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 2gcb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYTETVAYI HSFPRLAKTG DHRRILTLLH ALGNPQQQGR YIHVTGTNGK DATA SEQUENCE STAANAIAHV LEASGLTVGL YTSPFIMRFN ERIMIDHEPI PDAALVNAVA DATA SEQUENCE FVRAALERLQ QQQADFNVTE FEFITALGYW YFRQRQVDVA VIEVGIGGDT DATA SEQUENCE DSTNVITPVV SVLTSVALDH QKLLGHTITA IAKHKAGIIK RGIPVVTGNL DATA SEQUENCE VPDAAAVVAA KVATTGSQWL RFDRDFSVPK AKLHGWGQRF TYEDQDGRIS DATA SEQUENCE DLEVPLVGDY QQRNMAIAIQ TAKVYAKQTE WPLTPQNIRQ GLAASHWPAR DATA SEQUENCE LEKISDTPLI VIDGAHNPDG INGLITALKQ LFSQPITVIA GILXXXXXXX DATA SEQUENCE MADRLTAAFS TVYLVPVPGT PRALXXXXXX XXXXXRLKDS WQEALAASLN DATA SEQUENCE DVPDQPIVIT GSLYLASAVR QTLLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 2 N N 0.349 119.047 118.700 -0.004 0.000 2.495 2 N HA 0.219 4.982 4.740 0.037 0.000 0.294 2 N C 0.428 175.977 175.510 0.064 0.000 1.276 2 N CA -0.511 52.565 53.050 0.044 0.000 0.973 2 N CB 0.755 39.274 38.487 0.053 0.000 1.143 2 N HN 0.813 nan 8.380 nan 0.000 0.589 3 Y N 0.799 121.099 120.300 0.001 0.000 2.097 3 Y HA -0.212 4.359 4.550 0.035 0.000 0.282 3 Y C 2.391 178.287 175.900 -0.007 0.000 1.152 3 Y CA 2.474 60.576 58.100 0.003 0.000 1.136 3 Y CB -0.862 37.608 38.460 0.017 0.000 0.975 3 Y HN 0.570 nan 8.280 nan 0.000 0.498 4 T N 0.515 115.004 114.554 -0.109 0.000 2.684 4 T HA -0.209 4.164 4.350 0.037 0.000 0.267 4 T C 1.586 176.178 174.700 -0.180 0.000 1.036 4 T CA 1.925 63.913 62.100 -0.188 0.000 1.148 4 T CB -0.313 68.549 68.868 -0.010 0.000 0.863 4 T HN 0.501 nan 8.240 nan 0.000 0.436 5 E N 0.546 120.683 120.200 -0.105 0.000 2.150 5 E HA -0.087 4.286 4.350 0.037 0.000 0.193 5 E C 2.410 178.949 176.600 -0.102 0.000 0.985 5 E CA 1.178 57.528 56.400 -0.083 0.000 0.814 5 E CB -0.277 29.387 29.700 -0.060 0.000 0.752 5 E HN 0.372 nan 8.360 nan 0.000 0.466 6 T N 0.810 115.275 114.554 -0.149 0.000 2.708 6 T HA -0.126 4.247 4.350 0.037 0.000 0.266 6 T C 2.101 176.666 174.700 -0.224 0.000 1.037 6 T CA 1.097 63.113 62.100 -0.140 0.000 1.146 6 T CB -0.148 68.644 68.868 -0.126 0.000 0.865 6 T HN -0.013 nan 8.240 nan 0.000 0.435 7 V N 1.629 121.288 119.914 -0.425 0.000 2.358 7 V HA -0.135 4.008 4.120 0.037 0.000 0.246 7 V C 2.848 178.685 176.094 -0.428 0.000 1.047 7 V CA 1.601 63.550 62.300 -0.586 0.000 1.035 7 V CB -1.160 30.298 31.823 -0.609 0.000 0.658 7 V HN 0.515 nan 8.190 nan 0.000 0.452 8 A N -0.788 121.910 122.820 -0.203 0.000 1.933 8 A HA -0.277 4.065 4.320 0.037 0.000 0.218 8 A C 2.163 179.706 177.584 -0.069 0.000 1.175 8 A CA 2.069 54.063 52.037 -0.072 0.000 0.628 8 A CB -0.774 18.203 19.000 -0.040 0.000 0.814 8 A HN 0.645 nan 8.150 nan 0.000 0.444 9 Y N 0.203 120.381 120.300 -0.203 0.000 2.181 9 Y HA -0.192 4.378 4.550 0.035 0.000 0.288 9 Y C 1.855 177.669 175.900 -0.143 0.000 1.146 9 Y CA 1.702 59.686 58.100 -0.194 0.000 1.164 9 Y CB -0.288 38.063 38.460 -0.182 0.000 0.982 9 Y HN 0.234 nan 8.280 nan 0.000 0.515 10 I N -0.028 120.370 120.570 -0.287 0.000 2.286 10 I HA -0.290 3.902 4.170 0.037 0.000 0.248 10 I C 2.113 178.118 176.117 -0.186 0.000 1.115 10 I CA 1.503 62.566 61.300 -0.395 0.000 1.392 10 I CB -0.865 36.775 38.000 -0.600 0.000 1.065 10 I HN 0.285 nan 8.210 nan 0.000 0.418 11 H N -0.634 118.374 119.070 -0.103 0.000 2.555 11 H HA 0.142 4.721 4.556 0.038 0.000 0.269 11 H C 2.273 177.568 175.328 -0.055 0.000 0.988 11 H CA 1.045 57.063 56.048 -0.049 0.000 1.178 11 H CB -0.218 29.508 29.762 -0.061 0.000 1.373 11 H HN 0.383 nan 8.280 nan 0.000 0.588 12 S N -0.237 115.440 115.700 -0.039 0.000 2.528 12 S HA -0.004 4.488 4.470 0.037 0.000 0.219 12 S C 0.615 175.068 174.600 -0.245 0.000 0.985 12 S CA -0.410 57.691 58.200 -0.165 0.000 0.914 12 S CB -0.540 62.492 63.200 -0.281 0.000 0.776 12 S HN -0.034 nan 8.310 nan 0.000 0.526 13 F N 4.318 124.099 119.950 -0.281 0.000 2.602 13 F HA 0.278 4.831 4.527 0.043 0.000 0.367 13 F C -1.462 174.259 175.800 -0.133 0.000 1.126 13 F CA -1.751 56.102 58.000 -0.244 0.000 1.321 13 F CB -0.063 38.783 39.000 -0.256 0.000 1.094 13 F HN 0.125 nan 8.300 nan 0.000 0.594 14 P HA 0.129 nan 4.420 nan 0.000 0.274 14 P C -1.015 176.302 177.300 0.028 0.000 1.231 14 P CA -0.530 62.562 63.100 -0.012 0.000 0.790 14 P CB 0.631 32.300 31.700 -0.052 0.000 0.951 15 R N 1.907 122.412 120.500 0.008 0.000 3.266 15 R HA 0.314 4.676 4.340 0.037 0.000 0.224 15 R C 0.123 176.425 176.300 0.003 0.000 1.525 15 R CA -0.218 55.890 56.100 0.012 0.000 1.364 15 R CB -0.825 29.475 30.300 0.000 0.000 1.276 15 R HN 0.417 nan 8.270 nan 0.000 0.660 16 L N 1.407 122.635 121.223 0.008 0.000 2.439 16 L HA 0.266 4.628 4.340 0.037 0.000 0.269 16 L C 1.009 177.878 176.870 -0.001 0.000 1.179 16 L CA -0.616 54.221 54.840 -0.005 0.000 0.828 16 L CB 0.452 42.502 42.059 -0.015 0.000 1.106 16 L HN 0.510 nan 8.230 nan 0.000 0.467 17 A N 2.808 125.624 122.820 -0.006 0.000 2.586 17 A HA 0.018 4.361 4.320 0.037 0.000 0.231 17 A C 0.201 177.784 177.584 -0.001 0.000 1.055 17 A CA 0.082 52.117 52.037 -0.004 0.000 0.756 17 A CB -0.034 18.963 19.000 -0.005 0.000 0.988 17 A HN 0.678 nan 8.150 nan 0.000 0.509 18 K N 0.143 120.542 120.400 -0.002 0.000 2.202 18 K HA 0.513 4.856 4.320 0.037 0.000 0.264 18 K C 0.400 176.997 176.600 -0.006 0.000 1.010 18 K CA 0.899 57.185 56.287 -0.002 0.000 0.940 18 K CB 0.651 33.149 32.500 -0.003 0.000 0.983 18 K HN 0.975 nan 8.250 nan 0.000 0.475 19 T N -1.723 112.821 114.554 -0.015 0.000 2.821 19 T HA 0.457 4.830 4.350 0.037 0.000 0.306 19 T C 0.781 175.448 174.700 -0.055 0.000 1.313 19 T CA -0.590 61.494 62.100 -0.026 0.000 1.012 19 T CB 1.489 70.341 68.868 -0.027 0.000 1.298 19 T HN 0.389 nan 8.240 nan 0.000 0.502 20 G N 0.332 109.101 108.800 -0.052 0.000 2.551 20 G HA2 0.149 4.131 3.960 0.037 0.000 0.216 20 G HA3 0.149 4.131 3.960 0.037 0.000 0.216 20 G C 0.390 175.197 174.900 -0.155 0.000 1.137 20 G CA 0.418 45.476 45.100 -0.070 0.000 0.798 20 G HN 1.038 nan 8.290 nan 0.000 0.536 21 D N -1.079 119.239 120.400 -0.136 0.000 2.423 21 D HA 0.140 4.803 4.640 0.037 0.000 0.255 21 D C -0.486 175.641 176.300 -0.288 0.000 1.174 21 D CA -0.456 53.460 54.000 -0.139 0.000 1.008 21 D CB 0.646 41.438 40.800 -0.014 0.000 1.101 21 D HN 0.181 nan 8.370 nan 0.000 0.516 22 H N -0.660 118.447 119.070 0.062 0.000 2.475 22 H HA 0.138 4.721 4.556 0.045 0.000 0.276 22 H C 1.170 176.543 175.328 0.076 0.000 1.126 22 H CA -0.307 55.783 56.048 0.071 0.000 1.023 22 H CB 0.793 30.593 29.762 0.064 0.000 1.669 22 H HN 0.316 nan 8.280 nan 0.000 0.573 23 R N 1.528 122.110 120.500 0.136 0.000 2.103 23 R HA -0.089 4.273 4.340 0.037 0.000 0.242 23 R C 2.159 178.573 176.300 0.190 0.000 1.142 23 R CA 1.403 57.584 56.100 0.135 0.000 0.960 23 R CB 0.021 30.381 30.300 0.101 0.000 0.858 23 R HN 0.282 nan 8.270 nan 0.000 0.439 24 R N -0.544 120.071 120.500 0.191 0.000 2.070 24 R HA -0.131 4.231 4.340 0.037 0.000 0.232 24 R C 2.251 178.724 176.300 0.289 0.000 1.138 24 R CA 1.681 57.936 56.100 0.259 0.000 0.936 24 R CB -0.773 29.571 30.300 0.073 0.000 0.839 24 R HN 0.195 nan 8.270 nan 0.000 0.429 25 I N 1.363 122.049 120.570 0.194 0.000 2.264 25 I HA -0.218 3.974 4.170 0.037 0.000 0.248 25 I C 1.899 178.109 176.117 0.154 0.000 1.111 25 I CA 1.421 62.818 61.300 0.163 0.000 1.382 25 I CB -0.129 37.953 38.000 0.138 0.000 1.060 25 I HN 0.135 nan 8.210 nan 0.000 0.418 26 L N -0.734 120.582 121.223 0.155 0.000 2.093 26 L HA -0.187 4.175 4.340 0.037 0.000 0.208 26 L C 2.379 179.323 176.870 0.123 0.000 1.085 26 L CA 1.666 56.575 54.840 0.116 0.000 0.755 26 L CB -1.077 41.045 42.059 0.105 0.000 0.904 26 L HN 0.176 nan 8.230 nan 0.000 0.435 27 T N 0.225 114.859 114.554 0.133 0.000 2.788 27 T HA -0.175 4.197 4.350 0.037 0.000 0.268 27 T C 1.776 176.503 174.700 0.045 0.000 1.044 27 T CA 1.328 63.447 62.100 0.032 0.000 1.139 27 T CB -0.148 68.684 68.868 -0.061 0.000 0.867 27 T HN 0.125 nan 8.240 nan 0.000 0.454 28 L N 0.750 122.076 121.223 0.172 0.000 2.044 28 L HA 0.182 4.545 4.340 0.037 0.000 0.205 28 L C 2.107 179.027 176.870 0.085 0.000 1.075 28 L CA 1.489 56.417 54.840 0.147 0.000 0.747 28 L CB -0.706 41.484 42.059 0.218 0.000 0.903 28 L HN 0.216 nan 8.230 nan 0.000 0.435 29 L N -0.650 120.629 121.223 0.092 0.000 2.079 29 L HA -0.255 4.108 4.340 0.037 0.000 0.210 29 L C 2.744 179.660 176.870 0.076 0.000 1.081 29 L CA 1.522 56.406 54.840 0.073 0.000 0.752 29 L CB -0.932 41.156 42.059 0.048 0.000 0.896 29 L HN 0.523 nan 8.230 nan 0.000 0.433 30 H N 0.545 119.619 119.070 0.007 0.000 2.321 30 H HA -0.160 4.421 4.556 0.042 0.000 0.300 30 H C 2.047 177.373 175.328 -0.002 0.000 1.087 30 H CA 1.684 57.731 56.048 -0.002 0.000 1.319 30 H CB 0.272 30.020 29.762 -0.022 0.000 1.379 30 H HN 0.320 nan 8.280 nan 0.000 0.501 31 A N 0.929 123.813 122.820 0.106 0.000 2.125 31 A HA -0.023 4.319 4.320 0.037 0.000 0.219 31 A C 2.450 180.019 177.584 -0.025 0.000 1.156 31 A CA 0.789 52.842 52.037 0.026 0.000 0.671 31 A CB -0.511 18.484 19.000 -0.008 0.000 0.794 31 A HN 0.452 nan 8.150 nan 0.000 0.459 32 L N -1.331 119.902 121.223 0.017 0.000 2.628 32 L HA 0.256 4.619 4.340 0.037 0.000 0.229 32 L C 1.407 178.396 176.870 0.199 0.000 1.137 32 L CA 0.425 55.341 54.840 0.126 0.000 0.909 32 L CB -0.045 42.096 42.059 0.137 0.000 1.137 32 L HN 0.529 nan 8.230 nan 0.000 0.470 33 G N 0.413 109.232 108.800 0.031 0.000 2.149 33 G HA2 -0.287 3.695 3.960 0.037 0.000 0.235 33 G HA3 -0.287 3.695 3.960 0.037 0.000 0.235 33 G C 0.206 175.103 174.900 -0.005 0.000 1.018 33 G CA -0.043 45.055 45.100 -0.004 0.000 0.728 33 G HN 0.469 nan 8.290 nan 0.000 0.508 34 N N -1.446 117.245 118.700 -0.015 0.000 2.669 34 N HA -0.163 4.599 4.740 0.037 0.000 0.266 34 N C -0.661 174.849 175.510 -0.000 0.000 1.024 34 N CA 1.199 54.241 53.050 -0.014 0.000 0.766 34 N CB -0.299 38.166 38.487 -0.037 0.000 0.898 34 N HN 0.510 nan 8.380 nan 0.000 0.548 35 P HA -0.182 nan 4.420 nan 0.000 0.226 35 P C 1.431 178.752 177.300 0.035 0.000 1.153 35 P CA 1.148 64.283 63.100 0.059 0.000 0.777 35 P CB 0.276 32.053 31.700 0.130 0.000 0.794 36 Q N 0.442 120.164 119.800 -0.129 0.000 2.436 36 Q HA -0.117 4.245 4.340 0.037 0.000 0.209 36 Q C 1.567 177.428 176.000 -0.232 0.000 0.965 36 Q CA 1.242 56.783 55.803 -0.437 0.000 0.910 36 Q CB -0.749 27.445 28.738 -0.906 0.000 0.980 36 Q HN 0.376 nan 8.270 nan 0.000 0.491 37 Q N 0.183 119.931 119.800 -0.087 0.000 2.398 37 Q HA 0.078 4.441 4.340 0.037 0.000 0.204 37 Q C 0.177 176.203 176.000 0.042 0.000 0.932 37 Q CA 0.262 56.045 55.803 -0.032 0.000 0.916 37 Q CB 0.474 29.190 28.738 -0.036 0.000 1.024 37 Q HN 0.458 nan 8.270 nan 0.000 0.504 38 Q N -0.753 119.086 119.800 0.065 0.000 2.193 38 Q HA 0.492 4.855 4.340 0.037 0.000 0.246 38 Q C 0.243 176.257 176.000 0.022 0.000 0.959 38 Q CA 0.128 55.952 55.803 0.034 0.000 0.904 38 Q CB 1.619 30.352 28.738 -0.009 0.000 1.238 38 Q HN 0.234 nan 8.270 nan 0.000 0.469 39 G N 0.729 109.476 108.800 -0.088 0.000 2.645 39 G HA2 -0.272 3.710 3.960 0.037 0.000 0.239 39 G HA3 -0.272 3.710 3.960 0.037 0.000 0.239 39 G C -0.913 173.794 174.900 -0.322 0.000 1.331 39 G CA -0.530 44.426 45.100 -0.241 0.000 0.890 39 G HN 0.534 nan 8.290 nan 0.000 0.572 40 R N -1.127 119.052 120.500 -0.536 0.000 2.807 40 R HA 0.711 5.073 4.340 0.037 0.000 0.276 40 R C -1.260 174.623 176.300 -0.694 0.000 0.979 40 R CA -0.693 55.177 56.100 -0.383 0.000 0.928 40 R CB 1.741 31.994 30.300 -0.078 0.000 1.191 40 R HN 0.560 nan 8.270 nan 0.000 0.471 41 Y N 0.681 120.996 120.300 0.026 0.000 2.588 41 Y HA 0.529 5.055 4.550 -0.041 0.000 0.343 41 Y C -0.356 175.567 175.900 0.037 0.000 1.065 41 Y CA -0.903 57.195 58.100 -0.004 0.000 1.038 41 Y CB 1.938 40.395 38.460 -0.005 0.000 1.297 41 Y HN 0.258 nan 8.280 nan 0.000 0.467 42 I N 1.720 122.394 120.570 0.173 0.000 2.439 42 I HA 0.230 4.422 4.170 0.037 0.000 0.285 42 I C -0.886 175.365 176.117 0.224 0.000 1.021 42 I CA -0.414 60.980 61.300 0.156 0.000 1.091 42 I CB 1.401 39.424 38.000 0.039 0.000 1.242 42 I HN 0.666 nan 8.210 nan 0.000 0.439 43 H N 5.879 125.031 119.070 0.137 0.000 2.604 43 H HA 0.556 5.146 4.556 0.057 0.000 0.306 43 H C -1.110 174.285 175.328 0.113 0.000 1.075 43 H CA -0.656 55.470 56.048 0.129 0.000 1.357 43 H CB 1.223 31.052 29.762 0.112 0.000 1.426 43 H HN 0.269 nan 8.280 nan 0.000 0.470 44 V N 4.448 124.518 119.914 0.260 0.000 2.604 44 V HA 0.348 4.491 4.120 0.037 0.000 0.305 44 V C 0.132 176.262 176.094 0.060 0.000 1.043 44 V CA -0.603 61.773 62.300 0.126 0.000 0.888 44 V CB 1.835 33.740 31.823 0.137 0.000 0.995 44 V HN 0.831 nan 8.190 nan 0.000 0.429 45 T N 1.831 116.401 114.554 0.027 0.000 2.816 45 T HA 0.889 5.262 4.350 0.037 0.000 0.299 45 T C -0.591 174.138 174.700 0.048 0.000 1.230 45 T CA 0.177 62.289 62.100 0.020 0.000 1.007 45 T CB 1.972 70.821 68.868 -0.032 0.000 1.289 45 T HN 1.670 nan 8.240 nan 0.000 0.508 46 G N 0.595 109.430 108.800 0.058 0.000 2.343 46 G HA2 0.314 4.297 3.960 0.037 0.000 0.298 46 G HA3 0.314 4.297 3.960 0.037 0.000 0.298 46 G C 0.396 175.350 174.900 0.090 0.000 1.644 46 G CA 0.280 45.421 45.100 0.069 0.000 0.958 46 G HN 0.718 nan 8.290 nan 0.000 0.702 47 T N 0.361 114.961 114.554 0.078 0.000 2.737 47 T HA 0.036 4.408 4.350 0.037 0.000 0.265 47 T C 0.991 175.726 174.700 0.058 0.000 1.038 47 T CA 1.656 63.799 62.100 0.072 0.000 1.144 47 T CB -0.374 68.482 68.868 -0.020 0.000 0.866 47 T HN 0.782 nan 8.240 nan 0.000 0.434 48 N N -0.771 117.946 118.700 0.028 0.000 2.242 48 N HA 0.474 5.237 4.740 0.037 0.000 0.292 48 N C 0.316 175.842 175.510 0.027 0.000 1.125 48 N CA -0.383 52.679 53.050 0.020 0.000 0.783 48 N CB 2.424 40.883 38.487 -0.048 0.000 1.558 48 N HN 0.245 nan 8.380 nan 0.000 0.472 49 G N 0.807 109.635 108.800 0.048 0.000 2.213 49 G HA2 -0.366 3.617 3.960 0.037 0.000 0.236 49 G HA3 -0.366 3.617 3.960 0.037 0.000 0.236 49 G C 0.763 175.720 174.900 0.095 0.000 0.991 49 G CA 0.553 45.684 45.100 0.051 0.000 0.629 49 G HN 0.687 nan 8.290 nan 0.000 0.517 50 K N 0.915 121.377 120.400 0.104 0.000 2.001 50 K HA -0.073 4.270 4.320 0.037 0.000 0.214 50 K C 2.516 179.200 176.600 0.140 0.000 1.050 50 K CA 2.237 