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 2czc_1_D DATA FIRST_RESID 2 DATA SEQUENCE KVKVGVNGYG TIGKRVAYAV TKQDDMELIG ITKTKPDFEA YRAKELGIPV DATA SEQUENCE YAASEEFIPR FEKEGFEVAG TLNDLLEKVD IIVDATPGGI GAKNKPLYEK DATA SEQUENCE AGVKAIFQGG EKADVAEVSF VAQANYEAAL GKNYVRVVSC NTTGLVRTLS DATA SEQUENCE AIREYADYVY AVMIRRAADP NDTKRGPINA IKPTVEVPSH HGPDVQTVIP DATA SEQUENCE INIETMAFVV PTTLMHVHSV MVELKKPLTK DDVIDIFENT TRVLLFEKEK DATA SEQUENCE GFDSTAQIIE FARDLHREWN NLYEIAVWKE SINIKGNRLF YIQAVHQESD DATA SEQUENCE VIPENIDAIR AMFELADKWD SIKKTNKSLG IL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.496 176.600 -0.173 0.000 0.988 2 K CA 0.000 56.218 56.287 -0.116 0.000 0.838 2 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 3 V N 3.348 123.113 119.914 -0.249 0.000 2.673 3 V HA 0.098 4.221 4.120 0.005 0.000 0.303 3 V C -0.467 175.477 176.094 -0.249 0.000 1.046 3 V CA 0.464 62.531 62.300 -0.388 0.000 1.126 3 V CB 0.304 31.757 31.823 -0.616 0.000 0.934 3 V HN 0.554 nan 8.190 nan 0.000 0.487 4 K N 6.143 126.405 120.400 -0.230 0.000 2.264 4 K HA 0.545 4.868 4.320 0.005 0.000 0.277 4 K C -1.010 175.521 176.600 -0.115 0.000 1.067 4 K CA -0.482 55.724 56.287 -0.135 0.000 0.900 4 K CB 1.571 34.008 32.500 -0.104 0.000 1.124 4 K HN 0.535 nan 8.250 nan 0.000 0.469 5 V N 1.781 121.643 119.914 -0.086 0.000 2.483 5 V HA 0.572 4.694 4.120 0.005 0.000 0.295 5 V C 0.479 176.537 176.094 -0.059 0.000 1.035 5 V CA -0.889 61.369 62.300 -0.069 0.000 0.896 5 V CB 1.794 33.584 31.823 -0.056 0.000 0.986 5 V HN 0.916 nan 8.190 nan 0.000 0.447 6 G N 2.378 111.129 108.800 -0.080 0.000 2.513 6 G HA2 0.630 4.592 3.960 0.005 0.000 0.317 6 G HA3 0.630 4.592 3.960 0.005 0.000 0.317 6 G C -1.368 173.487 174.900 -0.075 0.000 1.277 6 G CA -0.521 44.528 45.100 -0.085 0.000 0.955 6 G HN 0.545 nan 8.290 nan 0.000 0.484 7 V N 2.189 122.093 119.914 -0.017 0.000 2.384 7 V HA 0.314 4.437 4.120 0.005 0.000 0.287 7 V C -0.376 175.740 176.094 0.035 0.000 1.020 7 V CA -1.131 61.173 62.300 0.007 0.000 0.850 7 V CB 1.469 33.339 31.823 0.078 0.000 0.987 7 V HN 0.700 nan 8.190 nan 0.000 0.436 8 N N 3.723 122.430 118.700 0.012 0.000 2.462 8 N HA 0.569 5.312 4.740 0.005 0.000 0.242 8 N C 0.138 175.704 175.510 0.093 0.000 1.010 8 N CA 0.813 53.905 53.050 0.070 0.000 0.939 8 N CB 1.078 39.629 38.487 0.107 0.000 1.127 8 N HN 1.090 nan 8.380 nan 0.000 0.509 9 G N 3.345 112.217 108.800 0.120 0.000 2.698 9 G HA2 -0.207 3.756 3.960 0.005 0.000 0.360 9 G HA3 -0.207 3.756 3.960 0.005 0.000 0.360 9 G C -0.761 174.206 174.900 0.113 0.000 1.005 9 G CA -0.742 44.422 45.100 0.108 0.000 1.293 9 G HN 0.626 nan 8.290 nan 0.000 0.590 10 Y N 2.264 122.566 120.300 0.003 0.000 2.971 10 Y HA 0.437 4.989 4.550 0.005 0.000 0.384 10 Y C 1.298 177.168 175.900 -0.049 0.000 1.166 10 Y CA 0.761 58.855 58.100 -0.011 0.000 1.973 10 Y CB -0.291 38.176 38.460 0.011 0.000 2.082 10 Y HN 0.628 nan 8.280 nan 0.000 0.420 11 G N -0.074 108.658 108.800 -0.114 0.000 2.782 11 G HA2 0.056 4.019 3.960 0.005 0.000 0.201 11 G HA3 0.056 4.019 3.960 0.005 0.000 0.201 11 G C 0.896 175.640 174.900 -0.260 0.000 1.374 11 G CA 0.098 45.109 45.100 -0.149 0.000 1.039 11 G HN 0.256 nan 8.290 nan 0.000 0.576 12 T N 0.307 114.736 114.554 -0.208 0.000 2.635 12 T HA -0.164 4.189 4.350 0.005 0.000 0.267 12 T C 2.390 176.904 174.700 -0.309 0.000 1.040 12 T CA 1.618 63.559 62.100 -0.265 0.000 1.156 12 T CB -0.210 68.553 68.868 -0.176 0.000 0.863 12 T HN 0.163 nan 8.240 nan 0.000 0.430 13 I N 1.020 121.466 120.570 -0.206 0.000 2.400 13 I HA 0.134 4.307 4.170 0.005 0.000 0.248 13 I C 2.716 178.723 176.117 -0.183 0.000 1.109 13 I CA 0.757 61.956 61.300 -0.169 0.000 1.425 13 I CB -1.176 36.775 38.000 -0.082 0.000 1.094 13 I HN 0.282 nan 8.210 nan 0.000 0.425 14 G N 1.584 110.279 108.800 -0.174 0.000 2.514 14 G HA2 -0.330 3.633 3.960 0.005 0.000 0.217 14 G HA3 -0.330 3.633 3.960 0.005 0.000 0.217 14 G C 1.640 176.366 174.900 -0.290 0.000 1.198 14 G CA 1.358 46.363 45.100 -0.159 0.000 0.780 14 G HN 0.531 nan 8.290 nan 0.000 0.565 15 K N 0.141 120.166 120.400 -0.624 0.000 2.211 15 K HA 0.032 4.354 4.320 0.005 0.000 0.203 15 K C 2.422 178.764 176.600 -0.431 0.000 1.050 15 K CA 0.974 56.703 56.287 -0.929 0.000 0.945 15 K CB -0.218 31.484 32.500 -1.331 0.000 0.732 15 K HN 0.224 nan 8.250 nan 0.000 0.451 16 R N 0.803 121.005 120.500 -0.497 0.000 2.090 16 R HA 0.014 4.356 4.340 0.005 0.000 0.228 16 R C 2.270 178.614 176.300 0.073 0.000 1.110 16 R CA 0.971 56.878 56.100 -0.321 0.000 0.973 16 R CB -0.206 29.853 30.300 -0.402 0.000 0.869 16 R HN 0.014 nan 8.270 nan 0.000 0.440 17 V N 0.929 120.843 119.914 -0.000 0.000 2.548 17 V HA -0.172 3.951 4.120 0.005 0.000 0.249 17 V C 2.359 178.507 176.094 0.090 0.000 1.055 17 V CA 1.789 64.119 62.300 0.050 0.000 1.065 17 V CB -0.436 31.387 31.823 -0.000 0.000 0.681 17 V HN 0.368 nan 8.190 nan 0.000 0.462 18 A N -0.448 122.440 122.820 0.113 0.000 1.877 18 A HA -0.286 4.037 4.320 0.005 0.000 0.216 18 A C 2.162 179.880 177.584 0.223 0.000 1.186 18 A CA 2.188 54.333 52.037 0.180 0.000 0.620 18 A CB -0.812 18.370 19.000 0.303 0.000 0.822 18 A HN 0.654 nan 8.150 nan 0.000 0.443 19 Y N 0.770 121.192 120.300 0.205 0.000 2.128 19 Y HA -0.137 4.416 4.550 0.005 0.000 0.284 19 Y C 2.626 178.626 175.900 0.167 0.000 1.154 19 Y CA 1.464 59.714 58.100 0.250 0.000 1.149 19 Y CB -0.717 38.014 38.460 0.451 0.000 0.976 19 Y HN 0.310 nan 8.280 nan 0.000 0.505 20 A N 0.043 122.909 122.820 0.077 0.000 1.892 20 A HA -0.252 4.071 4.320 0.005 0.000 0.218 20 A C 2.472 179.977 177.584 -0.132 0.000 1.188 20 A CA 2.419 54.410 52.037 -0.078 0.000 0.631 20 A CB -1.706 17.315 19.000 0.035 0.000 0.822 20 A HN 0.572 nan 8.150 nan 0.000 0.447 21 V N 0.718 120.599 119.914 -0.056 0.000 2.343 21 V HA -0.194 3.929 4.120 0.005 0.000 0.247 21 V C 2.645 178.693 176.094 -0.076 0.000 1.051 21 V CA 3.200 65.468 62.300 -0.053 0.000 1.036 21 V CB -1.136 30.676 31.823 -0.018 0.000 0.654 21 V HN 0.824 nan 8.190 nan 0.000 0.451 22 T N -2.661 111.845 114.554 -0.081 0.000 3.025 22 T HA -0.095 4.258 4.350 0.005 0.000 0.270 22 T C 1.587 176.204 174.700 -0.138 0.000 1.126 22 T CA 0.983 63.037 62.100 -0.077 0.000 1.105 22 T CB -0.397 68.454 68.868 -0.028 0.000 0.884 22 T HN 0.457 nan 8.240 nan 0.000 0.522 23 K N 0.211 120.477 120.400 -0.223 0.000 2.404 23 K HA 0.302 4.625 4.320 0.005 0.000 0.194 23 K C 0.523 177.052 176.600 -0.118 0.000 1.023 23 K CA 0.139 56.298 56.287 -0.214 0.000 1.094 23 K CB 0.226 32.522 32.500 -0.340 0.000 0.841 23 K HN 0.392 nan 8.250 nan 0.000 0.523 24 Q N 0.910 120.654 119.800 -0.094 0.000 2.221 24 Q HA 0.049 4.392 4.340 0.005 0.000 0.242 24 Q C 0.411 176.382 176.000 -0.050 0.000 0.940 24 Q CA 0.020 55.785 55.803 -0.062 0.000 0.896 24 Q CB 1.372 30.077 28.738 -0.055 0.000 1.226 24 Q HN 0.133 nan 8.270 nan 0.000 0.463 25 D N -1.287 119.090 120.400 -0.038 0.000 2.379 25 D HA -0.040 4.603 4.640 0.005 0.000 0.208 25 D C -0.188 176.090 176.300 -0.036 0.000 1.065 25 D CA 0.243 54.224 54.000 -0.033 0.000 0.848 25 D CB 0.236 41.022 40.800 -0.024 0.000 0.949 25 D HN 0.525 nan 8.370 nan 0.000 0.509 26 D N 0.592 120.968 120.400 -0.041 0.000 2.462 26 D HA 0.148 4.791 4.640 0.005 0.000 0.221 26 D C 0.607 176.861 176.300 -0.076 0.000 1.173 26 D CA -0.333 53.636 54.000 -0.051 0.000 0.831 26 D CB -0.287 40.491 40.800 -0.037 0.000 1.001 26 D HN 0.392 nan 8.370 nan 0.000 0.499 27 M N -1.159 118.398 119.600 -0.071 0.000 2.603 27 M HA 0.554 5.036 4.480 0.005 0.000 0.275 27 M C -1.910 174.350 176.300 -0.067 0.000 1.226 27 M CA -0.851 54.397 55.300 -0.087 0.000 0.870 27 M CB 2.844 35.393 32.600 -0.085 0.000 1.716 27 M HN -0.085 nan 8.290 nan 0.000 0.482 28 E N 1.633 121.792 120.200 -0.068 0.000 2.290 28 E HA 0.568 4.920 4.350 0.005 0.000 0.274 28 E C -1.832 174.749 176.600 -0.032 0.000 0.889 28 E CA -1.073 55.300 56.400 -0.044 0.000 0.760 28 E CB 2.799 32.475 29.700 -0.041 0.000 1.206 28 E HN 0.687 nan 8.360 nan 0.000 0.419 29 L N 5.034 126.253 121.223 -0.006 0.000 2.407 29 L HA 0.115 4.457 4.340 0.005 0.000 0.282 29 L C 0.407 177.292 176.870 0.026 0.000 1.110 29 L CA -0.091 54.758 54.840 0.016 0.000 0.863 29 L CB 0.231 42.321 42.059 0.051 0.000 1.207 29 L HN 0.782 nan 8.230 nan 0.000 0.454 30 I N 3.858 124.436 120.570 0.013 0.000 2.439 30 I HA 0.208 4.381 4.170 0.005 0.000 0.251 30 I C 1.184 177.362 176.117 0.102 0.000 1.139 30 I CA 0.991 62.310 61.300 0.031 0.000 1.438 30 I CB -1.533 36.458 38.000 -0.015 0.000 1.085 30 I HN 0.731 nan 8.210 nan 0.000 0.427 31 G N 0.839 109.693 108.800 0.091 0.000 2.340 31 G HA2 0.449 4.412 3.960 0.005 0.000 0.298 31 G HA3 0.449 4.412 3.960 0.005 0.000 0.298 31 G C -1.491 173.483 174.900 0.123 0.000 1.498 31 G CA -0.504 44.711 45.100 0.191 0.000 0.847 31 G HN 0.054 nan 8.290 nan 0.000 0.594 32 I N -1.591 119.073 120.570 0.156 0.000 3.067 32 I HA 0.968 5.141 4.170 0.005 0.000 0.312 32 I C 0.284 176.477 176.117 0.127 0.000 1.073 32 I CA -1.067 60.306 61.300 0.121 0.000 1.016 32 I CB 2.067 40.139 38.000 0.119 0.000 1.227 32 I HN 0.848 nan 8.210 nan 0.000 0.456 33 T N 0.049 114.675 114.554 0.120 0.000 2.932 33 T HA 0.757 5.110 4.350 0.005 0.000 0.289 33 T C -0.483 174.285 174.700 0.114 0.000 1.039 33 T CA -0.850 61.323 62.100 0.122 0.000 1.024 33 T CB 1.671 70.615 68.868 0.127 0.000 1.090 33 T HN 0.744 nan 8.240 nan 0.000 0.496 34 K N 0.395 120.863 120.400 0.115 0.000 2.536 34 K HA 0.435 4.758 4.320 0.005 0.000 0.269 34 K C 0.636 177.342 176.600 0.176 0.000 0.965 34 K CA -0.598 55.760 56.287 0.119 0.000 0.860 34 K CB 2.132 34.682 32.500 0.083 0.000 1.423 34 K HN 0.877 nan 8.250 nan 0.000 0.438 35 T N -2.283 112.259 114.554 -0.020 0.000 3.015 35 T HA 0.106 4.459 4.350 0.005 0.000 0.250 35 T C 0.333 174.775 174.700 -0.431 0.000 1.057 35 T CA 0.337 62.234 62.100 -0.338 0.000 1.066 35 T CB 0.013 68.459 68.868 -0.703 0.000 0.959 35 T HN 0.615 nan 8.240 nan 0.000 0.488 36 K N 0.819 120.966 120.400 -0.422 0.000 2.512 36 K HA 0.560 4.882 4.320 0.005 0.000 0.263 36 K C -3.242 172.821 176.600 -0.895 0.000 0.966 36 K CA -2.249 53.597 56.287 -0.735 0.000 0.851 36 K CB 1.764 33.995 32.500 -0.448 0.000 1.395 36 K HN -0.279 nan 8.250 nan 0.000 0.440 37 P HA 0.082 nan 4.420 nan 0.000 0.209 37 P C -1.266 175.874 177.300 -0.267 0.000 1.843 37 P CA -0.127 62.415 63.100 -0.929 0.000 0.985 37 P CB -0.041 31.060 31.700 -0.998 0.000 1.904 38 D N 0.531 120.830 120.400 -0.168 0.000 2.440 38 D HA -0.032 4.611 4.640 0.005 0.000 0.269 38 D C 1.313 177.774 176.300 0.268 0.000 1.249 38 D CA -0.748 53.287 54.000 0.058 0.000 1.055 38 D CB -0.315 40.463 40.800 -0.037 0.000 1.104 38 D HN 0.179 nan 8.370 nan 0.000 0.561 39 F N -1.218 118.846 119.950 0.189 0.000 2.333 39 F HA 0.052 4.582 4.527 0.004 0.000 0.300 39 F C 1.606 177.569 175.800 0.271 0.000 1.083 39 F CA 0.865 59.002 58.000 0.228 0.000 1.395 39 F CB -0.565 38.498 39.000 0.106 0.000 1.056 39 F HN 0.229 nan 8.300 nan 0.000 0.529 40 E N 1.050 121.014 120.200 -0.392 0.000 2.158 40 E HA -0.018 4.335 4.350 0.005 0.000 0.191 40 E C 2.464 179.112 176.600 0.081 0.000 