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 2f16_1_B 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 0.000 174.968 174.900 0.114 0.000 0.946 4 G CA 0.000 45.136 45.100 0.059 0.000 0.502 5 S N -0.620 115.152 115.700 0.119 0.000 2.388 5 S HA 0.009 4.479 4.470 0.000 0.000 0.223 5 S C 2.217 176.903 174.600 0.144 0.000 1.034 5 S CA 0.974 59.297 58.200 0.205 0.000 0.963 5 S CB -0.269 63.010 63.200 0.131 0.000 0.827 5 S HN 0.573 nan 8.310 nan 0.000 0.481 6 R N 1.736 122.266 120.500 0.049 0.000 2.246 6 R HA -0.271 4.069 4.340 0.000 0.000 0.266 6 R C 2.322 178.588 176.300 -0.057 0.000 1.163 6 R CA 1.759 57.861 56.100 0.003 0.000 0.992 6 R CB -0.383 29.909 30.300 -0.013 0.000 0.895 6 R HN 0.331 nan 8.270 nan 0.000 0.465 7 R N -0.399 120.002 120.500 -0.165 0.000 2.103 7 R HA -0.196 4.144 4.340 0.000 0.000 0.242 7 R C 1.127 177.160 176.300 -0.445 0.000 1.142 7 R CA 2.151 58.011 56.100 -0.400 0.000 0.960 7 R CB -0.244 29.622 30.300 -0.722 0.000 0.858 7 R HN 0.395 nan 8.270 nan 0.000 0.439 8 Y N -0.332 119.964 120.300 -0.008 0.000 2.493 8 Y HA 0.200 4.750 4.550 0.000 0.000 0.275 8 Y C -0.110 175.784 175.900 -0.010 0.000 1.183 8 Y CA -0.755 57.340 58.100 -0.010 0.000 1.258 8 Y CB 0.044 38.499 38.460 -0.009 0.000 1.108 8 Y HN -0.037 nan 8.280 nan 0.000 0.521 9 D N 0.036 120.488 120.400 0.087 0.000 2.325 9 D HA 0.078 4.718 4.640 0.000 0.000 0.251 9 D C 0.823 177.138 176.300 0.026 0.000 1.196 9 D CA 0.283 54.316 54.000 0.054 0.000 0.866 9 D CB 1.335 42.156 40.800 0.034 0.000 1.101 9 D HN 0.052 nan 8.370 nan 0.000 0.476 10 S N 3.312 119.028 115.700 0.027 0.000 2.447 10 S HA -0.079 4.391 4.470 0.000 0.000 0.233 10 S C 0.420 175.021 174.600 0.001 0.000 1.006 10 S CA 0.162 58.368 58.200 0.011 0.000 0.957 10 S CB -0.202 63.009 63.200 0.018 0.000 0.773 10 S HN 0.670 nan 8.310 nan 0.000 0.507 11 R N 0.817 121.322 120.500 0.007 0.000 3.144 11 R HA -0.124 4.216 4.340 0.000 0.000 0.255 11 R C 0.898 177.203 176.300 0.010 0.000 0.949 11 R CA 0.659 56.763 56.100 0.007 0.000 0.649 11 R CB -2.628 27.678 30.300 0.010 0.000 1.229 11 R HN 0.619 nan 8.270 nan 0.000 0.440 12 T N -3.646 110.911 114.554 0.005 0.000 2.929 12 T HA -0.152 4.198 4.350 0.000 0.000 0.271 12 T C 1.165 175.857 174.700 -0.013 0.000 1.085 12 T CA 1.390 63.494 62.100 0.007 0.000 1.125 12 T CB -0.136 68.733 68.868 0.003 0.000 0.874 12 T HN 0.611 nan 8.240 nan 0.000 0.494 13 T N -2.067 112.464 114.554 -0.038 0.000 2.950 13 T HA 0.616 4.966 4.350 0.000 0.000 0.288 13 T C -0.313 174.304 174.700 -0.138 0.000 1.035 13 T CA -0.728 61.314 62.100 -0.097 0.000 1.028 13 T CB 1.964 70.764 68.868 -0.114 0.000 1.109 13 T HN 0.307 nan 8.240 nan 0.000 0.514 14 Y N -1.145 119.043 120.300 -0.188 0.000 2.788 14 Y HA 0.110 4.660 4.550 0.000 0.000 0.464 14 Y C -1.078 174.701 175.900 -0.201 0.000 1.276 14 Y CA -0.500 57.514 58.100 -0.142 0.000 2.269 14 Y CB -1.044 37.368 38.460 -0.080 0.000 2.190 14 Y HN 0.848 nan 8.280 nan 0.000 0.595 15 F N 0.239 120.201 119.950 0.021 0.000 2.619 15 F HA 0.557 5.084 4.527 0.000 0.000 0.308 15 F C -0.124 175.621 175.800 -0.092 0.000 1.097 15 F CA -0.669 57.289 58.000 -0.070 0.000 0.953 15 F CB 1.913 40.883 39.000 -0.049 0.000 1.287 15 F HN 0.308 nan 8.300 nan 0.000 0.446 16 S N 1.727 117.377 115.700 -0.083 0.000 2.652 16 S HA 0.461 4.931 4.470 0.000 0.000 0.270 16 S C -2.239 172.348 174.600 -0.021 0.000 1.243 16 S CA -1.120 56.943 58.200 -0.229 0.000 0.999 16 S CB 1.628 64.431 63.200 -0.661 0.000 0.973 16 S HN 0.380 nan 8.310 nan 0.000 0.544 17 P HA -0.036 nan 4.420 nan 0.000 0.221 17 P C 0.319 177.594 177.300 -0.042 0.000 1.145 17 P CA 1.055 64.162 63.100 0.012 0.000 0.795 17 P CB -0.039 31.685 31.700 0.041 0.000 0.775 18 E N -1.748 118.415 120.200 -0.061 0.000 2.465 18 E HA 0.233 4.583 4.350 0.000 0.000 0.191 18 E C 1.621 178.148 176.600 -0.122 0.000 1.053 18 E CA 0.553 56.906 56.400 -0.078 0.000 0.869 18 E CB -0.884 28.782 29.700 -0.057 0.000 0.977 18 E HN 0.107 nan 8.360 nan 0.000 0.483 19 G N 0.701 109.403 108.800 -0.164 0.000 2.302 19 G HA2 -0.411 3.549 3.960 0.000 0.000 0.263 19 G HA3 -0.411 3.549 3.960 0.000 0.000 0.263 19 G C 0.857 175.723 174.900 -0.056 0.000 0.995 19 G CA 0.348 45.272 45.100 -0.294 0.000 0.622 19 G HN 0.649 nan 8.290 nan 0.000 0.538 20 A N -0.181 122.644 122.820 0.008 0.000 2.474 20 A HA 0.485 4.805 4.320 0.000 0.000 0.286 20 A C 1.767 179.359 177.584 0.013 0.000 1.196 20 A CA 0.907 52.952 52.037 0.013 0.000 0.924 20 A CB -0.266 18.745 19.000 0.018 0.000 1.120 20 A HN 1.266 nan 8.150 nan 0.000 0.530 21 V N -0.908 118.946 119.914 -0.101 0.000 4.156 21 V HA -0.199 3.921 4.120 0.000 0.000 0.266 21 V C 1.778 177.941 176.094 0.115 0.000 0.846 21 V CA 1.684 63.930 62.300 -0.089 0.000 0.872 21 V CB -1.242 30.441 31.823 -0.234 0.000 1.145 21 V HN 0.884 nan 8.190 nan 0.000 0.401 22 Y N -0.147 120.010 120.300 -0.240 0.000 2.066 22 Y HA -0.380 4.170 4.550 0.000 0.000 0.235 22 Y C 2.682 178.138 175.900 -0.741 0.000 1.262 22 Y CA 2.529 60.303 58.100 -0.543 0.000 1.032 22 Y CB -1.003 37.241 38.460 -0.360 0.000 0.832 22 Y HN 0.416 nan 8.280 nan 0.000 0.520 23 Q N -0.291 119.407 119.800 -0.170 0.000 2.112 23 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 23 Q C 2.559 178.519 176.000 -0.066 0.000 0.987 23 Q CA 1.681 57.434 55.803 -0.083 0.000 0.858 23 Q CB -0.985 27.756 28.738 0.005 0.000 0.905 23 Q HN 0.478 nan 8.270 nan 0.000 0.420 24 V N 1.668 121.534 119.914 -0.079 0.000 2.343 24 V HA -0.224 3.896 4.120 0.000 0.000 0.247 24 V C 2.271 178.345 176.094 -0.032 0.000 1.051 24 V CA 1.738 64.018 62.300 -0.033 0.000 1.036 24 V CB -0.453 31.352 31.823 -0.031 0.000 0.654 24 V HN 0.308 nan 8.190 nan 0.000 0.451 25 E N -0.279 119.855 120.200 -0.110 0.000 2.058 25 E HA -0.208 4.142 4.350 0.000 0.000 0.194 25 E C 2.171 178.837 176.600 0.110 0.000 0.997 25 E CA 1.586 57.953 56.400 -0.054 0.000 0.801 25 E CB -0.460 29.152 29.700 -0.146 0.000 0.746 25 E HN 0.710 nan 8.360 nan 0.000 0.450 26 Y N 0.535 120.877 120.300 0.070 0.000 2.314 26 Y HA 0.076 4.626 4.550 0.000 0.000 0.293 26 Y C 2.406 178.334 175.900 0.046 0.000 1.129 26 Y CA 0.170 58.308 58.100 0.063 0.000 1.201 26 Y CB -1.232 37.269 38.460 0.068 0.000 0.999 26 Y HN 0.004 nan 8.280 nan 0.000 0.541 27 A N 0.295 123.219 122.820 0.174 0.000 1.902 27 A HA -0.120 4.200 4.320 0.000 0.000 0.217 27 A C 2.336 179.964 177.584 0.072 0.000 1.181 27 A CA 1.334 53.432 52.037 0.102 0.000 0.623 27 A CB -1.091 17.948 19.000 0.064 0.000 0.818 27 A HN 0.431 nan 8.150 nan 0.000 0.443 28 L N -0.806 120.454 121.223 0.062 0.000 2.046 28 L HA -0.219 4.121 4.340 0.000 0.000 0.208 28 L C 2.671 179.552 176.870 0.019 0.000 1.077 28 L CA 1.806 56.663 54.840 0.028 0.000 0.747 28 L CB -0.449 41.625 42.059 0.025 0.000 0.896 28 L HN 0.498 nan 8.230 nan 0.000 0.432 29 E N -0.277 119.964 120.200 0.069 0.000 2.160 29 E HA -0.237 4.113 4.350 0.000 0.000 0.195 29 E C 2.258 178.891 176.600 0.055 0.000 0.991 29 E CA 1.645 58.076 56.400 0.052 0.000 0.810 29 E CB -0.147 29.639 29.700 0.143 0.000 0.742 29 E HN 0.284 nan 8.360 nan 0.000 0.466 30 S N -0.785 114.984 115.700 0.115 0.000 2.355 30 S HA -0.074 4.396 4.470 0.000 0.000 0.222 30 S C 1.848 176.499 174.600 0.085 0.000 1.031 30 S CA 1.139 59.434 58.200 0.158 0.000 0.993 30 S CB -0.293 62.968 63.200 0.101 0.000 0.859 30 S HN 0.336 nan 8.310 nan 0.000 0.453 31 I N 2.842 123.417 120.570 0.008 0.000 2.264 31 I HA -0.127 4.043 4.170 0.000 0.000 0.248 31 I C 2.684 178.752 176.117 -0.081 0.000 1.111 31 I CA 1.756 63.033 61.300 -0.038 0.000 1.382 31 I CB -2.055 35.912 38.000 -0.056 0.000 1.060 31 I HN 0.540 nan 8.210 nan 0.000 0.418 32 S N 0.215 115.820 115.700 -0.158 0.000 2.465 32 S HA -0.195 4.275 4.470 0.000 0.000 0.241 32 S C 1.598 176.002 174.600 -0.326 0.000 1.000 32 S CA 1.049 59.093 58.200 -0.261 0.000 0.964 32 S CB -0.727 62.269 63.200 -0.341 0.000 0.763 32 S HN 0.530 nan 8.310 nan 0.000 0.512 33 H N 0.776 119.834 119.070 -0.020 0.000 2.551 33 H HA 0.552 5.108 4.556 0.000 0.000 0.271 33 H C 1.012 176.325 175.328 -0.025 0.000 0.984 33 H CA 0.320 56.356 56.048 -0.020 0.000 1.164 33 H CB -0.157 29.595 29.762 -0.017 0.000 