.314 176.564 176.300 -0.083 0.000 1.032 196 R CA 0.270 56.296 56.100 -0.124 0.000 1.089 196 R CB 0.957 31.235 30.300 -0.037 0.000 1.098 196 R HN 0.380 nan 8.270 nan 0.000 0.526 197 T N -1.321 113.223 114.554 -0.016 0.000 3.068 197 T HA 0.298 4.647 4.350 -0.001 0.000 0.364 197 T C -1.095 173.628 174.700 0.038 0.000 1.161 197 T CA -0.875 61.244 62.100 0.032 0.000 1.155 197 T CB 0.528 69.472 68.868 0.126 0.000 1.060 197 T HN 0.491 nan 8.240 nan 0.000 0.513 198 D N 3.781 124.176 120.400 -0.007 0.000 2.738 198 D HA 0.235 4.874 4.640 -0.001 0.000 0.218 198 D C -2.114 174.140 176.300 -0.077 0.000 1.345 198 D CA -1.783 52.192 54.000 -0.042 0.000 0.943 198 D CB 3.109 43.876 40.800 -0.056 0.000 1.514 198 D HN 0.174 nan 8.370 nan 0.000 0.585 199 P HA -0.141 nan 4.420 nan 0.000 0.215 199 P C 1.602 178.817 177.300 -0.142 0.000 1.157 199 P CA 0.703 63.761 63.100 -0.069 0.000 0.868 199 P CB 0.588 32.263 31.700 -0.041 0.000 0.788 200 V N 0.729 120.540 119.914 -0.171 0.000 2.427 200 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 200 V C 2.919 178.788 176.094 -0.375 0.000 1.051 200 V CA 2.052 64.196 62.300 -0.260 0.000 1.048 200 V CB -1.705 29.998 31.823 -0.199 0.000 0.666 200 V HN 0.107 nan 8.190 nan 0.000 0.456 201 A N 0.147 122.790 122.820 -0.295 0.000 1.908 201 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 201 A C 2.427 179.744 177.584 -0.444 0.000 1.181 201 A CA 2.145 53.974 52.037 -0.347 0.000 0.627 201 A CB -0.764 18.114 19.000 -0.203 0.000 0.818 201 A HN 0.570 nan 8.150 nan 0.000 0.445 202 A N -0.441 122.167 122.820 -0.354 0.000 1.933 202 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 202 A C 2.141 179.337 177.584 -0.647 0.000 1.175 202 A CA 1.476 53.223 52.037 -0.483 0.000 0.628 202 A CB -0.522 18.256 19.000 -0.369 0.000 0.814 202 A HN 0.477 nan 8.150 nan 0.000 0.444 203 L N -1.346 119.585 121.223 -0.486 0.000 2.156 203 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 203 L C 2.796 179.295 176.870 -0.618 0.000 1.095 203 L CA 0.940 55.503 54.840 -0.461 0.000 0.770 203 L CB -0.385 41.360 42.059 -0.523 0.000 0.914 203 L HN 0.333 nan 8.230 nan 0.000 0.439 204 R N 0.091 120.030 120.500 -0.936 0.000 2.075 204 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 204 R C 2.484 178.383 176.300 -0.668 0.000 1.126 204 R CA 1.233 56.589 56.100 -1.240 0.000 0.963 204 R CB -0.491 29.113 30.300 -1.159 0.000 0.858 204 R HN 0.309 nan 8.270 nan 0.000 0.435 205 A N 1.504 124.006 122.820 -0.531 0.000 1.908 205 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 205 A C 2.401 179.842 177.584 -0.237 0.000 1.181 205 A CA 1.777 53.602 52.037 -0.354 0.000 0.627 205 A CB -0.722 17.933 19.000 -0.575 0.000 0.818 205 A HN 0.400 nan 8.150 nan 0.000 0.445 206 A N -0.797 121.857 122.820 -0.278 0.000 1.865 206 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 206 A C 2.063 179.759 177.584 0.187 0.000 1.191 206 A CA 2.259 54.291 52.037 -0.008 0.000 0.623 206 A CB -0.994 17.954 19.000 -0.086 0.000 0.826 206 A HN 0.784 nan 8.150 nan 0.000 0.444 207 H N -0.759 118.377 119.070 0.111 0.000 2.352 207 H HA -0.167 4.388 4.556 -0.001 0.000 0.299 207 H C 1.831 177.293 175.328 0.224 0.000 1.097 207 H CA 2.334 58.556 56.048 0.291 0.000 1.311 207 H CB -0.500 29.469 29.762 0.345 0.000 1.377 207 H HN 0.752 nan 8.280 nan 0.000 0.504 208 H N -0.904 118.197 119.070 0.052 0.000 2.491 208 H HA -0.004 4.551 4.556 -0.001 0.000 0.290 208 H C 2.171 177.561 175.328 0.102 0.000 1.050 208 H CA 0.718 56.806 56.048 0.066 0.000 1.309 208 H CB 0.262 30.137 29.762 0.189 0.000 1.392 208 H HN 0.292 nan 8.280 nan 0.000 0.554 209 L N 0.158 121.407 121.223 0.043 0.000 2.131 209 L HA -0.135 4.205 4.340 -0.001 0.000 0.206 209 L C 2.087 178.957 176.870 0.001 0.000 1.087 209 L CA 0.504 55.193 54.840 -0.252 0.000 0.767 209 L CB -0.144 41.648 42.059 -0.444 0.000 0.917 209 L HN 0.319 nan 8.230 nan 0.000 0.441 210 N N 0.138 118.905 118.700 0.112 0.000 2.084 210 N HA -0.189 4.551 4.740 -0.001 0.000 0.190 210 N C 1.790 177.379 175.510 0.132 0.000 1.030 210 N CA 1.235 54.375 53.050 0.150 0.000 0.849 210 N CB -0.302 38.278 38.487 0.155 0.000 1.012 210 N HN 0.140 nan 8.380 nan 0.000 0.423 211 L N 1.041 122.283 121.223 0.032 0.000 2.017 211 L HA 0.015 4.354 4.340 -0.001 0.000 0.208 211 L C 2.109 179.086 176.870 0.178 0.000 1.073 211 L CA 1.892 56.776 54.840 0.072 0.000 0.745 211 L CB -1.192 40.890 42.059 0.038 0.000 0.894 211 L HN 0.145 nan 8.230 nan 0.000 0.432 212 G N -1.766 107.194 108.800 0.268 0.000 2.446 212 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.217 212 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.217 212 G C 1.544 176.723 174.900 0.465 0.000 1.168 212 G CA 1.120 46.489 45.100 0.447 0.000 0.771 212 G HN 0.668 nan 8.290 nan 0.000 0.551 213 H N 0.712 119.933 119.070 0.251 0.000 2.289 213 H HA -0.030 4.526 4.556 -0.001 0.000 0.296 213 H C 2.663 178.064 175.328 0.121 0.000 1.091 213 H CA 2.452 58.623 56.048 0.205 0.000 1.274 213 H CB -0.754 29.052 29.762 0.074 0.000 1.364 213 H HN 0.215 nan 8.280 nan 0.000 0.490 214 G N 0.777 109.555 108.800 -0.037 0.000 2.459 214 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 214 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 214 G C 1.837 176.663 174.900 -0.123 0.000 1.183 214 G CA 1.104 46.133 45.100 -0.118 0.000 0.776 214 G HN 0.447 nan 8.290 nan 0.000 0.552 215 L N 0.699 121.902 121.223 -0.032 0.000 2.079 215 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 215 L C 3.404 180.186 176.870 -0.147 0.000 1.081 215 L CA 1.008 55.815 54.840 -0.056 0.000 0.752 215 L CB -0.408 41.655 42.059 0.006 0.000 0.896 215 L HN 0.335 nan 8.230 nan 0.000 0.433 216 A N -0.306 122.410 122.820 -0.174 0.000 1.873 216 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 216 A C 2.315 179.712 177.584 -0.311 0.000 1.186 216 A CA 1.593 53.438 52.037 -0.321 0.000 0.616 216 A CB -0.804 17.992 19.000 -0.340 0.000 0.823 216 A HN 0.168 nan 8.150 nan 0.000 0.442 217 V N 0.001 119.724 119.914 -0.319 0.000 2.392 217 V HA -0.320 3.799 4.120 -0.001 0.000 0.249 217 V C 2.656 178.608 176.094 -0.236 0.000 1.059 217 V CA 2.267 64.388 62.300 -0.299 0.000 1.051 217 V CB -0.845 30.766 31.823 -0.354 0.000 0.658 217 V HN 0.649 nan 8.190 nan 0.000 0.455 218 Q N -0.554 119.123 119.800 -0.206 0.000 2.050 218 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 218 Q C 2.380 178.273 176.000 -0.178 0.000 0.980 218 Q CA 1.877 57.583 55.803 -0.161 0.000 0.840 218 Q CB -0.283 28.381 28.738 -0.123 0.000 0.898 218 Q HN 0.679 nan 8.270 nan 0.000 0.424 219 A N 0.287 122.979 122.820 -0.213 0.000 1.930 219 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 219 A C 1.979 179.389 177.584 -0.289 0.000 1.175 219 A CA 0.872 52.767 52.037 -0.237 0.000 0.627 219 A CB -0.502 18.335 19.000 -0.272 0.000 0.815 219 A HN 0.331 nan 8.150 nan 0.000 0.443 220 L N -1.205 119.814 121.223 -0.341 0.000 2.005 220 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 220 L C 2.873 179.562 176.870 -0.301 0.000 1.072 220 L CA 1.058 55.648 54.840 -0.417 0.000 0.744 220 L CB -0.502 41.286 42.059 -0.452 0.000 0.895 220 L HN 0.297 nan 8.230 nan 0.000 0.433 221 R N -0.037 120.328 120.500 -0.225 0.000 2.103 221 R HA -0.223 4.116 4.340 -0.001 0.000 0.242 221 R C 2.019 178.233 176.300 -0.143 0.000 1.142 221 R CA 2.071 58.075 56.100 -0.160 0.000 0.960 221 R CB -0.896 29.324 30.300 -0.133 0.000 0.858 221 R HN 0.392 nan 8.270 nan 0.000 0.439 222 D N -0.252 120.057 120.400 -0.152 0.000 2.183 222 D HA -0.027 4.613 4.640 -0.001 0.000 0.203 222 D C 1.794 178.016 176.300 -0.130 0.000 0.969 222 D CA 0.779 54.703 54.000 -0.126 0.000 0.842 222 D CB 0.225 40.953 40.800 -0.121 0.000 0.957 222 D HN 0.406 nan 8.370 nan 0.000 0.484 223 R N -1.025 119.372 120.500 -0.173 0.000 2.308 223 R HA 0.326 4.665 4.340 -0.001 0.000 0.202 223 R C 0.623 176.823 176.300 -0.167 0.000 0.898 223 R CA -0.142 55.858 56.100 -0.166 0.000 1.046 223 R CB 0.497 30.679 30.300 -0.197 0.000 1.026 223 R HN 0.310 nan 8.270 nan 0.000 0.512 224 L N 1.978 123.084 121.223 -0.194 0.000 2.399 224 L HA 0.383 4.723 4.340 -0.001 0.000 0.265 224 L C -2.007 174.814 176.870 -0.081 0.000 1.089 224 L CA -2.254 52.491 54.840 -0.159 0.000 0.802 224 L CB 0.461 42.382 42.059 -0.231 0.000 1.180 224 L HN -0.273 nan 8.230 nan 0.000 0.454 225 P HA -0.018 nan 4.420 nan 0.000 0.270 225 P C -0.010 177.284 177.300 -0.011 0.000 1.227 225 P CA -0.079 63.015 63.100 -0.009 0.000 0.788 225 P CB 0.600 32.312 31.700 0.020 0.000 0.926 226 A N 1.800 124.617 122.820 -0.006 0.000 2.216 226 A HA -0.129 4.190 4.320 -0.001 0.000 0.214 226 A C 1.301 178.892 177.584 0.012 0.000 1.160 226 A CA 1.575 53.609 52.037 -0.004 0.000 0.725 226 A CB -0.854 18.144 19.000 -0.004 0.000 0.784 226 A HN 0.675 nan 8.150 nan 0.000 0.472 227 D N -0.772 119.643 120.400 0.026 0.000 2.398 227 D HA 0.352 4.991 4.640 -0.001 0.000 0.210 227 D C 0.596 176.935 176.300 0.065 0.000 1.094 227 D CA 0.487 54.512 54.000 0.042 0.000 0.839 227 D CB -0.364 40.461 40.800 0.043 0.000 0.963 227 D HN 0.268 nan 8.370 nan 0.000 0.506 228 A N 0.553 123.414 122.820 0.069 0.000 2.386 228 A HA 0.331 4.651 4.320 -0.001 0.000 0.248 228 A C 0.151 177.810 177.584 0.125 0.000 1.082 228 A CA -0.272 51.837 52.037 0.119 0.000 0.789 228 A CB 0.372 19.438 19.000 0.111 0.000 1.025 228 A HN 0.204 nan 8.150 nan 0.000 0.490 229 Q N 