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 3iru_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXLKANVFCA GPVEALILDW AGTTIDFGSL APVYAFXELF KQEGIEVTQA DATA SEQUENCE EAREPXGTEK SEHIRRXLGN SRIANAWLSI KGQASNEEDI KRLYDLFAPI DATA SEQUENCE QTRIVAQRSQ LIPGWKEVFD KLIAQGIKVG GNTGYGPGXX APALIAAKEQ DATA SEQUENCE GYTPASTVFA TDVVRGRPFP DXALKVALEL EVGHVNGCIK VDDTLPGIEE DATA SEQUENCE GLRAGXWTVG VSCSGNEVGL DREDWQALSS DEQQSYRQHA EQRLFNAGAH DATA SEQUENCE YVIDSVADLE TVITDVNRRL ARGEKP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.332 175.328 0.006 0.000 0.993 0 H CA 0.000 56.051 56.048 0.005 0.000 1.023 0 H CB 0.000 29.765 29.762 0.005 0.000 1.292 3 K N 0.634 121.045 120.400 0.018 0.000 2.480 3 K HA 0.914 5.235 4.320 0.001 0.000 0.258 3 K C -1.220 175.397 176.600 0.028 0.000 0.990 3 K CA -0.765 55.535 56.287 0.021 0.000 0.857 3 K CB 2.860 35.373 32.500 0.021 0.000 1.384 3 K HN 0.634 nan 8.250 nan 0.000 0.446 4 A N 1.271 124.110 122.820 0.031 0.000 2.401 4 A HA 0.565 4.885 4.320 0.001 0.000 0.310 4 A C -1.318 176.301 177.584 0.058 0.000 1.075 4 A CA -0.840 51.223 52.037 0.043 0.000 0.746 4 A CB 0.725 19.743 19.000 0.031 0.000 1.277 4 A HN 0.809 nan 8.150 nan 0.000 0.425 5 N N 0.268 119.022 118.700 0.090 0.000 2.444 5 N HA 0.499 5.239 4.740 0.001 0.000 0.262 5 N C -1.106 174.509 175.510 0.175 0.000 0.974 5 N CA -0.385 52.740 53.050 0.125 0.000 0.933 5 N CB 2.018 40.589 38.487 0.139 0.000 1.137 5 N HN 0.352 nan 8.380 nan 0.000 0.498 6 V N 3.722 123.713 119.914 0.129 0.000 2.394 6 V HA 0.544 4.664 4.120 0.001 0.000 0.282 6 V C -0.440 175.746 176.094 0.154 0.000 1.031 6 V CA -0.578 61.757 62.300 0.058 0.000 0.881 6 V CB -0.239 31.592 31.823 0.013 0.000 0.982 6 V HN 0.542 nan 8.190 nan 0.000 0.451 7 F N 2.812 122.784 119.950 0.036 0.000 2.620 7 F HA 0.723 5.251 4.527 0.001 0.000 0.320 7 F C -0.230 175.541 175.800 -0.047 0.000 1.069 7 F CA -1.497 56.508 58.000 0.007 0.000 0.953 7 F CB 0.883 39.883 39.000 -0.001 0.000 1.322 7 F HN 0.483 nan 8.300 nan 0.000 0.479 8 C N 2.477 121.796 119.300 0.031 0.000 2.566 8 C HA 0.697 5.157 4.460 0.001 0.000 0.393 8 C C 1.172 176.256 174.990 0.156 0.000 1.309 8 C CA 0.346 59.272 59.018 -0.152 0.000 1.801 8 C CB -0.772 26.548 27.740 -0.700 0.000 2.493 8 C HN 1.000 nan 8.230 nan 0.000 0.575 9 A N 5.200 128.065 122.820 0.074 0.000 2.423 9 A HA 0.601 4.921 4.320 0.001 0.000 0.246 9 A C 1.204 178.846 177.584 0.098 0.000 1.278 9 A CA 0.877 53.022 52.037 0.180 0.000 0.903 9 A CB -0.914 18.145 19.000 0.098 0.000 0.997 9 A HN 2.409 nan 8.150 nan 0.000 0.510 10 G N 0.712 109.549 108.800 0.061 0.000 2.698 10 G HA2 -0.153 3.807 3.960 0.001 0.000 0.233 10 G HA3 -0.153 3.807 3.960 0.001 0.000 0.233 10 G C -2.021 172.892 174.900 0.022 0.000 1.352 10 G CA -0.275 44.848 45.100 0.039 0.000 0.879 10 G HN 0.540 nan 8.290 nan 0.000 0.567 11 P HA 0.501 nan 4.420 nan 0.000 0.279 11 P C 0.419 177.722 177.300 0.004 0.000 1.282 11 P CA -0.435 62.662 63.100 -0.005 0.000 0.788 11 P CB 0.292 31.982 31.700 -0.018 0.000 1.139 12 V N 1.328 121.232 119.914 -0.016 0.000 2.644 12 V HA -0.112 4.008 4.120 0.001 0.000 0.305 12 V C 1.809 177.917 176.094 0.024 0.000 1.053 12 V CA 0.985 63.288 62.300 0.005 0.000 1.186 12 V CB -0.691 31.112 31.823 -0.033 0.000 0.895 12 V HN 0.590 nan 8.190 nan 0.000 0.490 13 E N 2.806 123.038 120.200 0.054 0.000 2.102 13 E HA 0.369 4.719 4.350 0.001 0.000 0.190 13 E C 0.533 177.165 176.600 0.054 0.000 0.971 13 E CA 0.932 57.365 56.400 0.054 0.000 0.821 13 E CB 0.418 30.163 29.700 0.075 0.000 0.777 13 E HN 0.866 nan 8.360 nan 0.000 0.460 14 A N 0.181 123.042 122.820 0.069 0.000 2.606 14 A HA 0.616 4.936 4.320 0.001 0.000 0.293 14 A C -1.901 175.734 177.584 0.085 0.000 1.082 14 A CA -0.654 51.429 52.037 0.076 0.000 0.685 14 A CB 1.168 20.216 19.000 0.080 0.000 1.284 14 A HN 0.041 nan 8.150 nan 0.000 0.408 15 L N 1.196 122.478 121.223 0.099 0.000 2.362 15 L HA 0.631 4.972 4.340 0.001 0.000 0.275 15 L C -0.838 176.087 176.870 0.092 0.000 0.998 15 L CA 0.042 54.940 54.840 0.097 0.000 0.820 15 L CB 1.721 43.853 42.059 0.122 0.000 1.270 15 L HN 0.609 nan 8.230 nan 0.000 0.415 16 I N 5.011 125.614 120.570 0.055 0.000 2.355 16 I HA 0.414 4.585 4.170 0.001 0.000 0.288 16 I C -1.065 175.031 176.117 -0.036 0.000 0.999 16 I CA -0.510 60.804 61.300 0.025 0.000 1.163 16 I CB 1.198 39.218 38.000 0.034 0.000 1.316 16 I HN 0.311 nan 8.210 nan 0.000 0.454 17 L N 5.455 126.618 121.223 -0.099 0.000 2.341 17 L HA 0.453 4.793 4.340 0.001 0.000 0.278 17 L C 0.030 176.734 176.870 -0.277 0.000 1.005 17 L CA -0.544 54.160 54.840 -0.226 0.000 0.818 17 L CB 1.352 43.186 42.059 -0.376 0.000 1.259 17 L HN 0.428 nan 8.230 nan 0.000 0.418 18 D N 0.810 121.080 120.400 -0.216 0.000 2.346 18 D HA -0.037 4.603 4.640 0.001 0.000 0.236 18 D C 0.061 176.215 176.300 -0.243 0.000 1.259 18 D CA 0.552 54.467 54.000 -0.142 0.000 0.898 18 D CB 0.767 41.510 40.800 -0.094 0.000 1.178 18 D HN 0.339 nan 8.370 nan 0.000 0.457 19 W N 0.899 122.177 121.300 -0.035 0.000 2.916 19 W HA 0.384 5.044 4.660 0.001 0.000 0.289 19 W C 0.863 177.375 176.519 -0.012 0.000 1.036 19 W CA 0.404 57.762 57.345 0.022 0.000 1.776 19 W CB -0.847 28.703 29.460 0.150 0.000 1.176 19 W HN 0.386 nan 8.180 nan 0.000 0.534 20 A N 0.897 123.896 122.820 0.298 0.000 2.522 20 A HA 0.428 4.749 4.320 0.001 0.000 0.256 20 A C 1.132 178.717 177.584 0.003 0.000 1.086 20 A CA 0.999 53.136 52.037 0.166 0.000 0.763 20 A CB -0.966 18.119 19.000 0.142 0.000 1.024 20 A HN 1.182 nan 8.150 nan 0.000 0.502 21 G N 2.109 110.876 108.800 -0.054 0.000 2.179 21 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 21 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 21 G C 0.680 175.421 174.900 -0.265 0.000 0.977 21 G CA 1.142 46.130 45.100 -0.187 0.000 0.641 21 G HN 1.086 nan 8.290 nan 0.000 0.533 22 T N -1.167 113.241 114.554 -0.242 0.000 3.321 22 T HA 0.194 4.544 4.350 0.001 0.000 0.251 22 T C 2.340 176.748 174.700 -0.487 0.000 0.999 22 T CA 2.051 63.943 62.100 -0.348 0.000 1.186 22 T CB -0.168 68.512 68.868 -0.313 0.000 1.163 22 T HN 0.726 nan 8.240 nan 0.000 0.399 23 T N 0.724 114.991 114.554 -0.478 0.000 3.018 23 T HA 0.469 4.819 4.350 0.001 0.000 0.246 23 T C 0.746 175.320 174.700 -0.211 0.000 1.026 23 T CA -0.316 61.372 62.100 -0.687 0.000 1.081 23 T CB -0.292 67.953 68.868 -1.039 0.000 0.970 23 T HN 0.572 nan 8.240 nan 0.000 0.475 24 I N -1.432 119.155 120.570 0.028 0.000 3.108 24 I HA 0.733 4.903 4.170 0.001 0.000 0.312 24 I C -1.466 174.723 176.117 0.119 0.000 1.095 24 I CA -0.995 60.402 61.300 0.162 0.000 1.000 24 I CB 1.923 40.121 38.000 0.329 0.000 1.229 24 I HN 0.006 nan 8.210 nan 0.000 0.454 25 D N 2.054 122.538 120.400 0.140 0.000 3.437 25 D HA -0.268 4.372 4.640 0.001 0.000 0.243 25 D C -0.983 175.366 176.300 0.082 0.000 1.104 25 D CA 0.585 54.659 54.000 0.123 0.000 1.009 25 D CB -0.952 39.924 40.800 0.128 0.000 0.937 25 D HN 0.593 nan 8.370 nan 0.000 0.417 26 F N 2.039 121.978 119.950 -0.018 0.000 2.602 26 F HA 0.349 4.877 4.527 0.000 0.000 0.385 26 F C 1.991 177.748 175.800 -0.072 0.000 1.063 26 F CA 2.120 60.081 58.000 -0.065 0.000 1.233 26 F CB 0.241 39.209 39.000 -0.054 0.000 1.067 26 F HN 0.586 nan 8.300 nan 0.000 0.564 27 G N 2.800 111.447 108.800 -0.255 0.000 2.176 27 G HA2 -0.329 3.632 3.960 0.001 0.000 0.253 27 G HA3 -0.329 3.632 3.960 0.001 0.000 0.253 27 G C 0.633 175.466 174.900 -0.111 0.000 0.979 27 G CA 0.489 45.508 45.100 -0.134 0.000 0.641 27 G HN 1.735 nan 8.290 nan 0.000 0.530 28 S N -1.423 114.219 115.700 -0.097 0.000 3.524 28 S HA -0.214 4.257 4.470 0.001 0.000 0.377 28 S C 1.457 176.022 174.600 -0.059 0.000 0.949 28 S CA 1.406 59.575 58.200 -0.051 0.000 1.264 28 S CB -1.361 61.800 63.200 -0.065 0.000 0.918 28 S HN 1.188 nan 8.310 nan 0.000 0.517 29 L N 0.691 121.849 121.223 -0.109 0.000 2.477 29 L HA 0.212 4.552 4.340 0.001 0.000 0.220 29 L C 2.573 179.241 176.870 -0.337 0.000 1.106 29 L CA 0.879 55.526 54.840 -0.321 0.000 0.851 29 L CB -0.593 41.150 42.059 -0.526 0.000 0.994 29 L HN 0.612 nan 8.230 nan 0.000 0.462 30 A N 1.231 123.999 122.820 -0.086 0.000 1.883 30 A HA -0.116 4.205 4.320 0.001 0.000 0.217 30 A C -0.173 177.461 177.584 0.083 0.000 1.186 30 A CA 1.679 53.729 52.037 0.021 0.000 0.624 30 A CB -1.691 17.372 19.000 0.105 0.000 0.822 30 A HN 0.241 nan 8.150 nan 0.000 0.444 31 P HA -0.063 nan 4.420 nan 0.000 0.220 31 P C 1.573 179.050 177.300 0.294 0.000 1.148 31 P CA 1.034 64.277 63.100 0.239 0.000 0.803 31 P CB -0.089 31.793 31.700 0.303 0.000 0.782 32 V N -1.120 118.896 119.914 0.171 0.000 2.229 32 V HA -0.270 3.850 4.120 0.001 0.000 0.243 32 V C 2.214 178.482 176.094 0.290 0.000 1.042 32 V CA 1.876 64.297 62.300 0.202 0.000 1.000 32 V CB -1.634 30.203 31.823 0.022 0.000 0.637 32 V HN -0.003 nan 8.190 nan 0.000 0.446 33 Y N 0.945 121.343 120.300 0.164 0.000 2.193 33 Y HA -0.207 4.343 4.550 0.001 0.000 0.285 33 Y C 2.574 178.544 175.900 