58.592 56.287 0.112 0.000 0.934 50 K CB -0.389 32.170 32.500 0.099 0.000 0.718 50 K HN 0.345 nan 8.250 nan 0.000 0.443 51 S N 0.004 115.807 115.700 0.173 0.000 2.402 51 S HA -0.079 4.414 4.470 0.037 0.000 0.229 51 S C 1.849 176.609 174.600 0.267 0.000 1.021 51 S CA 1.537 59.864 58.200 0.212 0.000 0.974 51 S CB -0.213 63.160 63.200 0.289 0.000 0.800 51 S HN 0.455 nan 8.310 nan 0.000 0.484 52 T N 2.367 117.092 114.554 0.285 0.000 2.737 52 T HA -0.006 4.367 4.350 0.037 0.000 0.265 52 T C 2.185 177.106 174.700 0.368 0.000 1.038 52 T CA 1.229 63.561 62.100 0.388 0.000 1.144 52 T CB -0.457 68.500 68.868 0.149 0.000 0.866 52 T HN 0.454 nan 8.240 nan 0.000 0.434 53 A N 1.572 124.524 122.820 0.219 0.000 1.858 53 A HA 0.166 4.508 4.320 0.037 0.000 0.216 53 A C 2.672 180.367 177.584 0.186 0.000 1.190 53 A CA 1.885 54.034 52.037 0.187 0.000 0.617 53 A CB -1.262 17.819 19.000 0.134 0.000 0.827 53 A HN 0.491 nan 8.150 nan 0.000 0.443 54 A N 0.260 123.174 122.820 0.157 0.000 1.892 54 A HA -0.287 4.055 4.320 0.037 0.000 0.218 54 A C 1.989 179.627 177.584 0.089 0.000 1.188 54 A CA 2.414 54.516 52.037 0.108 0.000 0.631 54 A CB -0.886 18.172 19.000 0.096 0.000 0.822 54 A HN 0.638 nan 8.150 nan 0.000 0.447 55 N N -0.113 118.667 118.700 0.134 0.000 2.120 55 N HA -0.068 4.695 4.740 0.037 0.000 0.188 55 N C 1.732 177.333 175.510 0.151 0.000 1.024 55 N CA 1.954 55.050 53.050 0.077 0.000 0.852 55 N CB -0.357 38.123 38.487 -0.011 0.000 1.003 55 N HN 0.378 nan 8.380 nan 0.000 0.424 56 A N 0.481 123.495 122.820 0.323 0.000 1.898 56 A HA -0.046 4.297 4.320 0.037 0.000 0.216 56 A C 2.294 180.011 177.584 0.222 0.000 1.181 56 A CA 1.107 53.371 52.037 0.378 0.000 0.620 56 A CB -0.788 18.480 19.000 0.447 0.000 0.819 56 A HN 0.385 nan 8.150 nan 0.000 0.442 57 I N -0.086 120.572 120.570 0.146 0.000 2.194 57 I HA -0.341 3.852 4.170 0.037 0.000 0.246 57 I C 2.980 179.109 176.117 0.020 0.000 1.093 57 I CA 1.197 62.538 61.300 0.069 0.000 1.355 57 I CB -0.382 37.639 38.000 0.035 0.000 1.046 57 I HN 0.376 nan 8.210 nan 0.000 0.413 58 A N 0.107 122.922 122.820 -0.007 0.000 1.877 58 A HA -0.245 4.098 4.320 0.037 0.000 0.216 58 A C 2.238 179.825 177.584 0.005 0.000 1.186 58 A CA 1.605 53.599 52.037 -0.071 0.000 0.620 58 A CB -0.942 17.956 19.000 -0.169 0.000 0.822 58 A HN 0.417 nan 8.150 nan 0.000 0.443 59 H N -0.638 118.507 119.070 0.125 0.000 2.353 59 H HA -0.090 4.491 4.556 0.042 0.000 0.300 59 H C 2.350 177.698 175.328 0.033 0.000 1.090 59 H CA 1.772 57.840 56.048 0.033 0.000 1.327 59 H CB -0.489 29.235 29.762 -0.063 0.000 1.383 59 H HN 0.286 nan 8.280 nan 0.000 0.508 60 V N 1.287 121.303 119.914 0.171 0.000 2.261 60 V HA -0.229 3.913 4.120 0.037 0.000 0.246 60 V C 2.843 178.995 176.094 0.098 0.000 1.047 60 V CA 1.396 63.765 62.300 0.116 0.000 1.015 60 V CB -0.624 31.256 31.823 0.095 0.000 0.642 60 V HN 0.255 nan 8.190 nan 0.000 0.446 61 L N -0.488 120.768 121.223 0.055 0.000 2.141 61 L HA -0.172 4.190 4.340 0.037 0.000 0.209 61 L C 2.526 179.421 176.870 0.042 0.000 1.094 61 L CA 1.482 56.342 54.840 0.033 0.000 0.763 61 L CB -0.616 41.364 42.059 -0.131 0.000 0.908 61 L HN 0.401 nan 8.230 nan 0.000 0.437 62 E N 0.311 120.528 120.200 0.027 0.000 2.110 62 E HA -0.192 4.181 4.350 0.037 0.000 0.193 62 E C 2.270 178.918 176.600 0.080 0.000 0.988 62 E CA 1.123 57.544 56.400 0.036 0.000 0.804 62 E CB -0.118 29.612 29.700 0.050 0.000 0.745 62 E HN 0.484 nan 8.360 nan 0.000 0.458 63 A N 1.078 123.956 122.820 0.097 0.000 2.067 63 A HA -0.120 4.222 4.320 0.037 0.000 0.219 63 A C 2.167 179.820 177.584 0.116 0.000 1.158 63 A CA 1.409 53.501 52.037 0.092 0.000 0.661 63 A CB -0.332 18.716 19.000 0.079 0.000 0.801 63 A HN 0.289 nan 8.150 nan 0.000 0.452 64 S N -2.254 113.551 115.700 0.176 0.000 2.562 64 S HA 0.377 4.869 4.470 0.037 0.000 0.221 64 S C 1.328 176.154 174.600 0.378 0.000 0.975 64 S CA 1.032 59.387 58.200 0.258 0.000 0.918 64 S CB -0.063 63.387 63.200 0.417 0.000 0.772 64 S HN 1.766 nan 8.310 nan 0.000 0.531 65 G N 0.309 109.288 108.800 0.298 0.000 2.192 65 G HA2 -0.138 3.844 3.960 0.037 0.000 0.193 65 G HA3 -0.138 3.844 3.960 0.037 0.000 0.193 65 G C -0.172 174.852 174.900 0.206 0.000 0.999 65 G CA -0.138 45.144 45.100 0.303 0.000 0.659 65 G HN 0.464 nan 8.290 nan 0.000 0.503 66 L N 1.245 122.508 121.223 0.066 0.000 2.360 66 L HA 0.610 4.973 4.340 0.037 0.000 0.271 66 L C 0.460 177.245 176.870 -0.141 0.000 1.057 66 L CA -0.666 54.063 54.840 -0.185 0.000 0.803 66 L CB 1.579 43.401 42.059 -0.394 0.000 1.207 66 L HN 0.051 nan 8.230 nan 0.000 0.445 67 T N 1.962 116.406 114.554 -0.183 0.000 2.728 67 T HA 0.380 4.753 4.350 0.037 0.000 0.296 67 T C -0.193 174.371 174.700 -0.227 0.000 0.940 67 T CA -0.337 61.667 62.100 -0.161 0.000 1.013 67 T CB 0.846 69.625 68.868 -0.149 0.000 0.912 67 T HN 0.185 nan 8.240 nan 0.000 0.484 68 V N 3.251 123.035 119.914 -0.218 0.000 2.417 68 V HA 0.690 4.832 4.120 0.037 0.000 0.291 68 V C 0.846 176.736 176.094 -0.340 0.000 1.024 68 V CA -0.944 61.179 62.300 -0.296 0.000 0.861 68 V CB 1.687 33.352 31.823 -0.263 0.000 0.985 68 V HN 0.952 nan 8.190 nan 0.000 0.436 69 G N 3.421 111.904 108.800 -0.528 0.000 2.400 69 G HA2 0.621 4.604 3.960 0.037 0.000 0.301 69 G HA3 0.621 4.604 3.960 0.037 0.000 0.301 69 G C -1.324 173.163 174.900 -0.689 0.000 1.154 69 G CA -0.360 44.244 45.100 -0.827 0.000 0.852 69 G HN 0.600 nan 8.290 nan 0.000 0.511 70 L N 1.445 122.456 121.223 -0.353 0.000 2.476 70 L HA 0.553 4.916 4.340 0.037 0.000 0.269 70 L C -1.969 175.054 176.870 0.255 0.000 0.965 70 L CA -1.180 53.591 54.840 -0.116 0.000 0.845 70 L CB 1.893 43.809 42.059 -0.238 0.000 1.259 70 L HN 0.501 nan 8.230 nan 0.000 0.403 71 Y N 4.258 124.627 120.300 0.115 0.000 2.402 71 Y HA 0.723 5.306 4.550 0.055 0.000 0.332 71 Y C -0.311 175.633 175.900 0.074 0.000 0.960 71 Y CA -0.196 57.990 58.100 0.144 0.000 1.228 71 Y CB 1.145 39.695 38.460 0.150 0.000 1.120 71 Y HN 0.772 nan 8.280 nan 0.000 0.491 72 T N 2.546 117.010 114.554 -0.151 0.000 2.838 72 T HA 0.533 4.905 4.350 0.037 0.000 0.292 72 T C -1.129 173.458 174.700 -0.188 0.000 1.113 72 T CA -0.679 61.335 62.100 -0.143 0.000 1.008 72 T CB 1.168 70.023 68.868 -0.021 0.000 1.259 72 T HN 0.386 nan 8.240 nan 0.000 0.520 73 S N 3.874 119.517 115.700 -0.094 0.000 2.415 73 S HA 0.464 4.956 4.470 0.037 0.000 0.313 73 S C -2.304 172.303 174.600 0.011 0.000 1.067 73 S CA -0.878 57.265 58.200 -0.095 0.000 1.099 73 S CB 0.799 63.930 63.200 -0.114 0.000 0.991 73 S HN 0.578 nan 8.310 nan 0.000 0.491 74 P HA 0.238 nan 4.420 nan 0.000 0.274 74 P C -0.022 177.381 177.300 0.170 0.000 1.237 74 P CA -0.464 62.724 63.100 0.148 0.000 0.793 74 P CB 0.602 32.343 31.700 0.069 0.000 0.977 75 F N -0.245 119.706 119.950 0.001 0.000 2.374 75 F HA 0.218 4.766 4.527 0.035 0.000 0.291 75 F C 1.527 177.326 175.800 -0.001 0.000 1.084 75 F CA 0.263 58.262 58.000 -0.002 0.000 1.413 75 F CB -0.443 38.569 39.000 0.021 0.000 1.099 75 F HN 0.074 nan 8.300 nan 0.000 0.534 76 I N 2.026 122.725 120.570 0.216 0.000 2.533 76 I HA -0.070 4.122 4.170 0.037 0.000 0.284 76 I C 1.004 177.176 176.117 0.092 0.000 1.109 76 I CA 0.114 61.490 61.300 0.128 0.000 1.412 76 I CB 0.675 38.747 38.000 0.119 0.000 1.396 76 I HN 0.018 nan 8.210 nan 0.000 0.543 77 M N 5.905 125.547 119.600 0.071 0.000 2.654 77 M HA 0.082 4.584 4.480 0.037 0.000 0.217 77 M C 0.613 176.980 176.300 0.111 0.000 1.183 77 M CA 0.331 55.671 55.300 0.066 0.000 0.991 77 M CB -1.009 31.617 32.600 0.043 0.000 1.749 77 M HN 0.470 nan 8.290 nan 0.000 0.475 78 R N -0.132 120.441 120.500 0.123 0.000 2.265 78 R HA 0.085 4.447 4.340 0.037 0.000 0.314 78 R C 0.814 177.233 176.300 0.198 0.000 1.053 78 R CA -0.221 55.986 56.100 0.179 0.000 0.931 78 R CB 0.620 31.015 30.300 0.158 0.000 1.024 78 R HN 0.082 nan 8.270 nan 0.000 0.457 79 F N 4.543 124.583 119.950 0.150 0.000 2.063 79 F HA -0.362 4.187 4.527 0.036 0.000 0.298 79 F C 1.238 177.111 175.800 0.122 0.000 1.105 79 F CA 2.483 60.566 58.000 0.140 0.000 1.215 79 F CB -0.096 38.984 39.000 0.133 0.000 0.972 79 F HN 0.696 nan 8.300 nan 0.000 0.483 80 N N 0.263 119.125 118.700 0.270 0.000 2.247 80 N HA -0.237 4.525 4.740 0.037 0.000 0.189 80 N C 1.496 177.004 175.510 -0.002 0.000 1.009 80 N CA 1.552 54.689 53.050 0.146 0.000 0.872 80 N CB -0.424 38.169 38.487 0.177 0.000 0.980 80 N HN 0.425 nan 8.380 nan 0.000 0.436 81 E N 0.076 120.272 120.200 -0.007 0.000 2.409 81 E HA -0.008 4.364 4.350 0.037 0.000 0.198 81 E C 1.479 178.044 176.600 -0.059 0.000 1.024 81 E CA 0.471 56.866 56.400 -0.008 0.000 0.861 81 E CB 0.165 29.884 29.700 0.031 0.000 0.788 81 E HN 0.349 nan 8.360 nan 0.000 0.521 82 R N -0.485 119.910 120.500 -0.175 0.000 2.153 82 R HA 0.055 4.417 4.340 0.037 0.000 0.218 82 R C -0.094 176.202 176.300 -0.008 0.000 1.072 82 R CA 0.531 56.520 56.100 -0.184 0.000 0.990 82 R CB 0.233 30.305 30.300 -0.381 0.000 0.889 82 R HN 0.058 nan 8.270 nan 0.000 0.452 83 I N 1.192 121.768 120.570 0.010 0.000 2.382 83 I HA 0.258 4.450 4.170 0.037 0.000 0.285 83 I C -0.362 175.856 176.117 0.168 0.000 1.007 83 I CA 0.088 61.473 61.300 0.141 0.000 1.142 83 I CB 1.582 39.536 38.000 -0.076 0.000 1.289 83 I HN -0.095 nan 8.210 nan 0.000 0.453 84 M N 6.332 126.088 119.600 0.261 0.000 2.619 84 M HA 0.657 5.160 4.480 0.037 0.000 0.297 84 M C -0.961 175.454 176.300 0.192 0.000 1.229 84 M CA -0.641 54.756 55.300 0.162 0.000 0.860 84 M CB 3.004 35.586 32.600 -0.031 0.000 1.741 84 M HN 0.223 nan 8.290 nan 0.000 0.462 85 I N 1.544 122.185 120.570 0.119 0.000 2.468 85 I HA 0.237 4.429 4.170 0.037 0.000 0.285 85 I C -0.954 175.155 176.117 -0.014 0.000 1.039 85 I CA -0.391 60.930 61.300 0.035 0.000 1.074 85 I CB 1.848 39.887 38.000 0.066 0.000 1.228 85 I HN 0.746 nan 8.210 nan 0.000 0.436 86 D N 4.978 125.337 120.400 -0.070 0.000 2.708 86 D HA -0.242 4.420 4.640 0.037 0.000 0.236 86 D C 0.361 176.712 176.300 0.084 0.000 1.146 86 D CA 1.149 55.148 54.000 -0.001 0.000 0.662 86 D CB -1.189 39.614 40.800 0.005 0.000 1.059 86 D HN 0.808 nan 8.370 nan 0.000 0.428 87 H N -2.681 116.339 119.070 -0.084 0.000 2.921 87 H HA -0.216 4.365 4.556 0.042 0.000 0.281 87 H C 0.125 175.447 175.328 -0.010 0.000 1.165 87 H CA 1.486 57.492 56.048 -0.070 0.000 1.151 87 H CB -0.750 28.953 29.762 -0.098 0.000 1.311 87 H HN 0.298 nan 8.280 nan 0.000 0.361 88 E N 1.126 121.367 120.200 0.069 0.000 2.113 88 E HA 0.347 4.720 4.350 0.037 0.000 0.273 88 E C -2.626 174.022 176.600 0.079 0.000 0.924 88 E CA -2.593 53.850 56.400 0.072 0.000 0.764 88 E CB 0.991 30.731 29.700 0.067 0.000 1.104 88 E HN 0.024 nan 8.360 nan 0.000 0.406 89 P HA -0.014 nan 4.420 nan 0.000 0.266 89 P C -0.067 177.276 177.300 0.071 0.000 1.193 89 P CA 0.013 63.150 63.100 0.062 0.000 0.770 89 P CB 0.404 32.136 31.700 0.053 0.000 0.836 90 I N 4.179 124.775 120.570 0.044 0.000 2.668 90 I HA 0.049 4.241 4.170 0.037 0.000 0.285 90 I C -2.108 174.025 176.117 0.027 0.000 1.168 90 I CA -1.885 59.411 61.300 -0.005 0.000 1.424 90 I CB 0.552 38.383 38.000 -0.282 0.000 1.377 90 I HN 0.254 nan 8.210 nan 0.000 0.560 91 P HA 0.047 nan 4.420 nan 0.000 0.269 91 P C -0.161 177.151 177.300 0.019 0.000 1.209 91 P CA -0.091 63.025 63.100 0.027 0.000 0.776 91 P CB 0.534 32.261 31.700 0.046 0.000 0.876 92 D N 1.951 122.314 120.400 -0.061 0.000 2.116 92 D HA -0.201 4.461 4.640 0.037 0.000 0.193 92 D C 1.912 178.257 176.300 0.074 0.000 0.998 92 D CA 2.087 56.033 54.000 -0.090 0.000 0.836 92 D CB -0.775 39.752 40.800 -0.454 0.000 0.951 92 D HN 0.373 nan 8.370 nan 0.000 0.449 93 A N 0.599 123.442 122.820 0.038 0.000 1.969 93 A HA 0.035 4.378 4.320 0.037 0.000 0.218 93 A C 2.246 179.886 177.584 0.093 0.000 1.169 93 A CA 1.985 54.063 52.037 0.068 0.000 0.635 93 A CB -0.538 18.490 19.000 0.046 0.000 0.810 93 A HN 0.245 nan 8.150 nan 0.000 0.445 94 A N -0.841 122.035 122.820 0.094 0.000 2.016 94 A HA 0.156 4.499 4.320 0.037 0.000 0.217 94 A C 2.022 179.663 177.584 0.096 0.000 1.162 94 A CA 1.383 53.493 52.037 0.123 0.000 0.662 94 A CB -0.402 18.693 19.000 0.159 0.000 0.812 94 A HN 0.601 nan 8.150 nan 0.000 0.450 95 L N -0.194 121.079 121.223 0.083 0.000 2.072 95 L HA -0.030 4.332 4.340 0.037 0.000 0.205 95 L C 2.280 179.221 176.870 0.119 0.000 1.079 95 L CA 1.690 56.586 54.840 0.094 0.000 0.752 95 L CB -0.578 41.596 42.059 0.191 0.000 0.906 95 L HN 0.118 nan 8.230 nan 0.000 0.436 96 V N 0.501 120.498 119.914 0.138 0.000 2.343 96 V HA -0.280 3.862 4.120 0.037 0.000 0.247 96 V C 2.398 178.545 176.094 0.089 0.000 1.051 96 V CA 1.965 64.329 62.300 0.106 0.000 1.036 96 V CB -0.873 31.018 31.823 0.112 0.000 0.654 96 V HN 0.515 nan 8.190 nan 0.000 0.451 97 N N 0.194 118.960 118.700 0.109 0.000 2.216 97 N HA -0.036 4.726 4.740 0.037 0.000 0.183 97 N C 1.868 177.459 175.510 0.135 0.000 1.017 97 N CA 1.504 54.627 53.050 0.122 0.000 0.861 97 N CB -0.454 38.118 38.487 0.142 0.000 0.986 97 N HN 0.471 nan 8.380 nan 0.000 0.428 98 A N 0.699 123.613 122.820 0.157 0.000 1.877 98 A HA -0.073 4.270 4.320 0.037 0.000 0.216 98 A C 2.472 180.068 177.584 0.020 0.000 1.186 98 A CA 1.272 53.383 52.037 0.124 0.000 0.620 98 A CB -0.871 18.252 19.000 0.205 0.000 0.822 98 A HN 0.087 nan 8.150 nan 0.000 0.443 99 V N -0.091 119.879 119.914 0.093 0.000 2.392 99 V HA -0.278 3.865 4.120 0.037 0.000 0.249 99 V C 3.034 179.207 176.094 0.132 0.000 1.059 99 V CA 1.998 64.414 62.300 0.193 0.000 1.051 99 V CB -1.133 30.811 31.823 0.202 0.000 0.658 99 V HN 0.631 nan 8.190 nan 0.000 0.455 100 A N -0.854 121.997 122.820 0.051 0.000 1.898 100 A HA -0.214 4.128 4.320 0.037 0.000 0.216 100 A C 2.092 179.667 177.584 -0.016 0.000 1.181 100 A CA 1.855 53.893 52.037 0.001 0.000 0.620 100 A CB -0.663 18.346 19.000 0.015 0.000 0.819 100 A HN 0.501 nan 8.150 nan 0.000 0.442 101 F N 0.733 120.570 119.950 -0.188 0.000 2.102 101 F HA -0.149 4.401 4.527 0.038 0.000 0.298 101 F C 2.285 177.879 175.800 -0.343 0.000 1.105 101 F CA 1.991 59.797 58.000 -0.322 0.000 1.239 101 F CB -0.218 38.398 39.000 -0.640 0.000 0.991 101 F HN 0.032 nan 8.300 nan 0.000 0.474 102 V N 0.892 120.642 119.914 -0.273 0.000 2.427 102 V HA -0.267 3.876 4.120 0.037 0.000 0.248 102 V C 2.534 178.607 176.094 -0.035 0.000 1.051 102 V CA 2.090 64.221 62.300 -0.282 0.000 1.048 102 V CB -0.884 30.675 31.823 -0.439 0.000 0.666 102 V HN 0.316 nan 8.190 nan 0.000 0.456 103 R N 0.640 121.216 120.500 0.128 0.000 2.081 103 R HA -0.165 4.197 4.340 0.037 0.000 0.235 103 R C 2.329 178.647 176.300 0.031 0.000 1.131 103 R CA 1.713 57.940 56.100 0.211 0.000 0.960 103 R CB -0.467 29.880 30.300 0.077 0.000 0.856 103 R HN 0.457 nan 8.270 nan 0.000 0.436 104 A N 0.903 123.655 122.820 -0.113 0.000 1.908 104 A HA -0.147 4.196 4.320 0.037 0.000 0.218 104 A C 2.394 179.876 177.584 -0.170 0.000 1.181 104 A CA 1.860 53.800 52.037 -0.160 0.000 0.627 104 A CB -0.842 18.008 19.000 -0.250 0.000 0.818 104 A HN 0.574 nan 8.150 nan 0.000 0.445 105 A N -0.481 122.181 122.820 -0.262 0.000 1.877 105 A HA -0.062 4.280 4.320 0.037 0.000 0.216 105 A C 2.210 179.764 177.584 -0.051 0.000 1.186 105 A CA 1.466 53.377 52.037 -0.210 0.000 0.620 105 A CB -0.631 18.199 19.000 -0.283 0.000 0.822 105 A HN 0.523 nan 8.150 nan 0.000 0.443 106 L N -0.328 120.925 121.223 0.050 0.000 2.042 106 L HA -0.220 4.143 4.340 0.037 0.000 0.210 106 L C 2.454 179.424 176.870 0.166 0.000 1.076 106 L CA 2.156 57.120 54.840 0.206 0.000 0.749 106 L CB -0.457 41.814 42.059 0.353 0.000 0.893 106 L HN 0.551 nan 8.230 nan 0.000 0.432 107 E N -0.771 119.484 120.200 0.091 0.000 2.208 107 E HA -0.184 4.189 4.350 0.037 0.000 0.193 107 E C 2.182 178.795 176.600 0.023 0.000 0.988 107 E CA 0.494 56.929 56.400 0.059 0.000 0.828 107 E CB 0.053 29.767 29.700 0.025 0.000 0.763 107 E HN 0.497 nan 8.360 nan 0.000 0.478 108 R N 0.508 121.000 120.500 -0.012 0.000 2.090 108 R HA -0.032 4.330 4.340 0.037 0.000 0.228 108 R C 2.437 178.716 176.300 -0.035 0.000 1.110 108 R CA 0.701 56.781 56.100 -0.033 0.000 0.973 108 R CB -0.194 30.069 30.300 -0.061 0.000 0.869 108 R HN 0.169 nan 8.270 nan 0.000 0.440 109 L N 0.750 121.947 121.223 -0.043 0.000 2.017 109 L HA -0.219 4.143 4.340 0.037 0.000 0.208 109 L C 2.375 179.228 176.870 -0.029 0.000 1.073 109 L CA 1.520 56.285 54.840 -0.125 0.000 0.745 109 L CB -0.411 41.483 42.059 -0.276 0.000 0.894 109 L HN 0.228 nan 8.230 nan 0.000 0.432 110 Q N -0.612 119.252 119.800 0.107 0.000 2.364 110 Q HA -0.270 4.093 4.340 0.037 0.000 0.209 110 Q C 2.054 178.093 176.000 0.064 0.000 0.977 110 Q CA 1.119 57.009 55.803 0.144 0.000 0.885 110 Q CB -0.098 28.734 28.738 0.156 0.000 0.941 110 Q HN 0.514 nan 8.270 nan 0.000 0.464 111 Q N 0.427 120.244 119.800 0.028 0.000 2.311 111 Q HA -0.146 4.216 4.340 0.037 0.000 0.203 111 Q C 1.630 177.629 176.000 -0.001 0.000 0.954 111 Q CA 0.878 56.687 55.803 0.010 0.000 0.885 111 Q CB 0.333 29.069 28.738 -0.003 0.000 0.963 111 Q HN 0.440 nan 8.270 nan 0.000 0.471 112 Q N 0.111 119.903 119.800 -0.014 0.000 2.107 112 Q HA -0.045 4.317 4.340 0.037 0.000 0.195 112 Q C 0.067 176.061 176.000 -0.010 0.000 0.964 112 Q CA 0.803 56.590 55.803 -0.027 0.000 0.833 112 Q CB 0.429 29.129 28.738 -0.063 0.000 0.910 112 Q HN 0.383 nan 8.270 nan 0.000 0.465 113 Q N -0.675 119.129 119.800 0.007 0.000 2.454 113 Q HA 0.623 4.986 4.340 0.037 0.000 0.255 113 Q C -0.008 176.051 176.000 0.098 0.000 1.034 113 Q CA -0.160 55.671 55.803 0.048 0.000 0.736 113 Q CB 1.582 30.354 28.738 0.057 0.000 1.210 113 Q HN 0.125 nan 8.270 nan 0.000 0.500 114 A N 3.214 126.074 122.820 0.066 0.000 1.971 114 A HA -0.319 4.023 4.320 0.037 0.000 0.222 114 A C 1.755 179.385 177.584 0.076 0.000 1.182 114 A CA 2.514 54.589 52.037 0.063 0.000 0.649 114 A CB -1.111 17.910 19.000 0.035 0.000 0.818 114 A HN 0.935 nan 8.150 nan 0.000 0.458 115 D N -2.036 118.414 120.400 0.083 0.000 2.340 115 D HA 0.358 5.021 4.640 0.037 0.000 0.220 115 D C 0.441 176.792 176.300 0.086 0.000 1.039 115 D CA -0.128 53.910 54.000 0.064 0.000 0.866 115 D CB -0.427 40.400 40.800 0.044 0.000 0.913 115 D HN 0.442 nan 8.370 nan 0.000 0.523 116 F N 1.375 121.335 119.950 0.016 0.000 2.484 116 F HA 0.457 5.004 4.527 0.034 0.000 0.360 116 F C 0.249 176.077 175.800 0.046 0.000 1.101 116 F CA -0.221 57.798 58.000 0.030 0.000 1.251 116 F CB 0.782 39.801 39.000 0.031 0.000 1.132 116 F HN 0.066 nan 8.300 nan 0.000 0.570 117 N N 2.639 120.736 118.700 -1.005 0.000 3.185 117 N HA 0.558 5.321 4.740 0.037 0.000 0.238 117 N C -1.767 173.367 175.510 -0.626 0.000 1.451 117 N CA -0.111 52.571 53.050 -0.613 0.000 0.888 117 N CB 1.993 40.340 38.487 -0.234 0.000 1.413 117 N HN 0.487 nan 8.380 nan 0.000 0.511 118 V N -2.209 117.599 119.914 -0.177 0.000 3.160 118 V HA 0.800 4.943 4.120 0.037 0.000 0.310 118 V C 0.577 176.735 176.094 0.105 0.000 1.181 118 V CA -0.674 61.596 62.300 -0.051 0.000 1.047 118 V CB 0.965 32.805 31.823 0.028 0.000 1.068 118 V HN 0.809 nan 8.190 nan 0.000 0.441 119 T N -2.131 112.469 114.554 0.077 0.000 2.770 119 T HA 0.343 4.715 4.350 0.037 0.000 0.281 119 T C 0.915 175.655 174.700 0.067 0.000 0.981 119 T CA 0.689 62.857 62.100 0.112 0.000 0.955 119 T CB 1.203 70.139 68.868 0.115 0.000 1.060 119 T HN 1.021 nan 8.240 nan 0.000 0.531 120 E N -0.471 119.791 120.200 0.103 0.000 2.047 120 E HA -0.122 4.250 4.350 0.037 0.000 0.191 120 E C 1.662 178.335 176.600 0.122 0.000 0.987 120 E CA 0.781 57.192 56.400 0.018 0.000 0.799 120 E CB -0.216 29.573 29.700 0.148 0.000 0.752 120 E HN 0.649 nan 8.360 nan 0.000 0.449 121 F N 1.982 121.959 119.950 0.046 0.000 2.234 121 F HA -0.081 4.474 4.527 0.047 0.000 0.299 121 F C 1.847 177.697 175.800 0.084 0.000 1.087 121 F CA 1.449 59.501 58.000 0.086 0.000 1.340 121 F CB 0.008 39.053 39.000 0.074 0.000 1.031 121 F HN 0.054 nan 8.300 nan 0.000 0.500 122 E N -0.878 119.352 120.200 0.049 0.000 2.072 122 E HA -0.215 4.157 4.350 0.037 0.000 0.191 122 E C 2.108 178.647 176.600 -0.102 0.000 0.985 122 E CA 1.323 57.699 56.400 -0.041 0.000 0.801 122 E CB -0.494 29.235 29.700 0.048 0.000 0.750 122 E HN 0.468 nan 8.360 nan 0.000 0.452 123 F N 1.595 121.375 119.950 -0.284 0.000 2.075 123 F HA -0.193 4.364 4.527 0.050 0.000 0.297 123 F C 2.047 177.685 175.800 -0.270 0.000 1.113 123 F CA 1.454 59.222 58.000 -0.388 0.000 1.218 123 F CB -0.123 38.318 39.000 -0.931 0.000 0.984 123 F HN -0.110 nan 8.300 nan 0.000 0.472 124 I N -0.314 120.253 120.570 -0.005 0.000 2.208 124 I HA -0.344 3.848 4.170 0.037 0.000 0.245 124 I C 2.241 178.199 176.117 -0.265 0.000 1.097 124 I CA 1.828 63.136 61.300 0.013 0.000 1.363 124 I CB -0.945 37.215 38.000 0.267 0.000 1.051 124 I HN 0.189 nan 8.210 nan 0.000 0.413 125 T N 0.691 115.004 114.554 -0.401 0.000 2.746 125 T HA -0.147 4.226 4.350 0.037 0.000 0.267 125 T C 2.075 176.470 174.700 -0.508 0.000 1.039 125 T CA 1.469 63.173 62.100 -0.659 0.000 1.142 125 T CB -0.318 68.166 68.868 -0.640 0.000 0.866 125 T HN 0.487 nan 8.240 nan 0.000 0.444 126 A N 1.184 123.830 122.820 -0.291 0.000 1.902 126 A HA 0.019 4.362 4.320 0.037 0.000 0.217 126 A C 2.291 179.782 177.584 -0.156 0.000 1.181 126 A CA 1.310 53.269 52.037 -0.131 0.000 0.623 126 A CB -0.913 17.997 19.000 -0.150 0.000 0.818 126 A HN 0.494 nan 8.150 nan 0.000 0.443 127 L N -0.510 120.511 121.223 -0.336 0.000 2.083 127 L HA -0.091 4.272 4.340 0.037 0.000 0.209 127 L C 2.415 179.186 176.870 -0.164 0.000 1.083 127 L CA 1.622 56.313 54.840 -0.248 0.000 0.752 127 L CB -0.506 41.315 42.059 -0.395 0.000 0.899 127 L HN 0.398 nan 8.230 nan 0.000 0.433 128 G N -1.272 107.264 108.800 -0.441 0.000 2.404 128 G HA2 -0.295 3.687 3.960 0.037 0.000 0.215 128 G HA3 -0.295 3.687 3.960 0.037 0.000 0.215 128 G C 1.296 175.798 174.900 -0.664 0.000 1.174 128 G CA 0.928 45.573 45.100 -0.759 0.000 0.780 128 G HN 0.468 nan 8.290 nan 0.000 0.537 129 Y N -1.266 118.863 120.300 -0.285 0.000 2.181 129 Y HA -0.129 4.430 4.550 0.015 0.000 0.288 129 Y C 2.610 178.537 175.900 0.044 0.000 1.146 129 Y CA 1.043 59.127 58.100 -0.027 0.000 1.164 129 Y CB -0.173 38.259 38.460 -0.047 0.000 0.982 129 Y HN 0.363 nan 8.280 nan 0.000 0.515 130 W N -0.084 121.238 121.300 0.037 0.000 2.354 130 W HA -0.336 4.363 4.660 0.065 0.000 0.315 130 W C 2.428 178.946 176.519 -0.002 0.000 1.206 130 W CA 1.980 59.337 57.345 0.020 0.000 1.290 130 W CB -1.125 28.340 29.460 0.008 0.000 1.152 130 W HN 0.201 nan 8.180 nan 0.000 0.489 131 Y N 0.133 120.389 120.300 -0.073 0.000 2.040 131 Y HA -0.345 4.232 4.550 0.044 0.000 0.275 131 Y C 2.353 178.086 175.900 -0.278 0.000 1.171 131 Y CA 2.539 60.469 58.100 -0.283 0.000 1.123 131 Y CB -1.433 36.863 38.460 -0.274 0.000 0.963 131 Y HN 0.054 nan 8.280 nan 0.000 0.493 132 F N -0.547 119.323 119.950 -0.133 0.000 2.154 132 F HA -0.294 4.220 4.527 -0.020 0.000 0.301 132 F C 2.754 178.387 175.800 -0.278 0.000 1.087 132 F CA 1.128 58.994 58.000 -0.224 0.000 1.274 132 F CB -0.329 38.648 39.000 -0.038 0.000 1.009 132 F HN -0.003 nan 8.300 nan 0.000 0.485 133 R N 0.967 121.435 120.500 -0.053 0.000 2.090 133 R HA -0.145 4.217 4.340 0.037 0.000 0.228 133 R C 2.149 178.248 176.300 -0.336 0.000 1.110 133 R CA 1.298 57.303 56.100 -0.159 0.000 0.973 133 R CB -0.696 29.540 30.300 -0.108 0.000 0.869 133 R HN 0.393 nan 8.270 nan 0.000 0.440 134 Q N 0.197 119.653 119.800 -0.574 0.000 2.084 134 Q HA -0.138 4.224 4.340 0.037 0.000 0.202 134 Q C 1.509 177.233 176.000 -0.461 0.000 0.978 134 Q CA 1.258 56.658 55.803 -0.672 0.000 0.844 134 Q CB 0.063 28.141 28.738 -1.100 0.000 0.898 134 Q HN 0.121 nan 8.270 nan 0.000 0.426 135 R N 0.309 120.529 120.500 -0.466 0.000 2.276 135 R HA 0.008 4.370 4.340 0.037 0.000 0.203 135 R C 0.241 176.385 176.300 -0.260 0.000 1.017 135 R CA 0.467 56.347 56.100 -0.367 0.000 1.010 135 R CB -0.096 29.927 30.300 -0.461 0.000 0.900 135 R HN 0.459 nan 8.270 nan 0.000 0.469 136 Q N 0.507 120.160 119.800 -0.245 0.000 2.463 136 Q HA -0.119 4.243 4.340 0.037 0.000 0.299 136 Q C 0.074 175.956 176.000 -0.197 0.000 1.353 136 Q CA 0.583 56.267 55.803 -0.199 0.000 0.828 136 Q CB -1.947 26.687 28.738 -0.173 0.000 1.157 136 Q HN 0.295 nan 8.270 nan 0.000 0.436 137 V N -2.892 116.896 119.914 -0.211 0.000 2.999 137 V HA -0.007 4.136 4.120 0.037 0.000 0.307 137 V C 1.366 177.302 176.094 -0.263 0.000 1.084 137 V CA 0.375 62.533 62.300 -0.238 0.000 1.155 137 V CB 0.956 32.606 31.823 -0.287 0.000 0.975 137 V HN 0.220 nan 8.190 nan 0.000 0.490 138 D N 1.031 121.267 120.400 -0.274 0.000 2.144 138 D HA 0.021 4.683 4.640 0.037 0.000 0.200 138 D C 0.512 176.631 176.300 -0.302 0.000 0.978 138 D CA 1.935 55.766 54.000 -0.281 0.000 0.833 138 D CB 0.601 41.201 40.800 -0.333 0.000 0.961 138 D HN 0.537 nan 8.370 nan 0.000 0.470 139 V N -0.903 118.784 119.914 -0.377 0.000 3.077 139 V HA 0.596 4.738 4.120 0.037 0.000 0.299 139 V C -1.959 173.840 176.094 -0.492 0.000 1.276 139 V CA -0.790 61.248 62.300 -0.437 0.000 0.993 139 V CB 2.165 33.676 31.823 -0.520 0.000 1.076 139 V HN 0.040 nan 8.190 nan 0.000 0.434 140 A N 5.093 127.622 122.820 -0.485 0.000 2.291 140 A HA 0.779 5.122 4.320 0.037 0.000 0.311 140 A C -0.808 176.658 177.584 -0.197 0.000 1.224 140 A CA -0.498 51.247 52.037 -0.486 0.000 0.821 140 A CB 1.441 20.178 19.000 -0.438 0.000 1.172 140 A HN 1.189 nan 8.150 nan 0.000 0.494 141 V N 4.216 123.996 119.914 -0.224 0.000 2.427 141 V HA 0.194 4.337 4.120 0.037 0.000 0.268 141 V C -0.302 175.825 176.094 0.055 0.000 1.046 141 V CA 0.316 62.577 62.300 -0.065 0.000 0.970 141 V CB 0.266 32.032 31.823 -0.095 0.000 1.001 141 V HN 0.668 nan 8.190 nan 0.000 0.476 142 I N 4.884 125.556 120.570 0.171 0.000 2.339 142 I HA 0.352 4.545 4.170 0.037 0.000 0.290 142 I C 0.345 176.658 176.117 0.327 0.000 0.994 142 I CA -0.025 61.438 61.300 0.271 0.000 1.191 142 I CB 1.462 39.601 38.000 0.232 0.000 1.343 142 I HN 0.552 nan 8.210 nan 0.000 0.458 143 E N 4.770 125.135 120.200 0.274 0.000 2.200 143 E HA 0.366 4.738 4.350 0.037 0.000 0.283 143 E C -0.682 176.076 176.600 0.264 0.000 1.015 143 E CA -0.690 55.835 56.400 0.208 0.000 0.819 143 E CB 1.713 31.468 29.700 0.092 0.000 1.081 143 E HN 0.291 nan 8.360 nan 0.000 0.397 144 V N 3.108 123.159 119.914 0.228 0.000 2.843 144 V HA -0.037 4.105 4.120 0.037 0.000 0.305 144 V C 1.487 177.673 176.094 0.152 0.000 1.065 144 V CA 0.943 63.384 62.300 0.235 0.000 1.116 144 V CB 1.332 33.204 31.823 0.080 0.000 0.968 144 V HN 1.005 nan 8.190 nan 0.000 0.487 145 G N 4.537 113.453 108.800 0.193 0.000 2.484 145 G HA2 0.007 3.990 3.960 0.037 0.000 0.215 145 G HA3 0.007 3.990 3.960 0.037 0.000 0.215 145 G C 0.413 175.160 174.900 -0.255 0.000 1.219 145 G CA 1.272 46.242 45.100 -0.216 0.000 0.791 145 G HN 0.859 nan 8.290 nan 0.000 0.550 146 I N -5.285 115.169 120.570 -0.193 0.000 2.842 146 I HA 0.646 4.838 4.170 0.037 0.000 0.297 146 I C 0.653 176.695 176.117 -0.125 0.000 1.380 146 I CA -0.374 60.782 61.300 -0.240 0.000 1.018 146 I CB 1.729 39.483 38.000 -0.410 0.000 1.311 146 I HN 0.836 nan 8.210 nan 0.000 0.439 147 G N 3.632 112.381 108.800 -0.086 0.000 2.687 147 G HA2 0.091 4.074 3.960 0.037 0.000 0.303 147 G HA3 0.091 4.074 3.960 0.037 0.000 0.303 147 G C 0.596 175.529 174.900 0.056 0.000 1.209 147 G CA 0.971 46.056 45.100 -0.024 0.000 0.968 147 G HN 2.203 nan 8.290 nan 0.000 0.549 148 G N -0.969 107.901 108.800 0.116 0.000 4.259 148 G HA2 0.194 4.177 3.960 0.037 0.000 0.131 148 G HA3 0.194 4.177 3.960 0.037 0.000 0.131 148 G C 0.759 175.762 174.900 0.173 0.000 2.033 148 G CA 1.230 46.386 45.100 0.094 0.000 0.934 148 G HN 1.304 nan 8.290 nan 0.000 0.285 149 D N 1.112 121.623 120.400 0.186 0.000 2.160 149 D HA -0.155 4.508 4.640 0.037 0.000 0.189 149 D C 2.280 178.743 176.300 0.271 0.000 1.003 149 D CA 3.290 57.396 54.000 0.177 0.000 0.846 149 D CB -0.147 40.692 40.800 0.064 0.000 0.949 149 D HN 0.584 nan 8.370 nan 0.000 0.446 150 T N -2.715 112.004 114.554 0.276 0.000 3.186 150 T HA 0.183 4.555 4.350 0.037 0.000 0.257 150 T C 0.073 174.924 174.700 0.252 0.000 1.029 150 T CA -0.356 61.859 62.100 0.192 0.000 0.916 150 T CB -0.150 68.778 68.868 0.100 0.000 1.041 150 T HN 0.066 nan 8.240 nan 0.000 0.562 151 D N 0.754 121.354 120.400 0.333 0.000 2.382 151 D HA 0.277 4.939 4.640 0.037 0.000 0.245 151 D C 1.194 177.769 