0.216 120.134 119.800 0.197 0.000 2.307 229 Q HA 0.445 4.784 4.340 -0.001 0.000 0.262 229 Q C -1.293 174.837 176.000 0.216 0.000 0.961 229 Q CA -0.463 55.472 55.803 0.221 0.000 0.882 229 Q CB 1.752 30.688 28.738 0.330 0.000 1.264 229 Q HN 0.700 nan 8.270 nan 0.000 0.446 230 C N 1.477 120.824 119.300 0.078 0.000 2.411 230 C HA 0.844 5.303 4.460 -0.001 0.000 0.330 230 C C 0.383 175.249 174.990 -0.207 0.000 1.224 230 C CA -0.234 58.776 59.018 -0.013 0.000 1.770 230 C CB 1.447 29.149 27.740 -0.063 0.000 2.297 230 C HN 0.920 nan 8.230 nan 0.000 0.507 231 S N 0.773 116.319 115.700 -0.256 0.000 2.727 231 S HA 0.812 5.281 4.470 -0.001 0.000 0.278 231 S C -1.839 172.656 174.600 -0.175 0.000 1.186 231 S CA -0.390 57.526 58.200 -0.473 0.000 0.836 231 S CB 1.462 63.839 63.200 -1.371 0.000 1.186 231 S HN 0.976 nan 8.310 nan 0.000 0.499 232 V N 1.214 120.997 119.914 -0.217 0.000 2.925 232 V HA 0.759 4.879 4.120 -0.001 0.000 0.311 232 V C -1.032 174.962 176.094 -0.168 0.000 1.104 232 V CA -0.117 62.099 62.300 -0.140 0.000 0.954 232 V CB 2.148 33.801 31.823 -0.284 0.000 1.022 232 V HN 0.952 nan 8.190 nan 0.000 0.427 233 T N 7.647 122.124 114.554 -0.127 0.000 2.756 233 T HA 0.606 4.955 4.350 -0.001 0.000 0.290 233 T C -0.598 174.040 174.700 -0.103 0.000 0.985 233 T CA -0.099 61.942 62.100 -0.098 0.000 0.955 233 T CB 0.371 69.183 68.868 -0.093 0.000 0.930 233 T HN 0.498 nan 8.240 nan 0.000 0.451 234 L N 4.625 125.809 121.223 -0.066 0.000 2.341 234 L HA 0.507 4.846 4.340 -0.001 0.000 0.278 234 L C 0.425 177.319 176.870 0.039 0.000 1.005 234 L CA -1.197 53.620 54.840 -0.037 0.000 0.818 234 L CB 1.345 43.389 42.059 -0.026 0.000 1.259 234 L HN 0.621 nan 8.230 nan 0.000 0.418 235 N N 4.353 123.100 118.700 0.079 0.000 2.663 235 N HA 0.110 4.849 4.740 -0.001 0.000 0.250 235 N C -0.503 175.105 175.510 0.164 0.000 1.129 235 N CA -0.428 52.684 53.050 0.105 0.000 0.995 235 N CB 0.761 39.314 38.487 0.110 0.000 1.324 235 N HN 0.389 nan 8.380 nan 0.000 0.512 236 I N 3.002 123.670 120.570 0.163 0.000 2.483 236 I HA -0.022 4.147 4.170 -0.001 0.000 0.291 236 I C 0.398 176.652 176.117 0.229 0.000 1.112 236 I CA -0.301 61.127 61.300 0.213 0.000 1.350 236 I CB -0.992 37.121 38.000 0.188 0.000 1.419 236 I HN 0.297 nan 8.210 nan 0.000 0.523 237 H N 4.836 123.948 119.070 0.070 0.000 2.955 237 H HA 0.068 4.624 4.556 -0.001 0.000 0.290 237 H C 0.155 175.566 175.328 0.139 0.000 1.047 237 H CA 0.135 56.219 56.048 0.060 0.000 1.484 237 H CB -0.080 29.651 29.762 -0.051 0.000 1.501 237 H HN 0.352 nan 8.280 nan 0.000 0.521 238 H N 4.110 123.291 119.070 0.185 0.000 2.872 238 H HA 0.280 4.835 4.556 -0.001 0.000 0.273 238 H C -0.867 174.535 175.328 0.124 0.000 1.205 238 H CA -0.631 55.510 56.048 0.154 0.000 1.342 238 H CB -0.418 29.452 29.762 0.179 0.000 1.469 238 H HN 0.326 nan 8.280 nan 0.000 0.487 239 V N 6.633 126.409 119.914 -0.230 0.000 2.461 239 V HA 0.409 4.529 4.120 -0.001 0.000 0.275 239 V C 0.503 176.422 176.094 -0.292 0.000 1.047 239 V CA -0.468 61.713 62.300 -0.199 0.000 0.955 239 V CB 0.927 32.663 31.823 -0.144 0.000 0.988 239 V HN 0.748 nan 8.190 nan 0.000 0.471 240 R N 5.242 125.638 120.500 -0.173 0.000 2.807 240 R HA 0.577 4.916 4.340 -0.001 0.000 0.276 240 R C -2.837 173.417 176.300 -0.076 0.000 0.979 240 R CA -1.829 54.201 56.100 -0.117 0.000 0.928 240 R CB 2.869 33.144 30.300 -0.041 0.000 1.191 240 R HN 0.471 nan 8.270 nan 0.000 0.471 241 P HA 0.097 nan 4.420 nan 0.000 0.292 241 P C 0.232 177.516 177.300 -0.027 0.000 1.283 241 P CA -0.484 62.584 63.100 -0.054 0.000 0.835 241 P CB 1.323 32.989 31.700 -0.057 0.000 1.017 242 L N 1.678 122.887 121.223 -0.022 0.000 2.083 242 L HA -0.056 4.283 4.340 -0.001 0.000 0.209 242 L C 1.164 178.001 176.870 -0.055 0.000 1.083 242 L CA 2.217 57.028 54.840 -0.049 0.000 0.752 242 L CB -0.175 41.803 42.059 -0.135 0.000 0.899 242 L HN 0.592 nan 8.230 nan 0.000 0.433 243 T N -6.737 107.788 114.554 -0.047 0.000 2.716 243 T HA 0.167 4.516 4.350 -0.001 0.000 0.286 243 T C 0.433 175.115 174.700 -0.030 0.000 1.052 243 T CA -0.642 61.435 62.100 -0.038 0.000 1.024 243 T CB 1.382 70.225 68.868 -0.042 0.000 1.349 243 T HN -0.104 nan 8.240 nan 0.000 0.525 244 D N 0.649 121.035 120.400 -0.024 0.000 2.349 244 D HA 0.204 4.843 4.640 -0.001 0.000 0.215 244 D C 1.393 177.679 176.300 -0.024 0.000 1.016 244 D CA 0.616 54.603 54.000 -0.021 0.000 0.870 244 D CB -0.398 40.392 40.800 -0.015 0.000 0.917 244 D HN 0.924 nan 8.370 nan 0.000 0.524 245 S N 0.475 116.160 115.700 -0.026 0.000 2.558 245 S HA 0.030 4.499 4.470 -0.001 0.000 0.297 245 S C 1.219 175.802 174.600 -0.028 0.000 1.283 245 S CA 0.936 59.120 58.200 -0.026 0.000 1.044 245 S CB -0.014 63.170 63.200 -0.027 0.000 0.789 245 S HN 0.355 nan 8.310 nan 0.000 0.500 246 D N 1.103 121.488 120.400 -0.025 0.000 2.224 246 D HA 0.293 4.932 4.640 -0.001 0.000 0.205 246 D C 2.156 178.437 176.300 -0.033 0.000 0.965 246 D CA 1.927 55.911 54.000 -0.027 0.000 0.852 246 D CB -0.569 nan 40.800 nan 0.000 0.947 246 D HN 1.018 nan 8.370 nan 0.000 0.494 247 A N 0.857 123.657 122.820 -0.033 0.000 1.929 247 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 247 A C 1.919 179.472 177.584 -0.052 0.000 1.176 247 A CA 1.876 53.890 52.037 -0.038 0.000 0.628 247 A CB -0.215 18.766 19.000 -0.032 0.000 0.816 247 A HN 0.331 nan 8.150 nan 0.000 0.444 248 D N 0.017 120.386 120.400 -0.051 0.000 2.264 248 D HA 0.036 4.676 4.640 -0.001 0.000 0.208 248 D C 2.025 178.281 176.300 -0.074 0.000 0.966 248 D CA 1.207 55.168 54.000 -0.064 0.000 0.864 248 D CB -0.175 40.594 40.800 -0.051 0.000 0.933 248 D HN 0.439 nan 8.370 nan 0.000 0.499 249 A N 0.408 123.193 122.820 -0.060 0.000 1.930 249 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 249 A C 1.918 179.462 177.584 -0.066 0.000 1.176 249 A CA 1.467 53.469 52.037 -0.059 0.000 0.632 249 A CB -0.357 18.616 19.000 -0.044 0.000 0.819 249 A HN 0.130 nan 8.150 nan 0.000 0.445 250 D N 0.041 120.404 120.400 -0.062 0.000 2.117 250 D HA -0.026 4.613 4.640 -0.001 0.000 0.198 250 D C 2.013 178.262 176.300 -0.086 0.000 0.982 250 D CA 1.535 55.498 54.000 -0.062 0.000 0.828 250 D CB -0.166 40.604 40.800 -0.051 0.000 0.967 250 D HN 0.307 nan 8.370 nan 0.000 0.464 251 A N -0.054 122.700 122.820 -0.109 0.000 1.883 251 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 251 A C 2.539 180.007 177.584 -0.194 0.000 1.186 251 A CA 1.682 53.619 52.037 -0.166 0.000 0.624 251 A CB -0.987 17.896 19.000 -0.194 0.000 0.822 251 A HN 0.218 nan 8.150 nan 0.000 0.444 252 V N 0.162 119.980 119.914 -0.161 0.000 2.332 252 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 252 V C 2.694 178.712 176.094 -0.127 0.000 1.055 252 V CA 2.417 64.623 62.300 -0.157 0.000 1.038 252 V CB -0.794 30.957 31.823 -0.121 0.000 0.651 252 V HN 0.695 nan 8.190 nan 0.000 0.450 253 R N -0.100 120.343 120.500 -0.095 0.000 2.073 253 R HA -0.189 4.150 4.340 -0.001 0.000 0.234 253 R C 2.537 178.801 176.300 -0.062 0.000 1.134 253 R CA 1.837 57.898 56.100 -0.066 0.000 0.952 253 R CB -0.221 30.049 30.300 -0.050 0.000 0.850 253 R HN 0.414 nan 8.270 nan 0.000 0.433 254 R N 0.056 120.510 120.500 -0.077 0.000 2.080 254 R HA -0.121 4.218 4.340 -0.001 0.000 0.236 254 R C 2.296 178.557 176.300 -0.064 0.000 1.137 254 R CA 1.743 57.809 56.100 -0.058 0.000 0.943 254 R CB -0.325 29.932 30.300 -0.073 0.000 0.846 254 R HN 0.248 nan 8.270 nan 0.000 0.431 255 I N 0.832 121.303 120.570 -0.165 0.000 2.394 255 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 255 I C 1.888 177.937 176.117 -0.113 0.000 1.136 255 I CA 1.440 62.594 61.300 -0.244 0.000 1.425 255 I CB -1.142 36.567 38.000 -0.486 0.000 1.079 255 I HN 0.186 nan 8.210 nan 0.000 0.425 256 D N 0.938 121.290 120.400 -0.080 0.000 2.144 256 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 256 D C 2.206 178.524 176.300 0.031 0.000 0.978 256 D CA 1.328 55.317 54.000 -0.018 0.000 0.833 256 D CB 0.258 41.045 40.800 -0.022 0.000 0.961 256 D HN 0.243 nan 8.370 nan 0.000 0.470 257 A N -0.112 122.725 122.820 0.028 0.000 1.898 257 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 257 A C 2.309 179.945 177.584 0.087 0.000 1.181 257 A CA 0.829 52.898 52.037 0.053 0.000 0.620 257 A CB -0.682 18.341 19.000 0.040 0.000 0.819 257 A HN 0.350 nan 8.150 nan 0.000 0.442 258 L N -1.106 120.184 121.223 0.111 0.000 2.131 258 L HA -0.077 4.262 4.340 -0.001 0.000 0.206 258 L C 2.991 179.969 176.870 0.179 0.000 1.087 258 L CA 0.939 55.865 54.840 0.142 0.000 0.767 258 L CB -0.327 41.889 42.059 0.262 0.000 0.917 258 L HN 0.427 nan 8.230 nan 0.000 0.441 259 A N -0.209 122.710 122.820 0.165 0.000 1.935 259 A HA -0.073 4.247 4.320 -0.001 0.000 0.214 259 A C 1.892 179.535 177.584 0.099 0.000 1.178 259 A CA 1.304 53.252 52.037 -0.148 0.000 0.640 259 A CB -0.122 18.620 19.000 -0.430 0.000 0.825 259 A HN 0.433 nan 8.150 nan 0.000 0.447 260 N N -1.244 117.552 118.700 0.160 0.000 2.672 260 N HA 0.047 4.786 4.740 -0.001 0.000 0.229 260 N C 1.596 177.242 175.510 0.227 0.000 1.043 260 N CA 0.354 53.549 53.050 0.242 0.000 0.932 260 N CB -0.250 38.353 38.487 0.193 0.000 1.500 260 N HN 0.315 nan 8.380 nan 0.000 0.445 261 R N 1.059 121.646 120.500 0.145 0.000 2.237 261 R HA 0.047 4.386 4.340 -0.001 0.000 0.219 261 R C 1.869 178.204 176.300 0.058 0.000 1.080 261 R CA 0.376 56.541 56.100 0.107 0.000 0.995 261 R CB -0.220 30.126 