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 3d5r_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSRSTDAERL KHLIVTPSGA GEQNMIGMTP TVIAVHYLDE TEQWEKFGLE DATA SEQUENCE KRQGALELIK KGYTQQLAFR QPSSAFAAFV KRAPSTWLTA YVVKVFSLAV DATA SEQUENCE NLIAIDSQVL cGAVKWLILE KQKPDGVFQE DAPVIHQEMI GGLRNNNEKD DATA SEQUENCE MALTAFVLIS LQEAKDIcEE QVNSLPGSIT KAGDFLEANY MNLQRSYTVA DATA SEQUENCE IAGYALAQMG RLKGPLLNKF LTTAKDKNRW EDPGKQLYNV EATSYALLAL DATA SEQUENCE LQLKDFDFVP PVVRWLNEQR YYGGGYGSTQ ATFMVFQALA QYQKDAP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.983 3.960 0.039 0.000 0.244 2 G C 0.000 174.998 174.900 0.163 0.000 0.946 2 G CA 0.000 45.117 45.100 0.028 0.000 0.502 3 S N -0.511 115.386 115.700 0.329 0.000 2.718 3 S HA 0.699 5.192 4.470 0.039 0.000 0.300 3 S C 0.442 175.155 174.600 0.188 0.000 1.117 3 S CA -0.810 57.534 58.200 0.241 0.000 1.002 3 S CB 1.415 64.760 63.200 0.242 0.000 1.092 3 S HN 0.664 nan 8.310 nan 0.000 0.542 4 R N 1.046 121.623 120.500 0.128 0.000 2.679 4 R HA 0.199 4.563 4.340 0.039 0.000 0.268 4 R C 0.570 176.952 176.300 0.137 0.000 1.044 4 R CA 0.220 56.379 56.100 0.098 0.000 1.105 4 R CB 0.330 30.672 30.300 0.070 0.000 0.989 4 R HN 0.562 nan 8.270 nan 0.000 0.447 5 S N 0.407 116.172 115.700 0.108 0.000 2.614 5 S HA 0.139 4.632 4.470 0.039 0.000 0.265 5 S C -0.309 174.401 174.600 0.184 0.000 1.303 5 S CA -0.559 57.733 58.200 0.153 0.000 1.000 5 S CB 0.723 63.942 63.200 0.031 0.000 0.935 5 S HN 0.542 nan 8.310 nan 0.000 0.551 6 T N 3.069 117.820 114.554 0.329 0.000 2.794 6 T HA 0.132 4.505 4.350 0.039 0.000 0.296 6 T C -0.326 174.442 174.700 0.113 0.000 0.949 6 T CA -0.185 62.061 62.100 0.243 0.000 1.101 6 T CB 0.439 69.483 68.868 0.293 0.000 0.905 6 T HN 0.664 nan 8.240 nan 0.000 0.516 7 D N 2.571 122.959 120.400 -0.019 0.000 2.520 7 D HA 0.097 4.760 4.640 0.039 0.000 0.243 7 D C 1.258 177.414 176.300 -0.240 0.000 1.160 7 D CA 0.020 53.947 54.000 -0.122 0.000 0.877 7 D CB 0.526 41.247 40.800 -0.131 0.000 1.150 7 D HN 0.541 nan 8.370 nan 0.000 0.494 8 A N 4.299 126.923 122.820 -0.327 0.000 1.986 8 A HA -0.249 4.094 4.320 0.039 0.000 0.220 8 A C 1.946 179.119 177.584 -0.684 0.000 1.171 8 A CA 1.662 53.320 52.037 -0.632 0.000 0.640 8 A CB -0.501 17.947 19.000 -0.920 0.000 0.811 8 A HN 0.653 nan 8.150 nan 0.000 0.451 9 E N -0.284 119.667 120.200 -0.416 0.000 2.204 9 E HA -0.118 4.255 4.350 0.039 0.000 0.195 9 E C 1.989 178.450 176.600 -0.232 0.000 0.990 9 E CA 0.742 56.998 56.400 -0.240 0.000 0.821 9 E CB -0.096 29.539 29.700 -0.108 0.000 0.750 9 E HN 0.403 nan 8.360 nan 0.000 0.477 10 R N -0.436 119.857 120.500 -0.344 0.000 2.276 10 R HA 0.060 4.423 4.340 0.039 0.000 0.203 10 R C 1.277 177.416 176.300 -0.267 0.000 1.017 10 R CA 0.477 56.310 56.100 -0.446 0.000 1.010 10 R CB -0.041 29.662 30.300 -0.995 0.000 0.900 10 R HN 0.292 nan 8.270 nan 0.000 0.469 11 L N 0.896 121.916 121.223 -0.340 0.000 2.766 11 L HA 0.165 4.528 4.340 0.039 0.000 0.242 11 L C 1.845 178.487 176.870 -0.380 0.000 1.136 11 L CA -0.111 54.466 54.840 -0.438 0.000 0.933 11 L CB -0.030 41.691 42.059 -0.563 0.000 1.241 11 L HN 0.053 nan 8.230 nan 0.000 0.522 12 K N 0.769 121.074 120.400 -0.159 0.000 2.211 12 K HA -0.206 4.138 4.320 0.039 0.000 0.204 12 K C 1.728 178.345 176.600 0.028 0.000 1.047 12 K CA 1.599 57.911 56.287 0.042 0.000 0.935 12 K CB -0.486 32.126 32.500 0.187 0.000 0.728 12 K HN 0.531 nan 8.250 nan 0.000 0.452 13 H N 0.825 119.898 119.070 0.005 0.000 2.555 13 H HA 0.090 4.670 4.556 0.039 0.000 0.269 13 H C 1.542 176.885 175.328 0.026 0.000 0.988 13 H CA 0.264 56.326 56.048 0.023 0.000 1.178 13 H CB -0.207 29.564 29.762 0.016 0.000 1.373 13 H HN 0.213 nan 8.280 nan 0.000 0.588 14 L N 0.698 121.634 121.223 -0.478 0.000 2.558 14 L HA 0.121 4.484 4.340 0.039 0.000 0.225 14 L C 0.155 176.982 176.870 -0.072 0.000 1.128 14 L CA -0.073 54.589 54.840 -0.298 0.000 0.868 14 L CB 0.023 41.839 42.059 -0.405 0.000 1.006 14 L HN 0.061 nan 8.230 nan 0.000 0.454 15 I N 0.503 121.068 120.570 -0.008 0.000 2.278 15 I HA 0.091 4.284 4.170 0.039 0.000 0.296 15 I C -0.055 176.104 176.117 0.071 0.000 1.121 15 I CA 0.414 61.754 61.300 0.067 0.000 1.267 15 I CB 0.573 38.644 38.000 0.119 0.000 1.447 15 I HN -0.257 nan 8.210 nan 0.000 0.509 16 V N 4.418 124.376 119.914 0.074 0.000 2.815 16 V HA 0.469 4.612 4.120 0.039 0.000 0.314 16 V C 0.283 176.424 176.094 0.079 0.000 1.064 16 V CA -0.798 61.549 62.300 0.079 0.000 0.952 16 V CB 2.300 34.175 31.823 0.086 0.000 1.020 16 V HN 0.556 nan 8.190 nan 0.000 0.439 17 T N 5.576 120.175 114.554 0.075 0.000 2.749 17 T HA 0.336 4.709 4.350 0.039 0.000 0.295 17 T C -2.392 172.353 174.700 0.076 0.000 0.936 17 T CA -0.634 61.508 62.100 0.071 0.000 1.060 17 T CB 0.950 69.856 68.868 0.064 0.000 0.904 17 T HN 0.530 nan 8.240 nan 0.000 0.500 18 P HA 0.345 nan 4.420 nan 0.000 0.280 18 P C -0.799 176.550 177.300 0.081 0.000 1.244 18 P CA -0.395 62.755 63.100 0.084 0.000 0.784 18 P CB 0.972 32.731 31.700 0.099 0.000 0.913 19 S N 0.942 116.684 115.700 0.070 0.000 2.656 19 S HA 0.836 5.329 4.470 0.039 0.000 0.273 19 S C -0.075 174.558 174.600 0.055 0.000 1.168 19 S CA -0.022 58.224 58.200 0.075 0.000 0.817 19 S CB 1.350 64.594 63.200 0.073 0.000 1.146 19 S HN 0.902 nan 8.310 nan 0.000 0.475 20 G N 0.355 109.201 108.800 0.076 0.000 2.582 20 G HA2 0.447 4.431 3.960 0.039 0.000 0.222 20 G HA3 0.447 4.431 3.960 0.039 0.000 0.222 20 G C 0.130 175.044 174.900 0.024 0.000 1.311 20 G CA -0.095 45.035 45.100 0.050 0.000 0.915 20 G HN 1.877 nan 8.290 nan 0.000 0.528 21 A N -1.239 121.497 122.820 -0.140 0.000 2.710 21 A HA 0.806 5.149 4.320 0.039 0.000 0.253 21 A C 2.309 179.225 177.584 -1.113 0.000 1.658 21 A CA 1.087 52.784 52.037 -0.566 0.000 0.851 21 A CB -0.511 18.115 19.000 -0.623 0.000 1.658 21 A HN 2.487 nan 8.150 nan 0.000 0.585 22 G N -1.218 106.440 108.800 -1.904 0.000 2.475 22 G HA2 -0.186 3.797 3.960 0.039 0.000 0.220 22 G HA3 -0.186 3.797 3.960 0.039 0.000 0.220 22 G C 1.148 175.757 174.900 -0.486 0.000 1.125 22 G CA 1.509 45.896 45.100 -1.188 0.000 0.755 22 G HN 0.775 nan 8.290 nan 0.000 0.565 23 E N -0.933 119.015 120.200 -0.421 0.000 2.132 23 E HA 0.015 4.388 4.350 0.039 0.000 0.193 23 E C 2.420 178.864 176.600 -0.261 0.000 0.951 23 E CA 0.440 56.701 56.400 -0.232 0.000 0.843 23 E CB -0.102 29.508 29.700 -0.151 0.000 0.807 23 E HN 0.334 nan 8.360 nan 0.000 0.467 24 Q N 1.462 121.054 119.800 -0.347 0.000 2.135 24 Q HA -0.204 4.159 4.340 0.039 0.000 0.204 24 Q C 1.750 177.672 176.000 -0.129 0.000 0.981 24 Q CA 1.721 57.352 55.803 -0.287 0.000 0.856 24 Q CB -0.141 28.467 28.738 -0.217 0.000 0.902 24 Q HN 0.083 nan 8.270 nan 0.000 0.425 25 N N -1.433 117.199 118.700 -0.113 0.000 2.166 25 N HA -0.127 4.636 4.740 0.039 0.000 0.186 25 N C 1.244 176.772 175.510 0.031 0.000 1.019 25 N CA 1.501 54.546 53.050 -0.008 0.000 0.856 25 N CB 0.035 38.542 38.487 0.033 0.000 0.993 25 N HN 0.228 nan 8.380 nan 0.000 0.426 26 M N -0.059 119.547 119.600 0.010 0.000 2.254 26 M HA 0.040 4.543 4.480 0.039 0.000 0.265 26 M C 1.825 178.214 176.300 0.149 0.000 1.066 26 M CA 0.755 56.111 55.300 0.093 0.000 1.123 26 M CB -0.721 31.951 32.600 0.121 0.000 1.388 26 M HN 0.250 nan 8.290 nan 0.000 0.425 27 I N -0.386 120.220 120.570 0.059 0.000 2.315 27 I HA -0.179 4.014 4.170 0.039 0.000 0.248 27 I C 2.411 178.583 176.117 0.090 0.000 1.117 27 I CA 1.304 62.636 61.300 0.055 0.000 1.404 27 I CB -0.721 37.239 38.000 -0.065 0.000 1.071 27 I HN 0.311 nan 8.210 nan 0.000 0.419 28 G N 0.016 108.860 108.800 0.073 0.000 2.453 28 G HA2 -0.169 3.814 3.960 0.039 0.000 0.215 28 G HA3 -0.169 3.814 3.960 0.039 0.000 0.215 28 G C 1.710 176.681 174.900 0.119 0.000 1.147 28 G CA 0.061 45.215 45.100 0.091 0.000 0.802 28 G HN 0.205 nan 8.290 nan 0.000 0.535 29 M N 0.756 120.435 119.600 0.132 0.000 2.175 29 M HA -0.047 4.456 4.480 0.039 0.000 0.264 29 M C 2.591 179.004 176.300 0.188 0.000 1.063 29 M CA 1.448 56.841 55.300 0.155 0.000 1.119 29 M CB -0.252 32.449 32.600 0.169 0.000 1.377 29 M HN 0.197 nan 8.290 nan 0.000 0.415 30 T N 1.730 116.420 114.554 0.227 0.000 2.580 30 T HA -0.133 4.240 4.350 0.039 0.000 0.265 30 T C -0.828 174.047 174.700 0.292 0.000 1.063 30 T CA 2.063 64.358 62.100 0.325 0.000 1.170 30 T CB -1.690 67.419 68.868 0.401 0.000 0.863 30 T HN 0.405 nan 8.240 nan 0.000 0.418 31 P HA -0.108 nan 4.420 nan 0.000 0.216 31 P C 1.437 178.785 177.300 0.080 0.000 1.153 31 P CA 1.558 64.739 63.100 0.136 0.000 0.858 31 P CB -0.379 31.380 31.700 0.099 0.000 0.789 32 T N 0.204 114.819 114.554 0.103 0.000 2.737 32 T HA -0.069 4.304 4.350 0.039 0.000 0.265 32 T C 2.075 176.849 174.700 0.123 0.000 1.038 32 T CA 1.237 63.397 62.100 0.100 0.000 1.144 32 T CB -1.041 67.891 68.868 0.107 0.000 0.866 32 T HN -0.109 nan 8.240 nan 0.000 0.434 33 V N 1.092 121.096 119.914 0.150 0.000 2.295 33 V HA -0.122 4.021 4.120 0.039 0.000 0.246 33 V C 2.378 178.557 176.094 0.142 0.000 1.049 33 V CA 1.363 63.760 62.300 0.160 0.000 1.024 33 V CB -0.510 31.435 31.823 0.203 0.000 0.648 33 V HN 0.338 nan 8.190 nan 0.000 0.447 34 I N 0.198 120.831 120.570 0.106 0.000 2.315 34 I HA -0.117 4.076 4.170 0.039 0.000 0.248 34 I C 2.367 178.506 176.117 0.037 0.000 1.117 34 I CA 1.472 62.785 61.300 0.021 0.000 1.404 34 I CB -0.597 37.373 38.000 -0.050 0.000 1.071 34 I HN 0.191 nan 8.210 nan 0.000 0.419 35 A N -0.463 122.333 122.820 -0.041 0.000 1.877 35 A HA -0.166 4.177 4.320 0.039 0.000 0.216 35 A C 2.393 179.992 177.584 0.025 0.000 1.186 35 A CA 2.169 54.119 52.037 -0.144 0.000 0.620 35 A CB -1.213 17.692 19.000 -0.158 0.000 0.822 35 A HN 0.258 nan 8.150 nan 0.000 0.443 36 V N -0.367 119.657 119.914 0.184 0.000 2.295 36 V HA -0.303 3.840 4.120 0.039 0.000 0.246 36 V C 2.473 178.735 176.094 0.280 0.000 1.049 36 V CA 2.589 65.114 62.300 0.375 0.000 1.024 36 V CB -1.091 30.937 31.823 0.342 0.000 0.648 36 V HN 0.852 nan 8.190 nan 0.000 0.447 37 H N -0.884 118.261 119.070 0.125 0.000 2.319 37 H HA -0.288 4.292 4.556 0.039 0.000 0.297 37 H C 2.128 177.508 175.328 0.087 0.000 1.097 37 H CA 2.666 58.768 56.048 0.091 0.000 1.285 37 H CB -0.355 29.431 29.762 0.040 0.000 1.368 37 H HN 0.498 nan 8.280 nan 0.000 0.495 38 Y N 0.285 120.565 120.300 -0.032 0.000 2.200 38 Y HA -0.106 4.467 4.550 0.038 0.000 0.290 38 Y C 2.248 178.030 175.900 -0.197 0.000 1.137 38 Y CA 1.527 59.565 58.100 -0.103 0.000 1.163 38 Y CB -0.262 