1.437 33 H HN 0.566 nan 8.280 nan 0.000 0.550 34 A N 0.971 123.815 122.820 0.040 0.000 2.322 34 A HA 0.486 4.806 4.320 0.000 0.000 0.269 34 A C 1.014 178.591 177.584 -0.011 0.000 1.094 34 A CA 0.080 52.123 52.037 0.011 0.000 0.807 34 A CB 0.134 19.123 19.000 -0.019 0.000 1.047 34 A HN 0.314 nan 8.150 nan 0.000 0.487 35 G N 0.905 109.699 108.800 -0.011 0.000 2.368 35 G HA2 0.366 4.326 3.960 0.000 0.000 0.233 35 G HA3 0.366 4.326 3.960 0.000 0.000 0.233 35 G C 0.268 175.147 174.900 -0.036 0.000 1.267 35 G CA 0.310 45.398 45.100 -0.019 0.000 0.873 35 G HN 0.772 nan 8.290 nan 0.000 0.539 36 T N 1.165 115.696 114.554 -0.038 0.000 2.901 36 T HA 0.494 4.844 4.350 0.000 0.000 0.301 36 T C 0.566 175.230 174.700 -0.061 0.000 1.012 36 T CA 0.618 62.686 62.100 -0.054 0.000 1.135 36 T CB 1.270 70.109 68.868 -0.049 0.000 0.936 36 T HN 0.919 nan 8.240 nan 0.000 0.539 37 A N 3.742 126.514 122.820 -0.080 0.000 2.365 37 A HA 0.811 5.131 4.320 0.000 0.000 0.318 37 A C -0.739 176.777 177.584 -0.113 0.000 1.091 37 A CA -0.775 51.205 52.037 -0.094 0.000 0.763 37 A CB 0.991 19.938 19.000 -0.090 0.000 1.248 37 A HN 0.759 nan 8.150 nan 0.000 0.442 38 I N 1.393 121.886 120.570 -0.129 0.000 2.647 38 I HA 0.578 4.748 4.170 0.000 0.000 0.295 38 I C 0.268 176.292 176.117 -0.155 0.000 1.078 38 I CA -0.372 60.846 61.300 -0.135 0.000 1.048 38 I CB 2.183 40.119 38.000 -0.107 0.000 1.239 38 I HN 0.795 nan 8.210 nan 0.000 0.421 39 G N 6.479 115.198 108.800 -0.135 0.000 2.626 39 G HA2 0.756 4.716 3.960 0.000 0.000 0.304 39 G HA3 0.756 4.716 3.960 0.000 0.000 0.304 39 G C -1.160 173.685 174.900 -0.092 0.000 1.385 39 G CA -0.289 44.744 45.100 -0.112 0.000 0.957 39 G HN 0.438 nan 8.290 nan 0.000 0.504 40 I N 2.868 123.396 120.570 -0.071 0.000 2.447 40 I HA 0.345 4.515 4.170 0.000 0.000 0.287 40 I C -0.111 176.016 176.117 0.016 0.000 1.023 40 I CA -0.650 60.636 61.300 -0.024 0.000 1.083 40 I CB 2.331 40.352 38.000 0.035 0.000 1.245 40 I HN 0.266 nan 8.210 nan 0.000 0.434 41 M N 6.331 125.958 119.600 0.045 0.000 2.113 41 M HA 0.637 5.117 4.480 0.000 0.000 0.352 41 M C -0.449 175.939 176.300 0.147 0.000 1.170 41 M CA -0.113 55.226 55.300 0.064 0.000 1.053 41 M CB 1.288 33.928 32.600 0.067 0.000 1.601 41 M HN 0.784 nan 8.290 nan 0.000 0.459 42 A N 3.174 126.011 122.820 0.028 0.000 2.580 42 A HA 0.632 4.952 4.320 0.000 0.000 0.275 42 A C 0.847 178.433 177.584 0.004 0.000 1.321 42 A CA 0.100 52.152 52.037 0.024 0.000 0.924 42 A CB 0.309 19.294 19.000 -0.026 0.000 1.512 42 A HN 0.895 nan 8.150 nan 0.000 0.492 43 S N -0.611 115.098 115.700 0.015 0.000 2.458 43 S HA -0.026 4.444 4.470 0.000 0.000 0.223 43 S C 0.494 175.153 174.600 0.098 0.000 1.019 43 S CA 0.975 59.221 58.200 0.076 0.000 0.937 43 S CB -0.146 63.093 63.200 0.065 0.000 0.788 43 S HN 0.752 nan 8.310 nan 0.000 0.511 44 D N 0.569 120.968 120.400 -0.002 0.000 2.462 44 D HA 0.465 5.105 4.640 0.000 0.000 0.221 44 D C 0.719 176.898 176.300 -0.203 0.000 1.173 44 D CA 0.146 54.162 54.000 0.026 0.000 0.831 44 D CB 0.312 41.139 40.800 0.046 0.000 1.001 44 D HN 0.532 nan 8.370 nan 0.000 0.499 45 G N -0.341 108.043 108.800 -0.693 0.000 2.324 45 G HA2 0.384 4.344 3.960 0.000 0.000 0.293 45 G HA3 0.384 4.344 3.960 0.000 0.000 0.293 45 G C -1.967 172.534 174.900 -0.664 0.000 1.297 45 G CA -0.970 43.572 45.100 -0.929 0.000 0.853 45 G HN 0.100 nan 8.290 nan 0.000 0.535 46 I N -0.428 119.931 120.570 -0.351 0.000 2.730 46 I HA 0.612 4.782 4.170 0.000 0.000 0.298 46 I C -0.481 175.579 176.117 -0.094 0.000 1.089 46 I CA -1.261 59.950 61.300 -0.150 0.000 1.041 46 I CB 2.454 40.436 38.000 -0.030 0.000 1.235 46 I HN 0.326 nan 8.210 nan 0.000 0.423 47 V N 6.084 125.939 119.914 -0.098 0.000 2.495 47 V HA 0.513 4.633 4.120 0.000 0.000 0.298 47 V C -0.389 175.539 176.094 -0.277 0.000 1.031 47 V CA -0.545 61.646 62.300 -0.181 0.000 0.871 47 V CB 2.097 33.851 31.823 -0.115 0.000 0.988 47 V HN 0.443 nan 8.190 nan 0.000 0.432 48 L N 4.147 125.097 121.223 -0.456 0.000 2.356 48 L HA 0.901 5.241 4.340 0.000 0.000 0.277 48 L C -0.136 176.267 176.870 -0.779 0.000 0.996 48 L CA -0.448 54.125 54.840 -0.444 0.000 0.822 48 L CB 1.908 43.796 42.059 -0.285 0.000 1.256 48 L HN 0.776 nan 8.230 nan 0.000 0.413 49 A N 3.078 125.542 122.820 -0.594 0.000 2.449 49 A HA 0.984 5.304 4.320 0.000 0.000 0.302 49 A C -1.166 176.277 177.584 -0.234 0.000 1.048 49 A CA -0.372 51.322 52.037 -0.573 0.000 0.708 49 A CB 2.052 20.785 19.000 -0.445 0.000 1.274 49 A HN 0.766 nan 8.150 nan 0.000 0.410 50 A N 0.919 123.661 122.820 -0.130 0.000 2.549 50 A HA 0.731 5.051 4.320 0.000 0.000 0.297 50 A C -0.934 176.634 177.584 -0.026 0.000 1.061 50 A CA -0.400 51.592 52.037 -0.075 0.000 0.690 50 A CB 1.238 20.188 19.000 -0.084 0.000 1.287 50 A HN 0.848 nan 8.150 nan 0.000 0.402 51 E N 1.221 121.407 120.200 -0.023 0.000 2.134 51 E HA 0.381 4.731 4.350 0.000 0.000 0.278 51 E C -0.447 176.142 176.600 -0.019 0.000 0.959 51 E CA -0.601 55.792 56.400 -0.011 0.000 0.783 51 E CB 0.671 30.365 29.700 -0.009 0.000 1.095 51 E HN 0.555 nan 8.360 nan 0.000 0.399 52 R N 3.458 123.946 120.500 -0.020 0.000 2.421 52 R HA 0.065 4.405 4.340 0.000 0.000 0.305 52 R C 0.168 176.457 176.300 -0.019 0.000 1.039 52 R CA 0.133 56.220 56.100 -0.023 0.000 1.003 52 R CB 0.585 30.866 30.300 -0.032 0.000 0.959 52 R HN 0.308 nan 8.270 nan 0.000 0.427 53 K N 3.072 123.464 120.400 -0.014 0.000 2.249 53 K HA 0.131 4.451 4.320 0.000 0.000 0.280 53 K C -0.629 175.964 176.600 -0.011 0.000 1.033 53 K CA -0.375 55.906 56.287 -0.009 0.000 0.946 53 K CB 0.769 33.267 32.500 -0.002 0.000 1.005 53 K HN 0.329 nan 8.250 nan 0.000 0.469 54 V N 2.216 122.122 119.914 -0.013 0.000 3.605 54 V HA -0.268 3.852 4.120 0.000 0.000 0.507 54 V C -0.286 175.796 176.094 -0.020 0.000 0.682 54 V CA 1.252 63.543 62.300 -0.015 0.000 2.051 54 V CB -1.649 30.167 31.823 -0.012 0.000 2.472 54 V HN 1.124 nan 8.190 nan 0.000 0.509 55 T N 1.647 116.186 114.554 -0.025 0.000 2.812 55 T HA 0.892 5.242 4.350 0.000 0.000 0.294 55 T C -0.523 174.159 174.700 -0.030 0.000 1.159 55 T CA -0.149 61.931 62.100 -0.033 0.000 1.008 55 T CB 2.310 71.148 68.868 -0.050 0.000 1.289 55 T HN 1.644 nan 8.240 nan 0.000 0.514 56 S N -1.365 114.315 115.700 -0.032 0.000 2.638 56 S HA 0.528 4.998 4.470 0.000 0.000 0.274 56 S C 0.970 175.553 174.600 -0.029 0.000 1.157 56 S CA -0.215 57.969 58.200 -0.026 0.000 0.826 56 S CB 1.284 64.473 63.200 -0.018 0.000 1.139 56 S HN 0.790 nan 8.310 nan 0.000 0.474 57 T N 2.473 117.015 114.554 -0.021 0.000 2.833 57 T HA -0.010 4.340 4.350 0.000 0.000 0.269 57 T C 1.321 176.013 174.700 -0.014 0.000 1.054 57 T CA 1.057 63.147 62.100 -0.017 0.000 1.135 57 T CB -0.195 68.668 68.868 -0.008 0.000 0.869 57 T HN 0.437 nan 8.240 nan 0.000 0.466 58 L N 0.272 121.489 121.223 -0.011 0.000 2.567 58 L HA 0.363 4.703 4.340 0.000 0.000 0.225 58 L C 0.646 177.511 176.870 -0.009 0.000 1.119 58 L CA 0.027 54.863 54.840 -0.007 0.000 0.871 58 L CB -1.555 40.502 42.059 -0.004 0.000 1.036 58 L HN 0.284 nan 8.230 nan 0.000 0.459 59 L N 1.560 122.773 121.223 -0.016 0.000 2.534 59 L HA 0.019 4.359 4.340 0.000 0.000 0.271 59 L C 0.658 177.518 176.870 -0.016 0.000 1.178 59 L CA 0.200 55.030 54.840 -0.017 0.000 0.907 59 L CB 0.199 42.242 42.059 -0.025 0.000 1.164 59 L HN 0.057 nan 8.230 nan 0.000 0.482 60 E N 3.550 123.746 120.200 -0.007 0.000 1.944 60 E HA -0.010 4.340 4.350 0.000 0.000 0.272 60 E C 0.666 177.263 176.600 -0.004 0.000 1.195 60 E CA 0.578 56.977 56.400 -0.001 0.000 0.926 60 E CB 0.522 30.226 29.700 0.006 0.000 1.051 60 E HN 0.711 nan 8.360 nan 0.000 0.404 61 Q N 3.014 122.808 119.800 -0.010 0.000 2.187 61 Q HA -0.121 4.219 4.340 0.000 0.000 0.199 61 Q C 0.127 176.133 176.000 0.010 0.000 0.957 61 Q CA 1.043 56.837 55.803 -0.014 0.000 0.857 61 Q CB 0.269 28.981 28.738 -0.043 0.000 0.929 61 Q HN 0.562 nan 8.270 nan 0.000 0.453 62 D N 1.005 121.420 120.400 0.025 0.000 2.422 62 D HA -0.043 4.597 4.640 0.000 0.000 0.245 62 D C -0.023 176.292 176.300 0.025 0.000 1.102 62 D CA 0.687 54.708 54.000 0.035 0.000 0.981 62 D CB -0.280 40.542 40.800 0.037 0.000 0.877 62 D HN 0.113 nan 8.370 nan 0.000 