30.300 0.077 0.000 0.875 261 R HN 0.006 nan 8.270 nan 0.000 0.462 262 V N 0.388 120.316 119.914 0.024 0.000 2.913 262 V HA -0.168 3.952 4.120 -0.001 0.000 0.260 262 V C 0.933 176.878 176.094 -0.248 0.000 1.098 262 V CA 1.641 63.919 62.300 -0.037 0.000 1.121 262 V CB -0.213 31.566 31.823 -0.074 0.000 0.714 262 V HN 0.143 nan 8.190 nan 0.000 0.487 263 F N 0.176 120.220 119.950 0.156 0.000 2.537 263 F HA 0.115 4.641 4.527 -0.001 0.000 0.277 263 F C 2.641 178.409 175.800 -0.053 0.000 1.013 263 F CA 1.203 59.232 58.000 0.049 0.000 1.332 263 F CB -1.118 37.920 39.000 0.064 0.000 1.108 263 F HN 0.205 nan 8.300 nan 0.000 0.679 264 T N -1.882 112.763 114.554 0.151 0.000 2.867 264 T HA -0.019 4.330 4.350 -0.001 0.000 0.268 264 T C 2.304 176.999 174.700 -0.009 0.000 1.057 264 T CA 1.203 63.318 62.100 0.024 0.000 1.136 264 T CB -1.153 67.774 68.868 0.099 0.000 0.874 264 T HN 0.247 nan 8.240 nan 0.000 0.466 265 G N 2.883 111.672 108.800 -0.019 0.000 2.511 265 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.216 265 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.216 265 G C -0.591 174.174 174.900 -0.224 0.000 1.218 265 G CA 0.935 45.972 45.100 -0.104 0.000 0.788 265 G HN 0.456 nan 8.290 nan 0.000 0.560 266 P HA 0.013 nan 4.420 nan 0.000 0.215 266 P C 2.274 179.484 177.300 -0.150 0.000 1.157 266 P CA 1.166 64.071 63.100 -0.325 0.000 0.859 266 P CB -0.081 31.340 31.700 -0.465 0.000 0.786 267 M N -1.641 117.909 119.600 -0.084 0.000 2.132 267 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 267 M C 1.678 177.970 176.300 -0.013 0.000 1.065 267 M CA 1.810 57.104 55.300 -0.010 0.000 1.122 267 M CB -0.644 31.878 32.600 -0.129 0.000 1.365 267 M HN -0.087 nan 8.290 nan 0.000 0.411 268 L N -1.561 119.573 121.223 -0.148 0.000 2.638 268 L HA 0.066 4.405 4.340 -0.001 0.000 0.232 268 L C 1.569 178.264 176.870 -0.292 0.000 1.099 268 L CA 0.208 54.952 54.840 -0.159 0.000 0.883 268 L CB 0.052 41.907 42.059 -0.340 0.000 1.136 268 L HN 0.310 nan 8.230 nan 0.000 0.492 269 Q N -0.396 119.145 119.800 -0.432 0.000 2.157 269 Q HA 0.239 4.578 4.340 -0.001 0.000 0.235 269 Q C 1.016 176.680 176.000 -0.560 0.000 0.803 269 Q CA 0.491 56.034 55.803 -0.434 0.000 0.967 269 Q CB 1.640 30.308 28.738 -0.118 0.000 1.150 269 Q HN 0.374 nan 8.270 nan 0.000 0.482 270 G N 1.520 109.964 108.800 -0.595 0.000 2.198 270 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.260 270 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.260 270 G C -0.005 174.804 174.900 -0.151 0.000 1.025 270 G CA 0.366 45.318 45.100 -0.247 0.000 0.769 270 G HN 0.595 nan 8.290 nan 0.000 0.507 271 A N -1.362 121.328 122.820 -0.216 0.000 2.577 271 A HA 0.671 4.991 4.320 -0.001 0.000 0.297 271 A C -0.677 176.752 177.584 -0.258 0.000 1.060 271 A CA -0.782 51.145 52.037 -0.182 0.000 0.697 271 A CB 0.758 19.698 19.000 -0.100 0.000 1.281 271 A HN 0.796 nan 8.150 nan 0.000 0.402 272 Y N 1.498 121.692 120.300 -0.177 0.000 2.346 272 Y HA 0.396 4.946 4.550 -0.001 0.000 0.330 272 Y C -1.777 173.990 175.900 -0.221 0.000 1.178 272 Y CA -0.953 56.993 58.100 -0.256 0.000 1.331 272 Y CB 0.461 38.611 38.460 -0.517 0.000 1.253 272 Y HN 0.455 nan 8.280 nan 0.000 0.529 273 P HA 0.073 nan 4.420 nan 0.000 0.268 273 P C 0.582 177.839 177.300 -0.073 0.000 1.204 273 P CA 0.570 63.644 63.100 -0.042 0.000 0.768 273 P CB 0.756 32.446 31.700 -0.017 0.000 0.842 274 E N 3.212 123.371 120.200 -0.068 0.000 2.085 274 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 274 E C 1.418 177.980 176.600 -0.064 0.000 0.994 274 E CA 1.922 58.276 56.400 -0.077 0.000 0.801 274 E CB -1.371 28.295 29.700 -0.056 0.000 0.743 274 E HN 0.736 nan 8.360 nan 0.000 0.453 275 D N 0.481 120.856 120.400 -0.041 0.000 2.149 275 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 275 D C 2.059 178.351 176.300 -0.013 0.000 0.990 275 D CA 1.554 55.540 54.000 -0.024 0.000 0.839 275 D CB -0.595 40.194 40.800 -0.018 0.000 0.948 275 D HN 0.419 nan 8.370 nan 0.000 0.460 276 L N 1.002 122.213 121.223 -0.020 0.000 2.017 276 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 276 L C 2.444 179.320 176.870 0.010 0.000 1.073 276 L CA 1.268 56.114 54.840 0.011 0.000 0.745 276 L CB -0.609 41.451 42.059 0.002 0.000 0.894 276 L HN -0.066 nan 8.230 nan 0.000 0.432 277 V N 0.446 120.283 119.914 -0.129 0.000 2.332 277 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 277 V C 3.074 179.182 176.094 0.023 0.000 1.055 277 V CA 2.478 64.684 62.300 -0.156 0.000 1.038 277 V CB -1.534 30.112 31.823 -0.296 0.000 0.651 277 V HN 0.645 nan 8.190 nan 0.000 0.450 278 K N -0.063 120.336 120.400 -0.002 0.000 2.026 278 K HA -0.256 4.064 4.320 -0.001 0.000 0.208 278 K C 1.809 178.436 176.600 0.046 0.000 1.048 278 K CA 1.927 58.225 56.287 0.018 0.000 0.929 278 K CB -1.036 31.463 32.500 -0.002 0.000 0.713 278 K HN 0.588 nan 8.250 nan 0.000 0.439 279 D N 0.460 120.892 120.400 0.053 0.000 2.218 279 D HA -0.105 4.534 4.640 -0.001 0.000 0.204 279 D C 1.808 178.165 176.300 0.095 0.000 0.976 279 D CA 2.074 56.112 54.000 0.064 0.000 0.853 279 D CB -0.179 40.659 40.800 0.063 0.000 0.939 279 D HN 0.671 nan 8.370 nan 0.000 0.481 280 T N -2.719 111.925 114.554 0.151 0.000 3.105 280 T HA 0.475 4.824 4.350 -0.001 0.000 0.253 280 T C 1.768 176.549 174.700 0.135 0.000 1.047 280 T CA 0.319 62.521 62.100 0.170 0.000 0.944 280 T CB 0.475 69.521 68.868 0.296 0.000 1.016 280 T HN 0.025 nan 8.240 nan 0.000 0.544 281 A N 1.659 124.547 122.820 0.113 0.000 2.024 281 A HA 0.180 4.499 4.320 -0.001 0.000 0.220 281 A C 2.465 180.074 177.584 0.040 0.000 1.164 281 A CA 1.535 53.619 52.037 0.078 0.000 0.643 281 A CB -1.350 17.681 19.000 0.052 0.000 0.806 281 A HN 0.620 nan 8.150 nan 0.000 0.451 282 G N -1.400 107.420 108.800 0.032 0.000 2.511 282 G HA2 0.127 4.087 3.960 -0.001 0.000 0.217 282 G HA3 0.127 4.087 3.960 -0.001 0.000 0.217 282 G C 1.250 176.150 174.900 -0.001 0.000 1.133 282 G CA 0.769 45.877 45.100 0.013 0.000 0.792 282 G HN 0.347 nan 8.290 nan 0.000 0.539 283 L N -0.492 120.729 121.223 -0.002 0.000 2.221 283 L HA 0.354 4.694 4.340 -0.001 0.000 0.202 283 L C 1.182 178.012 176.870 -0.067 0.000 1.074 283 L CA 1.111 55.931 54.840 -0.034 0.000 0.795 283 L CB 0.074 42.112 42.059 -0.035 0.000 0.960 283 L HN 0.191 nan 8.230 nan 0.000 0.458 284 T N -2.742 111.764 114.554 -0.081 0.000 2.802 284 T HA 0.164 4.513 4.350 -0.001 0.000 0.311 284 T C -0.392 174.260 174.700 -0.079 0.000 1.405 284 T CA 0.134 62.154 62.100 -0.133 0.000 1.016 284 T CB 1.270 69.973 68.868 -0.276 0.000 1.352 284 T HN 0.107 nan 8.240 nan 0.000 0.498 285 D N -0.810 119.539 120.400 -0.085 0.000 2.398 285 D HA 0.116 4.755 4.640 -0.001 0.000 0.210 285 D C 0.426 176.729 176.300 0.005 0.000 1.094 285 D CA 0.105 54.108 54.000 0.005 0.000 0.839 285 D CB -0.749 40.036 40.800 -0.026 0.000 0.963 285 D HN 0.866 nan 8.370 nan 0.000 0.506 286 W N 0.787 121.797 121.300 -0.483 0.000 5.121 286 W HA -0.297 4.362 4.660 -0.001 0.000 0.372 286 W C 1.810 177.742 176.519 -0.978 0.000 1.394 286 W CA 0.406 57.113 57.345 -1.063 0.000 0.885 286 W CB -2.812 26.180 29.460 -0.781 0.000 2.520 286 W HN 0.464 nan 8.180 nan 0.000 1.455 287 S N -0.620 114.787 115.700 -0.488 0.000 2.515 287 S HA -0.154 4.316 4.470 -0.001 0.000 0.231 287 S C 1.267 175.734 174.600 -0.222 0.000 0.987 287 S CA 1.135 59.184 58.200 -0.251 0.000 0.936 287 S CB -0.855 62.285 63.200 -0.099 0.000 0.766 287 S HN 0.449 nan 8.310 nan 0.000 0.528 288 F N 1.010 120.915 119.950 -0.074 0.000 2.802 288 F HA 0.462 4.988 4.527 -0.001 0.000 0.300 288 F C 0.323 176.062 175.800 -0.102 0.000 1.168 288 F CA -0.824 57.144 58.000 -0.054 0.000 1.433 288 F CB -0.825 38.120 39.000 -0.091 0.000 1.115 288 F HN -0.049 nan 8.300 nan 0.000 0.582 289 V N 4.382 124.045 119.914 -0.419 0.000 2.338 289 V HA 0.230 4.350 4.120 -0.001 0.000 0.255 289 V C 0.205 176.266 176.094 -0.056 0.000 1.082 289 V CA -0.728 61.332 62.300 -0.399 0.000 0.951 289 V CB -0.492 31.089 31.823 -0.403 0.000 1.102 289 V HN 0.117 nan 8.190 nan 0.000 0.489 290 R N 2.389 122.959 120.500 0.118 0.000 2.594 290 R HA 0.213 4.553 4.340 -0.001 0.000 0.272 290 R C -0.077 176.289 176.300 0.109 0.000 1.074 290 R CA -0.699 55.471 56.100 0.115 0.000 1.105 290 R CB 0.234 30.628 30.300 0.156 0.000 1.008 290 R HN 0.524 nan 8.270 nan 0.000 0.472 291 D N 0.912 121.355 120.400 0.071 0.000 2.451 291 D HA 0.130 4.769 4.640 -0.001 0.000 0.254 291 D C 1.285 177.632 176.300 0.078 0.000 1.204 291 D CA 1.524 55.561 54.000 0.062 0.000 0.896 291 D CB 0.513 41.338 40.800 0.041 0.000 1.136 291 D HN 0.720 nan 8.370 nan 0.000 0.499 292 G N 3.314 112.165 108.800 0.085 0.000 2.232 292 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.226 292 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.226 292 G C 0.972 175.944 174.900 0.119 0.000 0.996 292 G CA 0.136 45.287 45.100 0.086 0.000 0.626 292 G HN 0.441 nan 8.290 nan 0.000 0.509 293 D N 0.633 121.137 120.400 0.173 0.000 2.117 293 D HA 0.002 4.641 4.640 -0.001 0.000 0.197 293 D C 2.702 179.133 176.300 0.219 0.000 0.987 293 D CA 1.181 55.328 54.000 0.246 0.000 0.829 293 D CB -0.246 40.827 40.800 0.455 0.000 0.961 293 D HN 0.488 nan 8.370 nan 0.000 0.460 294 L N 0.158 121.499 121.223 0.198 0.000 2.083 294 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 294 L C 2.551 179.488 176.870 0.112 0.000 1.083 294 L CA 0.868 55.782 54.840 