38.142 38.460 -0.094 0.000 0.988 38 Y HN 0.217 nan 8.280 nan 0.000 0.518 39 L N -0.353 120.728 121.223 -0.237 0.000 2.141 39 L HA -0.194 4.169 4.340 0.039 0.000 0.209 39 L C 1.874 178.517 176.870 -0.378 0.000 1.094 39 L CA 1.312 55.816 54.840 -0.559 0.000 0.763 39 L CB -0.513 40.878 42.059 -1.114 0.000 0.908 39 L HN 0.172 nan 8.230 nan 0.000 0.437 40 D N -0.254 120.138 120.400 -0.014 0.000 2.084 40 D HA -0.181 4.482 4.640 0.039 0.000 0.196 40 D C 2.214 178.462 176.300 -0.086 0.000 0.985 40 D CA 0.899 54.975 54.000 0.126 0.000 0.826 40 D CB -0.013 40.859 40.800 0.121 0.000 0.978 40 D HN 0.095 nan 8.370 nan 0.000 0.456 41 E N -0.005 120.053 120.200 -0.236 0.000 2.110 41 E HA -0.104 4.269 4.350 0.039 0.000 0.193 41 E C 1.748 178.183 176.600 -0.276 0.000 0.988 41 E CA 1.295 57.537 56.400 -0.262 0.000 0.804 41 E CB -0.177 29.327 29.700 -0.326 0.000 0.745 41 E HN 0.414 nan 8.360 nan 0.000 0.458 42 T N -1.986 112.323 114.554 -0.408 0.000 3.107 42 T HA 0.115 4.488 4.350 0.039 0.000 0.249 42 T C 0.159 174.713 174.700 -0.243 0.000 1.096 42 T CA 0.137 62.013 62.100 -0.372 0.000 1.012 42 T CB -0.223 68.298 68.868 -0.578 0.000 0.977 42 T HN 0.122 nan 8.240 nan 0.000 0.527 43 E N 1.125 121.216 120.200 -0.182 0.000 2.222 43 E HA -0.217 4.156 4.350 0.039 0.000 0.189 43 E C 0.197 176.739 176.600 -0.095 0.000 1.415 43 E CA 0.252 56.608 56.400 -0.074 0.000 0.689 43 E CB -1.213 28.464 29.700 -0.038 0.000 1.107 43 E HN 0.720 nan 8.360 nan 0.000 0.350 44 Q N -1.272 118.398 119.800 -0.217 0.000 2.179 44 Q HA 0.051 4.414 4.340 0.039 0.000 0.213 44 Q C 0.938 176.886 176.000 -0.086 0.000 0.833 44 Q CA -0.222 55.462 55.803 -0.198 0.000 0.990 44 Q CB 0.282 28.820 28.738 -0.333 0.000 1.132 44 Q HN 0.527 nan 8.270 nan 0.000 0.493 45 W N 1.664 123.016 121.300 0.086 0.000 2.381 45 W HA -0.106 4.577 4.660 0.038 0.000 0.301 45 W C 1.832 178.411 176.519 0.099 0.000 1.205 45 W CA 0.738 58.171 57.345 0.147 0.000 1.285 45 W CB 0.274 29.776 29.460 0.069 0.000 1.133 45 W HN 0.235 nan 8.180 nan 0.000 0.521 46 E N 0.635 121.002 120.200 0.278 0.000 2.023 46 E HA -0.197 4.176 4.350 0.039 0.000 0.196 46 E C 1.063 177.745 176.600 0.137 0.000 1.003 46 E CA 1.147 57.642 56.400 0.158 0.000 0.809 46 E CB -0.417 29.342 29.700 0.099 0.000 0.755 46 E HN 0.181 nan 8.360 nan 0.000 0.449 47 K N -0.082 120.391 120.400 0.122 0.000 3.322 47 K HA 0.034 4.377 4.320 0.039 0.000 0.291 47 K C -0.178 176.544 176.600 0.204 0.000 1.131 47 K CA 0.017 56.369 56.287 0.108 0.000 1.185 47 K CB 0.176 32.709 32.500 0.055 0.000 1.338 47 K HN 0.139 nan 8.250 nan 0.000 0.380 48 F N -0.951 119.016 119.950 0.028 0.000 2.673 48 F HA 0.147 4.697 4.527 0.038 0.000 0.416 48 F C -0.232 175.628 175.800 0.100 0.000 0.857 48 F CA 0.474 58.488 58.000 0.023 0.000 0.916 48 F CB 1.075 40.035 39.000 -0.067 0.000 1.185 48 F HN 0.046 nan 8.300 nan 0.000 0.579 49 G N 2.563 111.341 108.800 -0.036 0.000 2.237 49 G HA2 -0.024 3.959 3.960 0.039 0.000 0.234 49 G HA3 -0.024 3.959 3.960 0.039 0.000 0.234 49 G C 0.406 175.327 174.900 0.036 0.000 1.842 49 G CA -0.098 44.921 45.100 -0.135 0.000 1.208 49 G HN 0.413 nan 8.290 nan 0.000 0.644 50 L N -0.021 121.246 121.223 0.073 0.000 2.263 50 L HA -0.159 4.204 4.340 0.039 0.000 0.216 50 L C 2.652 179.424 176.870 -0.164 0.000 1.111 50 L CA 2.383 57.216 54.840 -0.011 0.000 0.773 50 L CB 0.143 42.195 42.059 -0.012 0.000 0.906 50 L HN 0.688 nan 8.230 nan 0.000 0.439 51 E N -0.735 119.391 120.200 -0.122 0.000 2.299 51 E HA -0.153 4.220 4.350 0.039 0.000 0.193 51 E C 1.772 178.277 176.600 -0.158 0.000 0.998 51 E CA 0.628 56.945 56.400 -0.138 0.000 0.851 51 E CB -0.257 29.386 29.700 -0.096 0.000 0.795 51 E HN 0.332 nan 8.360 nan 0.000 0.492 52 K N 0.695 121.008 120.400 -0.145 0.000 2.211 52 K HA -0.033 4.310 4.320 0.039 0.000 0.203 52 K C 2.163 178.669 176.600 -0.156 0.000 1.050 52 K CA 0.909 57.141 56.287 -0.091 0.000 0.945 52 K CB -0.070 32.398 32.500 -0.054 0.000 0.732 52 K HN 0.056 nan 8.250 nan 0.000 0.451 53 R N 1.287 121.470 120.500 -0.528 0.000 2.073 53 R HA -0.204 4.159 4.340 0.039 0.000 0.234 53 R C 2.351 178.405 176.300 -0.411 0.000 1.134 53 R CA 1.618 57.173 56.100 -0.908 0.000 0.952 53 R CB -0.057 29.287 30.300 -1.592 0.000 0.850 53 R HN 0.004 nan 8.270 nan 0.000 0.433 54 Q N -0.016 119.596 119.800 -0.313 0.000 2.135 54 Q HA -0.080 4.283 4.340 0.039 0.000 0.204 54 Q C 1.805 177.733 176.000 -0.120 0.000 0.981 54 Q CA 2.140 57.829 55.803 -0.190 0.000 0.856 54 Q CB -0.733 27.914 28.738 -0.152 0.000 0.902 54 Q HN 0.507 nan 8.270 nan 0.000 0.425 55 G N -0.254 108.485 108.800 -0.102 0.000 2.421 55 G HA2 -0.198 3.785 3.960 0.039 0.000 0.216 55 G HA3 -0.198 3.785 3.960 0.039 0.000 0.216 55 G C 1.477 176.368 174.900 -0.015 0.000 1.171 55 G CA 1.048 46.121 45.100 -0.045 0.000 0.775 55 G HN 0.526 nan 8.290 nan 0.000 0.543 56 A N 0.334 123.151 122.820 -0.005 0.000 1.902 56 A HA 0.050 4.393 4.320 0.039 0.000 0.217 56 A C 2.357 179.954 177.584 0.022 0.000 1.181 56 A CA 1.484 53.551 52.037 0.050 0.000 0.623 56 A CB -0.454 18.626 19.000 0.132 0.000 0.818 56 A HN 0.301 nan 8.150 nan 0.000 0.443 57 L N -0.390 120.814 121.223 -0.031 0.000 2.079 57 L HA -0.152 4.211 4.340 0.039 0.000 0.210 57 L C 2.361 179.218 176.870 -0.022 0.000 1.081 57 L CA 2.246 57.063 54.840 -0.038 0.000 0.752 57 L CB -0.758 41.250 42.059 -0.084 0.000 0.896 57 L HN 0.459 nan 8.230 nan 0.000 0.433 58 E N -0.717 119.471 120.200 -0.021 0.000 2.110 58 E HA -0.167 4.206 4.350 0.039 0.000 0.193 58 E C 2.233 178.844 176.600 0.018 0.000 0.988 58 E CA 1.068 57.464 56.400 -0.007 0.000 0.804 58 E CB -0.184 29.510 29.700 -0.010 0.000 0.745 58 E HN 0.423 nan 8.360 nan 0.000 0.458 59 L N -0.045 121.196 121.223 0.029 0.000 2.156 59 L HA -0.117 4.246 4.340 0.039 0.000 0.208 59 L C 1.958 178.866 176.870 0.064 0.000 1.095 59 L CA 0.287 55.158 54.840 0.051 0.000 0.770 59 L CB -0.309 41.785 42.059 0.060 0.000 0.914 59 L HN 0.214 nan 8.230 nan 0.000 0.439 60 I N 0.288 120.891 120.570 0.054 0.000 2.252 60 I HA -0.244 3.949 4.170 0.039 0.000 0.245 60 I C 2.404 178.556 176.117 0.058 0.000 1.102 60 I CA 1.530 62.866 61.300 0.060 0.000 1.385 60 I CB -0.984 37.036 38.000 0.033 0.000 1.064 60 I HN 0.237 nan 8.210 nan 0.000 0.414 61 K N 0.815 121.234 120.400 0.032 0.000 2.063 61 K HA -0.216 4.127 4.320 0.039 0.000 0.208 61 K C 2.152 178.816 176.600 0.106 0.000 1.048 61 K CA 1.397 57.714 56.287 0.049 0.000 0.928 61 K CB -0.172 32.338 32.500 0.016 0.000 0.713 61 K HN 0.200 nan 8.250 nan 0.000 0.442 62 K N 0.429 120.876 120.400 0.079 0.000 2.057 62 K HA -0.139 4.204 4.320 0.039 0.000 0.207 62 K C 2.166 178.828 176.600 0.104 0.000 1.049 62 K CA 1.632 57.967 56.287 0.081 0.000 0.931 62 K CB -0.236 32.303 32.500 0.066 0.000 0.714 62 K HN 0.260 nan 8.250 nan 0.000 0.440 63 G N -0.065 108.807 108.800 0.120 0.000 2.402 63 G HA2 -0.292 3.691 3.960 0.039 0.000 0.216 63 G HA3 -0.292 3.691 3.960 0.039 0.000 0.216 63 G C 1.366 176.373 174.900 0.177 0.000 1.162 63 G CA 0.823 46.011 45.100 0.146 0.000 0.777 63 G HN 0.428 nan 8.290 nan 0.000 0.539 64 Y N 2.036 122.347 120.300 0.018 0.000 2.114 64 Y HA -0.162 4.409 4.550 0.035 0.000 0.284 64 Y C 3.072 178.988 175.900 0.027 0.000 1.143 64 Y CA 2.346 60.407 58.100 -0.064 0.000 1.135 64 Y CB -0.601 37.706 38.460 -0.255 0.000 0.980 64 Y HN 0.185 nan 8.280 nan 0.000 0.499 65 T N 0.639 115.182 114.554 -0.018 0.000 2.684 65 T HA -0.249 4.124 4.350 0.039 0.000 0.267 65 T C 1.751 176.414 174.700 -0.062 0.000 1.036 65 T CA 1.924 63.969 62.100 -0.091 0.000 1.148 65 T CB -0.325 68.560 68.868 0.028 0.000 0.863 65 T HN 0.470 nan 8.240 nan 0.000 0.436 66 Q N 0.274 120.093 119.800 0.032 0.000 2.170 66 Q HA -0.164 4.199 4.340 0.039 0.000 0.203 66 Q C 2.481 178.587 176.000 0.178 0.000 0.976 66 Q CA 1.207 57.066 55.803 0.092 0.000 0.858 66 Q CB -0.167 28.658 28.738 0.144 0.000 0.907 66 Q HN 0.355 nan 8.270 nan 0.000 0.433 67 Q N 0.790 120.698 119.800 0.179 0.000 2.167 67 Q HA -0.071 4.292 4.340 0.039 0.000 0.202 67 Q C 1.742 177.936 176.000 0.325 0.000 0.970 67 Q CA 1.113 57.100 55.803 0.307 0.000 0.855 67 Q CB -0.097 28.795 28.738 0.256 0.000 0.911 67 Q HN 0.392 nan 8.270 nan 0.000 0.438 68 L N -0.359 120.908 121.223 0.073 0.000 2.265 68 L HA -0.125 4.238 4.340 0.039 0.000 0.215 68 L C 2.088 178.934 176.870 -0.041 0.000 1.117 68 L CA 0.867 55.725 54.840 0.029 0.000 0.782 68 L CB -0.717 41.250 42.059 -0.155 0.000 0.914 68 L HN 0.241 nan 8.230 nan 0.000 0.441 69 A N -0.638 122.087 122.820 -0.158 0.000 2.172 69 A HA -0.100 4.244 4.320 0.039 0.000 0.216 69 A C 1.487 178.702 177.584 -0.615 0.000 1.154 69 A CA 1.079 52.861 52.037 -0.424 0.000 0.701 69 A CB -0.456 18.182 19.000 -0.603 0.000 0.789 69 A HN 0.402 nan 8.150 nan 0.000 0.465 70 F N -0.828 119.158 119.950 0.060 0.000 2.661 70 F HA 0.297 4.846 4.527 0.036 0.000 0.306 70 F C 0.928 176.653 175.800 -0.126 0.000 1.094 70 F CA -0.458 57.568 58.000 0.042 0.000 1.254 70 F CB 0.206 39.278 39.000 0.120 0.000 1.040 70 F HN 0.016 nan 8.300 nan 0.000 0.562 71 R N 2.153 122.549 120.500 -0.174 0.000 2.316 71 R HA 0.174 4.537 4.340 0.039 0.000 0.314 71 R C -0.027 176.009 176.300 -0.440 0.000 1.069 71 R CA -0.009 55.663 56.100 -0.713 0.000 0.959 71 R CB 0.446 30.479 30.300 -0.445 0.000 0.987 71 R HN 0.304 nan 8.270 nan 0.000 0.446 72 Q N 4.570 124.070 119.800 -0.501 0.000 2.256 72 Q HA 0.148 4.511 4.340 0.039 0.000 0.232 72 Q C -1.679 174.160 176.000 -0.268 0.000 0.965 72 Q CA -1.904 53.716 55.803 -0.304 0.000 0.908 72 Q CB 0.949 29.513 28.738 -0.289 0.000 1.209 72 Q HN 0.480 nan 8.270 nan 0.000 0.489 73 P HA -0.224 nan 4.420 nan 0.000 0.218 73 P C 0.998 178.230 177.300 -0.114 0.000 1.146 73 P CA 1.611 64.643 63.100 -0.114 0.000 0.820 73 P CB 0.153 31.813 31.700 -0.067 0.000 0.778 74 S N -3.231 112.372 115.700 -0.162 0.000 2.522 74 S HA 0.056 4.549 4.470 0.039 0.000 0.227 74 S C 1.137 175.611 174.600 -0.210 0.000 0.986 74 S CA 0.709 58.829 58.200 -0.133 0.000 0.929 74 S CB -0.665 62.434 63.200 -0.168 0.000 0.769 74 S HN 0.030 nan 8.310 nan 0.000 0.529 75 S N -0.628 114.881 115.700 -0.320 0.000 2.541 75 S HA -0.089 4.404 4.470 0.039 0.000 0.262 75 S C 0.405 174.680 174.600 -0.542 0.000 1.321 75 S CA 0.419 58.429 58.200 -0.317 0.000 1.243 75 S CB -2.059 61.095 63.200 -0.076 0.000 1.531 75 S HN 1.235 nan 8.310 nan 0.000 0.656 76 A N 0.137 122.444 122.820 -0.854 0.000 2.257 76 A HA 0.811 5.154 4.320 0.039 