176.300 0.458 0.000 1.120 151 D CA -0.169 54.032 54.000 0.334 0.000 0.890 151 D CB 1.142 42.112 40.800 0.285 0.000 1.201 151 D HN 0.004 nan 8.370 nan 0.000 0.433 152 S N 1.044 117.020 115.700 0.461 0.000 2.420 152 S HA -0.208 4.285 4.470 0.037 0.000 0.237 152 S C 1.937 176.682 174.600 0.241 0.000 1.023 152 S CA 1.573 59.992 58.200 0.365 0.000 0.991 152 S CB -0.485 62.874 63.200 0.265 0.000 0.792 152 S HN 0.808 nan 8.310 nan 0.000 0.488 153 T N -0.542 114.187 114.554 0.293 0.000 3.085 153 T HA 0.047 4.419 4.350 0.037 0.000 0.263 153 T C 0.864 175.673 174.700 0.182 0.000 1.127 153 T CA 0.481 62.739 62.100 0.263 0.000 1.103 153 T CB -0.459 68.633 68.868 0.374 0.000 0.921 153 T HN 0.137 nan 8.240 nan 0.000 0.510 154 N N 2.129 120.930 118.700 0.168 0.000 3.127 154 N HA 0.157 4.919 4.740 0.037 0.000 0.317 154 N C 0.387 175.689 175.510 -0.346 0.000 1.242 154 N CA -0.055 53.020 53.050 0.042 0.000 1.203 154 N CB -0.115 38.460 38.487 0.147 0.000 1.462 154 N HN 0.498 nan 8.380 nan 0.000 0.546 155 V N -0.664 119.071 119.914 -0.298 0.000 3.172 155 V HA 0.359 4.501 4.120 0.037 0.000 0.343 155 V C 0.078 175.940 176.094 -0.387 0.000 1.429 155 V CA -0.600 61.491 62.300 -0.350 0.000 1.149 155 V CB -0.620 31.019 31.823 -0.308 0.000 1.106 155 V HN 0.157 nan 8.190 nan 0.000 0.526 156 I N -2.575 117.764 120.570 -0.385 0.000 3.145 156 I HA 0.779 4.971 4.170 0.037 0.000 0.313 156 I C -0.759 175.243 176.117 -0.192 0.000 1.122 156 I CA -0.789 60.260 61.300 -0.419 0.000 0.987 156 I CB 1.674 39.200 38.000 -0.789 0.000 1.236 156 I HN -0.042 nan 8.210 nan 0.000 0.453 157 T N 5.104 119.597 114.554 -0.102 0.000 2.893 157 T HA 0.486 4.858 4.350 0.037 0.000 0.324 157 T C -2.285 172.460 174.700 0.075 0.000 1.082 157 T CA -0.790 61.311 62.100 0.003 0.000 0.983 157 T CB 0.890 69.766 68.868 0.012 0.000 1.005 157 T HN 0.561 nan 8.240 nan 0.000 0.475 158 P HA 0.279 nan 4.420 nan 0.000 0.275 158 P C 0.714 178.109 177.300 0.157 0.000 1.266 158 P CA -0.440 62.768 63.100 0.179 0.000 0.793 158 P CB 1.178 32.997 31.700 0.198 0.000 1.074 159 V N -0.449 119.577 119.914 0.186 0.000 2.649 159 V HA -0.001 4.141 4.120 0.037 0.000 0.248 159 V C 0.991 177.175 176.094 0.149 0.000 1.054 159 V CA 1.101 63.490 62.300 0.148 0.000 1.073 159 V CB -0.040 31.899 31.823 0.193 0.000 0.699 159 V HN 0.328 nan 8.190 nan 0.000 0.463 160 V N -1.552 118.474 119.914 0.188 0.000 3.087 160 V HA 0.546 4.688 4.120 0.037 0.000 0.306 160 V C -0.775 175.422 176.094 0.172 0.000 1.187 160 V CA -0.558 61.842 62.300 0.167 0.000 0.999 160 V CB 2.106 34.035 31.823 0.176 0.000 1.049 160 V HN 0.125 nan 8.190 nan 0.000 0.431 161 S N 1.099 116.888 115.700 0.149 0.000 2.532 161 S HA 0.856 5.348 4.470 0.037 0.000 0.301 161 S C -0.791 173.883 174.600 0.123 0.000 1.083 161 S CA -0.643 57.640 58.200 0.140 0.000 1.025 161 S CB 1.985 65.245 63.200 0.100 0.000 1.056 161 S HN 0.572 nan 8.310 nan 0.000 0.494 162 V N 3.140 123.120 119.914 0.110 0.000 2.525 162 V HA 0.483 4.625 4.120 0.037 0.000 0.299 162 V C -1.311 174.835 176.094 0.088 0.000 1.034 162 V CA -0.571 61.799 62.300 0.116 0.000 0.863 162 V CB 1.437 33.335 31.823 0.125 0.000 0.999 162 V HN 0.663 nan 8.190 nan 0.000 0.423 163 L N 4.688 125.973 121.223 0.104 0.000 2.366 163 L HA 0.404 4.766 4.340 0.037 0.000 0.266 163 L C 1.468 178.410 176.870 0.120 0.000 1.010 163 L CA 0.242 55.132 54.840 0.083 0.000 0.879 163 L CB 1.765 43.855 42.059 0.052 0.000 1.228 163 L HN 0.909 nan 8.230 nan 0.000 0.439 164 T N -1.346 113.270 114.554 0.103 0.000 2.701 164 T HA 0.047 4.419 4.350 0.037 0.000 0.263 164 T C 0.699 175.449 174.700 0.083 0.000 1.040 164 T CA 1.022 63.180 62.100 0.097 0.000 1.147 164 T CB -0.044 68.869 68.868 0.074 0.000 0.865 164 T HN 0.561 nan 8.240 nan 0.000 0.426 165 S N -1.273 114.469 115.700 0.069 0.000 2.595 165 S HA 0.588 5.080 4.470 0.037 0.000 0.270 165 S C -1.632 172.998 174.600 0.050 0.000 1.145 165 S CA -1.107 57.129 58.200 0.060 0.000 0.825 165 S CB 1.862 65.084 63.200 0.036 0.000 1.107 165 S HN 0.306 nan 8.310 nan 0.000 0.461 166 V N 0.824 120.765 119.914 0.045 0.000 2.487 166 V HA 0.940 5.082 4.120 0.037 0.000 0.298 166 V C 0.210 176.314 176.094 0.018 0.000 1.028 166 V CA 0.214 62.536 62.300 0.037 0.000 0.860 166 V CB 0.898 32.747 31.823 0.043 0.000 0.991 166 V HN 1.474 nan 8.190 nan 0.000 0.427 167 A N 3.686 126.505 122.820 -0.002 0.000 2.583 167 A HA 0.802 5.145 4.320 0.037 0.000 0.289 167 A C -0.018 177.539 177.584 -0.045 0.000 1.151 167 A CA -0.616 51.404 52.037 -0.027 0.000 0.695 167 A CB 1.329 20.297 19.000 -0.055 0.000 1.290 167 A HN 0.706 nan 8.150 nan 0.000 0.419 168 L N 0.286 121.479 121.223 -0.050 0.000 2.599 168 L HA 0.000 4.362 4.340 0.037 0.000 0.230 168 L C 1.044 177.854 176.870 -0.100 0.000 1.141 168 L CA 0.400 55.212 54.840 -0.047 0.000 0.877 168 L CB -0.634 41.414 42.059 -0.018 0.000 1.009 168 L HN 0.813 nan 8.230 nan 0.000 0.447 169 D N 0.109 120.392 120.400 -0.195 0.000 2.204 169 D HA -0.234 4.428 4.640 0.037 0.000 0.189 169 D C 1.418 177.531 176.300 -0.312 0.000 1.006 169 D CA 1.586 55.394 54.000 -0.320 0.000 0.855 169 D CB -0.162 40.308 40.800 -0.549 0.000 0.946 169 D HN 0.368 nan 8.370 nan 0.000 0.448 170 H N 0.664 119.714 119.070 -0.034 0.000 2.605 170 H HA 0.115 4.694 4.556 0.038 0.000 0.308 170 H C 1.370 176.659 175.328 -0.066 0.000 1.080 170 H CA 0.107 56.121 56.048 -0.057 0.000 1.119 170 H CB -0.411 29.303 29.762 -0.079 0.000 1.479 170 H HN 0.483 nan 8.280 nan 0.000 0.537 171 Q N 0.575 120.381 119.800 0.010 0.000 2.181 171 Q HA -0.196 4.166 4.340 0.037 0.000 0.205 171 Q C 2.279 178.250 176.000 -0.048 0.000 0.980 171 Q CA 1.787 57.582 55.803 -0.014 0.000 0.862 171 Q CB -0.375 28.370 28.738 0.013 0.000 0.905 171 Q HN 0.349 nan 8.270 nan 0.000 0.429 172 K N 1.631 122.024 120.400 -0.013 0.000 2.103 172 K HA -0.066 4.277 4.320 0.037 0.000 0.207 172 K C 1.917 178.480 176.600 -0.061 0.000 1.048 172 K CA 1.755 58.029 56.287 -0.022 0.000 0.930 172 K CB -0.721 31.781 32.500 0.004 0.000 0.716 172 K HN 0.406 nan 8.250 nan 0.000 0.444 173 L N -0.955 120.228 121.223 -0.067 0.000 2.515 173 L HA 0.249 4.612 4.340 0.037 0.000 0.223 173 L C 2.104 178.877 176.870 -0.161 0.000 1.079 173 L CA 0.188 54.965 54.840 -0.104 0.000 0.857 173 L CB 0.376 42.365 42.059 -0.117 0.000 1.050 173 L HN 0.202 nan 8.230 nan 0.000 0.476 174 L N -1.140 119.987 121.223 -0.161 0.000 2.609 174 L HA 0.466 4.829 4.340 0.037 0.000 0.230 174 L C 0.677 177.531 176.870 -0.028 0.000 1.087 174 L CA 0.124 54.844 54.840 -0.201 0.000 0.874 174 L CB 0.415 42.344 42.059 -0.217 0.000 1.114 174 L HN 0.226 nan 8.230 nan 0.000 0.488 175 G N -1.439 107.289 108.800 -0.120 0.000 2.333 175 G HA2 -0.011 3.971 3.960 0.037 0.000 0.330 175 G HA3 -0.011 3.971 3.960 0.037 0.000 0.330 175 G C -0.523 174.255 174.900 -0.203 0.000 1.465 175 G CA -0.778 44.218 45.100 -0.173 0.000 0.996 175 G HN -0.020 nan 8.290 nan 0.000 0.655 176 H N -0.457 118.633 119.070 0.034 0.000 2.544 176 H HA 0.157 4.736 4.556 0.038 0.000 0.269 176 H C 1.666 177.006 175.328 0.020 0.000 0.970 176 H CA 1.592 57.653 56.048 0.022 0.000 1.219 176 H CB 0.562 30.334 29.762 0.018 0.000 1.421 176 H HN 0.787 nan 8.280 nan 0.000 0.555 177 T N -2.376 112.246 114.554 0.113 0.000 2.930 177 T HA 0.285 4.658 4.350 0.037 0.000 0.290 177 T C 1.358 176.091 174.700 0.054 0.000 1.052 177 T CA -0.802 61.344 62.100 0.077 0.000 1.017 177 T CB 1.708 70.618 68.868 0.071 0.000 1.137 177 T HN -0.242 nan 8.240 nan 0.000 0.511 178 I N 1.074 121.671 120.570 0.044 0.000 2.264 178 I HA -0.149 4.043 4.170 0.037 0.000 0.248 178 I C 2.624 178.765 176.117 0.040 0.000 1.111 178 I CA 1.517 62.840 61.300 0.039 0.000 1.382 178 I CB -1.789 36.232 38.000 0.035 0.000 1.060 178 I HN 0.799 nan 8.210 nan 0.000 0.418 179 T N 1.233 115.810 114.554 0.038 0.000 2.708 179 T HA -0.132 4.240 4.350 0.037 0.000 0.266 179 T C 2.027 176.744 174.700 0.029 0.000 1.037 179 T CA 1.653 63.771 62.100 0.030 0.000 1.146 179 T CB -0.238 68.646 68.868 0.027 0.000 0.865 179 T HN 0.469 nan 8.240 nan 0.000 0.435 180 A N 0.879 123.723 122.820 0.040 0.000 1.898 180 A HA 0.022 4.365 4.320 0.037 0.000 0.216 180 A C 2.279 179.920 177.584 0.095 0.000 1.181 180 A CA 1.110 53.175 52.037 0.047 0.000 0.620 180 A CB -0.682 18.348 19.000 0.050 0.000 0.819 180 A HN 0.527 nan 8.150 nan 0.000 0.442 181 I N -0.346 120.281 120.570 0.094 0.000 2.252 181 I HA -0.237 3.956 4.170 0.037 0.000 0.245 181 I C 2.959 179.143 176.117 0.112 0.000 1.102 181 I CA 0.931 62.303 61.300 0.121 0.000 1.385 181 I CB -0.351 37.689 38.000 0.068 0.000 1.064 181 I HN 0.354 nan 8.210 nan 0.000 0.414 182 A N 0.972 123.829 122.820 0.063 0.000 1.940 182 A HA -0.232 4.110 4.320 0.037 0.000 0.219 182 A C 2.280 179.876 177.584 0.019 0.000 1.176 182 A CA 1.636 53.695 52.037 0.037 0.000 0.631 182 A CB -0.462 18.550 19.000 0.021 0.000 0.814 182 A HN 0.338 nan 8.150 nan 0.000 0.446 183 K N -1.280 119.121 120.400 0.002 0.000 2.209 183 K HA -0.137 4.206 4.320 0.037 0.000 0.204 183 K C 1.936 178.488 176.600 -0.080 0.000 1.048 183 K CA 1.205 57.459 56.287 -0.055 0.000 0.940 183 K CB -0.278 32.167 32.500 -0.090 0.000 0.729 183 K HN 0.595 nan 8.250 nan 0.000 0.451 184 H N 1.058 120.126 119.070 -0.003 0.000 2.357 184 H HA -0.001 4.576 4.556 0.036 0.000 0.301 184 H C 1.935 177.261 175.328 -0.003 0.000 1.082 184 H CA 1.136 57.186 56.048 0.003 0.000 1.342 184 H CB 0.403 30.168 29.762 0.005 0.000 1.389 184 H HN 0.076 nan 8.280 nan 0.000 0.511 185 K N 0.674 121.142 120.400 0.113 0.000 2.057 185 K HA 0.007 4.350 4.320 0.037 0.000 0.206 185 K C 2.185 178.782 176.600 -0.004 0.000 1.050 185 K CA 0.865 57.178 56.287 0.043 0.000 0.935 185 K CB -0.377 32.143 32.500 0.035 0.000 0.715 185 K HN 0.154 nan 8.250 nan 0.000 0.439 186 A N 1.402 124.211 122.820 -0.019 0.000 2.178 186 A HA -0.031 4.311 4.320 0.037 0.000 0.218 186 A C 2.285 179.849 177.584 -0.034 0.000 1.157 186 A CA 1.511 53.517 52.037 -0.052 0.000 0.689 186 A CB -0.917 18.039 19.000 -0.073 0.000 0.787 186 A HN 0.394 nan 8.150 nan 0.000 0.465 187 G N 0.687 109.481 108.800 -0.010 0.000 2.509 187 G HA2 -0.076 3.907 3.960 0.037 0.000 0.218 187 G HA3 -0.076 3.907 3.960 0.037 0.000 0.218 187 G C 1.276 176.192 174.900 0.027 0.000 1.124 187 G CA 1.029 46.137 45.100 0.014 0.000 0.776 187 G HN 0.909 nan 8.290 nan 0.000 0.547 188 I N -1.894 118.671 120.570 -0.009 0.000 3.793 188 I HA 0.417 4.610 4.170 0.037 0.000 0.315 188 I C 0.277 176.415 176.117 0.035 0.000 1.275 188 I CA -0.420 60.877 61.300 -0.005 0.000 1.214 188 I CB 0.157 38.009 38.000 -0.247 0.000 1.018 188 I HN -0.149 nan 8.210 nan 0.000 0.439 189 I N 2.486 123.060 120.570 0.007 0.000 2.416 189 I HA 0.251 4.443 4.170 0.037 0.000 0.288 189 I C -0.074 176.056 176.117 0.023 0.000 1.051 189 I CA -0.005 61.299 61.300 0.005 0.000 1.375 189 I CB 0.689 38.663 38.000 -0.044 0.000 1.407 189 I HN 0.073 nan 8.210 nan 0.000 0.516 190 K N 5.332 125.756 120.400 0.040 0.000 2.340 190 K HA 0.489 4.832 4.320 0.037 0.000 0.244 190 K C -0.539 176.082 176.600 0.035 0.000 0.973 190 K CA -0.927 55.384 56.287 0.040 0.000 0.828 190 K CB 1.224 33.755 32.500 0.052 0.000 1.226 190 K HN 0.316 nan 8.250 nan 0.000 0.437 191 R N 0.546 121.064 120.500 0.030 0.000 2.486 191 R HA 0.094 4.457 4.340 0.037 0.000 0.303 191 R C 0.806 177.126 176.300 0.035 0.000 0.958 191 R CA 1.486 57.603 56.100 0.029 0.000 1.077 191 R CB -0.345 29.969 30.300 0.024 0.000 0.921 191 R HN 0.904 nan 8.270 nan 0.000 0.406 192 G N 2.954 111.777 108.800 0.039 0.000 2.189 192 G HA2 -0.312 3.670 3.960 0.037 0.000 0.267 192 G HA3 -0.312 3.670 3.960 0.037 0.000 0.267 192 G C 0.106 175.036 174.900 0.050 0.000 0.975 192 G CA 0.131 45.257 45.100 0.043 0.000 0.644 192 G HN 0.488 nan 8.290 nan 0.000 0.537 193 I N 2.383 122.986 120.570 0.055 0.000 2.331 193 I HA 0.431 4.623 4.170 0.037 0.000 0.292 193 I C -1.840 174.326 176.117 0.081 0.000 0.998 193 I CA -2.593 58.748 61.300 0.068 0.000 1.267 193 I CB 1.511 39.556 38.000 0.075 0.000 1.386 193 I HN -0.168 nan 8.210 nan 0.000 0.476 194 P HA 0.091 nan 4.420 nan 0.000 0.269 194 P C -0.957 176.421 177.300 0.129 0.000 1.215 194 P CA -0.168 63.003 63.100 0.119 0.000 0.780 194 P CB 0.746 32.517 31.700 0.118 0.000 0.898 195 V N 4.034 124.044 119.914 0.159 0.000 2.577 195 V HA 0.377 4.520 4.120 0.037 0.000 0.303 195 V C -0.955 175.299 176.094 0.268 0.000 1.042 195 V CA -0.778 61.612 62.300 0.151 0.000 0.872 195 V CB 1.991 33.835 31.823 0.035 0.000 0.998 195 V HN 0.139 nan 8.190 nan 0.000 0.423 196 V N 6.449 126.509 119.914 0.244 0.000 2.398 196 V HA 0.749 4.892 4.120 0.037 0.000 0.286 196 V C 0.380 176.692 176.094 0.362 0.000 1.026 196 V CA 0.164 62.656 62.300 0.320 0.000 0.868 196 V CB 1.713 33.642 31.823 0.176 0.000 0.982 196 V HN 1.075 nan 8.190 nan 0.000 0.443 197 T N 1.632 116.504 114.554 0.529 0.000 2.901 197 T HA 0.783 5.155 4.350 0.037 0.000 0.293 197 T C 0.236 175.216 174.700 0.466 0.000 1.084 197 T CA -0.119 62.249 62.100 0.448 0.000 1.008 197 T CB 1.848 71.004 68.868 0.480 0.000 1.170 197 T HN 0.843 nan 8.240 nan 0.000 0.509 198 G N 0.488 109.473 108.800 0.308 0.000 2.535 198 G HA2 0.272 4.255 3.960 0.037 0.000 0.282 198 G HA3 0.272 4.255 3.960 0.037 0.000 0.282 198 G C -0.041 175.022 174.900 0.272 0.000 1.350 198 G CA -0.747 44.493 45.100 0.232 0.000 1.039 198 G HN 0.843 nan 8.290 nan 0.000 0.509 199 N N 0.492 119.357 118.700 0.276 0.000 2.605 199 N HA 0.068 4.830 4.740 0.037 0.000 0.258 199 N C 0.357 175.966 175.510 0.166 0.000 1.156 199 N CA -0.126 53.045 53.050 0.201 0.000 1.008 199 N CB -0.415 38.184 38.487 0.187 0.000 1.354 199 N HN 0.273 nan 8.380 nan 0.000 0.509 200 L N 1.955 123.294 121.223 0.195 0.000 2.483 200 L HA 0.049 4.411 4.340 0.037 0.000 0.276 200 L C 1.077 178.020 176.870 0.123 0.000 1.213 200 L CA -0.625 54.311 54.840 0.160 0.000 0.843 200 L CB 0.232 42.407 42.059 0.193 0.000 1.107 200 L HN 0.178 nan 8.230 nan 0.000 0.487 201 V N 0.479 120.447 119.914 0.090 0.000 2.963 201 V HA 0.058 4.200 4.120 0.037 0.000 0.306 201 V C -1.499 174.641 176.094 0.077 0.000 1.077 201 V CA -1.080 61.262 