0.116 0.000 1.166 33 Y CA 0.881 59.055 58.100 0.124 0.000 1.181 33 Y CB -1.560 36.947 38.460 0.078 0.000 0.976 33 Y HN 0.224 nan 8.280 nan 0.000 0.520 34 A N -0.231 122.727 122.820 0.230 0.000 1.898 34 A HA -0.070 4.251 4.320 0.001 0.000 0.216 34 A C 1.072 178.796 177.584 0.233 0.000 1.181 34 A CA 0.536 52.622 52.037 0.082 0.000 0.620 34 A CB -1.068 17.835 19.000 -0.161 0.000 0.819 34 A HN 0.165 nan 8.150 nan 0.000 0.442 38 L N 0.951 122.326 121.223 0.254 0.000 1.990 38 L HA -0.098 4.243 4.340 0.001 0.000 0.213 38 L C 1.842 178.811 176.870 0.166 0.000 1.072 38 L CA 2.066 57.038 54.840 0.221 0.000 0.755 38 L CB -0.407 41.846 42.059 0.324 0.000 0.889 38 L HN 0.227 nan 8.230 nan 0.000 0.432 39 F N -0.385 119.713 119.950 0.246 0.000 2.325 39 F HA -0.106 4.421 4.527 0.000 0.000 0.299 39 F C 2.487 178.386 175.800 0.165 0.000 1.090 39 F CA 1.307 59.442 58.000 0.225 0.000 1.392 39 F CB -0.358 38.777 39.000 0.225 0.000 1.053 39 F HN 0.095 nan 8.300 nan 0.000 0.521 40 K N 0.126 120.703 120.400 0.295 0.000 2.097 40 K HA -0.181 4.139 4.320 0.001 0.000 0.206 40 K C 1.624 178.299 176.600 0.124 0.000 1.049 40 K CA 1.153 57.551 56.287 0.185 0.000 0.933 40 K CB -0.028 32.559 32.500 0.144 0.000 0.717 40 K HN 0.159 nan 8.250 nan 0.000 0.442 41 Q N 0.380 120.244 119.800 0.107 0.000 2.466 41 Q HA -0.045 4.296 4.340 0.001 0.000 0.210 41 Q C 0.350 176.376 176.000 0.043 0.000 0.961 41 Q CA 0.665 56.505 55.803 0.061 0.000 0.953 41 Q CB 0.615 29.382 28.738 0.047 0.000 1.011 41 Q HN 0.347 nan 8.270 nan 0.000 0.516 42 E N -0.873 119.367 120.200 0.067 0.000 2.538 42 E HA 0.185 4.536 4.350 0.001 0.000 0.207 42 E C 0.702 177.302 176.600 -0.000 0.000 1.002 42 E CA 0.218 56.627 56.400 0.015 0.000 0.952 42 E CB 0.936 30.678 29.700 0.071 0.000 1.031 42 E HN 0.338 nan 8.360 nan 0.000 0.476 43 G N 1.923 110.754 108.800 0.052 0.000 2.147 43 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 43 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 43 G C 0.150 175.105 174.900 0.092 0.000 1.005 43 G CA 0.229 45.356 45.100 0.045 0.000 0.713 43 G HN 0.250 nan 8.290 nan 0.000 0.515 44 I N 0.295 120.976 120.570 0.184 0.000 2.406 44 I HA 0.349 4.519 4.170 0.001 0.000 0.290 44 I C 0.233 176.475 176.117 0.208 0.000 0.999 44 I CA -0.700 60.733 61.300 0.222 0.000 1.124 44 I CB 1.952 40.178 38.000 0.376 0.000 1.289 44 I HN 0.169 nan 8.210 nan 0.000 0.441 45 E N 6.987 127.265 120.200 0.130 0.000 2.001 45 E HA 0.318 4.668 4.350 0.001 0.000 0.279 45 E C -0.681 175.959 176.600 0.066 0.000 1.045 45 E CA -0.635 55.830 56.400 0.108 0.000 0.833 45 E CB 0.934 30.682 29.700 0.080 0.000 1.077 45 E HN 0.502 nan 8.360 nan 0.000 0.397 46 V N 2.142 122.090 119.914 0.056 0.000 2.686 46 V HA 0.464 4.584 4.120 0.001 0.000 0.295 46 V C 0.400 176.510 176.094 0.026 0.000 1.057 46 V CA -0.509 61.772 62.300 -0.033 0.000 1.012 46 V CB 1.194 32.904 31.823 -0.189 0.000 1.006 46 V HN 0.666 nan 8.190 nan 0.000 0.477 47 T N 0.688 115.244 114.554 0.004 0.000 2.902 47 T HA 0.282 4.633 4.350 0.001 0.000 0.280 47 T C 0.875 175.606 174.700 0.052 0.000 0.992 47 T CA 0.276 62.398 62.100 0.037 0.000 1.015 47 T CB 1.484 70.365 68.868 0.021 0.000 1.044 47 T HN 0.885 nan 8.240 nan 0.000 0.520 48 Q N 0.649 120.496 119.800 0.079 0.000 2.112 48 Q HA -0.190 4.150 4.340 0.001 0.000 0.206 48 Q C 2.346 178.378 176.000 0.053 0.000 0.987 48 Q CA 1.861 57.716 55.803 0.086 0.000 0.858 48 Q CB -0.734 28.064 28.738 0.100 0.000 0.905 48 Q HN 0.918 nan 8.270 nan 0.000 0.420 49 A N 0.636 123.477 122.820 0.036 0.000 1.902 49 A HA -0.234 4.086 4.320 0.001 0.000 0.217 49 A C 1.782 179.357 177.584 -0.016 0.000 1.181 49 A CA 1.701 53.747 52.037 0.016 0.000 0.623 49 A CB -0.579 18.430 19.000 0.014 0.000 0.818 49 A HN 0.545 nan 8.150 nan 0.000 0.443 50 E N -0.398 119.781 120.200 -0.035 0.000 2.118 50 E HA -0.135 4.216 4.350 0.001 0.000 0.195 50 E C 2.199 178.739 176.600 -0.100 0.000 0.992 50 E CA 1.161 57.509 56.400 -0.087 0.000 0.804 50 E CB -0.251 29.375 29.700 -0.122 0.000 0.741 50 E HN 0.634 nan 8.360 nan 0.000 0.458 51 A N 0.687 123.485 122.820 -0.037 0.000 1.968 51 A HA -0.076 4.244 4.320 0.001 0.000 0.217 51 A C 1.926 179.556 177.584 0.077 0.000 1.169 51 A CA 0.831 52.878 52.037 0.016 0.000 0.638 51 A CB -0.076 19.004 19.000 0.133 0.000 0.812 51 A HN 0.041 nan 8.150 nan 0.000 0.446 52 R N -0.814 119.708 120.500 0.037 0.000 2.246 52 R HA -0.014 4.327 4.340 0.001 0.000 0.199 52 R C 1.928 178.202 176.300 -0.044 0.000 0.984 52 R CA 0.855 56.975 56.100 0.033 0.000 1.015 52 R CB -0.032 30.285 30.300 0.029 0.000 0.930 52 R HN 0.609 nan 8.270 nan 0.000 0.475 53 E N 1.684 121.826 120.200 -0.096 0.000 2.038 53 E HA -0.085 4.266 4.350 0.001 0.000 0.195 53 E C -1.361 175.109 176.600 -0.216 0.000 1.000 53 E CA 1.188 57.506 56.400 -0.137 0.000 0.803 53 E CB -0.950 28.669 29.700 -0.136 0.000 0.750 53 E HN 0.198 nan 8.360 nan 0.000 0.448 57 T N -0.434 114.126 114.554 0.011 0.000 2.828 57 T HA 0.532 4.883 4.350 0.001 0.000 0.290 57 T C 0.255 175.012 174.700 0.095 0.000 1.019 57 T CA -0.301 61.811 62.100 0.019 0.000 1.031 57 T CB 2.011 70.856 68.868 -0.038 0.000 1.001 57 T HN 0.147 nan 8.240 nan 0.000 0.531 58 E N 0.703 120.953 120.200 0.084 0.000 2.437 58 E HA -0.020 4.330 4.350 0.001 0.000 0.263 58 E C 0.674 177.356 176.600 0.137 0.000 1.030 58 E CA -0.336 56.130 56.400 0.110 0.000 0.934 58 E CB 0.650 30.392 29.700 0.069 0.000 0.943 58 E HN 0.544 nan 8.360 nan 0.000 0.444 59 K N 1.960 122.480 120.400 0.199 0.000 2.097 59 K HA -0.101 4.220 4.320 0.001 0.000 0.205 59 K C 2.007 178.685 176.600 0.131 0.000 1.050 59 K CA 1.429 57.872 56.287 0.259 0.000 0.938 59 K CB -0.643 32.103 32.500 0.411 0.000 0.718 59 K HN 0.598 nan 8.250 nan 0.000 0.442 60 S N 1.229 116.850 115.700 -0.132 0.000 2.382 60 S HA -0.176 4.294 4.470 0.001 0.000 0.228 60 S C 2.104 176.651 174.600 -0.087 0.000 1.027 60 S CA 1.414 59.473 58.200 -0.235 0.000 0.991 60 S CB -0.067 62.746 63.200 -0.645 0.000 0.823 60 S HN 0.287 nan 8.310 nan 0.000 0.469 61 E N 1.441 121.608 120.200 -0.057 0.000 2.051 61 E HA -0.231 4.119 4.350 0.001 0.000 0.192 61 E C 2.076 178.669 176.600 -0.012 0.000 0.991 61 E CA 1.724 58.106 56.400 -0.030 0.000 0.799 61 E CB -0.812 28.877 29.700 -0.018 0.000 0.748 61 E HN 0.718 nan 8.360 nan 0.000 0.449 62 H N 0.322 119.345 119.070 -0.078 0.000 2.353 62 H HA -0.136 4.420 4.556 0.000 0.000 0.298 62 H C 2.163 177.359 175.328 -0.220 0.000 1.103 62 H CA 2.018 57.973 56.048 -0.154 0.000 1.293 62 H CB -0.297 29.405 29.762 -0.099 0.000 1.372 62 H HN 0.283 nan 8.280 nan 0.000 0.501 63 I N 0.235 120.854 120.570 0.082 0.000 2.202 63 I HA -0.256 3.914 4.170 0.001 0.000 0.242 63 I C 3.000 179.130 176.117 0.022 0.000 1.091 63 I CA 1.288 62.633 61.300 0.075 0.000 1.368 63 I CB -0.320 37.730 38.000 0.084 0.000 1.058 63 I HN 0.162 nan 8.210 nan 0.000 0.410 64 R N 1.352 121.836 120.500 -0.027 0.000 2.091 64 R HA -0.129 4.211 4.340 0.001 0.000 0.238 64 R C 1.388 177.643 176.300 -0.075 0.000 1.136 64 R CA 1.033 57.096 56.100 -0.062 0.000 0.959 64 R CB 0.000 30.261 30.300 -0.065 0.000 0.856 64 R HN 0.260 nan 8.270 nan 0.000 0.437 68 G N 0.128 108.881 108.800 -0.078 0.000 2.777 68 G HA2 -0.099 3.861 3.960 0.001 0.000 0.211 68 G HA3 -0.099 3.861 3.960 0.001 0.000 0.211 68 G C 0.585 175.447 174.900 -0.063 0.000 1.149 68 G CA 0.017 45.075 45.100 -0.070 0.000 0.785 68 G HN 0.227 nan 8.290 nan 0.000 0.536 69 N N 1.434 120.088 118.700 -0.076 0.000 2.454 69 N HA -0.050 4.690 4.740 0.001 0.000 0.260 69 N C 1.812 177.299 175.510 -0.040 0.000 1.218 69 N CA 0.734 53.742 53.050 -0.070 0.000 0.904 69 N CB 1.167 39.594 38.487 -0.100 0.000 1.065 69 N HN 0.125 nan 8.380 nan 0.000 0.462 70 S N 4.397 120.080 115.700 -0.028 0.000 2.382 70 S HA -0.150 4.320 4.470 0.001 0.000 0.228 70 S C 1.834 176.438 174.600 0.006 0.000 1.027 70 S CA 0.634 58.830 58.200 -0.008 0.000 0.991 70 S CB -0.135 63.061 63.200 -0.007 0.000 0.823 70 S HN 0.734 nan 8.310 nan 0.000 0.469 71 R N 0.902 121.400 120.500 -0.003 0.000 2.075 71 R HA 0.076 4.416 4.340 0.001 0.000 0.232 71 R C 2.285 178.601 176.300 0.027 0.000 1.126 71 R CA 1.594 57.699 56.100 0.008 0.000 0.963 71 R CB -0.415 29.882 30.300 -0.005 0.000 0.858 71 R HN 0.507 nan 8.270 nan 0.000 0.435 72 I N 0.663 121.236 120.570 0.006 0.000 2.202 72 I HA -0.230 3.940 4.170 0.001 0.000 0.242 72 I C 2.589 178.789 176.117 0.138 0.000 1.091 72 I CA 1.202 62.526 61.300 0.039 0.000 1.368 72 I CB -0.373 37.580 38.000 -0.077 0.000 1.058 72 I HN 0.257 nan 8.210 nan 0.000 0.410 73 A N 1.105 123.978 122.820 0.088 0.000 1.917 73 A HA -0.262 4.058 4.320 0.001 0.000 0.219 73 A C 2.057 179.740 177.584 0.166 0.000 1.182 73 A CA 2.217 54.323 52.037 0.116 0.000 0.633 73 A CB -0.766 18.261 19.000 0.045 0.000 0.819 73 A HN 0.433 nan 8.150 nan 0.000 0.448 74 N N 0.296 119.064 118.700 0.112 0.000 2.120 74 N HA -0.097 4.643 4.740 0.001 0.000 0.188 74 N C 1.851 177.433 175.510 0.120 