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 1uwg_1_X DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPKF MSTSVGDRVS VTcKASQNVG THVAWYQQKP GQSPKTLIYS DATA SEQUENCE ASYRYSGVPD RFTGSGSGTD FTLTIRDVQS EDAAEYFcQQ YNLFPVTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAAVAWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSAD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.615 176.600 0.025 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.725 29.700 0.041 0.000 0.812 2 L N 3.422 124.653 121.223 0.015 0.000 2.416 2 L HA 0.310 4.641 4.340 -0.015 0.000 0.272 2 L C -0.011 176.867 176.870 0.013 0.000 1.161 2 L CA -0.447 54.396 54.840 0.006 0.000 0.845 2 L CB 1.037 43.085 42.059 -0.018 0.000 1.119 2 L HN 0.382 nan 8.230 nan 0.000 0.464 3 V N 4.798 124.726 119.914 0.023 0.000 2.427 3 V HA 0.329 4.440 4.120 -0.015 0.000 0.286 3 V C 0.305 176.422 176.094 0.037 0.000 1.034 3 V CA -0.538 61.783 62.300 0.036 0.000 0.893 3 V CB 1.689 33.538 31.823 0.044 0.000 0.982 3 V HN 0.588 nan 8.190 nan 0.000 0.452 4 M N 4.148 123.774 119.600 0.043 0.000 2.072 4 M HA 0.310 4.781 4.480 -0.015 0.000 0.331 4 M C -0.073 176.276 176.300 0.081 0.000 1.004 4 M CA -0.120 55.207 55.300 0.045 0.000 0.952 4 M CB 0.938 33.544 32.600 0.010 0.000 1.511 4 M HN 0.699 nan 8.290 nan 0.000 0.422 5 T N 3.307 117.915 114.554 0.089 0.000 2.749 5 T HA 0.492 4.833 4.350 -0.015 0.000 0.287 5 T C -0.633 174.140 174.700 0.121 0.000 0.970 5 T CA -0.383 61.777 62.100 0.101 0.000 0.980 5 T CB 1.029 69.948 68.868 0.085 0.000 0.924 5 T HN 0.738 nan 8.240 nan 0.000 0.456 6 Q N 3.232 123.113 119.800 0.135 0.000 2.312 6 Q HA 0.663 4.994 4.340 -0.015 0.000 0.263 6 Q C -1.309 174.777 176.000 0.144 0.000 0.995 6 Q CA -0.668 55.232 55.803 0.162 0.000 0.853 6 Q CB 1.277 30.125 28.738 0.183 0.000 1.300 6 Q HN 0.822 nan 8.270 nan 0.000 0.448 7 S N 4.329 120.119 115.700 0.150 0.000 2.540 7 S HA 0.653 5.114 4.470 -0.015 0.000 0.275 7 S C -2.761 171.899 174.600 0.101 0.000 1.123 7 S CA -1.249 57.020 58.200 0.116 0.000 0.907 7 S CB 1.809 65.068 63.200 0.098 0.000 1.081 7 S HN 0.552 nan 8.310 nan 0.000 0.476 8 P HA 0.492 nan 4.420 nan 0.000 0.280 8 P C 0.012 177.374 177.300 0.102 0.000 1.272 8 P CA -0.608 62.543 63.100 0.086 0.000 0.819 8 P CB 1.169 32.914 31.700 0.076 0.000 1.122 9 K N -0.232 120.245 120.400 0.129 0.000 2.057 9 K HA 0.085 4.396 4.320 -0.015 0.000 0.206 9 K C 0.605 177.327 176.600 0.204 0.000 1.050 9 K CA 1.456 57.833 56.287 0.151 0.000 0.935 9 K CB -0.315 32.276 32.500 0.151 0.000 0.715 9 K HN 0.475 nan 8.250 nan 0.000 0.439 10 F N -0.222 119.760 119.950 0.053 0.000 2.599 10 F HA 0.494 5.012 4.527 -0.015 0.000 0.311 10 F C -1.476 174.355 175.800 0.052 0.000 1.076 10 F CA -1.098 56.936 58.000 0.056 0.000 0.937 10 F CB 1.685 40.720 39.000 0.058 0.000 1.282 10 F HN -0.180 nan 8.300 nan 0.000 0.460 11 M N 5.174 124.327 119.600 -0.744 0.000 2.373 11 M HA 0.370 4.841 4.480 -0.015 0.000 0.290 11 M C -2.306 173.678 176.300 -0.527 0.000 1.143 11 M CA -0.229 54.852 55.300 -0.365 0.000 0.949 11 M CB 1.800 34.314 32.600 -0.142 0.000 1.756 11 M HN 0.640 nan 8.290 nan 0.000 0.494 12 S N 2.662 118.270 115.700 -0.153 0.000 2.478 12 S HA 0.811 5.271 4.470 -0.015 0.000 0.312 12 S C -1.081 173.526 174.600 0.013 0.000 1.094 12 S CA -0.120 58.065 58.200 -0.024 0.000 1.081 12 S CB 1.721 65.061 63.200 0.232 0.000 1.007 12 S HN 0.858 nan 8.310 nan 0.000 0.475 13 T N 3.051 117.595 114.554 -0.016 0.000 2.916 13 T HA 0.540 4.881 4.350 -0.015 0.000 0.305 13 T C -0.274 174.409 174.700 -0.028 0.000 1.119 13 T CA -0.384 61.703 62.100 -0.021 0.000 1.008 13 T CB 1.704 70.539 68.868 -0.054 0.000 1.129 13 T HN 0.592 nan 8.240 nan 0.000 0.480 14 S N 1.128 116.813 115.700 -0.025 0.000 2.589 14 S HA 0.392 4.853 4.470 -0.015 0.000 0.265 14 S C 0.065 174.633 174.600 -0.054 0.000 1.342 14 S CA -0.496 57.681 58.200 -0.039 0.000 1.005 14 S CB 0.554 63.738 63.200 -0.026 0.000 0.909 14 S HN 0.564 nan 8.310 nan 0.000 0.555 15 V N 2.399 122.277 119.914 -0.060 0.000 2.521 15 V HA 0.474 4.585 4.120 -0.015 0.000 0.286 15 V C 1.309 177.368 176.094 -0.059 0.000 1.034 15 V CA 1.456 63.719 62.300 -0.062 0.000 1.045 15 V CB 0.214 32.001 31.823 -0.061 0.000 0.974 15 V HN 1.227 nan 8.190 nan 0.000 0.480 16 G N 4.039 112.798 108.800 -0.069 0.000 2.218 16 G HA2 -0.165 3.785 3.960 -0.015 0.000 0.216 16 G HA3 -0.165 3.785 3.960 -0.015 0.000 0.216 16 G C -0.011 174.845 174.900 -0.073 0.000 0.994 16 G CA -0.048 45.011 45.100 -0.069 0.000 0.637 16 G HN 0.645 nan 8.290 nan 0.000 0.505 17 D N -0.049 120.307 120.400 -0.073 0.000 2.369 17 D HA 0.494 5.125 4.640 -0.015 0.000 0.241 17 D C 0.785 177.027 176.300 -0.096 0.000 1.271 17 D CA 0.075 54.031 54.000 -0.073 0.000 0.942 17 D CB 0.474 41.235 40.800 -0.065 0.000 1.129 17 D HN 0.429 nan 8.370 nan 0.000 0.476 18 R N 0.339 120.784 120.500 -0.092 0.000 2.476 18 R HA 0.491 4.822 4.340 -0.015 0.000 0.305 18 R C -1.440 174.795 176.300 -0.107 0.000 0.965 18 R CA -0.660 55.373 56.100 -0.111 0.000 0.867 18 R CB 0.968 31.207 30.300 -0.101 0.000 1.176 18 R HN 0.308 nan 8.270 nan 0.000 0.447 19 V N 0.239 120.073 119.914 -0.134 0.000 2.823 19 V HA 0.715 4.826 4.120 -0.015 0.000 0.312 19 V C -0.763 175.237 176.094 -0.156 0.000 1.072 19 V CA -0.649 61.573 62.300 -0.130 0.000 0.937 19 V CB 2.211 33.947 31.823 -0.143 0.000 1.013 19 V HN 0.682 nan 8.190 nan 0.000 0.430 20 S N 2.540 118.163 115.700 -0.129 0.000 2.605 20 S HA 0.682 5.143 4.470 -0.015 0.000 0.308 20 S C -0.433 174.099 174.600 -0.113 0.000 1.113 20 S CA -0.527 57.590 58.200 -0.139 0.000 1.049 20 S CB 1.538 64.680 63.200 -0.097 0.000 1.001 20 S HN 0.844 nan 8.310 nan 0.000 0.480 21 V N 3.140 122.954 119.914 -0.167 0.000 2.607 21 V HA 0.521 4.632 4.120 -0.015 0.000 0.289 21 V C 0.537 176.682 176.094 0.084 0.000 1.053 21 V CA -0.318 61.948 62.300 -0.057 0.000 0.996 21 V CB 1.591 33.365 31.823 -0.082 0.000 0.995 21 V HN 0.808 nan 8.190 nan 0.000 0.476 22 T N 2.739 117.423 114.554 0.216 0.000 2.885 22 T HA 0.507 4.848 4.350 -0.015 0.000 0.285 22 T C -0.845 174.083 174.700 0.380 0.000 1.019 22 T CA -0.244 62.031 62.100 0.292 0.000 1.010 22 T CB 1.415 70.381 68.868 0.164 0.000 1.022 22 T HN 0.764 nan 8.240 nan 0.000 0.466 23 c N 2.684 121.524 118.600 0.400 0.000 2.482 23 c HA 0.639 5.199 4.570 -0.015 0.000 0.317 23 c C -0.317 173.946 174.090 0.288 0.000 1.197 23 c CA -0.944 55.556 56.329 0.285 0.000 1.432 23 c CB 1.084 43.668 42.510 0.124 0.000 2.062 23 c HN 0.896 nan 8.230 nan 0.000 0.471 24 K N 2.702 123.219 120.400 0.194 0.000 2.307 24 K HA 0.750 5.061 4.320 -0.015 0.000 0.263 24 K C -0.340 176.351 176.600 0.152 0.000 0.973 24 K CA -0.124 56.260 56.287 0.162 0.000 0.846 24 K CB 1.261 33.821 32.500 0.101 0.000 1.100 24 K HN 0.830 nan 8.250 nan 0.000 0.438 25 A N 2.021 124.956 122.820 0.192 0.000 2.295 25 A HA 0.319 4.629 4.320 -0.015 0.000 0.318 25 A C 0.248 177.882 177.584 0.084 0.000 1.134 25 A CA -0.609 51.512 52.037 0.139 0.000 0.827 25 A CB 0.859 19.985 19.000 0.211 0.000 1.136 25 A HN 0.804 nan 8.150 nan 0.000 0.493 26 S N -0.101 115.630 115.700 0.053 0.000 2.614 26 S HA 0.376 4.837 4.470 -0.015 0.000 0.230 26 S C -0.003 174.611 174.600 0.024 0.000 0.952 26 S CA -0.119 58.103 58.200 0.036 0.000 0.949 26 S CB -0.259 62.959 63.200 0.031 0.000 0.786 26 S HN 0.658 nan 8.310 nan 0.000 0.478 27 Q N 1.096 120.913 119.800 0.028 0.000 2.518 27 Q HA 0.212 4.542 4.340 -0.015 0.000 0.254 27 Q