0.982 40 E CA 0.713 57.015 56.400 -0.163 0.000 0.823 40 E CB -0.234 29.303 29.700 -0.271 0.000 0.766 40 E HN 0.547 nan 8.360 nan 0.000 0.468 41 A N 0.764 123.589 122.820 0.009 0.000 1.898 41 A HA -0.178 4.145 4.320 0.005 0.000 0.216 41 A C 1.788 179.484 177.584 0.187 0.000 1.181 41 A CA 1.128 53.125 52.037 -0.065 0.000 0.620 41 A CB -0.689 18.085 19.000 -0.377 0.000 0.819 41 A HN 0.225 nan 8.150 nan 0.000 0.442 42 Y N -0.477 120.016 120.300 0.322 0.000 2.200 42 Y HA -0.188 4.365 4.550 0.004 0.000 0.290 42 Y C 2.610 178.653 175.900 0.237 0.000 1.137 42 Y CA 1.881 60.218 58.100 0.393 0.000 1.163 42 Y CB -0.265 38.389 38.460 0.322 0.000 0.988 42 Y HN 0.323 nan 8.280 nan 0.000 0.518 43 R N 1.047 121.780 120.500 0.387 0.000 2.091 43 R HA -0.180 4.162 4.340 0.005 0.000 0.238 43 R C 2.193 178.633 176.300 0.233 0.000 1.136 43 R CA 1.710 57.992 56.100 0.304 0.000 0.959 43 R CB -1.016 29.489 30.300 0.343 0.000 0.856 43 R HN 0.270 nan 8.270 nan 0.000 0.437 44 A N 0.701 123.616 122.820 0.159 0.000 1.902 44 A HA -0.202 4.121 4.320 0.005 0.000 0.217 44 A C 2.173 179.787 177.584 0.051 0.000 1.181 44 A CA 1.867 53.911 52.037 0.011 0.000 0.623 44 A CB -0.628 18.117 19.000 -0.424 0.000 0.818 44 A HN 0.478 nan 8.150 nan 0.000 0.443 45 K N -0.176 120.278 120.400 0.090 0.000 2.057 45 K HA -0.203 4.119 4.320 0.005 0.000 0.207 45 K C 2.038 178.667 176.600 0.048 0.000 1.049 45 K CA 1.692 58.003 56.287 0.040 0.000 0.931 45 K CB -0.212 32.268 32.500 -0.034 0.000 0.714 45 K HN 0.593 nan 8.250 nan 0.000 0.440 46 E N 0.555 120.816 120.200 0.103 0.000 2.160 46 E HA -0.176 4.177 4.350 0.005 0.000 0.195 46 E C 1.667 178.316 176.600 0.082 0.000 0.991 46 E CA 0.944 57.400 56.400 0.094 0.000 0.810 46 E CB -0.027 29.750 29.700 0.128 0.000 0.742 46 E HN 0.378 nan 8.360 nan 0.000 0.466 47 L N -0.370 120.916 121.223 0.104 0.000 2.622 47 L HA 0.073 4.415 4.340 0.005 0.000 0.233 47 L C 1.417 178.334 176.870 0.079 0.000 1.156 47 L CA 0.497 55.401 54.840 0.107 0.000 0.866 47 L CB -0.093 42.063 42.059 0.161 0.000 0.980 47 L HN 0.446 nan 8.230 nan 0.000 0.448 48 G N 0.272 109.104 108.800 0.052 0.000 2.148 48 G HA2 -0.246 3.717 3.960 0.005 0.000 0.254 48 G HA3 -0.246 3.717 3.960 0.005 0.000 0.254 48 G C 0.224 175.142 174.900 0.030 0.000 0.981 48 G CA -0.282 44.836 45.100 0.029 0.000 0.670 48 G HN 0.171 nan 8.290 nan 0.000 0.528 49 I N 1.997 122.592 120.570 0.040 0.000 2.371 49 I HA 0.289 4.462 4.170 0.005 0.000 0.290 49 I C -1.669 174.451 176.117 0.006 0.000 1.028 49 I CA -3.104 58.220 61.300 0.040 0.000 1.345 49 I CB 0.568 38.601 38.000 0.055 0.000 1.407 49 I HN -0.067 nan 8.210 nan 0.000 0.501 50 P HA 0.059 nan 4.420 nan 0.000 0.271 50 P C -0.368 176.914 177.300 -0.029 0.000 1.226 50 P CA -0.018 63.057 63.100 -0.041 0.000 0.765 50 P CB 1.417 33.108 31.700 -0.014 0.000 0.835 51 V N 6.120 125.966 119.914 -0.114 0.000 2.370 51 V HA 0.357 4.480 4.120 0.005 0.000 0.279 51 V C -1.190 174.770 176.094 -0.223 0.000 1.029 51 V CA -0.612 61.644 62.300 -0.073 0.000 0.870 51 V CB -0.149 31.687 31.823 0.022 0.000 0.984 51 V HN 0.321 nan 8.190 nan 0.000 0.451 52 Y N 4.607 124.828 120.300 -0.131 0.000 2.387 52 Y HA 0.713 5.265 4.550 0.004 0.000 0.336 52 Y C 0.741 176.507 175.900 -0.222 0.000 1.067 52 Y CA -0.350 57.654 58.100 -0.159 0.000 1.114 52 Y CB 1.849 40.265 38.460 -0.074 0.000 1.208 52 Y HN 0.827 nan 8.280 nan 0.000 0.458 53 A N 1.814 124.518 122.820 -0.194 0.000 2.454 53 A HA 0.453 4.775 4.320 0.005 0.000 0.260 53 A C 1.297 178.962 177.584 0.135 0.000 1.106 53 A CA 0.180 52.118 52.037 -0.164 0.000 0.780 53 A CB -0.021 18.852 19.000 -0.212 0.000 1.044 53 A HN 1.061 nan 8.150 nan 0.000 0.498 54 A N 2.333 125.309 122.820 0.260 0.000 2.093 54 A HA 0.163 4.486 4.320 0.005 0.000 0.222 54 A C 1.280 178.994 177.584 0.216 0.000 1.162 54 A CA 2.019 54.219 52.037 0.272 0.000 0.655 54 A CB -0.300 18.908 19.000 0.346 0.000 0.805 54 A HN 1.761 nan 8.150 nan 0.000 0.461 55 S N -2.957 112.871 115.700 0.214 0.000 2.552 55 S HA 0.352 4.825 4.470 0.005 0.000 0.272 55 S C 0.302 174.878 174.600 -0.040 0.000 1.150 55 S CA -0.380 57.797 58.200 -0.038 0.000 0.849 55 S CB 0.868 63.856 63.200 -0.354 0.000 1.113 55 S HN 0.194 nan 8.310 nan 0.000 0.458 56 E N 1.873 122.033 120.200 -0.067 0.000 2.085 56 E HA -0.173 4.180 4.350 0.005 0.000 0.194 56 E C 1.668 178.244 176.600 -0.039 0.000 0.994 56 E CA 1.783 58.166 56.400 -0.028 0.000 0.801 56 E CB -0.194 29.485 29.700 -0.034 0.000 0.743 56 E HN 0.874 nan 8.360 nan 0.000 0.453 57 E N -0.429 119.667 120.200 -0.173 0.000 2.455 57 E HA -0.158 4.195 4.350 0.005 0.000 0.202 57 E C 1.427 178.010 176.600 -0.028 0.000 1.045 57 E CA 0.728 57.024 56.400 -0.174 0.000 0.872 57 E CB -0.395 29.118 29.700 -0.311 0.000 0.792 57 E HN 0.366 nan 8.360 nan 0.000 0.542 58 F N 0.087 120.092 119.950 0.091 0.000 2.720 58 F HA 0.156 4.685 4.527 0.004 0.000 0.301 58 F C 1.949 177.896 175.800 0.245 0.000 1.103 58 F CA -0.855 57.233 58.000 0.147 0.000 1.291 58 F CB 0.335 39.448 39.000 0.188 0.000 1.086 58 F HN -0.050 nan 8.300 nan 0.000 0.592 59 I N 2.157 122.930 120.570 0.339 0.000 2.151 59 I HA -0.205 3.967 4.170 0.005 0.000 0.243 59 I C -0.215 176.073 176.117 0.286 0.000 1.080 59 I CA 1.713 63.181 61.300 0.280 0.000 1.339 59 I CB -2.461 35.617 38.000 0.130 0.000 1.039 59 I HN 0.023 nan 8.210 nan 0.000 0.409 60 P HA -0.199 nan 4.420 nan 0.000 0.216 60 P C 1.681 179.062 177.300 0.135 0.000 1.150 60 P CA 1.682 64.870 63.100 0.147 0.000 0.843 60 P CB -0.264 31.502 31.700 0.110 0.000 0.787 61 R N -1.173 119.405 120.500 0.129 0.000 2.105 61 R HA -0.103 4.240 4.340 0.005 0.000 0.239 61 R C 2.365 178.594 176.300 -0.119 0.000 1.135 61 R CA 1.452 57.524 56.100 -0.046 0.000 0.967 61 R CB -0.745 29.439 30.300 -0.194 0.000 0.861 61 R HN 0.247 nan 8.270 nan 0.000 0.442 62 F N 0.512 120.471 119.950 0.015 0.000 2.615 62 F HA 0.020 4.550 4.527 0.005 0.000 0.297 62 F C 1.985 177.836 175.800 0.084 0.000 1.124 62 F CA 0.702 58.721 58.000 0.031 0.000 1.451 62 F CB 0.036 39.052 39.000 0.027 0.000 1.103 62 F HN 0.018 nan 8.300 nan 0.000 0.569 63 E N 0.044 120.385 120.200 0.236 0.000 2.086 63 E HA -0.147 4.206 4.350 0.005 0.000 0.190 63 E C 1.894 178.562 176.600 0.113 0.000 0.975 63 E CA 0.598 57.093 56.400 0.158 0.000 0.813 63 E CB -0.078 29.697 29.700 0.124 0.000 0.768 63 E HN 0.086 nan 8.360 nan 0.000 0.457 64 K N 1.270 121.722 120.400 0.088 0.000 2.152 64 K HA -0.119 4.204 4.320 0.005 0.000 0.206 64 K C 0.937 177.580 176.600 0.072 0.000 1.048 64 K CA 0.878 57.202 56.287 0.061 0.000 0.933 64 K CB 0.058 32.580 32.500 0.036 0.000 0.721 64 K HN -0.038 nan 8.250 nan 0.000 0.447 65 E N -2.122 118.133 120.200 0.091 0.000 2.267 65 E HA 0.373 4.726 4.350 0.005 0.000 0.258 65 E C 0.123 176.825 176.600 0.169 0.000 1.074 65 E CA -0.270 56.209 56.400 0.133 0.000 0.915 65 E CB 1.219 31.007 29.700 0.146 0.000 1.186 65 E HN 0.088 nan 8.360 nan 0.000 0.439 66 G N 1.086 110.000 108.800 0.190 0.000 3.949 66 G HA2 0.130 4.093 3.960 0.005 0.000 0.295 66 G HA3 0.130 4.093 3.960 0.005 0.000 0.295 66 G C -0.975 174.021 174.900 0.160 0.000 1.286 66 G CA -0.285 44.904 45.100 0.148 0.000 1.171 66 G HN 0.282 nan 8.290 nan 0.000 0.586 67 F N 1.566 121.565 119.950 0.081 0.000 2.350 67 F HA 0.364 4.894 4.527 0.005 0.000 0.365 67 F C 0.565 176.399 175.800 0.056 0.000 1.122 67 F CA -1.578 56.452 58.000 0.050 0.000 1.139 67 F CB 0.955 39.997 39.000 0.070 0.000 1.220 67 F HN 0.224 nan 8.300 nan 0.000 0.499 68 E N 5.864 126.034 120.200 -0.049 0.000 2.259 68 E HA 0.448 4.801 4.350 0.005 0.000 0.281 68 E C -1.098 175.485 176.600 -0.028 0.000 1.037 68 E CA -0.561 55.820 56.400 -0.032 0.000 0.854 68 E CB 0.953 30.583 29.700 -0.116 0.000 1.051 68 E HN 0.507 nan 8.360 nan 0.000 0.409 69 V N 1.164 121.038 119.914 -0.068 0.000 2.881 69 V HA 0.673 4.795 4.120 0.005 0.000 0.316 69 V C 0.661 176.578 176.094 -0.294 0.000 1.070 69 V CA -0.087 62.084 62.300 -0.214 0.000 0.976 69 V CB 1.420 32.984 31.823 -0.432 0.000 1.038 69 V HN 0.746 nan 8.190 nan 0.000 0.446 70 A N 1.199 123.711 122.820 -0.513 0.000 2.238 70 A HA 0.710 5.033 4.320 0.005 0.000 0.208 70 A C 1.298 178.592 177.584 -0.482 0.000 1.177 70 A CA 0.966 52.632 52.037 -0.618 0.000 0.804 70 A CB -0.988 17.396 19.000 -1.026 0.000 0.823 70 A HN 2.484 nan 8.150 nan 0.000 0.482 71 G N -1.700 106.919 108.800 -0.302 0.000 2.260 71 G HA2 0.347 4.309 3.960 0.005 0.000 0.250 71 G HA3 0.347 4.309 3.960 0.005 0.000 0.250 71 G C -0.050 174.939 174.900 0.148 0.000 1.340 71 G CA 0.167 45.277 45.100 0.017 0.000 1.056 71 G HN 1.079 nan 8.290 nan 0.000 0.471 72 T N -1.991 112.689 114.554 0.209 0.000 2.844 72 T HA 0.602 4.955 4.350 0.005 0.000 0.274 72 T C 1.482 176.257 174.700 0.125 0.000 0.991 72 T CA 0.414 62.601 62.100 0.146 0.000 0.983 72 T CB 1.326 70.233 68.868 0.065 0.000 1.310 72 T HN 1.542 nan 8.240 nan 0.000 0.596 73 L N 0.921 122.180 121.223 0.060 0.000 2.131 73 L HA 0.043 4.385 4.340 0.005 0.000 0.210 73 L C 2.128 178.982 176.870 -0.026 0.000 1.092 73 L CA 1.690 56.532 54.840 0.003 0.000 0.759 73 L CB -1.414 40.677 42.059 0.053 0.000 0.903 73 L HN 0.644 nan 8.230 nan 0.000 0.435 74 N N -0.210 118.492 118.700 0.003 0.000 2.188 74 N HA -0.163 4.580 4.740 0.005 0.000 0.184 74 N C 1.152 176.655 175.510 -0.011 0.000 1.018 74 N CA 1.549 54.600 53.050 0.001 0.000 0.858 74 N CB -0.120 38.371 38.487 0.008 0.000 0.989 74 N HN 0.496 nan 8.380 nan 0.000 0.426 75 D N 0.972 121.378 120.400 0.012 0.000 2.219 75 D HA -0.097 4.546 4.640 0.005 0.000 0.205 75 D C 1.987 178.233 176.300 -0.090 0.000 0.970 75 D CA 0.328 54.354 54.000 0.043 0.000 0.851 75 D CB 0.026 40.940 40.800 0.191 0.000 0.943 75 D HN 0.180 nan 8.370 nan 0.000 0.488 76 L N 0.582 121.594 121.223 -0.351 0.000 2.127 76 L HA 0.021 4.364 4.340 0.005 0.000 0.203 76 L C 2.131 178.844 176.870 -0.261 0.000 1.080 76 L CA 1.084 55.554 54.840 -0.617 0.000 0.768 76 L CB -0.526 40.994 42.059 -0.899 0.000 0.924 76 L HN -0.082 nan 8.230 nan 0.000 0.444 77 L N -0.439 120.698 121.223 -0.144 0.000 2.189 77 L HA -0.238 4.104 4.340 0.005 0.000 0.214 77 L C 2.223 179.071 176.870 -0.037 0.000 1.097 77 L CA 1.393 56.202 54.840 -0.052 0.000 0.764 77 L CB -0.550 41.525 42.059 0.026 0.000 0.900 77 L HN 0.392 nan 8.230 nan 0.000 0.436 78 E N -0.127 120.050 120.200 -0.039 0.000 2.427 78 E HA -0.110 4.242 4.350 0.005 0.000 0.196 78 E C 1.207 177.794 176.600 -0.023 0.000 1.028 78 E CA 0.490 56.880 56.400 -0.017 0.000 0.864 78 E CB 0.238 29.936 29.700 -0.003 0.000 0.813 78 E HN 0.445 nan 8.360 nan 0.000 0.514 79 K N 0.399 120.771 120.400 -0.046 0.000 2.414 79 K HA 0.127 4.450 4.320 0.005 0.000 0.204 79 K C -0.145 176.424 176.600 -0.051 0.000 1.026 79 K CA -0.080 56.185 56.287 -0.037 0.000 1.108 79 K CB 1.304 33.792 32.500 -0.020 0.000 0.855 79 K HN -0.064 nan 8.250 nan 0.000 0.517 80 V N -2.881 116.998 119.914 -0.058 0.000 3.040 80 V HA 0.385 4.508 4.120 0.005 0.000 0.312 80 V C -0.262 175.811 176.094 -0.034 0.000 1.115 80 V CA -0.880 61.383 62.300 -0.062 0.000 0.998 80 V CB 2.131 33.904 31.823 -0.083 0.000 1.042 80 V HN -0.138 nan 8.190 nan 0.000 0.433 81 D N 0.852 121.232 120.400 -0.033 0.000 2.301 81 D HA 0.356 4.999 4.640 0.005 0.000 0.206 81 D C 0.251 176.665 176.300 0.190 0.000 0.979 81 D CA 1.324 55.361 54.000 0.062 0.000 0.874 81 D CB 1.265 42.003 40.800 -0.104 0.000 0.968 81 D HN 0.627 nan 8.370 nan 0.000 0.510 82 I N 0.251 120.868 120.570 0.078 0.000 2.908 82 I HA 0.249 4.422 4.170 0.005 0.000 0.300 82 I C -1.981 174.072 176.117 -0.107 0.000 1.385 82 I CA -1.134 60.181 61.300 0.024 0.000 1.004 82 I CB 2.041 40.152 38.000 0.184 0.000 1.309 82 I HN -0.287 nan 8.210 nan 0.000 0.449 83 I N 5.283 125.709 120.570 -0.239 0.000 2.545 83 I HA 0.563 4.736 4.170 0.005 0.000 0.292 83 I C -0.965 174.933 176.117 -0.365 0.000 1.040 83 I CA -0.847 60.267 61.300 -0.309 0.000 1.068 83 I CB 1.531 39.269 38.000 -0.437 0.000 1.251 83 I HN 0.112 nan 8.210 nan 0.000 0.424 84 V N 4.561 124.329 119.914 -0.244 0.000 2.385 84 V HA 0.254 4.377 4.120 0.005 0.000 0.269 84 V C -0.153 175.821 176.094 -0.201 0.000 1.043 84 V CA -0.230 61.938 62.300 -0.219 0.000 0.906 84 V CB 0.881 32.632 31.823 -0.119 0.000 0.995 84 V HN 0.822 nan 8.190 nan 0.000 0.467 85 D N 4.836 125.079 120.400 -0.261 0.000 2.316 85 D HA 0.433 5.076 4.640 0.005 0.000 0.245 85 D C 0.202 176.501 176.300 -0.001 0.000 1.171 85 D CA -0.199 53.740 54.000 -0.101 0.000 0.856 85 D CB 1.905 42.663 40.800 -0.071 0.000 1.090 85 D HN 0.616 nan 8.370 nan 0.000 0.476 86 A N 3.403 126.241 122.820 0.030 0.000 2.749 86 A HA 0.251 4.573 4.320 0.005 0.000 0.299 86 A C 0.671 178.285 177.584 0.050 0.000 1.105 86 A CA -0.493 51.562 52.037 0.029 0.000 0.987 86 A CB -0.164 18.831 19.000 -0.008 0.000 1.180 86 A HN 0.538 nan 8.150 nan 0.000 0.528 87 T N -1.973 112.634 114.554 0.089 0.000 2.816 87 T HA 0.552 4.905 4.350 0.005 0.000 0.282 87 T C -2.551 172.190 174.700 0.068 0.000 0.993 87 T CA -1.606 60.546 62.100 0.087 0.000 0.994 87 T CB 0.214 69.154 68.868 0.120 0.000 1.025 87 T HN 0.087 nan 8.240 nan 0.000 0.529 88 P HA 0.262 nan 4.420 nan 0.000 0.268 88 P C 0.487 177.806 177.300 0.032 0.000 1.208 88 P CA -0.067 63.053 63.100 0.033 0.000 0.777 88 P CB -0.026 31.690 31.700 0.026 0.000 0.875 89 G N 1.142 109.951 108.800 0.015 0.000 2.225 89 G HA2 0.305 4.268 3.960 0.005 0.000 0.245 89 G HA3 0.305 4.268 3.960 0.005 0.000 0.245 89 G C 1.048 175.938 174.900 -0.016 0.000 1.249 89 G CA 0.376 45.475 45.100 -0.003 0.000 0.919 89 G HN 0.869 nan 8.290 nan 0.000 0.486 90 G N 1.888 110.672 108.800 -0.027 0.000 2.284 90 G HA2 -0.271 3.691 3.960 0.005 0.000 0.216 90 G HA3 -0.271 3.691 3.960 0.005 0.000 0.216 90 G C 1.175 176.057 174.900 -0.031 0.000 1.009 90 G CA 0.331 45.405 45.100 -0.043 0.000 0.625 90 G HN 0.566 nan 8.290 nan 0.000 0.501 91 I N 2.349 122.923 120.570 0.006 0.000 2.716 91 I HA 0.100 4.273 4.170 0.005 0.000 0.259 91 I C 2.865 179.014 176.117 0.053 0.000 1.172 91 I CA 1.763 63.078 61.300 0.026 0.000 1.478 91 I CB -1.498 36.535 38.000 0.055 0.000 1.104 91 I HN 0.280 nan 8.210 nan 0.000 0.439 92 G N 1.225 110.081 108.800 0.093 0.000 2.421 92 G HA2 -0.229 3.734 3.960 0.005 0.000 0.216 92 G HA3 -0.229 3.734 3.960 0.005 0.000 0.216 92 G C 1.867 176.765 174.900 -0.004 0.000 1.171 92 G CA 0.990 46.233 45.100 0.237 0.000 0.775 92 G HN 0.451 nan 8.290 nan 0.000 0.543 93 A N 0.756 123.457 122.820 -0.199 0.000 1.908 93 A HA -0.028 4.295 4.320 0.005 0.000 0.218 93 A C 2.398 179.877 177.584 -0.174 0.000 1.181 93 A CA 1.991 53.859 52.037 -0.281 0.000 0.627 93 A CB -0.278 18.585 19.000 -0.227 0.000 0.818 93 A HN 0.241 nan 8.150 nan 0.000 0.445 94 K N 0.314 120.648 120.400 -0.109 0.000 2.026 94 K HA -0.098 4.225 4.320 0.005 0.000 0.208 94 K C 1.402 177.918 176.600 -0.141 0.000 1.048 94 K CA 1.321 57.547 56.287 -0.102 0.000 0.929 94 K CB -0.617 31.844 32.500 -0.065 0.000 0.713 94 K HN 0.480 nan 8.250 nan 0.000 0.439 95 N N 1.292 119.909 118.700 -0.139 0.000 2.459 95 N HA -0.104 4.638 4.740 0.005 0.000 0.181 95 N C 1.623 176.725 175.510 -0.681 0.000 1.046 95 N CA 0.485 53.318 53.050 -0.361 0.000 0.904 95 N CB 0.036 38.362 38.487 -0.268 0.000 0.964 95 N HN 0.303 nan 8.380 nan 0.000 0.444 96 K N 1.467 121.706 120.400 -0.267 0.000 2.044 96 K HA -0.104 4.219 4.320 0.005 0.000 0.210 96 K C -0.856 175.623 176.600 -0.202 0.000 1.049 96 K CA 1.207 57.422 56.287 -0.121 0.000 0.927 96 K CB -0.572 31.858 32.500 -0.118 0.000 0.713 96 K HN 0.125 nan 8.250 nan 0.000 0.443 97 P HA -0.162 nan 4.420 nan 0.000 0.219 97 P C 1.187 178.417 177.300 -0.116 0.000 1.146 97 P CA 1.201 64.226 63.100 -0.126 0.000 0.808 97 P CB 0.048 31.680 31.700 -0.113 0.000 0.779 98 L N -1.983 119.105 121.223 -0.225 0.000 2.109 98 L HA -0.107 4.236 4.340 0.005 0.000 0.207 98 L C 2.740 179.599 176.870 -0.019 0.000 1.086 98 L CA 1.470 56.210 54.840 -0.166 0.000 0.760 98 L CB -1.422 40.486 42.059 -0.252 0.000 0.910 98 L HN -0.126 nan 8.230 nan 0.000 0.437 99 Y N 0.097 120.424 120.300 0.046 0.000 2.242 99 Y HA -0.145 4.407 4.550 0.004 0.000 0.291 99 Y C 2.481 178.459 175.900 0.130 0.000 1.137 99 Y CA 0.493 58.643 58.100 0.083 0.000 1.181 99 Y CB -0.850 37.682 38.460 0.121 0.000 0.989 99 Y HN 0.282 nan 8.280 nan 0.000 0.527 100 E N 0.454 120.804 120.200 0.249 0.000 2.028 100 E HA -0.169 4.184 4.350 0.005 0.000 0.191 100 E C 2.171 178.850 176.600 0.130 0.000 0.988 100 E CA 1.178 57.711 56.400 0.221 0.000 0.799 100 E CB -0.215 29.565 29.700 0.133 0.000 0.755 100 E HN 0.294 nan 8.360 nan 0.000 0.447 101 K N 1.439 121.884 120.400 0.075 0.000 2.360 101 K HA -0.059 4.263 4.320 0.005 0.000 0.201 101 K C 1.468 178.101 176.600 0.055 0.000 1.046 101 K CA 1.380 57.695 56.287 0.047 0.000 0.945 101 K CB 0.081 32.591 32.500 0.017 0.000 0.750 101 K HN 0.077 nan 8.250 nan 0.000 0.464 102 A N 0.631 123.500 122.820 0.083 0.000 2.220 102 A HA 0.322 4.644 4.320 0.005 0.000 0.211 102 A C 1.217 178.844 177.584 0.072 0.000 1.176 102 A CA 0.543 52.624 52.037 0.073 0.000 0.834 102 A CB -0.206 18.849 19.000 0.091 0.000 0.868 102 A HN 0.495 nan 8.150 nan 0.000 0.488 103 G N 0.001 108.857 108.800 0.094 0.000 2.314 103 G HA2 -0.031 3.931 3.960 0.005 0.000 0.292 103 G HA3 -0.031 3.931 3.960 0.005 0.000 0.292 103 G C 0.140 175.068 174.900 0.047 0.000 1.059 103 G CA 0.587 45.730 45.100 0.070 0.000 0.982 103 G HN 1.770 nan 8.290 nan 0.000 0.505 104 V N -3.744 116.212 119.914 0.070 0.000 2.769 104 V HA 0.817 4.939 4.120 0.005 0.000 0.312 104 V C 0.585 176.650 176.094 -0.048 0.000 1.061 104 V CA -1.858 60.453 62.300 0.018 0.000 0.931 104 V CB 1.718 33.550 31.823 0.014 0.000 1.010 104 V HN 0.319 nan 8.190 nan 0.000 0.433 105 K N 1.871 122.182 120.400 -0.149 0.000 2.187 105 K HA 0.707 5.030 4.320 0.005 0.000 0.247 105 K C -0.089 176.380 176.600 -0.219 0.000 1.019 105 K CA 0.329 56.415 56.287 -0.334 0.000 0.893 105 K CB 1.027 33.259 32.500 -0.447 0.000 1.025 105 K HN 1.240 nan 8.250 nan 0.000 0.500 106 A N 1.540 124.237 122.820 -0.205 0.000 2.540 106 A HA 0.485 4.808 4.320 0.005 0.000 0.297 106 A C -1.187 176.187 177.584 -0.350 0.000 1.056 106 A CA -0.734 51.118 52.037 -0.308 0.000 0.700 106 A CB 0.791 19.599 19.000 -0.321 0.000 1.280 106 A HN 0.581 nan 8.150 nan 0.000 0.398 107 I N 1.970 122.248 120.570 -0.487 0.000 2.404 107 I HA 0.550 4.722 4.170 0.005 0.000 0.293 107 I C -1.011 174.812 176.117 -0.491 0.000 0.992 107 I CA -0.406 60.681 61.300 -0.355 0.000 1.149 107 I CB 1.512 39.367 38.000 -0.241 0.000 1.315 107 I HN 0.596 nan 8.210 nan 0.000 0.446 108 F N 3.466 123.417 119.950 0.001 0.000 2.523 108 F HA 0.468 4.998 4.527 0.005 0.000 0.329 108 F C 0.497 176.303 175.800 0.009 0.000 1.061 108 F CA -0.727 57.284 58.000 0.018 0.000 0.967 108 F CB 1.014 40.032 39.000 0.029 0.000 1.218 108 F HN 0.334 nan 8.300 nan 0.000 0.480 109 Q N 0.323 120.248 119.800 0.208 0.000 2.171 109 Q HA 0.301 4.644 4.340 0.005 0.000 0.217 109 Q C 1.407 177.473 176.000 0.109 0.000 0.995 109 Q CA 0.012 55.887 55.803 0.120 0.000 0.979 109 Q CB 0.485 29.269 28.738 0.078 0.000 1.152 109 Q HN 0.888 nan 8.270 nan 0.000 0.525 110 G N -0.018 108.831 108.800 0.083 0.000 2.479 110 G HA2 -0.215 3.747 3.960 0.005 0.000 0.220 110 G HA3 -0.215 3.747 3.960 0.005 0.000 0.220 110 G C 1.158 176.072 174.900 0.024 0.000 1.115 110 G CA 0.899 46.038 45.100 0.065 0.000 0.757 110 G HN 0.645 nan 8.290 nan 0.000 0.560 111 G N -0.027 108.784 108.800 0.019 0.000 2.471 111 G HA2 0.016 3.978 3.960 0.005 0.000 0.219 111 G HA3 0.016 3.978 3.960 0.005 0.000 0.219 111 G C 0.761 175.632 174.900 -0.050 0.000 1.125 111 G CA 0.131 45.217 45.100 -0.024 0.000 0.775 111 G HN 0.347 nan 8.290 nan 0.000 0.548 112 E N 0.569 120.755 120.200 -0.023 0.000 2.374 112 E HA 0.266 4.619 4.350 0.005 0.000 0.260 112 E C 0.040 176.584 176.600 -0.093 0.000 1.101 112 E CA -0.205 56.151 56.400 -0.073 0.000 0.907 112 E CB 0.901 30.544 29.700 -0.095 0.000 1.014 112 E HN 0.176 nan 8.360 nan 0.000 0.427 113 K N 0.396 120.721 120.400 -0.125 0.000 2.258 113 K HA 0.193 4.516 4.320 0.005 0.000 0.264 113 K C 1.148 177.691 176.600 -0.095 0.000 1.007 113 K CA 0.110 56.331 56.287 -0.110 0.000 0.941 113 K CB 0.655 33.087 32.500 -0.114 0.000 0.966 113 K HN 0.536 nan 8.250 nan 0.000 0.480 114 A N 2.151 124.935 122.820 -0.061 0.000 1.948 114 A HA -0.224 4.099 4.320 0.005 0.000 0.220 114 A C 1.498 179.053 177.584 -0.048 0.000 1.177 114 A CA 2.240 54.257 52.037 -0.034 0.000 0.636 114 A CB -0.644 18.346 19.000 -0.017 0.000 0.815 114 A HN 0.949 nan 8.150 nan 0.000 0.449 115 D N -0.341 120.017 120.400 -0.070 0.000 2.392 115 D HA -0.055 4.588 4.640 0.005 0.000 0.228 115 D C 1.350 177.575 176.300 -0.126 0.000 1.003 115 D CA 0.938 54.892 54.000 -0.077 0.000 0.917 115 D CB -0.675 40.080 40.800 -0.074 0.000 0.890 115 D HN 0.208 nan 8.370 nan 0.000 0.532 116 V N -0.720 119.078 119.914 -0.194 0.000 2.970 116 V HA 0.205 4.328 4.120 0.005 0.000 0.260 116 V C 0.969 176.898 176.094 -0.276 0.000 1.100 116 V CA 1.113 63.192 62.300 -0.369 0.000 1.122 116 V CB -0.406 31.032 31.823 -0.642 0.000 0.721 116 V HN 0.502 nan 8.190 nan 0.000 0.483 117 A N -1.046 121.736 122.820 -0.063 0.000 2.437 117 A HA 0.626 4.949 4.320 0.005 0.000 0.288 117 A C 0.625 178.267 177.584 0.096 0.000 1.201 117 A CA -0.235 51.872 52.037 0.116 0.000 0.795 117 A CB 0.848 19.972 19.000 0.206 0.000 1.359 117 A HN 0.269 nan 8.150 nan 0.000 0.435 118 E N -1.294 118.987 120.200 0.136 0.000 2.250 118 E HA 0.245 4.598 4.350 0.005 0.000 0.192 118 E C -0.255 176.381 176.600 0.059 0.000 0.986 118 E CA 0.941 57.392 56.400 0.084 0.000 0.849 118 E CB 0.776 30.520 29.700 0.074 0.000 0.797 118 E HN 0.354 nan 8.360 nan 0.000 0.482 119 V N 0.170 120.127 119.914 0.072 0.000 3.023 119 V HA 0.199 4.321 4.120 0.005 0.000 0.294 119 V C -1.401 174.755 176.094 0.104 0.000 1.324 119 V CA -0.710 61.633 62.300 0.072 0.000 0.979 119 V CB 2.370 34.231 31.823 0.064 0.000 1.093 119 V HN -0.022 nan 8.190 nan 0.000 0.434 120 S N 5.022 120.784 115.700 0.102 0.000 2.610 120 S HA 0.773 5.245 4.470 0.005 0.000 0.273 120 S C -0.946 173.775 174.600 0.201 0.000 1.274 120 S CA -0.190 58.089 58.200 0.132 0.000 1.023 120 S CB 1.226 64.479 63.200 0.089 0.000 