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 3hye_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.964 174.900 0.106 0.000 0.946 4 G CA 0.000 45.131 45.100 0.052 0.000 0.502 5 S N -0.671 115.094 115.700 0.108 0.000 2.441 5 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 5 S C 2.131 176.809 174.600 0.131 0.000 1.043 5 S CA 0.697 59.011 58.200 0.192 0.000 0.948 5 S CB -0.120 63.154 63.200 0.125 0.000 0.810 5 S HN 0.570 nan 8.310 nan 0.000 0.504 6 R N 1.990 122.513 120.500 0.038 0.000 2.178 6 R HA -0.243 4.097 4.340 -0.000 0.000 0.257 6 R C 2.378 178.635 176.300 -0.071 0.000 1.163 6 R CA 1.704 57.799 56.100 -0.007 0.000 0.981 6 R CB -0.355 29.932 30.300 -0.021 0.000 0.878 6 R HN 0.335 nan 8.270 nan 0.000 0.454 7 R N -0.363 120.025 120.500 -0.187 0.000 2.119 7 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 7 R C 1.337 177.366 176.300 -0.452 0.000 1.146 7 R CA 2.211 58.065 56.100 -0.410 0.000 0.962 7 R CB -0.311 29.555 30.300 -0.724 0.000 0.863 7 R HN 0.403 nan 8.270 nan 0.000 0.442 8 Y N -0.269 120.025 120.300 -0.010 0.000 2.466 8 Y HA 0.155 4.705 4.550 -0.000 0.000 0.272 8 Y C 0.100 175.992 175.900 -0.013 0.000 1.169 8 Y CA -0.585 57.508 58.100 -0.011 0.000 1.285 8 Y CB 0.025 38.480 38.460 -0.010 0.000 1.078 8 Y HN 0.006 nan 8.280 nan 0.000 0.523 9 D N -0.074 120.373 120.400 0.078 0.000 2.339 9 D HA 0.065 4.705 4.640 -0.000 0.000 0.256 9 D C 0.820 177.131 176.300 0.017 0.000 1.214 9 D CA 0.326 54.354 54.000 0.047 0.000 0.877 9 D CB 1.345 42.161 40.800 0.027 0.000 1.111 9 D HN 0.007 nan 8.370 nan 0.000 0.478 10 S N 3.177 118.888 115.700 0.018 0.000 2.453 10 S HA -0.040 4.429 4.470 -0.000 0.000 0.231 10 S C 0.287 174.877 174.600 -0.016 0.000 1.005 10 S CA 0.069 58.268 58.200 -0.002 0.000 0.949 10 S CB -0.187 63.017 63.200 0.007 0.000 0.774 10 S HN 0.650 nan 8.310 nan 0.000 0.510 11 R N 0.920 121.416 120.500 -0.008 0.000 3.076 11 R HA -0.116 4.224 4.340 -0.000 0.000 0.261 11 R C 0.730 177.024 176.300 -0.011 0.000 0.930 11 R CA 0.685 56.779 56.100 -0.010 0.000 0.649 11 R CB -2.542 27.753 30.300 -0.008 0.000 1.350 11 R HN 0.566 nan 8.270 nan 0.000 0.453 12 T N -3.443 111.103 114.554 -0.013 0.000 3.098 12 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 12 T C 1.019 175.699 174.700 -0.033 0.000 1.145 12 T CA 1.071 63.163 62.100 -0.014 0.000 1.092 12 T CB -0.043 68.818 68.868 -0.013 0.000 0.908 12 T HN 0.601 nan 8.240 nan 0.000 0.526 13 T N -2.370 112.154 114.554 -0.049 0.000 2.930 13 T HA 0.645 4.995 4.350 -0.000 0.000 0.290 13 T C -0.490 174.126 174.700 -0.139 0.000 1.052 13 T CA -0.738 61.299 62.100 -0.104 0.000 1.017 13 T CB 2.205 71.003 68.868 -0.116 0.000 1.137 13 T HN 0.217 nan 8.240 nan 0.000 0.511 14 Y N -1.108 119.074 120.300 -0.198 0.000 2.917 14 Y HA 0.124 4.674 4.550 0.000 0.000 0.464 14 Y C -1.060 174.707 175.900 -0.223 0.000 1.230 14 Y CA -0.494 57.515 58.100 -0.152 0.000 2.391 14 Y CB -1.112 37.296 38.460 -0.088 0.000 1.369 14 Y HN 0.865 nan 8.280 nan 0.000 0.632 15 F N -0.140 119.824 119.950 0.024 0.000 2.654 15 F HA 0.566 5.093 4.527 -0.000 0.000 0.308 15 F C -0.107 175.637 175.800 -0.093 0.000 1.108 15 F CA -0.558 57.400 58.000 -0.070 0.000 0.957 15 F CB 1.883 40.853 39.000 -0.051 0.000 1.309 15 F HN 0.303 nan 8.300 nan 0.000 0.446 16 S N 1.034 116.677 115.700 -0.095 0.000 2.669 16 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 16 S C -2.266 172.327 174.600 -0.011 0.000 1.225 16 S CA -1.157 56.907 58.200 -0.227 0.000 0.991 16 S CB 1.694 64.526 63.200 -0.614 0.000 0.987 16 S HN 0.370 nan 8.310 nan 0.000 0.552 17 P HA -0.036 nan 4.420 nan 0.000 0.221 17 P C 0.465 177.748 177.300 -0.029 0.000 1.145 17 P CA 1.090 64.202 63.100 0.021 0.000 0.795 17 P CB -0.015 31.711 31.700 0.045 0.000 0.775 18 E N -2.030 118.141 120.200 -0.049 0.000 2.489 18 E HA 0.198 4.548 4.350 -0.000 0.000 0.193 18 E C 1.637 178.178 176.600 -0.098 0.000 1.057 18 E CA 0.699 57.060 56.400 -0.064 0.000 0.866 18 E CB -0.687 28.983 29.700 -0.050 0.000 0.916 18 E HN 0.138 nan 8.360 nan 0.000 0.500 19 G N 0.485 109.216 108.800 -0.115 0.000 2.267 19 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.257 19 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.257 19 G C 0.743 175.657 174.900 0.023 0.000 0.998 19 G CA 0.102 45.091 45.100 -0.185 0.000 0.620 19 G HN 0.619 nan 8.290 nan 0.000 0.529 20 A N 0.136 122.960 122.820 0.006 0.000 2.552 20 A HA 0.562 4.882 4.320 -0.000 0.000 0.241 20 A C 1.700 179.290 177.584 0.011 0.000 1.103 20 A CA 0.779 52.822 52.037 0.010 0.000 0.789 20 A CB 0.046 19.055 19.000 0.015 0.000 1.050 20 A HN 1.275 nan 8.150 nan 0.000 0.515 21 V N 0.295 120.167 119.914 -0.070 0.000 4.156 21 V HA -0.211 3.909 4.120 -0.000 0.000 0.266 21 V C 1.766 177.933 176.094 0.121 0.000 0.846 21 V CA 1.700 63.967 62.300 -0.056 0.000 0.872 21 V CB -1.210 30.498 31.823 -0.191 0.000 1.145 21 V HN 0.930 nan 8.190 nan 0.000 0.401 22 Y N -0.141 119.998 120.300 -0.269 0.000 2.066 22 Y HA -0.388 4.162 4.550 -0.000 0.000 0.235 22 Y C 2.680 178.115 175.900 -0.775 0.000 1.262 22 Y CA 2.553 60.298 58.100 -0.592 0.000 1.032 22 Y CB -1.042 37.151 38.460 -0.445 0.000 0.832 22 Y HN 0.418 nan 8.280 nan 0.000 0.520 23 Q N -0.255 119.412 119.800 -0.222 0.000 2.152 23 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 23 Q C 2.515 178.469 176.000 -0.078 0.000 0.985 23 Q CA 1.709 57.439 55.803 -0.122 0.000 0.863 23 Q CB -0.986 27.735 28.738 -0.029 0.000 0.904 23 Q HN 0.489 nan 8.270 nan 0.000 0.422 24 V N 1.549 121.410 119.914 -0.090 0.000 2.295 24 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 24 V C 2.270 178.354 176.094 -0.017 0.000 1.049 24 V CA 1.779 64.057 62.300 -0.036 0.000 1.024 24 V CB -0.482 31.320 31.823 -0.035 0.000 0.648 24 V HN 0.302 nan 8.190 nan 0.000 0.447 25 E N -0.308 119.850 120.200 -0.070 0.000 2.085 25 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 25 E C 2.191 178.902 176.600 0.185 0.000 0.994 25 E CA 1.528 57.937 56.400 0.014 0.000 0.801 25 E CB -0.434 29.247 29.700 -0.032 0.000 0.743 25 E HN 0.687 nan 8.360 nan 0.000 0.453 26 Y N 0.492 120.828 120.300 0.060 0.000 2.314 26 Y HA 0.049 4.599 4.550 -0.000 0.000 0.293 26 Y C 2.429 178.351 175.900 0.037 0.000 1.129 26 Y CA 0.198 58.331 58.100 0.056 0.000 1.201 26 Y CB -1.243 37.255 38.460 0.065 0.000 0.999 26 Y HN 0.001 nan 8.280 nan 0.000 0.541 27 A N 0.197 123.120 122.820 0.171 0.000 1.898 27 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 27 A C 2.369 179.990 177.584 0.062 0.000 1.181 27 A CA 1.236 53.328 52.037 0.092 0.000 0.620 27 A CB -1.079 17.953 19.000 0.053 0.000 0.819 27 A HN 0.423 nan 8.150 nan 0.000 0.442 28 L N -0.800 120.457 121.223 0.057 0.000 2.046 28 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 28 L C 2.665 179.538 176.870 0.005 0.000 1.077 28 L CA 1.768 56.621 54.840 0.021 0.000 0.747 28 L CB -0.414 41.659 42.059 0.023 0.000 0.896 28 L HN 0.497 nan 8.230 nan 0.000 0.432 29 E N -0.238 119.993 120.200 0.053 0.000 2.118 29 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 29 E C 2.285 178.893 176.600 0.014 0.000 0.992 29 E CA 1.674 58.090 56.400 0.026 0.000 0.804 29 E CB -0.156 29.611 29.700 0.111 0.000 0.741 29 E HN 0.263 nan 8.360 nan 0.000 0.458 30 S N -0.730 115.022 115.700 0.087 0.000 2.356 30 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 30 S C 1.866 176.499 174.600 0.056 0.000 1.032 30 S CA 1.219 59.497 58.200 0.129 0.000 1.005 30 S CB -0.319 62.934 63.200 0.087 0.000 0.867 30 S HN 0.335 nan 8.310 nan 0.000 0.449 31 I N 2.689 123.252 120.570 -0.012 0.000 2.264 31 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 31 I C 2.654 178.712 176.117 -0.099 0.000 1.111 31 I CA 1.745 63.014 61.300 -0.051 0.000 1.382 31 I CB -1.962 35.999 38.000 -0.064 0.000 1.060 31 I HN 0.541 nan 8.210 nan 0.000 0.418 32 S N 0.143 115.731 115.700 -0.187 0.000 2.528 32 S HA -0.179 4.291 4.470 -0.000 0.000 0.244 32 S C 1.495 175.869 174.600 -0.376 0.000 0.982 32 S CA 0.971 58.995 58.200 -0.294 0.000 0.953 32 S CB -0.663 62.314 63.200 -0.371 0.000 0.754 32 S HN 0.524 nan 8.310 nan 0.000 0.529 33 H N 0.435 119.492 119.070 -0.021 0.000 2.652 33 H HA 0.567 5.123 4.556 -0.000 0.000 0.274 33 H C 0.897 176.210 175.328 -0.024 0.000 1.021 33 H CA 0.225 56.260 56.048 -0.021 0.000 1.187 33 H CB -0.018 29.733 29.762 -0.018 