0.522 63 S N -1.315 114.386 115.700 0.001 0.000 3.502 63 S HA -0.175 4.295 4.470 0.000 0.000 0.850 63 S C -0.469 174.106 174.600 -0.041 0.000 1.225 63 S CA 0.564 58.758 58.200 -0.012 0.000 0.900 63 S CB -0.277 62.914 63.200 -0.015 0.000 0.562 63 S HN 0.246 nan 8.310 nan 0.000 0.306 64 T N 3.067 117.584 114.554 -0.062 0.000 3.578 64 T HA 0.533 4.883 4.350 0.000 0.000 0.343 64 T C 0.088 174.708 174.700 -0.132 0.000 1.126 64 T CA -0.068 61.926 62.100 -0.177 0.000 1.092 64 T CB 1.364 70.080 68.868 -0.253 0.000 1.160 64 T HN 0.823 nan 8.240 nan 0.000 0.469 65 E N 1.103 121.214 120.200 -0.148 0.000 2.655 65 E HA 0.283 4.633 4.350 0.000 0.000 0.212 65 E C 0.708 177.372 176.600 0.107 0.000 0.927 65 E CA -0.466 55.965 56.400 0.052 0.000 1.406 65 E CB 0.470 30.195 29.700 0.042 0.000 1.385 65 E HN 0.369 nan 8.360 nan 0.000 0.748 66 K N 0.005 120.368 120.400 -0.062 0.000 2.544 66 K HA 0.275 4.595 4.320 0.000 0.000 0.213 66 K C -0.514 176.071 176.600 -0.024 0.000 1.392 66 K CA -0.220 56.077 56.287 0.017 0.000 0.980 66 K CB 1.248 33.732 32.500 -0.027 0.000 1.177 66 K HN -0.075 nan 8.250 nan 0.000 0.570 67 L N 1.687 122.758 121.223 -0.255 0.000 2.319 67 L HA 0.403 4.743 4.340 0.000 0.000 0.281 67 L C -1.301 175.331 176.870 -0.396 0.000 1.005 67 L CA -0.532 54.185 54.840 -0.204 0.000 0.828 67 L CB 0.741 42.694 42.059 -0.177 0.000 1.227 67 L HN -0.005 nan 8.230 nan 0.000 0.415 68 Y N 1.869 122.165 120.300 -0.007 0.000 2.462 68 Y HA 0.448 4.998 4.550 0.000 0.000 0.346 68 Y C 0.126 176.018 175.900 -0.013 0.000 0.976 68 Y CA -0.896 57.203 58.100 -0.002 0.000 1.044 68 Y CB 2.108 40.573 38.460 0.009 0.000 1.230 68 Y HN 0.357 nan 8.280 nan 0.000 0.455 69 K N 3.257 123.743 120.400 0.143 0.000 2.276 69 K HA 0.344 4.664 4.320 0.000 0.000 0.285 69 K C 0.009 176.657 176.600 0.081 0.000 1.062 69 K CA -0.032 56.305 56.287 0.084 0.000 0.918 69 K CB 0.458 32.995 32.500 0.062 0.000 1.055 69 K HN 0.845 nan 8.250 nan 0.000 0.477 70 L N 2.747 124.000 121.223 0.051 0.000 2.221 70 L HA 0.134 4.474 4.340 0.000 0.000 0.202 70 L C 1.118 178.005 176.870 0.028 0.000 1.074 70 L CA 0.514 55.368 54.840 0.023 0.000 0.795 70 L CB -0.034 42.024 42.059 -0.001 0.000 0.960 70 L HN 0.733 nan 8.230 nan 0.000 0.458 71 N N -1.797 116.925 118.700 0.038 0.000 3.343 71 N HA 0.100 4.840 4.740 0.000 0.000 0.330 71 N C -0.484 175.058 175.510 0.054 0.000 1.560 71 N CA -0.601 52.473 53.050 0.040 0.000 0.752 71 N CB 1.748 40.254 38.487 0.032 0.000 1.863 71 N HN -0.215 nan 8.380 nan 0.000 0.636 72 D N -0.176 120.261 120.400 0.062 0.000 2.339 72 D HA 0.142 4.782 4.640 0.000 0.000 0.217 72 D C 0.140 176.490 176.300 0.084 0.000 1.050 72 D CA 0.848 54.892 54.000 0.073 0.000 0.856 72 D CB 0.417 41.263 40.800 0.077 0.000 0.922 72 D HN 0.348 nan 8.370 nan 0.000 0.518 73 K N -0.685 119.769 120.400 0.090 0.000 2.481 73 K HA 0.288 4.608 4.320 0.000 0.000 0.210 73 K C 0.337 177.016 176.600 0.132 0.000 1.161 73 K CA 0.080 56.442 56.287 0.125 0.000 1.023 73 K CB 2.012 34.604 32.500 0.154 0.000 0.971 73 K HN -0.019 nan 8.250 nan 0.000 0.577 74 I N 0.952 121.579 120.570 0.096 0.000 2.608 74 I HA 0.522 4.692 4.170 0.000 0.000 0.295 74 I C -0.865 175.299 176.117 0.080 0.000 1.049 74 I CA -1.042 60.318 61.300 0.100 0.000 1.063 74 I CB 2.152 40.197 38.000 0.075 0.000 1.248 74 I HN -0.096 nan 8.210 nan 0.000 0.424 75 A N 4.491 127.363 122.820 0.086 0.000 2.594 75 A HA 0.926 5.246 4.320 0.000 0.000 0.291 75 A C -1.188 176.416 177.584 0.035 0.000 1.105 75 A CA -0.638 51.431 52.037 0.053 0.000 0.694 75 A CB 2.044 21.064 19.000 0.034 0.000 1.291 75 A HN 0.663 nan 8.150 nan 0.000 0.410 76 V N -2.550 117.369 119.914 0.008 0.000 2.962 76 V HA 0.973 5.093 4.120 0.000 0.000 0.313 76 V C -0.086 176.038 176.094 0.049 0.000 1.099 76 V CA -0.432 61.840 62.300 -0.046 0.000 0.971 76 V CB 1.314 32.997 31.823 -0.233 0.000 1.028 76 V HN 2.128 nan 8.190 nan 0.000 0.430 77 A N 2.518 125.358 122.820 0.034 0.000 2.318 77 A HA 0.876 5.196 4.320 0.000 0.000 0.324 77 A C -0.552 177.076 177.584 0.075 0.000 1.170 77 A CA -0.679 51.374 52.037 0.028 0.000 0.810 77 A CB 1.440 20.413 19.000 -0.046 0.000 1.198 77 A HN 1.278 nan 8.150 nan 0.000 0.484 78 V N 1.150 121.108 119.914 0.074 0.000 2.547 78 V HA 0.757 4.877 4.120 0.000 0.000 0.299 78 V C 0.367 176.408 176.094 -0.089 0.000 1.040 78 V CA -0.080 62.203 62.300 -0.027 0.000 0.913 78 V CB 1.582 33.444 31.823 0.065 0.000 0.992 78 V HN 1.263 nan 8.190 nan 0.000 0.449 79 A N 3.024 125.736 122.820 -0.181 0.000 2.499 79 A HA 0.924 5.244 4.320 0.000 0.000 0.280 79 A C 0.136 177.628 177.584 -0.153 0.000 1.135 79 A CA 0.275 52.232 52.037 -0.133 0.000 0.744 79 A CB 1.041 19.968 19.000 -0.122 0.000 1.213 79 A HN 1.757 nan 8.150 nan 0.000 0.434 80 G N 0.748 109.488 108.800 -0.101 0.000 2.288 80 G HA2 0.265 4.225 3.960 0.000 0.000 0.227 80 G HA3 0.265 4.225 3.960 0.000 0.000 0.227 80 G C -1.322 173.545 174.900 -0.056 0.000 1.339 80 G CA -0.910 44.141 45.100 -0.082 0.000 1.057 80 G HN 0.803 nan 8.290 nan 0.000 0.470 81 L N 2.564 123.757 121.223 -0.050 0.000 2.456 81 L HA 0.247 4.587 4.340 0.000 0.000 0.277 81 L C 2.174 179.026 176.870 -0.031 0.000 1.124 81 L CA 0.867 55.692 54.840 -0.025 0.000 0.880 81 L CB -0.175 41.878 42.059 -0.009 0.000 1.192 81 L HN 0.796 nan 8.230 nan 0.000 0.463 82 T N 2.465 117.014 114.554 -0.009 0.000 2.684 82 T HA -0.227 4.123 4.350 0.000 0.000 0.267 82 T C 1.933 176.624 174.700 -0.014 0.000 1.036 82 T CA 1.738 63.841 62.100 0.004 0.000 1.148 82 T CB 0.143 69.043 68.868 0.052 0.000 0.863 82 T HN 0.738 nan 8.240 nan 0.000 0.436 83 A N 2.003 124.826 122.820 0.004 0.000 1.908 83 A HA -0.198 4.122 4.320 0.000 0.000 0.218 83 A C 2.110 179.709 177.584 0.025 0.000 1.181 83 A CA 2.036 54.079 52.037 0.010 0.000 0.627 83 A CB -0.799 18.210 19.000 0.016 0.000 0.818 83 A HN 0.386 nan 8.150 nan 0.000 0.445 84 D N -0.135 120.290 120.400 0.042 0.000 2.117 84 D HA -0.007 4.633 4.640 0.000 0.000 0.197 84 D C 2.226 178.573 176.300 0.078 0.000 0.987 84 D CA 1.502 55.583 54.000 0.136 0.000 0.829 84 D CB -0.401 40.494 40.800 0.159 0.000 0.961 84 D HN 0.428 nan 8.370 nan 0.000 0.460 85 A N 0.914 123.717 122.820 -0.029 0.000 1.902 85 A HA -0.210 4.110 4.320 0.000 0.000 0.217 85 A C 2.027 179.577 177.584 -0.056 0.000 1.181 85 A CA 1.403 53.407 52.037 -0.056 0.000 0.623 85 A CB -0.474 18.440 19.000 -0.143 0.000 0.818 85 A HN 0.188 nan 8.150 nan 0.000 0.443 86 E N -0.600 119.528 120.200 -0.119 0.000 2.077 86 E HA -0.181 4.169 4.350 0.000 0.000 0.193 86 E C 1.841 178.396 176.600 -0.075 0.000 0.989 86 E CA 1.178 57.484 56.400 -0.157 0.000 0.800 86 E CB -0.319 29.310 29.700 -0.118 0.000 0.746 86 E HN 0.555 nan 8.360 nan 0.000 0.452 87 I N 1.211 121.773 120.570 -0.014 0.000 2.163 87 I HA -0.286 3.884 4.170 0.000 0.000 0.243 87 I C 2.350 178.434 176.117 -0.055 0.000 1.085 87 I CA 1.347 62.656 61.300 0.016 0.000 1.347 87 I CB -0.732 37.350 38.000 0.135 0.000 1.044 87 I HN 0.099 nan 8.210 nan 0.000 0.408 88 L N -0.598 120.549 121.223 -0.127 0.000 2.056 88 L HA -0.182 4.158 4.340 0.000 0.000 0.207 88 L C 2.516 179.300 176.870 -0.142 0.000 1.078 88 L CA 1.230 55.956 54.840 -0.190 0.000 0.749 88 L CB -0.495 41.455 42.059 -0.181 0.000 0.901 88 L HN 0.184 nan 8.230 nan 0.000 0.433 89 I N 0.251 120.748 120.570 -0.122 0.000 2.226 89 I HA -0.326 3.844 4.170 0.000 0.000 0.245 89 I C 2.351 178.405 176.117 -0.105 0.000 1.100 89 I CA 1.681 62.881 61.300 -0.167 0.000 1.374 89 I CB -0.364 37.504 38.000 -0.220 0.000 1.057 89 I HN 0.371 nan 8.210 nan 0.000 0.413 90 N N 0.468 119.123 118.700 -0.075 0.000 2.120 90 N HA -0.212 4.528 4.740 0.000 0.000 0.188 90 N C 1.910 177.408 175.510 -0.020 0.000 1.024 90 N CA 2.277 55.306 53.050 -0.034 0.000 0.852 90 N CB -0.199 38.278 38.487 -0.016 0.000 1.003 90 N HN 0.422 nan 8.380 nan 0.000 0.424 91 T N -2.517 112.019 114.554 -0.030 0.000 2.788 91 T HA 0.014 4.364 4.350 0.000 0.000 0.268 91 T C 1.947 176.646 174.700 -0.002 0.000 1.044 91 T CA 1.220 63.313 62.100 -0.012 0.000 1.139 91 T CB -0.798 68.053 68.868 -0.028 0.000 0.867 91 T HN 0.254 nan 8.240 nan 0.000 0.454 92 A N 2.391 125.185 122.820 -0.043 0.000 1.865 