0.962 120 S HN 0.770 nan 8.310 nan 0.000 0.523 121 F N 1.792 121.751 119.950 0.016 0.000 2.578 121 F HA 0.664 5.194 4.527 0.004 0.000 0.311 121 F C -1.482 174.329 175.800 0.017 0.000 1.094 121 F CA -0.794 57.208 58.000 0.003 0.000 0.923 121 F CB 1.358 40.345 39.000 -0.021 0.000 1.230 121 F HN 0.274 nan 8.300 nan 0.000 0.450 122 V N 6.940 126.541 119.914 -0.522 0.000 2.568 122 V HA 0.379 4.502 4.120 0.005 0.000 0.276 122 V C 0.671 176.284 176.094 -0.801 0.000 1.002 122 V CA -0.172 61.891 62.300 -0.395 0.000 0.879 122 V CB 0.568 32.303 31.823 -0.147 0.000 1.040 122 V HN 1.170 nan 8.190 nan 0.000 0.457 123 A N 3.974 126.220 122.820 -0.957 0.000 1.887 123 A HA -0.318 4.004 4.320 0.005 0.000 0.225 123 A C 1.970 179.311 177.584 -0.406 0.000 1.464 123 A CA 2.857 54.543 52.037 -0.584 0.000 0.717 123 A CB -0.525 18.485 19.000 0.016 0.000 0.848 123 A HN 1.029 nan 8.150 nan 0.000 0.477 124 Q N -1.133 118.480 119.800 -0.311 0.000 2.500 124 Q HA 0.178 4.520 4.340 0.005 0.000 0.213 124 Q C 1.651 177.527 176.000 -0.206 0.000 0.974 124 Q CA 1.351 56.958 55.803 -0.328 0.000 0.918 124 Q CB -0.255 28.405 28.738 -0.130 0.000 0.980 124 Q HN 0.657 nan 8.270 nan 0.000 0.505 125 A N 2.315 125.013 122.820 -0.203 0.000 1.970 125 A HA 0.015 4.338 4.320 0.005 0.000 0.204 125 A C 1.178 178.683 177.584 -0.131 0.000 1.325 125 A CA 0.593 52.559 52.037 -0.118 0.000 0.767 125 A CB 0.266 19.213 19.000 -0.087 0.000 0.949 125 A HN 0.550 nan 8.150 nan 0.000 0.481 126 N N -1.339 117.225 118.700 -0.226 0.000 2.588 126 N HA 0.039 4.782 4.740 0.005 0.000 0.298 126 N C 0.268 175.660 175.510 -0.198 0.000 1.718 126 N CA -0.350 52.601 53.050 -0.164 0.000 0.888 126 N CB -0.690 37.728 38.487 -0.115 0.000 1.389 126 N HN 0.294 nan 8.380 nan 0.000 0.491 127 Y N 2.338 122.417 120.300 -0.367 0.000 2.030 127 Y HA -0.339 4.214 4.550 0.005 0.000 0.272 127 Y C 1.563 177.466 175.900 0.004 0.000 1.185 127 Y CA 2.619 60.588 58.100 -0.217 0.000 1.120 127 Y CB -0.021 38.300 38.460 -0.231 0.000 0.955 127 Y HN 0.193 nan 8.280 nan 0.000 0.495 128 E N 0.325 120.590 120.200 0.109 0.000 2.187 128 E HA -0.257 4.096 4.350 0.005 0.000 0.199 128 E C 2.223 178.809 176.600 -0.023 0.000 1.004 128 E CA 1.344 57.774 56.400 0.050 0.000 0.813 128 E CB -0.644 29.102 29.700 0.077 0.000 0.736 128 E HN 0.592 nan 8.360 nan 0.000 0.468 129 A N 0.472 123.284 122.820 -0.013 0.000 2.070 129 A HA -0.007 4.315 4.320 0.005 0.000 0.220 129 A C 2.163 179.745 177.584 -0.002 0.000 1.159 129 A CA 1.598 53.635 52.037 0.000 0.000 0.656 129 A CB -0.367 18.641 19.000 0.014 0.000 0.800 129 A HN 0.274 nan 8.150 nan 0.000 0.453 130 A N -0.959 121.851 122.820 -0.016 0.000 2.348 130 A HA 0.481 4.804 4.320 0.005 0.000 0.224 130 A C 0.680 178.162 177.584 -0.171 0.000 1.227 130 A CA -0.448 51.548 52.037 -0.068 0.000 0.885 130 A CB -0.266 18.709 19.000 -0.042 0.000 0.933 130 A HN 0.371 nan 8.150 nan 0.000 0.506 131 L N 0.360 121.481 121.223 -0.169 0.000 2.700 131 L HA 0.151 4.494 4.340 0.005 0.000 0.276 131 L C 1.654 178.445 176.870 -0.132 0.000 1.200 131 L CA 1.098 55.847 54.840 -0.152 0.000 0.951 131 L CB -0.211 41.801 42.059 -0.078 0.000 1.226 131 L HN 0.605 nan 8.230 nan 0.000 0.489 132 G N 1.919 110.621 108.800 -0.164 0.000 2.284 132 G HA2 -0.270 3.693 3.960 0.005 0.000 0.261 132 G HA3 -0.270 3.693 3.960 0.005 0.000 0.261 132 G C 0.602 175.366 174.900 -0.227 0.000 0.997 132 G CA -0.129 44.864 45.100 -0.177 0.000 0.621 132 G HN 0.497 nan 8.290 nan 0.000 0.534 133 K N 0.631 120.903 120.400 -0.213 0.000 2.397 133 K HA 0.154 4.477 4.320 0.005 0.000 0.265 133 K C 1.020 177.416 176.600 -0.340 0.000 0.982 133 K CA 0.151 56.309 56.287 -0.215 0.000 0.931 133 K CB 0.189 32.601 32.500 -0.147 0.000 0.943 133 K HN 0.293 nan 8.250 nan 0.000 0.501 134 N N 0.301 118.770 118.700 -0.385 0.000 2.388 134 N HA -0.015 4.728 4.740 0.005 0.000 0.176 134 N C -0.453 174.561 175.510 -0.826 0.000 1.062 134 N CA 0.658 53.304 53.050 -0.673 0.000 0.895 134 N CB 0.266 38.258 38.487 -0.826 0.000 1.018 134 N HN 0.379 nan 8.380 nan 0.000 0.456 135 Y N 0.305 120.566 120.300 -0.064 0.000 2.329 135 Y HA 0.514 5.067 4.550 0.005 0.000 0.328 135 Y C -0.405 175.510 175.900 0.025 0.000 0.992 135 Y CA -0.958 57.156 58.100 0.023 0.000 1.151 135 Y CB 1.670 40.219 38.460 0.147 0.000 1.150 135 Y HN -0.386 nan 8.280 nan 0.000 0.450 136 V N 3.815 123.820 119.914 0.152 0.000 2.841 136 V HA 0.628 4.750 4.120 0.005 0.000 0.310 136 V C -0.979 175.196 176.094 0.135 0.000 1.090 136 V CA -1.344 61.003 62.300 0.079 0.000 0.930 136 V CB 2.486 34.246 31.823 -0.106 0.000 1.014 136 V HN 0.689 nan 8.190 nan 0.000 0.425 137 R N 2.736 123.333 120.500 0.162 0.000 2.310 137 R HA 0.735 5.078 4.340 0.005 0.000 0.324 137 R C -1.094 175.291 176.300 0.141 0.000 0.955 137 R CA -0.583 55.626 56.100 0.181 0.000 0.830 137 R CB 1.145 31.544 30.300 0.166 0.000 1.154 137 R HN 0.343 nan 8.270 nan 0.000 0.458 138 V N 4.539 124.521 119.914 0.113 0.000 2.572 138 V HA 0.065 4.188 4.120 0.005 0.000 0.291 138 V C 1.155 177.336 176.094 0.145 0.000 1.039 138 V CA -0.621 61.776 62.300 0.161 0.000 1.055 138 V CB 0.788 32.687 31.823 0.125 0.000 0.969 138 V HN 0.693 nan 8.190 nan 0.000 0.482 139 V N 3.045 123.049 119.914 0.151 0.000 3.237 139 V HA 0.377 4.500 4.120 0.005 0.000 0.305 139 V C 0.878 177.040 176.094 0.113 0.000 1.096 139 V CA -0.186 62.184 62.300 0.116 0.000 1.130 139 V CB 0.721 32.607 31.823 0.105 0.000 1.048 139 V HN 1.054 nan 8.190 nan 0.000 0.484 140 S N 1.698 117.463 115.700 0.108 0.000 2.580 140 S HA -0.028 4.445 4.470 0.005 0.000 0.261 140 S C 1.480 176.163 174.600 0.140 0.000 1.366 140 S CA -0.016 58.255 58.200 0.119 0.000 0.996 140 S CB 0.062 63.342 63.200 0.134 0.000 0.902 140 S HN 1.661 nan 8.310 nan 0.000 0.566 141 C N 0.758 120.150 119.300 0.154 0.000 2.413 141 C HA -0.097 4.366 4.460 0.005 0.000 0.276 141 C C 2.505 177.633 174.990 0.230 0.000 1.236 141 C CA 1.023 60.147 59.018 0.176 0.000 1.735 141 C CB -2.050 25.809 27.740 0.198 0.000 2.031 141 C HN 0.881 nan 8.230 nan 0.000 0.474 142 N N 1.311 120.170 118.700 0.265 0.000 2.120 142 N HA -0.096 4.647 4.740 0.005 0.000 0.188 142 N C 1.843 177.449 175.510 0.159 0.000 1.024 142 N CA 2.173 55.393 53.050 0.285 0.000 0.852 142 N CB -0.677 37.939 38.487 0.214 0.000 1.003 142 N HN 0.632 nan 8.380 nan 0.000 0.424 143 T N 0.431 115.070 114.554 0.142 0.000 2.821 143 T HA -0.054 4.299 4.350 0.005 0.000 0.267 143 T C 1.941 176.693 174.700 0.086 0.000 1.046 143 T CA 1.249 63.403 62.100 0.089 0.000 1.139 143 T CB -0.400 68.528 68.868 0.100 0.000 0.871 143 T HN 0.276 nan 8.240 nan 0.000 0.454 144 T N 1.291 115.914 114.554 0.114 0.000 2.746 144 T HA -0.053 4.300 4.350 0.005 0.000 0.267 144 T C 2.291 177.056 174.700 0.109 0.000 1.039 144 T CA 1.357 63.519 62.100 0.104 0.000 1.142 144 T CB -0.816 68.122 68.868 0.117 0.000 0.866 144 T HN 0.522 nan 8.240 nan 0.000 0.444 145 G N 1.263 110.159 108.800 0.161 0.000 2.418 145 G HA2 -0.125 3.838 3.960 0.005 0.000 0.217 145 G HA3 -0.125 3.838 3.960 0.005 0.000 0.217 145 G C 1.448 176.446 174.900 0.162 0.000 1.158 145 G CA 0.404 45.620 45.100 0.194 0.000 0.771 145 G HN 0.305 nan 8.290 nan 0.000 0.545 146 L N 0.584 121.864 121.223 0.094 0.000 2.017 146 L HA -0.010 4.333 4.340 0.005 0.000 0.208 146 L C 3.156 180.055 176.870 0.047 0.000 1.073 146 L CA 0.947 55.792 54.840 0.008 0.000 0.745 146 L CB -0.840 41.152 42.059 -0.112 0.000 0.894 146 L HN 0.113 nan 8.230 nan 0.000 0.432 147 V N -0.524 119.415 119.914 0.043 0.000 2.295 147 V HA -0.306 3.817 4.120 0.005 0.000 0.246 147 V C 2.666 178.790 176.094 0.049 0.000 1.049 147 V CA 1.690 64.013 62.300 0.039 0.000 1.024 147 V CB -0.553 31.284 31.823 0.023 0.000 0.648 147 V HN 0.426 nan 8.190 nan 0.000 0.447 148 R N -0.479 120.050 120.500 0.048 0.000 2.103 148 R HA -0.203 4.139 4.340 0.005 0.000 0.242 148 R C 2.522 178.845 176.300 0.039 0.000 1.142 148 R CA 2.096 58.220 56.100 0.040 0.000 0.960 148 R CB -0.708 29.612 30.300 0.032 0.000 0.858 148 R HN 0.559 nan 8.270 nan 0.000 0.439 149 T N 0.421 114.993 114.554 0.030 0.000 2.852 149 T HA 0.050 4.403 4.350 0.005 0.000 0.256 149 T C 1.922 176.728 174.700 0.177 0.000 1.038 149 T CA 0.494 62.597 62.100 0.005 0.000 1.141 149 T CB 0.003 68.809 68.868 -0.104 0.000 0.869 149 T HN 0.076 nan 8.240 nan 0.000 0.439 150 L N 0.976 122.309 121.223 0.184 0.000 2.046 150 L HA -0.071 4.272 4.340 0.005 0.000 0.208 150 L C 2.982 179.939 176.870 0.146 0.000 1.077 150 L CA 1.529 56.477 54.840 0.181 0.000 0.747 150 L CB -0.785 41.345 42.059 0.118 0.000 0.896 150 L HN 0.328 nan 8.230 nan 0.000 0.432 151 S N -0.211 115.556 115.700 0.112 0.000 2.387 151 S HA -0.244 4.229 4.470 0.005 0.000 0.230 151 S C 2.056 176.734 174.600 0.129 0.000 1.035 151 S CA 1.382 59.640 58.200 0.097 0.000 1.014 151 S CB -0.135 63.108 63.200 0.071 0.000 0.836 151 S HN 0.473 nan 8.310 nan 0.000 0.466 152 A N 1.020 123.935 122.820 0.159 0.000 2.070 152 A HA 0.104 4.427 4.320 0.005 0.000 0.220 152 A C 1.777 179.479 177.584 0.197 0.000 1.159 152 A CA 1.321 53.470 52.037 0.186 0.000 0.656 152 A CB -0.638 18.506 19.000 0.240 0.000 0.800 152 A HN 0.854 nan 8.150 nan 0.000 0.453 153 I N -5.192 115.503 120.570 0.209 0.000 3.966 153 I HA 0.327 4.500 4.170 0.005 0.000 0.324 153 I C 1.452 177.734 176.117 0.275 0.000 1.517 153 I CA -0.175 61.281 61.300 0.261 0.000 1.117 153 I CB 0.028 38.111 38.000 0.137 0.000 1.190 153 I HN 0.152 nan 8.210 nan 0.000 0.466 154 R N 3.156 123.763 120.500 0.177 0.000 2.119 154 R HA -0.243 4.100 4.340 0.005 0.000 0.246 154 R C 2.008 178.354 176.300 0.078 0.000 1.146 154 R CA 2.815 58.983 56.100 0.114 0.000 0.962 154 R CB -0.284 30.063 30.300 0.078 0.000 0.863 154 R HN 0.767 nan 8.270 nan 0.000 0.442 155 E N -1.009 119.203 120.200 0.021 0.000 2.409 155 E HA -0.200 4.153 4.350 0.005 0.000 0.198 155 E C 0.629 177.085 176.600 -0.241 0.000 1.024 155 E CA 1.067 57.375 56.400 -0.153 0.000 0.861 155 E CB -0.116 29.404 29.700 -0.300 0.000 0.788 155 E HN 0.590 nan 8.360 nan 0.000 0.521 156 Y N 0.653 120.965 120.300 0.021 0.000 2.467 156 Y HA 0.427 4.980 4.550 0.004 0.000 0.250 156 Y C 0.770 176.686 175.900 0.025 0.000 1.155 156 Y CA -0.098 58.012 58.100 0.016 0.000 1.249 156 Y CB 0.860 39.322 38.460 0.003 0.000 1.146 156 Y HN 0.082 nan 8.280 nan 0.000 0.524 157 A N 0.694 123.613 122.820 0.164 0.000 2.287 157 A HA 0.420 4.743 4.320 0.005 0.000 0.317 157 A C -0.093 177.547 177.584 0.094 0.000 1.220 157 A CA -0.503 51.605 52.037 0.120 0.000 0.835 157 A CB 0.248 19.311 19.000 0.105 0.000 1.180 157 A HN 0.360 nan 8.150 nan 0.000 0.500 158 D N 0.242 120.707 120.400 0.109 0.000 2.389 158 D HA 0.136 4.779 4.640 0.005 0.000 0.206 158 D C -0.175 176.242 176.300 0.195 0.000 1.055 158 D CA 0.458 54.528 54.000 0.117 0.000 0.856 158 D CB 0.066 40.924 40.800 0.096 0.000 0.957 158 D HN 0.432 nan 8.370 nan 0.000 0.509 159 Y N -0.021 120.301 120.300 0.038 0.000 2.442 159 Y HA 0.481 5.033 4.550 0.004 0.000 0.330 159 Y C -2.022 173.907 175.900 0.047 0.000 1.100 159 Y CA -1.074 57.050 58.100 0.040 0.000 1.034 159 Y CB 1.713 40.191 38.460 