0.123 0.000 0.752 294 L CB -0.220 41.880 42.059 0.068 0.000 0.899 294 L HN -0.026 nan 8.230 nan 0.000 0.433 295 R N 0.465 121.031 120.500 0.110 0.000 2.092 295 R HA -0.123 4.217 4.340 -0.001 0.000 0.231 295 R C 2.263 178.618 176.300 0.092 0.000 1.119 295 R CA 1.096 57.260 56.100 0.106 0.000 0.970 295 R CB -0.094 30.248 30.300 0.070 0.000 0.864 295 R HN 0.314 nan 8.270 nan 0.000 0.440 296 L N 0.071 121.345 121.223 0.086 0.000 2.093 296 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 296 L C 2.607 179.522 176.870 0.075 0.000 1.085 296 L CA 1.141 56.018 54.840 0.062 0.000 0.755 296 L CB -0.441 41.659 42.059 0.067 0.000 0.904 296 L HN 0.279 nan 8.230 nan 0.000 0.435 297 A N -1.631 121.259 122.820 0.116 0.000 2.066 297 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 297 A C 1.455 179.168 177.584 0.214 0.000 1.157 297 A CA 0.590 52.721 52.037 0.157 0.000 0.670 297 A CB -0.799 18.276 19.000 0.125 0.000 0.804 297 A HN 0.493 nan 8.150 nan 0.000 0.453 298 H N 1.034 120.132 119.070 0.046 0.000 2.923 298 H HA 0.217 4.773 4.556 -0.001 0.000 0.251 298 H C -0.614 174.724 175.328 0.018 0.000 1.741 298 H CA -0.563 55.505 56.048 0.032 0.000 1.387 298 H CB -0.118 29.651 29.762 0.012 0.000 1.740 298 H HN 0.325 nan 8.280 nan 0.000 0.544 299 Q N 1.817 121.675 119.800 0.097 0.000 2.257 299 Q HA 0.114 4.454 4.340 -0.001 0.000 0.262 299 Q C -0.225 175.762 176.000 -0.022 0.000 0.997 299 Q CA -0.744 55.030 55.803 -0.048 0.000 0.873 299 Q CB 2.157 30.836 28.738 -0.099 0.000 1.312 299 Q HN 0.290 nan 8.270 nan 0.000 0.450 300 K N 1.799 122.152 120.400 -0.078 0.000 2.412 300 K HA 0.326 4.645 4.320 -0.001 0.000 0.281 300 K C -0.169 176.414 176.600 -0.029 0.000 1.027 300 K CA 0.008 56.270 56.287 -0.042 0.000 0.989 300 K CB -0.494 31.974 32.500 -0.053 0.000 0.935 300 K HN 0.433 nan 8.250 nan 0.000 0.475 301 L N 2.518 123.732 121.223 -0.014 0.000 2.333 301 L HA 0.467 4.806 4.340 -0.001 0.000 0.269 301 L C 1.168 178.023 176.870 -0.026 0.000 1.010 301 L CA -0.732 54.078 54.840 -0.051 0.000 0.818 301 L CB 1.973 43.982 42.059 -0.085 0.000 1.306 301 L HN 0.722 nan 8.230 nan 0.000 0.430 302 D N 1.324 121.709 120.400 -0.025 0.000 2.333 302 D HA 0.087 4.727 4.640 -0.001 0.000 0.208 302 D C -0.360 176.081 176.300 0.234 0.000 0.984 302 D CA 1.140 55.204 54.000 0.108 0.000 0.873 302 D CB 0.591 41.502 40.800 0.185 0.000 0.935 302 D HN 0.341 nan 8.370 nan 0.000 0.521 303 F N -0.967 118.993 119.950 0.017 0.000 2.769 303 F HA 0.392 4.918 4.527 -0.001 0.000 0.313 303 F C -2.254 173.542 175.800 -0.006 0.000 1.146 303 F CA -1.558 56.447 58.000 0.010 0.000 0.934 303 F CB 0.821 39.827 39.000 0.010 0.000 1.283 303 F HN -0.324 nan 8.300 nan 0.000 0.443 304 L N 2.778 124.053 121.223 0.086 0.000 2.295 304 L HA 0.885 5.225 4.340 -0.001 0.000 0.285 304 L C 0.032 176.989 176.870 0.145 0.000 1.035 304 L CA -0.223 54.592 54.840 -0.043 0.000 0.806 304 L CB 1.393 43.417 42.059 -0.059 0.000 1.214 304 L HN 0.982 nan 8.230 nan 0.000 0.426 305 G N 4.887 113.712 108.800 0.042 0.000 2.339 305 G HA2 0.539 4.498 3.960 -0.001 0.000 0.287 305 G HA3 0.539 4.498 3.960 -0.001 0.000 0.287 305 G C -1.138 173.800 174.900 0.063 0.000 1.163 305 G CA -0.366 44.818 45.100 0.140 0.000 0.872 305 G HN 0.528 nan 8.290 nan 0.000 0.464 306 V N 3.158 123.125 119.914 0.089 0.000 2.459 306 V HA 0.346 4.465 4.120 -0.001 0.000 0.295 306 V C -0.016 176.120 176.094 0.070 0.000 1.029 306 V CA -0.993 61.355 62.300 0.081 0.000 0.874 306 V CB 1.534 33.420 31.823 0.105 0.000 0.985 306 V HN 0.772 nan 8.190 nan 0.000 0.438 307 N N 3.109 121.846 118.700 0.063 0.000 2.372 307 N HA 0.636 5.376 4.740 -0.001 0.000 0.291 307 N C -1.741 173.814 175.510 0.074 0.000 1.024 307 N CA -0.550 52.516 53.050 0.027 0.000 0.873 307 N CB 2.133 40.641 38.487 0.035 0.000 1.206 307 N HN 0.755 nan 8.380 nan 0.000 0.486 308 Y N 2.231 122.411 120.300 -0.200 0.000 2.479 308 Y HA 0.287 4.836 4.550 -0.002 0.000 0.338 308 Y C -1.293 174.406 175.900 -0.336 0.000 1.055 308 Y CA -0.416 57.603 58.100 -0.134 0.000 1.023 308 Y CB 0.936 39.396 38.460 0.000 0.000 1.287 308 Y HN 0.589 nan 8.280 nan 0.000 0.447 309 Y N 1.731 121.493 120.300 -0.897 0.000 2.728 309 Y HA 0.421 4.970 4.550 -0.001 0.000 0.267 309 Y C 0.557 176.073 175.900 -0.640 0.000 1.169 309 Y CA 0.377 58.172 58.100 -0.508 0.000 1.168 309 Y CB 1.159 39.452 38.460 -0.278 0.000 1.370 309 Y HN 0.493 nan 8.280 nan 0.000 0.482 310 S N 0.313 115.543 115.700 -0.782 0.000 2.565 310 S HA 0.514 4.984 4.470 -0.001 0.000 0.269 310 S C -3.021 171.479 174.600 -0.166 0.000 1.153 310 S CA -1.314 56.706 58.200 -0.300 0.000 0.835 310 S CB 1.348 64.499 63.200 -0.082 0.000 1.122 310 S HN -0.105 nan 8.310 nan 0.000 0.462 311 P HA 0.453 nan 4.420 nan 0.000 0.282 311 P C -1.052 176.328 177.300 0.133 0.000 1.287 311 P CA -0.292 62.968 63.100 0.266 0.000 0.792 311 P CB 0.546 32.466 31.700 0.367 0.000 1.163 312 T N 0.548 115.184 114.554 0.137 0.000 2.824 312 T HA 0.452 4.801 4.350 -0.001 0.000 0.282 312 T C -0.683 174.076 174.700 0.099 0.000 0.993 312 T CA -0.311 61.871 62.100 0.136 0.000 0.967 312 T CB 0.861 69.823 68.868 0.158 0.000 0.960 312 T HN 0.199 nan 8.240 nan 0.000 0.441 313 L N 5.192 126.495 121.223 0.135 0.000 2.319 313 L HA 0.774 5.114 4.340 -0.001 0.000 0.281 313 L C -0.534 176.365 176.870 0.048 0.000 1.005 313 L CA -0.625 54.276 54.840 0.102 0.000 0.828 313 L CB 1.052 43.212 42.059 0.168 0.000 1.227 313 L HN 0.598 nan 8.230 nan 0.000 0.415 314 V N 1.788 121.657 119.914 -0.074 0.000 3.074 314 V HA 1.046 5.165 4.120 -0.001 0.000 0.314 314 V C -0.391 175.658 176.094 -0.074 0.000 1.117 314 V CA -0.051 62.092 62.300 -0.262 0.000 1.014 314 V CB 1.687 33.151 31.823 -0.597 0.000 1.057 314 V HN 0.914 nan 8.190 nan 0.000 0.438 333 H N 0.089 119.165 119.070 0.011 0.000 3.297 333 H HA 0.302 4.857 4.556 -0.001 0.000 0.254 333 H C 0.513 175.839 175.328 -0.003 0.000 1.192 333 H CA 0.504 56.549 56.048 -0.005 0.000 1.058 333 H CB 0.244 30.006 29.762 0.001 0.000 1.777 333 H HN 0.487 nan 8.280 nan 0.000 0.696 334 S N 2.045 117.811 115.700 0.110 0.000 2.690 334 S HA 0.350 4.819 4.470 -0.001 0.000 0.291 334 S C -1.882 172.706 174.600 -0.020 0.000 1.138 334 S CA -1.356 56.898 58.200 0.090 0.000 1.013 334 S CB 2.831 66.144 63.200 0.189 0.000 1.053 334 S HN -0.049 nan 8.310 nan 0.000 0.539 335 P HA 0.244 nan 4.420 nan 0.000 0.257 335 P C -0.983 175.893 177.300 -0.707 0.000 1.281 335 P CA 0.180 62.968 63.100 -0.519 0.000 0.826 335 P CB -0.427 30.839 31.700 -0.724 0.000 1.237 336 W N 2.336 123.686 121.300 0.084 0.000 1.683 336 W HA 0.316 4.976 4.660 -0.001 0.000 0.295 336 W C -2.316 174.240 176.519 0.061 0.000 0.865 336 W CA -2.535 54.846 57.345 0.060 0.000 2.079 336 W CB 0.300 29.860 29.460 0.168 0.000 2.263 336 W HN -0.112 nan 8.180 nan 0.000 0.427 337 P HA 0.024 nan 4.420 nan 0.000 0.261 337 P C 1.102 178.492 177.300 0.151 0.000 1.183 337 P CA 1.827 65.017 63.100 0.151 0.000 0.761 337 P CB 1.034 32.812 31.700 0.131 0.000 0.785 338 G N 2.880 111.749 108.800 0.114 0.000 2.217 338 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.246 338 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.246 338 G C 0.507 175.463 174.900 0.094 0.000 0.990 338 G CA 0.102 45.259 45.100 0.096 0.000 0.627 338 G HN 0.851 nan 8.290 nan 0.000 0.522 339 A N 0.473 123.371 122.820 0.131 0.000 3.106 339 A HA 0.574 4.893 4.320 -0.001 0.000 0.306 339 A C 1.218 178.856 177.584 0.090 0.000 1.192 339 A CA 0.806 52.898 52.037 0.092 0.000 0.994 339 A CB 0.054 19.109 19.000 0.092 0.000 1.107 339 A HN 0.235 nan 8.150 nan 0.000 0.585 340 D N 0.796 121.245 120.400 0.082 0.000 2.219 340 D HA -0.111 4.529 4.640 -0.001 0.000 0.205 340 D C 2.279 178.601 176.300 0.038 0.000 0.970 340 D CA 1.360 55.406 54.000 0.076 0.000 0.851 340 D CB 0.002 40.838 40.800 0.059 0.000 0.943 340 D HN 0.586 nan 8.370 nan 0.000 0.488 341 R N 1.093 121.599 120.500 0.011 0.000 2.237 341 R HA 0.052 4.391 4.340 -0.001 0.000 0.219 341 R C 1.538 177.813 176.300 -0.041 0.000 1.080 341 R CA 0.581 56.674 56.100 -0.010 0.000 0.995 341 R CB -1.196 29.093 30.300 -0.017 0.000 0.875 341 R HN 0.100 nan 8.270 nan 0.000 0.462 342 V N -0.953 118.916 119.914 -0.075 0.000 3.170 342 V HA 0.781 4.901 4.120 -0.001 0.000 0.309 342 V C 0.377 176.369 176.094 -0.170 0.000 1.071 342 V CA -0.568 61.624 62.300 -0.180 0.000 1.063 342 V CB 1.596 33.227 31.823 -0.320 0.000 1.123 342 V HN 0.656 nan 8.190 nan 0.000 0.464 343 A N 1.134 123.771 122.820 -0.306 0.000 2.488 343 A HA 0.787 5.106 4.320 -0.001 0.000 0.295 343 A C -1.272 175.978 177.584 -0.556 0.000 1.045 343 A CA -0.452 51.442 52.037 -0.239 0.000 0.703 343 A CB 0.887 19.817 19.000 -0.117 0.000 1.271 343 A HN 0.467 nan 8.150 nan 0.000 0.400 344 F N 2.013 121.714 119.950 -0.414 0.000 2.378 344 F HA 0.645 5.172 4.527 -0.002 0.000 0.325 344 F C 0.970 176.351 175.800 -0.698 0.000 1.097 344 F CA 0.235 57.956 58.000 -0.464 0.000 1.079 344 F CB 1.163 40.050 39.000 -0.189 0.000 1.240 344 F HN 0.511 nan 8.300 nan 0.000 0.519 345 H N -0.211 118.982 119.070 0.206 0.000 2.895 345 H HA 0.199 4.754 4.556 -0.001 0.000 0.373 345 H C -1.207 174.211 175.328 0.149 0.000 1.174 345 H CA -1.026 55.106 56.048 0.141 0.000 1.144 345 H CB 1.801 31.610 29.762 0.077 0.000 1.793 345 H HN 0.374 nan 8.280 nan 0.000 0.551 346 Q N 2.930 122.884 119.800 0.257 0.000 2.262 346 Q HA 0.199 4.539 