62.300 0.070 0.000 1.124 201 V CB -0.008 31.846 31.823 0.051 0.000 0.987 201 V HN 0.635 nan 8.190 nan 0.000 0.487 202 P HA -0.234 nan 4.420 nan 0.000 0.219 202 P C 1.148 178.489 177.300 0.069 0.000 1.159 202 P CA 2.300 65.441 63.100 0.067 0.000 0.944 202 P CB 0.012 31.741 31.700 0.048 0.000 0.792 203 D N -1.439 118.993 120.400 0.054 0.000 2.149 203 D HA -0.129 4.534 4.640 0.037 0.000 0.198 203 D C 1.945 178.273 176.300 0.047 0.000 0.990 203 D CA 1.671 55.699 54.000 0.046 0.000 0.839 203 D CB -0.709 40.114 40.800 0.038 0.000 0.948 203 D HN 0.157 nan 8.370 nan 0.000 0.460 204 A N 0.912 123.765 122.820 0.055 0.000 1.929 204 A HA 0.081 4.423 4.320 0.037 0.000 0.216 204 A C 2.314 179.933 177.584 0.059 0.000 1.176 204 A CA 1.756 53.823 52.037 0.050 0.000 0.628 204 A CB -0.536 18.501 19.000 0.060 0.000 0.816 204 A HN 0.219 nan 8.150 nan 0.000 0.444 205 A N 0.051 122.942 122.820 0.119 0.000 1.902 205 A HA 0.162 4.504 4.320 0.037 0.000 0.217 205 A C 2.483 180.162 177.584 0.159 0.000 1.181 205 A CA 2.032 54.200 52.037 0.218 0.000 0.623 205 A CB -0.982 18.178 19.000 0.266 0.000 0.818 205 A HN 1.020 nan 8.150 nan 0.000 0.443 206 A N -0.767 122.117 122.820 0.105 0.000 1.933 206 A HA 0.020 4.362 4.320 0.037 0.000 0.218 206 A C 2.213 179.811 177.584 0.024 0.000 1.175 206 A CA 1.720 53.803 52.037 0.076 0.000 0.628 206 A CB -0.794 18.242 19.000 0.060 0.000 0.814 206 A HN 0.369 nan 8.150 nan 0.000 0.444 207 V N -0.491 119.421 119.914 -0.003 0.000 2.427 207 V HA -0.182 3.960 4.120 0.037 0.000 0.248 207 V C 2.558 178.589 176.094 -0.105 0.000 1.051 207 V CA 1.832 64.109 62.300 -0.038 0.000 1.048 207 V CB -0.332 31.473 31.823 -0.029 0.000 0.666 207 V HN 0.384 nan 8.190 nan 0.000 0.456 208 V N 0.224 120.027 119.914 -0.185 0.000 2.358 208 V HA -0.196 3.946 4.120 0.037 0.000 0.246 208 V C 2.700 178.513 176.094 -0.467 0.000 1.047 208 V CA 1.805 63.857 62.300 -0.413 0.000 1.035 208 V CB -1.085 30.319 31.823 -0.698 0.000 0.658 208 V HN 0.547 nan 8.190 nan 0.000 0.452 209 A N 0.189 122.828 122.820 -0.302 0.000 1.908 209 A HA -0.177 4.166 4.320 0.037 0.000 0.218 209 A C 2.396 179.979 177.584 -0.003 0.000 1.181 209 A CA 2.308 54.336 52.037 -0.016 0.000 0.627 209 A CB -0.754 18.391 19.000 0.241 0.000 0.818 209 A HN 0.580 nan 8.150 nan 0.000 0.445 210 A N -0.493 122.313 122.820 -0.023 0.000 1.929 210 A HA -0.064 4.278 4.320 0.037 0.000 0.216 210 A C 2.054 179.619 177.584 -0.031 0.000 1.176 210 A CA 2.185 54.217 52.037 -0.009 0.000 0.628 210 A CB -0.344 18.651 19.000 -0.007 0.000 0.816 210 A HN 0.459 nan 8.150 nan 0.000 0.444 211 K N 0.459 120.814 120.400 -0.075 0.000 2.025 211 K HA -0.111 4.231 4.320 0.037 0.000 0.207 211 K C 1.805 178.367 176.600 -0.063 0.000 1.049 211 K CA 2.037 58.279 56.287 -0.076 0.000 0.933 211 K CB -0.824 31.609 32.500 -0.112 0.000 0.714 211 K HN 0.476 nan 8.250 nan 0.000 0.438 212 V N -1.246 118.611 119.914 -0.095 0.000 2.759 212 V HA -0.001 4.141 4.120 0.037 0.000 0.256 212 V C 2.060 178.169 176.094 0.024 0.000 1.080 212 V CA 1.661 63.939 62.300 -0.036 0.000 1.101 212 V CB -1.044 30.761 31.823 -0.030 0.000 0.698 212 V HN 0.282 nan 8.190 nan 0.000 0.477 213 A N 1.684 124.519 122.820 0.025 0.000 1.968 213 A HA -0.097 4.245 4.320 0.037 0.000 0.217 213 A C 2.497 180.098 177.584 0.028 0.000 1.169 213 A CA 2.308 54.370 52.037 0.042 0.000 0.638 213 A CB -1.002 18.024 19.000 0.042 0.000 0.812 213 A HN 0.789 nan 8.150 nan 0.000 0.446 214 T N -2.969 111.594 114.554 0.014 0.000 2.937 214 T HA -0.096 4.277 4.350 0.037 0.000 0.260 214 T C 1.834 176.543 174.700 0.015 0.000 1.051 214 T CA 1.873 63.981 62.100 0.012 0.000 1.141 214 T CB -0.904 67.967 68.868 0.004 0.000 0.879 214 T HN 0.524 nan 8.240 nan 0.000 0.459 215 T N -1.886 112.675 114.554 0.012 0.000 3.043 215 T HA 0.385 4.758 4.350 0.037 0.000 0.263 215 T C 2.063 176.781 174.700 0.030 0.000 1.094 215 T CA 0.852 62.962 62.100 0.018 0.000 1.127 215 T CB -0.699 68.175 68.868 0.011 0.000 0.905 215 T HN 1.026 nan 8.240 nan 0.000 0.490 216 G N 1.106 109.929 108.800 0.038 0.000 2.162 216 G HA2 -0.274 3.708 3.960 0.037 0.000 0.260 216 G HA3 -0.274 3.708 3.960 0.037 0.000 0.260 216 G C 0.231 175.170 174.900 0.064 0.000 0.976 216 G CA 0.177 45.307 45.100 0.050 0.000 0.655 216 G HN 0.762 nan 8.290 nan 0.000 0.533 217 S N 0.338 116.076 115.700 0.064 0.000 2.549 217 S HA 0.325 4.818 4.470 0.037 0.000 0.286 217 S C 0.549 175.228 174.600 0.133 0.000 1.314 217 S CA 0.251 58.501 58.200 0.083 0.000 1.062 217 S CB 1.350 64.586 63.200 0.061 0.000 0.865 217 S HN 0.704 nan 8.310 nan 0.000 0.498 218 Q N 2.086 121.971 119.800 0.142 0.000 2.313 218 Q HA 0.103 4.466 4.340 0.037 0.000 0.266 218 Q C -1.257 174.914 176.000 0.285 0.000 0.989 218 Q CA -0.256 55.656 55.803 0.181 0.000 0.890 218 Q CB 0.464 29.286 28.738 0.140 0.000 1.200 218 Q HN 0.720 nan 8.270 nan 0.000 0.396 219 W N 7.015 128.365 121.300 0.084 0.000 2.362 219 W HA 0.424 5.106 4.660 0.037 0.000 0.316 219 W C -2.103 174.499 176.519 0.138 0.000 1.024 219 W CA -1.268 56.141 57.345 0.105 0.000 1.270 219 W CB 0.412 29.926 29.460 0.090 0.000 1.273 219 W HN 0.614 nan 8.180 nan 0.000 0.424 220 L N 7.697 129.190 121.223 0.450 0.000 2.277 220 L HA 0.474 4.837 4.340 0.037 0.000 0.284 220 L C 0.319 177.477 176.870 0.479 0.000 1.028 220 L CA -0.774 54.259 54.840 0.321 0.000 0.835 220 L CB 1.159 43.404 42.059 0.310 0.000 1.215 220 L HN 0.369 nan 8.230 nan 0.000 0.425 221 R N 3.047 123.604 120.500 0.097 0.000 2.460 221 R HA 0.383 4.745 4.340 0.037 0.000 0.303 221 R C -0.582 175.545 176.300 -0.287 0.000 0.968 221 R CA -0.640 55.492 56.100 0.054 0.000 0.889 221 R CB 1.217 31.318 30.300 -0.333 0.000 1.123 221 R HN 0.323 nan 8.270 nan 0.000 0.455 222 F N 4.388 123.984 119.950 -0.590 0.000 2.602 222 F HA 0.021 4.571 4.527 0.037 0.000 0.367 222 F C 0.377 175.847 175.800 -0.550 0.000 1.126 222 F CA 1.188 58.556 58.000 -1.053 0.000 1.321 222 F CB 0.370 39.075 39.000 -0.493 0.000 1.094 222 F HN 0.910 nan 8.300 nan 0.000 0.594 223 D N 2.239 121.871 120.400 -1.281 0.000 3.090 223 D HA -0.244 4.418 4.640 0.037 0.000 0.215 223 D C 1.113 177.124 176.300 -0.480 0.000 1.140 223 D CA 1.158 54.649 54.000 -0.849 0.000 0.937 223 D CB -0.546 39.873 40.800 -0.635 0.000 1.108 223 D HN 0.797 nan 8.370 nan 0.000 0.420 224 R N -0.352 119.883 120.500 -0.443 0.000 3.372 224 R HA 0.036 4.399 4.340 0.037 0.000 0.150 224 R C 0.674 176.844 176.300 -0.217 0.000 0.739 224 R CA 0.338 56.261 56.100 -0.294 0.000 1.041 224 R CB 0.435 30.555 30.300 -0.300 0.000 1.530 224 R HN -0.070 nan 8.270 nan 0.000 0.534 225 D N 0.243 120.546 120.400 -0.161 0.000 2.338 225 D HA 0.117 4.780 4.640 0.037 0.000 0.208 225 D C 0.239 176.633 176.300 0.156 0.000 0.997 225 D CA 0.637 54.659 54.000 0.036 0.000 0.880 225 D CB 0.633 41.534 40.800 0.168 0.000 0.980 225 D HN 0.128 nan 8.370 nan 0.000 0.509 226 F N -0.137 119.750 119.950 -0.105 0.000 2.645 226 F HA 0.603 5.154 4.527 0.040 0.000 0.310 226 F C -0.509 175.155 175.800 -0.225 0.000 1.102 226 F CA -1.023 56.886 58.000 -0.151 0.000 0.952 226 F CB 1.536 40.542 39.000 0.009 0.000 1.326 226 F HN -0.186 nan 8.300 nan 0.000 0.456 227 S N 0.151 115.719 115.700 -0.219 0.000 2.694 227 S HA 0.721 5.214 4.470 0.037 0.000 0.273 227 S C -2.122 172.488 174.600 0.017 0.000 1.180 227 S CA -0.759 57.225 58.200 -0.361 0.000 0.864 227 S CB 1.508 64.385 63.200 -0.538 0.000 1.198 227 S HN 1.045 nan 8.310 nan 0.000 0.499 228 V N 2.698 122.657 119.914 0.074 0.000 2.320 228 V HA 0.406 4.548 4.120 0.037 0.000 0.268 228 V C -1.556 174.593 176.094 0.091 0.000 1.021 228 V CA -1.199 61.224 62.300 0.205 0.000 0.813 228 V CB 0.941 32.955 31.823 0.318 0.000 1.054 228 V HN 0.874 nan 8.190 nan 0.000 0.444 229 P HA -0.046 nan 4.420 nan 0.000 0.222 229 P C 0.183 177.503 177.300 0.034 0.000 1.147 229 P CA 0.866 63.971 63.100 0.007 0.000 0.790 229 P CB 0.658 32.349 31.700 -0.015 0.000 0.780 230 K N -0.258 120.190 120.400 0.080 0.000 2.468 230 K HA 0.740 5.083 4.320 0.037 0.000 0.252 230 K C -1.254 175.430 176.600 0.139 0.000 0.932 230 K CA -0.762 55.572 56.287 0.077 0.000 0.794 230 K CB 2.919 35.451 32.500 0.052 0.000 1.241 230 K HN -0.120 nan 8.250 nan 0.000 0.428 231 A N 2.666 125.545 122.820 0.098 0.000 2.530 231 A HA 0.519 4.861 4.320 0.037 0.000 0.297 231 A C -1.670 175.938 177.584 0.041 0.000 1.059 231 A CA -0.932 51.174 52.037 0.115 0.000 0.782 231 A CB 1.087 20.133 19.000 0.076 0.000 1.301 231 A HN 0.776 nan 8.150 nan 0.000 0.394 232 K N 2.378 122.803 120.400 0.042 0.000 2.555 232 K HA 0.695 5.037 4.320 0.037 0.000 0.279 232 K C -1.150 175.455 176.600 0.009 0.000 0.986 232 K CA -0.939 55.349 56.287 0.002 0.000 0.880 232 K CB 1.361 33.858 32.500 -0.007 0.000 1.474 232 K HN 0.595 nan 8.250 nan 0.000 0.433 233 L N 2.896 124.105 121.223 -0.023 0.000 2.453 233 L HA 0.144 4.506 4.340 0.037 0.000 0.272 233 L C -0.807 176.106 176.870 0.072 0.000 1.182 233 L CA 0.825 55.647 54.840 -0.029 0.000 0.858 233 L CB -0.065 41.940 42.059 -0.090 0.000 1.120 233 L HN 0.941 nan 8.230 nan 0.000 0.474 234 H N 4.729 123.766 119.070 -0.055 0.000 3.021 234 H HA 0.359 4.937 4.556 0.037 0.000 0.293 234 H C 0.421 175.744 175.328 -0.008 0.000 1.244 234 H CA 0.186 56.222 56.048 -0.020 0.000 1.596 234 H CB 0.558 30.324 29.762 0.006 0.000 1.720 234 H HN 0.971 nan 8.280 nan 0.000 0.537 235 G N 2.995 111.749 108.800 -0.077 0.000 2.569 235 G HA2 -0.352 3.630 3.960 0.037 0.000 0.259 235 G HA3 -0.352 3.630 3.960 0.037 0.000 0.259 235 G C -0.143 174.743 174.900 -0.024 0.000 1.263 235 G CA 0.007 45.057 45.100 -0.084 0.000 0.928 235 G HN 0.638 nan 8.290 nan 0.000 0.572 236 W N 3.362 124.594 121.300 -0.112 0.000 1.395 236 W HA 0.501 5.183 4.660 0.036 0.000 0.451 236 W C 0.732 177.214 176.519 -0.063 0.000 0.619 236 W CA 0.878 58.170 57.345 -0.088 0.000 2.212 236 W CB -1.024 28.394 29.460 -0.069 0.000 1.537 236 W HN 1.398 nan 8.180 nan 0.000 0.275 237 G N 1.917 110.643 108.800 -0.122 0.000 2.399 237 G HA2 0.218 4.201 3.960 0.037 0.000 0.256 237 G HA3 0.218 4.201 3.960 0.037 0.000 0.256 237 G C -1.551 173.328 174.900 -0.036 0.000 1.236 237 G CA -0.685 44.374 45.100 -0.069 0.000 0.914 237 G HN 0.258 nan 8.290 nan 0.000 0.482 238 Q N -1.230 118.606 119.800 0.060 0.000 2.511 238 Q HA 0.756 5.119 4.340 0.037 0.000 0.289 238 Q C -1.062 175.090 176.000 0.253 0.000 1.021 238 Q CA -1.084 54.798 55.803 0.132 0.000 0.785 238 Q CB 2.461 31.229 28.738 0.049 0.000 1.472 238 Q HN 0.661 nan 8.270 nan 0.000 0.411 239 R N 1.245 121.875 120.500 0.217 0.000 2.494 239 R HA 0.677 5.039 4.340 0.037 0.000 0.305 239 R C -1.524 174.903 176.300 0.212 0.000 0.959 239 R CA -0.389 55.796 56.100 0.142 0.000 0.864 239 R CB 0.940 31.206 30.300 -0.056 0.000 1.159 239 R HN 0.689 nan 8.270 nan 0.000 0.446 240 F N -0.720 119.246 119.950 0.028 0.000 2.685 240 F HA 0.588 5.137 4.527 0.036 0.000 0.315 240 F C -1.390 174.452 175.800 0.070 0.000 1.126 240 F CA -0.964 57.061 58.000 0.042 0.000 0.950 240 F CB 1.866 40.900 39.000 0.057 0.000 1.360 240 F HN 0.177 nan 8.300 nan 0.000 0.469 241 T N 1.457 116.135 114.554 0.207 0.000 2.807 241 T HA 0.332 4.704 4.350 0.037 0.000 0.279 241 T C -1.799 173.087 174.700 0.310 0.000 0.993 241 T CA -0.355 61.817 62.100 0.119 0.000 0.970 241 T CB 0.920 69.835 68.868 0.078 0.000 0.950 241 T HN 0.647 nan 8.240 nan 0.000 0.441 242 Y N 2.407 122.788 120.300 0.136 0.000 2.342 242 Y HA 0.591 5.164 4.550 0.038 0.000 0.334 242 Y C 0.045 176.038 175.900 0.156 0.000 1.067 242 Y CA -0.838 57.402 58.100 0.234 0.000 1.128 242 Y CB 0.984 39.580 38.460 0.225 0.000 1.200 242 Y HN 0.657 nan 8.280 nan 0.000 0.464 243 E N 4.745 124.611 120.200 -0.556 0.000 2.308 243 E HA 0.361 4.733 4.350 0.037 0.000 0.275 243 E C -1.910 174.359 176.600 -0.551 0.000 0.890 243 E CA -0.695 55.456 56.400 -0.415 0.000 0.754 243 E CB 1.585 31.181 29.700 -0.174 0.000 1.207 243 E HN 0.839 nan 8.360 nan 0.000 0.426 244 D N 1.454 121.688 120.400 -0.278 0.000 2.921 244 D HA -0.065 4.597 4.640 0.037 0.000 0.329 244 D C 0.824 177.121 176.300 -0.006 0.000 1.293 244 D CA -0.384 53.562 54.000 -0.091 0.000 0.964 244 D CB -0.066 40.748 40.800 0.023 0.000 1.435 244 D HN 0.483 nan 8.370 nan 0.000 0.548 245 Q N -0.294 119.532 119.800 0.043 0.000 2.197 245 Q HA -0.198 4.165 4.340 0.037 0.000 0.207 245 Q C 0.028 176.050 176.000 0.035 0.000 0.984 245 Q CA 2.130 57.954 55.803 0.035 0.000 0.869 245 Q CB -0.297 28.471 28.738 0.049 0.000 0.906 245 Q HN 0.414 nan 8.270 nan 0.000 0.426 246 D N -0.097 120.338 120.400 0.058 0.000 2.355 246 D HA 0.190 4.853 4.640 0.037 0.000 0.218 246 D C 0.950 177.279 176.300 0.049 0.000 1.004 246 D CA 1.085 55.119 54.000 0.057 0.000 0.880 246 D CB 0.843 41.690 40.800 0.078 0.000 0.911 246 D HN 0.504 nan 8.370 nan 0.000 0.528 247 G N 0.052 108.875 108.800 0.039 0.000 2.297 247 G HA2 -0.090 3.893 3.960 0.037 0.000 0.209 247 G HA3 -0.090 3.893 3.960 0.037 0.000 0.209 247 G C -0.972 173.950 174.900 0.036 0.000 1.267 247 G CA -0.982 44.134 45.100 0.027 0.000 1.127 247 G HN 0.120 nan 8.290 nan 0.000 0.498 248 R N -0.927 119.602 120.500 0.048 0.000 2.873 248 R HA 0.779 5.141 4.340 0.037 0.000 0.264 248 R C -0.722 175.644 176.300 0.109 0.000 1.026 248 R CA -0.882 55.261 56.100 0.072 0.000 1.002 248 R CB 1.777 32.097 30.300 0.034 0.000 1.174 248 R HN 0.418 nan 8.270 nan 0.000 0.488 249 I N 1.198 121.855 120.570 0.144 0.000 2.493 249 I HA 0.179 4.372 4.170 0.037 0.000 0.279 249 I C -0.537 175.600 176.117 0.033 0.000 1.045 249 I CA -0.371 60.985 61.300 0.093 0.000 1.106 249 I CB 1.987 40.059 38.000 0.119 0.000 1.216 249 I HN 0.445 nan 8.210 nan 0.000 0.459 250 S N 4.359 120.058 115.700 -0.002 0.000 2.565 250 S HA 0.126 4.618 4.470 0.037 0.000 0.274 250 S C 0.060 174.612 174.600 -0.080 0.000 1.309 250 S CA -0.277 57.904 58.200 -0.032 0.000 1.043 250 S CB 0.470 63.657 63.200 -0.021 0.000 0.939 250 S HN 0.675 nan 8.310 nan 0.000 0.504 251 D N 1.209 121.545 120.400 -0.106 0.000 2.735 251 D HA -0.164 4.499 4.640 0.037 0.000 0.235 251 D C -0.492 175.694 176.300 -0.190 0.000 1.175 251 D CA 0.539 54.456 54.000 -0.137 0.000 0.683 