0.000 0.289 76 A C -0.289 176.787 177.584 -0.846 0.000 1.095 76 A CA 0.027 51.447 52.037 -1.028 0.000 0.836 76 A CB 0.339 18.149 19.000 -1.983 0.000 1.111 76 A HN 0.301 nan 8.150 nan 0.000 0.497 77 F N -1.229 118.512 119.950 -0.349 0.000 2.577 77 F HA 0.734 5.284 4.527 0.038 0.000 0.318 77 F C 0.495 176.228 175.800 -0.112 0.000 1.065 77 F CA 0.228 58.130 58.000 -0.162 0.000 0.929 77 F CB 2.427 41.357 39.000 -0.118 0.000 1.237 77 F HN 0.836 nan 8.300 nan 0.000 0.468 78 A N 0.360 123.251 122.820 0.119 0.000 2.599 78 A HA 0.707 5.050 4.320 0.039 0.000 0.290 78 A C 0.200 177.733 177.584 -0.084 0.000 1.101 78 A CA -0.175 51.889 52.037 0.044 0.000 0.674 78 A CB 0.587 19.619 19.000 0.053 0.000 1.277 78 A HN 1.031 nan 8.150 nan 0.000 0.419 79 A N -0.287 122.392 122.820 -0.235 0.000 1.948 79 A HA 0.302 4.645 4.320 0.039 0.000 0.220 79 A C 0.318 177.265 177.584 -1.062 0.000 1.177 79 A CA 1.742 53.348 52.037 -0.719 0.000 0.636 79 A CB -0.543 18.003 19.000 -0.757 0.000 0.815 79 A HN 0.908 nan 8.150 nan 0.000 0.449 80 F N -2.746 117.258 119.950 0.090 0.000 2.576 80 F HA 0.407 4.957 4.527 0.038 0.000 0.313 80 F C 1.101 177.031 175.800 0.217 0.000 1.078 80 F CA -0.605 57.537 58.000 0.237 0.000 0.921 80 F CB 1.661 40.750 39.000 0.149 0.000 1.232 80 F HN -0.081 nan 8.300 nan 0.000 0.459 81 V N -0.697 119.453 119.914 0.393 0.000 2.688 81 V HA -0.156 3.987 4.120 0.039 0.000 0.256 81 V C 1.349 177.514 176.094 0.118 0.000 1.084 81 V CA 1.556 63.962 62.300 0.177 0.000 1.103 81 V CB -0.599 31.267 31.823 0.072 0.000 0.688 81 V HN 0.704 nan 8.190 nan 0.000 0.480 82 K N 0.556 121.050 120.400 0.157 0.000 2.374 82 K HA 0.266 4.609 4.320 0.039 0.000 0.196 82 K C 0.892 177.561 176.600 0.115 0.000 1.023 82 K CA -0.099 56.249 56.287 0.101 0.000 1.103 82 K CB 0.215 32.760 32.500 0.074 0.000 0.848 82 K HN 0.594 nan 8.250 nan 0.000 0.528 83 R N 0.913 121.514 120.500 0.169 0.000 2.410 83 R HA 0.330 4.694 4.340 0.039 0.000 0.288 83 R C -0.539 175.827 176.300 0.111 0.000 1.051 83 R CA -0.183 56.014 56.100 0.163 0.000 1.021 83 R CB 0.832 31.280 30.300 0.248 0.000 1.032 83 R HN -0.023 nan 8.270 nan 0.000 0.481 84 A N 6.273 129.155 122.820 0.103 0.000 2.567 84 A HA 0.157 4.500 4.320 0.039 0.000 0.240 84 A C -1.967 175.681 177.584 0.106 0.000 1.053 84 A CA -0.938 51.161 52.037 0.103 0.000 0.755 84 A CB -0.335 18.731 19.000 0.109 0.000 0.978 84 A HN 0.611 nan 8.150 nan 0.000 0.507 85 P HA 0.040 nan 4.420 nan 0.000 0.266 85 P C -0.154 177.261 177.300 0.191 0.000 1.195 85 P CA 0.166 63.288 63.100 0.038 0.000 0.768 85 P CB 0.854 32.440 31.700 -0.190 0.000 0.838 86 S N 1.804 117.607 115.700 0.172 0.000 2.457 86 S HA 0.224 4.717 4.470 0.039 0.000 0.289 86 S C 1.361 176.184 174.600 0.371 0.000 1.163 86 S CA -0.363 57.992 58.200 0.258 0.000 1.078 86 S CB 0.083 63.418 63.200 0.226 0.000 0.987 86 S HN 0.401 nan 8.310 nan 0.000 0.482 87 T N 4.533 119.333 114.554 0.411 0.000 2.701 87 T HA -0.098 4.276 4.350 0.039 0.000 0.263 87 T C 1.218 176.114 174.700 0.327 0.000 1.040 87 T CA 1.488 63.836 62.100 0.413 0.000 1.147 87 T CB -0.490 68.549 68.868 0.285 0.000 0.865 87 T HN 0.873 nan 8.240 nan 0.000 0.426 88 W N 1.484 122.871 121.300 0.145 0.000 2.333 88 W HA -0.106 4.580 4.660 0.042 0.000 0.316 88 W C 1.996 178.614 176.519 0.165 0.000 1.215 88 W CA 0.792 58.195 57.345 0.097 0.000 1.278 88 W CB -0.628 28.771 29.460 -0.101 0.000 1.154 88 W HN 0.140 nan 8.180 nan 0.000 0.486 89 L N 0.501 121.953 121.223 0.381 0.000 2.046 89 L HA -0.169 4.194 4.340 0.039 0.000 0.208 89 L C 2.342 179.204 176.870 -0.013 0.000 1.077 89 L CA 2.708 57.661 54.840 0.189 0.000 0.747 89 L CB -1.270 40.946 42.059 0.261 0.000 0.896 89 L HN -0.066 nan 8.230 nan 0.000 0.432 90 T N -0.296 114.318 114.554 0.100 0.000 2.746 90 T HA -0.143 4.230 4.350 0.039 0.000 0.267 90 T C 1.892 176.561 174.700 -0.052 0.000 1.039 90 T CA 1.267 63.429 62.100 0.103 0.000 1.142 90 T CB -0.480 68.540 68.868 0.253 0.000 0.866 90 T HN 0.519 nan 8.240 nan 0.000 0.444 91 A N 0.360 123.147 122.820 -0.055 0.000 1.930 91 A HA -0.074 4.269 4.320 0.039 0.000 0.217 91 A C 2.099 179.479 177.584 -0.339 0.000 1.175 91 A CA 1.303 53.230 52.037 -0.183 0.000 0.627 91 A CB -0.900 18.031 19.000 -0.116 0.000 0.815 91 A HN 0.553 nan 8.150 nan 0.000 0.443 92 Y N 0.511 120.489 120.300 -0.536 0.000 2.242 92 Y HA -0.115 4.458 4.550 0.038 0.000 0.291 92 Y C 2.343 177.891 175.900 -0.587 0.000 1.137 92 Y CA 1.471 59.187 58.100 -0.641 0.000 1.181 92 Y CB -0.306 37.557 38.460 -0.995 0.000 0.989 92 Y HN 0.065 nan 8.280 nan 0.000 0.527 93 V N -1.085 118.437 119.914 -0.653 0.000 2.407 93 V HA -0.297 3.847 4.120 0.039 0.000 0.248 93 V C 2.338 177.866 176.094 -0.943 0.000 1.055 93 V CA 1.711 63.400 62.300 -1.019 0.000 1.049 93 V CB -0.853 30.204 31.823 -1.277 0.000 0.662 93 V HN 0.295 nan 8.190 nan 0.000 0.455 94 V N -0.235 119.339 119.914 -0.567 0.000 2.358 94 V HA -0.267 3.876 4.120 0.039 0.000 0.246 94 V C 2.420 178.326 176.094 -0.312 0.000 1.047 94 V CA 2.245 64.345 62.300 -0.332 0.000 1.035 94 V CB -0.615 31.082 31.823 -0.211 0.000 0.658 94 V HN 0.546 nan 8.190 nan 0.000 0.452 95 K N 0.017 120.146 120.400 -0.452 0.000 2.009 95 K HA -0.180 4.163 4.320 0.039 0.000 0.210 95 K C 2.085 178.472 176.600 -0.353 0.000 1.049 95 K CA 1.982 58.011 56.287 -0.429 0.000 0.929 95 K CB -0.244 31.882 32.500 -0.624 0.000 0.714 95 K HN 0.325 nan 8.250 nan 0.000 0.440 96 V N 1.007 120.555 119.914 -0.610 0.000 2.307 96 V HA -0.217 3.926 4.120 0.039 0.000 0.245 96 V C 2.259 178.423 176.094 0.116 0.000 1.045 96 V CA 1.550 63.675 62.300 -0.293 0.000 1.024 96 V CB -0.595 30.938 31.823 -0.483 0.000 0.651 96 V HN 0.245 nan 8.190 nan 0.000 0.449 97 F N 0.860 120.711 119.950 -0.165 0.000 2.216 97 F HA -0.104 4.444 4.527 0.035 0.000 0.300 97 F C 2.676 178.444 175.800 -0.052 0.000 1.085 97 F CA 1.163 59.120 58.000 -0.072 0.000 1.326 97 F CB -1.351 37.627 39.000 -0.038 0.000 1.027 97 F HN 0.107 nan 8.300 nan 0.000 0.497 98 S N 0.075 115.852 115.700 0.128 0.000 2.382 98 S HA -0.144 4.349 4.470 0.039 0.000 0.228 98 S C 2.066 176.705 174.600 0.066 0.000 1.027 98 S CA 0.750 58.991 58.200 0.068 0.000 0.991 98 S CB -0.467 62.745 63.200 0.020 0.000 0.823 98 S HN 0.219 nan 8.310 nan 0.000 0.469 99 L N 1.221 122.494 121.223 0.082 0.000 2.240 99 L HA 0.227 4.590 4.340 0.039 0.000 0.211 99 L C 2.108 179.017 176.870 0.066 0.000 1.106 99 L CA 1.072 55.937 54.840 0.041 0.000 0.793 99 L CB -0.671 41.374 42.059 -0.023 0.000 0.927 99 L HN 0.266 nan 8.230 nan 0.000 0.446 100 A N -1.248 121.619 122.820 0.080 0.000 2.238 100 A HA 0.039 4.382 4.320 0.039 0.000 0.208 100 A C 2.052 179.618 177.584 -0.031 0.000 1.177 100 A CA 0.855 52.914 52.037 0.036 0.000 0.804 100 A CB -0.886 18.125 19.000 0.019 0.000 0.823 100 A HN 0.345 nan 8.150 nan 0.000 0.482 101 V N -2.192 117.715 119.914 -0.010 0.000 2.759 101 V HA -0.184 3.959 4.120 0.039 0.000 0.256 101 V C 1.282 177.359 176.094 -0.028 0.000 1.080 101 V CA 2.288 64.564 62.300 -0.040 0.000 1.101 101 V CB -1.119 30.699 31.823 -0.008 0.000 0.698 101 V HN 0.482 nan 8.190 nan 0.000 0.477 102 N N 0.158 118.865 118.700 0.012 0.000 2.412 102 N HA 0.296 5.059 4.740 0.039 0.000 0.184 102 N C 1.315 176.828 175.510 0.004 0.000 1.101 102 N CA 0.718 53.780 53.050 0.020 0.000 0.881 102 N CB 0.173 38.700 38.487 0.067 0.000 0.969 102 N HN 0.501 nan 8.380 nan 0.000 0.459 103 L N -0.370 120.845 121.223 -0.014 0.000 2.547 103 L HA 0.376 4.739 4.340 0.039 0.000 0.218 103 L C 0.369 177.192 176.870 -0.077 0.000 1.048 103 L CA 0.147 54.970 54.840 -0.029 0.000 0.859 103 L CB 0.095 42.157 42.059 0.006 0.000 1.128 103 L HN 0.122 nan 8.230 nan 0.000 0.483 104 I N -2.588 117.907 120.570 -0.125 0.000 3.279 104 I HA 0.643 4.837 4.170 0.039 0.000 0.315 104 I C -0.647 175.329 176.117 -0.236 0.000 1.187 104 I CA -1.118 60.077 61.300 -0.176 0.000 0.953 104 I CB 1.486 39.359 38.000 -0.213 0.000 1.279 104 I HN -0.133 nan 8.210 nan 0.000 0.465 105 A N 3.436 126.109 122.820 -0.245 0.000 2.454 105 A HA 0.630 4.973 4.320 0.039 0.000 0.260 105 A C -0.270 177.034 177.584 -0.467 0.000 1.106 105 A CA -0.032 51.855 52.037 -0.250 0.000 0.780 105 A CB -0.299 18.604 19.000 -0.162 0.000 1.044 105 A HN 0.590 nan 8.150 nan 0.000 0.498 106 I N 2.356 122.695 120.570 -0.386 0.000 2.478 106 I HA 0.157 4.350 4.170 0.039 0.000 0.287 106 I C -0.608 175.430 176.117 -0.133 0.000 1.042 106 I CA -0.740 60.267 61.300 -0.487 0.000 1.067 106 I CB 1.955 39.699 38.000 -0.426 0.000 1.233 106 I HN 0.638 nan 8.210 nan 0.000 0.431 107 D N 4.315 124.740 120.400 0.040 0.000 2.382 107 D HA 0.047 4.711 4.640 0.039 0.000 0.259 107 D C 0.994 177.363 176.300 0.114 0.000 1.224 107 D CA 0.509 54.572 54.000 0.105 0.000 0.894 107 D CB 1.247 42.152 40.800 0.175 0.000 1.127 107 D HN 0.458 nan 8.370 nan 0.000 0.487 108 S N 3.256 118.998 115.700 0.070 0.000 2.400 108 S HA -0.210 4.283 4.470 0.039 0.000 0.232 108 S C 1.707 176.364 174.600 0.094 0.000 1.025 108 S CA 1.070 59.314 58.200 0.074 0.000 0.993 108 S CB 0.042 63.269 63.200 0.046 0.000 0.808 108 S HN 0.618 nan 8.310 nan 0.000 0.478 109 Q N 0.020 119.875 119.800 0.092 0.000 2.297 109 Q HA 0.033 4.396 4.340 0.039 0.000 0.204 109 Q C 2.053 178.125 176.000 0.120 0.000 0.962 109 Q CA 0.646 56.504 55.803 0.091 0.000 0.879 109 Q CB -0.050 28.729 28.738 0.069 0.000 0.947 109 Q HN 0.355 nan 8.270 nan 0.000 0.462 110 V N 0.390 120.405 119.914 0.168 0.000 2.346 110 V HA -0.209 3.934 4.120 0.039 0.000 0.244 110 V C 1.968 178.221 176.094 0.266 0.000 1.037 110 V CA 1.159 63.598 62.300 0.232 0.000 1.029 110 V CB -0.291 31.732 31.823 0.333 0.000 0.663 110 V HN 0.311 nan 8.190 nan 0.000 0.454 111 L N 0.107 121.484 121.223 0.257 0.000 2.005 111 L HA -0.148 4.215 4.340 0.039 0.000 0.207 111 L C 2.342 179.297 176.870 0.143 0.000 1.072 111 L CA 2.292 57.261 54.840 0.215 0.000 0.744 111 L CB -0.813 41.360 42.059 0.191 0.000 0.895 111 L HN 0.391 nan 8.230 nan 0.000 0.433 112 c N -0.225 118.446 118.600 0.119 0.000 2.448 112 c HA 0.112 4.705 4.570 0.039 0.000 0.280 112 c C 2.694 176.849 174.090 0.109 0.000 1.398 112 c CA 0.170 56.556 56.329 0.095 0.000 1.774 112 c CB -1.922 40.633 42.510 0.074 0.000 1.888 112 c HN 0.730 nan 8.230 nan 0.000 0.519 113 G N 0.891 109.762 108.800 0.120 0.000 2.402 113 G HA2 0.018 4.001 3.960 0.039 0.000 0.216 113 G HA3 0.018 4.001 3.960 0.039 0.000 0.216 113 G C 1.876 176.873 174.900 0.162 0.000 1.162 113 G