4.340 -0.001 0.000 0.272 346 Q C -2.437 173.676 176.000 0.188 0.000 1.076 346 Q CA -1.083 54.843 55.803 0.204 0.000 0.905 346 Q CB 0.337 29.181 28.738 0.177 0.000 1.182 346 Q HN 0.270 nan 8.270 nan 0.000 0.390 347 P HA 0.134 nan 4.420 nan 0.000 0.269 347 P C -2.529 174.863 177.300 0.153 0.000 1.215 347 P CA -0.897 62.302 63.100 0.164 0.000 0.780 347 P CB 0.144 31.949 31.700 0.175 0.000 0.898 348 P HA 0.360 nan 4.420 nan 0.000 0.274 348 P C -0.097 177.283 177.300 0.135 0.000 1.237 348 P CA 0.251 63.422 63.100 0.118 0.000 0.793 348 P CB 0.773 32.528 31.700 0.093 0.000 0.977 349 G N 0.637 109.514 108.800 0.128 0.000 2.357 349 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.643 349 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.643 349 G C -1.054 173.939 174.900 0.155 0.000 1.358 349 G CA -0.865 44.320 45.100 0.142 0.000 0.986 349 G HN 0.515 nan 8.290 nan 0.000 0.620 350 E N -0.497 119.803 120.200 0.166 0.000 2.410 350 E HA 0.494 4.843 4.350 -0.001 0.000 0.255 350 E C 0.793 177.519 176.600 0.210 0.000 1.194 350 E CA 0.437 56.942 56.400 0.176 0.000 0.955 350 E CB 0.590 30.401 29.700 0.184 0.000 0.988 350 E HN 0.798 nan 8.360 nan 0.000 0.461 351 T N -2.024 112.647 114.554 0.194 0.000 2.908 351 T HA 0.460 4.809 4.350 -0.001 0.000 0.290 351 T C 0.130 174.902 174.700 0.120 0.000 1.034 351 T CA -0.982 61.221 62.100 0.171 0.000 1.010 351 T CB 1.595 70.541 68.868 0.130 0.000 1.068 351 T HN 0.546 nan 8.240 nan 0.000 0.481 352 T N -0.861 113.667 114.554 -0.043 0.000 2.852 352 T HA 0.615 4.964 4.350 -0.001 0.000 0.281 352 T C 1.893 176.316 174.700 -0.461 0.000 0.993 352 T CA -0.331 61.504 62.100 -0.442 0.000 0.933 352 T CB 0.257 68.683 68.868 -0.736 0.000 1.187 352 T HN 0.936 nan 8.240 nan 0.000 0.559 353 A N 0.156 122.527 122.820 -0.748 0.000 2.076 353 A HA -0.001 4.318 4.320 -0.001 0.000 0.220 353 A C 2.246 179.483 177.584 -0.578 0.000 1.160 353 A CA 1.194 52.822 52.037 -0.682 0.000 0.653 353 A CB -0.925 17.452 19.000 -1.040 0.000 0.801 353 A HN 0.748 nan 8.150 nan 0.000 0.455 354 M N -1.810 117.303 119.600 -0.812 0.000 2.506 354 M HA 0.120 4.600 4.480 -0.001 0.000 0.260 354 M C 1.556 177.491 176.300 -0.608 0.000 1.104 354 M CA 1.009 55.707 55.300 -1.004 0.000 1.112 354 M CB -1.108 30.215 32.600 -2.128 0.000 1.401 354 M HN 0.810 nan 8.290 nan 0.000 0.473 355 G N -0.093 108.502 108.800 -0.343 0.000 2.136 355 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.242 355 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.242 355 G C -0.582 174.407 174.900 0.148 0.000 0.989 355 G CA -0.308 44.763 45.100 -0.049 0.000 0.682 355 G HN 0.380 nan 8.290 nan 0.000 0.522 356 W N 0.670 121.969 121.300 -0.002 0.000 2.315 356 W HA 0.749 5.407 4.660 -0.002 0.000 0.316 356 W C 0.687 177.264 176.519 0.097 0.000 1.211 356 W CA -1.289 56.083 57.345 0.045 0.000 1.201 356 W CB 0.543 30.020 29.460 0.028 0.000 1.184 356 W HN 0.593 nan 8.180 nan 0.000 0.544 357 A N 2.613 125.644 122.820 0.350 0.000 2.498 357 A HA 0.368 4.687 4.320 -0.001 0.000 0.239 357 A C -0.357 177.441 177.584 0.355 0.000 1.068 357 A CA -0.335 51.878 52.037 0.293 0.000 0.766 357 A CB 0.238 19.381 19.000 0.238 0.000 1.003 357 A HN 0.406 nan 8.150 nan 0.000 0.497 358 V N 3.577 123.707 119.914 0.360 0.000 2.348 358 V HA 0.347 4.467 4.120 -0.001 0.000 0.270 358 V C -0.390 175.895 176.094 0.318 0.000 1.037 358 V CA 0.016 62.585 62.300 0.448 0.000 0.872 358 V CB 0.992 33.100 31.823 0.475 0.000 1.002 358 V HN 0.905 nan 8.190 nan 0.000 0.464 359 D N 6.589 127.193 120.400 0.340 0.000 2.328 359 D HA 0.355 4.994 4.640 -0.001 0.000 0.243 359 D C -2.032 174.335 176.300 0.110 0.000 1.324 359 D CA -1.537 52.586 54.000 0.206 0.000 0.966 359 D CB 2.464 43.410 40.800 0.243 0.000 1.324 359 D HN 0.149 nan 8.370 nan 0.000 0.549 360 P HA -0.166 nan 4.420 nan 0.000 0.217 360 P C 1.531 178.734 177.300 -0.163 0.000 1.148 360 P CA 1.216 64.033 63.100 -0.472 0.000 0.828 360 P CB 0.251 31.673 31.700 -0.464 0.000 0.783 361 S N -0.957 114.705 115.700 -0.064 0.000 2.400 361 S HA -0.141 4.328 4.470 -0.001 0.000 0.232 361 S C 2.284 176.863 174.600 -0.036 0.000 1.025 361 S CA 1.506 59.698 58.200 -0.014 0.000 0.993 361 S CB -1.934 61.274 63.200 0.013 0.000 0.808 361 S HN 0.223 nan 8.310 nan 0.000 0.478 362 G N 1.518 110.306 108.800 -0.019 0.000 2.422 362 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.218 362 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.218 362 G C 1.359 175.884 174.900 -0.624 0.000 1.146 362 G CA 0.983 46.003 45.100 -0.133 0.000 0.769 362 G HN 0.503 nan 8.290 nan 0.000 0.547 363 L N -0.619 120.175 121.223 -0.715 0.000 2.109 363 L HA 0.126 4.465 4.340 -0.001 0.000 0.207 363 L C 2.441 179.104 176.870 -0.344 0.000 1.086 363 L CA 1.416 55.785 54.840 -0.785 0.000 0.760 363 L CB -0.835 40.944 42.059 -0.466 0.000 0.910 363 L HN 0.362 nan 8.230 nan 0.000 0.437 364 Y N 0.320 120.450 120.300 -0.284 0.000 2.114 364 Y HA -0.194 4.356 4.550 0.001 0.000 0.284 364 Y C 2.386 178.172 175.900 -0.190 0.000 1.143 364 Y CA 2.002 59.998 58.100 -0.173 0.000 1.135 364 Y CB -0.085 38.303 38.460 -0.120 0.000 0.980 364 Y HN 0.227 nan 8.280 nan 0.000 0.499 365 E N 0.816 120.908 120.200 -0.181 0.000 2.085 365 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 365 E C 2.363 178.754 176.600 -0.348 0.000 0.994 365 E CA 1.418 57.670 56.400 -0.247 0.000 0.801 365 E CB -0.895 28.702 29.700 -0.172 0.000 0.743 365 E HN 0.658 nan 8.360 nan 0.000 0.453 366 L N 0.562 121.473 121.223 -0.519 0.000 2.012 366 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 366 L C 2.402 179.186 176.870 -0.142 0.000 1.073 366 L CA 1.286 55.976 54.840 -0.251 0.000 0.748 366 L CB -0.264 41.629 42.059 -0.277 0.000 0.891 366 L HN 0.104 nan 8.230 nan 0.000 0.431 367 L N -0.467 120.628 121.223 -0.212 0.000 2.046 367 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 367 L C 2.951 179.720 176.870 -0.168 0.000 1.077 367 L CA 0.841 55.592 54.840 -0.149 0.000 0.747 367 L CB -0.632 41.330 42.059 -0.161 0.000 0.896 367 L HN 0.298 nan 8.230 nan 0.000 0.432 368 R N -0.019 120.299 120.500 -0.303 0.000 2.092 368 R HA -0.149 4.190 4.340 -0.001 0.000 0.231 368 R C 2.231 178.462 176.300 -0.114 0.000 1.119 368 R CA 1.093 57.042 56.100 -0.252 0.000 0.970 368 R CB -0.747 29.332 30.300 -0.368 0.000 0.864 368 R HN 0.252 nan 8.270 nan 0.000 0.440 369 R N 1.256 121.712 120.500 -0.074 0.000 2.080 369 R HA -0.040 4.299 4.340 -0.001 0.000 0.236 369 R C 2.302 178.600 176.300 -0.004 0.000 1.137 369 R CA 1.382 57.474 56.100 -0.014 0.000 0.943 369 R CB -0.784 29.550 30.300 0.056 0.000 0.846 369 R HN 0.186 nan 8.270 nan 0.000 0.431 370 L N -0.043 121.212 121.223 0.053 0.000 2.046 370 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 370 L C 2.412 179.354 176.870 0.120 0.000 1.077 370 L CA 1.708 56.647 54.840 0.165 0.000 0.747 370 L CB -0.462 41.709 42.059 0.187 0.000 0.896 370 L HN 0.249 nan 8.230 nan 0.000 0.432 371 S N -0.953 114.771 115.700 0.041 0.000 2.382 371 S HA -0.208 4.261 4.470 -0.001 0.000 0.228 371 S C 2.197 176.789 174.600 -0.013 0.000 1.027 371 S CA 1.637 59.852 58.200 0.024 0.000 0.991 371 S CB -0.184 63.006 63.200 -0.016 0.000 0.823 371 S HN 0.450 nan 8.310 nan 0.000 0.469 372 S N 1.109 116.777 115.700 -0.054 0.000 2.371 372 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 372 S C 1.392 175.890 174.600 -0.171 0.000 1.029 372 S CA 1.127 59.275 58.200 -0.088 0.000 0.978 372 S CB -0.333 62.819 63.200 -0.080 0.000 0.833 372 S HN 0.379 nan 8.310 nan 0.000 0.466 373 D N 0.187 120.410 120.400 -0.295 0.000 2.162 373 D HA 0.093 4.732 4.640 -0.001 0.000 0.203 373 D C -0.170 175.585 176.300 -0.908 0.000 0.967 373 D CA 0.844 54.425 54.000 -0.697 0.000 0.840 373 D CB -0.031 40.145 40.800 -1.040 0.000 0.972 373 D HN 0.502 nan 8.370 nan 0.000 0.482 374 F N -0.496 119.461 119.950 0.013 0.000 2.584 374 F HA 0.304 4.830 4.527 -0.001 0.000 0.328 374 F C -1.839 173.975 175.800 0.023 0.000 1.407 374 F CA -1.820 56.192 58.000 0.020 0.000 1.145 374 F CB 1.693 40.710 39.000 0.027 0.000 1.440 374 F HN -0.208 nan 8.300 nan 0.000 0.580 375 P HA -0.278 nan 4.420 nan 0.000 0.217 375 P C 1.556 178.911 177.300 0.091 0.000 1.158 375 P CA 1.960 65.103 63.100 0.071 0.000 0.887 375 P CB 0.312 32.032 31.700 0.033 0.000 0.792 376 A N -1.971 120.913 122.820 0.107 0.000 2.238 376 A HA 0.066 4.385 4.320 -0.001 0.000 0.208 376 A C 0.867 178.517 177.584 0.110 0.000 1.177 376 A CA 0.058 52.153 52.037 0.096 0.000 0.804 376 A CB -0.894 18.158 19.000 0.086 0.000 0.823 376 A HN 0.138 nan 8.150 nan 0.000 0.482 377 L N 1.548 122.856 121.223 0.141 0.000 2.268 377 L HA 0.437 4.777 4.340 -0.001 0.000 0.289 377 L C -2.693 174.256 176.870 0.132 0.000 1.064 377 L CA -2.507 52.410 54.840 0.127 0.000 0.824 377 L CB 0.694 42.821 42.059 0.113 0.000 1.202 377 L HN -0.095 nan 8.230 nan 0.000 0.433 378 P HA 0.138 nan 4.420 nan 0.000 0.266 378 P C -1.017 176.393 177.300 0.183 0.000 1.195 378 P CA 0.202 63.389 63.100 0.144 0.000 0.768 378 P CB 0.507 32.295 31.700 0.147 0.000 0.838 379 L N 2.520 123.832 121.223 0.147 0.000 2.334 379 L HA 0.666 5.006 4.340 -0.001 0.000 0.273 379 L C -0.401 176.542 176.870 0.123 0.000 1.013 379 L CA -1.062 53.875 54.840 0.162 0.000 0.816 379 L CB 1.929 44.069 42.059 0.134 0.000 1.278 379 L HN 0.050 nan 8.230 nan 0.000 0.431 380 V N 3.470 123.474 119.914 0.150 0.000 2.686 