251 D CB -1.134 39.610 40.800 -0.094 0.000 1.008 251 D HN 0.368 nan 8.370 nan 0.000 0.416 252 L N 0.400 121.397 121.223 -0.376 0.000 2.436 252 L HA 0.242 4.604 4.340 0.037 0.000 0.265 252 L C 1.115 177.793 176.870 -0.319 0.000 1.168 252 L CA 0.200 54.790 54.840 -0.416 0.000 0.815 252 L CB 0.694 42.317 42.059 -0.726 0.000 1.109 252 L HN -0.021 nan 8.230 nan 0.000 0.462 253 E N 1.364 121.505 120.200 -0.098 0.000 2.241 253 E HA 0.445 4.817 4.350 0.037 0.000 0.263 253 E C -1.461 175.224 176.600 0.142 0.000 0.882 253 E CA -0.424 56.019 56.400 0.072 0.000 0.769 253 E CB 2.927 32.696 29.700 0.114 0.000 1.185 253 E HN 0.233 nan 8.360 nan 0.000 0.415 254 V N 3.995 124.050 119.914 0.236 0.000 2.680 254 V HA 0.513 4.655 4.120 0.037 0.000 0.309 254 V C -2.410 173.780 176.094 0.159 0.000 1.052 254 V CA -2.449 59.988 62.300 0.229 0.000 0.908 254 V CB 2.246 34.244 31.823 0.292 0.000 1.001 254 V HN 0.535 nan 8.190 nan 0.000 0.431 255 P HA 0.256 nan 4.420 nan 0.000 0.212 255 P C -0.775 176.587 177.300 0.103 0.000 1.816 255 P CA 0.119 63.321 63.100 0.169 0.000 0.944 255 P CB -0.147 31.684 31.700 0.218 0.000 1.896 256 L N 1.969 123.145 121.223 -0.079 0.000 2.518 256 L HA 0.267 4.630 4.340 0.037 0.000 0.262 256 L C -0.263 176.451 176.870 -0.260 0.000 0.982 256 L CA -1.034 53.631 54.840 -0.292 0.000 0.873 256 L CB 2.237 43.828 42.059 -0.780 0.000 1.198 256 L HN -0.153 nan 8.230 nan 0.000 0.427 257 V N 0.969 120.736 119.914 -0.244 0.000 2.732 257 V HA 0.953 5.096 4.120 0.037 0.000 0.297 257 V C 0.549 176.464 176.094 -0.299 0.000 1.060 257 V CA 0.297 62.412 62.300 -0.308 0.000 1.038 257 V CB 1.027 32.576 31.823 -0.457 0.000 1.003 257 V HN 1.010 nan 8.190 nan 0.000 0.481 258 G N 1.376 109.921 108.800 -0.424 0.000 2.492 258 G HA2 0.385 4.368 3.960 0.037 0.000 0.283 258 G HA3 0.385 4.368 3.960 0.037 0.000 0.283 258 G C -0.151 174.176 174.900 -0.956 0.000 1.274 258 G CA 0.402 45.010 45.100 -0.820 0.000 1.215 258 G HN 1.374 nan 8.290 nan 0.000 0.598 259 D N 0.855 120.802 120.400 -0.755 0.000 2.286 259 D HA -0.296 4.366 4.640 0.037 0.000 0.195 259 D C 1.893 177.969 176.300 -0.374 0.000 1.012 259 D CA 2.790 56.513 54.000 -0.462 0.000 0.901 259 D CB -0.788 39.822 40.800 -0.316 0.000 0.903 259 D HN 1.283 nan 8.370 nan 0.000 0.451 260 Y N -0.891 119.334 120.300 -0.125 0.000 2.421 260 Y HA 0.083 4.655 4.550 0.037 0.000 0.292 260 Y C 2.322 178.109 175.900 -0.189 0.000 1.136 260 Y CA 0.908 58.929 58.100 -0.132 0.000 1.255 260 Y CB -0.456 37.944 38.460 -0.101 0.000 0.991 260 Y HN 0.166 nan 8.280 nan 0.000 0.552 261 Q N 1.424 121.236 119.800 0.021 0.000 2.369 261 Q HA -0.140 4.222 4.340 0.037 0.000 0.206 261 Q C 2.030 177.860 176.000 -0.283 0.000 0.963 261 Q CA 1.368 57.097 55.803 -0.122 0.000 0.894 261 Q CB -0.409 28.198 28.738 -0.218 0.000 0.965 261 Q HN 0.854 nan 8.270 nan 0.000 0.475 262 Q N -0.008 119.584 119.800 -0.346 0.000 2.230 262 Q HA -0.089 4.273 4.340 0.037 0.000 0.202 262 Q C 1.937 177.731 176.000 -0.342 0.000 0.963 262 Q CA 0.724 56.222 55.803 -0.508 0.000 0.866 262 Q CB -0.263 28.193 28.738 -0.470 0.000 0.931 262 Q HN 0.192 nan 8.270 nan 0.000 0.452 263 R N 1.205 121.497 120.500 -0.347 0.000 2.073 263 R HA -0.056 4.306 4.340 0.037 0.000 0.229 263 R C 1.378 177.452 176.300 -0.377 0.000 1.120 263 R CA 1.569 57.273 56.100 -0.660 0.000 0.967 263 R CB -0.061 29.836 30.300 -0.671 0.000 0.862 263 R HN 0.446 nan 8.270 nan 0.000 0.436 264 N N -0.470 118.109 118.700 -0.201 0.000 2.270 264 N HA -0.086 4.677 4.740 0.037 0.000 0.181 264 N C 1.712 177.222 175.510 -0.001 0.000 1.016 264 N CA 0.950 53.959 53.050 -0.069 0.000 0.870 264 N CB 0.073 38.533 38.487 -0.044 0.000 0.979 264 N HN 0.141 nan 8.380 nan 0.000 0.431 265 M N 0.597 120.162 119.600 -0.058 0.000 2.156 265 M HA 0.027 4.529 4.480 0.037 0.000 0.264 265 M C 2.341 178.736 176.300 0.158 0.000 1.067 265 M CA 0.921 56.244 55.300 0.039 0.000 1.131 265 M CB -1.103 31.438 32.600 -0.099 0.000 1.368 265 M HN 0.159 nan 8.290 nan 0.000 0.416 266 A N 0.550 123.499 122.820 0.214 0.000 1.898 266 A HA -0.103 4.240 4.320 0.037 0.000 0.216 266 A C 2.258 180.124 177.584 0.470 0.000 1.181 266 A CA 1.217 53.580 52.037 0.543 0.000 0.620 266 A CB -0.826 18.650 19.000 0.792 0.000 0.819 266 A HN 0.426 nan 8.150 nan 0.000 0.442 267 I N -0.260 120.534 120.570 0.373 0.000 2.163 267 I HA -0.317 3.876 4.170 0.037 0.000 0.243 267 I C 3.007 179.184 176.117 0.100 0.000 1.085 267 I CA 1.104 62.577 61.300 0.287 0.000 1.347 267 I CB -0.365 37.773 38.000 0.230 0.000 1.044 267 I HN 0.384 nan 8.210 nan 0.000 0.408 268 A N 1.149 124.036 122.820 0.112 0.000 1.865 268 A HA -0.199 4.143 4.320 0.037 0.000 0.217 268 A C 2.281 179.881 177.584 0.027 0.000 1.191 268 A CA 1.606 53.697 52.037 0.090 0.000 0.623 268 A CB -0.863 18.221 19.000 0.141 0.000 0.826 268 A HN 0.362 nan 8.150 nan 0.000 0.444 269 I N -0.820 119.737 120.570 -0.022 0.000 2.099 269 I HA -0.333 3.859 4.170 0.037 0.000 0.239 269 I C 2.811 178.812 176.117 -0.193 0.000 1.066 269 I CA 2.039 63.227 61.300 -0.188 0.000 1.324 269 I CB -0.485 37.190 38.000 -0.542 0.000 1.037 269 I HN 0.457 nan 8.210 nan 0.000 0.401 270 Q N 0.888 120.568 119.800 -0.199 0.000 2.112 270 Q HA -0.213 4.149 4.340 0.037 0.000 0.206 270 Q C 2.025 177.957 176.000 -0.113 0.000 0.987 270 Q CA 2.745 58.428 55.803 -0.199 0.000 0.858 270 Q CB -0.525 27.750 28.738 -0.771 0.000 0.905 270 Q HN 0.443 nan 8.270 nan 0.000 0.420 271 T N 0.134 114.646 114.554 -0.070 0.000 2.777 271 T HA -0.062 4.311 4.350 0.037 0.000 0.266 271 T C 1.731 176.479 174.700 0.080 0.000 1.040 271 T CA 1.294 63.410 62.100 0.027 0.000 1.141 271 T CB -0.621 68.281 68.868 0.057 0.000 0.868 271 T HN 0.490 nan 8.240 nan 0.000 0.444 272 A N 1.890 124.745 122.820 0.058 0.000 1.902 272 A HA -0.144 4.199 4.320 0.037 0.000 0.217 272 A C 2.261 179.939 177.584 0.157 0.000 1.181 272 A CA 1.584 53.684 52.037 0.104 0.000 0.623 272 A CB -0.439 18.600 19.000 0.065 0.000 0.818 272 A HN 0.446 nan 8.150 nan 0.000 0.443 273 K N -0.531 119.920 120.400 0.085 0.000 2.057 273 K HA -0.063 4.279 4.320 0.037 0.000 0.207 273 K C 1.889 178.552 176.600 0.105 0.000 1.049 273 K CA 1.353 57.694 56.287 0.090 0.000 0.931 273 K CB -0.365 32.169 32.500 0.057 0.000 0.714 273 K HN 0.308 nan 8.250 nan 0.000 0.440 274 V N 0.742 120.715 119.914 0.098 0.000 2.295 274 V HA -0.276 3.867 4.120 0.037 0.000 0.246 274 V C 2.049 178.205 176.094 0.104 0.000 1.049 274 V CA 1.729 64.085 62.300 0.093 0.000 1.024 274 V CB -0.544 31.336 31.823 0.094 0.000 0.648 274 V HN 0.280 nan 8.190 nan 0.000 0.447 275 Y N 1.470 121.802 120.300 0.052 0.000 2.081 275 Y HA -0.311 4.252 4.550 0.022 0.000 0.280 275 Y C 2.386 178.333 175.900 0.077 0.000 1.163 275 Y CA 1.983 60.112 58.100 0.048 0.000 1.135 275 Y CB -0.655 37.821 38.460 0.026 0.000 0.970 275 Y HN 0.155 nan 8.280 nan 0.000 0.498 276 A N 0.160 123.081 122.820 0.168 0.000 1.902 276 A HA -0.238 4.104 4.320 0.037 0.000 0.217 276 A C 2.311 179.927 177.584 0.053 0.000 1.181 276 A CA 2.049 54.201 52.037 0.191 0.000 0.623 276 A CB -0.809 18.379 19.000 0.313 0.000 0.818 276 A HN 0.544 nan 8.150 nan 0.000 0.443 277 K N -0.999 119.422 120.400 0.036 0.000 2.057 277 K HA -0.151 4.192 4.320 0.037 0.000 0.207 277 K C 2.123 178.709 176.600 -0.025 0.000 1.049 277 K CA 1.357 57.653 56.287 0.015 0.000 0.931 277 K CB -0.095 32.424 32.500 0.031 0.000 0.714 277 K HN 0.385 nan 8.250 nan 0.000 0.440 278 Q N -0.417 119.343 119.800 -0.067 0.000 2.364 278 Q HA -0.072 4.290 4.340 0.037 0.000 0.207 278 Q C 1.276 177.189 176.000 -0.144 0.000 0.970 278 Q CA 1.543 57.291 55.803 -0.093 0.000 0.888 278 Q CB 0.376 29.056 28.738 -0.096 0.000 0.951 278 Q HN 0.470 nan 8.270 nan 0.000 0.469 279 T N -3.973 110.456 114.554 -0.208 0.000 3.182 279 T HA 0.275 4.647 4.350 0.037 0.000 0.277 279 T C -0.055 174.631 174.700 -0.023 0.000 1.013 279 T CA -0.229 61.761 62.100 -0.184 0.000 0.900 279 T CB 0.371 68.998 68.868 -0.402 0.000 1.098 279 T HN -0.006 nan 8.240 nan 0.000 0.543 280 E N 0.655 120.860 120.200 0.008 0.000 2.360 280 E HA -0.149 4.223 4.350 0.037 0.000 0.238 280 E C -0.701 175.979 176.600 0.133 0.000 1.186 280 E CA 0.605 57.034 56.400 0.047 0.000 0.719 280 E CB -1.487 28.232 29.700 0.032 0.000 1.236 280 E HN 0.821 nan 8.360 nan 0.000 0.386 281 W N 0.665 121.927 121.300 -0.063 0.000 2.573 281 W HA 0.481 5.178 4.660 0.061 0.000 0.326 281 W C -2.612 173.907 176.519 -0.001 0.000 1.049 281 W CA -2.450 54.881 57.345 -0.024 0.000 1.220 281 W CB 1.290 30.747 29.460 -0.005 0.000 1.373 281 W HN -0.102 nan 8.180 nan 0.000 0.507 282 P HA 0.163 nan 4.420 nan 0.000 0.276 282 P C -1.213 175.809 177.300 -0.464 0.000 1.235 282 P CA -0.147 62.617 63.100 -0.561 0.000 0.772 282 P CB 1.000 32.349 31.700 -0.585 0.000 0.871 283 L N 3.686 124.813 121.223 -0.161 0.000 2.491 283 L HA 0.459 4.822 4.340 0.037 0.000 0.267 283 L C -0.246 176.607 176.870 -0.028 0.000 0.971 283 L CA -0.081 54.742 54.840 -0.028 0.000 0.857 283 L CB 1.400 43.512 42.059 0.088 0.000 1.226 283 L HN 0.460 nan 8.230 nan 0.000 0.408 284 T N 1.614 116.150 114.554 -0.030 0.000 2.944 284 T HA 0.600 4.973 4.350 0.037 0.000 0.284 284 T C -2.220 172.476 174.700 -0.007 0.000 1.010 284 T CA -1.939 60.147 62.100 -0.023 0.000 1.025 284 T CB 1.632 70.479 68.868 -0.035 0.000 1.079 284 T HN 0.373 nan 8.240 nan 0.000 0.516 285 P HA -0.047 nan 4.420 nan 0.000 0.218 285 P C 1.381 178.676 177.300 -0.009 0.000 1.149 285 P CA 0.929 64.027 63.100 -0.004 0.000 0.817 285 P CB 0.034 31.736 31.700 0.003 0.000 0.785 286 Q N -0.840 118.955 119.800 -0.008 0.000 2.119 286 Q HA -0.130 4.233 4.340 0.037 0.000 0.201 286 Q C 1.826 177.828 176.000 0.003 0.000 0.972 286 Q CA 1.531 57.331 55.803 -0.006 0.000 0.847 286 Q CB -0.987 27.745 28.738 -0.009 0.000 0.903 286 Q HN 0.429 nan 8.270 nan 0.000 0.433 287 N N -0.186 118.519 118.700 0.008 0.000 2.106 287 N HA -0.118 4.644 4.740 0.037 0.000 0.188 287 N C 1.415 176.944 175.510 0.033 0.000 1.029 287 N CA 0.925 53.992 53.050 0.028 0.000 0.848 287 N CB -0.014 38.498 38.487 0.041 0.000 1.007 287 N HN 0.118 nan 8.380 nan 0.000 0.423 288 I N 1.485 122.066 120.570 0.018 0.000 2.127 288 I HA -0.255 3.937 4.170 0.037 0.000 0.241 288 I C 2.451 178.576 176.117 0.012 0.000 1.075 288 I CA 1.308 62.614 61.300 0.010 0.000 1.334 288 I CB -1.185 36.795 38.000 -0.034 0.000 1.040 288 I HN 0.196 nan 8.210 nan 0.000 0.405 289 R N 0.590 121.086 120.500 -0.006 0.000 2.083 289 R HA -0.275 4.088 4.340 0.037 0.000 0.237 289 R C 2.388 178.694 176.300 0.009 0.000 1.137 289 R CA 2.176 58.268 56.100 -0.012 0.000 0.951 289 R CB -0.222 30.064 30.300 -0.022 0.000 0.851 289 R HN 0.313 nan 8.270 nan 0.000 0.434 290 Q N -0.210 119.598 119.800 0.013 0.000 2.084 290 Q HA -0.082 4.280 4.340 0.037 0.000 0.202 290 Q C 1.838 177.850 176.000 0.020 0.000 0.978 290 Q CA 2.235 58.047 55.803 0.016 0.000 0.844 290 Q CB -0.780 27.969 28.738 0.019 0.000 0.898 290 Q HN 0.439 nan 8.270 nan 0.000 0.426 291 G N 0.427 109.252 108.800 0.041 0.000 2.418 291 G HA2 -0.189 3.794 3.960 0.037 0.000 0.217 291 G HA3 -0.189 3.794 3.960 0.037 0.000 0.217 291 G C 1.357 176.279 174.900 0.037 0.000 1.158 291 G CA 0.962 46.099 45.100 0.062 0.000 0.771 291 G HN 0.390 nan 8.290 nan 0.000 0.545 292 L N 0.464 121.732 121.223 0.075 0.000 2.109 292 L HA 0.073 4.435 4.340 0.037 0.000 0.207 292 L C 3.348 180.273 176.870 0.092 0.000 1.086 292 L CA 0.781 55.698 54.840 0.129 0.000 0.760 292 L CB -0.352 41.816 42.059 0.182 0.000 0.910 292 L HN 0.292 nan 8.230 nan 0.000 0.437 293 A N 0.187 123.036 122.820 0.049 0.000 1.930 293 A HA -0.063 4.279 4.320 0.037 0.000 0.217 293 A C 2.319 179.901 177.584 -0.004 0.000 1.175 293 A CA 1.633 53.693 52.037 0.039 0.000 0.627 293 A CB -0.462 18.554 19.000 0.025 0.000 0.815 293 A HN 0.375 nan 8.150 nan 0.000 0.443 294 A N 0.158 122.937 122.820 -0.068 0.000 2.275 294 A HA 0.374 4.716 4.320 0.037 0.000 0.212 294 A C 1.318 178.688 177.584 -0.358 0.000 1.201 294 A CA 0.635 52.588 52.037 -0.139 0.000 0.843 294 A CB -0.719 18.219 19.000 -0.103 0.000 0.873 294 A HN 0.725 nan 8.150 nan 0.000 0.492 295 S N -0.026 115.379 115.700 -0.491 0.000 2.568 295 S HA 0.195 4.687 4.470 0.037 0.000 0.282 295 S C -0.154 174.097 174.600 -0.582 0.000 1.338 295 S CA -0.275 57.288 58.200 -1.063 0.000 1.045 295 S CB 0.331 63.209 63.200 -0.536 0.000 0.873 295 S HN 0.501 nan 8.310 nan 0.000 0.516 296 H N 1.353 119.891 119.070 -0.886 0.000 2.538 296 H HA 0.380 4.958 4.556 0.036 0.000 0.353 296 H C -1.883 172.975 175.328 -0.783 0.000 1.109 296 H CA -0.973 54.758 56.048 -0.527 0.000 1.192 296 H CB 1.051 30.650 29.762 -0.272 0.000 1.555 296 H HN 0.831 nan 8.280 nan 0.000 0.518 297 W N 6.246 127.233 121.300 -0.522 0.000 2.483 297 W HA 0.319 5.002 4.660 0.039 0.000 0.291 297 W C -2.657 173.559 176.519 -0.505 0.000 0.997 297 W CA -2.114 54.986 57.345 -0.409 0.000 1.591 297 W CB 0.819 30.144 29.460 -0.224 0.000 1.434 297 W HN 0.512 nan 8.180 nan 0.000 0.420 298 P HA 0.175 nan 4.420 nan 0.000 0.266 298 P C 0.688 177.901 177.300 -0.145 0.000 1.215 298 P CA 0.922 63.897 63.100 -0.209 0.000 0.763 298 P CB 1.235 32.896 31.700 -0.065 0.000 0.806 299 A N 2.791 125.594 122.820 -0.029 0.000 3.028 299 A HA -0.239 4.103 4.320 0.037 0.000 0.248 299 A C 0.210 177.832 177.584 0.063 0.000 1.316 299 A CA 0.685 52.761 52.037 0.065 0.000 1.003 299 A CB -2.287 16.858 19.000 0.243 0.000 1.148 299 A HN 0.551 nan 8.150 nan 0.000 0.828 300 R N -1.040 119.467 120.500 0.012 0.000 2.312 300 R HA 0.673 5.036 4.340 0.037 0.000 0.310 300 R C 0.585 176.961 176.300 0.127 0.000 1.064 300 R CA -0.194 55.936 56.100 0.050 0.000 0.983 300 R CB 0.456 30.741 30.300 -0.025 0.000 1.139 300 R HN 0.699 nan 8.270 nan 0.000 0.536 301 L N 1.214 122.544 121.223 0.177 0.000 3.829 301 L HA -0.293 4.070 4.340 0.037 0.000 0.440 301 L C -0.011 177.122 176.870 0.438 0.000 1.192 301 L CA 0.820 55.839 54.840 0.298 0.000 0.848 301 L CB -0.807 41.376 42.059 0.206 0.000 1.744 301 L HN 0.657 nan 8.230 nan 0.000 0.920 302 E N 1.262 121.602 120.200 0.234 0.000 2.223 302 E HA 0.128 4.501 4.350 0.037 0.000 0.282 