0.000 1.505 33 H HN 0.552 nan 8.280 nan 0.000 0.530 34 A N 0.877 123.718 122.820 0.035 0.000 2.286 34 A HA 0.518 4.838 4.320 -0.000 0.000 0.286 34 A C 1.000 178.579 177.584 -0.008 0.000 1.097 34 A CA 0.051 52.094 52.037 0.011 0.000 0.821 34 A CB 0.172 19.162 19.000 -0.018 0.000 1.076 34 A HN 0.307 nan 8.150 nan 0.000 0.490 35 G N 0.731 109.526 108.800 -0.008 0.000 2.391 35 G HA2 0.382 4.342 3.960 -0.000 0.000 0.234 35 G HA3 0.382 4.342 3.960 -0.000 0.000 0.234 35 G C 0.262 175.143 174.900 -0.032 0.000 1.284 35 G CA 0.275 45.366 45.100 -0.016 0.000 0.873 35 G HN 0.762 nan 8.290 nan 0.000 0.549 36 T N 1.093 115.626 114.554 -0.035 0.000 2.901 36 T HA 0.483 4.833 4.350 -0.000 0.000 0.301 36 T C 0.558 175.224 174.700 -0.057 0.000 1.012 36 T CA 0.661 62.731 62.100 -0.050 0.000 1.135 36 T CB 1.236 70.077 68.868 -0.046 0.000 0.936 36 T HN 0.923 nan 8.240 nan 0.000 0.539 37 A N 3.530 126.306 122.820 -0.075 0.000 2.371 37 A HA 0.818 5.138 4.320 -0.000 0.000 0.311 37 A C -0.673 176.846 177.584 -0.108 0.000 1.068 37 A CA -0.774 51.211 52.037 -0.087 0.000 0.744 37 A CB 0.927 19.880 19.000 -0.080 0.000 1.239 37 A HN 0.823 nan 8.150 nan 0.000 0.435 38 I N 1.144 121.639 120.570 -0.125 0.000 2.689 38 I HA 0.644 4.814 4.170 -0.000 0.000 0.299 38 I C 0.400 176.426 176.117 -0.151 0.000 1.059 38 I CA -0.744 60.476 61.300 -0.134 0.000 1.055 38 I CB 2.716 40.651 38.000 -0.109 0.000 1.243 38 I HN 0.756 nan 8.210 nan 0.000 0.425 39 G N 6.070 114.791 108.800 -0.132 0.000 2.666 39 G HA2 0.772 4.732 3.960 -0.000 0.000 0.303 39 G HA3 0.772 4.732 3.960 -0.000 0.000 0.303 39 G C -1.185 173.665 174.900 -0.083 0.000 1.412 39 G CA -0.292 44.745 45.100 -0.105 0.000 0.979 39 G HN 0.433 nan 8.290 nan 0.000 0.507 40 I N 2.990 123.525 120.570 -0.059 0.000 2.478 40 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 40 I C -0.247 175.889 176.117 0.032 0.000 1.042 40 I CA -0.708 60.589 61.300 -0.004 0.000 1.067 40 I CB 2.369 40.401 38.000 0.053 0.000 1.233 40 I HN 0.241 nan 8.210 nan 0.000 0.431 41 M N 6.116 125.755 119.600 0.064 0.000 2.113 41 M HA 0.651 5.131 4.480 -0.000 0.000 0.352 41 M C -0.643 175.753 176.300 0.161 0.000 1.170 41 M CA -0.130 55.218 55.300 0.080 0.000 1.053 41 M CB 1.336 33.980 32.600 0.074 0.000 1.601 41 M HN 0.759 nan 8.290 nan 0.000 0.459 42 A N 3.237 126.080 122.820 0.038 0.000 2.282 42 A HA 0.621 4.941 4.320 -0.000 0.000 0.324 42 A C 0.878 178.458 177.584 -0.006 0.000 1.119 42 A CA -0.037 52.015 52.037 0.024 0.000 0.880 42 A CB 0.617 19.599 19.000 -0.029 0.000 1.294 42 A HN 0.927 nan 8.150 nan 0.000 0.493 43 S N -0.141 115.570 115.700 0.018 0.000 2.402 43 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 43 S C 0.558 175.205 174.600 0.080 0.000 1.021 43 S CA 1.480 59.722 58.200 0.071 0.000 0.974 43 S CB -0.310 62.925 63.200 0.059 0.000 0.800 43 S HN 0.778 nan 8.310 nan 0.000 0.484 44 D N 0.315 120.697 120.400 -0.030 0.000 2.559 44 D HA 0.496 5.136 4.640 -0.000 0.000 0.234 44 D C 0.665 176.767 176.300 -0.329 0.000 1.226 44 D CA 0.121 54.104 54.000 -0.029 0.000 0.830 44 D CB 0.187 41.001 40.800 0.024 0.000 1.028 44 D HN 0.557 nan 8.370 nan 0.000 0.492 45 G N -0.395 107.898 108.800 -0.845 0.000 2.343 45 G HA2 0.360 4.320 3.960 -0.000 0.000 0.289 45 G HA3 0.360 4.320 3.960 -0.000 0.000 0.289 45 G C -1.951 172.581 174.900 -0.613 0.000 1.295 45 G CA -0.966 43.537 45.100 -0.995 0.000 0.869 45 G HN 0.112 nan 8.290 nan 0.000 0.522 46 I N -0.474 119.919 120.570 -0.295 0.000 2.769 46 I HA 0.595 4.765 4.170 -0.000 0.000 0.298 46 I C -0.568 175.509 176.117 -0.068 0.000 1.128 46 I CA -1.241 59.994 61.300 -0.107 0.000 1.031 46 I CB 2.465 40.470 38.000 0.008 0.000 1.235 46 I HN 0.352 nan 8.210 nan 0.000 0.423 47 V N 5.940 125.804 119.914 -0.084 0.000 2.604 47 V HA 0.523 4.643 4.120 -0.000 0.000 0.305 47 V C -0.438 175.496 176.094 -0.266 0.000 1.043 47 V CA -0.543 61.649 62.300 -0.180 0.000 0.888 47 V CB 2.189 33.925 31.823 -0.146 0.000 0.995 47 V HN 0.438 nan 8.190 nan 0.000 0.429 48 L N 4.091 125.062 121.223 -0.420 0.000 2.349 48 L HA 0.894 5.234 4.340 -0.000 0.000 0.278 48 L C -0.128 176.322 176.870 -0.699 0.000 0.996 48 L CA -0.461 54.144 54.840 -0.393 0.000 0.825 48 L CB 1.893 43.809 42.059 -0.239 0.000 1.243 48 L HN 0.778 nan 8.230 nan 0.000 0.412 49 A N 3.109 125.587 122.820 -0.569 0.000 2.414 49 A HA 0.979 5.299 4.320 -0.000 0.000 0.306 49 A C -1.077 176.375 177.584 -0.219 0.000 1.054 49 A CA -0.400 51.301 52.037 -0.561 0.000 0.724 49 A CB 1.993 20.702 19.000 -0.486 0.000 1.267 49 A HN 0.753 nan 8.150 nan 0.000 0.418 50 A N 1.146 123.898 122.820 -0.114 0.000 2.520 50 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 50 A C -0.836 176.737 177.584 -0.018 0.000 1.051 50 A CA -0.412 51.588 52.037 -0.063 0.000 0.690 50 A CB 1.177 20.135 19.000 -0.069 0.000 1.281 50 A HN 0.854 nan 8.150 nan 0.000 0.402 51 E N 1.358 121.547 120.200 -0.018 0.000 2.146 51 E HA 0.354 4.704 4.350 -0.000 0.000 0.282 51 E C -0.414 176.177 176.600 -0.016 0.000 0.989 51 E CA -0.575 55.819 56.400 -0.009 0.000 0.799 51 E CB 0.602 30.297 29.700 -0.008 0.000 1.088 51 E HN 0.542 nan 8.360 nan 0.000 0.397 52 R N 3.714 124.203 120.500 -0.019 0.000 2.343 52 R HA 0.058 4.398 4.340 -0.000 0.000 0.326 52 R C 0.162 176.451 176.300 -0.019 0.000 1.055 52 R CA 0.015 56.102 56.100 -0.023 0.000 0.961 52 R CB 0.514 30.794 30.300 -0.034 0.000 0.978 52 R HN 0.319 nan 8.270 nan 0.000 0.443 53 K N 3.314 123.706 120.400 -0.013 0.000 2.368 53 K HA 0.090 4.410 4.320 -0.000 0.000 0.282 53 K C -0.542 176.051 176.600 -0.011 0.000 1.035 53 K CA -0.216 56.066 56.287 -0.008 0.000 0.973 53 K CB 0.609 33.108 32.500 -0.001 0.000 0.957 53 K HN 0.319 nan 8.250 nan 0.000 0.474 54 V N 1.910 121.816 119.914 -0.012 0.000 3.584 54 V HA -0.263 3.857 4.120 -0.000 0.000 0.512 54 V C -0.450 175.632 176.094 -0.021 0.000 0.682 54 V CA 1.240 63.532 62.300 -0.015 0.000 2.064 54 V CB -1.391 30.426 31.823 -0.011 0.000 2.486 54 V HN 1.140 nan 8.190 nan 0.000 0.511 55 T N 1.563 116.102 114.554 -0.024 0.000 2.840 55 T HA 0.821 5.171 4.350 -0.000 0.000 0.317 55 T C -0.665 174.019 174.700 -0.028 0.000 1.401 55 T CA -0.112 61.969 62.100 -0.032 0.000 1.028 55 T CB 2.111 70.950 68.868 -0.049 0.000 1.317 55 T HN 1.701 nan 8.240 nan 0.000 0.495 56 S N -0.776 114.906 115.700 -0.029 0.000 2.661 56 S HA 0.586 5.056 4.470 -0.000 0.000 0.285 56 S C 1.070 175.655 174.600 -0.025 0.000 1.138 56 S CA -0.248 57.939 58.200 -0.022 0.000 0.855 56 S CB 1.453 64.644 63.200 -0.015 0.000 1.136 56 S HN 0.784 nan 8.310 nan 0.000 0.484 57 T N 2.537 117.081 114.554 -0.017 0.000 2.821 57 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 57 T C 1.391 176.085 174.700 -0.010 0.000 1.046 57 T CA 1.168 63.260 62.100 -0.013 0.000 1.139 57 T CB -0.262 68.603 68.868 -0.004 0.000 0.871 57 T HN 0.386 nan 8.240 nan 0.000 0.454 58 L N 0.349 121.567 121.223 -0.008 0.000 2.478 58 L HA 0.309 4.649 4.340 -0.000 0.000 0.223 58 L C 0.662 177.528 176.870 -0.006 0.000 1.140 58 L CA 0.093 54.930 54.840 -0.004 0.000 0.842 58 L CB -1.415 40.643 42.059 -0.002 0.000 0.953 58 L HN 0.268 nan 8.230 nan 0.000 0.452 59 L N 0.874 122.089 121.223 -0.013 0.000 2.499 59 L HA 0.057 4.397 4.340 -0.000 0.000 0.273 59 L C 0.524 177.386 176.870 -0.014 0.000 1.195 59 L CA 0.142 54.974 54.840 -0.015 0.000 0.882 59 L CB 0.180 42.224 42.059 -0.024 0.000 1.133 59 L HN 0.073 nan 8.230 nan 0.000 0.483 60 E N 3.438 123.634 120.200 -0.006 0.000 2.166 60 E HA 0.042 4.392 4.350 -0.000 0.000 0.279 60 E C 0.380 176.976 176.600 -0.006 0.000 1.095 60 E CA 0.543 56.943 56.400 -0.000 0.000 0.888 60 E CB 0.778 30.482 29.700 0.007 0.000 1.041 60 E HN 0.707 nan 8.360 nan 0.000 0.414 61 Q N 3.093 122.887 119.800 -0.009 0.000 2.376 61 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 61 Q C -0.080 175.925 176.000 0.009 0.000 0.921 61 Q CA 0.489 56.282 55.803 -0.016 0.000 0.911 61 Q CB 0.418 29.126 28.738 -0.050 0.000 1.032 61 Q HN 0.565 nan 8.270 nan 0.000 0.510 62 D N 0.863 121.277 120.400 0.024 0.000 2.370 62 D HA 0.022 4.662 4.640 -0.000 0.000 0.256 62 D C -0.231 176.084 176.300 0.024 0.000 1.197 62 D CA 0.281 54.302 54.000 0.034 0.000 0.922 62 D CB -0.122 40.702 40.800 0.039 0.000 0.911 62 D HN 0.060 nan 8.370 nan 0.000 0.517 63 S N -0.825 114.874 115.700 -0.001 0.000 3.535 63 S HA -0.195 4.275 