92 A HA -0.093 4.227 4.320 0.000 0.000 0.217 92 A C 2.604 180.193 177.584 0.008 0.000 1.191 92 A CA 1.694 53.712 52.037 -0.032 0.000 0.623 92 A CB -0.780 18.150 19.000 -0.117 0.000 0.826 92 A HN 0.589 nan 8.150 nan 0.000 0.444 93 R N -1.029 119.467 120.500 -0.007 0.000 2.159 93 R HA -0.121 4.219 4.340 0.000 0.000 0.237 93 R C 1.737 178.055 176.300 0.031 0.000 1.131 93 R CA 1.373 57.479 56.100 0.010 0.000 0.982 93 R CB -0.442 29.864 30.300 0.010 0.000 0.868 93 R HN 0.485 nan 8.270 nan 0.000 0.453 94 I N -0.670 119.927 120.570 0.044 0.000 2.333 94 I HA -0.169 4.001 4.170 0.000 0.000 0.246 94 I C 2.274 178.456 176.117 0.107 0.000 1.106 94 I CA 1.363 62.700 61.300 0.062 0.000 1.411 94 I CB -0.956 37.078 38.000 0.056 0.000 1.082 94 I HN 0.117 nan 8.210 nan 0.000 0.420 95 H N 1.357 120.433 119.070 0.010 0.000 2.387 95 H HA -0.088 4.468 4.556 0.000 0.000 0.299 95 H C 2.100 177.466 175.328 0.063 0.000 1.099 95 H CA 1.597 57.661 56.048 0.028 0.000 1.315 95 H CB -0.090 29.669 29.762 -0.005 0.000 1.380 95 H HN 0.247 nan 8.280 nan 0.000 0.513 96 A N 0.511 123.305 122.820 -0.043 0.000 1.858 96 A HA -0.188 4.132 4.320 0.000 0.000 0.216 96 A C 2.324 179.914 177.584 0.011 0.000 1.190 96 A CA 1.675 53.666 52.037 -0.078 0.000 0.617 96 A CB -0.447 18.532 19.000 -0.035 0.000 0.827 96 A HN 0.461 nan 8.150 nan 0.000 0.443 97 Q N 0.163 119.981 119.800 0.030 0.000 2.135 97 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 97 Q C 1.852 177.875 176.000 0.038 0.000 0.981 97 Q CA 1.524 57.350 55.803 0.039 0.000 0.856 97 Q CB -0.645 28.113 28.738 0.033 0.000 0.902 97 Q HN 0.662 nan 8.270 nan 0.000 0.425 98 N N 0.097 118.825 118.700 0.047 0.000 2.084 98 N HA -0.172 4.568 4.740 0.000 0.000 0.190 98 N C 1.659 177.176 175.510 0.010 0.000 1.030 98 N CA 1.061 54.133 53.050 0.036 0.000 0.849 98 N CB -0.651 37.893 38.487 0.095 0.000 1.012 98 N HN 0.312 nan 8.380 nan 0.000 0.423 99 Y N 1.244 121.497 120.300 -0.077 0.000 2.114 99 Y HA -0.203 4.347 4.550 0.000 0.000 0.282 99 Y C 2.299 178.218 175.900 0.033 0.000 1.165 99 Y CA 1.304 59.394 58.100 -0.016 0.000 1.148 99 Y CB -0.523 37.871 38.460 -0.111 0.000 0.972 99 Y HN 0.030 nan 8.280 nan 0.000 0.504 100 L N 1.042 122.363 121.223 0.163 0.000 2.079 100 L HA -0.205 4.135 4.340 0.000 0.000 0.210 100 L C 2.316 179.179 176.870 -0.011 0.000 1.081 100 L CA 2.130 57.031 54.840 0.101 0.000 0.752 100 L CB -0.805 41.310 42.059 0.093 0.000 0.896 100 L HN 0.239 nan 8.230 nan 0.000 0.433 101 K N -1.899 118.472 120.400 -0.048 0.000 2.228 101 K HA -0.084 4.236 4.320 0.000 0.000 0.202 101 K C 1.713 178.211 176.600 -0.169 0.000 1.051 101 K CA 1.384 57.623 56.287 -0.080 0.000 0.960 101 K CB 0.053 32.518 32.500 -0.059 0.000 0.743 101 K HN 0.379 nan 8.250 nan 0.000 0.458 102 T N -0.487 113.886 114.554 -0.302 0.000 2.894 102 T HA -0.041 4.309 4.350 0.000 0.000 0.258 102 T C 0.797 175.102 174.700 -0.658 0.000 1.043 102 T CA 1.026 62.796 62.100 -0.549 0.000 1.141 102 T CB -0.091 68.265 68.868 -0.852 0.000 0.873 102 T HN 0.229 nan 8.240 nan 0.000 0.449 103 Y N 0.488 120.603 120.300 -0.309 0.000 2.444 103 Y HA 0.406 4.956 4.550 0.000 0.000 0.249 103 Y C 0.985 176.800 175.900 -0.141 0.000 1.134 103 Y CA -1.036 56.903 58.100 -0.268 0.000 1.261 103 Y CB -0.027 38.156 38.460 -0.460 0.000 1.143 103 Y HN 0.024 nan 8.280 nan 0.000 0.523 104 N N 1.978 120.680 118.700 0.003 0.000 2.740 104 N HA -0.217 4.523 4.740 0.000 0.000 0.248 104 N C -0.903 174.651 175.510 0.072 0.000 1.062 104 N CA 1.177 54.245 53.050 0.029 0.000 0.704 104 N CB -1.031 37.464 38.487 0.014 0.000 0.968 104 N HN 0.576 nan 8.380 nan 0.000 0.547 105 E N -0.422 119.853 120.200 0.124 0.000 2.366 105 E HA 0.219 4.569 4.350 0.000 0.000 0.278 105 E C -1.174 175.576 176.600 0.250 0.000 0.923 105 E CA -0.823 55.675 56.400 0.163 0.000 0.761 105 E CB 1.407 31.210 29.700 0.172 0.000 1.231 105 E HN 0.017 nan 8.360 nan 0.000 0.443 106 D N 1.584 122.086 120.400 0.169 0.000 2.382 106 D HA 0.098 4.738 4.640 0.000 0.000 0.240 106 D C 0.042 176.394 176.300 0.087 0.000 1.146 106 D CA 0.150 54.230 54.000 0.134 0.000 0.897 106 D CB 0.912 41.758 40.800 0.076 0.000 1.197 106 D HN 0.351 nan 8.370 nan 0.000 0.432 107 I N 2.007 122.526 120.570 -0.086 0.000 2.556 107 I HA 0.081 4.251 4.170 0.000 0.000 0.284 107 I C -2.164 173.700 176.117 -0.420 0.000 1.114 107 I CA -1.599 59.329 61.300 -0.620 0.000 1.418 107 I CB 0.853 38.440 38.000 -0.689 0.000 1.394 107 I HN 0.020 nan 8.210 nan 0.000 0.552 108 P HA -0.022 nan 4.420 nan 0.000 0.265 108 P C 0.864 178.031 177.300 -0.222 0.000 1.193 108 P CA -0.231 62.722 63.100 -0.245 0.000 0.765 108 P CB 0.758 32.331 31.700 -0.212 0.000 0.823 109 V N 3.163 123.011 119.914 -0.111 0.000 2.282 109 V HA -0.288 3.832 4.120 0.000 0.000 0.249 109 V C 2.165 178.085 176.094 -0.289 0.000 1.057 109 V CA 2.290 64.526 62.300 -0.107 0.000 1.032 109 V CB -1.044 30.825 31.823 0.076 0.000 0.645 109 V HN 0.714 nan 8.190 nan 0.000 0.447 110 E N -0.093 119.948 120.200 -0.265 0.000 2.106 110 E HA -0.224 4.126 4.350 0.000 0.000 0.192 110 E C 2.115 178.454 176.600 -0.434 0.000 0.984 110 E CA 1.393 57.492 56.400 -0.501 0.000 0.806 110 E CB -0.114 29.451 29.700 -0.225 0.000 0.750 110 E HN 0.537 nan 8.360 nan 0.000 0.458 111 I N 1.465 121.867 120.570 -0.281 0.000 2.208 111 I HA -0.277 3.893 4.170 0.000 0.000 0.245 111 I C 2.473 178.465 176.117 -0.207 0.000 1.097 111 I CA 1.042 62.211 61.300 -0.218 0.000 1.363 111 I CB -0.529 37.331 38.000 -0.234 0.000 1.051 111 I HN 0.258 nan 8.210 nan 0.000 0.413 112 L N -0.433 120.629 121.223 -0.269 0.000 2.093 112 L HA -0.163 4.177 4.340 0.000 0.000 0.208 112 L C 2.418 179.082 176.870 -0.342 0.000 1.085 112 L CA 1.157 55.889 54.840 -0.180 0.000 0.755 112 L CB -0.089 41.851 42.059 -0.198 0.000 0.904 112 L HN 0.015 nan 8.230 nan 0.000 0.435 113 V N 0.174 119.699 119.914 -0.650 0.000 2.427 113 V HA -0.249 3.871 4.120 0.000 0.000 0.248 113 V C 2.721 178.258 176.094 -0.928 0.000 1.051 113 V CA 2.037 63.712 62.300 -1.043 0.000 1.048 113 V CB -0.778 30.127 31.823 -1.529 0.000 0.666 113 V HN 0.512 nan 8.190 nan 0.000 0.456 114 R N 0.190 120.178 120.500 -0.852 0.000 2.096 114 R HA -0.213 4.127 4.340 0.000 0.000 0.235 114 R C 2.451 178.552 176.300 -0.332 0.000 1.127 114 R CA 1.755 57.453 56.100 -0.670 0.000 0.968 114 R CB -0.190 29.905 30.300 -0.341 0.000 0.861 114 R HN 0.348 nan 8.270 nan 0.000 0.440 115 R N 1.014 121.354 120.500 -0.267 0.000 2.070 115 R HA -0.067 4.273 4.340 0.000 0.000 0.232 115 R C 2.259 178.447 176.300 -0.187 0.000 1.138 115 R CA 1.673 57.640 56.100 -0.221 0.000 0.936 115 R CB -1.021 29.097 30.300 -0.303 0.000 0.839 115 R HN 0.311 nan 8.270 nan 0.000 0.429 116 L N 0.065 121.174 121.223 -0.191 0.000 2.042 116 L HA -0.199 4.142 4.340 0.000 0.000 0.210 116 L C 2.240 179.061 176.870 -0.081 0.000 1.076 116 L CA 1.873 56.633 54.840 -0.134 0.000 0.749 116 L CB -0.365 41.628 42.059 -0.110 0.000 0.893 116 L HN 0.290 nan 8.230 nan 0.000 0.432 117 S N -0.565 115.070 115.700 -0.108 0.000 2.399 117 S HA -0.190 4.280 4.470 0.000 0.000 0.231 117 S C 1.447 176.066 174.600 0.032 0.000 1.022 117 S CA 1.268 59.466 58.200 -0.004 0.000 0.983 117 S CB -0.265 62.924 63.200 -0.019 0.000 0.803 117 S HN 0.454 nan 8.310 nan 0.000 0.480 118 D N 1.344 121.738 120.400 -0.011 0.000 2.144 118 D HA 0.021 4.661 4.640 0.000 0.000 0.200 118 D C 1.795 178.129 176.300 0.057 0.000 0.978 118 D CA 0.655 54.671 54.000 0.027 0.000 0.833 118 D CB -0.277 40.520 40.800 -0.005 0.000 0.961 118 D HN 0.364 nan 8.370 nan 0.000 0.470 119 I N 0.865 121.454 120.570 0.032 0.000 2.179 119 I HA -0.267 3.903 4.170 0.000 0.000 0.242 119 I C 2.302 178.533 176.117 0.190 0.000 1.088 119 I CA 1.156 62.514 61.300 0.097 0.000 1.357 119 I CB -0.134 37.863 38.000 -0.006 0.000 1.051 119 I HN -0.083 nan 8.210 nan 0.000 0.409 120 K N 0.229 120.683 120.400 0.090 0.000 2.032 120 K HA -0.253 4.067 4.320 0.000 0.000 0.209 120 K C 2.234 178.951 176.600 0.194 0.000 1.048 120 K CA 1.333 57.712 56.287 0.152 0.000 0.927 120 K CB -0.298 32.258 32.500 0.093 0.000 0.712 120 K HN 0.266 nan 8.250 nan 0.000 0.441 121 Q N 0.794 120.671 119.800 0.129 0.000 