CA 0.934 46.105 45.100 0.119 0.000 0.777 113 G HN 0.575 nan 8.290 nan 0.000 0.539 114 A N 0.179 123.105 122.820 0.176 0.000 1.902 114 A HA 0.082 4.425 4.320 0.039 0.000 0.217 114 A C 2.602 180.333 177.584 0.246 0.000 1.181 114 A CA 1.787 53.959 52.037 0.225 0.000 0.623 114 A CB -0.625 18.517 19.000 0.236 0.000 0.818 114 A HN 0.242 nan 8.150 nan 0.000 0.443 115 V N 0.037 120.045 119.914 0.156 0.000 2.295 115 V HA -0.279 3.864 4.120 0.039 0.000 0.246 115 V C 2.540 178.718 176.094 0.140 0.000 1.049 115 V CA 2.490 64.856 62.300 0.111 0.000 1.024 115 V CB -0.658 31.204 31.823 0.065 0.000 0.648 115 V HN 0.666 nan 8.190 nan 0.000 0.447 116 K N -0.986 119.502 120.400 0.146 0.000 2.063 116 K HA -0.277 4.066 4.320 0.039 0.000 0.208 116 K C 1.921 178.622 176.600 0.169 0.000 1.048 116 K CA 2.218 58.585 56.287 0.134 0.000 0.928 116 K CB -0.415 32.158 32.500 0.122 0.000 0.713 116 K HN 0.576 nan 8.250 nan 0.000 0.442 117 W N 0.965 122.294 121.300 0.049 0.000 2.358 117 W HA -0.157 4.511 4.660 0.013 0.000 0.303 117 W C 1.317 177.884 176.519 0.080 0.000 1.208 117 W CA 1.419 58.795 57.345 0.052 0.000 1.274 117 W CB -0.232 29.252 29.460 0.040 0.000 1.138 117 W HN 0.040 nan 8.180 nan 0.000 0.515 118 L N 0.106 121.419 121.223 0.149 0.000 2.042 118 L HA -0.259 4.104 4.340 0.039 0.000 0.210 118 L C 2.455 179.368 176.870 0.073 0.000 1.076 118 L CA 1.613 56.449 54.840 -0.006 0.000 0.749 118 L CB -0.797 41.313 42.059 0.085 0.000 0.893 118 L HN 0.035 nan 8.230 nan 0.000 0.432 119 I N -0.936 119.702 120.570 0.114 0.000 2.133 119 I HA -0.293 3.900 4.170 0.039 0.000 0.238 119 I C 2.315 178.406 176.117 -0.044 0.000 1.074 119 I CA 1.111 62.474 61.300 0.104 0.000 1.342 119 I CB -0.194 37.857 38.000 0.085 0.000 1.053 119 I HN 0.146 nan 8.210 nan 0.000 0.404 120 L N 0.195 121.376 121.223 -0.070 0.000 2.046 120 L HA -0.183 4.180 4.340 0.039 0.000 0.208 120 L C 2.424 179.181 176.870 -0.189 0.000 1.077 120 L CA 1.792 56.571 54.840 -0.102 0.000 0.747 120 L CB -0.690 41.339 42.059 -0.050 0.000 0.896 120 L HN 0.233 nan 8.230 nan 0.000 0.432 121 E N -0.956 119.024 120.200 -0.366 0.000 2.251 121 E HA 0.037 4.410 4.350 0.039 0.000 0.194 121 E C 1.555 177.904 176.600 -0.418 0.000 0.964 121 E CA 0.431 56.552 56.400 -0.464 0.000 0.868 121 E CB 0.168 29.360 29.700 -0.846 0.000 0.828 121 E HN 0.296 nan 8.360 nan 0.000 0.481 122 K N 0.701 120.851 120.400 -0.417 0.000 2.358 122 K HA 0.155 4.498 4.320 0.039 0.000 0.200 122 K C 0.493 177.017 176.600 -0.127 0.000 1.030 122 K CA -0.031 56.124 56.287 -0.220 0.000 1.097 122 K CB 0.991 33.373 32.500 -0.196 0.000 0.862 122 K HN 0.093 nan 8.250 nan 0.000 0.534 123 Q N 1.690 121.333 119.800 -0.261 0.000 2.290 123 Q HA 0.164 4.527 4.340 0.039 0.000 0.259 123 Q C -0.603 175.162 176.000 -0.392 0.000 0.941 123 Q CA -0.462 54.987 55.803 -0.590 0.000 0.912 123 Q CB 1.018 29.262 28.738 -0.823 0.000 1.244 123 Q HN -0.143 nan 8.270 nan 0.000 0.441 124 K N 3.951 124.114 120.400 -0.394 0.000 2.138 124 K HA 0.151 4.494 4.320 0.039 0.000 0.251 124 K C -1.947 174.505 176.600 -0.247 0.000 1.015 124 K CA -1.641 54.483 56.287 -0.272 0.000 0.917 124 K CB 0.567 32.911 32.500 -0.260 0.000 1.021 124 K HN 0.484 nan 8.250 nan 0.000 0.485 125 P HA -0.158 nan 4.420 nan 0.000 0.222 125 P C 0.449 177.677 177.300 -0.119 0.000 1.147 125 P CA 1.214 64.237 63.100 -0.128 0.000 0.790 125 P CB 0.120 31.767 31.700 -0.089 0.000 0.780 126 D N -1.888 118.431 120.400 -0.135 0.000 2.349 126 D HA 0.040 4.703 4.640 0.039 0.000 0.224 126 D C 1.482 177.708 176.300 -0.123 0.000 1.029 126 D CA 0.796 54.743 54.000 -0.088 0.000 0.879 126 D CB -0.684 40.081 40.800 -0.059 0.000 0.906 126 D HN 0.227 nan 8.370 nan 0.000 0.528 127 G N -0.337 108.321 108.800 -0.237 0.000 2.254 127 G HA2 -0.272 3.711 3.960 0.039 0.000 0.225 127 G HA3 -0.272 3.711 3.960 0.039 0.000 0.225 127 G C 0.295 174.898 174.900 -0.495 0.000 1.003 127 G CA 0.073 45.003 45.100 -0.283 0.000 0.622 127 G HN 0.373 nan 8.290 nan 0.000 0.507 128 V N 1.346 120.871 119.914 -0.649 0.000 2.872 128 V HA 0.465 4.608 4.120 0.039 0.000 0.307 128 V C 0.494 176.256 176.094 -0.552 0.000 1.072 128 V CA 0.420 62.291 62.300 -0.714 0.000 1.148 128 V CB 0.731 32.044 31.823 -0.850 0.000 0.954 128 V HN 0.215 nan 8.190 nan 0.000 0.490 129 F N 2.214 122.058 119.950 -0.176 0.000 2.458 129 F HA 0.524 5.069 4.527 0.029 0.000 0.336 129 F C 0.423 176.184 175.800 -0.064 0.000 1.114 129 F CA -0.332 57.613 58.000 -0.093 0.000 0.987 129 F CB 1.593 40.580 39.000 -0.022 0.000 1.130 129 F HN 0.441 nan 8.300 nan 0.000 0.458 130 Q N 1.361 121.230 119.800 0.115 0.000 2.345 130 Q HA 0.405 4.768 4.340 0.039 0.000 0.268 130 Q C -1.177 174.888 176.000 0.109 0.000 1.054 130 Q CA -1.190 54.656 55.803 0.072 0.000 0.835 130 Q CB 2.667 31.404 28.738 -0.001 0.000 1.339 130 Q HN 0.435 nan 8.270 nan 0.000 0.447 131 E N 1.432 121.696 120.200 0.105 0.000 2.092 131 E HA 0.116 4.489 4.350 0.039 0.000 0.271 131 E C -0.756 175.901 176.600 0.095 0.000 0.919 131 E CA -0.098 56.378 56.400 0.128 0.000 0.760 131 E CB 0.639 30.415 29.700 0.126 0.000 1.106 131 E HN 0.438 nan 8.360 nan 0.000 0.408 132 D N 3.316 123.783 120.400 0.112 0.000 2.360 132 D HA 0.177 4.840 4.640 0.039 0.000 0.210 132 D C -0.340 176.019 176.300 0.098 0.000 1.047 132 D CA 0.259 54.314 54.000 0.091 0.000 0.854 132 D CB 0.761 41.615 40.800 0.091 0.000 0.936 132 D HN 0.350 nan 8.370 nan 0.000 0.514 133 A N 1.721 124.612 122.820 0.120 0.000 3.156 133 A HA 0.452 4.795 4.320 0.039 0.000 0.311 133 A C -2.771 174.873 177.584 0.099 0.000 1.129 133 A CA -1.049 51.052 52.037 0.107 0.000 0.809 133 A CB 0.747 19.824 19.000 0.129 0.000 1.257 133 A HN -0.212 nan 8.150 nan 0.000 0.491 134 P HA 0.159 nan 4.420 nan 0.000 0.266 134 P C 0.653 177.962 177.300 0.014 0.000 1.193 134 P CA 0.183 63.294 63.100 0.019 0.000 0.770 134 P CB 0.610 32.297 31.700 -0.021 0.000 0.836 135 V N 1.498 121.401 119.914 -0.019 0.000 2.924 135 V HA 0.087 4.231 4.120 0.039 0.000 0.305 135 V C 1.507 177.573 176.094 -0.046 0.000 1.073 135 V CA 0.049 62.341 62.300 -0.013 0.000 1.098 135 V CB -0.173 31.624 31.823 -0.042 0.000 1.000 135 V HN 0.447 nan 8.190 nan 0.000 0.484 136 I N 0.868 121.431 120.570 -0.011 0.000 2.179 136 I HA -0.117 4.076 4.170 0.039 0.000 0.242 136 I C 1.494 177.514 176.117 -0.161 0.000 1.088 136 I CA 1.270 62.533 61.300 -0.061 0.000 1.357 136 I CB -0.448 37.532 38.000 -0.033 0.000 1.051 136 I HN 0.716 nan 8.210 nan 0.000 0.409 137 H N 3.125 122.130 119.070 -0.109 0.000 2.998 137 H HA 0.079 4.658 4.556 0.038 0.000 0.241 137 H C 0.865 176.048 175.328 -0.243 0.000 1.852 137 H CA -0.096 55.866 56.048 -0.143 0.000 1.419 137 H CB 0.352 30.028 29.762 -0.143 0.000 1.793 137 H HN 0.372 nan 8.280 nan 0.000 0.553 138 Q N 1.134 120.833 119.800 -0.169 0.000 2.368 138 Q HA -0.150 4.213 4.340 0.039 0.000 0.210 138 Q C 1.902 177.747 176.000 -0.257 0.000 0.982 138 Q CA 0.870 56.529 55.803 -0.239 0.000 0.884 138 Q CB 0.190 28.827 28.738 -0.168 0.000 0.933 138 Q HN 0.737 nan 8.270 nan 0.000 0.460 139 E N 0.297 120.371 120.200 -0.210 0.000 2.427 139 E HA -0.147 4.226 4.350 0.039 0.000 0.196 139 E C 1.636 178.065 176.600 -0.284 0.000 1.028 139 E CA 0.571 56.822 56.400 -0.250 0.000 0.864 139 E CB -0.319 29.107 29.700 -0.457 0.000 0.813 139 E HN 0.536 nan 8.360 nan 0.000 0.514 140 M N 0.189 119.598 119.600 -0.319 0.000 2.495 140 M HA 0.239 4.742 4.480 0.039 0.000 0.237 140 M C 1.731 177.721 176.300 -0.515 0.000 1.131 140 M CA 0.472 55.576 55.300 -0.326 0.000 1.032 140 M CB -0.327 32.115 32.600 -0.264 0.000 1.513 140 M HN 0.101 nan 8.290 nan 0.000 0.488 141 I N -2.425 117.715 120.570 -0.717 0.000 3.928 141 I HA 0.559 4.752 4.170 0.039 0.000 0.335 141 I C 0.963 176.809 176.117 -0.452 0.000 1.325 141 I CA 0.040 60.765 61.300 -0.958 0.000 1.107 141 I CB -0.650 36.415 38.000 -1.558 0.000 1.014 141 I HN 0.418 nan 8.210 nan 0.000 0.400 142 G N 1.988 110.612 108.800 -0.293 0.000 2.582 142 G HA2 -0.374 3.609 3.960 0.039 0.000 0.288 142 G HA3 -0.374 3.609 3.960 0.039 0.000 0.288 142 G C 0.881 175.308 174.900 -0.789 0.000 1.247 142 G CA 0.252 45.206 45.100 -0.243 0.000 0.972 142 G HN 0.595 nan 8.290 nan 0.000 0.557 143 G N -0.813 107.337 108.800 -1.083 0.000 2.516 143 G HA2 0.079 4.062 3.960 0.039 0.000 0.221 143 G HA3 0.079 4.062 3.960 0.039 0.000 0.221 143 G C 1.678 175.768 174.900 -1.349 0.000 1.107 143 G CA 1.451 45.376 45.100 -1.958 0.000 0.747 143 G HN 0.778 nan 8.290 nan 0.000 0.567 144 L N -0.227 120.565 121.223 -0.718 0.000 2.622 144 L HA 0.197 4.560 4.340 0.039 0.000 0.233 144 L C 2.607 179.234 176.870 -0.405 0.000 1.156 144 L CA 0.589 55.190 54.840 -0.399 0.000 0.866 144 L CB -0.168 41.731 42.059 -0.266 0.000 0.980 144 L HN 0.183 nan 8.230 nan 0.000 0.448 145 R N -0.255 119.952 120.500 -0.488 0.000 2.115 145 R HA -0.070 4.293 4.340 0.039 0.000 0.226 145 R C 1.052 177.223 176.300 -0.214 0.000 1.100 145 R CA 0.165 56.074 56.100 -0.317 0.000 0.980 145 R CB -0.016 30.143 30.300 -0.236 0.000 0.875 145 R HN 0.334 nan 8.270 nan 0.000 0.445 146 N N 1.104 119.655 118.700 -0.248 0.000 2.412 146 N HA -0.099 4.664 4.740 0.039 0.000 0.254 146 N C -0.318 175.132 175.510 -0.100 0.000 1.232 146 N CA 0.462 53.433 53.050 -0.132 0.000 0.880 146 N CB 0.797 39.198 38.487 -0.143 0.000 1.076 146 N HN 0.163 nan 8.380 nan 0.000 0.458 147 N N 1.859 120.526 118.700 -0.054 0.000 2.409 147 N HA -0.007 4.756 4.740 0.039 0.000 0.179 147 N C -0.377 175.127 175.510 -0.011 0.000 1.032 147 N CA 0.453 53.482 53.050 -0.034 0.000 0.898 147 N CB 0.003 38.477 38.487 -0.022 0.000 0.971 147 N HN 0.540 nan 8.380 nan 0.000 0.441 148 N N 2.102 120.798 118.700 -0.006 0.000 2.513 148 N HA -0.004 4.759 4.740 0.039 0.000 0.268 148 N C -0.288 175.240 175.510 0.030 0.000 1.180 148 N CA 0.416 53.474 53.050 0.013 0.000 0.948 148 N CB 0.503 38.998 38.487 0.014 0.000 1.083 148 N HN 0.214 nan 8.380 nan 0.000 0.455 149 E N -0.607 119.620 120.200 0.045 0.000 2.476 149 E HA -0.294 4.079 4.350 0.039 0.000 0.251 149 E C 0.534 177.191 176.600 0.094 0.000 1.130 149 E CA 0.466 56.908 56.400 0.070 0.000 0.736 149 E CB -0.891 28.847 29.700 0.063 0.000 1.298 149 E HN 0.612 nan 8.360 nan 0.000 0.400 150 K N 0.784 121.230 120.400 0.077 0.000 2.097 150 K HA -0.171 4.172 4.320 0.039 0.000 0.205 150 K C 1.485 178.159 176.600 0.122 0.000 1.050 150 K CA 1.683 58.016 56.287 0.077 0.000 0.938 150 K CB 0.189 32.713 32.500 0.040 0.000 0.718 150 