4.470 -0.000 0.000 0.851 63 S C -0.398 174.176 174.600 -0.042 0.000 1.248 63 S CA 0.565 58.757 58.200 -0.013 0.000 0.856 63 S CB -0.163 63.027 63.200 -0.016 0.000 0.517 63 S HN 0.274 nan 8.310 nan 0.000 0.312 64 T N 2.869 117.383 114.554 -0.067 0.000 4.054 64 T HA 0.422 4.772 4.350 -0.000 0.000 0.353 64 T C 0.082 174.685 174.700 -0.162 0.000 0.979 64 T CA -0.035 61.958 62.100 -0.177 0.000 1.047 64 T CB 1.068 69.772 68.868 -0.273 0.000 1.121 64 T HN 0.768 nan 8.240 nan 0.000 0.469 65 E N 1.231 121.354 120.200 -0.128 0.000 2.639 65 E HA 0.317 4.667 4.350 -0.000 0.000 0.225 65 E C 0.879 177.524 176.600 0.076 0.000 0.921 65 E CA -0.445 55.973 56.400 0.031 0.000 1.184 65 E CB 0.548 30.269 29.700 0.035 0.000 1.160 65 E HN 0.374 nan 8.360 nan 0.000 0.547 66 K N -0.052 120.304 120.400 -0.073 0.000 2.548 66 K HA 0.250 4.570 4.320 -0.000 0.000 0.209 66 K C -0.455 176.128 176.600 -0.027 0.000 1.420 66 K CA -0.238 56.055 56.287 0.010 0.000 0.985 66 K CB 1.113 33.602 32.500 -0.018 0.000 1.249 66 K HN -0.068 nan 8.250 nan 0.000 0.557 67 L N 1.757 122.836 121.223 -0.241 0.000 2.298 67 L HA 0.393 4.733 4.340 -0.000 0.000 0.284 67 L C -1.234 175.413 176.870 -0.370 0.000 1.013 67 L CA -0.495 54.232 54.840 -0.189 0.000 0.824 67 L CB 0.615 42.586 42.059 -0.147 0.000 1.221 67 L HN 0.001 nan 8.230 nan 0.000 0.418 68 Y N 1.920 122.218 120.300 -0.004 0.000 2.425 68 Y HA 0.446 4.996 4.550 -0.000 0.000 0.344 68 Y C 0.160 176.050 175.900 -0.017 0.000 0.969 68 Y CA -0.879 57.219 58.100 -0.004 0.000 1.052 68 Y CB 2.081 40.542 38.460 0.002 0.000 1.215 68 Y HN 0.370 nan 8.280 nan 0.000 0.451 69 K N 3.193 123.679 120.400 0.143 0.000 2.258 69 K HA 0.361 4.681 4.320 -0.000 0.000 0.284 69 K C -0.016 176.629 176.600 0.075 0.000 1.051 69 K CA -0.032 56.303 56.287 0.080 0.000 0.923 69 K CB 0.492 33.025 32.500 0.055 0.000 1.046 69 K HN 0.840 nan 8.250 nan 0.000 0.474 70 L N 2.607 123.857 121.223 0.045 0.000 2.316 70 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 70 L C 1.036 177.918 176.870 0.020 0.000 1.070 70 L CA 0.310 55.160 54.840 0.017 0.000 0.820 70 L CB 0.039 42.094 42.059 -0.006 0.000 0.992 70 L HN 0.714 nan 8.230 nan 0.000 0.466 71 N N -1.572 117.145 118.700 0.029 0.000 3.229 71 N HA 0.121 4.861 4.740 -0.000 0.000 0.315 71 N C -0.534 175.001 175.510 0.042 0.000 1.520 71 N CA -0.638 52.429 53.050 0.030 0.000 0.769 71 N CB 1.848 40.348 38.487 0.022 0.000 1.766 71 N HN -0.199 nan 8.380 nan 0.000 0.618 72 D N 0.050 120.480 120.400 0.048 0.000 2.349 72 D HA 0.103 4.743 4.640 -0.000 0.000 0.215 72 D C 0.119 176.459 176.300 0.066 0.000 1.016 72 D CA 0.990 55.024 54.000 0.056 0.000 0.870 72 D CB 0.402 41.240 40.800 0.064 0.000 0.917 72 D HN 0.341 nan 8.370 nan 0.000 0.524 73 K N -0.425 120.020 120.400 0.075 0.000 2.438 73 K HA 0.310 4.630 4.320 -0.000 0.000 0.206 73 K C 0.209 176.879 176.600 0.118 0.000 1.081 73 K CA 0.065 56.418 56.287 0.110 0.000 1.053 73 K CB 2.039 34.622 32.500 0.138 0.000 0.908 73 K HN -0.018 nan 8.250 nan 0.000 0.556 74 I N 0.937 121.557 120.570 0.084 0.000 2.619 74 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 74 I C -1.108 175.054 176.117 0.075 0.000 1.100 74 I CA -1.027 60.327 61.300 0.090 0.000 1.043 74 I CB 2.209 40.246 38.000 0.062 0.000 1.239 74 I HN -0.100 nan 8.210 nan 0.000 0.420 75 A N 4.888 127.760 122.820 0.087 0.000 2.566 75 A HA 0.941 5.261 4.320 -0.000 0.000 0.292 75 A C -1.155 176.456 177.584 0.045 0.000 1.112 75 A CA -0.650 51.421 52.037 0.057 0.000 0.707 75 A CB 2.159 21.182 19.000 0.038 0.000 1.302 75 A HN 0.671 nan 8.150 nan 0.000 0.409 76 V N -2.401 117.517 119.914 0.007 0.000 2.962 76 V HA 0.975 5.095 4.120 -0.000 0.000 0.313 76 V C -0.090 176.027 176.094 0.038 0.000 1.099 76 V CA -0.421 61.845 62.300 -0.057 0.000 0.971 76 V CB 1.331 32.978 31.823 -0.294 0.000 1.028 76 V HN 2.097 nan 8.190 nan 0.000 0.430 77 A N 2.552 125.389 122.820 0.027 0.000 2.318 77 A HA 0.873 5.193 4.320 -0.000 0.000 0.324 77 A C -0.560 177.084 177.584 0.101 0.000 1.170 77 A CA -0.691 51.369 52.037 0.038 0.000 0.810 77 A CB 1.491 20.467 19.000 -0.039 0.000 1.198 77 A HN 1.289 nan 8.150 nan 0.000 0.484 78 V N 1.267 121.251 119.914 0.117 0.000 2.483 78 V HA 0.727 4.847 4.120 -0.000 0.000 0.295 78 V C 0.371 176.436 176.094 -0.049 0.000 1.035 78 V CA -0.061 62.261 62.300 0.038 0.000 0.896 78 V CB 1.532 33.430 31.823 0.124 0.000 0.986 78 V HN 1.232 nan 8.190 nan 0.000 0.447 79 A N 3.280 126.016 122.820 -0.140 0.000 2.411 79 A HA 0.945 5.265 4.320 -0.000 0.000 0.285 79 A C 0.155 177.657 177.584 -0.137 0.000 1.129 79 A CA 0.259 52.230 52.037 -0.110 0.000 0.736 79 A CB 1.113 20.050 19.000 -0.105 0.000 1.186 79 A HN 1.752 nan 8.150 nan 0.000 0.445 80 G N 0.707 109.454 108.800 -0.089 0.000 2.260 80 G HA2 0.306 4.266 3.960 -0.000 0.000 0.250 80 G HA3 0.306 4.266 3.960 -0.000 0.000 0.250 80 G C -1.341 173.530 174.900 -0.049 0.000 1.340 80 G CA -0.972 44.082 45.100 -0.076 0.000 1.056 80 G HN 0.841 nan 8.290 nan 0.000 0.471 81 L N 2.331 123.529 121.223 -0.042 0.000 2.500 81 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 81 L C 2.209 179.068 176.870 -0.018 0.000 1.149 81 L CA 0.996 55.826 54.840 -0.016 0.000 0.897 81 L CB -0.314 41.743 42.059 -0.003 0.000 1.178 81 L HN 0.778 nan 8.230 nan 0.000 0.473 82 T N 2.759 117.316 114.554 0.006 0.000 2.684 82 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 82 T C 1.881 176.586 174.700 0.008 0.000 1.036 82 T CA 1.801 63.916 62.100 0.025 0.000 1.148 82 T CB 0.135 69.042 68.868 0.065 0.000 0.863 82 T HN 0.743 nan 8.240 nan 0.000 0.436 83 A N 1.914 124.745 122.820 0.018 0.000 1.908 83 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 83 A C 2.088 179.694 177.584 0.037 0.000 1.181 83 A CA 1.992 54.042 52.037 0.022 0.000 0.627 83 A CB -0.747 18.268 19.000 0.026 0.000 0.818 83 A HN 0.385 nan 8.150 nan 0.000 0.445 84 D N -0.028 120.407 120.400 0.057 0.000 2.117 84 D HA -0.008 4.632 4.640 -0.000 0.000 0.197 84 D C 2.232 178.571 176.300 0.065 0.000 0.987 84 D CA 1.469 55.566 54.000 0.160 0.000 0.829 84 D CB -0.419 40.500 40.800 0.199 0.000 0.961 84 D HN 0.428 nan 8.370 nan 0.000 0.460 85 A N 1.126 123.927 122.820 -0.031 0.000 1.883 85 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 85 A C 2.039 179.585 177.584 -0.063 0.000 1.186 85 A CA 1.515 53.518 52.037 -0.057 0.000 0.624 85 A CB -0.573 18.368 19.000 -0.098 0.000 0.822 85 A HN 0.173 nan 8.150 nan 0.000 0.444 86 E N -0.392 119.730 120.200 -0.130 0.000 2.130 86 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 86 E C 1.960 178.506 176.600 -0.091 0.000 0.998 86 E CA 1.209 57.506 56.400 -0.171 0.000 0.806 86 E CB -0.318 29.315 29.700 -0.112 0.000 0.738 86 E HN 0.550 nan 8.360 nan 0.000 0.459 87 I N 1.110 121.661 120.570 -0.032 0.000 2.127 87 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 87 I C 2.520 178.584 176.117 -0.088 0.000 1.075 87 I CA 1.316 62.612 61.300 -0.008 0.000 1.334 87 I CB -1.092 36.977 38.000 0.114 0.000 1.040 87 I HN 0.160 nan 8.210 nan 0.000 0.405 88 L N 0.007 121.124 121.223 -0.175 0.000 2.046 88 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 88 L C 2.620 179.405 176.870 -0.141 0.000 1.077 88 L CA 1.037 55.752 54.840 -0.208 0.000 0.747 88 L CB -0.438 41.519 42.059 -0.170 0.000 0.896 88 L HN 0.164 nan 8.230 nan 0.000 0.432 89 I N 0.279 120.771 120.570 -0.129 0.000 2.127 89 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 89 I C 2.315 178.359 176.117 -0.122 0.000 1.075 89 I CA 1.936 63.122 61.300 -0.189 0.000 1.334 89 I CB -0.837 37.002 38.000 -0.268 0.000 1.040 89 I HN 0.415 nan 8.210 nan 0.000 0.405 90 N N 0.962 119.608 118.700 -0.090 0.000 2.104 90 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 90 N C 1.879 177.374 175.510 -0.025 0.000 1.024 90 N CA 2.544 55.567 53.050 -0.044 0.000 0.853 90 N CB -0.176 38.296 38.487 -0.024 0.000 1.008 90 N HN 0.460 nan 8.380 nan 0.000 0.424 91 T N -2.713 111.820 114.554 -0.035 0.000 2.867 91 T HA 0.055 4.405 4.350 -0.000 0.000 0.268 91 T C 1.893 176.593 174.700 0.001 0.000 1.057 91 T CA 1.144 63.236 62.100 -0.012 0.000 1.136 91 T CB -0.629 68.224 68.868 -0.025 0.000 0.874 91 T HN 0.239 nan 8.240 nan 0.000 0.466 92 A N 2.008 124.806 122.820 -0.037 0.000 1.898 92 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 92 A C 2.605 180.197 177.584 0.013 