302 E C 0.354 176.957 176.600 0.004 0.000 1.046 302 E CA -0.608 55.866 56.400 0.124 0.000 0.857 302 E CB 0.745 30.474 29.700 0.049 0.000 1.055 302 E HN 0.146 nan 8.360 nan 0.000 0.409 303 K N 5.719 125.979 120.400 -0.234 0.000 2.150 303 K HA 0.099 4.442 4.320 0.037 0.000 0.261 303 K C 0.847 177.315 176.600 -0.219 0.000 1.127 303 K CA -0.220 55.822 56.287 -0.407 0.000 0.989 303 K CB -0.053 31.854 32.500 -0.989 0.000 1.475 303 K HN 0.599 nan 8.250 nan 0.000 0.391 304 I N -0.455 120.050 120.570 -0.107 0.000 3.291 304 I HA 0.098 4.290 4.170 0.037 0.000 0.279 304 I C 0.204 176.287 176.117 -0.056 0.000 1.294 304 I CA 0.119 61.385 61.300 -0.057 0.000 1.428 304 I CB 0.367 38.353 38.000 -0.023 0.000 1.070 304 I HN 0.198 nan 8.210 nan 0.000 0.478 305 S N -0.629 115.022 115.700 -0.081 0.000 2.543 305 S HA 0.330 4.822 4.470 0.037 0.000 0.273 305 S C -0.225 174.328 174.600 -0.079 0.000 1.152 305 S CA -0.586 57.580 58.200 -0.058 0.000 0.910 305 S CB 1.411 64.599 63.200 -0.020 0.000 1.105 305 S HN 0.294 nan 8.310 nan 0.000 0.465 306 D N 1.846 122.207 120.400 -0.065 0.000 2.338 306 D HA 0.251 4.913 4.640 0.037 0.000 0.224 306 D C -0.040 176.250 176.300 -0.017 0.000 0.967 306 D CA 0.890 54.854 54.000 -0.059 0.000 0.896 306 D CB 0.615 41.380 40.800 -0.058 0.000 1.028 306 D HN 0.485 nan 8.370 nan 0.000 0.493 307 T N 2.449 116.998 114.554 -0.009 0.000 3.038 307 T HA 0.343 4.715 4.350 0.037 0.000 0.344 307 T C -2.468 172.236 174.700 0.007 0.000 1.054 307 T CA -1.071 61.033 62.100 0.005 0.000 1.092 307 T CB 1.856 70.728 68.868 0.007 0.000 1.031 307 T HN 0.050 nan 8.240 nan 0.000 0.482 308 P HA 0.274 nan 4.420 nan 0.000 0.272 308 P C -0.414 176.893 177.300 0.012 0.000 1.223 308 P CA -0.685 62.425 63.100 0.016 0.000 0.784 308 P CB 1.233 32.944 31.700 0.019 0.000 0.923 309 L N 3.278 124.515 121.223 0.023 0.000 2.433 309 L HA 0.206 4.569 4.340 0.037 0.000 0.284 309 L C -0.412 176.471 176.870 0.021 0.000 1.120 309 L CA -0.333 54.523 54.840 0.028 0.000 0.879 309 L CB -0.243 41.875 42.059 0.098 0.000 1.232 309 L HN 0.197 nan 8.230 nan 0.000 0.454 310 I N 5.767 126.336 120.570 -0.002 0.000 2.433 310 I HA 0.386 4.578 4.170 0.037 0.000 0.292 310 I C -0.132 175.984 176.117 -0.001 0.000 1.001 310 I CA -0.570 60.732 61.300 0.004 0.000 1.119 310 I CB 1.781 39.786 38.000 0.009 0.000 1.289 310 I HN 0.158 nan 8.210 nan 0.000 0.438 311 V N 6.487 126.424 119.914 0.038 0.000 2.604 311 V HA 0.532 4.674 4.120 0.037 0.000 0.305 311 V C -0.106 176.023 176.094 0.058 0.000 1.043 311 V CA -0.638 61.714 62.300 0.086 0.000 0.888 311 V CB 2.769 34.745 31.823 0.254 0.000 0.995 311 V HN 0.372 nan 8.190 nan 0.000 0.429 312 I N 3.257 123.860 120.570 0.056 0.000 2.474 312 I HA 0.601 4.794 4.170 0.037 0.000 0.294 312 I C -0.584 175.582 176.117 0.082 0.000 1.005 312 I CA -0.392 60.926 61.300 0.030 0.000 1.113 312 I CB 1.745 39.738 38.000 -0.011 0.000 1.289 312 I HN 0.743 nan 8.210 nan 0.000 0.436 313 D N 2.117 122.566 120.400 0.083 0.000 2.756 313 D HA 0.563 5.226 4.640 0.037 0.000 0.226 313 D C 0.541 176.928 176.300 0.146 0.000 1.186 313 D CA -0.395 53.681 54.000 0.127 0.000 0.845 313 D CB 2.227 43.104 40.800 0.128 0.000 1.610 313 D HN 0.638 nan 8.370 nan 0.000 0.465 314 G N 1.229 110.169 108.800 0.233 0.000 3.233 314 G HA2 0.376 4.358 3.960 0.037 0.000 0.227 314 G HA3 0.376 4.358 3.960 0.037 0.000 0.227 314 G C 0.480 175.556 174.900 0.294 0.000 1.175 314 G CA 0.150 45.411 45.100 0.268 0.000 0.781 314 G HN 0.646 nan 8.290 nan 0.000 0.542 315 A N 1.757 124.697 122.820 0.201 0.000 2.540 315 A HA 0.335 4.677 4.320 0.037 0.000 0.264 315 A C 1.271 178.938 177.584 0.138 0.000 1.080 315 A CA 0.547 52.655 52.037 0.119 0.000 0.776 315 A CB -0.113 18.928 19.000 0.068 0.000 1.011 315 A HN 0.662 nan 8.150 nan 0.000 0.514 316 H N 2.417 121.483 119.070 -0.007 0.000 2.249 316 H HA 0.075 4.653 4.556 0.037 0.000 0.261 316 H C 0.511 175.828 175.328 -0.020 0.000 0.976 316 H CA 0.225 56.263 56.048 -0.018 0.000 1.322 316 H CB -1.098 28.640 29.762 -0.040 0.000 1.418 316 H HN 0.705 nan 8.280 nan 0.000 0.561 317 N N 3.515 121.961 118.700 -0.423 0.000 2.344 317 N HA 0.005 4.768 4.740 0.037 0.000 0.236 317 N C -2.103 173.309 175.510 -0.163 0.000 1.279 317 N CA -0.892 52.018 53.050 -0.233 0.000 0.882 317 N CB 0.225 38.537 38.487 -0.293 0.000 1.110 317 N HN -0.021 nan 8.380 nan 0.000 0.436 318 P HA -0.137 nan 4.420 nan 0.000 0.221 318 P C 0.114 177.376 177.300 -0.064 0.000 1.145 318 P CA 1.216 64.282 63.100 -0.056 0.000 0.795 318 P CB 0.148 31.826 31.700 -0.037 0.000 0.775 319 D N -1.459 118.879 120.400 -0.103 0.000 2.216 319 D HA 0.005 4.668 4.640 0.037 0.000 0.208 319 D C 2.157 178.382 176.300 -0.125 0.000 0.960 319 D CA 1.127 55.069 54.000 -0.096 0.000 0.861 319 D CB -0.505 40.230 40.800 -0.107 0.000 0.985 319 D HN 0.171 nan 8.370 nan 0.000 0.493 320 G N 1.374 110.049 108.800 -0.209 0.000 2.484 320 G HA2 -0.135 3.847 3.960 0.037 0.000 0.218 320 G HA3 -0.135 3.847 3.960 0.037 0.000 0.218 320 G C 1.617 176.458 174.900 -0.099 0.000 1.130 320 G CA -0.011 44.946 45.100 -0.238 0.000 0.784 320 G HN 0.257 nan 8.290 nan 0.000 0.543 321 I N -0.049 120.487 120.570 -0.057 0.000 2.296 321 I HA 0.005 4.198 4.170 0.037 0.000 0.242 321 I C 2.216 178.374 176.117 0.068 0.000 1.087 321 I CA 0.840 62.154 61.300 0.023 0.000 1.393 321 I CB 0.036 38.051 38.000 0.025 0.000 1.093 321 I HN 0.019 nan 8.210 nan 0.000 0.421 322 N N 1.367 120.094 118.700 0.046 0.000 2.205 322 N HA -0.142 4.621 4.740 0.037 0.000 0.186 322 N C 1.741 177.309 175.510 0.098 0.000 1.015 322 N CA 1.521 54.608 53.050 0.063 0.000 0.862 322 N CB -0.514 37.993 38.487 0.032 0.000 0.986 322 N HN 0.557 nan 8.380 nan 0.000 0.429 323 G N 0.225 109.100 108.800 0.126 0.000 2.403 323 G HA2 -0.162 3.821 3.960 0.037 0.000 0.216 323 G HA3 -0.162 3.821 3.960 0.037 0.000 0.216 323 G C 1.423 176.482 174.900 0.265 0.000 1.154 323 G CA 0.324 45.584 45.100 0.266 0.000 0.784 323 G HN 0.236 nan 8.290 nan 0.000 0.538 324 L N 0.967 122.318 121.223 0.212 0.000 2.046 324 L HA 0.092 4.455 4.340 0.037 0.000 0.208 324 L C 2.620 179.609 176.870 0.199 0.000 1.077 324 L CA 1.317 56.272 54.840 0.190 0.000 0.747 324 L CB -0.473 41.675 42.059 0.148 0.000 0.896 324 L HN 0.254 nan 8.230 nan 0.000 0.432 325 I N -0.829 119.880 120.570 0.231 0.000 2.208 325 I HA -0.334 3.859 4.170 0.037 0.000 0.245 325 I C 2.207 178.459 176.117 0.224 0.000 1.097 325 I CA 1.771 63.274 61.300 0.339 0.000 1.363 325 I CB -0.820 37.310 38.000 0.218 0.000 1.051 325 I HN 0.294 nan 8.210 nan 0.000 0.413 326 T N 0.689 115.317 114.554 0.122 0.000 2.788 326 T HA -0.141 4.231 4.350 0.037 0.000 0.268 326 T C 2.026 176.741 174.700 0.025 0.000 1.044 326 T CA 1.469 63.600 62.100 0.052 0.000 1.139 326 T CB -0.233 68.646 68.868 0.018 0.000 0.867 326 T HN 0.501 nan 8.240 nan 0.000 0.454 327 A N 1.095 123.928 122.820 0.022 0.000 1.898 327 A HA 0.095 4.437 4.320 0.037 0.000 0.216 327 A C 2.258 179.842 177.584 -0.001 0.000 1.181 327 A CA 0.980 52.985 52.037 -0.054 0.000 0.620 327 A CB -0.721 18.235 19.000 -0.073 0.000 0.819 327 A HN 0.473 nan 8.150 nan 0.000 0.442 328 L N -0.615 120.698 121.223 0.149 0.000 2.141 328 L HA -0.154 4.209 4.340 0.037 0.000 0.209 328 L C 2.298 179.362 176.870 0.323 0.000 1.094 328 L CA 1.006 56.027 54.840 0.303 0.000 0.763 328 L CB -0.381 41.893 42.059 0.357 0.000 0.908 328 L HN 0.233 nan 8.230 nan 0.000 0.437 329 K N 0.177 120.714 120.400 0.229 0.000 2.211 329 K HA -0.132 4.210 4.320 0.037 0.000 0.203 329 K C 2.007 178.649 176.600 0.070 0.000 1.050 329 K CA 1.131 57.511 56.287 0.156 0.000 0.945 329 K CB -0.134 32.410 32.500 0.074 0.000 0.732 329 K HN 0.500 nan 8.250 nan 0.000 0.451 330 Q N 0.188 119.989 119.800 0.002 0.000 2.096 330 Q HA 0.065 4.428 4.340 0.037 0.000 0.197 330 Q C 2.254 178.173 176.000 -0.134 0.000 0.964 330 Q CA 0.700 56.461 55.803 -0.071 0.000 0.838 330 Q CB 0.041 28.707 28.738 -0.120 0.000 0.906 330 Q HN 0.179 nan 8.270 nan 0.000 0.444 331 L N -0.719 120.374 121.223 -0.217 0.000 2.095 331 L HA 0.019 4.381 4.340 0.037 0.000 0.204 331 L C 0.257 176.840 176.870 -0.479 0.000 1.080 331 L CA 0.572 55.125 54.840 -0.479 0.000 0.759 331 L CB 0.130 41.701 42.059 -0.813 0.000 0.914 331 L HN 0.055 nan 8.230 nan 0.000 0.439 332 F N -1.383 118.591 119.950 0.040 0.000 2.480 332 F HA 0.216 4.765 4.527 0.037 0.000 0.329 332 F C 0.972 176.819 175.800 0.077 0.000 1.091 332 F CA -0.548 57.502 58.000 0.084 0.000 0.972 332 F CB 1.641 40.711 39.000 0.116 0.000 1.150 332 F HN -0.219 nan 8.300 nan 0.000 0.467 333 S N -0.158 115.695 115.700 0.254 0.000 2.666 333 S HA 0.156 4.649 4.470 0.037 0.000 0.239 333 S C -0.115 174.579 174.600 0.157 0.000 1.031 333 S CA -0.508 57.788 58.200 0.160 0.000 1.015 333 S CB -0.273 62.986 63.200 0.098 0.000 0.981 333 S HN 0.722 nan 8.310 nan 0.000 0.547 334 Q N 0.728 120.651 119.800 0.205 0.000 2.306 334 Q HA 0.721 5.083 4.340 0.037 0.000 0.269 334 Q C -3.149 172.929 176.000 0.130 0.000 1.053 334 Q CA -2.360 53.532 55.803 0.150 0.000 0.879 334 Q CB -0.021 28.807 28.738 0.150 0.000 1.344 334 Q HN -0.023 nan 8.270 nan 0.000 0.464 335 P HA 0.155 nan 4.420 nan 0.000 0.271 335 P C -0.898 176.410 177.300 0.012 0.000 1.216 335 P CA 0.030 63.171 63.100 0.070 0.000 0.771 335 P CB 0.357 32.090 31.700 0.054 0.000 0.864 336 I N -1.693 118.872 120.570 -0.010 0.000 3.042 336 I HA 0.636 4.828 4.170 0.037 0.000 0.310 336 I C -0.823 175.242 176.117 -0.087 0.000 1.117 336 I CA -0.783 60.425 61.300 -0.153 0.000 1.003 336 I CB 2.535 40.284 38.000 -0.419 0.000 1.228 336 I HN 0.024 nan 8.210 nan 0.000 0.443 337 T N 2.888 117.380 114.554 -0.103 0.000 2.824 337 T HA 0.586 4.958 4.350 0.037 0.000 0.280 337 T C -0.514 174.141 174.700 -0.075 0.000 0.995 337 T CA -0.381 61.712 62.100 -0.012 0.000 1.009 337 T CB 1.714 70.636 68.868 0.091 0.000 0.955 337 T HN 0.409 nan 8.240 nan 0.000 0.452 338 V N 4.959 124.851 119.914 -0.036 0.000 2.444 338 V HA 0.483 4.626 4.120 0.037 0.000 0.294 338 V C -0.299 175.840 176.094 0.075 0.000 1.022 338 V CA -0.791 61.465 62.300 -0.073 0.000 0.850 338 V CB 1.473 33.189 31.823 -0.178 0.000 0.992 338 V HN 0.786 nan 8.190 nan 0.000 0.426 339 I N 4.284 124.906 120.570 0.086 0.000 2.321 339 I HA 0.738 4.931 4.170 0.037 0.000 0.291 339 I C 0.294 176.470 176.117 0.099 0.000 0.998 339 I CA -0.356 61.033 61.300 0.149 0.000 1.227 339 I CB 1.658 39.747 38.000 0.148 0.000 1.368 339 I HN 0.682 nan 8.210 nan 0.000 0.466 340 A N 4.735 127.623 122.820 0.113 0.000 2.335 340 A HA 0.792 5.135 4.320 0.037 0.000 0.304 340 A C -0.130 177.508 177.584 0.090 0.000 1.118 340 A CA -0.537 51.552 52.037 0.085 0.000 0.757 340 A CB 1.343 20.390 19.000 0.078 0.000 1.188 340 A HN 0.825 nan 8.150 nan 0.000 0.460 341 G N 2.404 111.249 108.800 0.074 0.000 2.744 341 G HA2 0.566 4.548 3.960 0.037 0.000 0.309 341 G HA3 0.566 4.548 3.960 0.037 0.000 0.309 341 G C -0.544 174.389 174.900 0.055 0.000 1.328 341 G CA -0.274 44.870 45.100 0.073 0.000 1.034 341 G HN 0.656 nan 8.290 nan 0.000 0.518 342 I N 1.457 122.059 120.570 0.054 0.000 2.822 342 I HA 0.466 4.658 4.170 0.037 0.000 0.312 342 I C 0.223 176.363 176.117 0.038 0.000 1.011 342 I CA -0.971 60.358 61.300 0.048 0.000 1.105 342 I CB 2.030 40.059 38.000 0.048 0.000 1.291 342 I HN 0.144 nan 8.210 nan 0.000 0.474 352 A N 1.005 123.846 122.820 0.035 0.000 2.132 352 A HA 0.409 4.751 4.320 0.037 0.000 0.213 352 A C 1.585 179.192 177.584 0.038 0.000 1.154 352 A CA 1.529 53.591 52.037 0.041 0.000 0.753 352 A CB -0.907 18.114 19.000 0.034 0.000 0.826 352 A HN 0.670 nan 8.150 nan 0.000 0.469 353 D N -1.182 119.235 120.400 0.028 0.000 2.392 353 D HA 0.251 4.913 4.640 0.037 0.000 0.206 353 D C 1.997 178.307 176.300 0.015 0.000 1.046 353 D CA 1.028 55.039 54.000 0.018 0.000 0.865 353 D CB -0.518 40.287 40.800 0.008 0.000 0.969 353 D HN 0.564 nan 8.370 nan 0.000 0.509 354 R N 0.178 120.692 120.500 0.024 0.000 2.189 354 R HA 0.380 4.743 4.340 0.037 0.000 0.218 354 R C 2.218 178.541 176.300 0.038 0.000 1.074 354 R CA 0.921 57.031 56.100 0.018 0.000 0.991 354 R CB -1.090 29.227 30.300 0.027 0.000 0.883 354 R HN 0.544 nan 8.270 nan 0.000 0.457 355 L N 0.299 121.578 121.223 0.095 0.000 2.130 355 L HA -0.039 4.323 4.340 0.037 0.000 0.200 355 L C 3.110 180.076 176.870 0.159 0.000 1.075 355 L CA 1.629 56.593 54.840 0.207 0.000 0.768 355 L CB -0.447 41.737 42.059 0.209 0.000 0.933 355 L HN 0.539 nan 8.230 nan 0.000 0.451 356 T N -1.907 112.697 114.554 0.085 0.000 2.803 356 T HA -0.167 4.205 4.350 0.037 0.000 0.269 356 T C 1.657 176.362 174.700 0.008 0.000 1.052 356 T CA 1.180 63.308 62.100 0.045 0.000 1.136 356 T CB -0.302 68.578 68.868 0.020 0.000 0.864 356 T HN 0.300 nan 8.240 nan 0.000 0.467 357 A N 0.331 123.140 122.820 -0.018 0.000 2.238 357 A HA 0.773 5.115 4.320 0.037 0.000 0.210 357 A C 2.421 179.927 177.584 -0.130 0.000 1.179 357 A CA 0.755 52.758 52.037 -0.057 0.000 0.827 357 A CB -0.536 18.436 19.000 -0.047 0.000 0.856 357 A HN 0.688 nan 8.150 nan 0.000 0.488 358 A N -0.970 121.722 122.820 -0.213 0.000 1.993 358 A HA 0.586 4.928 4.320 0.037 0.000 0.207 358 A C 0.390 177.517 177.584 -0.762 0.000 1.224 358 A CA 0.292 51.999 52.037 -0.549 0.000 0.749 358 A CB 0.044 18.563 19.000 -0.803 0.000 0.884 358 A HN 0.331 nan 8.150 nan 0.000 0.467 359 F N -1.912 118.035 119.950 -0.005 0.000 2.556 359 F HA 0.542 5.091 4.527 0.037 0.000 0.327 359 F C 1.578 177.364 175.800 -0.024 0.000 1.059 359 F CA -0.178 57.815 58.000 -0.012 0.000 0.953 359 F CB 1.473 40.465 39.000 -0.014 0.000 1.227 359 F HN 0.019 nan 8.300 nan 0.000 0.478 360 S N 0.375 116.180 115.700 0.174 0.000 2.482 360 S HA -0.120 4.372 4.470 0.037 0.000 0.226 360 S C 0.690 175.314 174.600 0.039 0.000 1.048 360 S CA 1.575 59.821 58.200 0.076 0.000 1.158 360 S CB -0.359 62.881 63.200 0.066 0.000 1.130 360 S HN 0.659 nan 8.310 nan 0.000 0.413 361 T N 2.030 116.599 114.554 0.024 0.000 2.806 361 T HA 0.607 4.979 4.350 0.037 0.000 0.290 361 T C -0.991 173.669 174.700 -0.067 0.000 0.966 361 T CA -0.437 61.624 62.100 -0.065 0.000 1.060 361 T CB 1.445 70.286 68.868 -0.044 