0.000 1.024 74 N CA 1.603 54.713 53.050 0.101 0.000 0.852 74 N CB -0.620 37.905 38.487 0.062 0.000 1.003 74 N HN 0.489 nan 8.380 nan 0.000 0.424 75 A N 0.630 123.531 122.820 0.136 0.000 1.969 75 A HA -0.137 4.183 4.320 0.001 0.000 0.218 75 A C 2.064 179.754 177.584 0.177 0.000 1.169 75 A CA 0.789 52.907 52.037 0.135 0.000 0.635 75 A CB -0.885 18.196 19.000 0.134 0.000 0.810 75 A HN 0.515 nan 8.150 nan 0.000 0.445 76 W N 0.308 121.655 121.300 0.077 0.000 2.381 76 W HA -0.151 4.510 4.660 0.001 0.000 0.301 76 W C 1.746 178.299 176.519 0.056 0.000 1.205 76 W CA 1.788 59.183 57.345 0.084 0.000 1.285 76 W CB -0.323 29.198 29.460 0.101 0.000 1.133 76 W HN 0.373 nan 8.180 nan 0.000 0.521 77 L N 2.024 123.407 121.223 0.267 0.000 2.093 77 L HA 0.004 4.345 4.340 0.001 0.000 0.208 77 L C 2.301 179.200 176.870 0.049 0.000 1.085 77 L CA 2.925 57.859 54.840 0.157 0.000 0.755 77 L CB -1.321 40.828 42.059 0.149 0.000 0.904 77 L HN -0.020 nan 8.230 nan 0.000 0.435 78 S N -1.399 114.327 115.700 0.043 0.000 2.840 78 S HA 0.281 4.752 4.470 0.001 0.000 0.235 78 S C 1.461 176.046 174.600 -0.025 0.000 0.968 78 S CA 0.555 58.763 58.200 0.012 0.000 1.026 78 S CB -0.515 62.700 63.200 0.025 0.000 0.788 78 S HN 0.493 nan 8.310 nan 0.000 0.487 79 I N -1.588 118.935 120.570 -0.079 0.000 4.147 79 I HA 0.061 4.232 4.170 0.001 0.000 0.278 79 I C 1.001 176.997 176.117 -0.203 0.000 1.133 79 I CA 0.003 61.219 61.300 -0.140 0.000 1.317 79 I CB 0.416 38.309 38.000 -0.178 0.000 1.688 79 I HN -0.033 nan 8.210 nan 0.000 0.432 80 K N 1.291 121.501 120.400 -0.317 0.000 2.426 80 K HA 0.263 4.584 4.320 0.001 0.000 0.193 80 K C 1.281 177.811 176.600 -0.116 0.000 1.028 80 K CA 0.966 57.067 56.287 -0.310 0.000 1.047 80 K CB 0.419 32.564 32.500 -0.591 0.000 0.821 80 K HN 0.482 nan 8.250 nan 0.000 0.513 81 G N 2.312 111.073 108.800 -0.064 0.000 2.184 81 G HA2 -0.310 3.650 3.960 0.001 0.000 0.264 81 G HA3 -0.310 3.650 3.960 0.001 0.000 0.264 81 G C 0.075 174.996 174.900 0.035 0.000 0.975 81 G CA 1.029 46.124 45.100 -0.008 0.000 0.642 81 G HN 0.501 nan 8.290 nan 0.000 0.536 82 Q N -1.122 118.723 119.800 0.075 0.000 2.590 82 Q HA 0.772 5.112 4.340 0.001 0.000 0.295 82 Q C -0.089 176.058 176.000 0.245 0.000 0.973 82 Q CA -0.447 55.433 55.803 0.127 0.000 0.768 82 Q CB 0.998 29.803 28.738 0.112 0.000 1.479 82 Q HN 1.390 nan 8.270 nan 0.000 0.419 83 A N 1.296 124.237 122.820 0.201 0.000 2.466 83 A HA 0.310 4.630 4.320 0.001 0.000 0.238 83 A C 0.166 177.878 177.584 0.212 0.000 1.074 83 A CA 0.025 52.181 52.037 0.199 0.000 0.774 83 A CB 0.234 19.289 19.000 0.092 0.000 1.015 83 A HN 0.627 nan 8.150 nan 0.000 0.498 84 S N 1.360 117.044 115.700 -0.027 0.000 2.558 84 S HA 0.220 4.690 4.470 0.001 0.000 0.288 84 S C 0.431 174.954 174.600 -0.129 0.000 1.318 84 S CA 0.181 58.169 58.200 -0.353 0.000 1.056 84 S CB -0.325 62.544 63.200 -0.551 0.000 0.853 84 S HN 0.945 nan 8.310 nan 0.000 0.505 85 N N 1.218 119.860 118.700 -0.098 0.000 2.697 85 N HA 0.413 5.154 4.740 0.001 0.000 0.272 85 N C 0.620 176.097 175.510 -0.056 0.000 1.381 85 N CA -0.160 52.862 53.050 -0.046 0.000 0.797 85 N CB 0.236 38.731 38.487 0.013 0.000 1.523 85 N HN 0.382 nan 8.380 nan 0.000 0.518 86 E N -0.128 120.053 120.200 -0.031 0.000 2.153 86 E HA -0.223 4.127 4.350 0.001 0.000 0.194 86 E C 1.390 177.986 176.600 -0.007 0.000 0.988 86 E CA 1.797 58.181 56.400 -0.027 0.000 0.811 86 E CB -0.834 28.856 29.700 -0.017 0.000 0.746 86 E HN 0.812 nan 8.360 nan 0.000 0.466 87 E N 0.272 120.479 120.200 0.011 0.000 2.110 87 E HA -0.219 4.131 4.350 0.001 0.000 0.193 87 E C 1.430 178.057 176.600 0.045 0.000 0.988 87 E CA 1.390 57.810 56.400 0.033 0.000 0.804 87 E CB -0.056 29.670 29.700 0.044 0.000 0.745 87 E HN 0.539 nan 8.360 nan 0.000 0.458 88 D N 0.539 120.960 120.400 0.035 0.000 2.123 88 D HA -0.118 4.522 4.640 0.001 0.000 0.200 88 D C 2.115 178.407 176.300 -0.013 0.000 0.976 88 D CA 0.829 54.855 54.000 0.043 0.000 0.831 88 D CB -0.253 40.556 40.800 0.015 0.000 0.974 88 D HN 0.319 nan 8.370 nan 0.000 0.469 89 I N 0.989 121.523 120.570 -0.059 0.000 2.163 89 I HA -0.303 3.867 4.170 0.001 0.000 0.243 89 I C 2.464 178.611 176.117 0.050 0.000 1.085 89 I CA 1.201 62.478 61.300 -0.037 0.000 1.347 89 I CB -0.205 37.761 38.000 -0.057 0.000 1.044 89 I HN -0.061 nan 8.210 nan 0.000 0.408 90 K N 1.115 121.548 120.400 0.054 0.000 2.044 90 K HA -0.258 4.063 4.320 0.001 0.000 0.210 90 K C 2.384 179.063 176.600 0.133 0.000 1.049 90 K CA 1.708 58.058 56.287 0.106 0.000 0.927 90 K CB -0.174 32.369 32.500 0.071 0.000 0.713 90 K HN 0.120 nan 8.250 nan 0.000 0.443 91 R N 0.402 120.958 120.500 0.093 0.000 2.075 91 R HA -0.094 4.246 4.340 0.001 0.000 0.232 91 R C 2.266 178.619 176.300 0.089 0.000 1.126 91 R CA 1.511 57.662 56.100 0.084 0.000 0.963 91 R CB -0.257 30.092 30.300 0.081 0.000 0.858 91 R HN 0.244 nan 8.270 nan 0.000 0.435 92 L N -0.201 121.076 121.223 0.090 0.000 2.093 92 L HA -0.177 4.164 4.340 0.001 0.000 0.208 92 L C 2.405 179.365 176.870 0.149 0.000 1.085 92 L CA 1.024 55.910 54.840 0.077 0.000 0.755 92 L CB -0.568 41.487 42.059 -0.006 0.000 0.904 92 L HN 0.262 nan 8.230 nan 0.000 0.435 93 Y N 1.142 121.472 120.300 0.050 0.000 2.145 93 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 93 Y C 2.327 178.303 175.900 0.126 0.000 1.145 93 Y CA 1.590 59.746 58.100 0.093 0.000 1.148 93 Y CB -0.329 38.171 38.460 0.066 0.000 0.981 93 Y HN 0.225 nan 8.280 nan 0.000 0.507 94 D N -0.175 120.200 120.400 -0.041 0.000 2.144 94 D HA -0.149 4.492 4.640 0.001 0.000 0.200 94 D C 2.145 178.381 176.300 -0.108 0.000 0.978 94 D CA 1.040 54.952 54.000 -0.146 0.000 0.833 94 D CB -0.145 40.636 40.800 -0.032 0.000 0.961 94 D HN 0.307 nan 8.370 nan 0.000 0.470 95 L N 0.256 121.465 121.223 -0.023 0.000 2.131 95 L HA -0.128 4.212 4.340 0.001 0.000 0.210 95 L C 2.076 178.940 176.870 -0.011 0.000 1.092 95 L CA 1.003 55.837 54.840 -0.009 0.000 0.759 95 L CB -0.889 41.189 42.059 0.031 0.000 0.903 95 L HN -0.007 nan 8.230 nan 0.000 0.435 96 F N 0.076 119.935 119.950 -0.152 0.000 2.146 96 F HA -0.160 4.367 4.527 0.000 0.000 0.298 96 F C 2.330 178.016 175.800 -0.191 0.000 1.096 96 F CA 1.122 59.028 58.000 -0.156 0.000 1.275 96 F CB -0.448 38.491 39.000 -0.101 0.000 1.008 96 F HN 0.063 nan 8.300 nan 0.000 0.480 97 A N 0.815 123.461 122.820 -0.289 0.000 1.865 97 A HA -0.156 4.165 4.320 0.001 0.000 0.217 97 A C -0.136 177.235 177.584 -0.354 0.000 1.191 97 A CA 2.034 53.862 52.037 -0.349 0.000 0.623 97 A CB -2.217 16.624 19.000 -0.265 0.000 0.826 97 A HN 0.346 nan 8.150 nan 0.000 0.444 98 P HA -0.131 nan 4.420 nan 0.000 0.216 98 P C 1.348 178.490 177.300 -0.263 0.000 1.150 98 P CA 1.012 63.976 63.100 -0.227 0.000 0.837 98 P CB -0.163 31.441 31.700 -0.160 0.000 0.786 99 I N -0.922 119.460 120.570 -0.313 0.000 2.163 99 I HA -0.289 3.881 4.170 0.001 0.000 0.243 99 I C 2.624 178.490 176.117 -0.419 0.000 1.085 99 I CA 1.555 62.664 61.300 -0.318 0.000 1.347 99 I CB -0.636 37.185 38.000 -0.299 0.000 1.044 99 I HN -0.063 nan 8.210 nan 0.000 0.408 100 Q N 0.826 120.201 119.800 -0.707 0.000 2.119 100 Q HA -0.189 4.151 4.340 0.001 0.000 0.201 100 Q C 2.222 177.972 176.000 -0.417 0.000 0.972 100 Q CA 2.654 58.054 55.803 -0.673 0.000 0.847 100 Q CB -0.563 27.588 28.738 -0.978 0.000 0.903 100 Q HN 0.651 nan 8.270 nan 0.000 0.433 101 T N -1.480 112.849 114.554 -0.375 0.000 2.665 101 T HA -0.288 4.062 4.350 0.001 0.000 0.268 101 T C 1.849 176.417 174.700 -0.220 0.000 1.035 101 T CA 1.475 63.398 62.100 -0.294 0.000 1.151 101 T CB -0.507 68.215 68.868 -0.243 0.000 0.862 101 T HN 0.429 nan 8.240 nan 0.000 0.438 102 R N 0.940 121.329 120.500 -0.185 0.000 2.080 102 R HA -0.095 4.245 4.340 0.001 0.000 0.236 102 R C 2.498 178.743 176.300 -0.092 0.000 1.137 102 R CA 2.041 58.068 56.100 -0.123 0.000 0.943 102 R CB -0.432 29.807 30.300 -0.103 0.000 0.846 102 R HN 0.452 nan 8.270 nan 0.000 0.431 103 I N 0.782 121.298 120.570 -0.090 0.000 2.226 103 I HA -0.195 3.975 4.170 0.001 0.000 0.245 103 I C 2.524 178.620 176.117 -0.035 0.000 1.100 103 I CA 0.955 62.247 61.300 -0.015 0.000 1.374 103 I CB -1.222 36.799 38.000 0.035 0.000 1.057 103 I HN 0.089 nan 8.210 nan 0.000 0.413 104 V N 1.803 121.641 119.914 -0.126 0.000 2.324 104 V HA -0.292 3.828 4.120 0.001 0.000 0.250 104 V C 2.906 178.940 176.094 -0.100 0.000 1.060 104 V CA 2.063 64.267 62.300 -0.159 0.000 1.042 104 V CB -1.055 30.552 31.823 -0.360 0.000 0.650 104 V HN 0.506 nan 8.190 nan 0.000 0.450 105 A N -1.187 121.574 122.820 -0.098 0.000 1.929 105 A HA -0.239 4.082 4.320 0.001 0.000 0.216 105 A C 2.140 179.712 177.584 -0.019 0.000 1.176 105 A CA 1.555 53.553 52.037 -0.064 0.000 0.628 105 A CB -0.411 18.545 19.000 -0.074 0.000 0.816 105 A HN 0.620 nan 8.150 nan 0.000 0.444 106 Q N -0.598 119.199 119.800 -0.005 0.000 2.170 106 Q HA -0.071 4.269 4.340 0.001 0.000 0.203 106 Q C 0.688 176.719 176.000 0.051 0.000 0.976 106 Q CA 1.024 56.844 