0.000 1.181 92 A CA 1.335 53.361 52.037 -0.019 0.000 0.620 92 A CB -0.667 18.273 19.000 -0.100 0.000 0.819 92 A HN 0.560 nan 8.150 nan 0.000 0.442 93 R N -0.899 119.596 120.500 -0.008 0.000 2.105 93 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 93 R C 1.897 178.215 176.300 0.029 0.000 1.135 93 R CA 1.576 57.680 56.100 0.007 0.000 0.967 93 R CB -0.470 29.832 30.300 0.004 0.000 0.861 93 R HN 0.543 nan 8.270 nan 0.000 0.442 94 I N -0.711 119.885 120.570 0.044 0.000 2.252 94 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 94 I C 2.422 178.603 176.117 0.106 0.000 1.102 94 I CA 1.332 62.669 61.300 0.062 0.000 1.385 94 I CB -0.274 37.761 38.000 0.058 0.000 1.064 94 I HN 0.154 nan 8.210 nan 0.000 0.414 95 H N 1.034 120.110 119.070 0.011 0.000 2.387 95 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 95 H C 2.109 177.474 175.328 0.062 0.000 1.099 95 H CA 1.567 57.633 56.048 0.029 0.000 1.315 95 H CB -0.156 29.605 29.762 -0.001 0.000 1.380 95 H HN 0.301 nan 8.280 nan 0.000 0.513 96 A N 0.488 123.271 122.820 -0.061 0.000 1.877 96 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 96 A C 2.313 179.896 177.584 -0.002 0.000 1.186 96 A CA 1.692 53.669 52.037 -0.100 0.000 0.620 96 A CB -0.416 18.554 19.000 -0.050 0.000 0.822 96 A HN 0.457 nan 8.150 nan 0.000 0.443 97 Q N 0.227 120.040 119.800 0.023 0.000 2.124 97 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 97 Q C 1.823 177.847 176.000 0.039 0.000 0.977 97 Q CA 1.484 57.309 55.803 0.037 0.000 0.850 97 Q CB -0.642 28.116 28.738 0.032 0.000 0.901 97 Q HN 0.675 nan 8.270 nan 0.000 0.429 98 N N -0.024 118.703 118.700 0.046 0.000 2.120 98 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 98 N C 1.678 177.196 175.510 0.013 0.000 1.024 98 N CA 0.966 54.038 53.050 0.037 0.000 0.852 98 N CB -0.532 38.011 38.487 0.095 0.000 1.003 98 N HN 0.326 nan 8.380 nan 0.000 0.424 99 Y N 1.272 121.528 120.300 -0.075 0.000 2.145 99 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 99 Y C 2.299 178.225 175.900 0.043 0.000 1.145 99 Y CA 1.130 59.224 58.100 -0.010 0.000 1.148 99 Y CB -0.443 37.949 38.460 -0.113 0.000 0.981 99 Y HN -0.014 nan 8.280 nan 0.000 0.507 100 L N 1.224 122.560 121.223 0.188 0.000 2.012 100 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 100 L C 2.383 179.258 176.870 0.008 0.000 1.073 100 L CA 2.304 57.219 54.840 0.125 0.000 0.748 100 L CB -1.039 41.079 42.059 0.099 0.000 0.891 100 L HN 0.267 nan 8.230 nan 0.000 0.431 101 K N -1.650 118.734 120.400 -0.028 0.000 2.097 101 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 101 K C 1.825 178.334 176.600 -0.152 0.000 1.049 101 K CA 1.825 58.072 56.287 -0.066 0.000 0.933 101 K CB -0.132 32.336 32.500 -0.053 0.000 0.717 101 K HN 0.432 nan 8.250 nan 0.000 0.442 102 T N -0.380 114.010 114.554 -0.273 0.000 2.770 102 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 102 T C 0.957 175.276 174.700 -0.635 0.000 1.039 102 T CA 1.301 63.084 62.100 -0.527 0.000 1.142 102 T CB -0.168 68.199 68.868 -0.836 0.000 0.868 102 T HN 0.280 nan 8.240 nan 0.000 0.435 103 Y N 0.342 120.469 120.300 -0.288 0.000 2.444 103 Y HA 0.396 4.946 4.550 -0.000 0.000 0.249 103 Y C 0.989 176.818 175.900 -0.118 0.000 1.134 103 Y CA -0.992 56.963 58.100 -0.242 0.000 1.261 103 Y CB -0.009 38.203 38.460 -0.412 0.000 1.143 103 Y HN 0.037 nan 8.280 nan 0.000 0.523 104 N N 2.019 120.739 118.700 0.033 0.000 2.740 104 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 104 N C -0.927 174.635 175.510 0.087 0.000 1.062 104 N CA 1.181 54.259 53.050 0.047 0.000 0.704 104 N CB -1.053 37.449 38.487 0.025 0.000 0.968 104 N HN 0.576 nan 8.380 nan 0.000 0.547 105 E N -0.333 119.953 120.200 0.143 0.000 2.352 105 E HA 0.200 4.550 4.350 -0.000 0.000 0.280 105 E C -1.246 175.503 176.600 0.248 0.000 0.930 105 E CA -0.805 55.696 56.400 0.169 0.000 0.765 105 E CB 1.427 31.232 29.700 0.175 0.000 1.219 105 E HN 0.019 nan 8.360 nan 0.000 0.434 106 D N 1.793 122.283 120.400 0.151 0.000 2.399 106 D HA 0.080 4.720 4.640 -0.000 0.000 0.241 106 D C 0.099 176.413 176.300 0.023 0.000 1.133 106 D CA 0.170 54.231 54.000 0.102 0.000 0.890 106 D CB 0.924 41.757 40.800 0.054 0.000 1.201 106 D HN 0.371 nan 8.370 nan 0.000 0.432 107 I N 2.391 122.868 120.570 -0.155 0.000 2.618 107 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 107 I C -2.150 173.689 176.117 -0.463 0.000 1.146 107 I CA -1.368 59.506 61.300 -0.710 0.000 1.425 107 I CB 0.720 38.288 38.000 -0.719 0.000 1.383 107 I HN 0.039 nan 8.210 nan 0.000 0.562 108 P HA -0.029 nan 4.420 nan 0.000 0.266 108 P C 0.846 178.000 177.300 -0.243 0.000 1.195 108 P CA -0.222 62.716 63.100 -0.269 0.000 0.768 108 P CB 0.764 32.326 31.700 -0.229 0.000 0.838 109 V N 3.015 122.848 119.914 -0.134 0.000 2.252 109 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 109 V C 2.179 178.090 176.094 -0.306 0.000 1.056 109 V CA 2.222 64.445 62.300 -0.127 0.000 1.022 109 V CB -1.012 30.845 31.823 0.058 0.000 0.641 109 V HN 0.719 nan 8.190 nan 0.000 0.445 110 E N -0.055 119.971 120.200 -0.289 0.000 2.077 110 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 110 E C 2.233 178.547 176.600 -0.477 0.000 0.989 110 E CA 1.613 57.684 56.400 -0.549 0.000 0.800 110 E CB -0.169 29.368 29.700 -0.273 0.000 0.746 110 E HN 0.628 nan 8.360 nan 0.000 0.452 111 I N 1.228 121.616 120.570 -0.303 0.000 2.194 111 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 111 I C 2.698 178.682 176.117 -0.221 0.000 1.093 111 I CA 0.989 62.150 61.300 -0.232 0.000 1.355 111 I CB -0.285 37.572 38.000 -0.239 0.000 1.046 111 I HN 0.297 nan 8.210 nan 0.000 0.413 112 L N 0.177 121.229 121.223 -0.285 0.000 2.093 112 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 112 L C 2.494 179.149 176.870 -0.359 0.000 1.085 112 L CA 1.117 55.840 54.840 -0.194 0.000 0.755 112 L CB -0.019 41.911 42.059 -0.214 0.000 0.904 112 L HN -0.034 nan 8.230 nan 0.000 0.435 113 V N 0.262 119.774 119.914 -0.670 0.000 2.358 113 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 113 V C 2.742 178.294 176.094 -0.904 0.000 1.047 113 V CA 2.052 63.721 62.300 -1.051 0.000 1.035 113 V CB -0.753 30.162 31.823 -1.513 0.000 0.658 113 V HN 0.508 nan 8.190 nan 0.000 0.452 114 R N 0.123 120.109 120.500 -0.858 0.000 2.096 114 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 114 R C 2.459 178.586 176.300 -0.288 0.000 1.127 114 R CA 1.751 57.466 56.100 -0.643 0.000 0.968 114 R CB -0.197 29.891 30.300 -0.354 0.000 0.861 114 R HN 0.340 nan 8.270 nan 0.000 0.440 115 R N 0.987 121.345 120.500 -0.236 0.000 2.073 115 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 115 R C 2.198 178.401 176.300 -0.162 0.000 1.134 115 R CA 1.459 57.442 56.100 -0.195 0.000 0.952 115 R CB -0.928 29.192 30.300 -0.300 0.000 0.850 115 R HN 0.320 nan 8.270 nan 0.000 0.433 116 L N -0.073 121.052 121.223 -0.164 0.000 2.083 116 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 116 L C 2.027 178.882 176.870 -0.026 0.000 1.083 116 L CA 1.711 56.496 54.840 -0.091 0.000 0.752 116 L CB -0.244 41.779 42.059 -0.060 0.000 0.899 116 L HN 0.273 nan 8.230 nan 0.000 0.433 117 S N -0.570 115.103 115.700 -0.045 0.000 2.402 117 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 117 S C 1.407 176.053 174.600 0.077 0.000 1.021 117 S CA 1.108 59.346 58.200 0.064 0.000 0.974 117 S CB -0.225 63.043 63.200 0.113 0.000 0.800 117 S HN 0.450 nan 8.310 nan 0.000 0.484 118 D N 1.540 121.960 120.400 0.032 0.000 2.178 118 D HA 0.017 4.657 4.640 -0.000 0.000 0.202 118 D C 1.777 178.125 176.300 0.079 0.000 0.974 118 D CA 0.651 54.684 54.000 0.055 0.000 0.841 118 D CB -0.234 40.578 40.800 0.020 0.000 0.953 118 D HN 0.342 nan 8.370 nan 0.000 0.478 119 I N 0.713 121.319 120.570 0.061 0.000 2.252 119 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 119 I C 2.193 178.442 176.117 0.220 0.000 1.102 119 I CA 1.009 62.384 61.300 0.125 0.000 1.385 119 I CB -0.165 37.864 38.000 0.049 0.000 1.064 119 I HN -0.021 nan 8.210 nan 0.000 0.414 120 K N 0.303 120.785 120.400 0.137 0.000 2.057 120 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 120 K C 2.194 178.914 176.600 0.201 0.000 1.049 120 K CA 1.148 57.544 56.287 0.181 0.000 0.931 120 K CB -0.262 32.313 32.500 0.124 0.000 0.714 120 K HN 0.251 nan 8.250 nan 0.000 0.440 121 Q N 0.790 120.674 119.800 