K HN 0.157 nan 8.250 nan 0.000 0.442 151 D N 0.259 120.746 120.400 0.145 0.000 2.144 151 D HA -0.166 4.497 4.640 0.039 0.000 0.199 151 D C 1.924 178.414 176.300 0.315 0.000 0.984 151 D CA 1.098 55.206 54.000 0.181 0.000 0.834 151 D CB 0.089 41.009 40.800 0.201 0.000 0.955 151 D HN 0.277 nan 8.370 nan 0.000 0.465 152 M N 0.567 120.367 119.600 0.332 0.000 2.123 152 M HA -0.019 4.484 4.480 0.039 0.000 0.263 152 M C 2.433 178.870 176.300 0.229 0.000 1.069 152 M CA 0.600 56.089 55.300 0.315 0.000 1.133 152 M CB -0.990 31.706 32.600 0.161 0.000 1.356 152 M HN -0.091 nan 8.290 nan 0.000 0.415 153 A N 0.281 123.215 122.820 0.191 0.000 1.877 153 A HA -0.172 4.171 4.320 0.039 0.000 0.216 153 A C 2.191 179.911 177.584 0.226 0.000 1.186 153 A CA 1.475 53.629 52.037 0.196 0.000 0.620 153 A CB -0.953 18.185 19.000 0.230 0.000 0.822 153 A HN 0.412 nan 8.150 nan 0.000 0.443 154 L N -0.363 120.991 121.223 0.219 0.000 2.093 154 L HA -0.062 4.301 4.340 0.039 0.000 0.208 154 L C 2.411 179.453 176.870 0.287 0.000 1.085 154 L CA 2.686 57.679 54.840 0.256 0.000 0.755 154 L CB -0.968 41.216 42.059 0.209 0.000 0.904 154 L HN 0.362 nan 8.230 nan 0.000 0.435 155 T N -0.190 114.535 114.554 0.285 0.000 2.821 155 T HA -0.112 4.261 4.350 0.039 0.000 0.267 155 T C 1.913 176.763 174.700 0.251 0.000 1.046 155 T CA 1.216 63.526 62.100 0.350 0.000 1.139 155 T CB -0.448 68.627 68.868 0.346 0.000 0.871 155 T HN 0.507 nan 8.240 nan 0.000 0.454 156 A N 1.171 124.108 122.820 0.196 0.000 1.877 156 A HA -0.020 4.323 4.320 0.039 0.000 0.216 156 A C 2.006 179.614 177.584 0.040 0.000 1.186 156 A CA 1.348 53.435 52.037 0.084 0.000 0.620 156 A CB -1.038 17.984 19.000 0.036 0.000 0.822 156 A HN 0.469 nan 8.150 nan 0.000 0.443 157 F N 0.943 120.876 119.950 -0.028 0.000 2.069 157 F HA -0.206 4.344 4.527 0.038 0.000 0.298 157 F C 2.249 177.986 175.800 -0.105 0.000 1.113 157 F CA 2.262 60.247 58.000 -0.025 0.000 1.214 157 F CB -0.365 38.685 39.000 0.083 0.000 0.978 157 F HN 0.035 nan 8.300 nan 0.000 0.474 158 V N 0.385 120.261 119.914 -0.063 0.000 2.343 158 V HA -0.270 3.873 4.120 0.039 0.000 0.247 158 V C 2.324 178.162 176.094 -0.428 0.000 1.051 158 V CA 1.624 63.684 62.300 -0.401 0.000 1.036 158 V CB -0.942 30.414 31.823 -0.778 0.000 0.654 158 V HN 0.443 nan 8.190 nan 0.000 0.451 159 L N 0.074 121.157 121.223 -0.232 0.000 2.042 159 L HA -0.156 4.207 4.340 0.039 0.000 0.210 159 L C 2.286 179.034 176.870 -0.203 0.000 1.076 159 L CA 1.927 56.688 54.840 -0.131 0.000 0.749 159 L CB -0.755 41.297 42.059 -0.012 0.000 0.893 159 L HN 0.150 nan 8.230 nan 0.000 0.432 160 I N -0.752 119.669 120.570 -0.247 0.000 2.151 160 I HA -0.295 3.898 4.170 0.039 0.000 0.243 160 I C 2.535 178.497 176.117 -0.258 0.000 1.080 160 I CA 1.532 62.671 61.300 -0.268 0.000 1.339 160 I CB -1.592 36.297 38.000 -0.186 0.000 1.039 160 I HN 0.264 nan 8.210 nan 0.000 0.409 161 S N 0.967 116.447 115.700 -0.368 0.000 2.359 161 S HA -0.120 4.374 4.470 0.039 0.000 0.224 161 S C 2.110 176.579 174.600 -0.218 0.000 1.035 161 S CA 1.159 59.155 58.200 -0.340 0.000 1.018 161 S CB -0.361 62.564 63.200 -0.457 0.000 0.876 161 S HN 0.380 nan 8.310 nan 0.000 0.448 162 L N 1.081 122.179 121.223 -0.208 0.000 2.083 162 L HA -0.167 4.197 4.340 0.039 0.000 0.209 162 L C 2.698 179.513 176.870 -0.092 0.000 1.083 162 L CA 1.244 56.009 54.840 -0.125 0.000 0.752 162 L CB -0.648 41.352 42.059 -0.097 0.000 0.899 162 L HN 0.380 nan 8.230 nan 0.000 0.433 163 Q N 0.023 119.753 119.800 -0.117 0.000 2.079 163 Q HA -0.189 4.174 4.340 0.039 0.000 0.200 163 Q C 2.015 177.970 176.000 -0.074 0.000 0.974 163 Q CA 1.385 57.127 55.803 -0.102 0.000 0.840 163 Q CB -0.012 28.632 28.738 -0.157 0.000 0.898 163 Q HN 0.536 nan 8.270 nan 0.000 0.430 164 E N 0.039 120.193 120.200 -0.076 0.000 2.347 164 E HA -0.084 4.290 4.350 0.039 0.000 0.196 164 E C 1.443 178.031 176.600 -0.021 0.000 1.008 164 E CA 0.724 57.107 56.400 -0.029 0.000 0.852 164 E CB 0.086 29.781 29.700 -0.009 0.000 0.783 164 E HN 0.289 nan 8.360 nan 0.000 0.505 165 A N 1.142 123.939 122.820 -0.039 0.000 2.195 165 A HA 0.003 4.347 4.320 0.039 0.000 0.210 165 A C 1.897 179.477 177.584 -0.006 0.000 1.165 165 A CA 0.157 52.183 52.037 -0.017 0.000 0.806 165 A CB -0.022 18.962 19.000 -0.027 0.000 0.847 165 A HN 0.002 nan 8.150 nan 0.000 0.482 166 K N 0.514 120.905 120.400 -0.014 0.000 2.032 166 K HA -0.274 4.069 4.320 0.039 0.000 0.218 166 K C 1.288 177.889 176.600 0.003 0.000 1.054 166 K CA 2.191 58.473 56.287 -0.007 0.000 0.941 166 K CB -0.212 32.278 32.500 -0.016 0.000 0.720 166 K HN 0.357 nan 8.250 nan 0.000 0.449 167 D N 0.315 120.718 120.400 0.005 0.000 2.133 167 D HA -0.187 4.476 4.640 0.039 0.000 0.195 167 D C 1.818 178.125 176.300 0.012 0.000 0.997 167 D CA 1.187 55.192 54.000 0.009 0.000 0.840 167 D CB -0.136 40.672 40.800 0.013 0.000 0.947 167 D HN 0.242 nan 8.370 nan 0.000 0.452 168 I N 0.012 120.591 120.570 0.016 0.000 2.353 168 I HA -0.144 4.049 4.170 0.039 0.000 0.248 168 I C 2.052 178.184 176.117 0.024 0.000 1.119 168 I CA 0.645 61.957 61.300 0.020 0.000 1.417 168 I CB -1.070 36.946 38.000 0.027 0.000 1.078 168 I HN 0.080 nan 8.210 nan 0.000 0.421 169 c N 0.085 118.699 118.600 0.023 0.000 2.906 169 c HA 0.156 4.749 4.570 0.039 0.000 0.274 169 c C 2.383 176.486 174.090 0.022 0.000 1.257 169 c CA -0.555 55.790 56.329 0.028 0.000 1.695 169 c CB -0.132 42.398 42.510 0.033 0.000 1.958 169 c HN 0.408 nan 8.230 nan 0.000 0.619 170 E N 1.911 122.120 120.200 0.016 0.000 2.068 170 E HA -0.212 4.161 4.350 0.039 0.000 0.207 170 E C 1.805 178.414 176.600 0.014 0.000 1.032 170 E CA 1.611 58.018 56.400 0.013 0.000 0.839 170 E CB -0.210 29.495 29.700 0.009 0.000 0.758 170 E HN 0.605 nan 8.360 nan 0.000 0.457 171 E N 0.122 120.331 120.200 0.015 0.000 2.338 171 E HA -0.171 4.202 4.350 0.039 0.000 0.197 171 E C 1.726 178.336 176.600 0.018 0.000 1.007 171 E CA 0.819 57.228 56.400 0.014 0.000 0.849 171 E CB -0.209 29.499 29.700 0.013 0.000 0.774 171 E HN 0.605 nan 8.360 nan 0.000 0.506 172 Q N -0.605 119.209 119.800 0.023 0.000 2.189 172 Q HA 0.231 4.594 4.340 0.039 0.000 0.223 172 Q C 0.062 176.080 176.000 0.031 0.000 0.828 172 Q CA 0.025 55.844 55.803 0.027 0.000 0.967 172 Q CB 0.958 29.715 28.738 0.031 0.000 1.139 172 Q HN -0.079 nan 8.270 nan 0.000 0.497 173 V N 2.255 122.187 119.914 0.029 0.000 2.315 173 V HA 0.148 4.291 4.120 0.039 0.000 0.265 173 V C 0.350 176.459 176.094 0.024 0.000 1.019 173 V CA -0.566 61.753 62.300 0.032 0.000 0.824 173 V CB 0.511 32.358 31.823 0.039 0.000 1.072 173 V HN 0.329 nan 8.190 nan 0.000 0.448 174 N N 1.890 120.602 118.700 0.020 0.000 2.132 174 N HA -0.215 4.548 4.740 0.039 0.000 0.191 174 N C 1.871 177.389 175.510 0.013 0.000 1.015 174 N CA 1.625 54.683 53.050 0.014 0.000 0.864 174 N CB 0.093 38.588 38.487 0.012 0.000 1.006 174 N HN 0.730 nan 8.380 nan 0.000 0.430 175 S N 0.387 116.096 115.700 0.016 0.000 2.562 175 S HA 0.031 4.525 4.470 0.039 0.000 0.221 175 S C 1.749 176.360 174.600 0.019 0.000 0.975 175 S CA -0.035 58.173 58.200 0.013 0.000 0.918 175 S CB -0.097 63.110 63.200 0.012 0.000 0.772 175 S HN 0.155 nan 8.310 nan 0.000 0.531 176 L N 3.131 124.369 121.223 0.024 0.000 1.990 176 L HA 0.040 4.403 4.340 0.039 0.000 0.213 176 L C -1.020 175.861 176.870 0.020 0.000 1.072 176 L CA 1.945 56.801 54.840 0.027 0.000 0.755 176 L CB -1.610 40.462 42.059 0.022 0.000 0.889 176 L HN 0.127 nan 8.230 nan 0.000 0.432 177 P HA -0.129 nan 4.420 nan 0.000 0.215 177 P C 1.604 178.906 177.300 0.004 0.000 1.157 177 P CA 1.963 65.065 63.100 0.003 0.000 0.874 177 P CB -0.422 31.278 31.700 0.000 0.000 0.790 178 G N -1.016 107.785 108.800 0.003 0.000 2.422 178 G HA2 -0.248 3.735 3.960 0.039 0.000 0.218 178 G HA3 -0.248 3.735 3.960 0.039 0.000 0.218 178 G C 1.839 176.738 174.900 -0.001 0.000 1.140 178 G CA 1.028 46.126 45.100 -0.003 0.000 0.775 178 G HN 0.310 nan 8.290 nan 0.000 0.545 179 S N 0.212 115.920 115.700 0.013 0.000 2.356 179 S HA -0.054 4.439 4.470 0.039 0.000 0.223 179 S C 2.414 177.048 174.600 0.056 0.000 1.032 179 S CA 1.031 59.249 58.200 0.030 0.000 1.005 179 S CB -0.281 62.972 63.200 0.088 0.000 0.867 179 S HN 0.365 nan 8.310 nan 0.000 0.449 180 I N 1.164 121.766 120.570 0.054 0.000 2.226 180 I HA -0.177 4.016 4.170 0.039 0.000 0.245 180 I C 2.609 178.741 176.117 0.025 0.000 1.100 180 I CA 1.555 62.882 61.300 0.045 0.000 1.374 180 I CB -0.913 37.093 38.000 0.010 0.000 1.057 180 I HN 0.339 nan 8.210 nan 0.000 0.413 181 T N 0.719 115.278 114.554 0.008 0.000 2.652 181 T HA -0.182 4.191 4.350 0.039 0.000 0.267 181 T C 1.994 176.699 174.700 0.008 0.000 1.039 181 T CA 1.158 63.258 62.100 -0.000 0.000 1.153 181 T CB -0.157 68.706 68.868 -0.007 0.000 0.863 181 T HN 0.162 nan 8.240 nan 0.000 0.428 182 K N 1.243 121.643 120.400 0.000 0.000 2.063 182 K HA 0.034 4.377 4.320 0.039 0.000 0.208 182 K C 2.588 179.202 176.600 0.022 0.000 1.048 182 K CA 1.349 57.631 56.287 -0.007 0.000 0.928 182 K CB -0.751 31.716 32.500 -0.055 0.000 0.713 182 K HN 0.381 nan 8.250 nan 0.000 0.442 183 A N 0.793 123.635 122.820 0.037 0.000 1.902 183 A HA -0.073 4.271 4.320 0.039 0.000 0.217 183 A C 2.485 180.152 177.584 0.138 0.000 1.181 183 A CA 2.067 54.170 52.037 0.110 0.000 0.623 183 A CB -1.070 18.062 19.000 0.220 0.000 0.818 183 A HN 0.385 nan 8.150 nan 0.000 0.443 184 G N -0.063 108.780 108.800 0.072 0.000 2.440 184 G HA2 -0.268 3.715 3.960 0.039 0.000 0.218 184 G HA3 -0.268 3.715 3.960 0.039 0.000 0.218 184 G C 1.142 176.063 174.900 0.036 0.000 1.154 184 G CA 1.241 46.360 45.100 0.032 0.000 0.767 184 G HN 0.463 nan 8.290 nan 0.000 0.552 185 D N 0.109 120.537 120.400 0.047 0.000 2.104 185 D HA -0.134 4.529 4.640 0.039 0.000 0.194 185 D C 1.987 178.328 176.300 0.069 0.000 0.994 185 D CA 0.726 54.750 54.000 0.041 0.000 0.830 185 D CB -0.414 40.412 40.800 0.043 0.000 0.959 185 D HN 0.301 nan 8.370 nan 0.000 0.452 186 F N 1.525 121.468 119.950 -0.011 0.000 2.075 186 F HA -0.141 4.410 4.527 0.041 0.000 0.297 186 F C 2.245 178.063 175.800 0.030 0.000 1.113 186 F CA 1.146 59.147 58.000 0.002 0.000 1.218 186 F CB -0.424 38.573 39.000 -0.006 0.000 0.984 186 F HN -0.120 nan 8.300 nan 0.000 0.472 187 L N -0.079 121.162 121.223 0.029 0.000 2.042 187 L HA -0.244 4.119 4.340 0.039 0.000 0.210 187 L C 2.513 179.351 176.870 -0.053 0.000 1.076 187 L CA 1.968 56.793 54.840 -0.024 0.000 0.749 187 L CB -0.930 41.176 42.059 0.077 