2.181 121 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 121 Q C 2.005 178.033 176.000 0.047 0.000 0.980 121 Q CA 2.030 57.886 55.803 0.089 0.000 0.862 121 Q CB -0.382 28.404 28.738 0.079 0.000 0.905 121 Q HN 0.422 nan 8.270 nan 0.000 0.429 122 G N -0.500 108.345 108.800 0.075 0.000 2.446 122 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 122 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 122 G C 0.947 175.666 174.900 -0.302 0.000 1.168 122 G CA 0.745 45.783 45.100 -0.103 0.000 0.771 122 G HN 0.413 nan 8.290 nan 0.000 0.551 123 Y N 1.159 121.389 120.300 -0.117 0.000 2.716 123 Y HA 0.019 4.569 4.550 0.000 0.000 0.302 123 Y C 2.903 178.721 175.900 -0.138 0.000 1.160 123 Y CA 1.246 59.285 58.100 -0.103 0.000 1.362 123 Y CB -0.079 38.396 38.460 0.025 0.000 0.988 123 Y HN 0.142 nan 8.280 nan 0.000 0.546 124 T N -1.710 112.820 114.554 -0.039 0.000 3.040 124 T HA -0.057 4.293 4.350 0.000 0.000 0.252 124 T C 1.690 176.287 174.700 -0.172 0.000 1.064 124 T CA 0.696 62.749 62.100 -0.079 0.000 1.110 124 T CB 0.192 69.037 68.868 -0.038 0.000 0.921 124 T HN 0.322 nan 8.240 nan 0.000 0.480 125 Q N 0.167 119.818 119.800 -0.250 0.000 2.317 125 Q HA 0.103 4.443 4.340 0.000 0.000 0.220 125 Q C -0.483 175.438 176.000 -0.132 0.000 0.873 125 Q CA 0.019 55.706 55.803 -0.193 0.000 0.936 125 Q CB 0.514 29.199 28.738 -0.088 0.000 1.105 125 Q HN 0.749 nan 8.270 nan 0.000 0.520 126 H N -5.366 113.658 119.070 -0.077 0.000 3.024 126 H HA 0.532 5.088 4.556 0.000 0.000 0.324 126 H C 0.167 175.414 175.328 -0.135 0.000 1.347 126 H CA -0.262 55.734 56.048 -0.087 0.000 1.182 126 H CB 0.756 30.477 29.762 -0.070 0.000 1.889 126 H HN 0.013 nan 8.280 nan 0.000 0.528 127 G N -0.414 108.428 108.800 0.070 0.000 2.278 127 G HA2 0.134 4.094 3.960 0.000 0.000 0.210 127 G HA3 0.134 4.094 3.960 0.000 0.000 0.210 127 G C 1.329 176.192 174.900 -0.062 0.000 1.000 127 G CA 0.762 45.847 45.100 -0.026 0.000 0.635 127 G HN 2.028 nan 8.290 nan 0.000 0.495 128 G N -0.159 108.609 108.800 -0.054 0.000 2.187 128 G HA2 -0.207 3.753 3.960 0.000 0.000 0.261 128 G HA3 -0.207 3.753 3.960 0.000 0.000 0.261 128 G C 0.362 175.240 174.900 -0.036 0.000 1.000 128 G CA 1.120 46.199 45.100 -0.035 0.000 0.718 128 G HN 1.380 nan 8.290 nan 0.000 0.519 129 L N -0.440 120.747 121.223 -0.060 0.000 2.334 129 L HA 0.632 4.972 4.340 0.000 0.000 0.270 129 L C 1.333 178.213 176.870 0.017 0.000 1.018 129 L CA -1.460 53.367 54.840 -0.023 0.000 0.811 129 L CB 1.163 43.207 42.059 -0.025 0.000 1.271 129 L HN 0.393 nan 8.230 nan 0.000 0.443 130 R N 0.657 121.162 120.500 0.008 0.000 2.641 130 R HA 0.415 4.755 4.340 0.000 0.000 0.269 130 R C -2.631 173.654 176.300 -0.026 0.000 1.074 130 R CA -1.302 54.795 56.100 -0.006 0.000 1.133 130 R CB -0.235 30.047 30.300 -0.029 0.000 1.029 130 R HN 0.223 nan 8.270 nan 0.000 0.488 131 P HA 0.106 nan 4.420 nan 0.000 0.276 131 P C -1.008 176.193 177.300 -0.165 0.000 1.261 131 P CA -0.380 62.704 63.100 -0.027 0.000 0.800 131 P CB 0.330 32.061 31.700 0.051 0.000 1.066 132 F N -0.250 119.618 119.950 -0.137 0.000 2.438 132 F HA 0.337 4.864 4.527 0.000 0.000 0.356 132 F C 1.674 177.412 175.800 -0.104 0.000 1.099 132 F CA 0.060 57.969 58.000 -0.151 0.000 1.185 132 F CB -0.012 38.868 39.000 -0.200 0.000 1.115 132 F HN 0.238 nan 8.300 nan 0.000 0.526 133 G N 3.544 112.380 108.800 0.060 0.000 3.102 133 G HA2 0.425 4.385 3.960 0.000 0.000 0.264 133 G HA3 0.425 4.385 3.960 0.000 0.000 0.264 133 G C -0.729 174.147 174.900 -0.039 0.000 0.788 133 G CA -0.044 45.065 45.100 0.015 0.000 2.029 133 G HN 0.446 nan 8.290 nan 0.000 0.608 134 V N -0.047 119.819 119.914 -0.080 0.000 3.012 134 V HA 0.633 4.753 4.120 0.000 0.000 0.307 134 V C -0.388 175.521 176.094 -0.308 0.000 1.166 134 V CA -0.787 61.356 62.300 -0.263 0.000 0.974 134 V CB 2.475 34.036 31.823 -0.435 0.000 1.040 134 V HN 0.329 nan 8.190 nan 0.000 0.428 135 S N 2.663 118.127 115.700 -0.394 0.000 2.557 135 S HA 0.799 5.269 4.470 0.000 0.000 0.291 135 S C -1.200 173.162 174.600 -0.397 0.000 1.116 135 S CA -0.333 57.705 58.200 -0.270 0.000 0.992 135 S CB 1.068 64.189 63.200 -0.131 0.000 1.028 135 S HN 0.455 nan 8.310 nan 0.000 0.484 136 F N 2.236 122.122 119.950 -0.108 0.000 2.492 136 F HA 0.621 5.148 4.527 0.000 0.000 0.327 136 F C 0.061 175.732 175.800 -0.215 0.000 1.079 136 F CA -0.863 56.970 58.000 -0.279 0.000 0.967 136 F CB 1.292 39.899 39.000 -0.655 0.000 1.169 136 F HN 0.308 nan 8.300 nan 0.000 0.472 137 I N 3.037 123.602 120.570 -0.009 0.000 2.410 137 I HA 0.250 4.420 4.170 0.000 0.000 0.286 137 I C -1.293 174.822 176.117 -0.003 0.000 1.009 137 I CA -0.670 60.657 61.300 0.045 0.000 1.111 137 I CB 1.033 39.029 38.000 -0.006 0.000 1.262 137 I HN 0.432 nan 8.210 nan 0.000 0.443 138 Y N 5.092 125.494 120.300 0.169 0.000 2.326 138 Y HA 0.655 5.205 4.550 0.000 0.000 0.337 138 Y C 0.427 176.417 175.900 0.150 0.000 1.023 138 Y CA -0.864 57.317 58.100 0.135 0.000 1.143 138 Y CB 1.538 40.083 38.460 0.142 0.000 1.183 138 Y HN 0.533 nan 8.280 nan 0.000 0.485 139 A N 2.638 125.602 122.820 0.239 0.000 2.310 139 A HA 0.848 5.168 4.320 0.000 0.000 0.304 139 A C -0.022 177.687 177.584 0.208 0.000 1.231 139 A CA -0.055 52.095 52.037 0.189 0.000 0.799 139 A CB 0.358 19.415 19.000 0.095 0.000 1.162 139 A HN 0.902 nan 8.150 nan 0.000 0.486 140 G N 0.028 108.978 108.800 0.250 0.000 2.687 140 G HA2 0.592 4.552 3.960 0.000 0.000 0.291 140 G HA3 0.592 4.552 3.960 0.000 0.000 0.291 140 G C -1.974 173.105 174.900 0.297 0.000 1.420 140 G CA -0.522 44.726 45.100 0.246 0.000 0.796 140 G HN 1.085 nan 8.290 nan 0.000 0.485 141 Y N 0.802 121.156 120.300 0.091 0.000 2.504 141 Y HA 0.586 5.136 4.550 0.000 0.000 0.344 141 Y C -1.562 174.323 175.900 -0.025 0.000 1.023 141 Y CA -0.966 57.126 58.100 -0.013 0.000 1.020 141 Y CB 2.308 40.691 38.460 -0.127 0.000 1.282 141 Y HN 0.900 nan 8.280 nan 0.000 0.454 142 D N 2.058 122.014 120.400 -0.740 0.000 2.602 142 D HA 0.170 4.811 4.640 0.000 0.000 0.236 142 D C -0.709 175.175 176.300 -0.693 0.000 1.209 142 D CA -0.659 53.066 54.000 -0.457 0.000 0.831 142 D CB 1.095 41.786 40.800 -0.181 0.000 1.478 142 D HN 0.467 nan 8.370 nan 0.000 0.438 143 D N 0.070 120.279 120.400 -0.318 0.000 2.332 143 D HA -0.101 4.539 4.640 0.000 0.000 0.244 143 D C 0.712 176.874 176.300 -0.229 0.000 1.136 143 D CA 0.041 53.907 54.000 -0.224 0.000 0.884 143 D CB 0.024 40.788 40.800 -0.059 0.000 0.906 143 D HN 0.513 nan 8.370 nan 0.000 0.520 144 R N -0.679 119.645 120.500 -0.293 0.000 2.476 144 R HA 0.334 4.674 4.340 0.000 0.000 0.276 144 R C 0.482 176.485 176.300 -0.495 0.000 0.941 144 R CA 0.088 55.955 56.100 -0.390 0.000 1.088 144 R CB 0.635 30.659 30.300 -0.460 0.000 1.216 144 R HN 0.197 nan 8.270 nan 0.000 0.533 145 G N -0.545 108.081 108.800 -0.291 0.000 2.827 145 G HA2 0.156 4.116 3.960 0.000 0.000 0.202 145 G HA3 0.156 4.116 3.960 0.000 0.000 0.202 145 G C -1.529 173.147 174.900 -0.373 0.000 1.185 145 G CA -0.652 44.146 45.100 -0.504 0.000 0.920 145 G HN 0.040 nan 8.290 nan 0.000 0.550 146 Y N 1.664 122.028 120.300 0.106 0.000 2.526 146 Y HA 0.480 5.030 4.550 0.000 0.000 0.330 146 Y C 0.956 176.891 175.900 0.058 0.000 1.156 146 Y CA 0.486 58.682 58.100 0.159 0.000 1.419 146 Y CB 0.710 39.280 38.460 0.184 0.000 1.250 146 Y HN 0.252 nan 8.280 nan 0.000 0.540 147 Q N 2.163 122.086 119.800 0.206 0.000 2.421 147 Q HA 0.679 5.019 4.340 0.000 0.000 0.280 147 Q C -1.850 174.160 176.000 0.017 0.000 1.085 147 Q CA -1.227 54.587 55.803 0.019 0.000 0.807 147 Q CB 2.942 31.693 28.738 0.022 0.000 1.405 147 Q HN 0.497 nan 8.270 nan 0.000 0.419 148 L N 1.824 122.939 121.223 -0.180 0.000 2.439 148 L HA 0.557 4.897 4.340 0.000 0.000 0.270 148 L C -1.945 174.850 176.870 -0.125 0.000 0.972 148 L CA -0.192 54.635 54.840 -0.022 0.000 0.836 148 L CB 1.322 43.405 42.059 0.039 0.000 1.255 148 L HN 0.591 nan 8.230 nan 0.000 0.404 149 Y N 1.580 122.058 120.300 0.297 0.000 2.633 149 Y HA 0.808 5.358 4.550 0.000 0.000 0.339 149 Y C 0.105 176.311 175.900 0.510 0.000 1.045 149 Y CA -0.778 57.548 58.100 0.376 0.000 1.098 149 Y CB 2.640 41.211 38.460 0.184 0.000 1.296 149 Y HN 0.424 nan 