0.140 0.000 2.135 121 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 121 Q C 2.020 178.047 176.000 0.045 0.000 0.981 121 Q CA 2.057 57.916 55.803 0.093 0.000 0.856 121 Q CB -0.402 28.388 28.738 0.086 0.000 0.902 121 Q HN 0.421 nan 8.270 nan 0.000 0.425 122 G N -0.405 108.435 108.800 0.066 0.000 2.459 122 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 122 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 122 G C 0.975 175.658 174.900 -0.360 0.000 1.183 122 G CA 0.875 45.884 45.100 -0.151 0.000 0.776 122 G HN 0.427 nan 8.290 nan 0.000 0.552 123 Y N 1.024 121.236 120.300 -0.148 0.000 2.736 123 Y HA -0.002 4.548 4.550 -0.000 0.000 0.298 123 Y C 2.905 178.710 175.900 -0.157 0.000 1.156 123 Y CA 1.294 59.315 58.100 -0.132 0.000 1.384 123 Y CB -0.169 38.282 38.460 -0.015 0.000 0.976 123 Y HN 0.139 nan 8.280 nan 0.000 0.556 124 T N -1.667 112.856 114.554 -0.052 0.000 3.037 124 T HA -0.033 4.317 4.350 -0.000 0.000 0.251 124 T C 1.653 176.252 174.700 -0.169 0.000 1.079 124 T CA 0.641 62.689 62.100 -0.085 0.000 1.067 124 T CB 0.222 69.067 68.868 -0.039 0.000 0.948 124 T HN 0.364 nan 8.240 nan 0.000 0.496 125 Q N -0.005 119.652 119.800 -0.238 0.000 2.245 125 Q HA 0.126 4.466 4.340 -0.000 0.000 0.250 125 Q C -0.384 175.558 176.000 -0.096 0.000 0.830 125 Q CA -0.091 55.613 55.803 -0.164 0.000 0.950 125 Q CB 0.656 29.364 28.738 -0.050 0.000 1.124 125 Q HN 0.737 nan 8.270 nan 0.000 0.502 126 H N -5.161 113.862 119.070 -0.078 0.000 2.981 126 H HA 0.593 5.149 4.556 -0.000 0.000 0.327 126 H C 0.354 175.603 175.328 -0.132 0.000 1.342 126 H CA -0.266 55.730 56.048 -0.087 0.000 1.123 126 H CB 0.842 30.561 29.762 -0.071 0.000 1.851 126 H HN 0.017 nan 8.280 nan 0.000 0.531 127 G N -0.748 108.092 108.800 0.067 0.000 2.258 127 G HA2 0.029 3.989 3.960 -0.000 0.000 0.233 127 G HA3 0.029 3.989 3.960 -0.000 0.000 0.233 127 G C 1.353 176.215 174.900 -0.062 0.000 1.006 127 G CA 0.838 45.921 45.100 -0.029 0.000 0.620 127 G HN 2.048 nan 8.290 nan 0.000 0.511 128 G N -0.293 108.472 108.800 -0.058 0.000 2.203 128 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.263 128 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.263 128 G C 0.318 175.195 174.900 -0.038 0.000 1.012 128 G CA 1.091 46.167 45.100 -0.039 0.000 0.749 128 G HN 1.414 nan 8.290 nan 0.000 0.512 129 L N -0.576 120.613 121.223 -0.058 0.000 2.334 129 L HA 0.623 4.963 4.340 -0.000 0.000 0.270 129 L C 1.299 178.180 176.870 0.019 0.000 1.018 129 L CA -1.483 53.347 54.840 -0.017 0.000 0.811 129 L CB 1.251 43.306 42.059 -0.007 0.000 1.271 129 L HN 0.406 nan 8.230 nan 0.000 0.443 130 R N 0.781 121.280 120.500 -0.001 0.000 2.643 130 R HA 0.369 4.709 4.340 -0.000 0.000 0.270 130 R C -2.604 173.660 176.300 -0.061 0.000 1.061 130 R CA -1.232 54.853 56.100 -0.025 0.000 1.107 130 R CB -0.274 29.997 30.300 -0.048 0.000 0.999 130 R HN 0.220 nan 8.270 nan 0.000 0.460 131 P HA 0.086 nan 4.420 nan 0.000 0.275 131 P C -0.953 176.202 177.300 -0.242 0.000 1.266 131 P CA -0.402 62.654 63.100 -0.075 0.000 0.793 131 P CB 0.314 32.029 31.700 0.024 0.000 1.074 132 F N -0.614 119.234 119.950 -0.170 0.000 2.410 132 F HA 0.367 4.894 4.527 -0.000 0.000 0.348 132 F C 1.675 177.402 175.800 -0.123 0.000 1.106 132 F CA 0.079 57.973 58.000 -0.176 0.000 1.163 132 F CB 0.098 38.962 39.000 -0.226 0.000 1.129 132 F HN 0.245 nan 8.300 nan 0.000 0.516 133 G N 3.398 112.224 108.800 0.043 0.000 3.213 133 G HA2 0.437 4.397 3.960 -0.000 0.000 0.263 133 G HA3 0.437 4.397 3.960 -0.000 0.000 0.263 133 G C -0.802 174.070 174.900 -0.047 0.000 0.829 133 G CA -0.070 45.032 45.100 0.004 0.000 1.983 133 G HN 0.433 nan 8.290 nan 0.000 0.616 134 V N -0.076 119.782 119.914 -0.094 0.000 2.888 134 V HA 0.633 4.753 4.120 -0.000 0.000 0.309 134 V C -0.354 175.537 176.094 -0.339 0.000 1.114 134 V CA -0.778 61.354 62.300 -0.281 0.000 0.940 134 V CB 2.397 33.943 31.823 -0.461 0.000 1.021 134 V HN 0.319 nan 8.190 nan 0.000 0.426 135 S N 2.779 118.235 115.700 -0.407 0.000 2.521 135 S HA 0.817 5.287 4.470 -0.000 0.000 0.295 135 S C -1.199 173.157 174.600 -0.408 0.000 1.098 135 S CA -0.347 57.681 58.200 -0.286 0.000 0.999 135 S CB 1.182 64.301 63.200 -0.135 0.000 1.034 135 S HN 0.467 nan 8.310 nan 0.000 0.483 136 F N 2.032 121.903 119.950 -0.131 0.000 2.522 136 F HA 0.617 5.144 4.527 0.000 0.000 0.324 136 F C 0.006 175.635 175.800 -0.284 0.000 1.077 136 F CA -0.916 56.891 58.000 -0.323 0.000 0.944 136 F CB 1.328 39.892 39.000 -0.726 0.000 1.175 136 F HN 0.286 nan 8.300 nan 0.000 0.468 137 I N 3.034 123.571 120.570 -0.056 0.000 2.382 137 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 137 I C -1.301 174.791 176.117 -0.042 0.000 1.002 137 I CA -0.767 60.540 61.300 0.012 0.000 1.135 137 I CB 1.192 39.186 38.000 -0.009 0.000 1.288 137 I HN 0.451 nan 8.210 nan 0.000 0.448 138 Y N 4.881 125.282 120.300 0.169 0.000 2.328 138 Y HA 0.629 5.179 4.550 -0.000 0.000 0.337 138 Y C 0.434 176.418 175.900 0.141 0.000 1.008 138 Y CA -0.852 57.326 58.100 0.131 0.000 1.129 138 Y CB 1.560 40.104 38.460 0.141 0.000 1.185 138 Y HN 0.550 nan 8.280 nan 0.000 0.476 139 A N 2.687 125.648 122.820 0.235 0.000 2.285 139 A HA 0.848 5.168 4.320 -0.000 0.000 0.310 139 A C 0.039 177.746 177.584 0.205 0.000 1.266 139 A CA -0.062 52.087 52.037 0.186 0.000 0.832 139 A CB 0.267 19.327 19.000 0.100 0.000 1.163 139 A HN 0.903 nan 8.150 nan 0.000 0.499 140 G N 0.032 108.977 108.800 0.240 0.000 2.727 140 G HA2 0.587 4.547 3.960 -0.000 0.000 0.289 140 G HA3 0.587 4.547 3.960 -0.000 0.000 0.289 140 G C -1.971 173.091 174.900 0.271 0.000 1.418 140 G CA -0.509 44.729 45.100 0.229 0.000 0.818 140 G HN 0.982 nan 8.290 nan 0.000 0.486 141 Y N 0.735 121.079 120.300 0.072 0.000 2.504 141 Y HA 0.573 5.123 4.550 -0.000 0.000 0.344 141 Y C -1.482 174.393 175.900 -0.042 0.000 1.023 141 Y CA -0.863 57.217 58.100 -0.033 0.000 1.020 141 Y CB 2.299 40.670 38.460 -0.150 0.000 1.282 141 Y HN 0.912 nan 8.280 nan 0.000 0.454 142 D N 1.646 121.558 120.400 -0.812 0.000 2.583 142 D HA 0.186 4.826 4.640 -0.000 0.000 0.248 142 D C -0.739 175.114 176.300 -0.746 0.000 1.209 142 D CA -0.659 53.050 54.000 -0.484 0.000 0.848 142 D CB 1.060 41.729 40.800 -0.219 0.000 1.431 142 D HN 0.435 nan 8.370 nan 0.000 0.436 143 D N -0.379 119.831 120.400 -0.317 0.000 2.324 143 D HA -0.070 4.570 4.640 -0.000 0.000 0.235 143 D C 0.819 176.979 176.300 -0.234 0.000 1.095 143 D CA -0.003 53.868 54.000 -0.216 0.000 0.871 143 D CB 0.008 40.781 40.800 -0.045 0.000 0.906 143 D HN 0.482 nan 8.370 nan 0.000 0.522 144 R N -0.548 119.765 120.500 -0.311 0.000 2.437 144 R HA 0.335 4.675 4.340 -0.000 0.000 0.257 144 R C 0.522 176.509 176.300 -0.521 0.000 0.927 144 R CA 0.206 56.057 56.100 -0.415 0.000 1.078 144 R CB 0.539 30.537 30.300 -0.503 0.000 1.161 144 R HN 0.223 nan 8.270 nan 0.000 0.529 145 G N -0.630 107.957 108.800 -0.355 0.000 2.791 145 G HA2 0.120 4.080 3.960 -0.000 0.000 0.158 145 G HA3 0.120 4.080 3.960 -0.000 0.000 0.158 145 G C -1.535 173.105 174.900 -0.433 0.000 1.193 145 G CA -0.675 44.056 45.100 -0.615 0.000 1.032 145 G HN 0.038 nan 8.290 nan 0.000 0.557 146 Y N 1.830 122.208 120.300 0.130 0.000 2.526 146 Y HA 0.502 5.052 4.550 0.000 0.000 0.330 146 Y C 0.937 176.872 175.900 0.058 0.000 1.156 146 Y CA 0.487 58.691 58.100 0.174 0.000 1.419 146 Y CB 0.722 39.301 38.460 0.198 0.000 1.250 146 Y HN 0.267 nan 8.280 nan 0.000 0.540 147 Q N 2.193 122.112 119.800 0.198 0.000 2.421 147 Q HA 0.673 5.013 4.340 -0.000 0.000 0.280 147 Q C -1.885 174.113 176.000 -0.003 0.000 1.085 147 Q CA -1.226 54.578 55.803 0.003 0.000 0.807 147 Q CB 2.977 31.709 28.738 -0.010 0.000 1.405 147 Q HN 0.504 nan 8.270 nan 0.000 0.419 148 L N 1.828 122.930 121.223 -0.202 0.000 2.439 148 L HA 0.557 4.897 4.340 -0.000 0.000 0.270 148 L C -1.984 174.798 176.870 -0.146 0.000 0.972 148 L CA -0.181 54.637 54.840 -0.037 0.000 0.836 148 L CB 1.246 43.328 42.059 0.039 0.000 1.255 148 L HN 0.591 nan 8.230 nan 0.000 0.404 149 Y N 1.717 122.198 120.300 0.302 0.000 2.633 149 Y HA 0.817 5.367 4.550 -0.000 0.000 0.339 149 Y C 0.164 176.386 175.900 0.537 0.000 1.045 149 Y CA -0.783 57.548 58.100 0.385 0.000 1.098 149 Y CB 2.568 41.148 38.460 0.200 0.000 1.296 149 Y HN 0.451 nan 8.280 nan 0.000 0.494 150 T N 1.188 116.200 114.554 0.764 0.000 2.956 150 T HA 