55.803 0.028 0.000 0.858 106 Q CB -0.017 28.751 28.738 0.049 0.000 0.907 106 Q HN 0.543 nan 8.270 nan 0.000 0.433 107 R N 0.242 120.774 120.500 0.053 0.000 2.865 107 R HA 0.154 4.494 4.340 0.001 0.000 0.370 107 R C 0.373 176.725 176.300 0.087 0.000 1.168 107 R CA 0.074 56.222 56.100 0.079 0.000 1.058 107 R CB 0.774 31.129 30.300 0.093 0.000 1.419 107 R HN 0.082 nan 8.270 nan 0.000 0.580 108 S N -0.945 114.801 115.700 0.076 0.000 2.582 108 S HA 0.102 4.572 4.470 0.001 0.000 0.234 108 S C 0.553 175.229 174.600 0.127 0.000 0.961 108 S CA -0.555 57.705 58.200 0.100 0.000 0.953 108 S CB 0.285 63.522 63.200 0.061 0.000 0.800 108 S HN 0.122 nan 8.310 nan 0.000 0.471 109 Q N 1.785 121.655 119.800 0.117 0.000 2.337 109 Q HA 0.286 4.626 4.340 0.001 0.000 0.270 109 Q C 0.246 176.338 176.000 0.153 0.000 1.002 109 Q CA 0.130 56.005 55.803 0.121 0.000 0.888 109 Q CB 0.533 29.330 28.738 0.099 0.000 1.222 109 Q HN 0.512 nan 8.270 nan 0.000 0.400 110 L N 2.465 123.786 121.223 0.164 0.000 2.483 110 L HA 0.024 4.364 4.340 0.001 0.000 0.276 110 L C 0.684 177.651 176.870 0.162 0.000 1.213 110 L CA -0.502 54.449 54.840 0.184 0.000 0.843 110 L CB 0.117 42.301 42.059 0.208 0.000 1.107 110 L HN 0.405 nan 8.230 nan 0.000 0.487 111 I N 3.151 123.802 120.570 0.136 0.000 2.752 111 I HA 0.025 4.195 4.170 0.001 0.000 0.289 111 I C -1.813 174.409 176.117 0.176 0.000 1.197 111 I CA -1.798 59.592 61.300 0.150 0.000 1.432 111 I CB -0.196 37.800 38.000 -0.006 0.000 1.359 111 I HN 0.289 nan 8.210 nan 0.000 0.571 112 P HA 0.171 nan 4.420 nan 0.000 0.265 112 P C 0.880 178.262 177.300 0.137 0.000 1.193 112 P CA 0.609 63.785 63.100 0.127 0.000 0.765 112 P CB 0.632 32.385 31.700 0.087 0.000 0.823 113 G N 2.169 111.042 108.800 0.121 0.000 2.268 113 G HA2 -0.290 3.670 3.960 0.001 0.000 0.240 113 G HA3 -0.290 3.670 3.960 0.001 0.000 0.240 113 G C 1.136 176.138 174.900 0.169 0.000 1.010 113 G CA 0.218 45.391 45.100 0.121 0.000 0.618 113 G HN 0.607 nan 8.290 nan 0.000 0.516 114 W N 1.862 123.141 121.300 -0.034 0.000 2.363 114 W HA -0.126 4.534 4.660 0.001 0.000 0.296 114 W C 2.282 178.782 176.519 -0.031 0.000 1.212 114 W CA 1.997 59.292 57.345 -0.084 0.000 1.260 114 W CB 0.007 29.350 29.460 -0.194 0.000 1.131 114 W HN 0.293 nan 8.180 nan 0.000 0.530 115 K N 1.181 121.483 120.400 -0.163 0.000 2.001 115 K HA -0.266 4.054 4.320 0.001 0.000 0.214 115 K C 1.766 178.272 176.600 -0.156 0.000 1.050 115 K CA 2.620 58.775 56.287 -0.221 0.000 0.934 115 K CB -0.949 31.517 32.500 -0.057 0.000 0.718 115 K HN 0.212 nan 8.250 nan 0.000 0.443 116 E N -0.387 119.768 120.200 -0.075 0.000 2.118 116 E HA -0.160 4.190 4.350 0.001 0.000 0.195 116 E C 1.979 178.523 176.600 -0.092 0.000 0.992 116 E CA 1.461 57.825 56.400 -0.060 0.000 0.804 116 E CB -0.084 29.605 29.700 -0.019 0.000 0.741 116 E HN 0.103 nan 8.360 nan 0.000 0.458 117 V N 0.972 120.836 119.914 -0.084 0.000 2.307 117 V HA -0.242 3.878 4.120 0.001 0.000 0.245 117 V C 1.972 177.940 176.094 -0.211 0.000 1.045 117 V CA 1.765 64.031 62.300 -0.057 0.000 1.024 117 V CB -0.528 31.383 31.823 0.147 0.000 0.651 117 V HN 0.251 nan 8.190 nan 0.000 0.449 118 F N 1.840 121.327 119.950 -0.772 0.000 2.063 118 F HA -0.273 4.254 4.527 0.001 0.000 0.298 118 F C 2.163 177.736 175.800 -0.379 0.000 1.109 118 F CA 2.325 59.800 58.000 -0.875 0.000 1.212 118 F CB -0.544 37.628 39.000 -1.380 0.000 0.973 118 F HN 0.224 nan 8.300 nan 0.000 0.480 119 D N 0.254 120.427 120.400 -0.377 0.000 2.149 119 D HA -0.162 4.479 4.640 0.001 0.000 0.198 119 D C 2.224 178.347 176.300 -0.295 0.000 0.990 119 D CA 1.371 55.161 54.000 -0.349 0.000 0.839 119 D CB -0.264 40.447 40.800 -0.148 0.000 0.948 119 D HN 0.386 nan 8.370 nan 0.000 0.460 120 K N -0.012 120.258 120.400 -0.216 0.000 2.103 120 K HA 0.008 4.329 4.320 0.001 0.000 0.204 120 K C 2.277 178.781 176.600 -0.159 0.000 1.052 120 K CA 0.384 56.581 56.287 -0.149 0.000 0.945 120 K CB -0.013 32.430 32.500 -0.094 0.000 0.722 120 K HN 0.141 nan 8.250 nan 0.000 0.443 121 L N 0.913 122.021 121.223 -0.192 0.000 2.012 121 L HA -0.225 4.115 4.340 0.001 0.000 0.210 121 L C 2.324 179.074 176.870 -0.200 0.000 1.073 121 L CA 0.909 55.653 54.840 -0.159 0.000 0.748 121 L CB -0.538 41.445 42.059 -0.126 0.000 0.891 121 L HN 0.174 nan 8.230 nan 0.000 0.431 122 I N 0.501 120.863 120.570 -0.347 0.000 2.226 122 I HA -0.241 3.930 4.170 0.001 0.000 0.245 122 I C 2.789 178.790 176.117 -0.194 0.000 1.100 122 I CA 1.649 62.757 61.300 -0.320 0.000 1.374 122 I CB -1.415 36.277 38.000 -0.515 0.000 1.057 122 I HN 0.188 nan 8.210 nan 0.000 0.413 123 A N -0.542 122.170 122.820 -0.180 0.000 2.125 123 A HA -0.206 4.114 4.320 0.001 0.000 0.219 123 A C 2.199 179.730 177.584 -0.087 0.000 1.156 123 A CA 1.171 53.138 52.037 -0.117 0.000 0.671 123 A CB -0.547 18.390 19.000 -0.105 0.000 0.794 123 A HN 0.537 nan 8.150 nan 0.000 0.459 124 Q N -1.964 117.781 119.800 -0.091 0.000 2.319 124 Q HA 0.287 4.627 4.340 0.001 0.000 0.202 124 Q C 0.940 176.907 176.000 -0.054 0.000 0.896 124 Q CA 0.464 56.228 55.803 -0.065 0.000 0.942 124 Q CB 0.228 28.927 28.738 -0.065 0.000 1.083 124 Q HN 0.823 nan 8.270 nan 0.000 0.510 125 G N 1.034 109.796 108.800 -0.062 0.000 2.132 125 G HA2 -0.233 3.727 3.960 0.001 0.000 0.234 125 G HA3 -0.233 3.727 3.960 0.001 0.000 0.234 125 G C 0.023 174.903 174.900 -0.033 0.000 0.989 125 G CA -0.068 45.006 45.100 -0.044 0.000 0.676 125 G HN 0.316 nan 8.290 nan 0.000 0.522 126 I N 0.698 121.242 120.570 -0.043 0.000 2.395 126 I HA 0.282 4.453 4.170 0.001 0.000 0.289 126 I C 0.788 176.901 176.117 -0.007 0.000 1.023 126 I CA -0.375 60.915 61.300 -0.017 0.000 1.350 126 I CB 1.024 39.015 38.000 -0.015 0.000 1.409 126 I HN -0.016 nan 8.210 nan 0.000 0.507 127 K N 4.704 125.121 120.400 0.028 0.000 2.144 127 K HA 0.569 4.889 4.320 0.001 0.000 0.270 127 K C -1.011 175.650 176.600 0.102 0.000 1.005 127 K CA -0.510 55.810 56.287 0.054 0.000 0.932 127 K CB 1.612 34.146 32.500 0.056 0.000 1.021 127 K HN 0.310 nan 8.250 nan 0.000 0.462 128 V N 1.541 121.547 119.914 0.153 0.000 2.482 128 V HA 0.510 4.630 4.120 0.001 0.000 0.295 128 V C 0.016 176.236 176.094 0.210 0.000 1.026 128 V CA -0.949 61.501 62.300 0.250 0.000 0.856 128 V CB 1.683 33.793 31.823 0.478 0.000 1.001 128 V HN 0.943 nan 8.190 nan 0.000 0.424 129 G N 2.240 111.131 108.800 0.152 0.000 2.498 129 G HA2 0.762 4.722 3.960 0.001 0.000 0.312 129 G HA3 0.762 4.722 3.960 0.001 0.000 0.312 129 G C -0.416 174.512 174.900 0.047 0.000 1.230 129 G CA -0.502 44.654 45.100 0.093 0.000 0.968 129 G HN 1.012 nan 8.290 nan 0.000 0.481 130 G N 0.025 108.837 108.800 0.020 0.000 2.448 130 G HA2 0.582 4.542 3.960 0.001 0.000 0.324 130 G HA3 0.582 4.542 3.960 0.001 0.000 0.324 130 G C -0.684 174.246 174.900 0.050 0.000 1.203 130 G CA -0.642 44.429 45.100 -0.047 0.000 0.954 130 G HN 0.927 nan 8.290 nan 0.000 0.480 131 N N -0.958 117.767 118.700 0.042 0.000 2.831 131 N HA 0.814 5.554 4.740 0.001 0.000 0.276 131 N C -0.885 174.734 175.510 0.181 0.000 1.416 131 N CA -0.773 52.314 53.050 0.061 0.000 0.799 131 N CB 2.257 40.752 38.487 0.013 0.000 1.554 131 N HN 0.642 nan 8.380 nan 0.000 0.541 132 T N -3.100 111.525 114.554 0.117 0.000 2.907 132 T HA 0.468 4.818 4.350 0.001 0.000 0.344 132 T C 0.308 175.083 174.700 0.126 0.000 1.675 132 T CA -0.208 61.986 62.100 0.156 0.000 1.076 132 T CB 0.519 69.559 68.868 0.286 0.000 1.483 132 T HN 0.748 nan 8.240 nan 0.000 0.487 133 G N 1.186 110.020 108.800 0.058 0.000 2.572 133 G HA2 0.129 4.089 3.960 0.001 0.000 0.216 133 G HA3 0.129 4.089 3.960 0.001 0.000 0.216 133 G C 0.241 175.262 174.900 0.202 0.000 1.133 133 G CA 0.323 45.483 45.100 0.099 0.000 0.791 133 G HN 0.624 nan 8.290 nan 0.000 0.538 134 Y N 0.857 121.300 120.300 0.238 0.000 2.652 134 Y HA 0.338 4.888 4.550 0.000 0.000 0.344 134 Y C 1.426 177.492 175.900 0.276 0.000 1.254 134 Y CA -0.246 57.996 58.100 0.236 0.000 1.480 134 Y CB 0.127 38.697 38.460 0.182 0.000 1.345 134 Y HN 0.070 nan 8.280 nan 0.000 0.617 135 G N 2.238 111.263 108.800 0.376 0.000 2.537 135 G HA2 0.288 4.248 3.960 0.001 0.000 0.273 135 G HA3 0.288 4.248 3.960 0.001 0.000 0.273 135 G C -1.689 173.136 174.900 -0.126 0.000 1.189 135 G CA -1.119 44.086 45.100 0.176 0.000 0.881 135 G HN 0.474 nan 8.290 nan 0.000 0.535 136 P HA 0.004 nan 4.420 nan 0.000 0.219 136 P C 1.423 178.391 177.300 -0.555 0.000 1.150 136 P CA 0.918 63.387 63.100 -1.052 0.000 0.814 136 P CB -0.092 31.066 31.700 -0.903 0.000 0.787 141 P HA 0.086 nan 4.420 nan 0.000 0.221 141 P C 1.549 178.783 177.300 -0.111 0.000 1.150 141 P CA 1.984 65.007 63.100 -0.128 0.000 0.800 141 P CB -0.026 31.599 31.700 -0.126 0.000 0.787 142 A N -0.522 122.204 122.820 -0.156 0.000 1.929 142 A HA -0.074 4.246 4.320 0.001 0.000 0.216 142 A C 2.203 179.719 177.584 -0.113 0.000 1.176 142 A CA 0.918 52.883 52.037 -0.120 0.000 0.628 142 A CB -1.480 17.420 19.000 -0.167 0.000 0.816 142 A HN 0.085 nan 8.150 nan 0.000 