380 V HA 0.346 4.465 4.120 -0.001 0.000 0.306 380 V C -0.166 176.010 176.094 0.135 0.000 1.065 380 V CA -0.496 61.840 62.300 0.061 0.000 0.894 380 V CB 2.581 34.337 31.823 -0.113 0.000 1.004 380 V HN 0.443 nan 8.190 nan 0.000 0.424 381 I N 4.711 125.375 120.570 0.157 0.000 2.311 381 I HA 0.124 4.293 4.170 -0.001 0.000 0.297 381 I C 1.661 177.862 176.117 0.140 0.000 1.131 381 I CA 0.327 61.719 61.300 0.154 0.000 1.289 381 I CB 0.565 38.704 38.000 0.231 0.000 1.446 381 I HN 0.835 nan 8.210 nan 0.000 0.524 382 T N 1.776 116.376 114.554 0.076 0.000 3.113 382 T HA 0.188 4.538 4.350 -0.001 0.000 0.256 382 T C 0.582 175.301 174.700 0.032 0.000 1.131 382 T CA 0.231 62.316 62.100 -0.025 0.000 1.074 382 T CB 0.319 69.117 68.868 -0.117 0.000 0.944 382 T HN 0.572 nan 8.240 nan 0.000 0.516 383 E N 0.657 120.861 120.200 0.007 0.000 2.388 383 E HA 0.377 4.726 4.350 -0.001 0.000 0.289 383 E C -1.650 174.823 176.600 -0.213 0.000 0.944 383 E CA -0.636 55.764 56.400 -0.001 0.000 0.792 383 E CB 1.586 31.299 29.700 0.021 0.000 1.239 383 E HN 0.270 nan 8.360 nan 0.000 0.412 384 N N 2.183 120.757 118.700 -0.210 0.000 2.635 384 N HA 0.521 5.260 4.740 -0.001 0.000 0.260 384 N C -1.248 174.327 175.510 0.108 0.000 1.078 384 N CA -0.060 52.848 53.050 -0.238 0.000 1.012 384 N CB 2.017 40.520 38.487 0.027 0.000 1.677 384 N HN 0.645 nan 8.380 nan 0.000 0.514 385 G N 0.829 109.765 108.800 0.227 0.000 2.325 385 G HA2 0.726 4.686 3.960 -0.001 0.000 0.295 385 G HA3 0.726 4.686 3.960 -0.001 0.000 0.295 385 G C -2.116 172.857 174.900 0.121 0.000 1.274 385 G CA 0.035 45.357 45.100 0.370 0.000 0.857 385 G HN 0.779 nan 8.290 nan 0.000 0.499 386 A N -1.518 121.331 122.820 0.049 0.000 2.594 386 A HA 0.995 5.314 4.320 -0.001 0.000 0.295 386 A C -0.385 176.779 177.584 -0.699 0.000 1.071 386 A CA 0.334 52.115 52.037 -0.425 0.000 0.685 386 A CB 1.269 19.627 19.000 -1.070 0.000 1.285 386 A HN 2.449 nan 8.150 nan 0.000 0.405 387 A N 0.796 122.776 122.820 -1.399 0.000 2.292 387 A HA 0.878 5.198 4.320 -0.001 0.000 0.319 387 A C -0.975 175.856 177.584 -1.255 0.000 1.206 387 A CA -0.204 50.967 52.037 -1.443 0.000 0.835 387 A CB 0.081 17.999 19.000 -1.804 0.000 1.164 387 A HN 0.868 nan 8.150 nan 0.000 0.505 388 F N 0.077 119.726 119.950 -0.503 0.000 2.626 388 F HA 0.339 4.866 4.527 -0.000 0.000 0.311 388 F C 0.306 175.897 175.800 -0.349 0.000 1.088 388 F CA -0.698 57.055 58.000 -0.410 0.000 0.949 388 F CB 1.802 40.677 39.000 -0.209 0.000 1.322 388 F HN 0.558 nan 8.300 nan 0.000 0.461 389 H N 1.896 121.065 119.070 0.166 0.000 2.998 389 H HA 0.121 4.676 4.556 -0.001 0.000 0.241 389 H C -0.681 174.774 175.328 0.211 0.000 1.852 389 H CA -0.171 55.961 56.048 0.140 0.000 1.419 389 H CB -0.848 28.985 29.762 0.117 0.000 1.793 389 H HN 0.451 nan 8.280 nan 0.000 0.553 390 D N 1.808 122.359 120.400 0.251 0.000 2.357 390 D HA 0.127 4.766 4.640 -0.001 0.000 0.242 390 D C 0.549 177.012 176.300 0.271 0.000 1.153 390 D CA 0.300 54.404 54.000 0.172 0.000 0.918 390 D CB 1.053 41.938 40.800 0.142 0.000 1.181 390 D HN 0.493 nan 8.370 nan 0.000 0.435 391 Y N -2.894 117.408 120.300 0.003 0.000 2.558 391 Y HA 0.567 5.116 4.550 -0.001 0.000 0.333 391 Y C -1.522 174.202 175.900 -0.293 0.000 1.125 391 Y CA -1.526 56.521 58.100 -0.089 0.000 1.039 391 Y CB 0.763 39.214 38.460 -0.015 0.000 1.331 391 Y HN 0.345 nan 8.280 nan 0.000 0.456 392 A N 2.913 125.531 122.820 -0.336 0.000 2.276 392 A HA 0.532 4.852 4.320 -0.001 0.000 0.300 392 A C -0.462 177.097 177.584 -0.043 0.000 1.235 392 A CA -0.278 51.533 52.037 -0.376 0.000 0.867 392 A CB -0.242 18.463 19.000 -0.492 0.000 1.137 392 A HN 0.811 nan 8.150 nan 0.000 0.527 393 D N 2.731 123.111 120.400 -0.032 0.000 2.433 393 D HA 0.340 4.979 4.640 -0.001 0.000 0.255 393 D C -2.077 174.233 176.300 0.017 0.000 1.226 393 D CA -1.720 52.329 54.000 0.081 0.000 1.015 393 D CB -0.245 40.607 40.800 0.086 0.000 1.091 393 D HN 0.161 nan 8.370 nan 0.000 0.527 394 P HA -0.092 nan 4.420 nan 0.000 0.219 394 P C 0.370 177.665 177.300 -0.008 0.000 1.146 394 P CA 1.192 64.295 63.100 0.005 0.000 0.808 394 P CB 0.122 31.826 31.700 0.007 0.000 0.779 395 E N -1.696 118.496 120.200 -0.013 0.000 2.489 395 E HA 0.238 4.587 4.350 -0.001 0.000 0.193 395 E C 1.421 178.000 176.600 -0.035 0.000 1.057 395 E CA 0.616 57.003 56.400 -0.021 0.000 0.866 395 E CB -0.816 28.872 29.700 -0.020 0.000 0.916 395 E HN 0.154 nan 8.360 nan 0.000 0.500 396 G N 0.667 109.439 108.800 -0.048 0.000 2.159 396 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.256 396 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.256 396 G C -0.079 174.760 174.900 -0.102 0.000 0.977 396 G CA -0.066 44.993 45.100 -0.069 0.000 0.652 396 G HN 0.222 nan 8.290 nan 0.000 0.531 397 N N -0.264 118.370 118.700 -0.109 0.000 2.487 397 N HA 0.555 5.294 4.740 -0.001 0.000 0.292 397 N C -0.382 174.990 175.510 -0.229 0.000 1.108 397 N CA -0.242 52.726 53.050 -0.136 0.000 0.956 397 N CB 2.200 40.625 38.487 -0.103 0.000 1.176 397 N HN 0.084 nan 8.380 nan 0.000 0.484 398 V N 2.099 121.867 119.914 -0.243 0.000 2.325 398 V HA 0.260 4.379 4.120 -0.001 0.000 0.280 398 V C -0.506 175.438 176.094 -0.250 0.000 1.016 398 V CA -0.850 61.248 62.300 -0.336 0.000 0.818 398 V CB 0.415 32.046 31.823 -0.320 0.000 1.019 398 V HN 0.566 nan 8.190 nan 0.000 0.434 399 N N 3.725 122.237 118.700 -0.313 0.000 2.426 399 N HA 0.485 5.225 4.740 -0.001 0.000 0.257 399 N C -0.709 174.673 175.510 -0.213 0.000 1.002 399 N CA -0.547 52.372 53.050 -0.218 0.000 0.942 399 N CB 1.081 39.455 38.487 -0.189 0.000 1.112 399 N HN 0.743 nan 8.380 nan 0.000 0.499 400 D N 1.738 122.046 120.400 -0.152 0.000 2.749 400 D HA 0.120 4.759 4.640 -0.001 0.000 0.338 400 D C -2.059 174.123 176.300 -0.197 0.000 1.236 400 D CA -1.690 52.215 54.000 -0.158 0.000 0.845 400 D CB 0.651 41.403 40.800 -0.079 0.000 1.080 400 D HN 0.309 nan 8.370 nan 0.000 0.497 401 P HA -0.172 nan 4.420 nan 0.000 0.219 401 P C 1.076 178.200 177.300 -0.293 0.000 1.146 401 P CA 0.990 63.956 63.100 -0.223 0.000 0.808 401 P CB 0.596 32.194 31.700 -0.170 0.000 0.779 402 E N -0.286 119.656 120.200 -0.430 0.000 2.150 402 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 402 E C 2.388 178.651 176.600 -0.562 0.000 0.985 402 E CA 0.618 56.617 56.400 -0.668 0.000 0.814 402 E CB -0.266 28.659 29.700 -1.292 0.000 0.752 402 E HN 0.171 nan 8.360 nan 0.000 0.466 403 R N 0.627 120.903 120.500 -0.374 0.000 2.119 403 R HA -0.025 4.315 4.340 -0.001 0.000 0.222 403 R C 2.140 178.444 176.300 0.007 0.000 1.088 403 R CA 0.676 56.816 56.100 0.067 0.000 0.984 403 R CB -0.010 30.376 30.300 0.143 0.000 0.884 403 R HN 0.141 nan 8.270 nan 0.000 0.447 404 I N 0.765 121.204 120.570 -0.218 0.000 2.226 404 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 404 I C 2.471 178.291 176.117 -0.495 0.000 1.100 404 I CA 1.291 62.251 61.300 -0.567 0.000 1.374 404 I CB -0.335 37.226 38.000 -0.731 0.000 1.057 404 I HN 0.296 nan 8.210 nan 0.000 0.413 405 A N 0.170 122.843 122.820 -0.244 0.000 1.877 405 A HA -0.289 4.030 4.320 -0.001 0.000 0.216 405 A C 2.283 179.922 177.584 0.091 0.000 1.186 405 A CA 1.570 53.548 52.037 -0.098 0.000 0.620 405 A CB -1.065 17.899 19.000 -0.060 0.000 0.822 405 A HN 0.511 nan 8.150 nan 0.000 0.443 406 Y N 0.795 121.160 120.300 0.108 0.000 2.128 406 Y HA -0.208 4.341 4.550 -0.001 0.000 0.284 406 Y C 2.338 178.472 175.900 0.390 0.000 1.154 406 Y CA 2.115 60.405 58.100 0.317 0.000 1.149 406 Y CB -0.437 38.255 38.460 0.386 0.000 0.976 406 Y HN 0.063 nan 8.280 nan 0.000 0.505 407 V N 1.328 121.555 119.914 0.520 0.000 2.358 407 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 407 V C 2.594 178.921 176.094 0.389 0.000 1.047 407 V CA 2.241 64.839 62.300 0.496 0.000 1.035 407 V CB -0.804 31.308 31.823 0.481 0.000 0.658 407 V HN 0.380 nan 8.190 nan 0.000 0.452 408 R N 0.205 120.856 120.500 0.251 0.000 2.083 408 R HA -0.210 4.129 4.340 -0.001 0.000 0.237 408 R C 2.010 178.443 176.300 0.222 0.000 1.137 408 R CA 2.244 58.536 56.100 0.320 0.000 0.951 408 R CB -0.432 29.960 30.300 0.154 0.000 0.851 408 R HN 0.488 nan 8.270 nan 0.000 0.434 409 D N -0.439 120.045 120.400 0.139 0.000 2.144 409 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 409 D C 1.790 178.081 176.300 -0.016 0.000 0.984 409 D CA 1.377 55.400 54.000 0.038 0.000 0.834 409 D CB -0.341 40.444 40.800 -0.025 0.000 0.955 409 D HN 0.450 nan 8.370 nan 0.000 0.465 410 H N -0.371 118.718 119.070 0.031 0.000 2.470 410 H HA 0.163 4.719 4.556 -0.001 0.000 0.289 410 H C 2.059 177.496 175.328 0.182 0.000 1.033 410 H CA 0.420 56.522 56.048 0.090 0.000 1.331 410 H CB -0.040 29.785 29.762 0.104 0.000 1.414 410 H HN 0.070 nan 8.280 nan 0.000 0.545 411 L N -0.368 121.029 121.223 0.291 0.000 2.156 411 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 411 L C 2.496 179.601 176.870 0.392 0.000 1.095 411 L CA 0.764 55.794 54.840 0.317 0.000 0.770 411 L CB -0.326 41.913 42.059 0.301 0.000 0.914 411 L HN 0.339 nan 8.230 nan 0.000 0.439 412 A N -0.042 122.923 122.820 0.241 0.000 1.930 412 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 412 A C 2.500 180.158 177.584 0.123 0.000 1.175 412 A CA 1.497 53.617 52.037 0.138 0.000 0.627 412 A CB -0.490 18.548 19.000 0.063 0.000 0.815 412 A HN 0.383 nan 8.150 nan 0.000 0.443 413 A N -0.555 122.330 122.820 0.109 0.000 1.930 413 A HA 0.058 