8.280 nan 0.000 0.494 150 T N 1.269 116.270 114.554 0.745 0.000 2.956 150 T HA 0.599 4.949 4.350 0.000 0.000 0.312 150 T C -1.527 173.513 174.700 0.567 0.000 1.151 150 T CA -0.828 61.609 62.100 0.561 0.000 1.024 150 T CB 0.904 69.983 68.868 0.351 0.000 1.140 150 T HN 0.697 nan 8.240 nan 0.000 0.473 151 S N 2.829 118.835 115.700 0.511 0.000 2.546 151 S HA 0.861 5.331 4.470 0.000 0.000 0.274 151 S C -0.850 173.907 174.600 0.262 0.000 1.121 151 S CA -0.999 57.459 58.200 0.430 0.000 0.887 151 S CB 1.741 65.252 63.200 0.519 0.000 1.094 151 S HN 0.871 nan 8.310 nan 0.000 0.474 152 N N -0.198 118.616 118.700 0.190 0.000 2.761 152 N HA 0.657 5.397 4.740 0.000 0.000 0.283 152 N C -2.775 172.789 175.510 0.091 0.000 1.377 152 N CA -2.150 50.958 53.050 0.096 0.000 0.791 152 N CB 0.155 38.686 38.487 0.073 0.000 1.540 152 N HN 0.230 nan 8.380 nan 0.000 0.539 153 P HA -0.244 nan 4.420 nan 0.000 0.218 153 P C 0.985 178.338 177.300 0.088 0.000 1.150 153 P CA 2.037 65.183 63.100 0.077 0.000 0.841 153 P CB 0.006 31.740 31.700 0.056 0.000 0.784 154 S N -2.005 113.741 115.700 0.076 0.000 2.423 154 S HA 0.062 4.532 4.470 0.000 0.000 0.231 154 S C 1.710 176.363 174.600 0.090 0.000 1.014 154 S CA 1.034 59.275 58.200 0.069 0.000 0.965 154 S CB -1.268 61.968 63.200 0.060 0.000 0.785 154 S HN 0.304 nan 8.310 nan 0.000 0.495 155 G N 1.118 109.989 108.800 0.119 0.000 2.138 155 G HA2 -0.213 3.747 3.960 0.000 0.000 0.193 155 G HA3 -0.213 3.747 3.960 0.000 0.000 0.193 155 G C -0.257 174.751 174.900 0.180 0.000 0.998 155 G CA -0.009 45.174 45.100 0.139 0.000 0.668 155 G HN 0.686 nan 8.290 nan 0.000 0.516 156 N N -0.179 118.625 118.700 0.174 0.000 2.487 156 N HA 0.716 5.456 4.740 0.000 0.000 0.292 156 N C -0.355 175.320 175.510 0.275 0.000 1.108 156 N CA -0.632 52.517 53.050 0.166 0.000 0.956 156 N CB 0.973 39.517 38.487 0.096 0.000 1.176 156 N HN 0.502 nan 8.380 nan 0.000 0.484 157 Y N -0.834 119.525 120.300 0.099 0.000 2.597 157 Y HA 0.637 5.187 4.550 0.000 0.000 0.340 157 Y C -1.111 174.880 175.900 0.152 0.000 1.097 157 Y CA -0.854 57.336 58.100 0.149 0.000 1.037 157 Y CB 1.313 39.815 38.460 0.070 0.000 1.305 157 Y HN 0.464 nan 8.280 nan 0.000 0.463 158 T N -0.778 113.972 114.554 0.326 0.000 2.821 158 T HA 0.752 5.102 4.350 0.000 0.000 0.306 158 T C -0.510 174.268 174.700 0.130 0.000 1.313 158 T CA -0.474 61.676 62.100 0.084 0.000 1.012 158 T CB 1.229 70.042 68.868 -0.091 0.000 1.298 158 T HN 1.395 nan 8.240 nan 0.000 0.502 159 G N -0.481 108.127 108.800 -0.321 0.000 2.389 159 G HA2 0.636 4.596 3.960 0.000 0.000 0.328 159 G HA3 0.636 4.596 3.960 0.000 0.000 0.328 159 G C -1.740 172.689 174.900 -0.784 0.000 1.133 159 G CA -0.938 43.864 45.100 -0.497 0.000 0.891 159 G HN 0.659 nan 8.290 nan 0.000 0.485 160 W N -0.206 120.969 121.300 -0.208 0.000 3.032 160 W HA 0.548 5.208 4.660 -0.000 0.000 0.341 160 W C 0.875 177.282 176.519 -0.187 0.000 1.202 160 W CA -0.896 56.350 57.345 -0.166 0.000 1.132 160 W CB 2.050 31.432 29.460 -0.129 0.000 1.465 160 W HN 0.446 nan 8.180 nan 0.000 0.576 161 K N 0.878 121.294 120.400 0.027 0.000 2.276 161 K HA 0.535 4.855 4.320 0.000 0.000 0.198 161 K C 0.179 176.595 176.600 -0.308 0.000 1.052 161 K CA 0.576 56.776 56.287 -0.144 0.000 0.984 161 K CB 0.691 33.045 32.500 -0.243 0.000 0.836 161 K HN 0.321 nan 8.250 nan 0.000 0.490 162 A N 1.286 123.941 122.820 -0.274 0.000 2.540 162 A HA 0.681 5.001 4.320 0.000 0.000 0.297 162 A C -1.514 175.959 177.584 -0.184 0.000 1.056 162 A CA -0.616 51.258 52.037 -0.270 0.000 0.700 162 A CB 1.299 20.018 19.000 -0.469 0.000 1.280 162 A HN 0.153 nan 8.150 nan 0.000 0.398 163 I N 0.738 121.170 120.570 -0.229 0.000 3.099 163 I HA 0.664 4.834 4.170 0.000 0.000 0.308 163 I C -0.857 175.076 176.117 -0.305 0.000 1.405 163 I CA -0.270 60.787 61.300 -0.404 0.000 0.953 163 I CB 2.365 39.870 38.000 -0.825 0.000 1.324 163 I HN 1.075 nan 8.210 nan 0.000 0.495 164 S N 3.437 118.938 115.700 -0.331 0.000 2.595 164 S HA 0.911 5.381 4.470 0.000 0.000 0.281 164 S C -1.047 173.421 174.600 -0.220 0.000 1.117 164 S CA -0.531 57.535 58.200 -0.224 0.000 0.873 164 S CB 1.843 64.942 63.200 -0.169 0.000 1.108 164 S HN 0.941 nan 8.310 nan 0.000 0.477 165 V N -1.990 117.829 119.914 -0.159 0.000 3.114 165 V HA 1.026 5.146 4.120 0.000 0.000 0.308 165 V C 0.566 176.594 176.094 -0.111 0.000 1.168 165 V CA 0.103 62.321 62.300 -0.136 0.000 1.015 165 V CB 0.649 32.399 31.823 -0.122 0.000 1.050 165 V HN 2.393 nan 8.190 nan 0.000 0.433 166 G N 1.003 109.741 108.800 -0.103 0.000 2.475 166 G HA2 0.374 4.334 3.960 0.000 0.000 0.223 166 G HA3 0.374 4.334 3.960 0.000 0.000 0.223 166 G C 0.269 175.113 174.900 -0.092 0.000 1.201 166 G CA -0.091 44.955 45.100 -0.089 0.000 0.962 166 G HN 2.420 nan 8.290 nan 0.000 0.586 167 A N 0.046 122.822 122.820 -0.074 0.000 2.386 167 A HA 0.554 4.874 4.320 0.000 0.000 0.248 167 A C 1.135 178.680 177.584 -0.065 0.000 1.082 167 A CA 0.963 52.957 52.037 -0.071 0.000 0.789 167 A CB -0.193 18.786 19.000 -0.036 0.000 1.025 167 A HN 1.909 nan 8.150 nan 0.000 0.490 168 N N 0.626 119.289 118.700 -0.061 0.000 2.707 168 N HA -0.198 4.542 4.740 0.000 0.000 0.253 168 N C 0.984 176.458 175.510 -0.060 0.000 0.998 168 N CA 1.311 54.331 53.050 -0.051 0.000 0.751 168 N CB -1.811 36.655 38.487 -0.034 0.000 0.920 168 N HN 0.985 nan 8.380 nan 0.000 0.539 169 T N -4.366 110.142 114.554 -0.076 0.000 2.857 169 T HA -0.112 4.238 4.350 0.000 0.000 0.266 169 T C 1.860 176.511 174.700 -0.082 0.000 1.048 169 T CA 1.401 63.445 62.100 -0.093 0.000 1.139 169 T CB -0.110 68.689 68.868 -0.115 0.000 0.874 169 T HN 0.301 nan 8.240 nan 0.000 0.455 170 S N 1.702 117.364 115.700 -0.063 0.000 2.359 170 S HA -0.052 4.418 4.470 0.000 0.000 0.224 170 S C 2.469 177.046 174.600 -0.038 0.000 1.035 170 S CA 1.427 59.599 58.200 -0.046 0.000 1.018 170 S CB -0.983 62.197 63.200 -0.033 0.000 0.876 170 S HN 0.712 nan 8.310 nan 0.000 0.448 171 A N 1.324 124.124 122.820 -0.034 0.000 1.877 171 A HA 0.173 4.493 4.320 0.000 0.000 0.216 171 A C 2.477 180.045 177.584 -0.027 0.000 1.186 171 A CA 1.978 54.001 52.037 -0.025 0.000 0.620 171 A CB -1.414 17.574 19.000 -0.021 0.000 0.822 171 A HN 0.798 nan 8.150 nan 0.000 0.443 172 A N -1.606 121.190 122.820 -0.041 0.000 1.969 172 A HA -0.118 4.202 4.320 0.000 0.000 0.218 172 A C 2.123 179.675 177.584 -0.053 0.000 1.169 172 A CA 1.949 53.959 52.037 -0.045 0.000 0.635 172 A CB -0.400 18.564 19.000 -0.060 0.000 0.810 172 A HN 0.472 nan 8.150 nan 0.000 0.445 173 Q N -0.525 119.234 119.800 -0.068 0.000 2.079 173 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 173 Q C 2.106 178.087 176.000 -0.033 0.000 0.974 173 Q CA 2.201 57.959 55.803 -0.075 0.000 0.840 173 Q CB -0.856 27.825 28.738 -0.095 0.000 0.898 173 Q HN 0.571 nan 8.270 nan 0.000 0.430 174 T N 0.603 115.146 114.554 -0.019 0.000 2.746 174 T HA -0.082 4.268 4.350 0.000 0.000 0.267 174 T C 1.668 176.373 174.700 0.009 0.000 1.039 174 T CA 1.175 63.275 62.100 -0.000 0.000 1.142 174 T CB -0.215 68.653 68.868 -0.000 0.000 0.866 174 T HN 0.216 nan 8.240 nan 0.000 0.444 175 L N 0.328 121.553 121.223 0.004 0.000 2.083 175 L HA -0.038 4.302 4.340 0.000 0.000 0.209 175 L C 2.413 179.301 176.870 0.030 0.000 1.083 175 L CA 1.056 55.905 54.840 0.015 0.000 0.752 175 L CB -0.559 41.505 42.059 0.009 0.000 0.899 175 L HN 0.262 nan 8.230 nan 0.000 0.433 176 L N -0.730 120.505 121.223 0.020 0.000 2.072 176 L HA -0.188 4.152 4.340 0.000 0.000 0.205 176 L C 2.519 179.437 176.870 0.080 0.000 1.079 176 L CA 1.052 55.916 54.840 0.041 0.000 0.752 176 L CB -0.388 41.659 42.059 -0.020 0.000 0.906 176 L HN 0.318 nan 8.230 nan 0.000 0.436 177 Q N -0.199 119.631 119.800 0.051 0.000 2.541 177 Q HA -0.166 4.174 4.340 0.000 0.000 0.215 177 Q C 1.967 178.017 176.000 0.083 0.000 0.977 177 Q CA 0.733 56.580 55.803 0.074 0.000 0.934 177 Q CB 0.194 28.962 28.738 0.050 0.000 0.988 177 Q HN 0.498 nan 8.270 nan 0.000 0.521 178 M N -1.040 118.604 119.600 0.073 0.000 2.657 178 M HA 0.020 4.500 4.480 0.000 0.000 0.262 178 M C -0.028 176.311 176.300 0.065 0.000 1.213 178 M CA 0.831 56.166 55.300 0.059 0.000 1.182 178 M CB 0.850 33.474 32.600 