0.444 143 L N -0.166 120.936 121.223 -0.202 0.000 2.012 143 L HA -0.235 4.105 4.340 0.001 0.000 0.210 143 L C 2.521 179.379 176.870 -0.020 0.000 1.073 143 L CA 1.509 56.269 54.840 -0.132 0.000 0.748 143 L CB -0.518 41.476 42.059 -0.108 0.000 0.891 143 L HN 0.416 nan 8.230 nan 0.000 0.431 144 I N -0.353 120.196 120.570 -0.035 0.000 2.127 144 I HA -0.319 3.851 4.170 0.001 0.000 0.241 144 I C 2.823 178.953 176.117 0.021 0.000 1.075 144 I CA 1.375 62.670 61.300 -0.008 0.000 1.334 144 I CB -0.679 37.305 38.000 -0.026 0.000 1.040 144 I HN 0.238 nan 8.210 nan 0.000 0.405 145 A N 0.907 123.740 122.820 0.022 0.000 1.908 145 A HA -0.179 4.141 4.320 0.001 0.000 0.218 145 A C 2.553 180.197 177.584 0.100 0.000 1.181 145 A CA 2.042 54.110 52.037 0.050 0.000 0.627 145 A CB -0.821 18.205 19.000 0.044 0.000 0.818 145 A HN 0.472 nan 8.150 nan 0.000 0.445 146 A N -0.386 122.525 122.820 0.152 0.000 1.933 146 A HA -0.156 4.165 4.320 0.001 0.000 0.218 146 A C 2.124 179.815 177.584 0.179 0.000 1.175 146 A CA 2.012 54.203 52.037 0.256 0.000 0.628 146 A CB -0.429 18.865 19.000 0.489 0.000 0.814 146 A HN 0.575 nan 8.150 nan 0.000 0.444 147 K N -0.254 120.211 120.400 0.110 0.000 2.026 147 K HA -0.185 4.135 4.320 0.001 0.000 0.208 147 K C 1.902 178.541 176.600 0.064 0.000 1.048 147 K CA 1.678 58.005 56.287 0.065 0.000 0.929 147 K CB -0.197 32.328 32.500 0.042 0.000 0.713 147 K HN 0.520 nan 8.250 nan 0.000 0.439 148 E N 0.375 120.610 120.200 0.059 0.000 2.171 148 E HA -0.218 4.132 4.350 0.001 0.000 0.197 148 E C 1.580 178.216 176.600 0.060 0.000 0.997 148 E CA 1.501 57.931 56.400 0.051 0.000 0.810 148 E CB 0.128 29.854 29.700 0.042 0.000 0.738 148 E HN 0.382 nan 8.360 nan 0.000 0.467 149 Q N -1.392 118.457 119.800 0.081 0.000 2.365 149 Q HA 0.120 4.460 4.340 0.001 0.000 0.203 149 Q C 0.798 176.845 176.000 0.078 0.000 0.929 149 Q CA 0.382 56.236 55.803 0.083 0.000 0.948 149 Q CB 0.956 29.758 28.738 0.107 0.000 1.043 149 Q HN 0.387 nan 8.270 nan 0.000 0.505 150 G N 0.702 109.549 108.800 0.078 0.000 2.157 150 G HA2 -0.321 3.639 3.960 0.001 0.000 0.239 150 G HA3 -0.321 3.639 3.960 0.001 0.000 0.239 150 G C -0.497 174.437 174.900 0.056 0.000 0.982 150 G CA -0.118 45.032 45.100 0.083 0.000 0.650 150 G HN 0.410 nan 8.290 nan 0.000 0.527 151 Y N 2.731 122.916 120.300 -0.192 0.000 2.454 151 Y HA 0.543 5.093 4.550 0.000 0.000 0.345 151 Y C 0.726 176.465 175.900 -0.269 0.000 0.970 151 Y CA -0.737 57.035 58.100 -0.546 0.000 1.204 151 Y CB 0.776 39.029 38.460 -0.344 0.000 1.122 151 Y HN 0.353 nan 8.280 nan 0.000 0.514 152 T N 6.088 120.433 114.554 -0.348 0.000 3.378 152 T HA 0.361 4.712 4.350 0.001 0.000 0.359 152 T C -2.784 171.857 174.700 -0.099 0.000 1.815 152 T CA -1.965 60.049 62.100 -0.144 0.000 1.509 152 T CB 0.080 69.000 68.868 0.087 0.000 1.049 152 T HN 0.447 nan 8.240 nan 0.000 0.705 153 P HA 0.173 nan 4.420 nan 0.000 0.264 153 P C 0.919 178.238 177.300 0.033 0.000 1.183 153 P CA -0.123 62.904 63.100 -0.121 0.000 0.763 153 P CB 0.757 32.292 31.700 -0.275 0.000 0.807 154 A N 2.293 125.175 122.820 0.103 0.000 2.119 154 A HA 0.071 4.391 4.320 0.001 0.000 0.217 154 A C 1.116 178.744 177.584 0.073 0.000 1.153 154 A CA 1.061 53.149 52.037 0.085 0.000 0.692 154 A CB -0.269 18.782 19.000 0.085 0.000 0.799 154 A HN 0.620 nan 8.150 nan 0.000 0.458 155 S N -0.433 115.311 115.700 0.074 0.000 2.572 155 S HA 0.540 5.010 4.470 0.001 0.000 0.274 155 S C -0.745 173.896 174.600 0.069 0.000 1.150 155 S CA 0.137 58.379 58.200 0.071 0.000 0.944 155 S CB 1.268 64.506 63.200 0.063 0.000 1.071 155 S HN 0.629 nan 8.310 nan 0.000 0.479 156 T N 1.111 115.706 114.554 0.068 0.000 2.841 156 T HA 0.741 5.091 4.350 0.001 0.000 0.285 156 T C -0.831 173.778 174.700 -0.152 0.000 0.991 156 T CA -0.664 61.431 62.100 -0.008 0.000 0.966 156 T CB 1.224 70.128 68.868 0.059 0.000 0.962 156 T HN 0.489 nan 8.240 nan 0.000 0.438 157 V N 3.596 123.345 119.914 -0.276 0.000 2.628 157 V HA 0.718 4.838 4.120 0.001 0.000 0.306 157 V C -0.990 174.859 176.094 -0.409 0.000 1.045 157 V CA -0.804 61.382 62.300 -0.190 0.000 0.905 157 V CB 1.480 33.287 31.823 -0.027 0.000 0.997 157 V HN 0.906 nan 8.190 nan 0.000 0.436 158 F N 1.050 121.068 119.950 0.114 0.000 2.598 158 F HA 0.643 5.171 4.527 0.000 0.000 0.327 158 F C 1.302 177.168 175.800 0.111 0.000 1.057 158 F CA -0.279 57.791 58.000 0.117 0.000 0.957 158 F CB 1.712 40.766 39.000 0.091 0.000 1.278 158 F HN 0.508 nan 8.300 nan 0.000 0.484 159 A N 0.286 123.301 122.820 0.324 0.000 1.986 159 A HA -0.155 4.165 4.320 0.001 0.000 0.220 159 A C 2.119 179.818 177.584 0.192 0.000 1.171 159 A CA 2.613 54.783 52.037 0.221 0.000 0.640 159 A CB -1.829 17.301 19.000 0.218 0.000 0.811 159 A HN 1.023 nan 8.150 nan 0.000 0.451 160 T N -0.665 114.022 114.554 0.221 0.000 2.759 160 T HA -0.198 4.152 4.350 0.001 0.000 0.269 160 T C 1.534 176.315 174.700 0.135 0.000 1.042 160 T CA 1.860 64.057 62.100 0.161 0.000 1.140 160 T CB -0.535 68.411 68.868 0.131 0.000 0.864 160 T HN 0.400 nan 8.240 nan 0.000 0.455 161 D N 0.435 120.934 120.400 0.165 0.000 2.264 161 D HA 0.074 4.714 4.640 0.001 0.000 0.208 161 D C 1.115 177.470 176.300 0.092 0.000 0.966 161 D CA 1.183 55.262 54.000 0.132 0.000 0.864 161 D CB -0.165 40.730 40.800 0.158 0.000 0.933 161 D HN 0.582 nan 8.370 nan 0.000 0.499 162 V N -3.274 116.693 119.914 0.088 0.000 3.001 162 V HA 0.338 4.459 4.120 0.001 0.000 0.314 162 V C 1.445 177.566 176.094 0.045 0.000 1.099 162 V CA -0.963 61.373 62.300 0.060 0.000 0.989 162 V CB 1.809 33.671 31.823 0.064 0.000 1.040 162 V HN -0.220 nan 8.190 nan 0.000 0.434 163 V N 1.164 121.088 119.914 0.016 0.000 2.261 163 V HA -0.021 4.099 4.120 0.001 0.000 0.246 163 V C 1.289 177.383 176.094 -0.000 0.000 1.047 163 V CA 1.695 63.992 62.300 -0.005 0.000 1.015 163 V CB -0.861 30.939 31.823 -0.039 0.000 0.642 163 V HN 0.930 nan 8.190 nan 0.000 0.446 164 R N -0.541 119.958 120.500 -0.002 0.000 2.664 164 R HA 0.595 4.935 4.340 0.001 0.000 0.286 164 R C 0.214 176.598 176.300 0.139 0.000 0.967 164 R CA 0.103 56.237 56.100 0.056 0.000 0.933 164 R CB 1.664 31.930 30.300 -0.058 0.000 1.146 164 R HN 0.335 nan 8.270 nan 0.000 0.468 165 G N 1.072 109.978 108.800 0.176 0.000 2.695 165 G HA2 0.297 4.257 3.960 0.001 0.000 0.213 165 G HA3 0.297 4.257 3.960 0.001 0.000 0.213 165 G C -0.509 174.491 174.900 0.167 0.000 1.406 165 G CA -0.871 44.318 45.100 0.150 0.000 1.049 165 G HN 0.369 nan 8.290 nan 0.000 0.573 166 R N 0.805 121.348 120.500 0.073 0.000 2.698 166 R HA 0.146 4.486 4.340 0.001 0.000 0.266 166 R C -1.518 174.717 176.300 -0.109 0.000 1.026 166 R CA -0.550 55.543 56.100 -0.012 0.000 1.102 166 R CB 0.692 30.974 30.300 -0.029 0.000 0.978 166 R HN 0.292 nan 8.270 nan 0.000 0.436 167 P HA -0.011 nan 4.420 nan 0.000 0.257 167 P C -0.512 176.621 177.300 -0.277 0.000 1.281 167 P CA 0.184 63.113 63.100 -0.284 0.000 0.826 167 P CB 0.298 31.793 31.700 -0.343 0.000 1.237 168 F N 2.385 122.327 119.950 -0.013 0.000 2.496 168 F HA 0.134 4.661 4.527 0.001 0.000 0.344 168 F C -0.453 175.345 175.800 -0.003 0.000 1.155 168 F CA -2.034 55.961 58.000 -0.009 0.000 1.302 168 F CB 0.010 39.005 39.000 -0.007 0.000 1.159 168 F HN -0.121 nan 8.300 nan 0.000 0.595 169 P HA -0.067 nan 4.420 nan 0.000 0.229 169 P C -0.231 177.128 177.300 0.099 0.000 1.160 169 P CA 0.597 63.768 63.100 0.119 0.000 0.777 169 P CB -0.087 31.670 31.700 0.095 0.000 0.814 173 L N 0.346 121.595 121.223 0.042 0.000 2.017 173 L HA -0.143 4.197 4.340 0.001 0.000 0.208 173 L C 2.450 179.341 176.870 0.035 0.000 1.073 173 L CA 2.072 56.934 54.840 0.036 0.000 0.745 173 L CB -0.441 41.636 42.059 0.030 0.000 0.894 173 L HN 0.461 nan 8.230 nan 0.000 0.432 174 K N 0.040 120.462 120.400 0.038 0.000 2.074 174 K HA -0.165 4.155 4.320 0.001 0.000 0.209 174 K C 1.909 178.533 176.600 0.041 0.000 1.048 174 K CA 1.381 57.692 56.287 0.039 0.000 0.926 174 K CB -0.206 32.322 32.500 0.045 0.000 0.713 174 K HN 0.051 nan 8.250 nan 0.000 0.444 175 V N 0.543 120.481 119.914 0.040 0.000 2.343 175 V HA -0.241 3.880 4.120 0.001 0.000 0.247 175 V C 2.252 178.373 176.094 0.046 0.000 1.051 175 V CA 1.937 64.262 62.300 0.042 0.000 1.036 175 V CB -0.768 31.078 31.823 0.039 0.000 0.654 175 V HN 0.460 nan 8.190 nan 0.000 0.451 176 A N -0.224 122.623 122.820 0.045 0.000 1.877 176 A HA -0.159 4.161 4.320 0.001 0.000 0.216 176 A C 2.248 179.856 177.584 0.040 0.000 1.186 176 A CA 1.783 53.848 52.037 0.046 0.000 0.620 176 A CB -0.563 18.464 19.000 0.045 0.000 0.822 176 A HN 0.472 nan 8.150 nan 0.000 0.443 177 L N -0.615 120.628 121.223 0.034 0.000 1.990 177 L HA -0.261 4.079 4.340 0.001 0.000 0.213 177 L C 2.711 179.601 176.870 0.034 0.000 1.072 177 L CA 2.008 56.865 54.840 0.030 0.000 0.755 177 L CB -0.518 41.557 42.059 0.027 0.000 0.889 177 L HN 0.489 nan 8.230 nan 0.000 0.432 178 E N -0.283 119.940 120.200 0.039 0.000 2.110 178 E HA -0.221 4.130 4.350 0.001 0.000 0.193 178 E C 2.259 178.885 