0.000 0.893 187 L HN 0.241 nan 8.230 nan 0.000 0.432 188 E N 0.250 120.415 120.200 -0.057 0.000 2.058 188 E HA -0.240 4.133 4.350 0.039 0.000 0.194 188 E C 2.152 178.721 176.600 -0.051 0.000 0.997 188 E CA 1.249 57.612 56.400 -0.061 0.000 0.801 188 E CB -0.055 29.606 29.700 -0.066 0.000 0.746 188 E HN 0.470 nan 8.360 nan 0.000 0.450 189 A N 0.461 123.221 122.820 -0.100 0.000 2.172 189 A HA -0.096 4.247 4.320 0.039 0.000 0.216 189 A C 1.431 178.933 177.584 -0.137 0.000 1.154 189 A CA 1.016 52.991 52.037 -0.104 0.000 0.701 189 A CB -0.062 18.878 19.000 -0.101 0.000 0.789 189 A HN 0.238 nan 8.150 nan 0.000 0.465 190 N N -2.825 115.760 118.700 -0.192 0.000 2.143 190 N HA 0.050 4.813 4.740 0.039 0.000 0.222 190 N C 0.875 176.338 175.510 -0.078 0.000 1.264 190 N CA -0.046 52.892 53.050 -0.186 0.000 0.897 190 N CB 0.096 38.352 38.487 -0.384 0.000 1.092 190 N HN 0.510 nan 8.380 nan 0.000 0.516 191 Y N 2.329 122.549 120.300 -0.132 0.000 2.128 191 Y HA -0.138 4.435 4.550 0.038 0.000 0.284 191 Y C 2.299 178.179 175.900 -0.033 0.000 1.154 191 Y CA 1.722 59.781 58.100 -0.069 0.000 1.149 191 Y CB 0.078 38.505 38.460 -0.055 0.000 0.976 191 Y HN -0.081 nan 8.280 nan 0.000 0.505 192 M N -0.137 119.529 119.600 0.109 0.000 2.358 192 M HA -0.222 4.281 4.480 0.039 0.000 0.264 192 M C 1.219 177.499 176.300 -0.033 0.000 1.064 192 M CA 1.477 56.805 55.300 0.047 0.000 1.093 192 M CB -1.450 31.185 32.600 0.058 0.000 1.401 192 M HN 0.433 nan 8.290 nan 0.000 0.440 193 N N -0.089 118.579 118.700 -0.055 0.000 2.398 193 N HA 0.144 4.907 4.740 0.039 0.000 0.188 193 N C 0.050 175.512 175.510 -0.079 0.000 1.122 193 N CA -0.296 52.719 53.050 -0.058 0.000 0.866 193 N CB 0.273 38.729 38.487 -0.050 0.000 0.970 193 N HN 0.272 nan 8.380 nan 0.000 0.462 194 L N 1.096 122.236 121.223 -0.139 0.000 2.483 194 L HA -0.000 4.363 4.340 0.039 0.000 0.276 194 L C 1.206 178.021 176.870 -0.092 0.000 1.213 194 L CA 0.192 54.946 54.840 -0.143 0.000 0.843 194 L CB 0.635 42.529 42.059 -0.275 0.000 1.107 194 L HN 0.188 nan 8.230 nan 0.000 0.487 195 Q N 1.374 121.144 119.800 -0.049 0.000 2.288 195 Q HA 0.215 4.578 4.340 0.039 0.000 0.256 195 Q C -0.045 175.956 176.000 0.000 0.000 0.835 195 Q CA 0.327 56.116 55.803 -0.024 0.000 0.958 195 Q CB 0.853 29.584 28.738 -0.011 0.000 1.125 195 Q HN 0.554 nan 8.270 nan 0.000 0.513 196 R N 0.499 121.011 120.500 0.020 0.000 2.312 196 R HA 0.377 4.740 4.340 0.039 0.000 0.311 196 R C 0.916 177.277 176.300 0.100 0.000 1.004 196 R CA -0.136 56.007 56.100 0.073 0.000 0.902 196 R CB 1.136 31.504 30.300 0.113 0.000 1.073 196 R HN -0.073 nan 8.270 nan 0.000 0.457 197 S N 1.610 117.390 115.700 0.134 0.000 2.399 197 S HA -0.205 4.288 4.470 0.039 0.000 0.231 197 S C 1.508 176.257 174.600 0.248 0.000 1.022 197 S CA 1.208 59.530 58.200 0.203 0.000 0.983 197 S CB -0.274 63.037 63.200 0.185 0.000 0.803 197 S HN 0.641 nan 8.310 nan 0.000 0.480 198 Y N 2.733 123.110 120.300 0.127 0.000 2.097 198 Y HA -0.228 4.345 4.550 0.038 0.000 0.282 198 Y C 2.575 178.517 175.900 0.069 0.000 1.152 198 Y CA 2.059 60.225 58.100 0.110 0.000 1.136 198 Y CB -0.975 37.529 38.460 0.073 0.000 0.975 198 Y HN 0.205 nan 8.280 nan 0.000 0.498 199 T N -0.392 114.236 114.554 0.124 0.000 2.788 199 T HA -0.170 4.203 4.350 0.039 0.000 0.268 199 T C 2.064 176.733 174.700 -0.052 0.000 1.044 199 T CA 1.489 63.600 62.100 0.017 0.000 1.139 199 T CB -0.811 68.097 68.868 0.067 0.000 0.867 199 T HN 0.221 nan 8.240 nan 0.000 0.454 200 V N 1.725 121.624 119.914 -0.025 0.000 2.343 200 V HA -0.188 3.955 4.120 0.039 0.000 0.247 200 V C 2.909 179.129 176.094 0.210 0.000 1.051 200 V CA 1.775 64.081 62.300 0.009 0.000 1.036 200 V CB -1.229 30.656 31.823 0.103 0.000 0.654 200 V HN 0.558 nan 8.190 nan 0.000 0.451 201 A N -0.230 122.625 122.820 0.058 0.000 1.855 201 A HA -0.147 4.196 4.320 0.039 0.000 0.215 201 A C 2.281 179.797 177.584 -0.112 0.000 1.191 201 A CA 1.751 53.753 52.037 -0.059 0.000 0.613 201 A CB -0.554 18.296 19.000 -0.250 0.000 0.829 201 A HN 0.365 nan 8.150 nan 0.000 0.442 202 I N 0.083 120.446 120.570 -0.346 0.000 2.226 202 I HA -0.201 3.992 4.170 0.039 0.000 0.245 202 I C 2.610 178.585 176.117 -0.237 0.000 1.100 202 I CA 1.832 62.783 61.300 -0.583 0.000 1.374 202 I CB -1.012 36.478 38.000 -0.851 0.000 1.057 202 I HN 0.336 nan 8.210 nan 0.000 0.413 203 A N 0.258 123.041 122.820 -0.062 0.000 1.969 203 A HA -0.028 4.315 4.320 0.039 0.000 0.218 203 A C 2.389 180.015 177.584 0.070 0.000 1.169 203 A CA 1.369 53.453 52.037 0.079 0.000 0.635 203 A CB -1.269 17.881 19.000 0.250 0.000 0.810 203 A HN 0.473 nan 8.150 nan 0.000 0.445 204 G N -1.274 107.590 108.800 0.108 0.000 2.421 204 G HA2 -0.283 3.700 3.960 0.039 0.000 0.216 204 G HA3 -0.283 3.700 3.960 0.039 0.000 0.216 204 G C 1.550 176.275 174.900 -0.291 0.000 1.171 204 G CA 1.287 46.271 45.100 -0.193 0.000 0.775 204 G HN 0.544 nan 8.290 nan 0.000 0.543 205 Y N 2.266 122.388 120.300 -0.297 0.000 2.181 205 Y HA 0.030 4.604 4.550 0.040 0.000 0.288 205 Y C 2.843 178.640 175.900 -0.171 0.000 1.146 205 Y CA 0.928 58.898 58.100 -0.216 0.000 1.164 205 Y CB -0.732 37.690 38.460 -0.064 0.000 0.982 205 Y HN 0.254 nan 8.280 nan 0.000 0.515 206 A N 0.476 123.138 122.820 -0.264 0.000 1.883 206 A HA -0.174 4.169 4.320 0.039 0.000 0.217 206 A C 2.427 179.851 177.584 -0.266 0.000 1.186 206 A CA 1.987 53.831 52.037 -0.322 0.000 0.624 206 A CB -1.192 17.705 19.000 -0.172 0.000 0.822 206 A HN 0.530 nan 8.150 nan 0.000 0.444 207 L N -0.965 120.118 121.223 -0.233 0.000 2.093 207 L HA -0.161 4.202 4.340 0.039 0.000 0.208 207 L C 3.103 179.827 176.870 -0.244 0.000 1.085 207 L CA 0.940 55.636 54.840 -0.241 0.000 0.755 207 L CB -0.568 41.295 42.059 -0.326 0.000 0.904 207 L HN 0.453 nan 8.230 nan 0.000 0.435 208 A N -0.531 122.129 122.820 -0.267 0.000 1.940 208 A HA -0.255 4.089 4.320 0.039 0.000 0.219 208 A C 2.202 179.688 177.584 -0.163 0.000 1.176 208 A CA 1.486 53.391 52.037 -0.220 0.000 0.631 208 A CB -0.456 18.415 19.000 -0.215 0.000 0.814 208 A HN 0.469 nan 8.150 nan 0.000 0.446 209 Q N -0.880 118.793 119.800 -0.211 0.000 2.226 209 Q HA -0.115 4.248 4.340 0.039 0.000 0.204 209 Q C 1.473 177.391 176.000 -0.138 0.000 0.975 209 Q CA 1.539 57.228 55.803 -0.190 0.000 0.866 209 Q CB -0.253 28.287 28.738 -0.329 0.000 0.915 209 Q HN 0.930 nan 8.270 nan 0.000 0.440 210 M N -2.377 117.138 119.600 -0.142 0.000 2.560 210 M HA 0.398 4.901 4.480 0.039 0.000 0.297 210 M C 0.650 176.893 176.300 -0.095 0.000 1.201 210 M CA 0.238 55.477 55.300 -0.103 0.000 0.973 210 M CB 0.441 32.984 32.600 -0.095 0.000 1.401 210 M HN 0.059 nan 8.290 nan 0.000 0.497 211 G N 2.110 110.848 108.800 -0.103 0.000 2.283 211 G HA2 -0.289 3.695 3.960 0.039 0.000 0.280 211 G HA3 -0.289 3.695 3.960 0.039 0.000 0.280 211 G C 0.601 175.437 174.900 -0.106 0.000 1.029 211 G CA 0.455 45.498 45.100 -0.095 0.000 0.840 211 G HN 0.680 nan 8.290 nan 0.000 0.505 212 R N -1.423 118.995 120.500 -0.137 0.000 2.509 212 R HA 0.314 4.677 4.340 0.039 0.000 0.300 212 R C 0.487 176.665 176.300 -0.204 0.000 0.985 212 R CA -0.470 55.542 56.100 -0.146 0.000 1.092 212 R CB 0.559 30.779 30.300 -0.133 0.000 1.237 212 R HN 0.279 nan 8.270 nan 0.000 0.546 213 L N 2.290 123.375 121.223 -0.230 0.000 2.352 213 L HA 0.277 4.641 4.340 0.039 0.000 0.272 213 L C -0.782 175.972 176.870 -0.194 0.000 1.109 213 L CA -0.101 54.563 54.840 -0.294 0.000 0.952 213 L CB -0.201 41.627 42.059 -0.385 0.000 1.314 213 L HN -0.020 nan 8.230 nan 0.000 0.427 214 K N 2.090 122.401 120.400 -0.149 0.000 2.499 214 K HA 0.959 5.302 4.320 0.039 0.000 0.284 214 K C 0.300 176.867 176.600 -0.055 0.000 1.039 214 K CA -0.435 55.801 56.287 -0.084 0.000 0.873 214 K CB -0.301 32.157 32.500 -0.070 0.000 1.545 214 K HN 0.417 nan 8.250 nan 0.000 0.402 215 G N 0.297 109.081 108.800 -0.027 0.000 2.596 215 G HA2 -0.264 3.719 3.960 0.039 0.000 0.295 215 G HA3 -0.264 3.719 3.960 0.039 0.000 0.295 215 G C -1.388 173.517 174.900 0.008 0.000 1.240 215 G CA 0.275 45.369 45.100 -0.010 0.000 0.985 215 G HN 0.648 nan 8.290 nan 0.000 0.555 216 P HA 0.055 nan 4.420 nan 0.000 0.223 216 P C 2.138 179.485 177.300 0.079 0.000 1.151 216 P CA 1.306 64.432 63.100 0.043 0.000 0.787 216 P CB 0.002 31.725 31.700 0.038 0.000 0.788 217 L N -0.606 120.642 121.223 0.041 0.000 2.027 217 L HA -0.110 4.253 4.340 0.039 0.000 0.206 217 L C 2.630 179.555 176.870 0.092 0.000 1.074 217 L CA 1.367 56.233 54.840 0.043 0.000 0.745 217 L CB -1.910 40.007 42.059 -0.237 0.000 0.898 217 L HN -0.054 nan 8.230 nan 0.000 0.433 218 L N -0.089 121.147 121.223 0.022 0.000 2.046 218 L HA -0.204 4.159 4.340 0.039 0.000 0.208 218 L C 2.248 179.223 176.870 0.175 0.000 1.077 218 L CA 1.731 56.624 54.840 0.088 0.000 0.747 218 L CB -0.922 41.146 42.059 0.015 0.000 0.896 218 L HN 0.394 nan 8.230 nan 0.000 0.432 219 N N -0.164 118.605 118.700 0.115 0.000 2.120 219 N HA -0.276 4.487 4.740 0.039 0.000 0.188 219 N C 1.976 177.561 175.510 0.125 0.000 1.024 219 N CA 1.912 55.021 53.050 0.097 0.000 0.852 219 N CB -0.215 38.311 38.487 0.066 0.000 1.003 219 N HN 0.441 nan 8.380 nan 0.000 0.424 220 K N -0.845 119.663 120.400 0.180 0.000 2.009 220 K HA -0.195 4.148 4.320 0.039 0.000 0.210 220 K C 2.007 178.758 176.600 0.252 0.000 1.049 220 K CA 1.453 57.857 56.287 0.195 0.000 0.929 220 K CB -0.504 32.150 32.500 0.256 0.000 0.714 220 K HN 0.240 nan 8.250 nan 0.000 0.440 221 F N 1.831 121.939 119.950 0.263 0.000 2.065 221 F HA -0.243 4.308 4.527 0.040 0.000 0.298 221 F C 1.682 177.661 175.800 0.298 0.000 1.112 221 F CA 1.689 59.879 58.000 0.315 0.000 1.212 221 F CB -0.378 38.758 39.000 0.226 0.000 0.975 221 F HN 0.007 nan 8.300 nan 0.000 0.476 222 L N -0.123 121.093 121.223 -0.012 0.000 2.027 222 L HA -0.200 4.163 4.340 0.039 0.000 0.206 222 L C 2.559 179.299 176.870 -0.215 0.000 1.074 222 L CA 1.890 56.562 54.840 -0.279 0.000 0.745 222 L CB -1.457 40.489 42.059 -0.188 0.000 0.898 222 L HN 0.349 nan 8.230 nan 0.000 0.433 223 T N -5.015 109.485 114.554 -0.089 0.000 3.007 223 T HA -0.109 4.264 4.350 0.039 0.000 0.270 223 T C 1.655 176.250 174.700 -0.175 0.000 1.107 223 T CA 1.307 63.351 62.100 -0.093 0.000 1.118 223 T CB -0.468 68.381 68.868 -0.032 0.000 0.889 223 T HN 0.179 nan 8.240 nan 0.000 0.506 224 T N 2.069 116.498 114.554 -0.208 0.000 2.951 224 T HA 0.342 4.715 4.350 0.039 0.000 0.268 224 T C 1.200 175.549 174.700 -0.584 0.000 1.073 224 T CA 0.585 