0.607 4.957 4.350 -0.000 0.000 0.312 150 T C -1.597 173.452 174.700 0.582 0.000 1.151 150 T CA -0.768 61.678 62.100 0.576 0.000 1.024 150 T CB 0.771 69.882 68.868 0.404 0.000 1.140 150 T HN 0.720 nan 8.240 nan 0.000 0.473 151 S N 3.024 119.027 115.700 0.505 0.000 2.540 151 S HA 0.830 5.300 4.470 -0.000 0.000 0.275 151 S C -0.854 173.894 174.600 0.246 0.000 1.123 151 S CA -0.991 57.466 58.200 0.429 0.000 0.907 151 S CB 1.575 65.096 63.200 0.536 0.000 1.081 151 S HN 0.895 nan 8.310 nan 0.000 0.476 152 N N 0.293 119.100 118.700 0.178 0.000 2.577 152 N HA 0.670 5.410 4.740 -0.000 0.000 0.285 152 N C -2.696 172.862 175.510 0.080 0.000 1.309 152 N CA -2.190 50.910 53.050 0.083 0.000 0.798 152 N CB 0.209 38.737 38.487 0.067 0.000 1.463 152 N HN 0.223 nan 8.380 nan 0.000 0.518 153 P HA -0.284 nan 4.420 nan 0.000 0.219 153 P C 1.009 178.356 177.300 0.077 0.000 1.153 153 P CA 2.251 65.388 63.100 0.063 0.000 0.865 153 P CB -0.022 31.703 31.700 0.041 0.000 0.788 154 S N -2.165 113.576 115.700 0.069 0.000 2.423 154 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 154 S C 1.757 176.410 174.600 0.088 0.000 1.014 154 S CA 1.106 59.345 58.200 0.064 0.000 0.965 154 S CB -1.337 61.897 63.200 0.057 0.000 0.785 154 S HN 0.333 nan 8.310 nan 0.000 0.495 155 G N 1.189 110.061 108.800 0.119 0.000 2.144 155 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 155 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 155 G C -0.200 174.808 174.900 0.179 0.000 0.988 155 G CA 0.037 45.224 45.100 0.145 0.000 0.659 155 G HN 0.714 nan 8.290 nan 0.000 0.522 156 N N -0.110 118.687 118.700 0.161 0.000 2.509 156 N HA 0.665 5.405 4.740 -0.000 0.000 0.287 156 N C -0.292 175.363 175.510 0.241 0.000 1.121 156 N CA -0.604 52.529 53.050 0.137 0.000 0.977 156 N CB 0.739 39.271 38.487 0.075 0.000 1.167 156 N HN 0.497 nan 8.380 nan 0.000 0.476 157 Y N -0.590 119.769 120.300 0.098 0.000 2.553 157 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 157 Y C -1.116 174.870 175.900 0.142 0.000 1.019 157 Y CA -0.872 57.318 58.100 0.149 0.000 1.032 157 Y CB 1.268 39.777 38.460 0.081 0.000 1.284 157 Y HN 0.411 nan 8.280 nan 0.000 0.466 158 T N -0.576 114.173 114.554 0.325 0.000 2.843 158 T HA 0.772 5.122 4.350 -0.000 0.000 0.302 158 T C -0.335 174.404 174.700 0.065 0.000 1.232 158 T CA -0.538 61.598 62.100 0.060 0.000 1.009 158 T CB 1.349 70.140 68.868 -0.130 0.000 1.254 158 T HN 1.289 nan 8.240 nan 0.000 0.504 159 G N -0.488 108.095 108.800 -0.362 0.000 2.389 159 G HA2 0.630 4.590 3.960 -0.000 0.000 0.328 159 G HA3 0.630 4.590 3.960 -0.000 0.000 0.328 159 G C -1.750 172.651 174.900 -0.833 0.000 1.133 159 G CA -0.939 43.849 45.100 -0.520 0.000 0.891 159 G HN 0.672 nan 8.290 nan 0.000 0.485 160 W N -0.207 120.972 121.300 -0.203 0.000 3.062 160 W HA 0.532 5.192 4.660 -0.000 0.000 0.336 160 W C 0.805 177.205 176.519 -0.197 0.000 1.224 160 W CA -0.871 56.373 57.345 -0.168 0.000 1.159 160 W CB 2.118 31.500 29.460 -0.129 0.000 1.454 160 W HN 0.464 nan 8.180 nan 0.000 0.569 161 K N 0.907 121.316 120.400 0.016 0.000 2.276 161 K HA 0.546 4.866 4.320 -0.000 0.000 0.198 161 K C 0.196 176.584 176.600 -0.355 0.000 1.052 161 K CA 0.569 56.730 56.287 -0.211 0.000 0.984 161 K CB 0.723 32.973 32.500 -0.417 0.000 0.836 161 K HN 0.308 nan 8.250 nan 0.000 0.490 162 A N 1.214 123.866 122.820 -0.280 0.000 2.540 162 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 162 A C -1.500 175.964 177.584 -0.198 0.000 1.056 162 A CA -0.600 51.287 52.037 -0.250 0.000 0.700 162 A CB 1.536 20.314 19.000 -0.370 0.000 1.280 162 A HN 0.067 nan 8.150 nan 0.000 0.398 163 I N 0.834 121.252 120.570 -0.253 0.000 3.021 163 I HA 0.667 4.837 4.170 -0.000 0.000 0.305 163 I C -0.984 174.935 176.117 -0.330 0.000 1.434 163 I CA -0.041 60.981 61.300 -0.464 0.000 0.969 163 I CB 2.498 39.968 38.000 -0.883 0.000 1.328 163 I HN 1.166 nan 8.210 nan 0.000 0.486 164 S N 3.968 119.457 115.700 -0.353 0.000 2.588 164 S HA 0.913 5.383 4.470 -0.000 0.000 0.275 164 S C -0.967 173.501 174.600 -0.219 0.000 1.130 164 S CA -0.543 57.520 58.200 -0.230 0.000 0.855 164 S CB 2.035 65.130 63.200 -0.174 0.000 1.116 164 S HN 0.944 nan 8.310 nan 0.000 0.472 165 V N -1.740 118.081 119.914 -0.155 0.000 3.049 165 V HA 1.032 5.152 4.120 -0.000 0.000 0.309 165 V C 0.542 176.572 176.094 -0.106 0.000 1.148 165 V CA 0.150 62.372 62.300 -0.130 0.000 0.990 165 V CB 0.657 32.412 31.823 -0.113 0.000 1.039 165 V HN 2.415 nan 8.190 nan 0.000 0.430 166 G N 1.188 109.928 108.800 -0.100 0.000 2.445 166 G HA2 0.407 4.367 3.960 -0.000 0.000 0.212 166 G HA3 0.407 4.367 3.960 -0.000 0.000 0.212 166 G C 0.206 175.050 174.900 -0.093 0.000 1.217 166 G CA -0.113 44.934 45.100 -0.088 0.000 1.002 166 G HN 2.387 nan 8.290 nan 0.000 0.574 167 A N -0.076 122.700 122.820 -0.074 0.000 2.386 167 A HA 0.557 4.877 4.320 -0.000 0.000 0.248 167 A C 1.132 178.679 177.584 -0.063 0.000 1.082 167 A CA 0.951 52.946 52.037 -0.070 0.000 0.789 167 A CB -0.196 18.785 19.000 -0.032 0.000 1.025 167 A HN 1.913 nan 8.150 nan 0.000 0.490 168 N N 0.503 119.168 118.700 -0.058 0.000 2.707 168 N HA -0.190 4.550 4.740 -0.000 0.000 0.253 168 N C 0.975 176.449 175.510 -0.060 0.000 0.998 168 N CA 1.329 54.350 53.050 -0.048 0.000 0.751 168 N CB -1.739 36.728 38.487 -0.032 0.000 0.920 168 N HN 0.974 nan 8.380 nan 0.000 0.539 169 T N -4.630 109.878 114.554 -0.077 0.000 2.904 169 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 169 T C 1.852 176.502 174.700 -0.085 0.000 1.059 169 T CA 1.297 63.340 62.100 -0.095 0.000 1.137 169 T CB -0.033 68.765 68.868 -0.118 0.000 0.879 169 T HN 0.282 nan 8.240 nan 0.000 0.467 170 S N 1.752 117.413 115.700 -0.065 0.000 2.353 170 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 170 S C 2.477 177.052 174.600 -0.040 0.000 1.035 170 S CA 1.529 59.700 58.200 -0.048 0.000 1.025 170 S CB -0.993 62.186 63.200 -0.035 0.000 0.902 170 S HN 0.716 nan 8.310 nan 0.000 0.440 171 A N 1.227 124.026 122.820 -0.035 0.000 1.902 171 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 171 A C 2.458 180.023 177.584 -0.030 0.000 1.181 171 A CA 1.934 53.956 52.037 -0.026 0.000 0.623 171 A CB -1.369 17.618 19.000 -0.021 0.000 0.818 171 A HN 0.761 nan 8.150 nan 0.000 0.443 172 A N -1.328 121.465 122.820 -0.044 0.000 1.902 172 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 172 A C 2.150 179.699 177.584 -0.059 0.000 1.181 172 A CA 2.063 54.070 52.037 -0.050 0.000 0.623 172 A CB -0.482 18.478 19.000 -0.067 0.000 0.818 172 A HN 0.476 nan 8.150 nan 0.000 0.443 173 Q N -0.516 119.238 119.800 -0.077 0.000 2.084 173 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 173 Q C 2.147 178.123 176.000 -0.040 0.000 0.978 173 Q CA 2.322 58.074 55.803 -0.086 0.000 0.844 173 Q CB -0.919 27.755 28.738 -0.107 0.000 0.898 173 Q HN 0.598 nan 8.270 nan 0.000 0.426 174 T N 0.689 115.227 114.554 -0.026 0.000 2.746 174 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 174 T C 1.677 176.380 174.700 0.005 0.000 1.039 174 T CA 1.220 63.316 62.100 -0.005 0.000 1.142 174 T CB -0.221 68.644 68.868 -0.004 0.000 0.866 174 T HN 0.212 nan 8.240 nan 0.000 0.444 175 L N 0.229 121.452 121.223 -0.000 0.000 2.093 175 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 175 L C 2.431 179.317 176.870 0.026 0.000 1.085 175 L CA 1.068 55.914 54.840 0.011 0.000 0.755 175 L CB -0.568 41.495 42.059 0.005 0.000 0.904 175 L HN 0.261 nan 8.230 nan 0.000 0.435 176 L N -0.660 120.573 121.223 0.016 0.000 2.056 176 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 176 L C 2.593 179.509 176.870 0.077 0.000 1.078 176 L CA 1.139 56.003 54.840 0.040 0.000 0.749 176 L CB -0.437 41.613 42.059 -0.016 0.000 0.901 176 L HN 0.322 nan 8.230 nan 0.000 0.433 177 Q N -0.222 119.605 119.800 0.046 0.000 2.437 177 Q HA -0.196 4.144 4.340 -0.000 0.000 0.210 177 Q C 2.143 178.191 176.000 0.079 0.000 0.972 177 Q CA 0.991 56.834 55.803 0.067 0.000 0.903 177 Q CB 0.131 28.895 28.738 0.043 0.000 0.967 177 Q HN 0.492 nan 8.270 nan 0.000 0.486 178 M N -0.708 118.931 119.600 0.065 0.000 2.429 178 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 178 M C 0.187 176.523 176.300 0.061 0.000 1.120 178 M CA 1.178 56.511 55.300 0.054 0.000 1.173 178 M CB 0.610 33.232 32.600 0.036 0.000 1.343 178 M HN 0.050 nan 8.290 nan 0.000 0.464 179 D N -0.865 119.580 120.400 0.075 0.000 2.398 179 D HA 0.056 4.696 4.640 -0.000 0.000 0.210 179 D C -0.413 175.936 176.300 0.081 0.000 1.094 179 D CA 0.011 54.049 54.000 0.063 0.000 0.839 179 D CB 0.101 40.930 40.800 0.048 0.000 0.963 179 D HN 0.279 nan 8.370 nan 0.000 0.506 180 Y N 3.071 123.380 120.300 0.015 0.000 2.336 180 Y HA 0.171 4.721 4.550 -0.000 0.000 0.331 180 Y C 0.182 176.093 175.900 0.019 0.000 1.211 180 Y CA -0.314 57.797 58.100 0.018 0.000 1.346 180 Y CB 0.544 39.018 38.460 0.024 0.000 1.271 180 Y HN -0.229 nan 8.280 nan 0.000 0.538 181 K N 3.289 123.195 120.400 -0.823 0.000 2.553 181 K HA 0.306 4.626 4.320 -0.000 0.000 0.250 181 K C -0.575 175.617 176.600 -0.680 0.000 0.953 181 K CA -0.844 55.141 56.287 -0.505 0.000 0.800 181 K CB 1.826 34.179 32.500 -0.244 0.000 1.243 181 K HN 0.428 nan 8.250 nan 0.000 0.435 182 D N 2.141 122.362 120.400 -0.299 0.000 2.191 182 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 182 D C 0.743 176.980 176.300 -0.105 0.000 1.003 182 D CA 2.390 56.330 54.000 -0.101 0.000 0.867 182 D CB -0.131 40.685 40.800 0.027 0.000 0.926 182 D HN 0.868 nan 8.370 nan 0.000 0.450 183 D N -1.080 119.251 120.400 -0.115 0.000 2.319 183 D HA 0.004 4.644 4.640 -0.000 0.000 0.230 183 D C 0.779 177.024 176.300 -0.092 0.000 1.094 183 D CA -0.160 53.798 54.000 -0.070 0.000 0.856 183 D CB -0.342 40.431 40.800 -0.044 0.000 0.915 183 D HN 0.133 nan 8.370 nan 0.000 0.517 184 M N 0.306 119.803 119.600 -0.172 0.000 2.231 184 M HA 0.016 4.496 4.480 -0.000 0.000 0.299 184 M C 0.648 176.910 176.300 -0.064 0.000 1.076 184 M CA 0.524 55.736 55.300 -0.147 0.000 1.152 184 M CB 0.543 33.005 32.600 -0.230 0.000 1.414 184 M HN -0.061 nan 8.290 nan 0.000 0.439 185 K N 0.694 121.071 120.400 -0.039 0.000 2.328 185 K HA 0.293 4.613 4.320 -0.000 0.000 0.246 185 K C 0.336 176.935 176.600 -0.002 0.000 0.955 185 K CA -0.440 55.838 56.287 -0.015 0.000 0.817 185 K CB 1.832 34.329 32.500 -0.005 0.000 1.208 185 K HN 0.523 nan 8.250 nan 0.000 0.432 186 V N 2.518 122.430 119.914 -0.004 0.000 2.277 186 V HA -0.328 3.792 4.120 -0.000 0.000 0.253 186 V C 1.232 177.360 176.094 0.056 0.000 1.067 186 V CA 2.575 64.883 62.300 0.014 0.000 1.047 186 V CB -0.439 31.392 31.823 0.013 0.000 0.649 186 V HN 0.747 nan 8.190 nan 0.000 0.447 187 D N -0.542 119.891 120.400 0.053 0.000 2.178 187 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 187 D C 1.854 178.185 176.300 0.052 0.000 0.974 187 D CA 1.106 55.144 54.000 0.064 0.000 0.841 187 D CB -0.271 40.558 40.800 0.049 0.000 0.953 187 D HN 0.476 nan 8.370 nan 0.000 0.478 188 D N 0.255 120.675 120.400 0.032 0.000 2.097 188 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 188 D C 2.089 178.414 176.300 0.042 0.000 0.984 188 D CA 1.250 55.263 54.000 0.021 0.000 0.826 188 D CB -0.495 40.300 40.800 -0.009 0.000 0.973 188 D HN 0.155 nan 8.370 nan 0.000 0.460 189 A N 1.073 123.924 122.820 0.052 0.000 1.908 189 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 189 A C 2.377 180.025 177.584 0.107 0.000 1.181 189 A CA 1.022 53.108 52.037 0.081 0.000 0.627 189 A CB -0.820 18.225 19.000 0.075 0.000 0.818 189 A HN 0.203 nan 8.150 nan 0.000 0.445 190 I N -0.769 119.882 120.570 0.136 0.000 2.208 190 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 190 I C 2.593 178.822 176.117 0.187 0.000 1.097 190 I CA 1.986 63.430 61.300 0.241 0.000 1.363 190 I CB -0.470 37.672 38.000 0.237 0.000 1.051 190 I HN 0.544 nan 8.210 nan 0.000 0.413 191 E N 1.262 121.521 120.200 0.099 0.000 2.072 191 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 191 E C 2.431 179.072 176.600 0.068 0.000 0.985 191 E CA 0.796 57.232 56.400 0.060 0.000 0.801 191 E CB 0.053 29.774 29.700 0.036 0.000 0.750 191 E HN 0.419 nan 8.360 nan 0.000 0.452 192 L N 0.374 121.641 121.223 0.074 0.000 2.012 192 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 192 L C 2.474 179.389 176.870 0.074 0.000 1.073 192 L CA 1.483 56.365 54.840 0.070 0.000 0.748 192 L CB -0.475 41.636 42.059 0.087 0.000 0.891 192 L HN 0.245 nan 8.230 nan 0.000 0.431 193 A N 0.104 122.982 122.820 0.097 0.000 1.865 193 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 193 A C 2.143 179.796 177.584 0.115 0.000 1.191 193 A CA 1.851 53.943 52.037 0.090 0.000 0.623 193 A CB -0.875 18.182 19.000 0.095 0.000 0.826 193 A HN 0.479 nan 8.150 nan 0.000 0.444 194 L N -0.845 120.473 121.223 0.158 0.000 2.046 194 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 194 L C 2.628 179.531 176.870 0.055 0.000 1.077 194 L CA 1.396 56.300 54.840 0.106 0.000 0.747 194 L CB -0.481 41.599 42.059 0.035 0.000 0.896 194 L HN 0.265 nan 8.230 nan 0.000 0.432 195 K N -0.236 120.191 120.400 0.045 0.000 2.026 195 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 195 K C 2.112 178.728 176.600 0.026 0.000 1.048 195 K CA 1.843 58.148 56.287 0.030 0.000 0.929 195 K CB -0.885 31.632 32.500 0.028 0.000 0.713 195 K HN 0.310 nan 8.250 nan 0.000 0.439 196 T N 2.678 117.249 114.554 0.029 0.000 2.684 196 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 196 T C 2.107 176.813 174.700 0.009 0.000 1.036 196 T CA 1.141 63.250 62.100 0.015 0.000 1.148 196 T CB -0.287 68.586 68.868 0.009 0.000 0.863 196 T HN 0.096 nan 8.240 nan 0.000 0.436 197 L N 0.811 122.045 121.223 0.017 0.000 2.046 197 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 197 L C 2.921 179.799 176.870 0.013 0.000 1.077 197 L CA 1.149 55.997 54.840 0.013 0.000 0.747 197 L CB -0.672 41.405 42.059 0.031 0.000 0.896 197 L HN 0.294 nan 8.230 nan 0.000 0.432 198 S N -0.152 115.559 115.700 0.019 0.000 2.387 198 S HA -0.215 4.255 4.470 -0.000 0.000 0.230 198 S C 1.885 176.491 174.600 0.009 0.000 1.035 198 S CA 1.535 59.743 58.200 0.015 0.000 1.014 198 S CB -0.036 63.173 63.200 0.016 0.000 0.836 198 S HN 0.364 nan 8.310 nan 0.000 0.466 199 K N 0.559 120.964 120.400 0.008 0.000 2.400 199 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 199 K C 1.034 177.634 176.600 0.000 0.000 1.033 199 K CA 0.737 57.026 56.287 0.004 0.000 1.021 199 K CB 0.328 32.831 32.500 0.005 0.000 0.808 199 K HN 0.581 nan 8.250 nan 0.000 0.505 203 D N 0.710 121.111 120.400 0.000 0.000 2.339 203 D HA 0.156 4.796 4.640 -0.000 0.000 0.217 203 D C 1.240 177.541 176.300 0.001 0.000 1.050 203 D CA 0.424 54.426 54.000 0.002 0.000 0.856 203 D CB 0.622 41.426 40.800 0.006 0.000 0.922 203 D HN 0.303 nan 8.370 nan 0.000 0.518 204 S N 0.260 115.960 115.700 -0.000 0.000 2.477 204 S HA 0.218 4.688 4.470 -0.000 0.000 0.162 204 S C 0.333 174.933 174.600 0.000 0.000 0.909 204 S CA -0.151 58.048 58.200 -0.001 0.000 1.147 204 S CB 0.697 63.894 63.200 -0.004 0.000 0.740 204 S HN 0.075 nan 8.310 nan 0.000 0.478 205 L N 2.786 124.019 121.223 0.016 0.000 2.529 205 L HA 0.428 4.768 4.340 -0.000 0.000 0.260 205 L C -0.405 176.485 176.870 0.033 0.000 0.997 205 L CA -0.057 54.794 54.840 0.018 0.000 0.885 205 L CB 0.919 42.989 42.059 0.019 0.000 1.185 205 L HN 0.508 nan 8.230 nan 0.000 0.442 206 T N -0.335 114.238 114.554 0.032 0.000 2.912 206 T HA 0.276 4.626 4.350 -0.000 0.000 0.280 206 T C 1.133 175.879 174.700 0.077 0.000 0.989 206 T CA 0.141 62.288 62.100 0.079 0.000 0.995 206 T CB 0.688 69.593 68.868 0.062 0.000 1.077 206 T HN 0.480 nan 8.240 nan 0.000 0.531 207 Y N 0.752 121.048 120.300 -0.007 0.000 2.293 207 Y HA -0.021 4.529 4.550 -0.000 0.000 0.291 207 Y C 1.898 177.803 175.900 0.008 0.000 1.137 207 Y CA 1.309 59.407 58.100 -0.003 0.000 1.202 207 Y CB -1.139 37.319 38.460 -0.004 0.000 0.990 207 Y HN 0.677 nan 8.280 nan 0.000 0.537 208 D N 0.935 120.719 120.400 -1.028 0.000 2.351 208 D HA -0.185 4.455 4.640 -0.000 0.000 0.216 208 D C 1.160 177.279 176.300 -0.302 0.000 0.968 208 D CA 0.847 54.388 54.000 -0.766 0.000 0.899 208 D CB -0.389 39.987 40.800 -0.708 0.000 0.907 208 D HN 0.500 nan 8.370 nan 0.000 0.514 209 R N -0.408 119.978 120.500 -0.189 0.000 2.468 209 R HA 0.409 4.749 4.340 -0.000 0.000 0.280 209 R C -0.038 176.237 176.300 -0.041 0.000 0.963 209 R CA -0.171 55.874 56.100 -0.091 0.000 1.083 209 R CB 0.730 30.993 30.300 -0.062 0.000 1.200 209 R HN 0.127 nan 8.270 nan 0.000 0.541 210 L N 0.086 121.293 121.223 -0.026 0.000 2.333 210 L HA 0.469 4.809 4.340 -0.000 0.000 0.263 210 L C -0.531 176.372 176.870 0.055 0.000 1.014 210 L CA -0.838 54.024 54.840 0.036 0.000 0.820 