0.031 0.000 1.285 159 Y HN -0.219 nan 8.280 nan 0.000 0.440 160 V N 6.441 125.888 119.914 -0.779 0.000 2.656 160 V HA 0.410 4.533 4.120 0.005 0.000 0.307 160 V C -1.600 174.092 176.094 -0.669 0.000 1.051 160 V CA -0.913 61.065 62.300 -0.537 0.000 0.893 160 V CB 1.993 33.670 31.823 -0.243 0.000 0.999 160 V HN 0.690 nan 8.190 nan 0.000 0.426 161 Y N 3.459 123.491 120.300 -0.446 0.000 2.346 161 Y HA 0.796 5.348 4.550 0.003 0.000 0.332 161 Y C -0.281 175.533 175.900 -0.143 0.000 0.985 161 Y CA -0.433 57.523 58.100 -0.240 0.000 1.112 161 Y CB 1.574 40.017 38.460 -0.029 0.000 1.170 161 Y HN 0.813 nan 8.280 nan 0.000 0.447 162 A N 5.138 127.519 122.820 -0.732 0.000 2.414 162 A HA 0.790 5.113 4.320 0.005 0.000 0.306 162 A C -1.944 175.257 177.584 -0.639 0.000 1.054 162 A CA -0.733 50.948 52.037 -0.593 0.000 0.724 162 A CB 1.593 20.348 19.000 -0.409 0.000 1.267 162 A HN 0.538 nan 8.150 nan 0.000 0.418 163 V N 3.573 123.240 119.914 -0.413 0.000 2.417 163 V HA 0.402 4.524 4.120 0.005 0.000 0.291 163 V C -0.386 175.650 176.094 -0.098 0.000 1.024 163 V CA -0.504 61.673 62.300 -0.206 0.000 0.861 163 V CB 1.567 33.348 31.823 -0.070 0.000 0.985 163 V HN 0.864 nan 8.190 nan 0.000 0.436 164 M N 6.247 125.788 119.600 -0.099 0.000 2.063 164 M HA 0.485 4.968 4.480 0.005 0.000 0.348 164 M C -0.516 175.839 176.300 0.093 0.000 1.180 164 M CA -0.025 55.226 55.300 -0.082 0.000 1.059 164 M CB 0.666 32.986 32.600 -0.465 0.000 1.544 164 M HN 0.404 nan 8.290 nan 0.000 0.447 165 I N 4.683 125.324 120.570 0.118 0.000 2.361 165 I HA 0.267 4.440 4.170 0.005 0.000 0.282 165 I C 0.090 176.290 176.117 0.137 0.000 1.075 165 I CA -0.542 60.836 61.300 0.130 0.000 1.205 165 I CB 0.289 38.330 38.000 0.068 0.000 1.406 165 I HN 0.552 nan 8.210 nan 0.000 0.481 166 R N 4.005 124.571 120.500 0.111 0.000 2.528 166 R HA 0.505 4.848 4.340 0.005 0.000 0.271 166 R C -0.040 176.432 176.300 0.287 0.000 1.056 166 R CA -0.830 55.358 56.100 0.146 0.000 1.117 166 R CB 0.597 30.801 30.300 -0.159 0.000 1.085 166 R HN 0.466 nan 8.270 nan 0.000 0.530 167 R N 0.767 121.568 120.500 0.502 0.000 2.490 167 R HA 0.332 4.675 4.340 0.005 0.000 0.280 167 R C 0.307 176.734 176.300 0.212 0.000 1.077 167 R CA 0.292 56.540 56.100 0.246 0.000 1.065 167 R CB 0.469 30.839 30.300 0.117 0.000 1.003 167 R HN 0.709 nan 8.270 nan 0.000 0.470 168 A N 2.097 124.997 122.820 0.132 0.000 1.929 168 A HA 0.307 4.630 4.320 0.005 0.000 0.216 168 A C 0.787 178.427 177.584 0.095 0.000 1.176 168 A CA 1.208 53.308 52.037 0.105 0.000 0.628 168 A CB -0.336 18.711 19.000 0.078 0.000 0.816 168 A HN 0.970 nan 8.150 nan 0.000 0.444 169 A N -0.631 122.239 122.820 0.083 0.000 2.574 169 A HA 0.552 4.874 4.320 0.005 0.000 0.297 169 A C -1.595 176.020 177.584 0.052 0.000 1.062 169 A CA -0.738 51.338 52.037 0.065 0.000 0.686 169 A CB 0.732 19.763 19.000 0.050 0.000 1.285 169 A HN 0.117 nan 8.150 nan 0.000 0.403 170 D N 1.868 122.292 120.400 0.040 0.000 2.368 170 D HA 0.225 4.868 4.640 0.005 0.000 0.240 170 D C -1.420 174.899 176.300 0.032 0.000 1.169 170 D CA -1.012 53.002 54.000 0.024 0.000 0.906 170 D CB 0.770 41.571 40.800 0.002 0.000 1.187 170 D HN 0.167 nan 8.370 nan 0.000 0.435 171 P HA -0.174 nan 4.420 nan 0.000 0.218 171 P C 0.814 178.145 177.300 0.052 0.000 1.152 171 P CA 1.366 64.494 63.100 0.046 0.000 0.857 171 P CB 0.244 31.978 31.700 0.057 0.000 0.787 172 N N -1.409 117.322 118.700 0.053 0.000 2.336 172 N HA -0.045 4.698 4.740 0.005 0.000 0.189 172 N C -0.428 175.118 175.510 0.059 0.000 1.113 172 N CA 0.121 53.214 53.050 0.071 0.000 0.858 172 N CB -0.400 38.137 38.487 0.084 0.000 0.970 172 N HN -0.104 nan 8.380 nan 0.000 0.471 173 D N -0.316 120.110 120.400 0.043 0.000 2.443 173 D HA 0.133 4.776 4.640 0.005 0.000 0.221 173 D C 0.246 176.569 176.300 0.039 0.000 1.097 173 D CA -0.190 53.832 54.000 0.037 0.000 0.865 173 D CB 0.584 41.402 40.800 0.030 0.000 1.034 173 D HN 0.210 nan 8.370 nan 0.000 0.511 174 T N 0.231 114.809 114.554 0.040 0.000 3.145 174 T HA 0.102 4.455 4.350 0.005 0.000 0.255 174 T C 0.780 175.498 174.700 0.030 0.000 1.039 174 T CA -0.374 61.747 62.100 0.035 0.000 0.928 174 T CB -0.233 68.657 68.868 0.036 0.000 1.029 174 T HN 0.428 nan 8.240 nan 0.000 0.554 175 K N 0.810 121.227 120.400 0.029 0.000 2.896 175 K HA 0.435 4.757 4.320 0.005 0.000 0.210 175 K C 0.067 176.682 176.600 0.024 0.000 1.116 175 K CA -0.757 55.544 56.287 0.025 0.000 1.050 175 K CB 0.792 33.305 32.500 0.022 0.000 0.812 175 K HN 0.099 nan 8.250 nan 0.000 0.462 176 R N 0.500 121.016 120.500 0.028 0.000 2.621 176 R HA 0.392 4.735 4.340 0.005 0.000 0.284 176 R C -0.588 175.732 176.300 0.033 0.000 0.998 176 R CA -0.561 55.557 56.100 0.030 0.000 0.895 176 R CB 1.942 32.262 30.300 0.034 0.000 1.195 176 R HN 0.323 nan 8.270 nan 0.000 0.450 177 G N 2.346 111.165 108.800 0.032 0.000 2.531 177 G HA2 0.498 4.461 3.960 0.005 0.000 0.281 177 G HA3 0.498 4.461 3.960 0.005 0.000 0.281 177 G C -2.357 172.568 174.900 0.042 0.000 1.382 177 G CA -0.918 44.202 45.100 0.034 0.000 1.045 177 G HN 0.490 nan 8.290 nan 0.000 0.533 178 P HA 0.342 nan 4.420 nan 0.000 0.290 178 P C 0.637 177.959 177.300 0.037 0.000 1.276 178 P CA -0.483 62.640 63.100 0.039 0.000 0.808 178 P CB 2.174 33.899 31.700 0.042 0.000 0.966 179 I N 1.666 122.254 120.570 0.031 0.000 2.252 179 I HA -0.155 4.018 4.170 0.005 0.000 0.245 179 I C 0.927 177.060 176.117 0.027 0.000 1.102 179 I CA 1.536 62.852 61.300 0.027 0.000 1.385 179 I CB -0.176 37.838 38.000 0.023 0.000 1.064 179 I HN 0.403 nan 8.210 nan 0.000 0.414 180 N N 0.807 119.523 118.700 0.026 0.000 2.675 180 N HA 0.588 5.331 4.740 0.005 0.000 0.254 180 N C -1.207 174.319 175.510 0.027 0.000 1.224 180 N CA 0.060 53.125 53.050 0.024 0.000 0.777 180 N CB 1.002 39.500 38.487 0.019 0.000 1.256 180 N HN 0.246 nan 8.380 nan 0.000 0.531 181 A N 1.611 124.451 122.820 0.033 0.000 2.489 181 A HA 0.510 4.833 4.320 0.005 0.000 0.293 181 A C -1.825 175.790 177.584 0.052 0.000 1.004 181 A CA -0.649 51.411 52.037 0.039 0.000 0.626 181 A CB 0.436 19.460 19.000 0.040 0.000 1.345 181 A HN 0.297 nan 8.150 nan 0.000 0.447 182 I N 1.090 121.697 120.570 0.063 0.000 2.389 182 I HA 0.421 4.593 4.170 0.005 0.000 0.288 182 I C -0.075 176.113 176.117 0.118 0.000 0.999 182 I CA -0.410 60.946 61.300 0.093 0.000 1.129 182 I CB 1.925 39.976 38.000 0.084 0.000 1.288 182 I HN 0.627 nan 8.210 nan 0.000 0.444 183 K N 8.961 129.439 120.400 0.130 0.000 2.339 183 K HA 0.531 4.853 4.320 0.005 0.000 0.264 183 K C -2.663 174.002 176.600 0.109 0.000 0.986 183 K CA -1.569 54.779 56.287 0.102 0.000 0.866 183 K CB 1.634 34.174 32.500 0.067 0.000 1.103 183 K HN 0.213 nan 8.250 nan 0.000 0.441 184 P HA 0.182 nan 4.420 nan 0.000 0.285 184 P C -0.971 176.225 177.300 -0.173 0.000 1.269 184 P CA -0.545 62.501 63.100 -0.090 0.000 0.844 184 P CB 1.401 33.118 31.700 0.029 0.000 1.094 185 T N 1.210 115.546 114.554 -0.364 0.000 2.811 185 T HA 0.174 4.526 4.350 0.005 0.000 0.309 185 T C 1.398 175.982 174.700 -0.193 0.000 1.005 185 T CA -0.326 61.642 62.100 -0.221 0.000 0.955 185 T CB -0.062 68.681 68.868 -0.209 0.000 0.970 185 T HN 0.248 nan 8.240 nan 0.000 0.496 186 V N 0.819 120.675 119.914 -0.096 0.000 3.305 186 V HA 0.152 4.274 4.120 0.005 0.000 0.269 186 V C 0.688 176.760 176.094 -0.037 0.000 1.157 186 V CA 0.529 62.796 62.300 -0.055 0.000 1.157 186 V CB -0.595 31.216 31.823 -0.020 0.000 0.772 186 V HN 0.504 nan 8.190 nan 0.000 0.498 187 E N 1.294 121.470 120.200 -0.040 0.000 2.166 187 E HA 0.519 4.872 4.350 0.005 0.000 0.279 187 E C -0.509 176.080 176.600 -0.018 0.000 1.095 187 E CA 0.329 56.718 56.400 -0.018 0.000 0.888 187 E CB 1.359 31.054 29.700 -0.008 0.000 1.041 187 E HN 0.408 nan 8.360 nan 0.000 0.414 188 V N 5.116 125.033 119.914 0.005 0.000 2.686 188 V HA 0.591 4.714 4.120 0.005 0.000 0.306 188 V C -2.385 173.737 176.094 0.047 0.000 1.065 188 V CA -1.910 60.406 62.300 0.028 0.000 0.894 188 V CB 1.790 33.639 31.823 0.044 0.000 1.004 188 V HN 0.649 nan 8.190 nan 0.000 0.424 189 P HA 0.317 nan 4.420 nan 0.000 0.272 189 P C 0.011 177.327 177.300 0.027 0.000 1.230 189 P CA 0.008 63.148 63.100 0.067 0.000 0.788 189 P CB 1.014 32.766 31.700 0.088 0.000 0.949 190 S N 0.237 115.941 115.700 0.008 0.000 2.655 190 S HA 0.069 4.541 4.470 0.005 0.000 0.265 190 S C 1.307 175.847 174.600 -0.099 0.000 1.240 190 S CA 0.043 58.218 58.200 -0.042 0.000 0.986 190 S CB -0.045 63.149 63.200 -0.009 0.000 0.985 190 S HN 0.714 nan 8.310 nan 0.000 0.562 191 H N -0.908 118.077 119.070 -0.142 0.000 2.561 191 H HA 0.049 4.607 4.556 0.004 0.000 0.278 191 H C 1.202 176.415 175.328 -0.191 0.000 1.014 191 H CA 1.734 57.673 56.048 -0.182 0.000 1.211 191 H CB -0.933 28.687 29.762 -0.237 0.000 1.365 191 H HN 0.807 nan 8.280 nan 0.000 0.594 192 H N 0.147 118.934 119.070 -0.472 0.000 2.321 192 H HA 0.015 4.573 4.556 0.004 0.000 0.300 192 H C 2.588 177.843 175.328 -0.121 0.000 1.087 192 H CA 1.447 57.330 56.048 -0.275 0.000 1.319 192 H CB -0.437 29.113 29.762 -0.354 0.000 1.379 192 H HN 0.550 nan 8.280 nan 0.000 0.501 193 G N 1.523 110.330 108.800 0.012 0.000 2.545 193 G HA2 -0.219 3.744 3.960 0.005 0.000 0.217 193 G HA3 -0.219 3.744 3.960 0.005 0.000 0.217 193 G C -0.482 174.426 174.900 0.013 0.000 1.218 193 G CA 0.957 46.055 45.100 -0.003 0.000 0.787 193 G HN 0.372 nan 8.290 nan 0.000 0.571 194 P HA -0.079 nan 4.420 nan 0.000 0.219 194 P C 1.047 178.366 177.300 0.033 0.000 1.146 194 P CA 1.288 64.405 63.100 0.028 0.000 0.808 194 P CB 0.035 31.753 31.700 0.030 0.000 0.779 195 D N -0.263 120.165 120.400 0.047 0.000 2.117 195 D HA -0.085 4.558 4.640 0.005 0.000 0.198 195 D C 2.019 178.345 176.300 0.044 0.000 0.982 195 D CA 0.832 54.866 54.000 0.057 0.000 0.828 195 D CB -0.048 40.810 40.800 0.096 0.000 0.967 195 D HN -0.056 nan 8.370 nan 0.000 0.464 196 V N 1.063 120.997 119.914 0.033 0.000 2.295 196 V HA -0.234 3.889 4.120 0.005 0.000 0.246 196 V C 2.335 178.440 176.094 0.019 0.000 1.049 196 V CA 1.478 63.790 62.300 0.021 0.000 1.024 196 V CB -0.493 31.330 31.823 -0.000 0.000 0.648 196 V HN 0.217 nan 8.190 nan 0.000 0.447 197 Q N -0.891 118.920 119.800 0.018 0.000 2.508 197 Q HA -0.171 4.172 4.340 0.005 0.000 0.214 197 Q C 2.101 178.113 176.000 0.021 0.000 0.979 197 Q CA 1.457 57.272 55.803 0.019 0.000 0.911 197 Q CB -0.244 28.507 28.738 0.021 0.000 0.969 197 Q HN 0.558 nan 8.270 nan 0.000 0.504 198 T N -1.104 113.465 114.554 0.025 0.000 3.081 198 T HA 0.047 4.399 4.350 0.005 0.000 0.255 198 T C 1.357 176.073 174.700 0.027 0.000 1.113 198 T CA 0.360 62.477 62.100 0.027 0.000 1.082 198 T CB 0.343 69.230 68.868 0.032 0.000 0.939 198 T HN 0.055 nan 8.240 nan 0.000 0.506 199 V N 0.841 120.767 119.914 0.021 0.000 3.013 199 V HA 0.450 4.573 4.120 0.005 0.000 0.238 199 V C 0.713 176.806 176.094 -0.003 0.000 1.161 199 V CA 0.143 62.447 62.300 0.007 0.000 1.170 199 V CB 0.289 32.111 31.823 -0.001 0.000 0.917 199 V HN 0.501 nan 8.190 nan 0.000 0.478 200 I N -1.087 119.487 120.570 0.006 0.000 2.828 200 I HA 0.627 4.800 4.170 0.005 0.000 0.302 200 I C -2.981 173.145 176.117 