0.040 0.000 1.303 178 M HN 0.000 nan 8.290 nan 0.000 0.501 179 D N -0.340 120.109 120.400 0.081 0.000 2.440 179 D HA 0.090 4.730 4.640 0.000 0.000 0.216 179 D C -0.792 175.562 176.300 0.090 0.000 1.150 179 D CA -0.016 54.024 54.000 0.068 0.000 0.832 179 D CB 0.222 41.054 40.800 0.053 0.000 0.992 179 D HN 0.272 nan 8.370 nan 0.000 0.502 180 Y N 2.920 123.230 120.300 0.017 0.000 2.301 180 Y HA 0.274 4.824 4.550 0.000 0.000 0.325 180 Y C -0.033 175.878 175.900 0.019 0.000 1.203 180 Y CA -0.589 57.522 58.100 0.019 0.000 1.255 180 Y CB 0.730 39.205 38.460 0.025 0.000 1.232 180 Y HN -0.229 nan 8.280 nan 0.000 0.501 181 K N 3.394 123.287 120.400 -0.845 0.000 2.553 181 K HA 0.296 4.616 4.320 0.000 0.000 0.250 181 K C -0.639 175.562 176.600 -0.665 0.000 0.953 181 K CA -0.825 55.146 56.287 -0.525 0.000 0.800 181 K CB 1.786 34.138 32.500 -0.247 0.000 1.243 181 K HN 0.446 nan 8.250 nan 0.000 0.435 182 D N 2.119 122.327 120.400 -0.321 0.000 2.244 182 D HA -0.234 4.406 4.640 0.000 0.000 0.197 182 D C 0.706 176.939 176.300 -0.112 0.000 1.006 182 D CA 2.276 56.200 54.000 -0.127 0.000 0.888 182 D CB -0.029 40.770 40.800 -0.001 0.000 0.912 182 D HN 0.843 nan 8.370 nan 0.000 0.452 183 D N -1.343 118.979 120.400 -0.129 0.000 2.342 183 D HA 0.027 4.667 4.640 0.000 0.000 0.221 183 D C 0.824 177.070 176.300 -0.090 0.000 1.101 183 D CA -0.227 53.728 54.000 -0.075 0.000 0.837 183 D CB -0.315 40.456 40.800 -0.048 0.000 0.938 183 D HN 0.098 nan 8.370 nan 0.000 0.508 184 M N 0.155 119.657 119.600 -0.163 0.000 2.206 184 M HA 0.026 4.506 4.480 0.000 0.000 0.288 184 M C 0.673 176.943 176.300 -0.050 0.000 1.126 184 M CA 0.474 55.699 55.300 -0.126 0.000 1.152 184 M CB 0.445 32.937 32.600 -0.180 0.000 1.383 184 M HN -0.091 nan 8.290 nan 0.000 0.437 185 K N 0.351 120.735 120.400 -0.026 0.000 2.385 185 K HA 0.305 4.625 4.320 0.000 0.000 0.248 185 K C 0.276 176.881 176.600 0.008 0.000 0.955 185 K CA -0.445 55.839 56.287 -0.004 0.000 0.816 185 K CB 1.870 34.372 32.500 0.003 0.000 1.250 185 K HN 0.509 nan 8.250 nan 0.000 0.434 186 V N 2.387 122.305 119.914 0.007 0.000 2.370 186 V HA -0.297 3.823 4.120 0.000 0.000 0.252 186 V C 1.137 177.269 176.094 0.064 0.000 1.068 186 V CA 2.500 64.814 62.300 0.023 0.000 1.061 186 V CB -0.434 31.401 31.823 0.019 0.000 0.656 186 V HN 0.724 nan 8.190 nan 0.000 0.455 187 D N -0.526 119.909 120.400 0.058 0.000 2.224 187 D HA -0.106 4.535 4.640 0.000 0.000 0.205 187 D C 1.810 178.143 176.300 0.056 0.000 0.965 187 D CA 0.970 55.010 54.000 0.066 0.000 0.852 187 D CB -0.211 40.618 40.800 0.048 0.000 0.947 187 D HN 0.469 nan 8.370 nan 0.000 0.494 188 D N 0.337 120.761 120.400 0.039 0.000 2.103 188 D HA -0.036 4.604 4.640 0.000 0.000 0.199 188 D C 2.089 178.421 176.300 0.054 0.000 0.978 188 D CA 1.132 55.150 54.000 0.030 0.000 0.829 188 D CB -0.510 40.291 40.800 0.003 0.000 0.981 188 D HN 0.146 nan 8.370 nan 0.000 0.464 189 A N 1.005 123.863 122.820 0.065 0.000 1.883 189 A HA -0.174 4.146 4.320 0.000 0.000 0.217 189 A C 2.369 180.024 177.584 0.118 0.000 1.186 189 A CA 1.081 53.175 52.037 0.094 0.000 0.624 189 A CB -0.891 18.159 19.000 0.083 0.000 0.822 189 A HN 0.187 nan 8.150 nan 0.000 0.444 190 I N -0.758 119.900 120.570 0.146 0.000 2.118 190 I HA -0.319 3.851 4.170 0.000 0.000 0.241 190 I C 2.623 178.846 176.117 0.176 0.000 1.070 190 I CA 2.072 63.517 61.300 0.242 0.000 1.327 190 I CB -0.361 37.770 38.000 0.220 0.000 1.034 190 I HN 0.529 nan 8.210 nan 0.000 0.405 191 E N 0.981 121.239 120.200 0.096 0.000 2.077 191 E HA -0.245 4.105 4.350 0.000 0.000 0.193 191 E C 2.382 179.024 176.600 0.070 0.000 0.989 191 E CA 1.038 57.474 56.400 0.060 0.000 0.800 191 E CB -0.031 29.692 29.700 0.038 0.000 0.746 191 E HN 0.439 nan 8.360 nan 0.000 0.452 192 L N 0.234 121.504 121.223 0.079 0.000 2.042 192 L HA -0.203 4.137 4.340 0.000 0.000 0.210 192 L C 2.460 179.378 176.870 0.080 0.000 1.076 192 L CA 1.432 56.318 54.840 0.077 0.000 0.749 192 L CB -0.434 41.683 42.059 0.096 0.000 0.893 192 L HN 0.242 nan 8.230 nan 0.000 0.432 193 A N 0.064 122.946 122.820 0.103 0.000 1.865 193 A HA -0.241 4.079 4.320 0.000 0.000 0.217 193 A C 2.149 179.804 177.584 0.118 0.000 1.191 193 A CA 1.776 53.873 52.037 0.099 0.000 0.623 193 A CB -0.845 18.228 19.000 0.122 0.000 0.826 193 A HN 0.486 nan 8.150 nan 0.000 0.444 194 L N -0.886 120.428 121.223 0.150 0.000 2.083 194 L HA -0.198 4.142 4.340 0.000 0.000 0.209 194 L C 2.588 179.492 176.870 0.057 0.000 1.083 194 L CA 1.314 56.215 54.840 0.102 0.000 0.752 194 L CB -0.473 41.610 42.059 0.040 0.000 0.899 194 L HN 0.282 nan 8.230 nan 0.000 0.433 195 K N -0.214 120.215 120.400 0.048 0.000 2.026 195 K HA -0.103 4.217 4.320 0.000 0.000 0.208 195 K C 2.095 178.711 176.600 0.028 0.000 1.048 195 K CA 1.796 58.102 56.287 0.033 0.000 0.929 195 K CB -0.948 31.571 32.500 0.032 0.000 0.713 195 K HN 0.308 nan 8.250 nan 0.000 0.439 196 T N 2.827 117.399 114.554 0.030 0.000 2.652 196 T HA -0.118 4.232 4.350 0.000 0.000 0.267 196 T C 2.153 176.859 174.700 0.010 0.000 1.039 196 T CA 1.277 63.386 62.100 0.015 0.000 1.153 196 T CB -0.408 68.465 68.868 0.007 0.000 0.863 196 T HN 0.083 nan 8.240 nan 0.000 0.428 197 L N 0.875 122.108 121.223 0.018 0.000 2.012 197 L HA -0.143 4.197 4.340 0.000 0.000 0.210 197 L C 2.935 179.814 176.870 0.015 0.000 1.073 197 L CA 1.265 56.114 54.840 0.014 0.000 0.748 197 L CB -0.736 41.342 42.059 0.031 0.000 0.891 197 L HN 0.286 nan 8.230 nan 0.000 0.431 198 S N -0.409 115.304 115.700 0.022 0.000 2.402 198 S HA -0.200 4.270 4.470 0.000 0.000 0.233 198 S C 1.837 176.443 174.600 0.012 0.000 1.030 198 S CA 1.498 59.709 58.200 0.018 0.000 1.003 198 S CB -0.045 63.166 63.200 0.019 0.000 0.813 198 S HN 0.376 nan 8.310 nan 0.000 0.477 199 K N 0.396 120.802 120.400 0.010 0.000 2.361 199 K HA 0.088 4.408 4.320 0.000 0.000 0.194 199 K C 0.974 177.575 176.600 0.001 0.000 1.032 199 K CA 0.588 56.879 56.287 0.006 0.000 1.048 199 K CB 0.568 33.072 32.500 0.007 0.000 0.842 199 K HN 0.533 nan 8.250 nan 0.000 0.526 203 D N 0.231 120.632 120.400 0.001 0.000 2.398 203 D HA 0.263 4.903 4.640 0.000 0.000 0.210 203 D C 1.073 177.374 176.300 0.002 0.000 1.094 203 D CA 0.237 54.239 54.000 0.003 0.000 0.839 203 D CB 0.792 41.596 40.800 0.007 0.000 0.963 203 D HN 0.266 nan 8.370 nan 0.000 0.506 204 S N 0.252 115.952 115.700 0.001 0.000 2.661 204 S HA 0.251 4.721 4.470 0.000 0.000 0.162 204 S C 0.244 174.845 174.600 0.001 0.000 0.788 204 S CA -0.132 58.068 58.200 -0.001 0.000 1.003 204 S CB 0.828 64.026 63.200 -0.004 0.000 0.713 204 S HN 0.091 nan 8.310 nan 0.000 0.519 205 L N 2.963 124.198 121.223 0.021 0.000 2.514 205 L HA 0.417 4.757 4.340 0.000 0.000 0.257 205 L C -0.310 176.584 176.870 0.041 0.000 1.101 205 L CA -0.102 54.753 54.840 0.024 0.000 0.911 205 L CB 0.681 42.755 42.059 0.025 0.000 1.162 205 L HN 0.489 nan 8.230 nan 0.000 0.477 206 T N -0.799 113.779 114.554 0.039 0.000 2.847 206 T HA 0.248 4.598 4.350 0.000 0.000 0.279 206 T C 1.216 175.968 174.700 0.086 0.000 0.984 206 T CA 0.231 62.383 62.100 0.087 0.000 0.988 206 T CB 0.610 69.512 68.868 0.056 0.000 1.040 206 T HN 0.469 nan 8.240 nan 0.000 0.528 207 Y N 0.658 120.959 120.300 0.001 0.000 2.293 207 Y HA -0.002 4.548 4.550 0.000 0.000 0.291 207 Y C 1.836 177.746 175.900 0.016 0.000 1.137 207 Y CA 1.152 59.256 58.100 0.006 0.000 1.202 207 Y CB -1.150 37.313 38.460 0.004 0.000 0.990 207 Y HN 0.670 nan 8.280 nan 0.000 0.537 208 D N 0.943 120.782 120.400 -0.935 0.000 2.392 208 D HA -0.155 4.485 4.640 0.000 0.000 0.228 208 D C 0.951 177.090 176.300 -0.269 0.000 1.003 208 D CA 0.604 54.196 54.000 -0.679 0.000 0.917 208 D CB -0.346 40.041 40.800 -0.689 0.000 0.890 208 D HN 0.510 nan 8.370 nan 0.000 0.532 209 R N -0.420 119.982 120.500 -0.164 0.000 2.577 209 R HA 0.416 4.756 4.340 0.000 0.000 0.344 209 R C -0.214 176.069 176.300 -0.028 0.000 1.037 209 R CA -0.201 55.853 56.100 -0.078 0.000 1.102 209 R CB 0.844 31.110 30.300 -0.056 0.000 1.313 209 R HN 0.088 nan 8.270 nan 0.000 0.561 210 L N 0.234 121.452 121.223 -0.007 0.000 2.371 210 L HA 0.485 4.825 4.340 0.000 0.000 0.262 210 L C -0.508 176.402 176.870 0.066 