C -1.387 174.622 176.000 0.016 0.000 0.962 27 Q CA -0.459 55.351 55.803 0.012 0.000 0.982 27 Q CB 0.924 29.662 28.738 -0.000 0.000 1.516 27 Q HN 0.151 nan 8.270 nan 0.000 0.426 28 N N 1.711 120.413 118.700 0.003 0.000 2.160 28 N HA -0.077 4.654 4.740 -0.015 0.000 0.283 28 N C 0.494 175.992 175.510 -0.020 0.000 1.363 28 N CA 0.739 53.788 53.050 -0.001 0.000 0.848 28 N CB 0.733 39.204 38.487 -0.027 0.000 1.127 28 N HN 0.489 nan 8.380 nan 0.000 0.493 29 V N 1.147 121.075 119.914 0.024 0.000 3.376 29 V HA 0.370 4.481 4.120 -0.015 0.000 0.313 29 V C 1.347 177.321 176.094 -0.199 0.000 1.393 29 V CA 0.369 62.612 62.300 -0.095 0.000 1.125 29 V CB -0.262 31.493 31.823 -0.112 0.000 1.037 29 V HN 0.788 nan 8.190 nan 0.000 0.440 30 G N 2.333 111.072 108.800 -0.102 0.000 2.561 30 G HA2 -0.348 3.603 3.960 -0.015 0.000 0.289 30 G HA3 -0.348 3.603 3.960 -0.015 0.000 0.289 30 G C 0.704 175.628 174.900 0.039 0.000 1.169 30 G CA 1.213 46.233 45.100 -0.133 0.000 0.980 30 G HN 1.506 nan 8.290 nan 0.000 0.550 31 T N -3.354 111.197 114.554 -0.005 0.000 3.182 31 T HA 0.415 4.756 4.350 -0.015 0.000 0.277 31 T C 0.574 175.304 174.700 0.049 0.000 1.013 31 T CA 0.700 62.890 62.100 0.150 0.000 0.900 31 T CB -0.184 68.807 68.868 0.205 0.000 1.098 31 T HN 0.759 nan 8.240 nan 0.000 0.543 32 H N 1.675 120.531 119.070 -0.358 0.000 3.268 32 H HA 0.453 4.999 4.556 -0.015 0.000 0.213 32 H C 0.244 174.903 175.328 -1.115 0.000 1.858 32 H CA -0.558 54.917 56.048 -0.956 0.000 1.386 32 H CB -0.124 28.995 29.762 -1.071 0.000 1.734 32 H HN 0.342 nan 8.280 nan 0.000 0.612 33 V N -0.268 119.393 119.914 -0.422 0.000 2.735 33 V HA 0.871 4.982 4.120 -0.015 0.000 0.310 33 V C -0.809 175.315 176.094 0.049 0.000 1.061 33 V CA -0.736 61.376 62.300 -0.313 0.000 0.913 33 V CB 1.798 33.137 31.823 -0.807 0.000 1.005 33 V HN 0.402 nan 8.190 nan 0.000 0.428 34 A N 4.463 127.288 122.820 0.008 0.000 2.350 34 A HA 0.965 5.276 4.320 -0.015 0.000 0.318 34 A C -1.509 175.876 177.584 -0.332 0.000 1.132 34 A CA -0.767 51.223 52.037 -0.077 0.000 0.811 34 A CB 1.366 20.268 19.000 -0.164 0.000 1.313 34 A HN 1.035 nan 8.150 nan 0.000 0.454 35 W N -0.576 120.617 121.300 -0.178 0.000 2.736 35 W HA 0.675 5.326 4.660 -0.015 0.000 0.335 35 W C -1.212 175.157 176.519 -0.251 0.000 1.059 35 W CA 0.064 57.376 57.345 -0.054 0.000 1.226 35 W CB 1.562 31.056 29.460 0.057 0.000 1.416 35 W HN 0.617 nan 8.180 nan 0.000 0.505 36 Y N 0.821 121.414 120.300 0.488 0.000 2.536 36 Y HA 0.428 4.969 4.550 -0.015 0.000 0.347 36 Y C -0.218 175.842 175.900 0.266 0.000 1.000 36 Y CA -1.401 56.894 58.100 0.325 0.000 1.051 36 Y CB 2.227 40.866 38.460 0.298 0.000 1.259 36 Y HN 0.278 nan 8.280 nan 0.000 0.468 37 Q N 2.598 122.515 119.800 0.195 0.000 2.321 37 Q HA 0.356 4.687 4.340 -0.015 0.000 0.270 37 Q C -1.733 174.214 176.000 -0.089 0.000 1.032 37 Q CA -0.878 54.798 55.803 -0.211 0.000 0.784 37 Q CB 2.205 30.730 28.738 -0.356 0.000 1.264 37 Q HN 0.849 nan 8.270 nan 0.000 0.448 38 Q N 3.811 123.550 119.800 -0.102 0.000 2.325 38 Q HA 0.405 4.736 4.340 -0.015 0.000 0.270 38 Q C -1.466 174.498 176.000 -0.061 0.000 1.020 38 Q CA -0.504 55.298 55.803 -0.001 0.000 0.785 38 Q CB 1.491 30.325 28.738 0.161 0.000 1.259 38 Q HN 0.486 nan 8.270 nan 0.000 0.452 39 K N 3.860 124.231 120.400 -0.048 0.000 2.095 39 K HA 0.465 4.776 4.320 -0.015 0.000 0.252 39 K C -2.474 174.122 176.600 -0.007 0.000 0.977 39 K CA -2.128 54.139 56.287 -0.033 0.000 0.900 39 K CB 0.999 33.483 32.500 -0.027 0.000 1.060 39 K HN 0.456 nan 8.250 nan 0.000 0.449 40 P HA -0.108 nan 4.420 nan 0.000 0.257 40 P C 0.178 177.480 177.300 0.004 0.000 1.162 40 P CA 1.151 64.259 63.100 0.012 0.000 0.762 40 P CB 0.107 31.812 31.700 0.009 0.000 0.753 41 G N 2.115 110.919 108.800 0.007 0.000 2.273 41 G HA2 -0.248 3.702 3.960 -0.015 0.000 0.280 41 G HA3 -0.248 3.702 3.960 -0.015 0.000 0.280 41 G C -0.218 174.676 174.900 -0.010 0.000 1.047 41 G CA -0.213 44.886 45.100 -0.001 0.000 0.869 41 G HN 0.604 nan 8.290 nan 0.000 0.502 42 Q N -0.599 119.193 119.800 -0.013 0.000 2.416 42 Q HA 0.576 4.907 4.340 -0.015 0.000 0.281 42 Q C 0.202 176.183 176.000 -0.032 0.000 1.067 42 Q CA -0.345 55.445 55.803 -0.021 0.000 0.809 42 Q CB 2.029 30.755 28.738 -0.019 0.000 1.418 42 Q HN 0.595 nan 8.270 nan 0.000 0.411 43 S N 0.615 116.289 115.700 -0.042 0.000 2.593 43 S HA 0.385 4.846 4.470 -0.015 0.000 0.269 43 S C -2.419 172.148 174.600 -0.054 0.000 1.334 43 S CA -1.008 57.153 58.200 -0.064 0.000 1.015 43 S CB 0.014 63.174 63.200 -0.067 0.000 0.912 43 S HN 0.273 nan 8.310 nan 0.000 0.541 44 P HA 0.409 nan 4.420 nan 0.000 0.271 44 P C -0.791 176.528 177.300 0.031 0.000 1.216 44 P CA -0.318 62.764 63.100 -0.031 0.000 0.776 44 P CB 0.351 31.952 31.700 -0.166 0.000 0.881 45 K N 1.122 121.577 120.400 0.091 0.000 2.259 45 K HA 0.489 4.800 4.320 -0.015 0.000 0.252 45 K C -0.561 176.134 176.600 0.158 0.000 0.936 45 K CA -0.417 55.914 56.287 0.074 0.000 0.810 45 K CB 0.845 33.343 32.500 -0.003 0.000 1.143 45 K HN 0.263 nan 8.250 nan 0.000 0.427 46 T N 3.744 118.341 114.554 0.072 0.000 2.794 46 T HA 0.225 4.566 4.350 -0.015 0.000 0.296 46 T C 1.197 175.875 174.700 -0.037 0.000 0.949 46 T CA -0.299 61.762 62.100 -0.064 0.000 1.101 46 T CB 0.337 69.032 68.868 -0.287 0.000 0.905 46 T HN 0.370 nan 8.240 nan 0.000 0.516 47 L N 2.550 123.795 121.223 0.037 0.000 2.269 47 L HA 0.442 4.773 4.340 -0.015 0.000 0.200 47 L C 0.472 177.497 176.870 0.259 0.000 1.069 47 L CA 0.634 55.514 54.840 0.067 0.000 0.804 47 L CB 0.040 42.040 42.059 -0.098 0.000 0.987 47 L HN 0.510 nan 8.230 nan 0.000 0.468 48 I N -0.906 119.819 120.570 0.260 0.000 2.686 48 I HA 0.268 4.428 4.170 -0.015 0.000 0.295 48 I C -1.233 174.989 176.117 0.175 0.000 1.114 48 I CA -0.906 60.487 61.300 0.154 0.000 1.038 48 I CB 2.373 40.493 38.000 0.201 0.000 1.238 48 I HN -0.068 nan 8.210 nan 0.000 0.420 49 Y N 2.498 122.797 120.300 -0.003 0.000 2.562 49 Y HA 0.637 5.178 4.550 -0.015 0.000 0.343 49 Y C 0.686 176.684 175.900 0.164 0.000 1.025 49 Y CA -1.878 56.239 58.100 0.028 0.000 1.082 49 Y CB 1.367 39.709 38.460 -0.198 0.000 1.264 49 Y HN 0.596 nan 8.280 nan 0.000 0.478 50 S N 0.754 116.751 115.700 0.494 0.000 3.641 50 S HA -0.163 4.298 4.470 -0.015 0.000 0.346 50 S C 1.047 175.831 174.600 0.307 0.000 1.074 50 S CA 1.281 59.743 58.200 0.436 0.000 1.026 50 S CB -1.712 61.825 63.200 0.561 0.000 0.908 50 S HN 2.532 nan 8.310 nan 0.000 0.479 51 A N -0.967 121.986 122.820 0.222 0.000 1.692 51 A HA -0.345 3.966 4.320 -0.015 0.000 0.227 51 A C 1.622 179.319 177.584 0.188 0.000 0.391 51 A CA 2.541 54.720 52.037 0.237 0.000 1.099 51 A CB -2.530 16.642 19.000 0.286 0.000 1.456 51 A HN 2.120 nan 8.150 nan 0.000 0.714 52 S N -2.426 113.282 115.700 0.013 0.000 2.629 52 S HA 0.566 5.027 4.470 -0.015 0.000 0.236 52 S C -0.003 174.344 174.600 -0.421 0.000 1.010 52 S CA 0.085 58.169 58.200 -0.193 0.000 0.981 52 S CB 0.069 63.095 63.200 -0.289 0.000 0.919 52 S HN 0.650 nan 8.310 nan 0.000 0.514 53 Y N 2.032 122.149 120.300 -0.305 0.000 2.342 53 Y HA 0.585 5.126 4.550 -0.015 0.000 0.334 53 Y C 0.709 176.177 175.900 -0.721 0.000 1.067 53 Y CA -1.023 56.727 58.100 -0.584 0.000 1.128 53 Y CB 0.917 38.799 38.460 -0.962 0.000 1.200 53 Y HN -0.021 nan 8.280 nan 0.000 0.464 54 R N 1.802 122.140 120.500 -0.270 0.000 2.457 54 R HA 0.368 4.699 4.340 -0.015 0.000 0.284 54 R C -1.194 175.056 176.300 -0.083 0.000 1.024 54 R CA -0.660 55.359 56.100 -0.135 0.000 1.025 54 R CB 0.839 31.144 30.300 0.009 0.000 1.063 54 R HN 0.625 nan 8.270 nan 0.000 0.493 55 Y N -0.051 120.313 120.300 0.107 0.000 2.326 55 Y HA 0.128 4.669 4.550 -0.015 0.000 0.324 55 Y C 0.847 176.816 175.900 0.115 0.000 1.291 55 Y CA 0.035 58.248 58.100 0.188 0.000 1.348 55 Y CB 1.155 39.710 38.460 0.158 0.000 1.294 55 Y HN 0.548 nan 8.280 nan 0.000 0.525 56 S N 0.564 116.434 115.700 0.282 0.000 2.573 56 S HA 0.300 4.761 4.470 -0.015 0.000 0.277 56 S C 1.215 175.901 174.600 0.143 0.000 1.346 56 S CA 0.467 58.769 58.200 0.170 0.000 1.034 56 S CB 0.238 63.519 63.200 0.134 0.000 0.879 56 S HN 1.120 nan 8.310 nan 0.000 0.528 57 G N 0.430 109.296 108.800 0.110 0.000 2.417 57 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.233 57 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.233 57 G C 0.192 175.158 174.900 0.111 0.000 1.103 57 G CA 0.013 45.169 45.100 0.093 0.000 0.647 57 G HN 0.906 nan 8.290 nan 0.000 0.512 58 V N 3.983 123.974 119.914 0.128 0.000 2.434 58 V HA 0.304 4.415 4.120 -0.015 0.000 0.281 58 V C -1.187 175.039 176.094 0.221 0.000 1.005 58 V CA -0.474 61.915 62.300 0.148 0.000 1.089 58 V CB 0.378 32.275 31.823 0.123 0.000 0.978 58 V HN 0.292 nan 8.190 nan 0.000 0.474 59 P HA 0.054 nan 4.420 nan 0.000 0.265 59 P C 0.299 177.725 177.300 0.211 0.000 1.187 59 P CA -0.099 63.145 63.100 0.240 0.000 0.766 59 P CB 0.469 32.307 31.700 0.231 0.000 0.820 60 D N 2.518 122.967 120.400 0.082 0.000 2.263 60 D HA -0.178 4.453 4.640 -0.015 0.000 0.208 60 D C 1.576 177.854 176.300 -0.036 0.000 0.971 60 D CA 0.881 54.902 54.000 0.035 0.000 0.867 60 D CB -0.685 40.119 40.800 0.005 0.000 0.929 60 D HN 0.491 nan 8.370 nan 0.000 0.492 61 R N 0.190 120.611 120.500 -0.133 0.000 2.249 61 R HA -0.107 4.224 4.340 -0.015 0.000 0.230 61 R C -0.198 175.850 176.300 -0.419 0.000 1.121 61 R CA 0.524 56.440 56.100 -0.307 0.000 0.997 61 R CB -0.402 29.640 30.300 -0.430 0.000 0.867 61 R HN 0.029 nan 8.270 nan 0.000 0.465 62 F N 0.768 120.684 119.950 -0.057 0.000 2.408 62 F HA 0.361 4.879 4.527 -0.015 0.000 0.344 62 F C 0.437 176.176 175.800 -0.102 0.000 1.112 62 F CA -0.250 57.700 58.000 -0.083 0.000 1.096 62 F CB 1.956 40.937 39.000 -0.033 0.000 1.129 62 F HN -0.058 nan 8.300 nan 0.000 0.486 63 T N 0.919 115.488 114.554 0.026 0.000 2.923 63 T HA 0.798 5.139 4.350 -0.015 0.000 0.311 63 T C -0.735 173.889 174.700 -0.127 0.000 1.183 63 T CA -0.662 61.407 62.100 -0.051 0.000 1.020 63 T CB 1.621 70.446 68.868 -0.072 0.000 1.165 63 T HN 0.875 nan 8.240 nan 0.000 0.482 64 G N 1.257 110.001 108.800 -0.094 0.000 2.519 64 G HA2 0.741 4.692 3.960 -0.015 0.000 0.307 64 G HA3 0.741 4.692 3.960 -0.015 0.000 0.307 64 G C -0.687 174.229 174.900 0.027 0.000 1.266 64 G CA -0.382 44.691 45.100 -0.046 0.000 0.970 64 G HN 1.429 nan 8.290 nan 0.000 0.481 65 S N -0.884 114.886 115.700 0.116 0.000 2.776 65 S HA 0.956 5.417 4.470 -0.015 0.000 0.292 65 S C 0.120 174.834 174.600 0.190 0.000 1.187 65 S CA -0.049 58.208 58.200 0.094 0.000 0.834 65 S CB 1.465 64.675 63.200 0.016 0.000 1.199 65 S HN 2.637 nan 8.310 nan 0.000 0.514 66 G N -0.135 108.714 108.800 0.083 0.000 2.592 66 G HA2 0.433 4.383 3.960 -0.015 0.000 0.684 66 G HA3 0.433 4.383 3.960 -0.015 0.000 0.684 66 G C -0.464 174.413 174.900 -0.038 0.000 1.291 66 G CA 0.122 45.201 45.100 -0.036 0.000 0.891 66 G HN 2.476 nan 8.290 nan 0.000 0.544 67 S N -1.489 113.987 115.700 -0.373 0.000 2.597 67 S HA 0.898 5.359 4.470 -0.015 0.000 0.274 67 S C 1.039 175.396 174.600 -0.405 0.000 1.132 67 S CA 0.700 58.785 58.200 -0.192 0.000 0.835 67 S CB 1.208 64.398 63.200 -0.016 0.000 1.092 67 S HN 3.232 nan 8.310 nan 0.000 0.457 68 G N 1.627 110.354 108.800 -0.122 0.000 3.594 68 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.285 68 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.285 68 G C 0.903 175.772 174.900 -0.051 0.000 1.551 68 G CA 1.353 46.397 45.100 -0.094 0.000 1.061 68 G HN 2.325 nan 8.290 nan 0.000 0.624 69 T N -2.721 111.682 114.554 -0.251 0.000 2.975 69 T HA 0.410 4.751 4.350 -0.015 0.000 0.261 69 T C 0.033 174.570 174.700 -0.272 0.000 0.984 69 T CA 1.103 63.153 62.100 -0.084 0.000 0.911 69 T CB 0.846 69.697 68.868 -0.029 0.000 1.127 69 T HN 0.416 nan 8.240 nan 0.000 0.514 70 D N 1.010 120.999 120.400 -0.685 0.000 2.344 70 D HA 0.612 5.243 4.640 -0.015 0.000 0.239 70 D C -1.247 174.549 176.300 -0.839 0.000 1.064 70 D CA -0.295 53.401 54.000 -0.506 0.000 0.829 70 D CB 1.349 42.006 40.800 -0.237 0.000 1.129 70 D HN 0.293 nan 8.370 nan 0.000 0.506 71 F N 0.009 120.029 119.950 0.116 0.000 2.613 71 F HA 0.556 5.074 4.527 -0.015 0.000 0.314 71 F C 0.367 176.370 175.800 0.337 0.000 1.075 71 F CA -0.745 57.381 58.000 0.211 0.000 0.945 71 F CB 2.361 41.488 39.000 0.211 0.000 1.310 71 F HN -0.106 nan 8.300 nan 0.000 0.467 72 T N 2.186 117.070 114.554 0.551 0.000 3.041 72 T HA 0.475 4.816 4.350 -0.015 0.000 0.321 72 T C -1.859 172.775 174.700 -0.110 0.000 1.184 72 T CA -0.466 61.791 62.100 0.262 0.000 1.050 72 T CB 1.935 70.854 68.868 0.085 0.000 1.159 72 T HN 0.531 nan 8.240 nan 0.000 0.469 73 L N 2.760 123.569 121.223 -0.691 0.000 2.307 73 L HA 0.793 5.124 4.340 -0.015 0.000 0.284 73 L C -0.431 176.141 176.870 -0.496 0.000 1.023 73 L CA 0.251 54.484 54.840 -1.012 0.000 0.810 73 L CB 1.682 42.626 42.059 -1.859 0.000 1.231 73 L HN 0.622 nan 8.230 nan 0.000 0.423 74 T N 6.234 120.587 114.554 -0.335 0.000 2.812 74 T HA 0.586 4.927 4.350 -0.015 0.000 0.282 74 T C -0.485 174.086 174.700 -0.214 0.000 0.990 74 T CA -0.136 61.825 62.100 -0.232 0.000 0.960 74 T CB 0.701 69.470 68.868 -0.166 0.000 0.948 74 T HN 0.410 nan 8.240 nan 0.000 0.438 75 I N 4.040 124.465 120.570 -0.242 0.000 2.330 75 I HA 0.383 4.544 4.170 -0.015 0.000 0.289 75 I C 1.385 177.341 176.117 -0.269 0.000 1.001 75 I CA -0.608 60.506 61.300 -0.310 0.000 1.193 75 I CB 1.487 39.292 38.000 -0.324 0.000 1.345 75 I HN 0.548 nan 8.210 nan 0.000 0.461 76 R N 2.368 122.701 120.500 -0.278 0.000 2.173 76 R HA 0.058 4.388 4.340 -0.015 0.000 0.208 76 R C -0.072 176.121 176.300 -0.178 0.000 1.035 76 R CA 0.536 56.517 56.100 -0.198 0.000 1.004 76 R CB 0.090 30.289 30.300 -0.169 0.000 0.917 76 R HN 0.487 nan 8.270 nan 0.000 0.462 77 D N 0.749 121.020 120.400 -0.214 0.000 2.552 77 D HA 0.104 4.735 4.640 -0.015 0.000 0.285 77 D C -0.935 175.260 176.300 -0.175 0.000 1.206 77 D CA -0.378 53.524 54.000 -0.163 0.000 0.826 77 D CB 0.876 41.593 40.800 -0.138 0.000 1.179 77 D HN -0.252 nan 8.370 nan 0.000 0.508 78 V N 3.319 123.136 119.914 -0.162 0.000 2.584 78 V HA 0.019 4.130 4.120 -0.015 0.000 0.303 78 V C 0.634 176.671 176.094 -0.095 0.000 1.035 78 V CA 0.339 62.556 62.300 -0.138 0.000 1.172 78 V CB 0.541 32.294 31.823 -0.116 0.000 0.896 78 V HN 0.389 nan 8.190 nan 0.000 0.486 79 Q N 2.943 122.700 119.800 -0.071 0.000 2.297 79 Q HA 0.364 4.695 4.340 -0.015 0.000 0.268 79 Q C 1.379 177.365 176.000 -0.025 0.000 1.045 79 Q CA 0.005 55.782 55.803 -0.044 0.000 0.861 79 Q CB 1.600 30.322 28.738 -0.028 0.000 1.344 79 Q HN 0.813 nan 8.270 nan 0.000 0.452 80 S N 0.538 116.219 115.700 -0.033 0.000 2.370 80 S HA -0.202 4.259 4.470 -0.015 0.000 0.226 80 S C 1.208 175.801 174.600 -0.011 0.000 1.033 80 S CA 1.701 59.878 58.200 -0.038 0.000 1.011 80 S CB -0.229 62.938 63.200 -0.055 0.000 0.852 80 S HN 0.699 nan 8.310 nan 0.000 0.457 81 E N 1.256 121.460 120.200 0.006 0.000 2.463 81 E HA -0.150 4.191 4.350 -0.015 0.000 0.201 81 E C 