4.377 4.320 -0.001 0.000 0.217 413 A C 2.205 179.909 177.584 0.200 0.000 1.175 413 A CA 1.624 53.732 52.037 0.118 0.000 0.627 413 A CB -0.798 18.227 19.000 0.042 0.000 0.815 413 A HN 0.333 nan 8.150 nan 0.000 0.443 414 V N -0.169 119.878 119.914 0.222 0.000 2.295 414 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 414 V C 2.564 178.746 176.094 0.147 0.000 1.049 414 V CA 2.161 64.604 62.300 0.238 0.000 1.024 414 V CB -0.982 31.069 31.823 0.380 0.000 0.648 414 V HN 0.799 nan 8.190 nan 0.000 0.447 415 H N 0.586 119.636 119.070 -0.033 0.000 2.387 415 H HA -0.178 4.377 4.556 -0.000 0.000 0.299 415 H C 2.531 177.763 175.328 -0.160 0.000 1.099 415 H CA 2.246 58.075 56.048 -0.364 0.000 1.315 415 H CB 0.052 29.413 29.762 -0.667 0.000 1.380 415 H HN 0.292 nan 8.280 nan 0.000 0.513 416 R N 0.114 120.677 120.500 0.105 0.000 2.081 416 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 416 R C 2.560 178.976 176.300 0.192 0.000 1.131 416 R CA 1.230 57.406 56.100 0.127 0.000 0.960 416 R CB -0.237 30.127 30.300 0.106 0.000 0.856 416 R HN 0.333 nan 8.270 nan 0.000 0.436 417 A N 0.896 123.850 122.820 0.224 0.000 1.933 417 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 417 A C 2.117 179.682 177.584 -0.032 0.000 1.175 417 A CA 1.337 53.394 52.037 0.034 0.000 0.628 417 A CB -0.478 18.465 19.000 -0.095 0.000 0.814 417 A HN 0.346 nan 8.150 nan 0.000 0.444 418 I N -0.579 119.943 120.570 -0.078 0.000 2.226 418 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 418 I C 2.553 178.575 176.117 -0.158 0.000 1.100 418 I CA 1.790 63.011 61.300 -0.133 0.000 1.374 418 I CB -0.244 37.612 38.000 -0.239 0.000 1.057 418 I HN 0.387 nan 8.210 nan 0.000 0.413 419 K N 0.944 121.216 120.400 -0.214 0.000 2.063 419 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 419 K C 1.106 177.673 176.600 -0.055 0.000 1.048 419 K CA 1.977 58.169 56.287 -0.157 0.000 0.928 419 K CB -0.071 32.352 32.500 -0.128 0.000 0.713 419 K HN 0.229 nan 8.250 nan 0.000 0.442 420 D N -1.122 119.277 120.400 -0.001 0.000 2.352 420 D HA 0.049 4.688 4.640 -0.001 0.000 0.232 420 D C 0.953 177.250 176.300 -0.005 0.000 1.055 420 D CA 1.005 55.021 54.000 0.027 0.000 0.891 420 D CB 0.683 41.549 40.800 0.109 0.000 0.897 420 D HN 0.594 nan 8.370 nan 0.000 0.529 421 G N -0.430 108.354 108.800 -0.026 0.000 2.284 421 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.201 421 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.201 421 G C 0.505 175.394 174.900 -0.019 0.000 0.998 421 G CA -0.106 44.981 45.100 -0.021 0.000 0.651 421 G HN 0.261 nan 8.290 nan 0.000 0.489 422 S N 1.236 116.917 115.700 -0.032 0.000 2.546 422 S HA 0.359 4.829 4.470 -0.001 0.000 0.290 422 S C 0.011 174.622 174.600 0.019 0.000 1.290 422 S CA 0.397 58.587 58.200 -0.016 0.000 1.069 422 S CB 1.335 64.508 63.200 -0.045 0.000 0.846 422 S HN 0.385 nan 8.310 nan 0.000 0.495 423 D N 3.459 123.886 120.400 0.045 0.000 2.563 423 D HA 0.247 4.886 4.640 -0.001 0.000 0.222 423 D C -0.799 175.561 176.300 0.100 0.000 1.145 423 D CA -0.247 53.794 54.000 0.068 0.000 1.001 423 D CB -0.084 40.757 40.800 0.068 0.000 1.049 423 D HN 0.134 nan 8.370 nan 0.000 0.515 424 V N 4.710 124.708 119.914 0.139 0.000 2.370 424 V HA 0.353 4.473 4.120 -0.001 0.000 0.279 424 V C 1.351 177.610 176.094 0.275 0.000 1.029 424 V CA -0.627 61.798 62.300 0.209 0.000 0.870 424 V CB 1.616 33.612 31.823 0.289 0.000 0.984 424 V HN 0.351 nan 8.190 nan 0.000 0.451 425 R N 2.958 123.493 120.500 0.058 0.000 2.397 425 R HA 0.423 4.763 4.340 -0.001 0.000 0.241 425 R C 0.602 176.438 176.300 -0.772 0.000 0.914 425 R CA 0.363 56.378 56.100 -0.141 0.000 1.071 425 R CB 1.347 31.562 30.300 -0.142 0.000 1.116 425 R HN 0.800 nan 8.270 nan 0.000 0.524 426 G N 0.234 108.451 108.800 -0.972 0.000 2.523 426 G HA2 0.361 4.321 3.960 -0.001 0.000 0.291 426 G HA3 0.361 4.321 3.960 -0.001 0.000 0.291 426 G C -2.349 172.189 174.900 -0.604 0.000 1.450 426 G CA -0.547 43.757 45.100 -1.326 0.000 0.790 426 G HN 0.066 nan 8.290 nan 0.000 0.496 427 Y N 0.079 119.996 120.300 -0.638 0.000 2.362 427 Y HA 0.706 5.256 4.550 0.000 0.000 0.326 427 Y C -1.936 173.920 175.900 -0.073 0.000 1.083 427 Y CA -1.508 56.544 58.100 -0.080 0.000 1.073 427 Y CB 1.551 40.068 38.460 0.095 0.000 1.211 427 Y HN 0.418 nan 8.280 nan 0.000 0.433 428 F N 7.340 127.116 119.950 -0.290 0.000 2.375 428 F HA 0.393 4.920 4.527 -0.001 0.000 0.361 428 F C -0.537 175.109 175.800 -0.257 0.000 1.117 428 F CA -0.934 57.002 58.000 -0.106 0.000 1.037 428 F CB 1.353 40.337 39.000 -0.026 0.000 1.192 428 F HN 0.443 nan 8.300 nan 0.000 0.452 429 L N 5.426 126.667 121.223 0.031 0.000 2.462 429 L HA 0.116 4.456 4.340 -0.001 0.000 0.272 429 L C -0.688 176.261 176.870 0.132 0.000 1.166 429 L CA -0.078 54.775 54.840 0.021 0.000 0.880 429 L CB 0.191 42.178 42.059 -0.119 0.000 1.142 429 L HN 0.686 nan 8.230 nan 0.000 0.473 430 W N 7.096 128.425 121.300 0.049 0.000 2.314 430 W HA 0.504 5.163 4.660 -0.002 0.000 0.310 430 W C -0.803 175.809 176.519 0.154 0.000 1.075 430 W CA -0.421 56.975 57.345 0.084 0.000 1.253 430 W CB 1.600 31.106 29.460 0.077 0.000 1.238 430 W HN 0.704 nan 8.180 nan 0.000 0.440 431 S N 4.240 119.779 115.700 -0.269 0.000 2.704 431 S HA 0.344 4.813 4.470 -0.001 0.000 0.296 431 S C 0.231 174.678 174.600 -0.255 0.000 1.138 431 S CA -0.664 57.128 58.200 -0.680 0.000 0.875 431 S CB 1.497 63.806 63.200 -1.485 0.000 1.151 431 S HN 0.534 nan 8.310 nan 0.000 0.500 432 L N 1.888 122.991 121.223 -0.200 0.000 2.093 432 L HA 0.449 4.788 4.340 -0.001 0.000 0.208 432 L C -0.236 176.591 176.870 -0.072 0.000 1.085 432 L CA 1.763 56.574 54.840 -0.049 0.000 0.755 432 L CB -0.363 41.709 42.059 0.021 0.000 0.904 432 L HN 0.626 nan 8.230 nan 0.000 0.435 433 L N -0.449 120.690 121.223 -0.140 0.000 2.370 433 L HA 0.398 4.738 4.340 -0.001 0.000 0.266 433 L C -0.639 176.175 176.870 -0.093 0.000 1.002 433 L CA -1.140 53.639 54.840 -0.101 0.000 0.818 433 L CB 1.434 43.443 42.059 -0.085 0.000 1.325 433 L HN -0.193 nan 8.230 nan 0.000 0.418 434 D N 1.742 122.110 120.400 -0.054 0.000 2.423 434 D HA 0.253 4.892 4.640 -0.001 0.000 0.238 434 D C -0.521 175.863 176.300 0.139 0.000 1.142 434 D CA 0.523 54.541 54.000 0.030 0.000 0.884 434 D CB 0.761 41.512 40.800 -0.082 0.000 1.199 434 D HN 0.668 nan 8.370 nan 0.000 0.438 435 N N -0.721 118.122 118.700 0.238 0.000 3.364 435 N HA 0.221 4.960 4.740 -0.001 0.000 0.294 435 N C -1.328 174.290 175.510 0.180 0.000 1.562 435 N CA -0.899 52.311 53.050 0.267 0.000 0.862 435 N CB 0.162 38.680 38.487 0.050 0.000 1.691 435 N HN 0.204 nan 8.380 nan 0.000 0.572 436 F N 0.960 120.788 119.950 -0.203 0.000 2.516 436 F HA 0.232 4.759 4.527 -0.001 0.000 0.351 436 F C 0.682 176.079 175.800 -0.671 0.000 1.208 436 F CA -0.253 57.310 58.000 -0.728 0.000 1.073 436 F CB 0.228 38.727 39.000 -0.835 0.000 1.203 436 F HN 0.624 nan 8.300 nan 0.000 0.602 437 E N 7.192 126.932 120.200 -0.766 0.000 2.261 437 E HA 0.161 4.510 4.350 -0.001 0.000 0.308 437 E C -0.139 176.124 176.600 -0.561 0.000 1.400 437 E CA -0.041 56.038 56.400 -0.534 0.000 1.542 437 E CB -0.518 29.152 29.700 -0.049 0.000 1.369 437 E HN 0.705 nan 8.360 nan 0.000 0.493 438 W N 0.952 121.753 121.300 -0.831 0.000 2.047 438 W HA -0.475 4.184 4.660 -0.001 0.000 0.283 438 W C 1.857 178.146 176.519 -0.383 0.000 1.201 438 W CA 0.878 57.793 57.345 -0.717 0.000 1.140 438 W CB -1.672 27.509 29.460 -0.464 0.000 0.885 438 W HN 0.319 nan 8.180 nan 0.000 0.538 439 A N -0.657 122.401 122.820 0.397 0.000 2.131 439 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 439 A C 1.427 178.980 177.584 -0.051 0.000 1.158 439 A CA 2.073 54.279 52.037 0.281 0.000 0.665 439 A CB -0.900 18.298 19.000 0.329 0.000 0.795 439 A HN 0.590 nan 8.150 nan 0.000 0.460 440 H N -0.996 118.069 119.070 -0.008 0.000 2.548 440 H HA 0.227 4.783 4.556 -0.001 0.000 0.265 440 H C 1.787 176.981 175.328 -0.224 0.000 0.969 440 H CA 0.581 56.585 56.048 -0.073 0.000 1.155 440 H CB -0.126 29.607 29.762 -0.047 0.000 1.394 440 H HN 0.608 nan 8.280 nan 0.000 0.570 441 G N 0.971 109.509 108.800 -0.438 0.000 2.566 441 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.280 441 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.280 441 G C 0.254 174.758 174.900 -0.660 0.000 1.225 441 G CA 0.532 45.215 45.100 -0.695 0.000 0.966 441 G HN 0.484 nan 8.290 nan 0.000 0.560 442 Y N 1.747 121.953 120.300 -0.157 0.000 2.470 442 Y HA 0.319 4.868 4.550 -0.001 0.000 0.284 442 Y C 2.763 178.658 175.900 -0.008 0.000 1.188 442 Y CA 0.895 58.905 58.100 -0.150 0.000 1.269 442 Y CB 0.293 38.510 38.460 -0.406 0.000 1.094 442 Y HN 0.567 nan 8.280 nan 0.000 0.518 443 S N -0.945 114.808 115.700 0.089 0.000 2.515 443 S HA 0.003 4.472 4.470 -0.001 0.000 0.231 443 S C 0.474 175.109 174.600 0.059 0.000 0.987 443 S CA 0.300 58.563 58.200 0.105 0.000 0.936 443 S CB -0.040 63.219 63.200 0.099 0.000 0.766 443 S HN -0.007 nan 8.310 nan 0.000 0.528 444 K N 1.944 122.342 120.400 -0.003 0.000 2.358 444 K HA 0.437 4.756 4.320 -0.001 0.000 0.260 444 K C -0.934 175.639 176.600 -0.045 0.000 0.956 444 K CA -0.168 56.037 56.287 -0.137 0.000 0.834 444 K CB 1.646 33.988 32.500 -0.263 0.000 1.102 444 K HN 0.244 nan 8.250 nan 0.000 0.431 445 R N 2.407 122.835 120.500 -0.121 0.000 2.265 445 R HA 0.352 4.691 4.340 -0.001 0.000 0.328 445 R C 0.147 176.370 176.300 -0.128 0.000 