0.000 1.006 210 L CA -0.849 54.022 54.840 0.051 0.000 0.818 210 L CB 2.569 44.692 42.059 0.108 0.000 1.354 210 L HN -0.018 nan 8.230 nan 0.000 0.415 211 E N 1.484 121.725 120.200 0.068 0.000 2.272 211 E HA 0.523 4.873 4.350 0.000 0.000 0.269 211 E C -1.748 174.876 176.600 0.041 0.000 0.877 211 E CA -0.550 55.871 56.400 0.036 0.000 0.755 211 E CB 3.165 32.835 29.700 -0.050 0.000 1.192 211 E HN 0.207 nan 8.360 nan 0.000 0.422 212 F N 1.184 121.023 119.950 -0.186 0.000 2.578 212 F HA 0.668 5.195 4.527 0.000 0.000 0.311 212 F C -0.931 174.556 175.800 -0.521 0.000 1.094 212 F CA -0.391 57.336 58.000 -0.455 0.000 0.923 212 F CB 2.060 40.605 39.000 -0.758 0.000 1.230 212 F HN 0.563 nan 8.300 nan 0.000 0.450 213 A N 1.701 124.113 122.820 -0.680 0.000 2.574 213 A HA 0.760 5.080 4.320 0.000 0.000 0.297 213 A C -1.163 176.266 177.584 -0.258 0.000 1.062 213 A CA -0.458 51.399 52.037 -0.301 0.000 0.686 213 A CB 1.549 20.444 19.000 -0.174 0.000 1.285 213 A HN 0.789 nan 8.150 nan 0.000 0.403 214 T N -0.832 113.735 114.554 0.021 0.000 2.893 214 T HA 0.670 5.020 4.350 0.000 0.000 0.293 214 T C -1.005 173.706 174.700 0.017 0.000 1.027 214 T CA -0.581 61.547 62.100 0.046 0.000 0.988 214 T CB 1.155 70.157 68.868 0.225 0.000 1.043 214 T HN 0.465 nan 8.240 nan 0.000 0.461 215 I N 2.914 123.496 120.570 0.020 0.000 2.428 215 I HA 0.500 4.670 4.170 0.000 0.000 0.279 215 I C 0.589 176.783 176.117 0.129 0.000 1.040 215 I CA -0.711 60.636 61.300 0.079 0.000 1.171 215 I CB 0.610 38.706 38.000 0.160 0.000 1.312 215 I HN 0.714 nan 8.210 nan 0.000 0.470 216 R N 2.680 123.261 120.500 0.136 0.000 3.412 216 R HA 0.830 5.170 4.340 0.000 0.000 0.216 216 R C 0.693 177.111 176.300 0.198 0.000 1.677 216 R CA -0.242 55.960 56.100 0.171 0.000 0.931 216 R CB 0.856 31.232 30.300 0.126 0.000 2.019 216 R HN 0.453 nan 8.270 nan 0.000 0.537 217 A N -0.049 122.793 122.820 0.036 0.000 1.988 217 A HA 0.076 4.396 4.320 0.000 0.000 0.198 217 A C 1.114 178.705 177.584 0.012 0.000 1.507 217 A CA 0.281 52.334 52.037 0.027 0.000 0.901 217 A CB -0.272 18.745 19.000 0.029 0.000 1.007 217 A HN 0.702 nan 8.150 nan 0.000 0.502 218 N N 0.370 119.073 118.700 0.004 0.000 2.482 218 N HA 0.050 4.790 4.740 0.000 0.000 0.220 218 N C 0.604 176.103 175.510 -0.018 0.000 1.255 218 N CA 0.683 53.729 53.050 -0.008 0.000 0.850 218 N CB -0.104 38.375 38.487 -0.013 0.000 1.127 218 N HN 0.577 nan 8.380 nan 0.000 0.475 219 E N -0.167 120.014 120.200 -0.031 0.000 3.132 219 E HA -0.358 3.992 4.350 0.000 0.000 0.362 219 E C -1.072 175.486 176.600 -0.070 0.000 1.473 219 E CA 1.633 58.005 56.400 -0.046 0.000 1.471 219 E CB -0.684 29.010 29.700 -0.010 0.000 1.727 219 E HN 0.369 nan 8.360 nan 0.000 0.509 220 Y N 0.653 120.955 120.300 0.004 0.000 2.288 220 Y HA 0.229 4.779 4.550 0.000 0.000 0.319 220 Y C -1.536 174.407 175.900 0.072 0.000 1.349 220 Y CA -0.664 57.457 58.100 0.035 0.000 1.287 220 Y CB 0.694 39.172 38.460 0.029 0.000 1.296 220 Y HN 0.362 nan 8.280 nan 0.000 0.431 221 Q N 5.890 125.456 119.800 -0.391 0.000 2.241 221 Q HA 0.409 4.749 4.340 0.000 0.000 0.254 221 Q C -1.238 174.300 176.000 -0.770 0.000 0.917 221 Q CA -0.934 54.639 55.803 -0.383 0.000 0.919 221 Q CB 2.284 30.942 28.738 -0.134 0.000 1.237 221 Q HN 0.451 nan 8.270 nan 0.000 0.434 222 K N 3.489 123.626 120.400 -0.438 0.000 2.604 222 K HA 0.292 4.612 4.320 0.000 0.000 0.247 222 K C -1.164 175.510 176.600 0.124 0.000 0.956 222 K CA -0.561 55.568 56.287 -0.263 0.000 0.896 222 K CB 0.892 33.282 32.500 -0.184 0.000 1.131 222 K HN 0.533 nan 8.250 nan 0.000 0.440 223 I N 6.029 126.662 120.570 0.104 0.000 2.322 223 I HA 0.161 4.331 4.170 0.000 0.000 0.292 223 I C 0.203 176.518 176.117 0.329 0.000 1.060 223 I CA -0.322 61.084 61.300 0.178 0.000 1.309 223 I CB -0.089 37.947 38.000 0.061 0.000 1.415 223 I HN 0.566 nan 8.210 nan 0.000 0.492 224 F N 5.812 125.802 119.950 0.067 0.000 2.563 224 F HA 0.046 4.573 4.527 0.000 0.000 0.363 224 F C 1.214 177.055 175.800 0.069 0.000 1.123 224 F CA -0.361 57.691 58.000 0.088 0.000 1.307 224 F CB 0.637 39.726 39.000 0.149 0.000 1.115 224 F HN 0.328 nan 8.300 nan 0.000 0.592 225 K N 4.247 124.767 120.400 0.200 0.000 2.098 225 K HA 0.194 4.514 4.320 0.000 0.000 0.261 225 K C -1.883 174.812 176.600 0.158 0.000 0.987 225 K CA -1.583 54.784 56.287 0.135 0.000 0.916 225 K CB 0.754 33.297 32.500 0.071 0.000 1.039 225 K HN 0.197 nan 8.250 nan 0.000 0.455 226 P HA -0.313 nan 4.420 nan 0.000 0.219 226 P C 1.338 178.752 177.300 0.190 0.000 1.161 226 P CA 1.531 64.781 63.100 0.249 0.000 0.909 226 P CB 0.227 32.078 31.700 0.252 0.000 0.793 227 Q N 0.197 120.042 119.800 0.075 0.000 2.096 227 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 227 Q C 1.947 177.923 176.000 -0.040 0.000 0.982 227 Q CA 1.931 57.712 55.803 -0.037 0.000 0.850 227 Q CB -0.910 27.808 28.738 -0.032 0.000 0.901 227 Q HN 0.369 nan 8.270 nan 0.000 0.422 228 E N -0.522 119.682 120.200 0.006 0.000 2.110 228 E HA -0.146 4.204 4.350 0.000 0.000 0.193 228 E C 2.016 178.657 176.600 0.068 0.000 0.988 228 E CA 1.274 57.664 56.400 -0.017 0.000 0.804 228 E CB -0.174 29.472 29.700 -0.090 0.000 0.745 228 E HN 0.452 nan 8.360 nan 0.000 0.458 229 I N 1.203 121.865 120.570 0.153 0.000 2.439 229 I HA -0.210 3.960 4.170 0.000 0.000 0.251 229 I C 2.576 178.713 176.117 0.034 0.000 1.139 229 I CA 0.867 62.244 61.300 0.128 0.000 1.438 229 I CB -0.129 37.986 38.000 0.192 0.000 1.085 229 I HN -0.002 nan 8.210 nan 0.000 0.427 230 K N 1.001 121.384 120.400 -0.028 0.000 2.097 230 K HA -0.198 4.122 4.320 0.000 0.000 0.205 230 K C 1.545 178.064 176.600 -0.136 0.000 1.050 230 K CA 1.662 57.832 56.287 -0.196 0.000 0.938 230 K CB 0.037 32.189 32.500 -0.581 0.000 0.718 230 K HN 0.204 nan 8.250 nan 0.000 0.442 231 D N 1.338 121.674 120.400 -0.106 0.000 2.077 231 D HA -0.198 4.442 4.640 0.000 0.000 0.193 231 D C 1.825 178.085 176.300 -0.067 0.000 0.989 231 D CA 0.930 54.879 54.000 -0.084 0.000 0.831 231 D CB -0.429 40.325 40.800 -0.075 0.000 0.979 231 D HN 0.187 nan 8.370 nan 0.000 0.449 232 I N 0.953 121.488 120.570 -0.060 0.000 2.502 232 I HA -0.231 3.939 4.170 0.000 0.000 0.258 232 I C 1.870 177.931 176.117 -0.092 0.000 1.172 232 I CA 0.876 62.133 61.300 -0.072 0.000 1.430 232 I CB -0.247 37.698 38.000 -0.091 0.000 1.086 232 I HN -0.041 nan 8.210 nan 0.000 0.440 233 L N -0.027 121.145 121.223 -0.084 0.000 2.109 233 L HA -0.089 4.251 4.340 0.000 0.000 0.207 233 L C 2.423 179.268 176.870 -0.041 0.000 1.086 233 L CA 1.283 56.087 54.840 -0.060 0.000 0.760 233 L CB -0.595 41.450 42.059 -0.023 0.000 0.910 233 L HN 0.018 nan 8.230 nan 0.000 0.437 234 V N -0.505 119.381 119.914 -0.047 0.000 2.283 234 V HA -0.215 3.905 4.120 0.000 0.000 0.243 234 V C 2.577 178.652 176.094 -0.031 0.000 1.039 234 V CA 1.321 63.598 62.300 -0.038 0.000 1.016 234 V CB -0.597 31.197 31.823 -0.047 0.000 0.650 234 V HN 0.359 nan 8.190 nan 0.000 0.449 235 K N 1.073 121.452 120.400 -0.035 0.000 2.020 235 K HA -0.191 4.129 4.320 0.000 0.000 0.212 235 K C 2.062 178.650 176.600 -0.021 0.000 1.050 235 K CA 2.149 58.420 56.287 -0.027 0.000 0.929 235 K CB -1.829 30.655 32.500 -0.027 0.000 0.714 235 K HN 0.688 nan 8.250 nan 0.000 0.443 236 T N -1.228 113.311 114.554 -0.026 0.000 3.219 236 T HA 0.105 4.455 4.350 0.000 0.000 0.264 236 T C 1.087 175.780 174.700 -0.012 0.000 1.178 236 T CA 0.673 62.762 62.100 -0.018 0.000 1.057 236 T CB -0.834 68.017 68.868 -0.027 0.000 0.919 236 T HN 0.458 nan 8.240 nan 0.000 0.545 237 G N 1.143 109.935 108.800 -0.013 0.000 2.298 237 G HA2 -0.160 3.800 3.960 0.000 0.000 0.287 237 G HA3 -0.160 3.800 3.960 0.000 0.000 0.287 237 G C 0.343 175.240 174.900 -0.005 0.000 1.075 237 G CA 0.096 45.191 45.100 -0.008 0.000 0.960 237 G HN 0.531 nan 8.290 nan 0.000 0.502 238 I N -0.346 120.220 120.570 -0.007 0.000 4.557 238 I HA 0.093 4.263 4.170 0.000 0.000 0.333 238 I C 1.460 177.578 176.117 0.003 0.000 1.332 238 I CA 1.171 62.471 61.300 0.000 0.000 1.240 238 I CB -0.902 37.099 38.000 0.002 0.000 1.312 238 I HN 0.380 nan 8.210 nan 0.000 0.457 239 T N 0.000 114.550 114.554 -0.006 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