0.015 0.000 1.101 200 I CA -2.567 58.738 61.300 0.009 0.000 1.031 200 I CB 2.583 40.591 38.000 0.015 0.000 1.231 200 I HN -0.059 nan 8.210 nan 0.000 0.427 201 P HA 0.471 nan 4.420 nan 0.000 0.288 201 P C -1.155 176.160 177.300 0.025 0.000 1.363 201 P CA -0.037 63.075 63.100 0.020 0.000 0.837 201 P CB 0.634 32.345 31.700 0.019 0.000 0.981 202 I N -0.578 120.007 120.570 0.025 0.000 2.828 202 I HA 0.420 4.593 4.170 0.005 0.000 0.295 202 I C -1.128 175.006 176.117 0.028 0.000 1.459 202 I CA -1.260 60.057 61.300 0.028 0.000 1.015 202 I CB 1.187 39.200 38.000 0.022 0.000 1.345 202 I HN -0.127 nan 8.210 nan 0.000 0.449 203 N N 3.787 122.515 118.700 0.046 0.000 2.415 203 N HA 0.666 5.409 4.740 0.005 0.000 0.250 203 N C -1.007 174.485 175.510 -0.029 0.000 1.127 203 N CA -0.067 53.030 53.050 0.077 0.000 0.945 203 N CB 0.587 39.185 38.487 0.185 0.000 1.196 203 N HN 0.747 nan 8.380 nan 0.000 0.499 204 I N 0.677 121.221 120.570 -0.043 0.000 2.769 204 I HA 0.426 4.598 4.170 0.005 0.000 0.298 204 I C -1.173 174.915 176.117 -0.049 0.000 1.128 204 I CA -0.645 60.566 61.300 -0.147 0.000 1.031 204 I CB 1.718 39.652 38.000 -0.110 0.000 1.235 204 I HN 0.347 nan 8.210 nan 0.000 0.423 205 E N 4.252 124.417 120.200 -0.058 0.000 2.314 205 E HA 0.476 4.828 4.350 0.005 0.000 0.272 205 E C -1.406 175.208 176.600 0.024 0.000 0.884 205 E CA -0.747 55.705 56.400 0.086 0.000 0.753 205 E CB 2.497 32.358 29.700 0.269 0.000 1.213 205 E HN 0.675 nan 8.360 nan 0.000 0.432 206 T N -0.595 113.957 114.554 -0.003 0.000 2.887 206 T HA 0.800 5.153 4.350 0.005 0.000 0.292 206 T C -0.334 174.339 174.700 -0.046 0.000 1.087 206 T CA -0.885 61.135 62.100 -0.133 0.000 1.009 206 T CB 1.415 70.190 68.868 -0.154 0.000 1.203 206 T HN 0.370 nan 8.240 nan 0.000 0.518 207 M N 0.792 120.319 119.600 -0.121 0.000 2.421 207 M HA 0.679 5.162 4.480 0.005 0.000 0.287 207 M C -1.167 175.046 176.300 -0.146 0.000 1.183 207 M CA -0.789 54.477 55.300 -0.058 0.000 0.916 207 M CB 2.648 35.327 32.600 0.132 0.000 1.701 207 M HN 1.069 nan 8.290 nan 0.000 0.470 208 A N 2.091 124.714 122.820 -0.328 0.000 2.423 208 A HA 1.030 5.352 4.320 0.005 0.000 0.304 208 A C -1.760 175.403 177.584 -0.701 0.000 1.104 208 A CA -0.445 51.411 52.037 -0.301 0.000 0.757 208 A CB 1.280 20.219 19.000 -0.102 0.000 1.313 208 A HN 0.675 nan 8.150 nan 0.000 0.423 209 F N -0.647 119.288 119.950 -0.025 0.000 2.645 209 F HA 0.604 5.134 4.527 0.004 0.000 0.310 209 F C -0.349 175.458 175.800 0.011 0.000 1.102 209 F CA -0.797 57.205 58.000 0.004 0.000 0.952 209 F CB 2.247 41.249 39.000 0.003 0.000 1.326 209 F HN 0.338 nan 8.300 nan 0.000 0.456 210 V N 2.684 122.718 119.914 0.199 0.000 2.540 210 V HA 0.794 4.917 4.120 0.005 0.000 0.302 210 V C -0.783 175.392 176.094 0.135 0.000 1.035 210 V CA -0.775 61.608 62.300 0.138 0.000 0.873 210 V CB 1.899 33.779 31.823 0.095 0.000 0.992 210 V HN 0.699 nan 8.190 nan 0.000 0.428 211 V N 2.918 122.902 119.914 0.117 0.000 3.074 211 V HA 0.715 4.838 4.120 0.005 0.000 0.314 211 V C -2.791 173.349 176.094 0.077 0.000 1.117 211 V CA -2.861 59.492 62.300 0.088 0.000 1.014 211 V CB 2.145 34.012 31.823 0.073 0.000 1.057 211 V HN 0.642 nan 8.190 nan 0.000 0.438 212 P HA 0.289 nan 4.420 nan 0.000 0.235 212 P C -0.345 176.983 177.300 0.047 0.000 1.765 212 P CA 0.658 63.788 63.100 0.049 0.000 1.034 212 P CB -0.412 31.310 31.700 0.038 0.000 1.984 213 T N -0.701 113.888 114.554 0.057 0.000 2.883 213 T HA 0.478 4.831 4.350 0.005 0.000 0.301 213 T C 0.863 175.594 174.700 0.052 0.000 1.158 213 T CA -0.201 61.929 62.100 0.049 0.000 1.007 213 T CB 1.353 70.252 68.868 0.051 0.000 1.186 213 T HN 0.127 nan 8.240 nan 0.000 0.499 214 T N 0.745 115.321 114.554 0.036 0.000 2.954 214 T HA 0.285 4.638 4.350 0.005 0.000 0.252 214 T C 1.912 176.618 174.700 0.011 0.000 0.983 214 T CA -0.121 61.998 62.100 0.031 0.000 0.941 214 T CB -0.227 68.660 68.868 0.032 0.000 1.141 214 T HN 0.441 nan 8.240 nan 0.000 0.500 215 L N 0.215 121.441 121.223 0.004 0.000 1.961 215 L HA 0.283 4.626 4.340 0.005 0.000 0.210 215 L C 1.151 178.000 176.870 -0.035 0.000 1.072 215 L CA 1.219 56.049 54.840 -0.015 0.000 0.749 215 L CB -0.401 41.644 42.059 -0.023 0.000 0.889 215 L HN 0.324 nan 8.230 nan 0.000 0.432 216 M N -2.635 116.927 119.600 -0.063 0.000 2.644 216 M HA 0.388 4.870 4.480 0.005 0.000 0.273 216 M C -1.215 175.013 176.300 -0.120 0.000 1.253 216 M CA -0.750 54.474 55.300 -0.126 0.000 0.852 216 M CB 2.540 35.090 32.600 -0.082 0.000 1.708 216 M HN -0.092 nan 8.290 nan 0.000 0.471 217 H N 0.205 119.272 119.070 -0.005 0.000 2.495 217 H HA 0.734 5.293 4.556 0.005 0.000 0.350 217 H C -0.984 174.276 175.328 -0.113 0.000 1.202 217 H CA -0.591 55.440 56.048 -0.028 0.000 1.322 217 H CB 1.561 31.311 29.762 -0.020 0.000 1.544 217 H HN 0.313 nan 8.280 nan 0.000 0.565 218 V N 1.716 121.660 119.914 0.050 0.000 2.760 218 V HA 0.217 4.340 4.120 0.005 0.000 0.309 218 V C -0.671 175.429 176.094 0.009 0.000 1.077 218 V CA -0.710 61.587 62.300 -0.006 0.000 0.910 218 V CB 1.935 33.820 31.823 0.102 0.000 1.008 218 V HN 0.802 nan 8.190 nan 0.000 0.424 219 H N 1.382 120.490 119.070 0.062 0.000 2.489 219 H HA 0.528 5.087 4.556 0.004 0.000 0.343 219 H C -0.304 174.988 175.328 -0.059 0.000 1.086 219 H CA -0.454 55.574 56.048 -0.034 0.000 1.198 219 H CB 1.853 31.574 29.762 -0.068 0.000 1.490 219 H HN 0.574 nan 8.280 nan 0.000 0.504 220 S N 3.325 119.040 115.700 0.025 0.000 2.422 220 S HA 0.364 4.837 4.470 0.005 0.000 0.308 220 S C -0.623 173.899 174.600 -0.129 0.000 1.097 220 S CA -0.698 57.483 58.200 -0.032 0.000 1.099 220 S CB 0.003 63.189 63.200 -0.023 0.000 0.976 220 S HN 0.373 nan 8.310 nan 0.000 0.471 221 V N 6.876 126.657 119.914 -0.222 0.000 2.495 221 V HA 0.590 4.713 4.120 0.005 0.000 0.298 221 V C -0.059 175.923 176.094 -0.188 0.000 1.031 221 V CA -0.768 61.325 62.300 -0.346 0.000 0.871 221 V CB 1.786 33.122 31.823 -0.811 0.000 0.988 221 V HN 0.877 nan 8.190 nan 0.000 0.432 222 M N 5.555 125.079 119.600 -0.126 0.000 2.321 222 M HA 0.678 5.161 4.480 0.005 0.000 0.315 222 M C -2.011 174.191 176.300 -0.163 0.000 1.052 222 M CA -0.458 54.735 55.300 -0.179 0.000 0.936 222 M CB 1.821 34.434 32.600 0.022 0.000 1.639 222 M HN 0.463 nan 8.290 nan 0.000 0.433 223 V N 4.362 124.148 119.914 -0.215 0.000 2.483 223 V HA 0.346 4.469 4.120 0.005 0.000 0.297 223 V C -0.492 175.565 176.094 -0.062 0.000 1.027 223 V CA -0.750 61.504 62.300 -0.077 0.000 0.855 223 V CB 1.918 33.759 31.823 0.030 0.000 0.995 223 V HN 0.840 nan 8.190 nan 0.000 0.424 224 E N 3.603 123.831 120.200 0.046 0.000 2.180 224 E HA 0.347 4.699 4.350 0.005 0.000 0.283 224 E C -0.901 175.746 176.600 0.080 0.000 1.061 224 E CA -0.546 55.902 56.400 0.081 0.000 0.861 224 E CB 0.831 30.643 29.700 0.187 0.000 1.056 224 E HN 0.366 nan 8.360 nan 0.000 0.407 225 L N 4.397 125.656 121.223 0.059 0.000 2.349 225 L HA 0.117 4.460 4.340 0.005 0.000 0.275 225 L C 1.291 178.214 176.870 0.089 0.000 1.115 225 L CA 0.515 55.407 54.840 0.086 0.000 0.820 225 L CB 0.928 43.030 42.059 0.072 0.000 1.135 225 L HN 0.564 nan 8.230 nan 0.000 0.445 226 K N 1.204 121.667 120.400 0.104 0.000 2.335 226 K HA 0.224 4.547 4.320 0.005 0.000 0.195 226 K C 0.003 176.646 176.600 0.072 0.000 1.058 226 K CA 0.210 56.540 56.287 0.072 0.000 0.988 226 K CB 0.546 33.077 32.500 0.051 0.000 0.880 226 K HN 0.327 nan 8.250 nan 0.000 0.513 227 K N 2.182 122.657 120.400 0.125 0.000 2.375 227 K HA 0.370 4.692 4.320 0.005 0.000 0.249 227 K C -2.740 173.980 176.600 0.200 0.000 0.942 227 K CA -2.605 53.767 56.287 0.142 0.000 0.806 227 K CB 1.891 34.456 32.500 0.108 0.000 1.227 227 K HN -0.065 nan 8.250 nan 0.000 0.430 228 P HA 0.042 nan 4.420 nan 0.000 0.267 228 P C -1.027 176.317 177.300 0.073 0.000 1.200 228 P CA -0.245 62.908 63.100 0.089 0.000 0.772 228 P CB 0.631 32.367 31.700 0.061 0.000 0.855 229 L N 2.060 123.270 121.223 -0.022 0.000 2.565 229 L HA 0.396 4.738 4.340 0.005 0.000 0.261 229 L C -0.183 176.615 176.870 -0.119 0.000 0.932 229 L CA -0.066 54.681 54.840 -0.155 0.000 0.878 229 L CB 1.950 43.808 42.059 -0.335 0.000 1.333 229 L HN 0.609 nan 8.230 nan 0.000 0.409 230 T N -0.126 114.352 114.554 -0.127 0.000 2.912 230 T HA 0.350 4.703 4.350 0.005 0.000 0.280 230 T C 0.904 175.533 174.700 -0.118 0.000 0.989 230 T CA -0.123 61.924 62.100 -0.089 0.000 0.995 230 T CB 1.423 70.251 68.868 -0.066 0.000 1.077 230 T HN 0.756 nan 8.240 nan 0.000 0.531 231 K N 0.029 120.384 120.400 -0.075 0.000 2.057 231 K HA -0.156 4.167 4.320 0.005 0.000 0.207 231 K C 1.257 177.790 176.600 -0.112 0.000 1.049 231 K CA 1.737 57.978 56.287 -0.078 0.000 0.931 231 K CB -0.329 32.157 32.500 -0.023 0.000 0.714 231 K HN 0.583 nan 8.250 nan 0.000 0.440 232 D N 1.088 121.434 120.400 -0.090 0.000 2.178 232 D HA -0.129 4.513 4.640 0.005 0.000 0.202 232 D C 1.424 177.644 176.300 -0.133 0.000 0.974 232 D CA 0.928 54.873 54.000 -0.091 0.000 0.841 232 D CB -0.202 40.561 40.800 -0.061 0.000 0.953 232 D HN 0.267 nan 8.370 nan 0.000 0.478 233 D N -0.057 120.247 120.400 -0.160 0.000 2.097 233 D HA -0.091 4.551 4.640 0.005 0.000 0.197 233 D C 2.296 178.415 176.300 -0.302 0.000 0.984 233 D CA 0.508 54.385 54.000 -0.205 0.000 0.826 233 D CB -0.271 40.386 40.800 -0.238 0.000 0.973 233 D HN 0.056 nan 8.370 nan 0.000 0.460 234 V N 1.259 120.944 119.914 -0.383 0.000 2.295 234 V HA -0.201 3.922 4.120 0.005 0.000 0.246 234 V C 2.568 178.247 176.094 -0.692 0.000 1.049 234 V CA 1.041 62.963 62.300 -0.629 0.000 1.024 234 V CB -0.326 31.116 31.823 -0.636 0.000 0.648 234 V HN 0.186 nan 8.190 nan 0.000 0.447 235 I N 0.258 120.593 120.570 -0.392 0.000 2.208 235 I HA -0.283 3.890 4.170 0.005 0.000 0.245 235 I C 2.512 178.534 176.117 -0.159 0.000 1.097 235 I CA 2.154 63.319 61.300 -0.226 0.000 1.363 235 I CB -0.439 37.498 38.000 -0.105 0.000 1.051 235 I HN 0.475 nan 8.210 nan 0.000 0.413 236 D N 1.254 121.560 120.400 -0.157 0.000 2.144 236 D HA -0.180 4.462 4.640 0.005 0.000 0.199 236 D C 2.265 178.513 176.300 -0.087 0.000 0.984 236 D CA 1.329 55.269 54.000 -0.099 0.000 0.834 236 D CB 0.080 40.826 40.800 -0.090 0.000 0.955 236 D HN 0.344 nan 8.370 nan 0.000 0.465 237 I N 0.023 120.500 120.570 -0.155 0.000 2.179 237 I HA -0.261 3.912 4.170 0.005 0.000 0.242 237 I C 2.459 178.626 176.117 0.083 0.000 1.088 237 I CA 0.924 62.175 61.300 -0.082 0.000 1.357 237 I CB -0.482 37.417 38.000 -0.167 0.000 1.051 237 I HN 0.025 nan 8.210 nan 0.000 0.409 238 F N 1.102 120.998 119.950 -0.090 0.000 2.134 238 F HA -0.190 4.340 4.527 0.004 0.000 0.299 238 F C 2.541 178.297 175.800 -0.073 0.000 1.097 238 F CA 0.695 58.643 58.000 -0.087 0.000 1.264 238 F CB -0.297 38.632 39.000 -0.117 0.000 1.001 238 F HN 0.102 nan 8.300 nan 0.000 0.479 239 E N 0.035 120.304 120.200 0.114 0.000 2.267 239 E HA -0.180 4.172 4.350 0.005 0.000 0.197 239 E C 0.871 177.480 176.600 0.015 0.000 0.998 239 E CA 0.720 57.136 56.400 0.027 0.000 0.830 239 E CB -0.198 29.496 29.700 -0.011 0.000 0.751 239 E HN 0.431 nan 8.360 nan 0.000 0.491 240 N N 0.569 119.286 118.700 0.029 0.000 2.273 240 N HA 0.047 4.790 