0.000 0.927 361 T HN 0.184 nan 8.240 nan 0.000 0.485 362 V N 4.188 123.993 119.914 -0.181 0.000 2.524 362 V HA 0.369 4.511 4.120 0.037 0.000 0.297 362 V C -1.359 174.610 176.094 -0.208 0.000 1.035 362 V CA -1.034 61.210 62.300 -0.094 0.000 0.867 362 V CB 1.082 32.912 31.823 0.010 0.000 1.004 362 V HN 0.831 nan 8.190 nan 0.000 0.426 363 Y N 4.624 124.947 120.300 0.039 0.000 2.360 363 Y HA 0.692 5.264 4.550 0.037 0.000 0.337 363 Y C 0.075 176.003 175.900 0.048 0.000 1.039 363 Y CA -0.773 57.351 58.100 0.041 0.000 1.109 363 Y CB 1.798 40.284 38.460 0.043 0.000 1.201 363 Y HN 0.432 nan 8.280 nan 0.000 0.458 364 L N 5.298 126.638 121.223 0.195 0.000 2.319 364 L HA 0.670 5.032 4.340 0.037 0.000 0.281 364 L C -0.580 176.371 176.870 0.134 0.000 1.005 364 L CA -0.958 53.962 54.840 0.134 0.000 0.828 364 L CB 0.927 43.039 42.059 0.087 0.000 1.227 364 L HN 0.456 nan 8.230 nan 0.000 0.415 365 V N 1.382 121.374 119.914 0.129 0.000 3.113 365 V HA 0.758 4.900 4.120 0.037 0.000 0.316 365 V C -2.539 173.616 176.094 0.101 0.000 1.125 365 V CA -2.123 60.247 62.300 0.116 0.000 1.026 365 V CB 1.802 33.710 31.823 0.142 0.000 1.080 365 V HN 0.497 nan 8.190 nan 0.000 0.444 366 P HA 0.304 nan 4.420 nan 0.000 0.276 366 P C -0.561 176.796 177.300 0.095 0.000 1.244 366 P CA -0.235 62.912 63.100 0.077 0.000 0.801 366 P CB 1.380 33.116 31.700 0.061 0.000 1.006 367 V N 3.844 123.800 119.914 0.070 0.000 2.488 367 V HA 0.155 4.297 4.120 0.037 0.000 0.277 367 V C -1.865 174.270 176.094 0.068 0.000 1.046 367 V CA -1.421 60.917 62.300 0.063 0.000 0.986 367 V CB 0.333 32.176 31.823 0.033 0.000 0.989 367 V HN 0.574 nan 8.190 nan 0.000 0.475 368 P HA 0.180 nan 4.420 nan 0.000 0.266 368 P C 0.703 178.034 177.300 0.052 0.000 1.195 368 P CA 0.905 64.063 63.100 0.098 0.000 0.768 368 P CB 0.488 32.274 31.700 0.144 0.000 0.838 369 G N 1.135 109.962 108.800 0.045 0.000 2.295 369 G HA2 -0.167 3.815 3.960 0.037 0.000 0.287 369 G HA3 -0.167 3.815 3.960 0.037 0.000 0.287 369 G C -0.108 174.797 174.900 0.009 0.000 1.055 369 G CA 0.206 45.319 45.100 0.022 0.000 0.922 369 G HN 0.662 nan 8.290 nan 0.000 0.503 370 T N -0.338 114.225 114.554 0.014 0.000 2.942 370 T HA 0.524 4.897 4.350 0.037 0.000 0.327 370 T C -2.703 172.003 174.700 0.011 0.000 1.360 370 T CA -0.729 61.375 62.100 0.007 0.000 1.055 370 T CB 2.295 71.167 68.868 0.007 0.000 1.261 370 T HN 0.120 nan 8.240 nan 0.000 0.485 371 P HA 0.495 nan 4.420 nan 0.000 0.271 371 P C -0.519 176.788 177.300 0.012 0.000 1.216 371 P CA -0.388 62.716 63.100 0.007 0.000 0.776 371 P CB 0.337 32.038 31.700 0.002 0.000 0.881 372 R N 1.755 122.263 120.500 0.014 0.000 2.230 372 R HA 0.652 5.015 4.340 0.037 0.000 0.337 372 R C 0.387 176.695 176.300 0.014 0.000 1.063 372 R CA -0.159 55.951 56.100 0.017 0.000 0.935 372 R CB -0.233 30.079 30.300 0.020 0.000 1.121 372 R HN 0.716 nan 8.270 nan 0.000 0.486 373 A N 1.936 124.764 122.820 0.014 0.000 2.250 373 A HA 0.832 5.175 4.320 0.037 0.000 0.283 373 A C -0.008 177.584 177.584 0.013 0.000 1.206 373 A CA -0.368 51.675 52.037 0.011 0.000 0.840 373 A CB 0.354 19.360 19.000 0.010 0.000 1.220 373 A HN 0.649 nan 8.150 nan 0.000 0.505 387 L N 3.051 124.331 121.223 0.095 0.000 2.410 387 L HA 0.267 4.629 4.340 0.037 0.000 0.273 387 L C -0.052 176.894 176.870 0.126 0.000 1.144 387 L CA 0.378 55.280 54.840 0.104 0.000 0.863 387 L CB 0.400 42.497 42.059 0.063 0.000 1.140 387 L HN -0.119 nan 8.230 nan 0.000 0.463 388 K N 1.800 122.269 120.400 0.115 0.000 2.508 388 K HA 0.248 4.591 4.320 0.037 0.000 0.260 388 K C -0.515 176.109 176.600 0.040 0.000 0.949 388 K CA -0.767 55.562 56.287 0.070 0.000 0.834 388 K CB 1.912 34.442 32.500 0.049 0.000 1.365 388 K HN 0.312 nan 8.250 nan 0.000 0.437 389 D N 0.499 120.903 120.400 0.006 0.000 2.349 389 D HA 0.005 4.668 4.640 0.037 0.000 0.224 389 D C 0.031 176.325 176.300 -0.010 0.000 1.029 389 D CA 0.645 54.645 54.000 0.000 0.000 0.879 389 D CB 0.315 41.106 40.800 -0.015 0.000 0.906 389 D HN 0.544 nan 8.370 nan 0.000 0.528 390 S N -1.410 114.278 115.700 -0.021 0.000 2.633 390 S HA 0.057 4.550 4.470 0.037 0.000 0.271 390 S C 0.493 175.075 174.600 -0.030 0.000 1.112 390 S CA -1.092 57.088 58.200 -0.033 0.000 0.828 390 S CB -0.199 62.908 63.200 -0.155 0.000 1.086 390 S HN 0.176 nan 8.310 nan 0.000 0.461 391 W N 1.082 122.368 121.300 -0.023 0.000 2.374 391 W HA -0.088 4.595 4.660 0.038 0.000 0.288 391 W C 0.971 177.452 176.519 -0.064 0.000 1.218 391 W CA 1.799 59.122 57.345 -0.035 0.000 1.245 391 W CB -1.419 28.033 29.460 -0.013 0.000 1.126 391 W HN 0.773 nan 8.180 nan 0.000 0.545 392 Q N 1.306 120.547 119.800 -0.932 0.000 2.061 392 Q HA -0.186 4.177 4.340 0.037 0.000 0.204 392 Q C 2.136 177.894 176.000 -0.402 0.000 0.984 392 Q CA 2.681 57.950 55.803 -0.891 0.000 0.846 392 Q CB -0.682 27.478 28.738 -0.964 0.000 0.902 392 Q HN 0.443 nan 8.270 nan 0.000 0.421 393 E N 0.047 120.059 120.200 -0.315 0.000 2.110 393 E HA -0.166 4.206 4.350 0.037 0.000 0.193 393 E C 1.903 178.344 176.600 -0.265 0.000 0.988 393 E CA 0.903 57.168 56.400 -0.225 0.000 0.804 393 E CB -0.168 29.434 29.700 -0.163 0.000 0.745 393 E HN 0.405 nan 8.360 nan 0.000 0.458 394 A N 1.069 123.717 122.820 -0.286 0.000 1.897 394 A HA -0.133 4.210 4.320 0.037 0.000 0.215 394 A C 2.124 179.452 177.584 -0.428 0.000 1.181 394 A CA 0.806 52.523 52.037 -0.534 0.000 0.620 394 A CB -0.429 18.381 19.000 -0.318 0.000 0.821 394 A HN 0.205 nan 8.150 nan 0.000 0.443 395 L N -0.041 121.079 121.223 -0.170 0.000 1.994 395 L HA -0.053 4.310 4.340 0.037 0.000 0.208 395 L C 2.669 179.479 176.870 -0.100 0.000 1.071 395 L CA 2.319 57.122 54.840 -0.061 0.000 0.745 395 L CB -0.956 41.151 42.059 0.081 0.000 0.892 395 L HN 0.333 nan 8.230 nan 0.000 0.431 396 A N -0.635 122.104 122.820 -0.135 0.000 1.933 396 A HA -0.080 4.262 4.320 0.037 0.000 0.218 396 A C 2.432 179.955 177.584 -0.101 0.000 1.175 396 A CA 1.812 53.784 52.037 -0.107 0.000 0.628 396 A CB -1.127 17.800 19.000 -0.121 0.000 0.814 396 A HN 0.588 nan 8.150 nan 0.000 0.444 397 A N -0.912 121.813 122.820 -0.159 0.000 1.877 397 A HA -0.102 4.241 4.320 0.037 0.000 0.216 397 A C 2.501 180.053 177.584 -0.054 0.000 1.186 397 A CA 2.165 54.130 52.037 -0.120 0.000 0.620 397 A CB -0.990 17.889 19.000 -0.201 0.000 0.822 397 A HN 0.534 nan 8.150 nan 0.000 0.443 398 S N -0.588 115.058 115.700 -0.090 0.000 2.368 398 S HA -0.056 4.437 4.470 0.037 0.000 0.224 398 S C 1.911 176.525 174.600 0.024 0.000 1.029 398 S CA 1.329 59.550 58.200 0.036 0.000 0.988 398 S CB -0.459 62.779 63.200 0.063 0.000 0.838 398 S HN 0.474 nan 8.310 nan 0.000 0.462 399 L N 1.540 122.760 121.223 -0.004 0.000 2.201 399 L HA -0.070 4.292 4.340 0.037 0.000 0.212 399 L C 2.525 179.398 176.870 0.004 0.000 1.105 399 L CA 1.253 56.096 54.840 0.004 0.000 0.775 399 L CB -0.545 41.513 42.059 -0.002 0.000 0.913 399 L HN 0.516 nan 8.230 nan 0.000 0.440 400 N N -0.442 118.256 118.700 -0.003 0.000 2.251 400 N HA -0.158 4.604 4.740 0.037 0.000 0.181 400 N C 1.226 176.745 175.510 0.015 0.000 1.019 400 N CA 0.912 53.963 53.050 0.001 0.000 0.862 400 N CB 0.276 38.758 38.487 -0.009 0.000 0.992 400 N HN 0.232 nan 8.380 nan 0.000 0.429 401 D N 0.300 120.717 120.400 0.027 0.000 2.103 401 D HA -0.049 4.613 4.640 0.037 0.000 0.199 401 D C 0.644 176.967 176.300 0.038 0.000 0.978 401 D CA 1.055 55.079 54.000 0.040 0.000 0.829 401 D CB 0.273 41.113 40.800 0.067 0.000 0.981 401 D HN 0.229 nan 8.370 nan 0.000 0.464 402 V N -2.200 117.739 119.914 0.041 0.000 2.564 402 V HA 0.304 4.446 4.120 0.037 0.000 0.259 402 V C -2.377 173.736 176.094 0.031 0.000 0.936 402 V CA -1.439 60.883 62.300 0.036 0.000 0.867 402 V CB 1.630 33.479 31.823 0.042 0.000 1.076 402 V HN -0.232 nan 8.190 nan 0.000 0.476 403 P HA -0.164 nan 4.420 nan 0.000 0.218 403 P C 0.899 178.214 177.300 0.024 0.000 1.154 403 P CA 1.894 65.007 63.100 0.021 0.000 0.872 403 P CB 0.178 31.889 31.700 0.018 0.000 0.790 404 D N -1.566 118.851 120.400 0.028 0.000 2.349 404 D HA -0.050 4.612 4.640 0.037 0.000 0.224 404 D C 0.891 177.212 176.300 0.035 0.000 1.029 404 D CA 0.451 54.471 54.000 0.033 0.000 0.879 404 D CB -0.252 40.569 40.800 0.036 0.000 0.906 404 D HN 0.355 nan 8.370 nan 0.000 0.528 405 Q N 1.604 121.419 119.800 0.026 0.000 2.279 405 Q HA 0.228 4.591 4.340 0.037 0.000 0.256 405 Q C -2.575 173.417 176.000 -0.012 0.000 0.937 405 Q CA -1.827 53.983 55.803 0.012 0.000 0.933 405 Q CB 1.441 30.189 28.738 0.017 0.000 1.189 405 Q HN -0.168 nan 8.270 nan 0.000 0.417 406 P HA 0.069 nan 4.420 nan 0.000 0.269 406 P C -1.160 176.051 177.300 -0.149 0.000 1.209 406 P CA 0.124 63.160 63.100 -0.107 0.000 0.776 406 P CB 0.599 32.153 31.700 -0.244 0.000 0.876 407 I N 2.039 122.553 120.570 -0.095 0.000 2.465 407 I HA 0.295 4.487 4.170 0.037 0.000 0.291 407 I C -0.574 175.498 176.117 -0.075 0.000 1.014 407 I CA -0.549 60.709 61.300 -0.071 0.000 1.093 407 I CB 2.038 40.038 38.000 -0.000 0.000 1.267 407 I HN -0.023 nan 8.210 nan 0.000 0.431 408 V N 6.929 126.779 119.914 -0.106 0.000 2.409 408 V HA 0.498 4.641 4.120 0.037 0.000 0.291 408 V C -0.126 175.944 176.094 -0.041 0.000 1.020 408 V CA -0.503 61.751 62.300 -0.076 0.000 0.848 408 V CB 1.563 33.289 31.823 -0.163 0.000 0.990 408 V HN 0.458 nan 8.190 nan 0.000 0.430 409 I N 4.520 125.082 120.570 -0.013 0.000 2.362 409 I HA 0.658 4.851 4.170 0.037 0.000 0.289 409 I C 0.205 176.317 176.117 -0.008 0.000 0.994 409 I CA 0.122 61.413 61.300 -0.014 0.000 1.158 409 I CB 1.878 39.843 38.000 -0.057 0.000 1.315 409 I HN 0.715 nan 8.210 nan 0.000 0.451 410 T N 2.685 117.244 114.554 0.009 0.000 2.612 410 T HA 0.710 5.082 4.350 0.037 0.000 0.296 410 T C 0.432 175.157 174.700 0.041 0.000 1.148 410 T CA 0.372 62.491 62.100 0.032 0.000 1.077 410 T CB 1.428 70.323 68.868 0.046 0.000 1.591 410 T HN 0.883 nan 8.240 nan 0.000 0.479 411 G N 0.771 109.608 108.800 0.062 0.000 2.424 411 G HA2 -0.089 3.893 3.960 0.037 0.000 0.207 411 G HA3 -0.089 3.893 3.960 0.037 0.000 0.207 411 G C 0.443 175.392 174.900 0.081 0.000 1.061 411 G CA 0.855 45.995 45.100 0.067 0.000 0.657 411 G HN 1.880 nan 8.290 nan 0.000 0.508 412 S N -1.158 114.576 115.700 0.056 0.000 2.998 412 S HA 0.817 5.310 4.470 0.037 0.000 0.321 412 S C 0.740 175.320 174.600 -0.034 0.000 1.171 412 S CA -0.076 58.139 58.200 0.025 0.000 0.882 412 S CB 1.292 64.490 63.200 -0.002 0.000 1.301 412 S HN 0.505 nan 8.310 nan 0.000 0.629 413 L N -0.821 120.332 121.223 -0.118 0.000 2.624 413 L HA 0.265 4.628 4.340 0.037 0.000 0.222 413 L C 3.063 179.868 176.870 -0.109 0.000 1.046 413 L CA 0.912 55.651 54.840 -0.167 0.000 0.872 413 L CB -0.790 41.069 42.059 -0.333 0.000 1.190 413 L HN 0.892 nan 8.230 nan 0.000 0.487 414 Y N 0.530 120.775 120.300 -0.091 0.000 2.293 414 Y HA -0.193 4.380 4.550 0.037 0.000 0.291 414 Y C 2.349 178.215 175.900 -0.056 0.000 1.137 414 Y CA 2.077 60.141 58.100 -0.059 0.000 1.202 414 Y CB -0.459 37.977 38.460 -0.040 0.000 0.990 414 Y HN 0.199 nan 8.280 nan 0.000 0.537 415 L N 1.095 122.277 121.223 -0.067 0.000 2.027 415 L HA 0.047 4.410 4.340 0.037 0.000 0.206 415 L C 2.790 179.539 176.870 -0.201 0.000 1.074 415 L CA 2.099 56.864 54.840 -0.125 0.000 0.745 415 L CB -1.215 40.792 42.059 -0.088 0.000 0.898 415 L HN 0.396 nan 8.230 nan 0.000 0.433 416 A N -0.402 122.347 122.820 -0.118 0.000 1.884 416 A HA -0.296 4.046 4.320 0.037 0.000 0.219 416 A C 2.450 179.979 177.584 -0.092 0.000 1.197 416 A CA 2.888 54.872 52.037 -0.089 0.000 0.637 416 A CB -1.376 17.638 19.000 0.024 0.000 0.827 416 A HN 0.702 nan 8.150 nan 0.000 0.450 417 S N -0.157 115.515 115.700 -0.047 0.000 2.428 417 S HA 0.173 4.665 4.470 0.037 0.000 0.230 417 S C 2.050 176.620 174.600 -0.050 0.000 1.014 417 S CA 1.158 59.347 58.200 -0.017 0.000 0.957 417 S CB -0.581 62.629 63.200 0.016 0.000 0.784 417 S HN 0.900 nan 8.310 nan 0.000 0.499 418 A N 1.884 124.648 122.820 -0.093 0.000 1.877 418 A HA 0.065 4.407 4.320 0.037 0.000 0.216 418 A C 2.410 179.880 177.584 -0.190 0.000 1.186 418 A CA 1.689 53.683 52.037 -0.071 0.000 0.620 418 A CB -1.148 17.826 19.000 -0.044 0.000 0.822 418 A HN 0.418 nan 8.150 nan 0.000 0.443 419 V N -0.046 119.553 119.914 -0.525 0.000 2.307 419 V HA -0.242 3.900 4.120 0.037 0.000 0.245 419 V C 2.635 178.545 176.094 -0.307 0.000 1.045 419 V CA 2.259 64.070 62.300 -0.816 0.000 1.024 419 V CB -0.849 30.380 31.823 -0.991 0.000 0.651 419 V HN 0.638 nan 8.190 nan 0.000 0.449 420 R N -0.234 120.157 120.500 -0.181 0.000 2.083 420 R HA -0.239 4.123 4.340 0.037 0.000 0.237 420 R C 2.510 178.805 176.300 -0.008 0.000 1.137 420 R CA 2.102 58.165 56.100 -0.061 0.000 0.951 420 R CB -0.366 29.925 30.300 -0.015 0.000 0.851 420 R HN 0.595 nan 8.270 nan 0.000 0.434 421 Q N -0.373 119.431 119.800 0.006 0.000 2.084 421 Q HA -0.143 4.220 4.340 0.037 0.000 0.202 421 Q C 1.577 177.619 176.000 0.071 0.000 0.978 421 Q CA 2.209 58.040 55.803 0.046 0.000 0.844 421 Q CB -0.031 28.741 28.738 0.057 0.000 0.898 421 Q HN 0.382 nan 8.270 nan 0.000 0.426 422 T N 1.721 116.335 114.554 0.100 0.000 2.708 422 T HA -0.085 4.288 4.350 0.037 0.000 0.266 422 T C 1.819 176.608 174.700 0.148 0.000 1.037 422 T CA 1.214 63.420 62.100 0.177 0.000 1.146 422 T CB -0.127 68.973 68.868 0.387 0.000 0.865 422 T HN 0.266 nan 8.240 nan 0.000 0.435 423 L N -0.037 121.258 121.223 0.120 0.000 2.492 423 L HA 0.247 4.609 4.340 0.037 0.000 0.223 423 L C 1.900 178.803 176.870 0.056 0.000 1.132 423 L CA 0.540 55.437 54.840 0.095 0.000 0.850 423 L CB -0.152 41.956 42.059 0.081 0.000 0.966 423 L HN 0.241 nan 8.230 nan 0.000 0.454 424 L N -1.311 119.941 121.223 0.047 0.000 2.642 424 L HA 0.399 4.762 4.340 0.037 0.000 0.233 424 L C 0.830 177.723 176.870 0.038 0.000 1.077 424 L CA 0.269 55.132 54.840 0.038 0.000 0.879 424 L CB 0.659 42.740 42.059 0.037 0.000 1.151 424 L HN 0.324 nan 8.230 nan 0.000 0.495 425 G N 0.000 108.828 108.800 0.046 0.000 5.446 425 G HA2 0.000 3.982 3.960 0.037 0.000 0.244 425 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 425 G CA 0.000 45.125 45.100 0.042 0.000 0.502 425 G HN 0.000 nan 8.290 nan 0.000 0.925