0.251 176.895 176.600 0.073 0.000 1.045 81 E CA 1.035 57.452 56.400 0.029 0.000 0.872 81 E CB -0.496 29.225 29.700 0.034 0.000 0.797 81 E HN 0.549 nan 8.360 nan 0.000 0.538 82 D N 1.209 121.667 120.400 0.096 0.000 2.328 82 D HA 0.164 4.795 4.640 -0.015 0.000 0.221 82 D C 0.169 176.584 176.300 0.192 0.000 1.072 82 D CA 0.173 54.293 54.000 0.199 0.000 0.850 82 D CB 0.269 41.203 40.800 0.224 0.000 0.922 82 D HN 0.224 nan 8.370 nan 0.000 0.516 83 A N 0.870 123.744 122.820 0.090 0.000 2.561 83 A HA 0.452 4.763 4.320 -0.015 0.000 0.251 83 A C 0.553 178.183 177.584 0.077 0.000 1.062 83 A CA 0.639 52.716 52.037 0.067 0.000 0.761 83 A CB -0.055 18.949 19.000 0.005 0.000 0.986 83 A HN 0.247 nan 8.150 nan 0.000 0.510 84 A N 2.231 125.117 122.820 0.110 0.000 2.415 84 A HA 0.616 4.927 4.320 -0.015 0.000 0.294 84 A C -0.843 176.741 177.584 0.000 0.000 1.019 84 A CA -0.200 51.834 52.037 -0.006 0.000 0.603 84 A CB 0.072 18.958 19.000 -0.190 0.000 1.382 84 A HN 1.022 nan 8.150 nan 0.000 0.483 85 E N -0.231 119.885 120.200 -0.139 0.000 2.191 85 E HA 0.672 5.013 4.350 -0.015 0.000 0.278 85 E C -1.781 174.560 176.600 -0.432 0.000 0.972 85 E CA -0.166 56.130 56.400 -0.174 0.000 0.804 85 E CB 0.821 30.446 29.700 -0.124 0.000 1.110 85 E HN 0.459 nan 8.360 nan 0.000 0.394 86 Y N 3.131 123.213 120.300 -0.364 0.000 2.468 86 Y HA 0.563 5.104 4.550 -0.016 0.000 0.342 86 Y C -0.753 174.895 175.900 -0.420 0.000 1.021 86 Y CA -0.766 57.227 58.100 -0.179 0.000 1.079 86 Y CB 1.348 39.825 38.460 0.030 0.000 1.226 86 Y HN 0.410 nan 8.280 nan 0.000 0.460 87 F N 1.246 121.500 119.950 0.507 0.000 2.578 87 F HA 0.573 5.091 4.527 -0.015 0.000 0.311 87 F C -0.221 175.837 175.800 0.430 0.000 1.094 87 F CA -1.231 57.032 58.000 0.439 0.000 0.923 87 F CB 1.192 40.411 39.000 0.366 0.000 1.230 87 F HN 0.587 nan 8.300 nan 0.000 0.450 88 c N 1.175 119.928 118.600 0.255 0.000 2.345 88 c HA 0.893 5.454 4.570 -0.015 0.000 0.370 88 c C -0.649 173.404 174.090 -0.062 0.000 1.209 88 c CA -0.475 55.617 56.329 -0.395 0.000 2.133 88 c CB 1.593 43.423 42.510 -1.132 0.000 2.293 88 c HN 0.957 nan 8.230 nan 0.000 0.544 89 Q N 1.055 120.711 119.800 -0.240 0.000 2.320 89 Q HA 0.336 4.667 4.340 -0.015 0.000 0.272 89 Q C -1.748 174.112 176.000 -0.234 0.000 1.023 89 Q CA -0.154 55.513 55.803 -0.226 0.000 0.855 89 Q CB 1.949 30.609 28.738 -0.130 0.000 1.367 89 Q HN 0.931 nan 8.270 nan 0.000 0.406 90 Q N 3.592 123.241 119.800 -0.253 0.000 2.271 90 Q HA 0.193 4.524 4.340 -0.015 0.000 0.258 90 Q C -1.526 174.404 176.000 -0.117 0.000 0.936 90 Q CA -0.245 55.417 55.803 -0.235 0.000 0.909 90 Q CB 0.770 29.373 28.738 -0.225 0.000 1.253 90 Q HN 0.816 nan 8.270 nan 0.000 0.440 91 Y N 2.306 122.485 120.300 -0.201 0.000 2.712 91 Y HA 0.390 4.931 4.550 -0.015 0.000 0.250 91 Y C 0.431 176.226 175.900 -0.176 0.000 1.101 91 Y CA -0.691 57.271 58.100 -0.229 0.000 1.118 91 Y CB -0.273 38.064 38.460 -0.206 0.000 1.203 91 Y HN 0.625 nan 8.280 nan 0.000 0.587 92 N N 1.145 119.693 118.700 -0.253 0.000 2.446 92 N HA 0.098 4.828 4.740 -0.015 0.000 0.179 92 N C -0.480 174.942 175.510 -0.146 0.000 1.054 92 N CA 0.553 53.555 53.050 -0.080 0.000 0.905 92 N CB 0.573 38.912 38.487 -0.246 0.000 0.973 92 N HN 0.502 nan 8.380 nan 0.000 0.448 93 L N 0.956 122.041 121.223 -0.231 0.000 2.565 93 L HA 0.320 4.651 4.340 -0.015 0.000 0.261 93 L C -1.250 175.489 176.870 -0.218 0.000 0.932 93 L CA -0.734 53.980 54.840 -0.210 0.000 0.878 93 L CB 1.419 43.425 42.059 -0.087 0.000 1.333 93 L HN -0.219 nan 8.230 nan 0.000 0.409 94 F N 4.306 124.272 119.950 0.026 0.000 2.459 94 F HA 0.340 4.858 4.527 -0.015 0.000 0.346 94 F C -1.450 174.357 175.800 0.013 0.000 1.128 94 F CA -1.300 56.712 58.000 0.020 0.000 1.268 94 F CB -0.140 38.873 39.000 0.021 0.000 1.161 94 F HN 0.262 nan 8.300 nan 0.000 0.583 95 P HA 0.170 nan 4.420 nan 0.000 0.278 95 P C -0.728 176.659 177.300 0.145 0.000 1.238 95 P CA -0.314 62.930 63.100 0.240 0.000 0.794 95 P CB 1.074 32.859 31.700 0.141 0.000 0.955 96 V N 2.921 122.942 119.914 0.178 0.000 2.617 96 V HA 0.145 4.256 4.120 -0.015 0.000 0.304 96 V C 1.124 177.186 176.094 -0.053 0.000 1.040 96 V CA 0.862 63.166 62.300 0.007 0.000 1.149 96 V CB -0.032 31.803 31.823 0.020 0.000 0.914 96 V HN 0.918 nan 8.190 nan 0.000 0.487 97 T N 2.641 117.094 114.554 -0.169 0.000 2.909 97 T HA 0.734 5.074 4.350 -0.015 0.000 0.299 97 T C -1.008 173.552 174.700 -0.234 0.000 1.073 97 T CA -0.636 61.409 62.100 -0.092 0.000 0.999 97 T CB 1.405 70.275 68.868 0.004 0.000 1.098 97 T HN 0.152 nan 8.240 nan 0.000 0.477 98 F N 0.735 120.692 119.950 0.012 0.000 2.458 98 F HA 0.675 5.193 4.527 -0.015 0.000 0.330 98 F C 1.363 177.210 175.800 0.078 0.000 1.082 98 F CA -0.659 57.359 58.000 0.031 0.000 0.995 98 F CB 1.554 40.529 39.000 -0.042 0.000 1.170 98 F HN 1.001 nan 8.300 nan 0.000 0.478 99 G N 0.383 109.363 108.800 0.298 0.000 2.636 99 G HA2 0.332 4.283 3.960 -0.015 0.000 0.246 99 G HA3 0.332 4.283 3.960 -0.015 0.000 0.246 99 G C 1.020 176.127 174.900 0.344 0.000 1.216 99 G CA -0.196 45.055 45.100 0.251 0.000 0.854 99 G HN 0.950 nan 8.290 nan 0.000 0.572 100 G N -0.668 108.284 108.800 0.254 0.000 2.470 100 G HA2 0.420 4.371 3.960 -0.015 0.000 0.220 100 G HA3 0.420 4.371 3.960 -0.015 0.000 0.220 100 G C 1.047 176.128 174.900 0.303 0.000 1.121 100 G CA 1.032 46.283 45.100 0.251 0.000 0.766 100 G HN 2.052 nan 8.290 nan 0.000 0.553 101 G N -2.629 106.314 108.800 0.239 0.000 2.570 101 G HA2 0.253 4.204 3.960 -0.015 0.000 0.686 101 G HA3 0.253 4.204 3.960 -0.015 0.000 0.686 101 G C -0.720 174.170 174.900 -0.016 0.000 1.257 101 G CA -0.325 44.752 45.100 -0.039 0.000 0.846 101 G HN 0.649 nan 8.290 nan 0.000 0.627 102 T N 0.689 115.182 114.554 -0.101 0.000 2.928 102 T HA 0.572 4.913 4.350 -0.015 0.000 0.296 102 T C -0.239 174.457 174.700 -0.008 0.000 1.000 102 T CA -0.531 61.573 62.100 0.006 0.000 0.989 102 T CB 1.679 70.577 68.868 0.049 0.000 1.005 102 T HN 0.843 nan 8.240 nan 0.000 0.442 103 K N 3.355 123.762 120.400 0.012 0.000 2.234 103 K HA 0.595 4.906 4.320 -0.015 0.000 0.277 103 K C -1.154 175.323 176.600 -0.205 0.000 1.038 103 K CA -0.836 55.448 56.287 -0.005 0.000 0.888 103 K CB 0.568 33.160 32.500 0.153 0.000 1.091 103 K HN 0.421 nan 8.250 nan 0.000 0.467 104 L N 4.541 125.709 121.223 -0.092 0.000 2.301 104 L HA 0.410 4.741 4.340 -0.015 0.000 0.278 104 L C -0.660 176.133 176.870 -0.127 0.000 1.022 104 L CA -0.142 54.597 54.840 -0.168 0.000 0.854 104 L CB 0.656 42.700 42.059 -0.024 0.000 1.226 104 L HN 0.846 nan 8.230 nan 0.000 0.429 105 E N 4.121 124.174 120.200 -0.245 0.000 2.280 105 E HA 0.548 4.888 4.350 -0.015 0.000 0.264 105 E C -1.018 175.582 176.600 0.000 0.000 1.064 105 E CA -0.658 55.739 56.400 -0.005 0.000 0.900 105 E CB 1.570 31.407 29.700 0.228 0.000 1.123 105 E HN 0.559 nan 8.360 nan 0.000 0.418 106 I N 1.734 122.318 120.570 0.023 0.000 2.354 106 I HA 0.193 4.353 4.170 -0.015 0.000 0.292 106 I C -0.080 175.992 176.117 -0.074 0.000 0.989 106 I CA -0.582 60.694 61.300 -0.040 0.000 1.188 106 I CB 1.443 39.389 38.000 -0.090 0.000 1.342 106 I HN 0.527 nan 8.210 nan 0.000 0.457 107 K N 7.725 128.107 120.400 -0.030 0.000 2.297 107 K HA 0.379 4.690 4.320 -0.015 0.000 0.286 107 K C -0.253 176.212 176.600 -0.225 0.000 1.053 107 K CA -0.440 55.829 56.287 -0.030 0.000 0.940 107 K CB 0.673 33.247 32.500 0.122 0.000 1.019 107 K HN 0.654 nan 8.250 nan 0.000 0.475 108 R N 2.059 122.234 120.500 -0.541 0.000 