4.740 0.005 0.000 0.231 240 N C -0.773 174.754 175.510 0.029 0.000 1.134 240 N CA 0.185 53.239 53.050 0.006 0.000 0.856 240 N CB 1.149 39.624 38.487 -0.019 0.000 1.068 240 N HN -0.081 nan 8.380 nan 0.000 0.510 241 T N 0.238 114.834 114.554 0.070 0.000 2.779 241 T HA 0.121 4.474 4.350 0.005 0.000 0.280 241 T C 0.358 175.108 174.700 0.083 0.000 0.987 241 T CA -0.233 61.925 62.100 0.097 0.000 0.966 241 T CB 2.466 71.412 68.868 0.130 0.000 0.933 241 T HN -0.105 nan 8.240 nan 0.000 0.442 242 T N 2.525 117.156 114.554 0.128 0.000 2.903 242 T HA 0.139 4.492 4.350 0.005 0.000 0.314 242 T C 0.867 175.628 174.700 0.101 0.000 1.078 242 T CA 0.186 62.365 62.100 0.132 0.000 1.114 242 T CB -0.022 68.984 68.868 0.231 0.000 0.987 242 T HN 0.781 nan 8.240 nan 0.000 0.548 243 R N -0.107 120.447 120.500 0.091 0.000 3.758 243 R HA -0.121 4.222 4.340 0.005 0.000 0.299 243 R C -0.903 175.431 176.300 0.056 0.000 1.182 243 R CA 0.328 56.482 56.100 0.090 0.000 0.809 243 R CB -2.304 28.053 30.300 0.096 0.000 1.249 243 R HN 0.336 nan 8.270 nan 0.000 0.497 244 V N 1.127 121.053 119.914 0.020 0.000 2.686 244 V HA 0.570 4.693 4.120 0.005 0.000 0.306 244 V C -0.150 175.905 176.094 -0.064 0.000 1.065 244 V CA -0.723 61.549 62.300 -0.046 0.000 0.894 244 V CB 2.440 34.195 31.823 -0.113 0.000 1.004 244 V HN 0.106 nan 8.190 nan 0.000 0.424 245 L N 4.742 125.910 121.223 -0.093 0.000 2.401 245 L HA 0.609 4.952 4.340 0.005 0.000 0.266 245 L C -1.376 175.329 176.870 -0.274 0.000 0.991 245 L CA -0.789 53.920 54.840 -0.218 0.000 0.818 245 L CB 2.228 44.108 42.059 -0.299 0.000 1.321 245 L HN 0.369 nan 8.230 nan 0.000 0.413 246 L N 2.597 123.593 121.223 -0.379 0.000 2.307 246 L HA 0.516 4.858 4.340 0.005 0.000 0.282 246 L C -0.688 175.802 176.870 -0.633 0.000 1.051 246 L CA 0.320 54.987 54.840 -0.289 0.000 0.804 246 L CB 0.866 42.846 42.059 -0.131 0.000 1.197 246 L HN 0.207 nan 8.230 nan 0.000 0.431 247 F N 0.785 120.480 119.950 -0.424 0.000 2.532 247 F HA 0.479 5.009 4.527 0.005 0.000 0.321 247 F C 0.297 175.986 175.800 -0.184 0.000 1.089 247 F CA -0.749 56.895 58.000 -0.592 0.000 0.926 247 F CB 1.700 40.075 39.000 -1.042 0.000 1.168 247 F HN 0.391 nan 8.300 nan 0.000 0.459 248 E N 2.224 122.522 120.200 0.163 0.000 2.133 248 E HA 0.168 4.521 4.350 0.005 0.000 0.274 248 E C 0.548 177.450 176.600 0.504 0.000 0.930 248 E CA -0.483 56.106 56.400 0.315 0.000 0.770 248 E CB 1.867 31.692 29.700 0.208 0.000 1.104 248 E HN 0.585 nan 8.360 nan 0.000 0.403 249 K N 2.972 123.658 120.400 0.476 0.000 2.103 249 K HA -0.186 4.137 4.320 0.005 0.000 0.207 249 K C 1.045 177.789 176.600 0.239 0.000 1.048 249 K CA 1.236 57.760 56.287 0.394 0.000 0.930 249 K CB 0.298 32.941 32.500 0.237 0.000 0.716 249 K HN 0.384 nan 8.250 nan 0.000 0.444 250 E N 0.662 120.979 120.200 0.195 0.000 2.265 250 E HA -0.126 4.227 4.350 0.005 0.000 0.196 250 E C 1.308 177.978 176.600 0.115 0.000 0.996 250 E CA 0.815 57.290 56.400 0.125 0.000 0.832 250 E CB 0.134 29.895 29.700 0.101 0.000 0.756 250 E HN 0.179 nan 8.360 nan 0.000 0.491 251 K N -0.532 119.974 120.400 0.176 0.000 2.417 251 K HA 0.127 4.450 4.320 0.005 0.000 0.196 251 K C 1.054 177.644 176.600 -0.018 0.000 1.023 251 K CA 0.530 56.896 56.287 0.131 0.000 1.122 251 K CB 0.800 33.456 32.500 0.260 0.000 0.850 251 K HN 0.240 nan 8.250 nan 0.000 0.521 252 G N 0.887 109.680 108.800 -0.013 0.000 2.184 252 G HA2 -0.218 3.745 3.960 0.005 0.000 0.206 252 G HA3 -0.218 3.745 3.960 0.005 0.000 0.206 252 G C -0.056 174.722 174.900 -0.204 0.000 0.995 252 G CA -0.630 44.383 45.100 -0.144 0.000 0.651 252 G HN 0.219 nan 8.290 nan 0.000 0.511 253 F N 2.212 122.276 119.950 0.190 0.000 2.652 253 F HA 0.396 4.926 4.527 0.004 0.000 0.352 253 F C 1.391 177.400 175.800 0.349 0.000 1.259 253 F CA -0.115 58.038 58.000 0.254 0.000 1.249 253 F CB 0.547 39.712 39.000 0.275 0.000 1.628 253 F HN 0.023 nan 8.300 nan 0.000 0.654 254 D N 0.143 120.701 120.400 0.263 0.000 2.224 254 D HA -0.057 4.585 4.640 0.005 0.000 0.205 254 D C 0.860 177.248 176.300 0.147 0.000 0.965 254 D CA 1.059 55.152 54.000 0.155 0.000 0.852 254 D CB 0.418 41.252 40.800 0.057 0.000 0.947 254 D HN 0.441 nan 8.370 nan 0.000 0.494 255 S N -3.388 112.478 115.700 0.278 0.000 2.727 255 S HA 0.200 4.673 4.470 0.005 0.000 0.278 255 S C 1.072 175.896 174.600 0.372 0.000 1.186 255 S CA -0.066 58.298 58.200 0.275 0.000 0.836 255 S CB 0.772 64.036 63.200 0.107 0.000 1.186 255 S HN 0.012 nan 8.310 nan 0.000 0.499 256 T N -1.277 113.450 114.554 0.287 0.000 2.849 256 T HA -0.020 4.333 4.350 0.005 0.000 0.270 256 T C 1.964 176.696 174.700 0.053 0.000 1.066 256 T CA 1.522 63.707 62.100 0.142 0.000 1.130 256 T CB -1.041 67.882 68.868 0.092 0.000 0.864 256 T HN 1.119 nan 8.240 nan 0.000 0.481 257 A N 1.606 124.469 122.820 0.071 0.000 1.898 257 A HA -0.081 4.241 4.320 0.005 0.000 0.216 257 A C 2.425 180.044 177.584 0.058 0.000 1.181 257 A CA 1.572 53.633 52.037 0.041 0.000 0.620 257 A CB -0.763 18.259 19.000 0.037 0.000 0.819 257 A HN 0.503 nan 8.150 nan 0.000 0.442 258 Q N -0.157 119.704 119.800 0.103 0.000 2.167 258 Q HA 0.054 4.397 4.340 0.005 0.000 0.202 258 Q C 1.883 178.053 176.000 0.283 0.000 0.970 258 Q CA 1.128 57.009 55.803 0.130 0.000 0.855 258 Q CB -0.373 28.406 28.738 0.069 0.000 0.911 258 Q HN 0.743 nan 8.270 nan 0.000 0.438 259 I N -0.141 120.533 120.570 0.175 0.000 2.179 259 I HA -0.255 3.918 4.170 0.005 0.000 0.242 259 I C 1.620 177.718 176.117 -0.032 0.000 1.088 259 I CA 0.836 62.048 61.300 -0.147 0.000 1.357 259 I CB -0.283 37.371 38.000 -0.575 0.000 1.051 259 I HN 0.242 nan 8.210 nan 0.000 0.409 260 I N 0.726 121.266 120.570 -0.050 0.000 2.226 260 I HA -0.266 3.907 4.170 0.005 0.000 0.245 260 I C 2.519 178.651 176.117 0.025 0.000 1.100 260 I CA 1.497 62.752 61.300 -0.075 0.000 1.374 260 I CB -1.226 36.704 38.000 -0.118 0.000 1.057 260 I HN 0.266 nan 8.210 nan 0.000 0.413 261 E N 0.937 121.188 120.200 0.085 0.000 2.160 261 E HA -0.281 4.071 4.350 0.005 0.000 0.195 261 E C 2.113 178.811 176.600 0.164 0.000 0.991 261 E CA 1.187 57.646 56.400 0.099 0.000 0.810 261 E CB -0.539 29.215 29.700 0.089 0.000 0.742 261 E HN 0.392 nan 8.360 nan 0.000 0.466 262 F N 0.418 120.472 119.950 0.173 0.000 2.126 262 F HA -0.142 4.388 4.527 0.004 0.000 0.299 262 F C 2.006 177.876 175.800 0.116 0.000 1.096 262 F CA 1.769 59.914 58.000 0.242 0.000 1.255 262 F CB -0.696 38.559 39.000 0.424 0.000 0.997 262 F HN 0.097 nan 8.300 nan 0.000 0.479 263 A N 0.812 123.648 122.820 0.027 0.000 1.930 263 A HA -0.137 4.185 4.320 0.005 0.000 0.217 263 A C 2.357 179.872 177.584 -0.115 0.000 1.175 263 A CA 1.444 53.419 52.037 -0.103 0.000 0.627 263 A CB -0.646 18.329 19.000 -0.042 0.000 0.815 263 A HN 0.454 nan 8.150 nan 0.000 0.443 264 R N -0.290 120.178 120.500 -0.053 0.000 2.075 264 R HA -0.107 4.235 4.340 0.005 0.000 0.232 264 R C 1.425 177.731 176.300 0.010 0.000 1.126 264 R CA 1.377 57.475 56.100 -0.003 0.000 0.963 264 R CB -0.488 29.822 30.300 0.016 0.000 0.858 264 R HN 0.440 nan 8.270 nan 0.000 0.435 265 D N 1.065 121.413 120.400 -0.086 0.000 2.149 265 D HA -0.129 4.514 4.640 0.005 0.000 0.198 265 D C 1.869 177.932 176.300 -0.395 0.000 0.990 265 D CA 0.952 54.849 54.000 -0.172 0.000 0.839 265 D CB -0.109 40.595 40.800 -0.160 0.000 0.948 265 D HN 0.180 nan 8.370 nan 0.000 0.460 266 L N -0.231 120.769 121.223 -0.371 0.000 2.456 266 L HA -0.114 4.229 4.340 0.005 0.000 0.224 266 L C 0.142 176.900 176.870 -0.187 0.000 1.148 266 L CA 0.517 55.150 54.840 -0.345 0.000 0.825 266 L CB -0.440 41.432 42.059 -0.311 0.000 0.937 266 L HN 0.198 nan 8.230 nan 0.000 0.450 267 H N -0.842 118.169 119.070 -0.099 0.000 2.899 267 H HA -0.124 4.434 4.556 0.004 0.000 0.282 267 H C 0.411 175.698 175.328 -0.068 0.000 1.198 267 H CA 0.203 56.207 56.048 -0.074 0.000 1.140 267 H CB -1.640 28.087 29.762 -0.059 0.000 1.317 267 H HN 0.269 nan 8.280 nan 0.000 0.375 268 R N 2.325 122.848 120.500 0.038 0.000 2.537 268 R HA 0.030 4.373 4.340 0.005 0.000 0.280 268 R C 0.986 177.279 176.300 -0.011 0.000 1.058 268 R CA -0.179 55.938 56.100 0.028 0.000 1.057 268 R CB 0.534 30.839 30.300 0.007 0.000 0.973 268 R HN 0.414 nan 8.270 nan 0.000 0.438 269 E N 4.028 124.197 120.200 -0.051 0.000 2.529 269 E HA -0.230 4.123 4.350 0.005 0.000 0.259 269 E C -0.034 176.571 176.600 0.008 0.000 0.966 269 E CA 0.076 56.323 56.400 -0.254 0.000 0.937 269 E CB 0.262 29.649 29.700 -0.522 0.000 0.923 269 E HN 0.576 nan 8.360 nan 0.000 0.468 270 W N 2.404 123.657 121.300 -0.078 0.000 3.962 270 W HA -0.347 4.317 4.660 0.005 0.000 0.305 270 W C 0.663 177.170 176.519 -0.020 0.000 1.121 270 W CA 1.536 58.857 57.345 -0.040 0.000 0.707 270 W CB -2.617 26.820 29.460 -0.039 0.000 2.160 270 W HN 1.065 nan 8.180 nan 0.000 1.520 271 N N -1.420 117.351 118.700 0.118 0.000 2.747 271 N HA -0.244 4.499 4.740 0.005 0.000 0.249 271 N C -0.282 175.231 175.510 0.004 0.000 1.107 271 N CA 1.250 54.315 53.050 0.025 0.000 0.707 271 N CB -1.877 36.602 38.487 -0.014 0.000 1.054 271 N HN 0.153 nan 8.380 nan 0.000 0.555 272 N N 1.147 119.884 118.700 0.063 0.000 2.447 272 N HA 0.086 4.829 4.740 0.005 0.000 0.263 272 N C 0.023 175.414 175.510 -0.199 0.000 1.226 272 N CA 0.065 53.086 53.050 -0.049 0.000 0.906 272 N CB 0.587 38.802 38.487 -0.453 0.000 1.060 272 N HN 0.397 nan 8.380 nan 0.000 0.468 273 L N 4.786 126.056 121.223 0.078 0.000 2.435 273 L HA 0.218 4.561 4.340 0.005 0.000 0.253 273 L C -0.159 176.755 176.870 0.074 0.000 1.087 273 L CA -0.428 54.437 54.840 0.043 0.000 0.950 273 L CB -0.150 41.919 42.059 0.017 0.000 1.304 273 L HN 0.585 nan 8.230 nan 0.000 0.453 274 Y N 0.950 121.373 120.300 0.204 0.000 2.403 274 Y HA -0.123 4.429 4.550 0.005 0.000 0.291 274 Y C 0.907 176.876 175.900 0.116 0.000 1.143 274 Y CA 0.371 58.557 58.100 0.142 0.000 1.257 274 Y CB -0.078 38.463 38.460 0.135 0.000 0.984 274 Y HN 0.510 nan 8.280 nan 0.000 0.550 275 E N 0.182 120.535 120.200 0.255 0.000 2.313 275 E HA 0.218 4.571 4.350 0.005 0.000 0.272 275 E C -0.433 176.228 176.600 0.102 0.000 1.038 275 E CA -0.478 56.023 56.400 0.169 0.000 0.863 275 E CB 0.868 30.663 29.700 0.159 0.000 1.060 275 E HN -0.069 nan 8.360 nan 0.000 0.402 276 I N 1.932 122.534 120.570 0.054 0.000 2.529 276 I HA 0.221 4.394 4.170 0.005 0.000 0.284 276 I C 0.326 176.421 176.117 -0.037 0.000 1.082 276 I CA -0.413 60.886 61.300 -0.002 0.000 1.406 276 I CB 0.145 38.138 38.000 -0.012 0.000 1.405 276 I HN 0.493 nan 8.210 nan 0.000 0.548 277 A N 6.955 129.704 122.820 -0.119 0.000 2.301 277 A HA 0.694 5.017 4.320 0.005 0.000 0.312 277 A C -0.477 176.975 177.584 -0.220 0.000 1.182 277 A CA -0.442 51.487 52.037 -0.179 0.000 0.826 277 A CB 0.971 19.565 19.000 -0.676 0.000 1.134 277 A HN 0.467 nan 8.150 nan 0.000 0.501 278 V N 2.762 122.608 119.914 -0.114 0.000 2.577 278 V HA 0.263 4.386 4.120 0.005 0.000 0.303 278 V C -0.780 175.335 176.094 0.035 0.000 1.042 278 V CA -0.716 61.574 62.300 -0.016 0.000 0.872 278 V CB 1.619 33.416 31.823 -0.044 0.000 0.998 278 V HN 0.924 nan 8.190 nan 0.000 0.423 279 W N 4.405 125.795 121.300 0.151 