0.969 445 R CA -0.246 55.845 56.100 -0.015 0.000 0.832 445 R CB 0.507 30.833 30.300 0.043 0.000 1.139 445 R HN 0.498 nan 8.270 nan 0.000 0.457 446 F N 0.248 120.201 119.950 0.006 0.000 2.704 446 F HA 0.236 4.763 4.527 -0.001 0.000 0.304 446 F C 1.666 177.462 175.800 -0.006 0.000 1.094 446 F CA -0.304 57.716 58.000 0.033 0.000 1.275 446 F CB 0.738 39.856 39.000 0.196 0.000 1.073 446 F HN 0.619 nan 8.300 nan 0.000 0.586 447 G N -0.089 108.789 108.800 0.129 0.000 2.594 447 G HA2 0.323 4.283 3.960 -0.001 0.000 0.243 447 G HA3 0.323 4.283 3.960 -0.001 0.000 0.243 447 G C 0.894 175.835 174.900 0.068 0.000 1.229 447 G CA 0.198 45.322 45.100 0.040 0.000 0.843 447 G HN 0.290 nan 8.290 nan 0.000 0.578 448 A N 0.474 123.325 122.820 0.052 0.000 2.132 448 A HA 0.425 4.744 4.320 -0.001 0.000 0.213 448 A C 0.699 178.330 177.584 0.078 0.000 1.154 448 A CA 0.532 52.620 52.037 0.084 0.000 0.753 448 A CB 0.276 19.335 19.000 0.099 0.000 0.826 448 A HN 0.551 nan 8.150 nan 0.000 0.469 449 V N 0.030 119.975 119.914 0.051 0.000 2.444 449 V HA 0.266 4.385 4.120 -0.001 0.000 0.294 449 V C -0.590 175.533 176.094 0.047 0.000 1.022 449 V CA -0.871 61.459 62.300 0.049 0.000 0.850 449 V CB 1.071 32.904 31.823 0.017 0.000 0.992 449 V HN 0.408 nan 8.190 nan 0.000 0.426 450 Y N 5.128 125.394 120.300 -0.057 0.000 2.411 450 Y HA 0.488 5.037 4.550 -0.001 0.000 0.333 450 Y C -0.153 175.661 175.900 -0.144 0.000 1.186 450 Y CA 0.183 58.229 58.100 -0.091 0.000 1.381 450 Y CB 1.169 39.579 38.460 -0.083 0.000 1.273 450 Y HN 0.395 nan 8.280 nan 0.000 0.546 451 V N 5.944 125.335 119.914 -0.871 0.000 2.444 451 V HA 0.129 4.248 4.120 -0.001 0.000 0.294 451 V C -1.030 174.402 176.094 -1.104 0.000 1.022 451 V CA -1.001 60.832 62.300 -0.778 0.000 0.850 451 V CB 1.567 32.937 31.823 -0.755 0.000 0.992 451 V HN 0.760 nan 8.190 nan 0.000 0.426 452 D N 3.212 123.321 120.400 -0.485 0.000 2.422 452 D HA 0.228 4.867 4.640 -0.001 0.000 0.227 452 D C 0.812 176.942 176.300 -0.284 0.000 1.190 452 D CA 0.046 53.898 54.000 -0.248 0.000 0.905 452 D CB 0.376 41.197 40.800 0.035 0.000 1.034 452 D HN 0.510 nan 8.370 nan 0.000 0.507 453 Y N 2.721 122.917 120.300 -0.173 0.000 2.139 453 Y HA -0.183 4.367 4.550 -0.001 0.000 0.282 453 Y C -0.421 175.395 175.900 -0.141 0.000 1.179 453 Y CA 0.957 58.932 58.100 -0.208 0.000 1.161 453 Y CB -1.180 37.082 38.460 -0.329 0.000 0.970 453 Y HN 0.511 nan 8.280 nan 0.000 0.511 454 P HA -0.149 nan 4.420 nan 0.000 0.217 454 P C 1.448 178.753 177.300 0.010 0.000 1.150 454 P CA 2.364 65.478 63.100 0.024 0.000 0.832 454 P CB -0.101 31.616 31.700 0.027 0.000 0.787 455 T N -6.595 107.959 114.554 -0.000 0.000 3.023 455 T HA 0.346 4.695 4.350 -0.001 0.000 0.249 455 T C 1.612 176.305 174.700 -0.012 0.000 1.050 455 T CA 0.633 62.730 62.100 -0.005 0.000 1.088 455 T CB -0.388 68.478 68.868 -0.004 0.000 0.946 455 T HN 0.185 nan 8.240 nan 0.000 0.480 456 G N 1.313 110.095 108.800 -0.030 0.000 2.176 456 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.253 456 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.253 456 G C 0.187 175.057 174.900 -0.050 0.000 0.979 456 G CA 0.135 45.214 45.100 -0.035 0.000 0.641 456 G HN 0.727 nan 8.290 nan 0.000 0.530 457 T N 1.296 115.824 114.554 -0.044 0.000 2.902 457 T HA 0.427 4.776 4.350 -0.001 0.000 0.301 457 T C 0.740 175.424 174.700 -0.027 0.000 1.012 457 T CA 0.305 62.391 62.100 -0.024 0.000 1.151 457 T CB 0.668 69.537 68.868 0.001 0.000 0.946 457 T HN 0.410 nan 8.240 nan 0.000 0.542 458 R N 2.788 123.279 120.500 -0.015 0.000 2.265 458 R HA 0.526 4.865 4.340 -0.001 0.000 0.319 458 R C -0.300 176.020 176.300 0.033 0.000 1.006 458 R CA -0.232 55.866 56.100 -0.004 0.000 0.880 458 R CB 0.699 30.989 30.300 -0.016 0.000 1.077 458 R HN 0.587 nan 8.270 nan 0.000 0.454 459 I N 5.085 125.707 120.570 0.088 0.000 2.420 459 I HA 0.309 4.479 4.170 -0.001 0.000 0.282 459 I C -2.241 173.914 176.117 0.062 0.000 1.019 459 I CA -2.502 58.838 61.300 0.067 0.000 1.130 459 I CB 2.117 40.150 38.000 0.056 0.000 1.262 459 I HN 0.286 nan 8.210 nan 0.000 0.454 460 P HA 0.082 nan 4.420 nan 0.000 0.267 460 P C -0.726 176.591 177.300 0.028 0.000 1.209 460 P CA 0.028 63.150 63.100 0.036 0.000 0.763 460 P CB 0.447 32.162 31.700 0.025 0.000 0.816 461 K N 2.240 122.666 120.400 0.044 0.000 2.102 461 K HA 0.417 4.736 4.320 -0.001 0.000 0.244 461 K C 1.472 178.092 176.600 0.033 0.000 1.021 461 K CA -0.535 55.763 56.287 0.018 0.000 0.913 461 K CB 0.437 32.957 32.500 0.033 0.000 1.062 461 K HN 0.269 nan 8.250 nan 0.000 0.485 462 A N 1.065 123.888 122.820 0.004 0.000 1.948 462 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 462 A C 2.170 179.816 177.584 0.104 0.000 1.177 462 A CA 2.396 54.451 52.037 0.030 0.000 0.636 462 A CB -0.980 18.009 19.000 -0.018 0.000 0.815 462 A HN 0.810 nan 8.150 nan 0.000 0.449 463 S N -0.001 115.758 115.700 0.098 0.000 2.399 463 S HA 0.061 4.531 4.470 -0.001 0.000 0.231 463 S C 2.036 176.825 174.600 0.314 0.000 1.022 463 S CA 1.265 59.584 58.200 0.199 0.000 0.983 463 S CB -0.638 62.639 63.200 0.128 0.000 0.803 463 S HN 0.923 nan 8.310 nan 0.000 0.480 464 A N 2.526 125.470 122.820 0.208 0.000 1.902 464 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 464 A C 2.429 180.127 177.584 0.191 0.000 1.181 464 A CA 1.285 53.447 52.037 0.207 0.000 0.623 464 A CB -0.589 18.486 19.000 0.126 0.000 0.818 464 A HN 0.558 nan 8.150 nan 0.000 0.443 465 R N -2.263 118.328 120.500 0.151 0.000 2.092 465 R HA -0.178 4.161 4.340 -0.001 0.000 0.231 465 R C 2.061 178.437 176.300 0.127 0.000 1.119 465 R CA 1.557 57.718 56.100 0.102 0.000 0.970 465 R CB -0.371 29.976 30.300 0.078 0.000 0.864 465 R HN 0.810 nan 8.270 nan 0.000 0.440 466 W N 0.393 121.709 121.300 0.027 0.000 2.381 466 W HA -0.231 4.427 4.660 -0.003 0.000 0.301 466 W C 1.984 178.520 176.519 0.029 0.000 1.205 466 W CA 1.093 58.450 57.345 0.020 0.000 1.285 466 W CB -0.439 29.045 29.460 0.040 0.000 1.133 466 W HN 0.039 nan 8.180 nan 0.000 0.521 467 Y N 1.380 121.731 120.300 0.085 0.000 2.293 467 Y HA -0.114 4.435 4.550 -0.002 0.000 0.291 467 Y C 2.314 178.008 175.900 -0.343 0.000 1.137 467 Y CA 2.146 60.121 58.100 -0.208 0.000 1.202 467 Y CB -1.062 37.489 38.460 0.151 0.000 0.990 467 Y HN 0.024 nan 8.280 nan 0.000 0.537 468 A N -0.003 122.691 122.820 -0.209 0.000 1.908 468 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 468 A C 2.135 179.469 177.584 -0.416 0.000 1.181 468 A CA 1.987 53.849 52.037 -0.291 0.000 0.627 468 A CB -0.800 18.126 19.000 -0.123 0.000 0.818 468 A HN 0.495 nan 8.150 nan 0.000 0.445 469 E N -0.105 119.852 120.200 -0.406 0.000 2.077 469 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 469 E C 1.791 178.035 176.600 -0.593 0.000 0.989 469 E CA 1.536 57.683 56.400 -0.421 0.000 0.800 469 E CB -0.381 29.099 29.700 -0.366 0.000 0.746 469 E HN 0.261 nan 8.360 nan 0.000 0.452 470 V N 0.656 120.045 119.914 -0.874 0.000 2.343 470 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 470 V C 2.308 177.618 176.094 -1.306 0.000 1.051 470 V CA 1.786 63.443 62.300 -1.072 0.000 1.036 470 V CB -0.836 30.182 31.823 -1.342 0.000 0.654 470 V HN 0.447 nan 8.190 nan 0.000 0.451 471 A N -0.082 121.937 122.820 -1.335 0.000 2.119 471 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 471 A C 2.414 179.646 177.584 -0.587 0.000 1.153 471 A CA 1.752 53.062 52.037 -1.212 0.000 0.692 471 A CB -0.482 18.005 19.000 -0.856 0.000 0.799 471 A HN 0.530 nan 8.150 nan 0.000 0.458 472 R N -0.579 119.641 120.500 -0.465 0.000 2.156 472 R HA 0.054 4.393 4.340 -0.001 0.000 0.207 472 R C 2.286 178.466 176.300 -0.201 0.000 1.040 472 R CA 1.916 57.860 56.100 -0.259 0.000 1.013 472 R CB -1.566 28.605 30.300 -0.216 0.000 0.931 472 R HN 0.749 nan 8.270 nan 0.000 0.465 473 T N -4.760 109.640 114.554 -0.256 0.000 3.033 473 T HA 0.329 4.678 4.350 -0.001 0.000 0.248 473 T C 1.884 176.524 174.700 -0.101 0.000 1.040 473 T CA 1.340 63.343 62.100 -0.161 0.000 1.133 473 T CB 0.322 69.087 68.868 -0.171 0.000 0.895 473 T HN 1.467 nan 8.240 nan 0.000 0.465 474 G N 0.750 109.439 108.800 -0.186 0.000 2.143 474 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.249 474 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.249 474 G C -0.013 174.964 174.900 0.129 0.000 0.981 474 G CA 0.023 45.159 45.100 0.059 0.000 0.665 474 G HN 0.805 nan 8.290 nan 0.000 0.528 475 V N 0.577 120.460 119.914 -0.051 0.000 2.581 475 V HA 0.744 4.864 4.120 -0.001 0.000 0.303 475 V C 0.096 176.149 176.094 -0.068 0.000 1.041 475 V CA -0.895 61.406 62.300 0.002 0.000 0.907 475 V CB 1.878 33.676 31.823 -0.042 0.000 0.994 475 V HN 0.410 nan 8.190 nan 0.000 0.442 476 L N 8.345 129.600 121.223 0.053 0.000 2.295 476 L HA 0.573 4.912 4.340 -0.001 0.000 0.281 476 L C -1.284 175.623 176.870 0.063 0.000 1.018 476 L CA -1.310 53.571 54.840 0.067 0.000 0.841 476 L CB 1.651 43.869 42.059 0.265 0.000 1.218 476 L HN 0.410 nan 8.230 nan 0.000 0.424 477 P HA 0.109 nan 4.420 nan 0.000 0.217 477 P C 0.313 177.693 177.300 0.135 0.000 1.151 477 P CA 1.570 64.728 63.100 0.098 0.000 0.828 477 P CB 0.375 32.149 31.700 0.123 0.000 0.788 478 T N 0.000 114.691 114.554 0.228 0.000 3.816 478 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 478 T CA 0.000 nan 62.100 nan 0.000 1.349 478 T CB 0.000 nan 68.868 nan 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658