210 L CB 2.573 44.682 42.059 0.084 0.000 1.352 210 L HN -0.020 nan 8.230 nan 0.000 0.421 211 E N 1.255 121.499 120.200 0.072 0.000 2.272 211 E HA 0.531 4.881 4.350 -0.000 0.000 0.269 211 E C -1.793 174.860 176.600 0.088 0.000 0.877 211 E CA -0.544 55.890 56.400 0.056 0.000 0.755 211 E CB 3.132 32.817 29.700 -0.025 0.000 1.192 211 E HN 0.210 nan 8.360 nan 0.000 0.422 212 F N 1.245 121.105 119.950 -0.151 0.000 2.578 212 F HA 0.688 5.215 4.527 -0.000 0.000 0.311 212 F C -1.023 174.563 175.800 -0.356 0.000 1.094 212 F CA -0.361 57.420 58.000 -0.365 0.000 0.923 212 F CB 2.019 40.617 39.000 -0.669 0.000 1.230 212 F HN 0.560 nan 8.300 nan 0.000 0.450 213 A N 1.753 124.297 122.820 -0.460 0.000 2.574 213 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 213 A C -1.148 176.351 177.584 -0.142 0.000 1.062 213 A CA -0.416 51.542 52.037 -0.132 0.000 0.686 213 A CB 1.653 20.605 19.000 -0.080 0.000 1.285 213 A HN 0.812 nan 8.150 nan 0.000 0.403 214 T N -1.170 113.448 114.554 0.108 0.000 2.909 214 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 214 T C -0.911 173.827 174.700 0.063 0.000 1.073 214 T CA -0.367 61.792 62.100 0.097 0.000 0.999 214 T CB 1.084 70.110 68.868 0.264 0.000 1.098 214 T HN 0.533 nan 8.240 nan 0.000 0.477 215 I N 2.474 123.077 120.570 0.055 0.000 2.437 215 I HA 0.473 4.643 4.170 -0.000 0.000 0.279 215 I C 0.606 176.806 176.117 0.138 0.000 1.028 215 I CA -0.623 60.739 61.300 0.103 0.000 1.142 215 I CB 1.085 39.193 38.000 0.179 0.000 1.266 215 I HN 0.528 nan 8.210 nan 0.000 0.461 216 R N 2.972 123.564 120.500 0.152 0.000 3.412 216 R HA 0.770 5.110 4.340 -0.000 0.000 0.216 216 R C 0.673 177.095 176.300 0.202 0.000 1.677 216 R CA -0.349 55.849 56.100 0.163 0.000 0.931 216 R CB 0.718 31.097 30.300 0.132 0.000 2.019 216 R HN 0.541 nan 8.270 nan 0.000 0.537 217 A N -0.065 122.769 122.820 0.024 0.000 1.988 217 A HA 0.083 4.403 4.320 -0.000 0.000 0.198 217 A C 1.081 178.667 177.584 0.003 0.000 1.507 217 A CA 0.225 52.272 52.037 0.017 0.000 0.901 217 A CB -0.247 18.764 19.000 0.019 0.000 1.007 217 A HN 0.700 nan 8.150 nan 0.000 0.502 218 N N 0.391 119.087 118.700 -0.007 0.000 2.441 218 N HA 0.059 4.799 4.740 -0.000 0.000 0.225 218 N C 0.612 176.106 175.510 -0.026 0.000 1.208 218 N CA 0.685 53.725 53.050 -0.017 0.000 0.847 218 N CB -0.096 38.377 38.487 -0.023 0.000 1.121 218 N HN 0.570 nan 8.380 nan 0.000 0.479 219 E N -0.265 119.918 120.200 -0.028 0.000 3.132 219 E HA -0.362 3.988 4.350 -0.000 0.000 0.362 219 E C -1.069 175.498 176.600 -0.055 0.000 1.473 219 E CA 1.684 58.062 56.400 -0.037 0.000 1.471 219 E CB -0.655 29.044 29.700 -0.002 0.000 1.727 219 E HN 0.360 nan 8.360 nan 0.000 0.509 220 Y N 0.542 120.849 120.300 0.012 0.000 0.000 220 Y HA 0.253 4.803 4.550 -0.000 0.000 0.000 220 Y C -1.598 174.345 175.900 0.071 0.000 0.000 220 Y CA -0.622 57.500 58.100 0.037 0.000 0.000 220 Y CB 0.794 39.270 38.460 0.026 0.000 0.000 220 Y HN 0.348 nan 8.280 nan 0.000 0.000 221 Q N 5.789 125.290 119.800 -0.498 0.000 2.290 221 Q HA 0.384 4.724 4.340 -0.000 0.000 0.259 221 Q C -1.265 174.266 176.000 -0.781 0.000 0.941 221 Q CA -0.938 54.611 55.803 -0.424 0.000 0.912 221 Q CB 2.192 30.825 28.738 -0.175 0.000 1.244 221 Q HN 0.439 nan 8.270 nan 0.000 0.441 222 K N 3.695 123.845 120.400 -0.418 0.000 2.507 222 K HA 0.341 4.661 4.320 -0.000 0.000 0.253 222 K C -1.285 175.397 176.600 0.136 0.000 0.969 222 K CA -0.643 55.499 56.287 -0.240 0.000 0.908 222 K CB 0.685 33.115 32.500 -0.117 0.000 1.127 222 K HN 0.519 nan 8.250 nan 0.000 0.437 223 I N 5.852 126.481 120.570 0.098 0.000 2.281 223 I HA 0.179 4.349 4.170 -0.000 0.000 0.293 223 I C -0.055 176.249 176.117 0.311 0.000 1.085 223 I CA -0.156 61.259 61.300 0.191 0.000 1.257 223 I CB 0.028 38.067 38.000 0.065 0.000 1.430 223 I HN 0.483 nan 8.210 nan 0.000 0.489 224 F N 5.422 125.418 119.950 0.076 0.000 2.629 224 F HA -0.006 4.521 4.527 -0.000 0.000 0.369 224 F C 1.178 177.020 175.800 0.071 0.000 1.125 224 F CA -0.036 58.019 58.000 0.092 0.000 1.330 224 F CB 0.326 39.412 39.000 0.143 0.000 1.071 224 F HN 0.362 nan 8.300 nan 0.000 0.595 225 K N 4.035 124.554 120.400 0.199 0.000 2.087 225 K HA 0.200 4.520 4.320 -0.000 0.000 0.255 225 K C -1.816 174.882 176.600 0.163 0.000 0.988 225 K CA -1.588 54.781 56.287 0.136 0.000 0.915 225 K CB 0.854 33.398 32.500 0.073 0.000 1.043 225 K HN 0.176 nan 8.250 nan 0.000 0.457 226 P HA -0.309 nan 4.420 nan 0.000 0.219 226 P C 1.286 178.712 177.300 0.210 0.000 1.161 226 P CA 1.557 64.808 63.100 0.252 0.000 0.909 226 P CB 0.239 32.090 31.700 0.252 0.000 0.793 227 Q N 0.082 119.935 119.800 0.087 0.000 2.135 227 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 227 Q C 1.943 177.937 176.000 -0.010 0.000 0.981 227 Q CA 1.816 57.606 55.803 -0.022 0.000 0.856 227 Q CB -0.843 27.878 28.738 -0.028 0.000 0.902 227 Q HN 0.360 nan 8.270 nan 0.000 0.425 228 E N -0.389 119.836 120.200 0.042 0.000 2.110 228 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 228 E C 1.999 178.679 176.600 0.134 0.000 0.988 228 E CA 1.286 57.713 56.400 0.044 0.000 0.804 228 E CB -0.156 29.542 29.700 -0.004 0.000 0.745 228 E HN 0.471 nan 8.360 nan 0.000 0.458 229 I N 1.176 121.852 120.570 0.177 0.000 2.286 229 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 229 I C 2.643 178.783 176.117 0.038 0.000 1.104 229 I CA 0.887 62.252 61.300 0.109 0.000 1.397 229 I CB -0.238 37.855 38.000 0.155 0.000 1.072 229 I HN 0.008 nan 8.210 nan 0.000 0.417 230 K N 1.147 121.558 120.400 0.019 0.000 2.074 230 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 230 K C 1.643 178.181 176.600 -0.104 0.000 1.048 230 K CA 2.064 58.267 56.287 -0.139 0.000 0.926 230 K CB -0.038 32.164 32.500 -0.498 0.000 0.713 230 K HN 0.218 nan 8.250 nan 0.000 0.444 231 D N 0.794 121.147 120.400 -0.078 0.000 2.088 231 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 231 D C 1.875 178.146 176.300 -0.047 0.000 0.992 231 D CA 1.367 55.331 54.000 -0.060 0.000 0.831 231 D CB -0.370 40.403 40.800 -0.046 0.000 0.973 231 D HN 0.302 nan 8.370 nan 0.000 0.447 232 I N 0.193 120.741 120.570 -0.037 0.000 2.423 232 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 232 I C 1.935 178.000 176.117 -0.088 0.000 1.151 232 I CA 0.829 62.094 61.300 -0.059 0.000 1.421 232 I CB 0.101 38.049 38.000 -0.087 0.000 1.079 232 I HN -0.073 nan 8.210 nan 0.000 0.431 233 L N -0.288 120.886 121.223 -0.082 0.000 2.093 233 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 233 L C 2.364 179.210 176.870 -0.040 0.000 1.085 233 L CA 1.605 56.408 54.840 -0.061 0.000 0.755 233 L CB -0.595 41.451 42.059 -0.023 0.000 0.904 233 L HN 0.127 nan 8.230 nan 0.000 0.435 234 V N -0.533 119.356 119.914 -0.041 0.000 2.283 234 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 234 V C 2.595 178.672 176.094 -0.028 0.000 1.039 234 V CA 1.328 63.608 62.300 -0.033 0.000 1.016 234 V CB -0.655 31.144 31.823 -0.040 0.000 0.650 234 V HN 0.353 nan 8.190 nan 0.000 0.449 235 K N 1.149 121.531 120.400 -0.030 0.000 2.020 235 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 235 K C 2.108 178.697 176.600 -0.018 0.000 1.050 235 K CA 2.220 58.494 56.287 -0.022 0.000 0.929 235 K CB -1.777 30.711 32.500 -0.020 0.000 0.714 235 K HN 0.696 nan 8.250 nan 0.000 0.443 236 T N -1.580 112.960 114.554 -0.024 0.000 3.155 236 T HA 0.119 4.469 4.350 -0.000 0.000 0.264 236 T C 1.105 175.798 174.700 -0.012 0.000 1.160 236 T CA 0.728 62.817 62.100 -0.017 0.000 1.075 236 T CB -0.649 68.203 68.868 -0.026 0.000 0.921 236 T HN 0.456 nan 8.240 nan 0.000 0.533 237 G N 1.172 109.964 108.800 -0.013 0.000 2.256 237 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.272 237 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.272 237 G C 0.384 175.280 174.900 -0.006 0.000 1.076 237 G CA 0.199 45.294 45.100 -0.009 0.000 0.882 237 G HN 0.622 nan 8.290 nan 0.000 0.497 238 I N -0.552 120.013 120.570 -0.008 0.000 4.439 238 I HA 0.066 4.236 4.170 -0.000 0.000 0.331 238 I C 1.322 177.439 176.117 -0.000 0.000 1.345 238 I CA 0.478 61.777 61.300 -0.003 0.000 1.193 238 I CB -0.241 37.758 38.000 -0.002 0.000 1.221 238 I HN 0.318 nan 8.210 nan 0.000 0.429 239 T N 0.000 114.550 114.554 -0.007 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 239 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658