62.530 62.100 -0.259 0.000 1.134 224 T CB -0.538 68.285 68.868 -0.075 0.000 0.884 224 T HN 0.743 nan 8.240 nan 0.000 0.479 225 A N 1.979 124.194 122.820 -1.008 0.000 2.498 225 A HA 0.272 4.615 4.320 0.039 0.000 0.239 225 A C 0.530 177.711 177.584 -0.672 0.000 1.068 225 A CA 0.030 51.250 52.037 -1.361 0.000 0.766 225 A CB 0.225 18.238 19.000 -1.644 0.000 1.003 225 A HN 0.045 nan 8.150 nan 0.000 0.497 226 K N 1.531 121.576 120.400 -0.592 0.000 2.227 226 K HA 0.164 4.507 4.320 0.039 0.000 0.280 226 K C -0.477 175.920 176.600 -0.338 0.000 1.041 226 K CA -0.076 55.989 56.287 -0.370 0.000 0.905 226 K CB 0.748 33.062 32.500 -0.310 0.000 1.068 226 K HN 0.769 nan 8.250 nan 0.000 0.470 227 D N 3.036 123.290 120.400 -0.243 0.000 2.955 227 D HA -0.214 4.449 4.640 0.039 0.000 0.226 227 D C -0.286 175.860 176.300 -0.258 0.000 1.178 227 D CA 1.032 54.910 54.000 -0.203 0.000 0.808 227 D CB -0.528 40.178 40.800 -0.156 0.000 1.099 227 D HN 0.777 nan 8.370 nan 0.000 0.421 228 K N -1.857 118.356 120.400 -0.312 0.000 3.193 228 K HA -0.303 4.040 4.320 0.039 0.000 0.294 228 K C 0.772 177.105 176.600 -0.445 0.000 1.185 228 K CA 1.562 57.602 56.287 -0.412 0.000 0.866 228 K CB -2.177 29.999 32.500 -0.540 0.000 1.227 228 K HN 0.789 nan 8.250 nan 0.000 0.467 229 N N -0.397 118.100 118.700 -0.339 0.000 2.118 229 N HA 0.012 4.775 4.740 0.039 0.000 0.226 229 N C -0.057 175.273 175.510 -0.300 0.000 1.305 229 N CA -0.639 52.288 53.050 -0.205 0.000 0.890 229 N CB 0.682 39.103 38.487 -0.110 0.000 1.118 229 N HN 0.284 nan 8.380 nan 0.000 0.511 230 R N -0.968 119.213 120.500 -0.533 0.000 2.692 230 R HA 0.285 4.648 4.340 0.039 0.000 0.269 230 R C -2.033 173.985 176.300 -0.471 0.000 1.030 230 R CA -0.897 54.825 56.100 -0.630 0.000 0.882 230 R CB 0.878 30.235 30.300 -1.572 0.000 1.250 230 R HN 0.009 nan 8.270 nan 0.000 0.465 231 W N 2.425 123.502 121.300 -0.372 0.000 2.338 231 W HA 0.287 4.972 4.660 0.040 0.000 0.315 231 W C -0.495 175.939 176.519 -0.142 0.000 1.005 231 W CA -0.264 56.959 57.345 -0.202 0.000 1.380 231 W CB 1.858 31.248 29.460 -0.117 0.000 1.235 231 W HN 0.756 nan 8.180 nan 0.000 0.409 232 E N 1.782 121.978 120.200 -0.006 0.000 2.392 232 E HA 0.576 4.949 4.350 0.039 0.000 0.269 232 E C -1.224 175.408 176.600 0.054 0.000 0.924 232 E CA -0.776 55.650 56.400 0.042 0.000 0.784 232 E CB 2.800 32.489 29.700 -0.018 0.000 1.292 232 E HN 0.037 nan 8.360 nan 0.000 0.447 233 D N 0.955 121.410 120.400 0.090 0.000 2.552 233 D HA 0.331 4.994 4.640 0.039 0.000 0.239 233 D C -2.467 173.867 176.300 0.056 0.000 1.139 233 D CA -1.461 52.585 54.000 0.076 0.000 0.914 233 D CB 1.936 42.807 40.800 0.118 0.000 1.461 233 D HN 0.342 nan 8.370 nan 0.000 0.462 234 P HA 0.347 nan 4.420 nan 0.000 0.275 234 P C -0.207 177.101 177.300 0.015 0.000 1.276 234 P CA 0.067 63.178 63.100 0.017 0.000 0.782 234 P CB 0.829 32.535 31.700 0.009 0.000 0.851 235 G N 2.995 111.788 108.800 -0.011 0.000 2.356 235 G HA2 0.163 4.146 3.960 0.039 0.000 0.281 235 G HA3 0.163 4.146 3.960 0.039 0.000 0.281 235 G C -1.315 173.487 174.900 -0.163 0.000 1.246 235 G CA -0.820 44.241 45.100 -0.066 0.000 0.889 235 G HN 0.334 nan 8.290 nan 0.000 0.486 236 K N 0.950 121.109 120.400 -0.401 0.000 2.448 236 K HA 0.172 4.515 4.320 0.039 0.000 0.278 236 K C 0.872 177.298 176.600 -0.290 0.000 1.009 236 K CA -0.448 55.561 56.287 -0.463 0.000 0.995 236 K CB 1.512 33.479 32.500 -0.888 0.000 0.917 236 K HN 0.443 nan 8.250 nan 0.000 0.481 237 Q N 1.816 121.528 119.800 -0.148 0.000 2.170 237 Q HA -0.047 4.317 4.340 0.039 0.000 0.203 237 Q C 1.858 177.833 176.000 -0.043 0.000 0.976 237 Q CA 1.117 56.894 55.803 -0.043 0.000 0.858 237 Q CB -0.061 28.660 28.738 -0.028 0.000 0.907 237 Q HN 0.597 nan 8.270 nan 0.000 0.433 238 L N -0.441 120.710 121.223 -0.120 0.000 2.079 238 L HA -0.236 4.127 4.340 0.039 0.000 0.210 238 L C 2.075 179.030 176.870 0.141 0.000 1.081 238 L CA 1.130 55.918 54.840 -0.088 0.000 0.752 238 L CB -0.498 41.532 42.059 -0.049 0.000 0.896 238 L HN 0.248 nan 8.230 nan 0.000 0.433 239 Y N -0.043 120.266 120.300 0.015 0.000 2.242 239 Y HA -0.163 4.411 4.550 0.040 0.000 0.291 239 Y C 2.545 178.566 175.900 0.201 0.000 1.137 239 Y CA 0.515 58.666 58.100 0.085 0.000 1.181 239 Y CB -0.998 37.458 38.460 -0.006 0.000 0.989 239 Y HN 0.330 nan 8.280 nan 0.000 0.527 240 N N -0.232 118.655 118.700 0.312 0.000 2.216 240 N HA -0.104 4.659 4.740 0.039 0.000 0.183 240 N C 2.069 177.760 175.510 0.302 0.000 1.017 240 N CA 1.022 54.242 53.050 0.284 0.000 0.861 240 N CB -0.563 38.066 38.487 0.236 0.000 0.986 240 N HN 0.172 nan 8.380 nan 0.000 0.428 241 V N 1.683 121.744 119.914 0.245 0.000 2.358 241 V HA -0.173 3.970 4.120 0.039 0.000 0.246 241 V C 2.436 178.605 176.094 0.125 0.000 1.047 241 V CA 1.513 63.918 62.300 0.175 0.000 1.035 241 V CB -0.415 31.301 31.823 -0.178 0.000 0.658 241 V HN 0.366 nan 8.190 nan 0.000 0.452 242 E N 0.259 120.549 120.200 0.149 0.000 2.047 242 E HA -0.199 4.174 4.350 0.039 0.000 0.191 242 E C 2.269 178.997 176.600 0.213 0.000 0.987 242 E CA 1.308 57.808 56.400 0.166 0.000 0.799 242 E CB -0.185 29.701 29.700 0.310 0.000 0.752 242 E HN 0.535 nan 8.360 nan 0.000 0.449 243 A N 0.461 123.471 122.820 0.317 0.000 1.865 243 A HA -0.178 4.166 4.320 0.039 0.000 0.217 243 A C 2.407 180.057 177.584 0.109 0.000 1.191 243 A CA 2.198 54.371 52.037 0.226 0.000 0.623 243 A CB -1.096 18.083 19.000 0.299 0.000 0.826 243 A HN 0.355 nan 8.150 nan 0.000 0.444 244 T N 0.046 114.691 114.554 0.151 0.000 2.881 244 T HA -0.079 4.294 4.350 0.039 0.000 0.270 244 T C 2.150 176.866 174.700 0.027 0.000 1.068 244 T CA 1.530 63.701 62.100 0.119 0.000 1.131 244 T CB -0.240 68.743 68.868 0.191 0.000 0.871 244 T HN 0.467 nan 8.240 nan 0.000 0.479 245 S N 0.264 115.973 115.700 0.015 0.000 2.387 245 S HA -0.017 4.477 4.470 0.039 0.000 0.226 245 S C 1.677 176.170 174.600 -0.178 0.000 1.026 245 S CA 0.659 58.806 58.200 -0.089 0.000 0.972 245 S CB -0.366 62.747 63.200 -0.145 0.000 0.814 245 S HN 0.484 nan 8.310 nan 0.000 0.477 246 Y N 1.897 122.107 120.300 -0.150 0.000 2.242 246 Y HA -0.035 4.538 4.550 0.038 0.000 0.291 246 Y C 2.609 178.324 175.900 -0.309 0.000 1.137 246 Y CA 0.426 58.382 58.100 -0.239 0.000 1.181 246 Y CB -0.863 37.509 38.460 -0.147 0.000 0.989 246 Y HN 0.261 nan 8.280 nan 0.000 0.527 247 A N -0.433 122.264 122.820 -0.205 0.000 1.902 247 A HA -0.178 4.165 4.320 0.039 0.000 0.217 247 A C 2.192 179.651 177.584 -0.208 0.000 1.181 247 A CA 1.614 53.395 52.037 -0.427 0.000 0.623 247 A CB -1.057 17.011 19.000 -1.554 0.000 0.818 247 A HN 0.414 nan 8.150 nan 0.000 0.443 248 L N -0.223 120.913 121.223 -0.146 0.000 2.046 248 L HA -0.091 4.272 4.340 0.039 0.000 0.208 248 L C 2.220 179.053 176.870 -0.062 0.000 1.077 248 L CA 1.676 56.499 54.840 -0.028 0.000 0.747 248 L CB -0.563 41.498 42.059 0.003 0.000 0.896 248 L HN 0.390 nan 8.230 nan 0.000 0.432 249 L N -0.683 120.416 121.223 -0.208 0.000 2.131 249 L HA -0.174 4.189 4.340 0.039 0.000 0.210 249 L C 2.625 179.371 176.870 -0.206 0.000 1.092 249 L CA 1.082 55.717 54.840 -0.343 0.000 0.759 249 L CB -0.850 40.650 42.059 -0.930 0.000 0.903 249 L HN 0.397 nan 8.230 nan 0.000 0.435 250 A N 0.115 122.840 122.820 -0.159 0.000 1.873 250 A HA -0.136 4.207 4.320 0.039 0.000 0.215 250 A C 2.230 179.748 177.584 -0.110 0.000 1.186 250 A CA 1.226 53.208 52.037 -0.093 0.000 0.616 250 A CB -0.658 18.110 19.000 -0.387 0.000 0.823 250 A HN 0.326 nan 8.150 nan 0.000 0.442 251 L N -0.523 120.680 121.223 -0.033 0.000 2.042 251 L HA -0.205 4.158 4.340 0.039 0.000 0.210 251 L C 2.556 179.373 176.870 -0.089 0.000 1.076 251 L CA 1.133 55.973 54.840 0.001 0.000 0.749 251 L CB -0.572 41.561 42.059 0.124 0.000 0.893 251 L HN 0.377 nan 8.230 nan 0.000 0.432 252 L N -0.829 120.375 121.223 -0.032 0.000 2.083 252 L HA -0.225 4.138 4.340 0.039 0.000 0.209 252 L C 2.652 179.493 176.870 -0.048 0.000 1.083 252 L CA 0.914 55.740 54.840 -0.024 0.000 0.752 252 L CB -0.395 41.734 42.059 0.118 0.000 0.899 252 L HN 0.281 nan 8.230 nan 0.000 0.433 253 Q N 0.416 120.212 119.800 -0.006 0.000 2.167 253 Q HA -0.140 4.223 4.340 0.039 0.000 0.202 253 Q C 2.069 178.032 176.000 -0.062 0.000 0.970 253 Q CA 1.552 57.361 55.803 0.011 0.000 0.855 253 Q CB -0.134 28.645 28.738 0.068 0.000 0.911 253 Q HN 0.473 nan 8.270 nan 0.000 0.438 254 L N -0.219 120.935 121.223 -0.116 0.000 2.341 254 L HA 0.031 4.394 4.340 0.039 0.000 0.214 254 L C 0.384 177.143 176.870 -0.184 0.000 1.115 254 L CA 0.461 55.221 54.840 -0.134 0.000 0.820 254 L CB 0.016 41.994 42.059 -0.134 0.000 0.944 254 L HN 0.161 nan 8.230 nan 0.000 0.452 255 K N -0.266 119.928 120.400 -0.344 0.000 3.251 255 K HA -0.196 4.148 4.320 0.039 0.000 0.282 255 K C -0.143 176.023 176.600 -0.724 0.000 1.201 255 K CA 0.580 56.455 56.287 -0.686 0.000 0.827 255 K CB -1.691 30.689 32.500 -0.201 0.000 1.286 255 K HN 0.242 nan 8.250 nan 0.000 0.503 256 D N 0.541 120.642 120.400 -0.497 0.000 2.713 256 D HA 0.112 4.775 4.640 0.039 0.000 0.229 256 D C 0.625 176.854 176.300 -0.118 0.000 1.136 256 D CA -0.363 53.526 54.000 -0.184 0.000 1.010 256 D CB -0.402 40.383 40.800 -0.026 0.000 1.084 256 D HN 0.073 nan 8.370 nan 0.000 0.495 257 F N 0.353 120.399 119.950 0.159 0.000 2.722 257 F HA -0.006 4.544 4.527 0.038 0.000 0.298 257 F C 1.826 177.728 175.800 0.170 0.000 1.175 257 F CA 0.241 58.343 58.000 0.169 0.000 1.462 257 F CB -0.001 39.077 39.000 0.130 0.000 1.111 257 F HN 0.150 nan 8.300 nan 0.000 0.592 258 D N -1.045 119.527 120.400 0.287 0.000 2.213 258 D HA -0.089 4.574 4.640 0.039 0.000 0.205 258 D C 1.792 178.225 176.300 0.221 0.000 0.961 258 D CA 0.858 54.993 54.000 0.225 0.000 0.853 258 D CB -0.228 40.684 40.800 0.185 0.000 0.967 258 D HN 0.212 nan 8.370 nan 0.000 0.496 259 F N 0.085 120.107 119.950 0.120 0.000 2.664 259 F HA 0.046 4.597 4.527 0.039 0.000 0.296 259 F C 1.801 177.685 175.800 0.140 0.000 1.125 259 F CA 0.265 58.335 58.000 0.117 0.000 1.444 259 F CB 0.263 39.341 39.000 0.130 0.000 1.114 259 F HN -0.220 nan 8.300 nan 0.000 0.576 260 V N 1.617 121.744 119.914 0.356 0.000 2.270 260 V HA -0.205 3.938 4.120 0.039 0.000 0.245 260 V C -0.280 175.919 176.094 0.175 0.000 1.043 260 V CA 2.016 64.495 62.300 0.299 0.000 1.014 260 V CB -1.775 30.273 31.823 0.376 0.000 0.645 260 V HN 0.158 nan 8.190 nan 0.000 0.447 261 P HA -0.160 nan 4.420 nan 0.000 0.217 261 P C -1.382 175.940 177.300 0.036 0.000 1.158 