176.600 0.044 0.000 0.988 178 E CA 1.064 57.490 56.400 0.042 0.000 0.804 178 E CB -0.105 29.624 29.700 0.049 0.000 0.745 178 E HN 0.487 nan 8.360 nan 0.000 0.458 179 L N 0.427 121.678 121.223 0.047 0.000 2.291 179 L HA -0.046 4.294 4.340 0.001 0.000 0.214 179 L C 0.051 176.947 176.870 0.042 0.000 1.120 179 L CA 0.425 55.294 54.840 0.049 0.000 0.799 179 L CB -0.297 41.796 42.059 0.057 0.000 0.925 179 L HN 0.106 nan 8.230 nan 0.000 0.446 180 E N 0.213 120.435 120.200 0.038 0.000 2.260 180 E HA -0.152 4.198 4.350 0.001 0.000 0.204 180 E C -0.300 176.322 176.600 0.037 0.000 1.319 180 E CA 0.160 56.580 56.400 0.033 0.000 0.679 180 E CB -1.415 28.302 29.700 0.028 0.000 1.158 180 E HN 0.332 nan 8.360 nan 0.000 0.376 181 V N -1.771 118.169 119.914 0.043 0.000 2.834 181 V HA 0.590 4.710 4.120 0.001 0.000 0.301 181 V C 1.524 177.650 176.094 0.053 0.000 1.066 181 V CA 0.426 62.759 62.300 0.055 0.000 1.052 181 V CB 1.857 33.721 31.823 0.070 0.000 1.021 181 V HN 0.320 nan 8.190 nan 0.000 0.480 182 G N 1.031 109.873 108.800 0.071 0.000 2.464 182 G HA2 0.002 3.962 3.960 0.001 0.000 0.217 182 G HA3 0.002 3.962 3.960 0.001 0.000 0.217 182 G C 0.615 175.579 174.900 0.107 0.000 1.138 182 G CA 0.723 45.868 45.100 0.076 0.000 0.793 182 G HN 0.970 nan 8.290 nan 0.000 0.539 183 H N -0.895 118.200 119.070 0.041 0.000 3.026 183 H HA 0.180 4.736 4.556 0.001 0.000 0.352 183 H C 1.100 176.459 175.328 0.052 0.000 1.090 183 H CA -0.105 55.970 56.048 0.045 0.000 1.268 183 H CB 2.122 31.919 29.762 0.057 0.000 1.816 183 H HN -0.018 nan 8.280 nan 0.000 0.518 184 V N 1.987 122.003 119.914 0.170 0.000 2.392 184 V HA -0.184 3.936 4.120 0.001 0.000 0.249 184 V C 1.391 177.626 176.094 0.235 0.000 1.059 184 V CA 1.936 64.337 62.300 0.167 0.000 1.051 184 V CB -0.286 31.573 31.823 0.061 0.000 0.658 184 V HN 0.540 nan 8.190 nan 0.000 0.455 185 N N 1.819 120.769 118.700 0.416 0.000 2.573 185 N HA 0.007 4.748 4.740 0.001 0.000 0.187 185 N C 1.585 177.230 175.510 0.226 0.000 1.107 185 N CA 1.377 54.497 53.050 0.117 0.000 0.918 185 N CB -0.321 38.133 38.487 -0.054 0.000 0.966 185 N HN 0.703 nan 8.380 nan 0.000 0.448 186 G N -1.024 107.916 108.800 0.234 0.000 3.141 186 G HA2 0.081 4.041 3.960 0.001 0.000 0.218 186 G HA3 0.081 4.041 3.960 0.001 0.000 0.218 186 G C 0.083 175.113 174.900 0.215 0.000 1.170 186 G CA -0.159 45.071 45.100 0.217 0.000 0.769 186 G HN 0.204 nan 8.290 nan 0.000 0.546 187 C N 0.342 119.784 119.300 0.237 0.000 2.391 187 C HA 0.666 5.127 4.460 0.001 0.000 0.339 187 C C 0.103 175.247 174.990 0.257 0.000 1.205 187 C CA -0.945 58.190 59.018 0.194 0.000 1.937 187 C CB 0.999 28.822 27.740 0.138 0.000 2.341 187 C HN 0.245 nan 8.230 nan 0.000 0.516 188 I N 2.677 123.359 120.570 0.186 0.000 2.355 188 I HA 0.296 4.466 4.170 0.001 0.000 0.288 188 I C -0.125 176.061 176.117 0.116 0.000 0.999 188 I CA -0.349 61.061 61.300 0.183 0.000 1.163 188 I CB 1.137 39.197 38.000 0.101 0.000 1.316 188 I HN 0.492 nan 8.210 nan 0.000 0.454 189 K N 5.884 126.355 120.400 0.118 0.000 2.205 189 K HA 0.548 4.868 4.320 0.001 0.000 0.279 189 K C -1.179 175.438 176.600 0.029 0.000 1.027 189 K CA -0.244 56.079 56.287 0.059 0.000 0.932 189 K CB 1.162 33.696 32.500 0.057 0.000 1.032 189 K HN 0.368 nan 8.250 nan 0.000 0.466 190 V N 4.199 124.091 119.914 -0.037 0.000 2.540 190 V HA 0.530 4.651 4.120 0.001 0.000 0.302 190 V C -0.763 175.255 176.094 -0.126 0.000 1.035 190 V CA -0.793 61.453 62.300 -0.090 0.000 0.873 190 V CB 1.820 33.550 31.823 -0.156 0.000 0.992 190 V HN 0.871 nan 8.190 nan 0.000 0.428 191 D N 1.627 121.951 120.400 -0.125 0.000 2.648 191 D HA 0.250 4.890 4.640 0.001 0.000 0.244 191 D C -0.827 175.384 176.300 -0.148 0.000 1.244 191 D CA -0.255 53.666 54.000 -0.132 0.000 0.772 191 D CB 2.795 43.540 40.800 -0.091 0.000 1.379 191 D HN 0.681 nan 8.370 nan 0.000 0.428 192 D N -0.625 119.684 120.400 -0.151 0.000 2.395 192 D HA 0.038 4.678 4.640 0.001 0.000 0.213 192 D C 0.346 176.568 176.300 -0.129 0.000 1.110 192 D CA 0.049 53.953 54.000 -0.160 0.000 0.835 192 D CB 0.236 40.925 40.800 -0.186 0.000 0.965 192 D HN 0.273 nan 8.370 nan 0.000 0.505 193 T N -2.381 112.108 114.554 -0.109 0.000 2.887 193 T HA 0.386 4.736 4.350 0.001 0.000 0.288 193 T C 1.023 175.665 174.700 -0.096 0.000 1.021 193 T CA -0.772 61.271 62.100 -0.095 0.000 1.000 193 T CB 1.771 70.591 68.868 -0.078 0.000 1.034 193 T HN -0.227 nan 8.240 nan 0.000 0.467 194 L N 2.122 123.287 121.223 -0.097 0.000 2.013 194 L HA 0.117 4.457 4.340 0.001 0.000 0.212 194 L C -0.656 176.154 176.870 -0.099 0.000 1.073 194 L CA 1.749 56.530 54.840 -0.098 0.000 0.753 194 L CB -1.843 40.158 42.059 -0.098 0.000 0.890 194 L HN 0.591 nan 8.230 nan 0.000 0.432 195 P HA -0.067 nan 4.420 nan 0.000 0.221 195 P C 1.603 178.851 177.300 -0.086 0.000 1.150 195 P CA 1.439 64.474 63.100 -0.109 0.000 0.800 195 P CB -0.142 31.492 31.700 -0.111 0.000 0.787 196 G N 0.048 108.805 108.800 -0.072 0.000 2.394 196 G HA2 -0.187 3.774 3.960 0.001 0.000 0.215 196 G HA3 -0.187 3.774 3.960 0.001 0.000 0.215 196 G C 1.408 176.279 174.900 -0.048 0.000 1.165 196 G CA 0.372 45.439 45.100 -0.055 0.000 0.784 196 G HN 0.105 nan 8.290 nan 0.000 0.535 197 I N 1.320 121.854 120.570 -0.059 0.000 2.127 197 I HA -0.178 3.992 4.170 0.001 0.000 0.241 197 I C 2.508 178.600 176.117 -0.042 0.000 1.075 197 I CA 1.588 62.861 61.300 -0.046 0.000 1.334 197 I CB -1.213 36.747 38.000 -0.067 0.000 1.040 197 I HN 0.376 nan 8.210 nan 0.000 0.405 198 E N 0.903 121.064 120.200 -0.066 0.000 2.118 198 E HA -0.284 4.067 4.350 0.001 0.000 0.195 198 E C 2.164 178.733 176.600 -0.051 0.000 0.992 198 E CA 1.504 57.861 56.400 -0.072 0.000 0.804 198 E CB -0.068 29.566 29.700 -0.110 0.000 0.741 198 E HN 0.504 nan 8.360 nan 0.000 0.458 199 E N -0.470 119.703 120.200 -0.044 0.000 2.058 199 E HA -0.192 4.158 4.350 0.001 0.000 0.194 199 E C 2.010 178.618 176.600 0.014 0.000 0.997 199 E CA 1.355 57.749 56.400 -0.009 0.000 0.801 199 E CB -0.346 29.354 29.700 -0.001 0.000 0.746 199 E HN 0.375 nan 8.360 nan 0.000 0.450 200 G N 1.333 110.142 108.800 0.016 0.000 2.421 200 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 200 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 200 G C 1.638 176.563 174.900 0.041 0.000 1.171 200 G CA 0.856 45.981 45.100 0.041 0.000 0.775 200 G HN 0.223 nan 8.290 nan 0.000 0.543 201 L N -0.318 120.922 121.223 0.029 0.000 2.042 201 L HA -0.072 4.269 4.340 0.001 0.000 0.210 201 L C 3.058 179.931 176.870 0.005 0.000 1.076 201 L CA 1.167 56.018 54.840 0.018 0.000 0.749 201 L CB -0.321 41.729 42.059 -0.015 0.000 0.893 201 L HN 0.142 nan 8.230 nan 0.000 0.432 202 R N -0.254 120.250 120.500 0.008 0.000 2.236 202 R HA 0.050 4.390 4.340 0.001 0.000 0.208 202 R C 1.869 178.186 176.300 0.027 0.000 1.036 202 R CA 0.730 56.842 56.100 0.019 0.000 1.001 202 R CB -0.112 30.210 30.300 0.037 0.000 0.896 202 R HN 0.277 nan 8.270 nan 0.000 0.464 203 A N 0.857 123.693 122.820 0.026 0.000 2.307 203 A HA 0.346 4.667 4.320 0.001 0.000 0.218 203 A C 0.806 178.399 177.584 0.015 0.000 1.228 203 A CA 0.471 52.524 52.037 0.028 0.000 0.857 203 A CB -0.156 18.867 19.000 0.037 0.000 0.897 203 A HN 0.367 nan 8.150 nan 0.000 0.495 207 T N -1.120 113.817 114.554 0.638 0.000 2.861 207 T HA 0.821 5.171 4.350 0.001 0.000 0.287 207 T C -1.515 173.395 174.700 0.351 0.000 1.003 207 T CA -0.812 61.517 62.100 0.382 0.000 0.977 207 T CB 1.631 70.651 68.868 0.253 0.000 0.996 207 T HN 0.332 nan 8.240 nan 0.000 0.448 208 V N 2.251 122.272 119.914 0.178 0.000 2.448 208 V HA 0.770 4.890 4.120 0.001 0.000 0.295 208 V C 0.899 176.985 176.094 -0.012 0.000 1.025 208 V CA -0.705 61.662 62.300 0.112 0.000 0.859 208 V CB 1.670 33.518 31.823 0.041 0.000 0.988 208 V HN 1.245 nan 8.190 nan 0.000 0.431 209 G N 2.947 111.702 108.800 -0.075 0.000 2.377 209 G HA2 0.586 4.547 3.960 0.001 0.000 0.299 209 G HA3 0.586 4.547 3.960 0.001 0.000 0.299 209 G C -0.472 174.325 174.900 -0.171 0.000 1.150 209 G CA -0.405 44.600 45.100 -0.159 0.000 0.847 209 G HN 0.952 nan 8.290 nan 0.000 0.501 210 V N 0.775 120.576 119.914 -0.189 0.000 2.417 210 V HA 0.623 4.743 4.120 0.001 0.000 0.291 210 V C 0.775 176.732 176.094 -0.227 0.000 1.024 210 V CA 0.058 62.232 62.300 -0.210 0.000 0.861 210 V CB 1.018 32.693 31.823 -0.247 0.000 0.985 210 V HN 0.851 nan 8.190 nan 0.000 0.436 211 S N 1.768 117.339 115.700 -0.214 0.000 2.460 211 S HA -0.025 4.445 4.470 0.001 0.000 0.226 211 S C 1.435 175.878 174.600 -0.262 0.000 1.057 211 S CA 1.081 59.169 58.200 -0.187 0.000 0.948 211 S CB -0.293 62.841 63.200 -0.110 0.000 0.822 211 S HN 0.764 nan 8.310 nan 0.000 0.512 212 C N 2.535 121.606 119.300 -0.380 0.000 2.551 212 C HA 0.357 4.817 4.460 0.001 0.000 0.277 212 C C 2.905 177.325 174.990 -0.950 0.000 1.349 212 C CA 0.390 58.982 59.018 -0.710 0.000 1.750 212 C CB -0.688 26.559 27.740 -0.822 0.000 2.058 212 C HN 0.779 nan 8.230 nan 0.000 0.518 213 S N -0.034 