2.950 108 R HA 0.319 4.650 4.340 -0.015 0.000 0.253 108 R C -0.856 175.371 176.300 -0.122 0.000 1.168 108 R CA -0.504 55.387 56.100 -0.348 0.000 1.014 108 R CB 0.829 30.866 30.300 -0.438 0.000 1.228 108 R HN 0.763 nan 8.270 nan 0.000 0.487 109 T N -0.790 113.755 114.554 -0.015 0.000 2.856 109 T HA 0.182 4.522 4.350 -0.015 0.000 0.306 109 T C 0.953 175.789 174.700 0.226 0.000 1.062 109 T CA -0.379 61.781 62.100 0.100 0.000 1.083 109 T CB 0.728 69.637 68.868 0.067 0.000 0.984 109 T HN 0.527 nan 8.240 nan 0.000 0.542 110 V N 0.090 120.158 119.914 0.257 0.000 2.843 110 V HA 0.593 4.704 4.120 -0.015 0.000 0.305 110 V C 0.038 176.296 176.094 0.273 0.000 1.065 110 V CA -0.180 62.312 62.300 0.319 0.000 1.116 110 V CB -0.227 31.719 31.823 0.205 0.000 0.968 110 V HN 1.439 nan 8.190 nan 0.000 0.487 111 A N 5.215 128.245 122.820 0.350 0.000 2.414 111 A HA 0.867 5.178 4.320 -0.015 0.000 0.286 111 A C 0.024 177.776 177.584 0.280 0.000 1.073 111 A CA -0.249 51.945 52.037 0.262 0.000 0.727 111 A CB 1.039 20.169 19.000 0.217 0.000 1.215 111 A HN 2.307 nan 8.150 nan 0.000 0.430 112 A N 3.863 126.803 122.820 0.200 0.000 2.483 112 A HA 0.611 4.922 4.320 -0.015 0.000 0.238 112 A C -2.303 175.296 177.584 0.025 0.000 1.070 112 A CA -0.747 51.368 52.037 0.130 0.000 0.770 112 A CB -0.583 18.476 19.000 0.098 0.000 1.008 112 A HN 0.546 nan 8.150 nan 0.000 0.497 113 P HA 0.213 nan 4.420 nan 0.000 0.272 113 P C -0.456 176.803 177.300 -0.068 0.000 1.230 113 P CA -0.092 62.951 63.100 -0.096 0.000 0.788 113 P CB 0.655 32.131 31.700 -0.373 0.000 0.949 114 S N 0.468 116.151 115.700 -0.028 0.000 2.474 114 S HA 0.378 4.839 4.470 -0.015 0.000 0.321 114 S C -0.512 173.822 174.600 -0.443 0.000 1.080 114 S CA -0.559 57.513 58.200 -0.213 0.000 1.106 114 S CB 0.381 63.577 63.200 -0.006 0.000 0.984 114 S HN 0.089 nan 8.310 nan 0.000 0.464 115 V N 5.522 125.058 119.914 -0.631 0.000 2.370 115 V HA 0.561 4.672 4.120 -0.015 0.000 0.279 115 V C -0.840 174.807 176.094 -0.746 0.000 1.029 115 V CA -0.417 61.580 62.300 -0.504 0.000 0.870 115 V CB 0.125 31.763 31.823 -0.309 0.000 0.984 115 V HN 0.735 nan 8.190 nan 0.000 0.451 116 F N 4.667 124.578 119.950 -0.066 0.000 2.563 116 F HA 0.720 5.242 4.527 -0.009 0.000 0.316 116 F C -0.216 175.413 175.800 -0.285 0.000 1.076 116 F CA -0.826 57.049 58.000 -0.207 0.000 0.921 116 F CB 2.045 40.902 39.000 -0.239 0.000 1.209 116 F HN 0.329 nan 8.300 nan 0.000 0.462 117 I N 2.075 122.489 120.570 -0.260 0.000 2.608 117 I HA 0.630 4.791 4.170 -0.015 0.000 0.295 117 I C -1.844 174.040 176.117 -0.389 0.000 1.049 117 I CA -0.697 60.544 61.300 -0.097 0.000 1.063 117 I CB 1.553 39.663 38.000 0.184 0.000 1.248 117 I HN 0.468 nan 8.210 nan 0.000 0.424 118 F N 6.861 126.932 119.950 0.202 0.000 2.539 118 F HA 0.594 5.114 4.527 -0.012 0.000 0.318 118 F C -2.367 173.390 175.800 -0.072 0.000 1.135 118 F CA -2.274 55.737 58.000 0.019 0.000 0.915 118 F CB 1.148 40.164 39.000 0.027 0.000 1.176 118 F HN 0.234 nan 8.300 nan 0.000 0.440 119 P HA 0.269 nan 4.420 nan 0.000 0.275 119 P C -2.590 174.614 177.300 -0.160 0.000 1.266 119 P CA -1.262 61.618 63.100 -0.366 0.000 0.793 119 P CB -0.001 31.270 31.700 -0.715 0.000 1.074 120 P HA 0.110 nan 4.420 nan 0.000 0.274 120 P C -0.281 176.915 177.300 -0.174 0.000 1.237 120 P CA -0.228 62.733 63.100 -0.232 0.000 0.793 120 P CB 0.169 31.628 31.700 -0.402 0.000 0.977 121 S N 0.023 115.647 115.700 -0.126 0.000 2.585 121 S HA 0.087 4.547 4.470 -0.015 0.000 0.273 121 S C 0.384 174.930 174.600 -0.090 0.000 1.339 121 S CA -0.221 57.925 58.200 -0.091 0.000 1.028 121 S CB 0.141 63.297 63.200 -0.073 0.000 0.906 121 S HN 0.299 nan 8.310 nan 0.000 0.528 122 D N 1.192 121.556 120.400 -0.059 0.000 2.309 122 D HA -0.026 4.605 4.640 -0.015 0.000 0.212 122 D C 1.407 177.682 176.300 -0.041 0.000 0.968 122 D CA 1.177 55.153 54.000 -0.041 0.000 0.882 122 D CB -0.127 40.661 40.800 -0.019 0.000 0.918 122 D HN 0.775 nan 8.370 nan 0.000 0.503 123 E N 0.147 120.320 120.200 -0.046 0.000 2.122 123 E HA -0.136 4.205 4.350 -0.015 0.000 0.190 123 E C 1.948 178.520 176.600 -0.047 0.000 0.977 123 E CA 0.557 56.932 56.400 -0.041 0.000 0.820 123 E CB -0.122 29.555 29.700 -0.038 0.000 0.770 123 E HN 0.372 nan 8.360 nan 0.000 0.462 124 Q N 1.002 120.763 119.800 -0.065 0.000 2.137 124 Q HA -0.059 4.272 4.340 -0.015 0.000 0.198 124 Q C 2.108 178.064 176.000 -0.073 0.000 0.960 124 Q CA 0.696 56.457 55.803 -0.070 0.000 0.847 124 Q CB -0.098 28.587 28.738 -0.089 0.000 0.915 124 Q HN 0.275 nan 8.270 nan 0.000 0.448 125 L N 0.531 121.702 121.223 -0.087 0.000 2.137 125 L HA -0.231 4.100 4.340 -0.015 0.000 0.213 125 L C 1.885 178.734 176.870 -0.036 0.000 1.085 125 L CA 1.701 56.493 54.840 -0.079 0.000 0.760 125 L CB -0.126 41.890 42.059 -0.071 0.000 0.893 125 L HN 0.287 nan 8.230 nan 0.000 0.434 126 K N -0.888 119.495 120.400 -0.028 0.000 2.365 126 K HA -0.041 4.270 4.320 -0.015 0.000 0.197 126 K C 2.039 178.630 176.600 -0.015 0.000 1.042 126 K CA 0.988 57.267 56.287 -0.014 0.000 0.987 126 K CB 0.058 32.551 32.500 -0.011 0.000 0.779 126 K HN 0.309 nan 8.250 nan 0.000 0.484 127 S N -0.751 114.935 115.700 -0.023 0.000 2.481 127 S HA 0.055 4.516 4.470 -0.015 0.000 0.231 127 S C 1.582 176.171 174.600 -0.017 0.000 0.996 127 S CA 0.728 58.915 58.200 -0.021 0.000 0.942 127 S CB 0.131 63.315 63.200 -0.027 0.000 0.768 127 S HN 0.389 nan 8.310 nan 0.000 0.520 128 G N 0.159 108.948 108.800 -0.018 0.000 2.296 128 G HA2 -0.099 3.852 3.960 -0.015 0.000 0.188 128 G HA3 -0.099 3.852 3.960 -0.015 0.000 0.188 128 G C 0.128 175.019 174.900 -0.015 0.000 1.000 128 G CA -0.061 45.032 45.100 -0.010 0.000 0.672 128 G HN 0.926 nan 8.290 nan 0.000 0.483 129 T N -0.841 113.692 114.554 -0.035 0.000 2.942 129 T HA 0.853 5.194 4.350 -0.015 0.000 0.289 129 T C -0.276 174.366 174.700 -0.097 0.000 1.044 129 T CA -0.034 62.037 62.100 -0.049 0.000 1.023 129 T CB 2.492 71.332 68.868 -0.047 0.000 1.123 129 T HN 1.633 nan 8.240 nan 0.000 0.512 130 A N 1.222 123.970 122.820 -0.119 0.000 2.375 130 A HA 0.680 4.990 4.320 -0.015 0.000 0.291 130 A C -0.313 177.154 177.584 -0.196 0.000 1.160 130 A CA -0.776 51.119 52.037 -0.236 0.000 0.747 130 A CB 1.045 19.857 19.000 -0.313 0.000 1.170 130 A HN 0.667 nan 8.150 nan 0.000 0.458 131 S N 1.314 116.898 115.700 -0.193 0.000 2.438 131 S HA 0.527 4.988 4.470 -0.015 0.000 0.316 131 S C -0.300 174.227 174.600 -0.122 0.000 1.084 131 S CA -0.459 57.660 58.200 -0.136 0.000 1.107 131 S CB 1.225 64.372 63.200 -0.088 0.000 0.981 131 S HN 0.610 nan 8.310 nan 0.000 0.466 132 V N 4.369 124.212 119.914 -0.119 0.000 2.357 132 V HA 0.427 4.538 4.120 -0.015 0.000 0.284 132 V C -0.084 176.111 176.094 0.169 0.000 1.018 132 V CA -0.689 61.622 62.300 0.019 0.000 0.841 132 V CB 1.258 33.073 31.823 -0.013 0.000 0.991 132 V HN 0.632 nan 8.190 nan 0.000 0.437 133 V N 3.997 124.136 119.914 0.374 0.000 2.532 133 V HA 0.484 4.595 4.120 -0.015 0.000 0.295 133 V C -0.021 176.504 176.094 0.718 0.000 1.041 133 V CA -0.452 62.153 62.300 0.508 0.000 0.926 133 V CB 1.808 33.822 31.823 0.319 0.000 0.992 133 V HN 1.032 nan 8.190 nan 0.000 0.457 134 c N 6.910 125.887 118.600 0.629 0.000 2.396 134 c HA 0.778 5.339 4.570 -0.015 0.000 0.321 134 c C -0.844 173.420 174.090 0.291 0.000 1.233 134 c CA -0.697 55.834 56.329 0.337 0.000 1.440 134 c CB 0.397 42.816 42.510 -0.150 0.000 2.110 134 c HN 0.872 nan 8.230 nan 0.000 0.473 135 L N 6.997 128.425 121.223 0.342 