261 P CA 2.202 65.356 63.100 0.089 0.000 0.887 261 P CB -1.189 30.572 31.700 0.102 0.000 0.792 262 P HA -0.096 nan 4.420 nan 0.000 0.217 262 P C 1.514 178.857 177.300 0.071 0.000 1.150 262 P CA 1.062 64.158 63.100 -0.008 0.000 0.832 262 P CB -0.416 31.205 31.700 -0.132 0.000 0.787 263 V N -0.480 119.498 119.914 0.107 0.000 2.307 263 V HA -0.186 3.957 4.120 0.039 0.000 0.245 263 V C 2.442 178.635 176.094 0.164 0.000 1.045 263 V CA 1.724 64.147 62.300 0.204 0.000 1.024 263 V CB -1.319 30.678 31.823 0.290 0.000 0.651 263 V HN -0.042 nan 8.190 nan 0.000 0.449 264 V N -0.270 119.649 119.914 0.009 0.000 2.343 264 V HA -0.261 3.883 4.120 0.039 0.000 0.247 264 V C 2.602 178.673 176.094 -0.039 0.000 1.051 264 V CA 2.088 64.305 62.300 -0.139 0.000 1.036 264 V CB -0.795 30.715 31.823 -0.522 0.000 0.654 264 V HN 0.430 nan 8.190 nan 0.000 0.451 265 R N -1.572 118.936 120.500 0.014 0.000 2.081 265 R HA -0.236 4.127 4.340 0.039 0.000 0.235 265 R C 2.140 178.481 176.300 0.068 0.000 1.131 265 R CA 2.247 58.369 56.100 0.036 0.000 0.960 265 R CB -0.375 29.953 30.300 0.047 0.000 0.856 265 R HN 0.678 nan 8.270 nan 0.000 0.436 266 W N 1.204 122.484 121.300 -0.033 0.000 2.355 266 W HA -0.183 4.500 4.660 0.038 0.000 0.309 266 W C 1.622 178.122 176.519 -0.032 0.000 1.206 266 W CA 1.393 58.723 57.345 -0.024 0.000 1.284 266 W CB -0.408 29.049 29.460 -0.006 0.000 1.145 266 W HN -0.002 nan 8.180 nan 0.000 0.502 267 L N 0.770 122.067 121.223 0.124 0.000 2.012 267 L HA -0.328 4.035 4.340 0.039 0.000 0.210 267 L C 2.375 179.109 176.870 -0.227 0.000 1.073 267 L CA 1.731 56.517 54.840 -0.089 0.000 0.748 267 L CB -1.143 40.938 42.059 0.036 0.000 0.891 267 L HN 0.063 nan 8.230 nan 0.000 0.431 268 N N 0.080 118.702 118.700 -0.130 0.000 2.120 268 N HA -0.189 4.574 4.740 0.039 0.000 0.188 268 N C 1.679 177.094 175.510 -0.157 0.000 1.024 268 N CA 1.233 54.223 53.050 -0.100 0.000 0.852 268 N CB -0.221 38.252 38.487 -0.023 0.000 1.003 268 N HN 0.424 nan 8.380 nan 0.000 0.424 269 E N 0.466 120.544 120.200 -0.204 0.000 2.333 269 E HA -0.130 4.243 4.350 0.039 0.000 0.198 269 E C 1.346 177.745 176.600 -0.335 0.000 1.007 269 E CA 0.527 56.790 56.400 -0.229 0.000 0.845 269 E CB 0.071 29.642 29.700 -0.216 0.000 0.766 269 E HN 0.342 nan 8.360 nan 0.000 0.507 270 Q N 0.158 119.667 119.800 -0.485 0.000 2.378 270 Q HA -0.004 4.359 4.340 0.039 0.000 0.205 270 Q C 0.163 175.956 176.000 -0.345 0.000 0.954 270 Q CA 0.308 55.819 55.803 -0.486 0.000 0.901 270 Q CB -0.022 28.331 28.738 -0.641 0.000 0.981 270 Q HN 0.237 nan 8.270 nan 0.000 0.483 271 R N 0.215 120.494 120.500 -0.368 0.000 3.251 271 R HA -0.235 4.128 4.340 0.039 0.000 0.249 271 R C -0.824 174.939 176.300 -0.895 0.000 0.949 271 R CA 0.288 56.031 56.100 -0.594 0.000 0.645 271 R CB -2.548 27.576 30.300 -0.293 0.000 1.065 271 R HN 0.186 nan 8.270 nan 0.000 0.452 272 Y N 0.526 120.341 120.300 -0.808 0.000 2.353 272 Y HA 0.233 4.805 4.550 0.038 0.000 0.340 272 Y C 0.024 175.623 175.900 -0.502 0.000 0.972 272 Y CA -1.062 56.707 58.100 -0.553 0.000 1.157 272 Y CB 0.503 38.765 38.460 -0.330 0.000 1.157 272 Y HN 0.129 nan 8.280 nan 0.000 0.495 273 Y N 4.165 124.234 120.300 -0.385 0.000 2.681 273 Y HA 0.430 5.003 4.550 0.038 0.000 0.267 273 Y C 1.204 177.094 175.900 -0.017 0.000 1.166 273 Y CA -0.518 57.565 58.100 -0.029 0.000 1.209 273 Y CB 0.064 38.591 38.460 0.112 0.000 1.161 273 Y HN 0.869 nan 8.280 nan 0.000 0.534 274 G N 0.280 108.723 108.800 -0.594 0.000 2.806 274 G HA2 0.256 4.239 3.960 0.039 0.000 0.236 274 G HA3 0.256 4.239 3.960 0.039 0.000 0.236 274 G C 0.166 175.127 174.900 0.103 0.000 1.387 274 G CA 0.041 45.015 45.100 -0.211 0.000 0.884 274 G HN 1.291 nan 8.290 nan 0.000 0.560 275 G N -1.980 106.937 108.800 0.195 0.000 2.705 275 G HA2 0.534 4.517 3.960 0.039 0.000 0.686 275 G HA3 0.534 4.517 3.960 0.039 0.000 0.686 275 G C 1.156 176.160 174.900 0.174 0.000 1.285 275 G CA 0.746 45.982 45.100 0.226 0.000 0.800 275 G HN 3.277 nan 8.290 nan 0.000 0.611 276 G N -0.460 108.441 108.800 0.169 0.000 2.663 276 G HA2 0.341 4.324 3.960 0.039 0.000 0.686 276 G HA3 0.341 4.324 3.960 0.039 0.000 0.686 276 G C -0.089 174.925 174.900 0.191 0.000 1.288 276 G CA 0.129 45.331 45.100 0.169 0.000 0.836 276 G HN 2.280 nan 8.290 nan 0.000 0.584 277 Y N 1.277 121.630 120.300 0.088 0.000 2.881 277 Y HA 0.278 4.852 4.550 0.039 0.000 0.335 277 Y C 1.735 177.691 175.900 0.092 0.000 1.263 277 Y CA 2.141 60.291 58.100 0.084 0.000 1.572 277 Y CB 0.345 38.845 38.460 0.066 0.000 1.237 277 Y HN 2.515 nan 8.280 nan 0.000 0.568 278 G N 3.150 111.663 108.800 -0.479 0.000 2.166 278 G HA2 -0.361 3.622 3.960 0.039 0.000 0.260 278 G HA3 -0.361 3.622 3.960 0.039 0.000 0.260 278 G C 0.859 175.749 174.900 -0.016 0.000 0.986 278 G CA 0.856 45.774 45.100 -0.302 0.000 0.683 278 G HN 1.292 nan 8.290 nan 0.000 0.527 279 S N -1.386 114.359 115.700 0.074 0.000 2.556 279 S HA 0.146 4.639 4.470 0.039 0.000 0.216 279 S C 1.997 176.728 174.600 0.217 0.000 0.970 279 S CA 1.326 59.654 58.200 0.213 0.000 0.912 279 S CB -0.029 63.346 63.200 0.291 0.000 0.790 279 S HN 0.443 nan 8.310 nan 0.000 0.504 280 T N 3.147 117.781 114.554 0.133 0.000 2.565 280 T HA -0.204 4.169 4.350 0.039 0.000 0.265 280 T C 1.887 176.735 174.700 0.246 0.000 1.082 280 T CA 1.999 64.200 62.100 0.168 0.000 1.173 280 T CB -0.504 68.393 68.868 0.049 0.000 0.864 280 T HN 0.343 nan 8.240 nan 0.000 0.425 281 Q N 0.734 120.643 119.800 0.182 0.000 2.084 281 Q HA 0.060 4.423 4.340 0.039 0.000 0.202 281 Q C 2.706 178.869 176.000 0.272 0.000 0.978 281 Q CA 1.659 57.620 55.803 0.263 0.000 0.844 281 Q CB -0.965 27.916 28.738 0.240 0.000 0.898 281 Q HN 0.619 nan 8.270 nan 0.000 0.426 282 A N 0.272 123.224 122.820 0.220 0.000 1.933 282 A HA -0.143 4.200 4.320 0.039 0.000 0.218 282 A C 2.318 180.073 177.584 0.284 0.000 1.175 282 A CA 1.936 54.068 52.037 0.158 0.000 0.628 282 A CB -0.699 18.294 19.000 -0.011 0.000 0.814 282 A HN 0.399 nan 8.150 nan 0.000 0.444 283 T N -1.035 113.765 114.554 0.410 0.000 2.701 283 T HA -0.083 4.290 4.350 0.039 0.000 0.263 283 T C 1.649 176.601 174.700 0.419 0.000 1.040 283 T CA 1.434 63.808 62.100 0.457 0.000 1.147 283 T CB -0.414 68.700 68.868 0.410 0.000 0.865 283 T HN 0.435 nan 8.240 nan 0.000 0.426 284 F N 1.572 121.682 119.950 0.266 0.000 2.095 284 F HA -0.145 4.405 4.527 0.039 0.000 0.298 284 F C 2.206 178.085 175.800 0.131 0.000 1.104 284 F CA 1.313 59.449 58.000 0.227 0.000 1.232 284 F CB -0.221 38.943 39.000 0.273 0.000 0.987 284 F HN -0.008 nan 8.300 nan 0.000 0.475 285 M N -0.616 119.134 119.600 0.251 0.000 2.099 285 M HA -0.123 4.380 4.480 0.039 0.000 0.262 285 M C 2.455 178.682 176.300 -0.122 0.000 1.067 285 M CA 1.156 56.443 55.300 -0.022 0.000 1.124 285 M CB -1.647 30.827 32.600 -0.209 0.000 1.353 285 M HN 0.188 nan 8.290 nan 0.000 0.410 286 V N 0.127 119.965 119.914 -0.125 0.000 2.332 286 V HA -0.268 3.875 4.120 0.039 0.000 0.248 286 V C 2.102 177.959 176.094 -0.395 0.000 1.055 286 V CA 1.893 64.023 62.300 -0.283 0.000 1.038 286 V CB -0.430 31.161 31.823 -0.387 0.000 0.651 286 V HN 0.261 nan 8.190 nan 0.000 0.450 287 F N -0.108 119.795 119.950 -0.078 0.000 2.512 287 F HA 0.027 4.577 4.527 0.038 0.000 0.296 287 F C 2.416 178.215 175.800 -0.001 0.000 1.110 287 F CA 1.462 59.387 58.000 -0.124 0.000 1.446 287 F CB -0.531 38.358 39.000 -0.185 0.000 1.092 287 F HN 0.235 nan 8.300 nan 0.000 0.554 288 Q N 0.531 120.331 119.800 0.000 0.000 2.083 288 Q HA -0.126 4.237 4.340 0.039 0.000 0.198 288 Q C 2.320 178.356 176.000 0.058 0.000 0.969 288 Q CA 1.490 57.264 55.803 -0.049 0.000 0.838 288 Q CB -0.161 28.423 28.738 -0.257 0.000 0.900 288 Q HN 0.319 nan 8.270 nan 0.000 0.436 289 A N 0.905 123.717 122.820 -0.013 0.000 1.873 289 A HA -0.115 4.229 4.320 0.039 0.000 0.215 289 A C 2.056 179.718 177.584 0.130 0.000 1.186 289 A CA 1.094 53.131 52.037 0.000 0.000 0.616 289 A CB -0.667 18.283 19.000 -0.083 0.000 0.823 289 A HN 0.449 nan 8.150 nan 0.000 0.442 290 L N -0.857 120.456 121.223 0.150 0.000 2.093 290 L HA -0.157 4.206 4.340 0.039 0.000 0.208 290 L C 3.091 180.249 176.870 0.479 0.000 1.085 290 L CA 0.923 55.950 54.840 0.312 0.000 0.755 290 L CB -0.556 41.643 42.059 0.234 0.000 0.904 290 L HN 0.453 nan 8.230 nan 0.000 0.435 291 A N -0.321 122.789 122.820 0.484 0.000 1.877 291 A HA -0.283 4.060 4.320 0.039 0.000 0.216 291 A C 2.204 179.906 177.584 0.197 0.000 1.186 291 A CA 1.827 54.061 52.037 0.327 0.000 0.620 291 A CB -0.521 18.688 19.000 0.347 0.000 0.822 291 A HN 0.366 nan 8.150 nan 0.000 0.443 292 Q N -1.424 118.511 119.800 0.224 0.000 2.084 292 Q HA -0.211 4.152 4.340 0.039 0.000 0.202 292 Q C 1.829 177.940 176.000 0.185 0.000 0.978 292 Q CA 2.269 58.178 55.803 0.177 0.000 0.844 292 Q CB -0.637 28.195 28.738 0.156 0.000 0.898 292 Q HN 0.746 nan 8.270 nan 0.000 0.426 293 Y N 0.456 120.831 120.300 0.126 0.000 2.097 293 Y HA -0.282 4.291 4.550 0.038 0.000 0.282 293 Y C 1.998 177.960 175.900 0.103 0.000 1.152 293 Y CA 2.198 60.381 58.100 0.138 0.000 1.136 293 Y CB -0.362 38.183 38.460 0.141 0.000 0.975 293 Y HN 0.158 nan 8.280 nan 0.000 0.498 294 Q N 0.794 120.544 119.800 -0.083 0.000 2.096 294 Q HA -0.238 4.125 4.340 0.039 0.000 0.204 294 Q C 2.324 178.208 176.000 -0.193 0.000 0.982 294 Q CA 2.040 57.712 55.803 -0.219 0.000 0.850 294 Q CB -0.474 28.213 28.738 -0.085 0.000 0.901 294 Q HN 0.581 nan 8.270 nan 0.000 0.422 295 K N 0.203 120.549 120.400 -0.090 0.000 2.025 295 K HA -0.148 4.195 4.320 0.039 0.000 0.207 295 K C 1.127 177.689 176.600 -0.062 0.000 1.049 295 K CA 1.576 57.824 56.287 -0.065 0.000 0.933 295 K CB 0.248 32.743 32.500 -0.009 0.000 0.714 295 K HN 0.081 nan 8.250 nan 0.000 0.438 296 D N 0.485 120.870 120.400 -0.025 0.000 2.355 296 D HA 0.046 4.709 4.640 0.039 0.000 0.233 296 D C 0.341 176.567 176.300 -0.124 0.000 0.997 296 D CA 0.659 54.669 54.000 0.016 0.000 0.920 296 D CB -0.797 40.120 40.800 0.194 0.000 1.063 296 D HN 0.268 nan 8.370 nan 0.000 0.465 297 A N 2.713 125.450 122.820 -0.138 0.000 2.622 297 A HA 0.042 4.385 4.320 0.039 0.000 0.236 297 A C -1.881 175.411 177.584 -0.487 0.000 1.003 297 A CA -0.250 51.564 52.037 -0.373 0.000 0.781 297 A CB -0.725 18.003 19.000 -0.453 0.000 0.902 297 A HN 0.047 nan 8.150 nan 0.000 0.496 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P CA 0.000 62.859 63.100 -0.402 0.000 0.800 298 P CB 0.000 31.448 31.700 -0.420 0.000 0.726