115.147 115.700 -0.865 0.000 2.556 213 S HA 0.389 4.860 4.470 0.001 0.000 0.216 213 S C 0.707 174.772 174.600 -0.891 0.000 0.970 213 S CA 0.482 57.883 58.200 -1.332 0.000 0.912 213 S CB 0.102 62.637 63.200 -1.109 0.000 0.790 213 S HN 0.573 nan 8.310 nan 0.000 0.504 214 G N 1.535 110.004 108.800 -0.552 0.000 3.252 214 G HA2 0.327 4.288 3.960 0.001 0.000 0.181 214 G HA3 0.327 4.288 3.960 0.001 0.000 0.181 214 G C 0.272 175.032 174.900 -0.234 0.000 1.187 214 G CA -0.460 44.431 45.100 -0.349 0.000 0.886 214 G HN 0.195 nan 8.290 nan 0.000 0.615 215 N N -0.076 118.532 118.700 -0.154 0.000 2.289 215 N HA -0.088 4.653 4.740 0.001 0.000 0.184 215 N C 1.848 177.322 175.510 -0.060 0.000 1.016 215 N CA 1.322 54.319 53.050 -0.088 0.000 0.872 215 N CB 0.154 38.604 38.487 -0.061 0.000 0.973 215 N HN 0.364 nan 8.380 nan 0.000 0.433 216 E N -0.611 119.543 120.200 -0.076 0.000 2.208 216 E HA -0.046 4.304 4.350 0.001 0.000 0.193 216 E C 1.657 178.288 176.600 0.050 0.000 0.988 216 E CA 0.531 56.928 56.400 -0.006 0.000 0.828 216 E CB 0.087 29.768 29.700 -0.031 0.000 0.763 216 E HN 0.267 nan 8.360 nan 0.000 0.478 217 V N -0.726 119.150 119.914 -0.064 0.000 2.599 217 V HA 0.154 4.274 4.120 0.001 0.000 0.237 217 V C 1.516 177.540 176.094 -0.116 0.000 1.081 217 V CA 1.113 63.338 62.300 -0.125 0.000 1.107 217 V CB -0.147 31.505 31.823 -0.285 0.000 0.808 217 V HN 0.368 nan 8.190 nan 0.000 0.486 218 G N 0.611 109.339 108.800 -0.121 0.000 2.132 218 G HA2 -0.211 3.749 3.960 0.001 0.000 0.234 218 G HA3 -0.211 3.749 3.960 0.001 0.000 0.234 218 G C -0.101 174.791 174.900 -0.014 0.000 0.989 218 G CA 0.265 45.330 45.100 -0.058 0.000 0.676 218 G HN 0.380 nan 8.290 nan 0.000 0.522 219 L N 1.322 122.546 121.223 0.001 0.000 2.325 219 L HA 0.495 4.835 4.340 0.001 0.000 0.278 219 L C 0.666 177.675 176.870 0.232 0.000 1.023 219 L CA -1.126 53.781 54.840 0.111 0.000 0.811 219 L CB 1.156 43.299 42.059 0.139 0.000 1.249 219 L HN 0.359 nan 8.230 nan 0.000 0.431 220 D N 1.788 122.317 120.400 0.215 0.000 2.384 220 D HA 0.036 4.676 4.640 0.001 0.000 0.244 220 D C 0.910 177.294 176.300 0.140 0.000 1.251 220 D CA -0.229 53.914 54.000 0.238 0.000 0.961 220 D CB 0.739 41.631 40.800 0.153 0.000 1.116 220 D HN 0.361 nan 8.370 nan 0.000 0.484 221 R N -0.409 119.986 120.500 -0.175 0.000 2.091 221 R HA -0.188 4.153 4.340 0.001 0.000 0.238 221 R C 2.144 178.361 176.300 -0.139 0.000 1.136 221 R CA 1.870 57.639 56.100 -0.551 0.000 0.959 221 R CB -0.299 29.656 30.300 -0.576 0.000 0.856 221 R HN 0.725 nan 8.270 nan 0.000 0.437 222 E N 0.703 120.875 120.200 -0.047 0.000 2.051 222 E HA -0.208 4.142 4.350 0.001 0.000 0.192 222 E C 1.154 177.781 176.600 0.045 0.000 0.991 222 E CA 1.759 58.161 56.400 0.003 0.000 0.799 222 E CB 0.075 29.785 29.700 0.017 0.000 0.748 222 E HN 0.205 nan 8.360 nan 0.000 0.449 223 D N -0.117 120.335 120.400 0.087 0.000 2.183 223 D HA -0.153 4.487 4.640 0.001 0.000 0.203 223 D C 1.351 177.739 176.300 0.147 0.000 0.969 223 D CA 0.597 54.663 54.000 0.109 0.000 0.842 223 D CB -0.469 40.408 40.800 0.128 0.000 0.957 223 D HN 0.425 nan 8.370 nan 0.000 0.484 224 W N 1.562 122.858 121.300 -0.007 0.000 2.379 224 W HA -0.164 4.497 4.660 0.000 0.000 0.307 224 W C 1.635 178.154 176.519 0.000 0.000 1.200 224 W CA 0.860 58.212 57.345 0.012 0.000 1.297 224 W CB 0.091 29.599 29.460 0.080 0.000 1.140 224 W HN -0.029 nan 8.180 nan 0.000 0.507 225 Q N 0.566 120.396 119.800 0.050 0.000 2.077 225 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 225 Q C 2.371 178.313 176.000 -0.097 0.000 0.989 225 Q CA 2.066 57.841 55.803 -0.046 0.000 0.853 225 Q CB -1.223 27.512 28.738 -0.005 0.000 0.907 225 Q HN 0.364 nan 8.270 nan 0.000 0.418 226 A N 0.864 123.652 122.820 -0.055 0.000 2.070 226 A HA -0.043 4.277 4.320 0.001 0.000 0.220 226 A C 1.395 178.935 177.584 -0.073 0.000 1.159 226 A CA 0.407 52.418 52.037 -0.044 0.000 0.656 226 A CB -0.514 18.482 19.000 -0.006 0.000 0.800 226 A HN 0.231 nan 8.150 nan 0.000 0.453 227 L N 0.797 121.940 121.223 -0.135 0.000 2.473 227 L HA 0.183 4.524 4.340 0.001 0.000 0.268 227 L C 1.139 177.906 176.870 -0.171 0.000 1.215 227 L CA -0.229 54.520 54.840 -0.152 0.000 0.823 227 L CB 0.718 42.634 42.059 -0.238 0.000 1.099 227 L HN 0.438 nan 8.230 nan 0.000 0.483 228 S N -0.090 115.537 115.700 -0.121 0.000 2.707 228 S HA 0.209 4.679 4.470 0.001 0.000 0.276 228 S C 1.017 175.543 174.600 -0.123 0.000 1.179 228 S CA -0.547 57.592 58.200 -0.103 0.000 0.992 228 S CB 1.540 64.704 63.200 -0.060 0.000 1.030 228 S HN 0.561 nan 8.310 nan 0.000 0.554 229 S N 1.073 116.722 115.700 -0.085 0.000 2.374 229 S HA -0.141 4.329 4.470 0.001 0.000 0.227 229 S C 1.331 175.904 174.600 -0.046 0.000 1.037 229 S CA 1.693 59.854 58.200 -0.065 0.000 1.024 229 S CB -0.680 62.503 63.200 -0.028 0.000 0.861 229 S HN 0.776 nan 8.310 nan 0.000 0.456 230 D N 0.831 121.209 120.400 -0.037 0.000 2.149 230 D HA -0.048 4.592 4.640 0.001 0.000 0.201 230 D C 1.894 178.178 176.300 -0.028 0.000 0.972 230 D CA 0.771 54.758 54.000 -0.022 0.000 0.835 230 D CB -0.254 40.533 40.800 -0.022 0.000 0.966 230 D HN 0.495 nan 8.370 nan 0.000 0.476 231 E N 0.903 121.076 120.200 -0.045 0.000 2.047 231 E HA -0.156 4.194 4.350 0.001 0.000 0.191 231 E C 2.244 178.864 176.600 0.033 0.000 0.987 231 E CA 0.810 57.190 56.400 -0.033 0.000 0.799 231 E CB 0.031 29.717 29.700 -0.023 0.000 0.752 231 E HN 0.302 nan 8.360 nan 0.000 0.449 232 Q N 0.268 120.013 119.800 -0.093 0.000 2.061 232 Q HA -0.264 4.076 4.340 0.001 0.000 0.204 232 Q C 2.285 178.373 176.000 0.145 0.000 0.984 232 Q CA 1.520 57.223 55.803 -0.167 0.000 0.846 232 Q CB -0.162 28.286 28.738 -0.482 0.000 0.902 232 Q HN 0.097 nan 8.270 nan 0.000 0.421 233 Q N 0.544 120.395 119.800 0.085 0.000 2.135 233 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 233 Q C 2.032 178.112 176.000 0.134 0.000 0.981 233 Q CA 1.980 57.855 55.803 0.119 0.000 0.856 233 Q CB -0.549 28.230 28.738 0.068 0.000 0.902 233 Q HN 0.226 nan 8.270 nan 0.000 0.425 234 S N -1.368 114.382 115.700 0.083 0.000 2.356 234 S HA -0.148 4.322 4.470 0.001 0.000 0.223 234 S C 1.668 176.328 174.600 0.101 0.000 1.032 234 S CA 1.174 59.394 58.200 0.034 0.000 1.005 234 S CB -0.459 62.688 63.200 -0.088 0.000 0.867 234 S HN 0.569 nan 8.310 nan 0.000 0.449 235 Y N 1.811 122.202 120.300 0.152 0.000 2.145 235 Y HA -0.058 4.492 4.550 0.000 0.000 0.286 235 Y C 2.672 178.716 175.900 0.240 0.000 1.145 235 Y CA 1.851 60.084 58.100 0.222 0.000 1.148 235 Y CB -0.613 38.050 38.460 0.339 0.000 0.981 235 Y HN 0.235 nan 8.280 nan 0.000 0.507 236 R N 0.071 120.835 120.500 0.441 0.000 2.094 236 R HA -0.243 4.097 4.340 0.001 0.000 0.239 236 R C 2.183 178.605 176.300 0.204 0.000 1.137 236 R CA 2.004 58.282 56.100 0.297 0.000 0.943 236 R CB -0.256 30.219 30.300 0.291 0.000 0.850 236 R HN 0.329 nan 8.270 nan 0.000 0.433 237 Q N -0.604 119.313 119.800 0.195 0.000 2.084 237 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 237 Q C 2.023 178.113 176.000 0.150 0.000 0.978 237 Q CA 1.916 57.811 55.803 0.154 0.000 0.844 237 Q CB -0.374 28.441 28.738 0.129 0.000 0.898 237 Q HN 0.589 nan 8.270 nan 0.000 0.426 238 H N 0.528 119.652 119.070 0.091 0.000 2.353 238 H HA -0.050 4.506 4.556 0.001 0.000 0.300 238 H C 1.818 177.186 175.328 0.066 0.000 1.090 238 H CA 1.992 58.082 56.048 0.071 0.000 1.327 238 H CB -0.012 29.789 29.762 0.064 0.000 1.383 238 H HN 0.232 nan 8.280 nan 0.000 0.508 239 A N 0.819 123.683 122.820 0.073 0.000 1.858 239 A HA -0.197 4.123 4.320 0.001 0.000 0.216 239 A C 2.260 179.784 177.584 -0.100 0.000 1.190 239 A CA 1.822 53.844 52.037 -0.024 0.000 0.617 239 A CB -0.611 18.411 19.000 0.038 0.000 0.827 239 A HN 0.680 nan 8.150 nan 0.000 0.443 240 E N -0.849 119.323 120.200 -0.046 0.000 2.097 240 E HA -0.303 4.047 4.350 0.001 0.000 0.196 240 E C 2.236 178.835 176.600 -0.002 0.000 1.000 240 E CA 1.587 57.934 56.400 -0.088 0.000 0.804 240 E CB -0.161 29.602 29.700 0.106 0.000 0.740 240 E HN 0.774 nan 8.360 nan 0.000 0.454 241 Q N 1.393 121.215 119.800 0.036 0.000 2.119 241 Q HA -0.123 4.218 4.340 0.001 0.000 0.201 241 Q C 1.875 177.856 176.000 -0.033 0.000 0.972 241 Q CA 1.480 57.316 55.803 0.055 0.000 0.847 241 Q CB -0.046 28.703 28.738 0.019 0.000 0.903 241 Q HN 0.106 nan 8.270 nan 0.000 0.433 242 R N -0.136 120.271 120.500 -0.154 0.000 2.075 242 R HA -0.029 4.311 4.340 0.001 0.000 0.232 242 R C 2.419 178.651 176.300 -0.114 0.000 1.126 242 R CA 1.500 57.507 56.100 -0.155 0.000 0.963 242 R CB -0.455 29.718 30.300 -0.211 0.000 0.858 242 R HN 0.327 nan 8.270 nan 0.000 0.435 243 L N -0.509 120.621 121.223 -0.155 0.000 2.044 243 L HA -0.107 4.233 4.340 0.001 0.000 0.205 243 L C 2.251 179.033 176.870 -0.147 0.000 1.075 243 L CA 1.023 55.747 54.840 -0.194 0.000 0.747 243 L CB -0.431 41.447 42.059 -0.301 0.000 0.903 243 L HN 0.002 nan 8.230 nan 0.000 0.435 244 F N 0.579 120.486 119.950 -0.072 0.000 2.161 244 F HA -0.221 