0.000 2.305 135 L HA 0.753 5.084 4.340 -0.015 0.000 0.284 135 L C -1.239 175.789 176.870 0.264 0.000 1.013 135 L CA -0.151 54.907 54.840 0.363 0.000 0.819 135 L CB 1.220 43.614 42.059 0.560 0.000 1.227 135 L HN 0.617 nan 8.230 nan 0.000 0.417 136 L N 5.266 126.605 121.223 0.193 0.000 2.262 136 L HA 0.521 4.852 4.340 -0.015 0.000 0.288 136 L C -0.216 176.868 176.870 0.356 0.000 1.035 136 L CA -0.128 54.783 54.840 0.117 0.000 0.820 136 L CB 0.658 42.649 42.059 -0.115 0.000 1.204 136 L HN 0.605 nan 8.230 nan 0.000 0.424 137 N N 2.752 121.667 118.700 0.359 0.000 2.342 137 N HA 0.409 5.140 4.740 -0.015 0.000 0.293 137 N C -0.625 175.092 175.510 0.345 0.000 1.026 137 N CA -0.409 52.872 53.050 0.385 0.000 0.857 137 N CB 0.976 39.718 38.487 0.424 0.000 1.256 137 N HN 0.541 nan 8.380 nan 0.000 0.484 138 N N 1.743 120.573 118.700 0.217 0.000 2.699 138 N HA -0.210 4.521 4.740 -0.015 0.000 0.257 138 N C -1.359 174.250 175.510 0.164 0.000 1.077 138 N CA 0.511 53.623 53.050 0.103 0.000 0.702 138 N CB -1.223 37.335 38.487 0.118 0.000 0.886 138 N HN 0.396 nan 8.380 nan 0.000 0.549 139 F N -0.790 119.217 119.950 0.095 0.000 2.654 139 F HA 0.855 5.375 4.527 -0.011 0.000 0.334 139 F C -0.585 175.393 175.800 0.297 0.000 1.078 139 F CA -1.259 56.778 58.000 0.062 0.000 0.986 139 F CB 1.176 40.023 39.000 -0.255 0.000 1.362 139 F HN 0.034 nan 8.300 nan 0.000 0.498 140 Y N 1.223 121.762 120.300 0.399 0.000 2.465 140 Y HA 0.488 5.029 4.550 -0.016 0.000 0.323 140 Y C -3.107 173.066 175.900 0.454 0.000 1.191 140 Y CA -1.989 56.352 58.100 0.401 0.000 1.082 140 Y CB 2.253 40.862 38.460 0.249 0.000 1.334 140 Y HN 0.542 nan 8.280 nan 0.000 0.449 141 P HA 0.210 nan 4.420 nan 0.000 0.277 141 P C -0.117 177.178 177.300 -0.007 0.000 1.271 141 P CA -0.242 62.398 63.100 -0.765 0.000 0.795 141 P CB 0.897 32.140 31.700 -0.762 0.000 1.101 142 R N -0.479 119.861 120.500 -0.266 0.000 2.293 142 R HA -0.086 4.245 4.340 -0.015 0.000 0.219 142 R C -0.078 176.271 176.300 0.081 0.000 1.091 142 R CA 1.028 56.973 56.100 -0.258 0.000 1.004 142 R CB -0.777 28.923 30.300 -1.000 0.000 0.865 142 R HN 0.326 nan 8.270 nan 0.000 0.469 143 E N 0.952 121.168 120.200 0.027 0.000 2.324 143 E HA 0.368 4.709 4.350 -0.015 0.000 0.271 143 E C -0.893 175.751 176.600 0.073 0.000 1.028 143 E CA 0.614 57.020 56.400 0.011 0.000 0.890 143 E CB 1.472 31.134 29.700 -0.062 0.000 1.004 143 E HN 0.448 nan 8.360 nan 0.000 0.431 144 A N 2.227 125.050 122.820 0.005 0.000 2.491 144 A HA 0.680 4.991 4.320 -0.015 0.000 0.293 144 A C -1.126 176.412 177.584 -0.078 0.000 1.047 144 A CA -0.518 51.475 52.037 -0.073 0.000 0.735 144 A CB 1.293 20.111 19.000 -0.302 0.000 1.281 144 A HN 0.577 nan 8.150 nan 0.000 0.398 145 A N 1.585 124.355 122.820 -0.083 0.000 2.292 145 A HA 0.720 5.031 4.320 -0.015 0.000 0.319 145 A C -0.663 176.857 177.584 -0.106 0.000 1.206 145 A CA -0.458 51.535 52.037 -0.073 0.000 0.835 145 A CB 0.833 19.798 19.000 -0.059 0.000 1.164 145 A HN 1.423 nan 8.150 nan 0.000 0.505 146 V N 2.125 121.978 119.914 -0.100 0.000 2.443 146 V HA 0.655 4.766 4.120 -0.015 0.000 0.293 146 V C 0.287 176.292 176.094 -0.147 0.000 1.021 146 V CA -0.282 61.919 62.300 -0.166 0.000 0.848 146 V CB 1.259 32.970 31.823 -0.187 0.000 0.998 146 V HN 1.182 nan 8.190 nan 0.000 0.424 147 A N 4.478 127.192 122.820 -0.176 0.000 2.330 147 A HA 0.830 5.141 4.320 -0.015 0.000 0.327 147 A C -1.342 176.148 177.584 -0.156 0.000 1.155 147 A CA -0.524 51.458 52.037 -0.091 0.000 0.803 147 A CB 0.797 19.770 19.000 -0.044 0.000 1.208 147 A HN 0.799 nan 8.150 nan 0.000 0.477 148 W N 1.982 123.282 121.300 -0.000 0.000 2.417 148 W HA 0.541 5.195 4.660 -0.010 0.000 0.317 148 W C 0.256 176.757 176.519 -0.030 0.000 1.121 148 W CA -0.167 57.181 57.345 0.004 0.000 1.208 148 W CB 1.612 31.093 29.460 0.035 0.000 1.253 148 W HN 0.632 nan 8.180 nan 0.000 0.533 149 K N 1.610 122.126 120.400 0.194 0.000 2.318 149 K HA 0.852 5.163 4.320 -0.015 0.000 0.249 149 K C -1.431 175.151 176.600 -0.030 0.000 0.942 149 K CA -1.185 55.129 56.287 0.046 0.000 0.808 149 K CB 2.308 34.794 32.500 -0.024 0.000 1.189 149 K HN 0.181 nan 8.250 nan 0.000 0.428 150 V N 1.983 121.796 119.914 -0.168 0.000 2.524 150 V HA 0.130 4.240 4.120 -0.015 0.000 0.297 150 V C -0.641 175.202 176.094 -0.419 0.000 1.035 150 V CA -0.732 61.324 62.300 -0.407 0.000 0.867 150 V CB 1.179 32.725 31.823 -0.463 0.000 1.004 150 V HN 0.953 nan 8.190 nan 0.000 0.426 151 D N 4.411 124.571 120.400 -0.401 0.000 2.751 151 D HA -0.197 4.433 4.640 -0.015 0.000 0.233 151 D C 0.968 177.165 176.300 -0.172 0.000 1.149 151 D CA 1.355 55.206 54.000 -0.248 0.000 0.682 151 D CB -0.630 40.051 40.800 -0.197 0.000 1.068 151 D HN 0.896 nan 8.370 nan 0.000 0.429 152 N N -3.432 115.173 118.700 -0.158 0.000 2.965 152 N HA -0.214 4.517 4.740 -0.015 0.000 0.232 152 N C 0.187 175.642 175.510 -0.093 0.000 0.913 152 N CA 1.360 54.347 53.050 -0.105 0.000 0.981 152 N CB -1.396 37.043 38.487 -0.080 0.000 1.077 152 N HN 0.558 nan 8.380 nan 0.000 0.589 153 A N 0.991 123.738 122.820 -0.122 0.000 2.269 153 A HA 0.593 4.904 4.320 -0.015 0.000 0.302 153 A C 0.500 178.043 177.584 -0.069 0.000 1.266 153 A CA -0.377 51.602 52.037 -0.097 0.000 0.894 153 A CB 0.340 19.265 19.000 -0.124 0.000 1.147 153 A HN 0.242 nan 8.150 nan 0.000 0.537 154 L N 3.026 124.229 121.223 -0.034 0.000 2.455 154 L HA 0.089 4.420 4.340 -0.015 0.000 0.272 154 L C 0.478 177.358 176.870 0.017 0.000 1.174 154 L CA 0.391 55.232 54.840 0.002 0.000 0.869 154 L CB 0.603 42.663 42.059 0.002 0.000 1.130 154 L HN 0.689 nan 8.230 nan 0.000 0.474 155 Q N 2.849 122.686 119.800 0.062 0.000 2.215 155 Q HA 0.647 4.978 4.340 -0.015 0.000 0.256 155 Q C -0.589 175.458 176.000 0.078 0.000 0.972 155 Q CA -0.583 55.256 55.803 0.060 0.000 0.889 155 Q CB 2.063 30.839 28.738 0.064 0.000 1.281 155 Q HN 0.646 nan 8.270 nan 0.000 0.456 156 S N -2.055 113.677 115.700 0.053 0.000 2.547 156 S HA 0.603 5.064 4.470 -0.015 0.000 0.270 156 S C 0.340 174.962 174.600 0.037 0.000 1.150 156 S CA 0.156 58.389 58.200 0.054 0.000 0.850 156 S CB 1.557 64.781 63.200 0.040 0.000 1.118 156 S HN 1.043 nan 8.310 nan 0.000 0.461 157 G N 2.273 111.097 108.800 0.039 0.000 2.184 157 G HA2 -0.277 3.674 3.960 -0.015 0.000 0.264 157 G HA3 -0.277 3.674 3.960 -0.015 0.000 0.264 157 G C 0.107 175.017 174.900 0.016 0.000 0.975 157 G CA 0.607 45.723 45.100 0.027 0.000 0.642 157 G HN 1.685 nan 8.290 nan 0.000 0.536 158 N N -0.251 118.455 118.700 0.009 0.000 2.365 158 N HA 0.423 5.154 4.740 -0.015 0.000 0.257 158 N C 0.079 175.555 175.510 -0.056 0.000 1.287 158 N CA 0.607 53.643 53.050 -0.023 0.000 0.882 158 N CB 0.301 38.767 38.487 -0.035 0.000 1.250 158 N HN 1.058 nan 8.380 nan 0.000 0.507 159 S N -0.633 115.064 115.700 -0.005 0.000 2.607 159 S HA 0.698 5.159 4.470 -0.015 0.000 0.273 159 S C -1.594 173.055 174.600 0.080 0.000 1.148 159 S CA -0.770 57.440 58.200 0.016 0.000 0.833 159 S CB 2.042 65.287 63.200 0.075 0.000 1.130 159 S HN 0.194 nan 8.310 nan 0.000 0.470 160 Q N 0.296 120.161 119.800 0.109 0.000 2.345 160 Q HA 0.719 5.050 4.340 -0.015 0.000 0.275 160 Q C -1.648 174.434 176.000 0.138 0.000 1.063 160 Q CA -0.807 55.059 55.803 0.104 0.000 0.819 160 Q CB 1.990 30.769 28.738 0.069 0.000 1.356 160 Q HN 0.663 nan 8.270 nan 0.000 0.418 161 E N 0.529 120.801 120.200 0.119 0.000 2.222 161 E HA 0.736 5.077 4.350 -0.015 0.000 0.267 161 E C -1.318 175.346 176.600 0.107 0.000 0.963 161 E CA -0.414 56.061 56.400 0.124 0.000 0.837 161 E CB 2.100 31.864 29.700 0.106 0.000 1.183 161 E HN 0.417 nan 8.360 nan 0.000 0.403 162 S N 0.828 116.600 115.700 0.119 0.000 2.543 162 S HA 0.558 5.019 4.470 -0.015 0.000 0.273 162 S C -1.858 172.823 174.600 0.135 0.000 1.152 162 S CA -0.689 57.577 58.200 0.110 0.000 0.910 162 S CB 0.835 64.093 63.200 0.096 0.000 1.105 162 S HN 0.202 nan 8.310 nan 0.000 0.465 163 V N 3.814 123.807 119.914 0.132 0.000 2.588 163 V HA 0.590 4.701 4.120 -0.015 0.000 0.304 163 V C 0.690 176.880 176.094 0.160 0.000 1.042 163 V CA -0.773 61.627 62.300 0.166 0.000 0.877 163 V CB 1.606 33.525 31.823 0.160 0.000 0.996 163 V HN 0.998 nan 8.190 nan 0.000 0.425 164 T N 1.182 115.834 114.554 0.164 0.000 2.813 164 T HA 0.353 4.693 4.350 -0.015 0.000 0.297 164 T C 0.116 174.922 174.700 0.177 0.000 1.036 164 T CA -0.637 61.540 62.100 0.128 0.000 1.044 164 T CB 0.776 69.688 68.868 0.075 0.000 0.993 164 T HN 0.648 nan 8.240 nan 0.000 0.535 165 E N 0.749 121.015 120.200 0.110 0.000 2.409 165 E HA 0.016 4.357 4.350 -0.015 0.000 0.257 165 E C 0.232 176.798 176.600 -0.056 0.000 1.150 165 E CA -0.261 56.202 56.400 0.104 0.000 0.942 165 E CB 0.402 30.137 29.700 0.060 0.000 0.979 165 E HN 0.742 nan 8.360 nan 0.000 0.447 166 Q N 1.759 121.446 119.800 -0.189 0.000 2.247 166 Q HA -0.097 4.233 4.340 -0.015 0.000 0.288 166 Q C -0.171 175.656 176.000 -0.288 0.000 1.079 166 Q CA 0.112 55.578 55.803 -0.562 0.000 0.932 166 Q CB 0.465 28.941 28.738 -0.438 0.000 1.133 166 Q HN 0.301 nan 8.270 nan 0.000 0.377 167 D N 2.054 122.276 120.400 -0.296 0.000 2.458 167 D HA -0.074 4.557 4.640 -0.015 0.000 0.243 167 D C 0.625 176.846 176.300 -0.131 0.000 1.146 167 D CA 0.444 54.346 54.000 -0.164 0.000 0.877 167 D CB 0.997 41.712 40.800 -0.143 0.000 1.176 167 D HN 0.730 nan 8.370 nan 0.000 0.461 168 S N 2.678 118.330 115.700 -0.081 0.000 2.522 168 S HA 0.022 4.482 4.470 -0.015 0.000 0.227 168 S C 1.410 175.979 174.600 -0.051 0.000 0.986 168 S CA 0.647 58.813 58.200 -0.057 0.000 0.929 168 S CB 0.314 63.497 63.200 -0.029 0.000 0.769 168 S HN 0.482 nan 8.310 nan 0.000 0.529 169 A N 2.597 125.384 122.820 -0.055 0.000 1.909 169 A HA 0.171 4.481 4.320 -0.015 0.000 0.210 169 A C 1.716 179.266 177.584 -0.055 0.000 1.273 169 A CA 0.888 52.898 52.037 -0.044 0.000 0.654 169 A CB -0.474 18.507 19.000 -0.032 0.000 0.945 169 A HN 0.660 nan 8.150 nan 0.000 0.471 170 D N -1.809 118.551 120.400 -0.066 0.000 2.349 170 D HA 0.183 4.814 4.640 -0.015 0.000 0.214 170 D C 0.461 176.694 176.300 -0.111 0.000 1.063 170 D CA 0.830 54.788 54.000 -0.070 0.000 0.847 170 D CB 0.039 40.812 40.800 -0.045 0.000 0.933 170 D HN 0.104 nan 8.370 nan 0.000 0.513 171 S N -0.931 114.680 115.700 -0.148 0.000 3.476 171 S HA -0.204 4.257 4.470 -0.015 0.000 0.309 171 S C 0.615 175.059 174.600 -0.259 0.000 1.222 171 S CA 1.076 59.144 58.200 -0.219 0.000 0.922 171 S CB -2.494 60.567 63.200 -0.232 0.000 1.023 171 S HN 0.858 nan 8.310 nan 0.000 0.591 172 T N -1.348 113.076 114.554 -0.216 0.000 2.862 172 T HA 0.726 5.067 4.350 -0.015 0.000 0.276 172 T C -0.200 174.247 174.700 -0.421 0.000 0.974 172 T CA -0.487 61.504 62.100 -0.182 0.000 0.966 172 T CB 0.936 69.753 68.868 -0.085 0.000 1.072 172 T HN 0.182 nan 8.240 nan 0.000 0.538 173 Y N -0.847 119.201 120.300 -0.420 0.000 2.587 173 Y HA 0.658 5.199 4.550 -0.016 0.000 0.337 173 Y C 0.515 175.976 175.900 -0.732 0.000 1.065 173 Y CA -0.825 56.938 58.100 -0.561 0.000 1.126 173 Y CB 2.644 40.681 38.460 -0.704 0.000 1.279 173 Y HN 0.758 nan 8.280 nan 0.000 0.489 174 S N 1.540 117.160 115.700 -0.134 0.000 2.549 174 S HA 0.694 5.155 4.470 -0.015 0.000 0.280 174 S C -1.810 172.982 174.600 0.322 0.000 1.109 174 S CA -0.752 57.530 58.200 0.137 0.000 0.905 174 S CB 1.704 64.985 63.200 0.134 0.000 1.081 174 S HN 0.559 nan 8.310 nan 0.000 0.477 175 L N 2.438 123.944 121.223 0.470 0.000 2.422 175 L HA 0.809 5.140 4.340 -0.015 0.000 0.264 175 L C -0.872 176.144 176.870 0.243 0.000 0.984 175 L CA -0.300 54.741 54.840 0.336 0.000 0.819 175 L CB 1.996 44.264 42.059 0.348 0.000 1.330 175 L HN 0.756 nan 8.230 nan 0.000 0.410 176 S N 2.283 118.103 115.700 0.201 0.000 2.502 176 S HA 0.632 5.093 4.470 -0.015 0.000 0.304 176 S C -0.825 173.899 174.600 0.208 0.000 1.097 176 S CA -0.529 57.793 58.200 0.203 0.000 1.045 176 S CB 1.825 65.129 63.200 0.173 0.000 1.019 176 S HN 0.609 nan 8.310 nan 0.000 0.481 177 S N 2.275 118.135 115.700 0.267 0.000 2.478 177 S HA 0.647 5.108 4.470 -0.015 0.000 0.312 177 S C -0.801 174.122 174.600 0.540 0.000 1.094 177 S CA -0.429 57.996 58.200 0.374 0.000 1.081 177 S CB 0.953 64.369 63.200 0.360 0.000 1.007 177 S HN 0.819 nan 8.310 nan 0.000 0.475 178 T N 5.280 120.047 114.554 0.356 0.000 2.772 178 T HA 0.377 4.718 4.350 -0.015 0.000 0.288 178 T C -0.674 173.995 174.700 -0.051 0.000 0.994 178 T CA -0.365 61.848 62.100 0.188 0.000 0.951 178 T CB 0.758 69.686 68.868 0.100 0.000 0.933 178 T HN 0.496 nan 8.240 nan 0.000 0.447 179 L N 4.493 125.467 121.223 -0.414 0.000 2.265 179 L HA 0.500 4.831 4.340 -0.015 0.000 0.288 179 L C -0.094 176.575 176.870 -0.334 0.000 1.058 179 L CA 0.348 54.771 54.840 -0.694 0.000 0.809 179 L CB 0.751 41.929 42.059 -1.469 0.000 1.179 179 L HN 0.533 nan 8.230 nan 0.000 0.429 180 T N 6.822 121.252 114.554 -0.206 0.000 2.772 180 T HA 0.696 5.036 4.350 -0.015 0.000 0.288 180 T C -0.443 174.215 174.700 -0.072 0.000 0.994 180 T CA -0.284 61.747 62.100 -0.116 0.000 0.951 180 T CB 0.664 69.490 68.868 -0.071 0.000 0.933 180 T HN 0.431 nan 8.240 nan 0.000 0.447 181 L N 1.317 122.516 121.223 -0.040 0.000 2.277 181 L HA 0.790 5.120 4.340 -0.015 0.000 0.254 181 L C 0.539 177.426 176.870 0.027 0.000 1.044 181 L CA -1.295 53.559 54.840 0.024 0.000 0.842 181 L CB 1.050 43.173 42.059 0.107 0.000 1.422 181 L HN 0.570 nan 8.230 nan 0.000 0.422 182 S N -0.880 114.853 115.700 0.056 0.000 2.617 182 S HA 0.240 4.701 4.470 -0.015 0.000 0.269 182 S C 0.845 175.494 174.600 0.082 0.000 1.292 182 S CA -0.323 57.906 58.200 0.049 0.000 1.010 182 S CB 1.101 64.330 63.200 0.047 0.000 0.944 182 S HN 0.782 nan 8.310 nan 0.000 0.536 183 K N 1.421 121.856 120.400 0.058 0.000 2.063 183 K HA -0.183 4.128 4.320 -0.015 0.000 0.208 183 K C 2.115 178.795 176.600 0.133 0.000 1.048 183 K CA 1.576 57.917 56.287 0.089 0.000 0.928 183 K CB -1.008 31.521 32.500 0.048 0.000 0.713 183 K HN 0.787 nan 8.250 nan 0.000 0.442 184 A N 1.708 124.579 122.820 0.085 0.000 1.865 184 A HA -0.230 4.081 4.320 -0.015 0.000 0.217 184 A C 1.834 179.464 177.584 0.076 0.000 1.191 184 A CA 2.193 54.269 52.037 0.065 0.000 0.623 184 A CB -0.872 18.151 19.000 0.038 0.000 0.826 184 A HN 0.469 nan 8.150 nan 0.000 0.444 185 D N -1.911 118.553 120.400 0.107 0.000 2.092 185 D HA -0.175 4.456 4.640 -0.015 0.000 0.193 185 D C 1.733 178.177 176.300 0.241 0.000 0.994 185 D CA 1.679 55.769 54.000 0.150 0.000 0.828 185 D CB -0.480 40.429 40.800 0.180 0.000 0.963 185 D HN 0.554 nan 8.370 nan 0.000 0.450 186 Y N 1.965 122.355 120.300 0.149 0.000 2.114 186 Y HA -0.242 4.298 4.550 -0.016 0.000 0.282 186 Y C 2.006 178.019 175.900 0.190 0.000 1.165 186 Y CA 1.811 60.022 58.100 0.185 0.000 1.148 186 Y CB -0.083 38.392 38.460 0.025 0.000 0.972 186 Y HN -0.033 nan 8.280 nan 0.000 0.504 187 E N 0.252 120.524 120.200 0.120 0.000 2.209 187 E HA -0.224 4.117 4.350 -0.015 0.000 0.196 187 E C 1.921 178.470 176.600 -0.084 0.000 0.993 187 E CA 1.197 57.600 56.400 0.005 