4.307 4.527 0.001 0.000 0.300 244 F C 2.373 178.120 175.800 -0.089 0.000 1.089 244 F CA 1.215 59.169 58.000 -0.077 0.000 1.282 244 F CB -0.653 38.309 39.000 -0.063 0.000 1.010 244 F HN 0.190 nan 8.300 nan 0.000 0.485 245 N N -0.493 118.265 118.700 0.096 0.000 2.412 245 N HA 0.067 4.808 4.740 0.001 0.000 0.184 245 N C 1.801 177.298 175.510 -0.022 0.000 1.101 245 N CA 0.760 53.823 53.050 0.022 0.000 0.881 245 N CB 0.042 38.530 38.487 0.003 0.000 0.969 245 N HN 0.212 nan 8.380 nan 0.000 0.459 246 A N 0.285 123.082 122.820 -0.039 0.000 2.123 246 A HA 0.312 4.633 4.320 0.001 0.000 0.214 246 A C 1.544 179.085 177.584 -0.071 0.000 1.152 246 A CA 1.199 53.197 52.037 -0.064 0.000 0.728 246 A CB -0.011 18.940 19.000 -0.082 0.000 0.814 246 A HN 0.296 nan 8.150 nan 0.000 0.464 247 G N -2.349 106.414 108.800 -0.062 0.000 2.183 247 G HA2 0.218 4.178 3.960 0.001 0.000 0.168 247 G HA3 0.218 4.178 3.960 0.001 0.000 0.168 247 G C 0.343 175.139 174.900 -0.174 0.000 1.008 247 G CA 0.003 45.033 45.100 -0.116 0.000 0.677 247 G HN 1.463 nan 8.290 nan 0.000 0.498 248 A N -0.007 122.763 122.820 -0.084 0.000 2.567 248 A HA 0.475 4.795 4.320 0.001 0.000 0.240 248 A C 1.068 178.658 177.584 0.010 0.000 1.053 248 A CA 1.374 53.377 52.037 -0.056 0.000 0.755 248 A CB -0.050 18.862 19.000 -0.148 0.000 0.978 248 A HN 0.624 nan 8.150 nan 0.000 0.507 249 H N 0.790 119.959 119.070 0.164 0.000 2.428 249 H HA 0.094 4.650 4.556 0.001 0.000 0.296 249 H C -0.555 174.718 175.328 -0.091 0.000 1.062 249 H CA 2.190 58.293 56.048 0.092 0.000 1.350 249 H CB -0.015 29.917 29.762 0.283 0.000 1.403 249 H HN 0.730 nan 8.280 nan 0.000 0.533 250 Y N -1.418 119.066 120.300 0.307 0.000 2.562 250 Y HA 0.473 5.023 4.550 0.000 0.000 0.345 250 Y C -0.996 174.869 175.900 -0.057 0.000 1.045 250 Y CA -1.260 56.979 58.100 0.233 0.000 1.028 250 Y CB 2.067 40.612 38.460 0.142 0.000 1.297 250 Y HN -0.347 nan 8.280 nan 0.000 0.463 251 V N 4.410 124.336 119.914 0.020 0.000 2.577 251 V HA 0.594 4.714 4.120 0.001 0.000 0.303 251 V C -0.482 175.597 176.094 -0.025 0.000 1.042 251 V CA -0.724 61.439 62.300 -0.229 0.000 0.872 251 V CB 1.652 33.029 31.823 -0.743 0.000 0.998 251 V HN 0.658 nan 8.190 nan 0.000 0.423 252 I N -0.613 119.928 120.570 -0.049 0.000 3.108 252 I HA 0.690 4.860 4.170 0.001 0.000 0.312 252 I C 0.364 176.444 176.117 -0.062 0.000 1.095 252 I CA -0.786 60.504 61.300 -0.018 0.000 1.000 252 I CB 2.242 40.230 38.000 -0.019 0.000 1.229 252 I HN 0.313 nan 8.210 nan 0.000 0.454 253 D N 1.356 121.734 120.400 -0.036 0.000 2.144 253 D HA -0.020 4.621 4.640 0.001 0.000 0.200 253 D C 0.706 176.909 176.300 -0.161 0.000 0.978 253 D CA 1.907 55.863 54.000 -0.073 0.000 0.833 253 D CB 0.143 40.949 40.800 0.010 0.000 0.961 253 D HN 0.740 nan 8.370 nan 0.000 0.470 254 S N -2.107 113.518 115.700 -0.124 0.000 2.627 254 S HA 0.166 4.636 4.470 0.001 0.000 0.268 254 S C 0.640 175.168 174.600 -0.119 0.000 1.130 254 S CA -0.253 57.850 58.200 -0.162 0.000 0.819 254 S CB 0.937 64.064 63.200 -0.122 0.000 1.100 254 S HN -0.018 nan 8.310 nan 0.000 0.465 255 V N -0.731 119.082 119.914 -0.168 0.000 3.026 255 V HA 0.212 4.333 4.120 0.001 0.000 0.265 255 V C 2.304 178.429 176.094 0.052 0.000 1.121 255 V CA 1.808 64.024 62.300 -0.141 0.000 1.142 255 V CB -1.750 29.815 31.823 -0.431 0.000 0.730 255 V HN 1.278 nan 8.190 nan 0.000 0.503 256 A N 0.360 123.217 122.820 0.061 0.000 2.172 256 A HA -0.092 4.228 4.320 0.001 0.000 0.216 256 A C 1.551 179.177 177.584 0.070 0.000 1.154 256 A CA 1.507 53.606 52.037 0.104 0.000 0.701 256 A CB -0.435 18.622 19.000 0.095 0.000 0.789 256 A HN 0.664 nan 8.150 nan 0.000 0.465 257 D N -0.684 119.738 120.400 0.036 0.000 2.501 257 D HA 0.221 4.862 4.640 0.001 0.000 0.226 257 D C 1.099 177.397 176.300 -0.003 0.000 1.198 257 D CA -0.113 53.899 54.000 0.020 0.000 0.830 257 D CB 0.395 41.206 40.800 0.018 0.000 1.014 257 D HN 0.367 nan 8.370 nan 0.000 0.496 258 L N 0.458 121.686 121.223 0.008 0.000 2.217 258 L HA -0.090 4.250 4.340 0.001 0.000 0.211 258 L C 2.278 179.119 176.870 -0.048 0.000 1.107 258 L CA 0.945 55.772 54.840 -0.022 0.000 0.783 258 L CB -0.058 42.017 42.059 0.027 0.000 0.919 258 L HN -0.038 nan 8.230 nan 0.000 0.442 259 E N -0.250 119.937 120.200 -0.022 0.000 2.086 259 E HA -0.289 4.061 4.350 0.001 0.000 0.200 259 E C 2.073 178.628 176.600 -0.074 0.000 1.012 259 E CA 2.200 58.577 56.400 -0.039 0.000 0.812 259 E CB -0.200 29.487 29.700 -0.022 0.000 0.743 259 E HN 0.599 nan 8.360 nan 0.000 0.453 260 T N -1.440 113.071 114.554 -0.072 0.000 2.951 260 T HA -0.042 4.308 4.350 0.001 0.000 0.268 260 T C 2.023 176.624 174.700 -0.165 0.000 1.073 260 T CA 0.770 62.821 62.100 -0.083 0.000 1.134 260 T CB -0.264 68.580 68.868 -0.039 0.000 0.884 260 T HN -0.047 nan 8.240 nan 0.000 0.479 261 V N 1.921 121.689 119.914 -0.244 0.000 2.358 261 V HA -0.099 4.022 4.120 0.001 0.000 0.246 261 V C 2.733 178.567 176.094 -0.432 0.000 1.047 261 V CA 1.103 63.099 62.300 -0.507 0.000 1.035 261 V CB -0.670 30.826 31.823 -0.546 0.000 0.658 261 V HN 0.417 nan 8.190 nan 0.000 0.452 262 I N 0.603 121.017 120.570 -0.260 0.000 2.127 262 I HA -0.235 3.935 4.170 0.001 0.000 0.241 262 I C 2.616 178.618 176.117 -0.192 0.000 1.075 262 I CA 2.171 63.348 61.300 -0.205 0.000 1.334 262 I CB -1.851 36.077 38.000 -0.120 0.000 1.040 262 I HN 0.342 nan 8.210 nan 0.000 0.405 263 T N 0.457 114.923 114.554 -0.147 0.000 2.624 263 T HA -0.282 4.069 4.350 0.001 0.000 0.268 263 T C 1.655 176.277 174.700 -0.130 0.000 1.041 263 T CA 2.235 64.266 62.100 -0.114 0.000 1.159 263 T CB -0.498 68.321 68.868 -0.081 0.000 0.863 263 T HN 0.317 nan 8.240 nan 0.000 0.434 264 D N 0.332 120.638 120.400 -0.157 0.000 2.097 264 D HA -0.080 4.561 4.640 0.001 0.000 0.195 264 D C 2.109 178.292 176.300 -0.196 0.000 0.989 264 D CA 0.711 54.638 54.000 -0.122 0.000 0.827 264 D CB -0.212 40.563 40.800 -0.041 0.000 0.966 264 D HN 0.174 nan 8.370 nan 0.000 0.456 265 V N 0.848 120.551 119.914 -0.351 0.000 2.343 265 V HA -0.236 3.885 4.120 0.001 0.000 0.247 265 V C 2.096 177.960 176.094 -0.383 0.000 1.051 265 V CA 1.591 63.551 62.300 -0.567 0.000 1.036 265 V CB -0.692 30.687 31.823 -0.740 0.000 0.654 265 V HN 0.269 nan 8.190 nan 0.000 0.451 266 N N 0.358 118.915 118.700 -0.239 0.000 2.094 266 N HA -0.222 4.519 4.740 0.001 0.000 0.191 266 N C 1.982 177.435 175.510 -0.095 0.000 1.023 266 N CA 1.796 54.765 53.050 -0.134 0.000 0.857 266 N CB -0.483 37.947 38.487 -0.096 0.000 1.013 266 N HN 0.489 nan 8.380 nan 0.000 0.426 267 R N 1.122 121.563 120.500 -0.098 0.000 2.092 267 R HA 0.047 4.387 4.340 0.001 0.000 0.231 267 R C 1.967 178.235 176.300 -0.052 0.000 1.119 267 R CA 0.921 56.986 56.100 -0.057 0.000 0.970 267 R CB 0.072 30.344 30.300 -0.047 0.000 0.864 267 R HN 0.196 nan 8.270 nan 0.000 0.440 268 R N 0.139 120.582 120.500 -0.096 0.000 2.092 268 R HA -0.038 4.302 4.340 0.001 0.000 0.231 268 R C 2.390 178.688 176.300 -0.004 0.000 1.119 268 R CA 1.192 57.254 56.100 -0.065 0.000 0.970 268 R CB -0.241 29.980 30.300 -0.131 0.000 0.864 268 R HN 0.239 nan 8.270 nan 0.000 0.440 269 L N 0.117 121.337 121.223 -0.004 0.000 2.072 269 L HA -0.076 4.264 4.340 0.001 0.000 0.205 269 L C 2.648 179.598 176.870 0.132 0.000 1.079 269 L CA 0.988 55.892 54.840 0.107 0.000 0.752 269 L CB -0.526 41.597 42.059 0.106 0.000 0.906 269 L HN 0.228 nan 8.230 nan 0.000 0.436 270 A N 1.104 123.973 122.820 0.082 0.000 1.986 270 A HA -0.226 4.094 4.320 0.001 0.000 0.220 270 A C 2.144 179.797 177.584 0.115 0.000 1.171 270 A CA 1.976 54.077 52.037 0.107 0.000 0.640 270 A CB -0.568 18.460 19.000 0.047 0.000 0.811 270 A HN 0.601 nan 8.150 nan 0.000 0.451 271 R N -1.668 118.850 120.500 0.029 0.000 2.427 271 R HA 0.401 4.741 4.340 0.001 0.000 0.262 271 R C 0.917 177.101 176.300 -0.193 0.000 0.943 271 R CA 0.596 56.678 56.100 -0.029 0.000 1.081 271 R CB -0.541 29.743 30.300 -0.028 0.000 1.166 271 R HN 0.767 nan 8.270 nan 0.000 0.534 272 G N 0.961 109.567 108.800 -0.323 0.000 2.137 272 G HA2 -0.288 3.673 3.960 0.001 0.000 0.237 272 G HA3 -0.288 3.673 3.960 0.001 0.000 0.237 272 G C -0.465 174.166 174.900 -0.450 0.000 1.002 272 G CA 0.009 44.554 45.100 -0.924 0.000 0.702 272 G HN 0.526 nan 8.290 nan 0.000 0.515 273 E N 0.095 120.220 120.200 -0.124 0.000 2.366 273 E HA 0.485 4.836 4.350 0.001 0.000 0.266 273 E C 0.402 177.085 176.600 0.138 0.000 1.051 273 E CA -0.028 56.393 56.400 0.035 0.000 0.884 273 E CB 0.815 30.614 29.700 0.165 0.000 1.006 273 E HN 0.337 nan 8.360 nan 0.000 0.417 274 K N 2.480 122.897 120.400 0.029 0.000 2.208 274 K HA 0.392 4.712 4.320 0.001 0.000 0.247 274 K C -2.301 173.989 176.600 -0.517 0.000 0.953 274 K CA -1.902 54.292 56.287 -0.156 0.000 0.837 274 K CB 1.153 33.579 32.500 -0.124 0.000 1.131 274 K HN 0.268 nan 8.250 nan 0.000 0.431 275 P HA 0.000 nan 4.420 nan 0.000 0.216 275 P CA 0.000 62.339 63.100 -1.268 0.000 0.800 275 P CB 0.000 30.998 31.700 -1.171 0.000 0.726