0.000 0.819 187 E CB -0.277 29.460 29.700 0.062 0.000 0.745 187 E HN 0.513 nan 8.360 nan 0.000 0.477 188 K N 0.113 120.428 120.400 -0.142 0.000 2.486 188 K HA -0.030 4.281 4.320 -0.015 0.000 0.194 188 K C 0.205 176.491 176.600 -0.524 0.000 1.033 188 K CA 0.427 56.511 56.287 -0.339 0.000 1.004 188 K CB 0.264 32.494 32.500 -0.449 0.000 0.798 188 K HN 0.125 nan 8.250 nan 0.000 0.495 189 H N -0.917 118.132 119.070 -0.036 0.000 2.747 189 H HA 0.143 4.691 4.556 -0.014 0.000 0.371 189 H C 0.223 175.495 175.328 -0.094 0.000 1.161 189 H CA -0.493 55.485 56.048 -0.117 0.000 1.167 189 H CB 2.228 31.843 29.762 -0.244 0.000 1.732 189 H HN -0.163 nan 8.280 nan 0.000 0.544 190 K N 1.109 121.489 120.400 -0.033 0.000 2.214 190 K HA 0.164 4.475 4.320 -0.015 0.000 0.210 190 K C -0.027 176.534 176.600 -0.067 0.000 1.036 190 K CA 0.302 56.587 56.287 -0.003 0.000 0.958 190 K CB 0.469 32.962 32.500 -0.011 0.000 0.973 190 K HN 0.203 nan 8.250 nan 0.000 0.466 191 V N 2.725 122.493 119.914 -0.243 0.000 2.488 191 V HA 0.122 4.233 4.120 -0.015 0.000 0.277 191 V C -0.997 174.744 176.094 -0.588 0.000 1.046 191 V CA -0.111 62.021 62.300 -0.280 0.000 0.986 191 V CB 0.317 32.017 31.823 -0.206 0.000 0.989 191 V HN 0.173 nan 8.190 nan 0.000 0.475 192 Y N 2.941 122.966 120.300 -0.458 0.000 2.338 192 Y HA 0.731 5.272 4.550 -0.015 0.000 0.333 192 Y C 0.233 175.921 175.900 -0.354 0.000 0.968 192 Y CA -0.436 57.391 58.100 -0.456 0.000 1.123 192 Y CB 2.050 40.056 38.460 -0.756 0.000 1.165 192 Y HN 0.737 nan 8.280 nan 0.000 0.452 193 A N 1.871 124.715 122.820 0.040 0.000 2.475 193 A HA 0.780 5.091 4.320 -0.015 0.000 0.301 193 A C -1.227 176.364 177.584 0.012 0.000 1.059 193 A CA -0.778 51.266 52.037 0.013 0.000 0.710 193 A CB 0.885 19.852 19.000 -0.054 0.000 1.288 193 A HN 1.005 nan 8.150 nan 0.000 0.408 194 c N 1.706 120.191 118.600 -0.191 0.000 2.346 194 c HA 0.805 5.366 4.570 -0.015 0.000 0.326 194 c C -0.465 173.428 174.090 -0.329 0.000 1.224 194 c CA -0.472 55.553 56.329 -0.507 0.000 1.408 194 c CB 0.206 42.101 42.510 -1.026 0.000 2.089 194 c HN 1.049 nan 8.230 nan 0.000 0.456 195 E N 3.796 123.829 120.200 -0.279 0.000 2.156 195 E HA 0.665 5.006 4.350 -0.015 0.000 0.279 195 E C -1.363 175.114 176.600 -0.205 0.000 0.965 195 E CA -0.534 55.750 56.400 -0.194 0.000 0.789 195 E CB 1.671 31.292 29.700 -0.132 0.000 1.098 195 E HN 0.680 nan 8.360 nan 0.000 0.397 196 V N 3.797 123.603 119.914 -0.181 0.000 2.459 196 V HA 0.406 4.517 4.120 -0.015 0.000 0.295 196 V C -0.090 175.929 176.094 -0.127 0.000 1.029 196 V CA -0.487 61.707 62.300 -0.178 0.000 0.874 196 V CB 1.815 33.513 31.823 -0.208 0.000 0.985 196 V HN 0.866 nan 8.190 nan 0.000 0.438 197 T N 3.065 117.554 114.554 -0.108 0.000 2.809 197 T HA 0.699 5.040 4.350 -0.015 0.000 0.284 197 T C -1.118 173.567 174.700 -0.026 0.000 0.992 197 T CA -0.445 61.615 62.100 -0.067 0.000 0.957 197 T CB 0.887 69.714 68.868 -0.068 0.000 0.942 197 T HN 0.933 nan 8.240 nan 0.000 0.439 198 H N 2.183 121.174 119.070 -0.131 0.000 3.038 198 H HA 0.317 4.862 4.556 -0.018 0.000 0.362 198 H C 1.099 176.382 175.328 -0.074 0.000 1.167 198 H CA -0.457 55.513 56.048 -0.129 0.000 1.197 198 H CB 2.056 31.705 29.762 -0.189 0.000 1.840 198 H HN 0.689 nan 8.280 nan 0.000 0.540 199 Q N 2.304 121.730 119.800 -0.623 0.000 2.297 199 Q HA -0.050 4.281 4.340 -0.015 0.000 0.208 199 Q C 1.244 177.135 176.000 -0.181 0.000 0.981 199 Q CA 1.560 57.154 55.803 -0.349 0.000 0.876 199 Q CB -0.061 28.485 28.738 -0.321 0.000 0.921 199 Q HN 0.728 nan 8.270 nan 0.000 0.446 200 G N 1.115 109.863 108.800 -0.086 0.000 2.679 200 G HA2 0.114 4.065 3.960 -0.015 0.000 0.212 200 G HA3 0.114 4.065 3.960 -0.015 0.000 0.212 200 G C 0.300 175.264 174.900 0.108 0.000 1.137 200 G CA -0.101 45.086 45.100 0.144 0.000 0.787 200 G HN 0.181 nan 8.290 nan 0.000 0.534 201 L N 0.257 121.524 121.223 0.072 0.000 2.309 201 L HA 0.323 4.654 4.340 -0.015 0.000 0.282 201 L C 1.363 178.232 176.870 -0.001 0.000 1.036 201 L CA -0.617 54.241 54.840 0.030 0.000 0.806 201 L CB 2.030 44.100 42.059 0.018 0.000 1.220 201 L HN -0.108 nan 8.230 nan 0.000 0.429 202 S N 0.342 116.039 115.700 -0.004 0.000 2.447 202 S HA -0.061 4.400 4.470 -0.015 0.000 0.233 202 S C 0.590 175.178 174.600 -0.020 0.000 1.006 202 S CA 0.936 59.129 58.200 -0.012 0.000 0.957 202 S CB -0.047 63.148 63.200 -0.009 0.000 0.773 202 S HN 0.753 nan 8.310 nan 0.000 0.507 203 S N -0.005 115.681 115.700 -0.023 0.000 2.558 203 S HA 0.417 4.878 4.470 -0.015 0.000 0.277 203 S C -3.341 171.236 174.600 -0.038 0.000 1.143 203 S CA -1.409 56.773 58.200 -0.031 0.000 0.865 203 S CB 0.600 63.782 63.200 -0.029 0.000 1.102 203 S HN -0.175 nan 8.310 nan 0.000 0.454 204 P HA 0.156 nan 4.420 nan 0.000 0.261 204 P C -0.639 176.620 177.300 -0.067 0.000 1.173 204 P CA -0.207 62.857 63.100 -0.060 0.000 0.760 204 P CB 0.151 31.812 31.700 -0.065 0.000 0.783 205 V N 2.368 122.232 119.914 -0.083 0.000 2.567 205 V HA 0.451 4.562 4.120 -0.015 0.000 0.289 205 V C 0.472 176.500 176.094 -0.110 0.000 1.049 205 V CA -0.200 62.044 62.300 -0.094 0.000 0.969 205 V CB 1.306 33.061 31.823 -0.114 0.000 0.995 205 V HN 0.458 nan 8.190 nan 0.000 0.471 206 T N 4.346 118.841 114.554 -0.098 0.000 2.809 206 T HA 0.403 4.744 4.350 -0.015 0.000 0.284 206 T C -0.392 174.253 174.700 -0.092 0.000 0.992 206 T CA -0.676 61.362 62.100 -0.103 0.000 0.957 206 T CB 1.073 69.891 68.868 -0.083 0.000 0.942 206 T HN 0.557 nan 8.240 nan 0.000 0.439 207 K N 2.674 123.011 120.400 -0.104 0.000 2.206 207 K HA 0.708 5.019 4.320 -0.015 0.000 0.264 207 K C -0.190 176.401 176.600 -0.015 0.000 0.967 207 K CA -0.474 55.773 56.287 -0.066 0.000 0.844 207 K CB 1.842 34.284 32.500 -0.096 0.000 1.099 207 K HN 0.820 nan 8.250 nan 0.000 0.441 208 S N 1.843 117.566 115.700 0.038 0.000 2.638 208 S HA 0.806 5.267 4.470 -0.015 0.000 0.274 208 S C -0.958 173.748 174.600 0.177 0.000 1.157 208 S CA -0.907 57.324 58.200 0.052 0.000 0.826 208 S CB 1.234 64.417 63.200 -0.028 0.000 1.139 208 S HN 0.466 nan 8.310 nan 0.000 0.474 209 F N -0.749 119.283 119.950 0.137 0.000 2.645 209 F HA 0.746 5.264 4.527 -0.015 0.000 0.310 209 F C -1.165 174.741 175.800 0.176 0.000 1.102 209 F CA -1.073 57.007 58.000 0.134 0.000 0.952 209 F CB 0.857 39.939 39.000 0.136 0.000 1.326 209 F HN 0.539 nan 8.300 nan 0.000 0.456 210 N N 1.198 120.106 118.700 0.346 0.000 2.466 210 N HA 0.339 5.070 4.740 -0.015 0.000 0.294 210 N C -1.054 174.718 175.510 0.436 0.000 1.129 210 N CA -0.816 52.388 53.050 0.258 0.000 0.931 210 N CB 1.921 40.494 38.487 0.145 0.000 1.193 210 N HN 0.680 nan 8.380 nan 0.000 0.500 211 R N 0.138 120.840 120.500 0.336 0.000 2.442 211 R HA 0.221 4.552 4.340 -0.015 0.000 0.291 211 R C 0.672 177.089 176.300 0.195 0.000 1.069 211 R CA 0.617 56.892 56.100 0.291 0.000 1.022 211 R CB -0.078 30.275 30.300 0.088 0.000 0.976 211 R HN 0.865 nan 8.270 nan 0.000 0.443 212 G N 3.100 112.016 108.800 0.192 0.000 2.198 212 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.257 212 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.257 212 G C -0.431 174.532 174.900 0.105 0.000 1.042 212 G CA 0.625 45.800 45.100 0.126 0.000 0.791 212 G HN 0.665 nan 8.290 nan 0.000 0.502 213 E N 0.000 120.275 120.200 0.126 0.000 2.725 213 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 213 E CA 0.000 56.462 56.400 0.103 0.000 0.976 213 E CB 0.000 29.765 29.700 0.109 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440