0.000 2.485 279 W HA 0.210 4.873 4.660 0.004 0.000 0.315 279 W C 1.359 177.967 176.519 0.148 0.000 1.304 279 W CA -0.271 57.160 57.345 0.143 0.000 1.345 279 W CB 0.769 30.300 29.460 0.118 0.000 1.368 279 W HN 0.789 nan 8.180 nan 0.000 0.497 280 K N 2.215 122.784 120.400 0.281 0.000 2.074 280 K HA -0.259 4.064 4.320 0.005 0.000 0.209 280 K C 1.221 177.943 176.600 0.203 0.000 1.048 280 K CA 2.094 58.501 56.287 0.200 0.000 0.926 280 K CB 0.325 32.895 32.500 0.116 0.000 0.713 280 K HN 0.286 nan 8.250 nan 0.000 0.444 281 E N 0.148 120.481 120.200 0.221 0.000 2.265 281 E HA -0.123 4.229 4.350 0.005 0.000 0.196 281 E C 1.836 178.533 176.600 0.160 0.000 0.996 281 E CA 1.331 57.828 56.400 0.162 0.000 0.832 281 E CB -0.013 29.769 29.700 0.137 0.000 0.756 281 E HN 0.445 nan 8.360 nan 0.000 0.491 282 S N 0.186 116.024 115.700 0.230 0.000 2.481 282 S HA -0.017 4.456 4.470 0.005 0.000 0.231 282 S C 0.941 175.699 174.600 0.263 0.000 0.996 282 S CA -0.020 58.313 58.200 0.222 0.000 0.942 282 S CB -0.351 63.022 63.200 0.289 0.000 0.768 282 S HN 0.122 nan 8.310 nan 0.000 0.520 283 I N 3.472 124.198 120.570 0.259 0.000 2.494 283 I HA 0.211 4.384 4.170 0.005 0.000 0.289 283 I C -0.098 176.120 176.117 0.168 0.000 1.106 283 I CA 0.048 61.488 61.300 0.233 0.000 1.369 283 I CB -0.129 37.948 38.000 0.128 0.000 1.410 283 I HN 0.290 nan 8.210 nan 0.000 0.523 284 N N 6.746 125.579 118.700 0.222 0.000 2.277 284 N HA 0.545 5.287 4.740 0.005 0.000 0.286 284 N C -1.191 174.478 175.510 0.266 0.000 1.140 284 N CA -0.601 52.562 53.050 0.188 0.000 0.799 284 N CB 2.935 41.510 38.487 0.146 0.000 1.596 284 N HN 0.208 nan 8.380 nan 0.000 0.473 285 I N 1.617 122.298 120.570 0.185 0.000 2.406 285 I HA 0.287 4.459 4.170 0.005 0.000 0.290 285 I C -0.444 175.792 176.117 0.199 0.000 0.999 285 I CA -0.327 61.084 61.300 0.186 0.000 1.124 285 I CB 1.270 39.316 38.000 0.077 0.000 1.289 285 I HN 0.068 nan 8.210 nan 0.000 0.441 286 K N 5.135 125.710 120.400 0.292 0.000 2.579 286 K HA 0.667 4.990 4.320 0.005 0.000 0.250 286 K C 0.335 177.055 176.600 0.200 0.000 0.952 286 K CA -0.175 56.250 56.287 0.231 0.000 0.857 286 K CB 1.560 34.215 32.500 0.257 0.000 1.123 286 K HN 0.819 nan 8.250 nan 0.000 0.433 287 G N 3.885 112.756 108.800 0.119 0.000 2.536 287 G HA2 -0.361 3.601 3.960 0.005 0.000 0.280 287 G HA3 -0.361 3.601 3.960 0.005 0.000 0.280 287 G C 0.089 175.035 174.900 0.077 0.000 1.152 287 G CA 0.376 45.530 45.100 0.090 0.000 0.970 287 G HN 0.668 nan 8.290 nan 0.000 0.549 288 N N 1.306 120.046 118.700 0.067 0.000 2.376 288 N HA 0.249 4.992 4.740 0.005 0.000 0.249 288 N C 0.378 175.906 175.510 0.031 0.000 1.140 288 N CA 0.119 53.199 53.050 0.050 0.000 0.870 288 N CB 0.242 38.756 38.487 0.046 0.000 1.124 288 N HN 0.746 nan 8.380 nan 0.000 0.505 289 R N 0.224 120.741 120.500 0.028 0.000 2.621 289 R HA 0.415 4.758 4.340 0.005 0.000 0.292 289 R C -1.142 175.063 176.300 -0.158 0.000 0.969 289 R CA -0.778 55.255 56.100 -0.112 0.000 0.887 289 R CB 2.484 32.668 30.300 -0.193 0.000 1.180 289 R HN 0.128 nan 8.270 nan 0.000 0.450 290 L N 3.662 124.725 121.223 -0.266 0.000 2.325 290 L HA 0.609 4.952 4.340 0.005 0.000 0.278 290 L C -1.540 175.153 176.870 -0.295 0.000 1.023 290 L CA -0.452 54.324 54.840 -0.107 0.000 0.811 290 L CB 1.054 43.113 42.059 -0.000 0.000 1.249 290 L HN 0.547 nan 8.230 nan 0.000 0.431 291 F N 4.434 124.498 119.950 0.191 0.000 2.565 291 F HA 0.599 5.129 4.527 0.004 0.000 0.313 291 F C -0.530 175.457 175.800 0.312 0.000 1.091 291 F CA -0.569 57.540 58.000 0.181 0.000 0.915 291 F CB 1.799 40.864 39.000 0.109 0.000 1.208 291 F HN 0.444 nan 8.300 nan 0.000 0.453 292 Y N 0.080 120.557 120.300 0.296 0.000 2.641 292 Y HA 0.822 5.376 4.550 0.006 0.000 0.333 292 Y C -2.079 173.970 175.900 0.249 0.000 1.174 292 Y CA -1.946 56.318 58.100 0.272 0.000 1.057 292 Y CB 1.117 39.766 38.460 0.315 0.000 1.322 292 Y HN 0.457 nan 8.280 nan 0.000 0.457 293 I N 3.089 123.904 120.570 0.409 0.000 2.509 293 I HA 0.476 4.649 4.170 0.005 0.000 0.293 293 I C -0.966 175.443 176.117 0.487 0.000 1.020 293 I CA -0.860 60.634 61.300 0.323 0.000 1.088 293 I CB 2.181 40.342 38.000 0.268 0.000 1.267 293 I HN 0.804 nan 8.210 nan 0.000 0.430 294 Q N 5.139 125.138 119.800 0.331 0.000 2.456 294 Q HA 0.918 5.261 4.340 0.005 0.000 0.283 294 Q C -1.754 174.272 176.000 0.044 0.000 1.084 294 Q CA -1.122 54.795 55.803 0.191 0.000 0.801 294 Q CB 2.908 31.749 28.738 0.171 0.000 1.434 294 Q HN 0.669 nan 8.270 nan 0.000 0.419 295 A N 1.016 123.752 122.820 -0.140 0.000 2.386 295 A HA 0.725 5.048 4.320 0.005 0.000 0.311 295 A C -1.406 176.055 177.584 -0.205 0.000 1.068 295 A CA -0.754 51.175 52.037 -0.182 0.000 0.743 295 A CB 2.287 21.154 19.000 -0.222 0.000 1.258 295 A HN 0.632 nan 8.150 nan 0.000 0.429 296 V N 2.830 122.639 119.914 -0.177 0.000 2.487 296 V HA 0.393 4.516 4.120 0.005 0.000 0.298 296 V C -0.397 175.673 176.094 -0.039 0.000 1.028 296 V CA -0.544 61.711 62.300 -0.076 0.000 0.860 296 V CB 1.404 33.221 31.823 -0.010 0.000 0.991 296 V HN 0.995 nan 8.190 nan 0.000 0.427 297 H N 7.198 126.198 119.070 -0.118 0.000 3.067 297 H HA 0.191 4.749 4.556 0.004 0.000 0.265 297 H C 1.090 176.357 175.328 -0.102 0.000 1.234 297 H CA -0.448 55.521 56.048 -0.132 0.000 1.452 297 H CB 1.171 30.866 29.762 -0.111 0.000 1.527 297 H HN 0.896 nan 8.280 nan 0.000 0.486 298 Q N 3.774 123.459 119.800 -0.192 0.000 2.291 298 Q HA -0.197 4.146 4.340 0.005 0.000 0.206 298 Q C 0.692 176.542 176.000 -0.249 0.000 0.976 298 Q CA 1.362 57.065 55.803 -0.168 0.000 0.875 298 Q CB -0.116 28.527 28.738 -0.158 0.000 0.927 298 Q HN 0.762 nan 8.270 nan 0.000 0.450 299 E N 0.933 120.829 120.200 -0.506 0.000 2.208 299 E HA -0.063 4.290 4.350 0.005 0.000 0.193 299 E C 1.491 177.819 176.600 -0.453 0.000 0.988 299 E CA 1.380 57.497 56.400 -0.471 0.000 0.828 299 E CB 0.231 29.659 29.700 -0.454 0.000 0.763 299 E HN 0.640 nan 8.360 nan 0.000 0.478 300 S N 0.010 115.359 115.700 -0.584 0.000 2.649 300 S HA -0.050 4.422 4.470 0.005 0.000 0.246 300 S C 1.476 176.109 174.600 0.055 0.000 1.057 300 S CA 0.054 58.125 58.200 -0.215 0.000 1.051 300 S CB 0.199 63.196 63.200 -0.339 0.000 1.018 300 S HN 0.243 nan 8.310 nan 0.000 0.569 301 D N 3.258 123.651 120.400 -0.011 0.000 2.123 301 D HA -0.166 4.477 4.640 0.005 0.000 0.196 301 D C 1.848 178.235 176.300 0.145 0.000 0.992 301 D CA 2.030 56.098 54.000 0.113 0.000 0.833 301 D CB -0.674 40.175 40.800 0.081 0.000 0.954 301 D HN 0.572 nan 8.370 nan 0.000 0.455 302 V N -1.768 118.208 119.914 0.104 0.000 3.573 302 V HA -0.006 4.117 4.120 0.005 0.000 0.270 302 V C 2.342 178.501 176.094 0.108 0.000 1.221 302 V CA -0.059 62.306 62.300 0.110 0.000 1.163 302 V CB -0.584 31.292 31.823 0.089 0.000 0.847 302 V HN -0.009 nan 8.190 nan 0.000 0.468 303 I N 1.806 122.458 120.570 0.137 0.000 2.099 303 I HA -0.072 4.100 4.170 0.005 0.000 0.239 303 I C 0.611 176.754 176.117 0.042 0.000 1.066 303 I CA 1.507 62.873 61.300 0.110 0.000 1.324 303 I CB -2.751 35.386 38.000 0.229 0.000 1.037 303 I HN 0.346 nan 8.210 nan 0.000 0.401 304 P HA -0.165 nan 4.420 nan 0.000 0.218 304 P C 1.320 178.663 177.300 0.071 0.000 1.148 304 P CA 1.437 64.522 63.100 -0.024 0.000 0.822 304 P CB -0.128 31.542 31.700 -0.050 0.000 0.784 305 E N 0.162 120.438 120.200 0.127 0.000 2.085 305 E HA -0.160 4.193 4.350 0.005 0.000 0.194 305 E C 1.934 178.629 176.600 0.159 0.000 0.994 305 E CA 0.804 57.349 56.400 0.241 0.000 0.801 305 E CB -0.898 28.952 29.700 0.249 0.000 0.743 305 E HN 0.438 nan 8.360 nan 0.000 0.453 306 N N 0.668 119.400 118.700 0.052 0.000 2.142 306 N HA -0.107 4.636 4.740 0.005 0.000 0.186 306 N C 1.889 177.365 175.510 -0.057 0.000 1.023 306 N CA 0.783 53.808 53.050 -0.041 0.000 0.852 306 N CB -0.000 38.470 38.487 -0.028 0.000 0.998 306 N HN 0.126 nan 8.380 nan 0.000 0.424 307 I N 2.012 122.577 120.570 -0.007 0.000 2.179 307 I HA -0.203 3.970 4.170 0.005 0.000 0.242 307 I C 1.677 177.811 176.117 0.028 0.000 1.088 307 I CA 1.356 62.654 61.300 -0.003 0.000 1.357 307 I CB -1.167 36.831 38.000 -0.004 0.000 1.051 307 I HN 0.040 nan 8.210 nan 0.000 0.409 308 D N 1.081 121.540 120.400 0.098 0.000 2.144 308 D HA -0.087 4.556 4.640 0.005 0.000 0.200 308 D C 2.271 178.633 176.300 0.103 0.000 0.978 308 D CA 1.431 55.577 54.000 0.244 0.000 0.833 308 D CB -0.009 41.050 40.800 0.431 0.000 0.961 308 D HN 0.292 nan 8.370 nan 0.000 0.470 309 A N 0.811 123.441 122.820 -0.316 0.000 1.933 309 A HA -0.144 4.179 4.320 0.005 0.000 0.218 309 A C 2.354 179.697 177.584 -0.402 0.000 1.175 309 A CA 0.806 52.312 52.037 -0.884 0.000 0.628 309 A CB -0.670 17.707 19.000 -1.039 0.000 0.814 309 A HN 0.194 nan 8.150 nan 0.000 0.444 310 I N -0.889 119.573 120.570 -0.180 0.000 2.226 310 I HA -0.269 3.904 4.170 0.005 0.000 0.245 310 I C 2.770 178.936 176.117 0.081 0.000 1.100 310 I CA 1.253 62.541 61.300 -0.021 0.000 1.374 310 I CB -0.296 37.721 38.000 0.029 0.000 1.057 310 I HN 0.313 nan 8.210 nan 0.000 0.413 311 R N 0.633 121.176 120.500 0.073 0.000 2.075 311 R HA -0.087 4.256 4.340 0.005 0.000 0.232 311 R C 2.427 178.781 176.300 0.089 0.000 1.126 311 R CA 1.410 57.594 56.100 0.140 0.000 0.963 311 R CB -0.452 29.968 30.300 0.201 0.000 0.858 311 R HN 0.345 nan 8.270 nan 0.000 0.435 312 A N 1.308 124.074 122.820 -0.090 0.000 1.898 312 A HA -0.142 4.180 4.320 0.005 0.000 0.216 312 A C 2.207 179.643 177.584 -0.246 0.000 1.181 312 A CA 1.284 53.105 52.037 -0.360 0.000 0.620 312 A CB -0.397 18.122 19.000 -0.802 0.000 0.819 312 A HN 0.168 nan 8.150 nan 0.000 0.442 313 M N -2.168 117.265 119.600 -0.277 0.000 2.213 313 M HA -0.042 4.441 4.480 0.005 0.000 0.263 313 M C 0.857 176.899 176.300 -0.429 0.000 1.062 313 M CA 1.313 56.388 55.300 -0.376 0.000 1.105 313 M CB -0.166 32.148 32.600 -0.478 0.000 1.385 313 M HN 0.394 nan 8.290 nan 0.000 0.417 314 F N 0.396 120.276 119.950 -0.117 0.000 2.641 314 F HA 0.152 4.682 4.527 0.005 0.000 0.302 314 F C 0.301 176.072 175.800 -0.048 0.000 1.098 314 F CA -0.321 57.630 58.000 -0.081 0.000 1.318 314 F CB -0.280 38.675 39.000 -0.075 0.000 1.035 314 F HN 0.112 nan 8.300 nan 0.000 0.551 315 E N 0.659 120.904 120.200 0.075 0.000 2.165 315 E HA -0.260 4.093 4.350 0.005 0.000 0.203 315 E C 0.895 177.560 176.600 0.109 0.000 1.335 315 E CA 0.096 56.541 56.400 0.076 0.000 0.708 315 E CB -1.611 28.115 29.700 0.043 0.000 1.105 315 E HN 0.528 nan 8.360 nan 0.000 0.346 316 L N -1.231 120.070 121.223 0.131 0.000 2.446 316 L HA 0.299 4.642 4.340 0.005 0.000 0.219 316 L C 1.004 177.931 176.870 0.096 0.000 1.116 316 L CA 0.726 55.626 54.840 0.100 0.000 0.844 316 L CB 0.108 42.218 42.059 0.085 0.000 0.970 316 L HN 0.350 nan 8.230 nan 0.000 0.457 317 A N -1.340 121.564 122.820 0.140 0.000 2.601 317 A HA 0.463 4.786 4.320 0.005 0.000 0.291 317 A C -1.624 176.046 177.584 0.143 0.000 1.075 317 A CA -0.787 51.317 52.037 0.111 0.000 0.671 317 A CB 0.937 19.980 19.000 0.072 0.000 1.277 317 A HN -0.105 nan 8.150 nan 0.000 0.417 318 D N 0.973 121.405 120.400 0.053 0.000 2.339 318 D HA 0.189 4.832 4.640 0.005 0.000 0.245 318 D C 1.252 177.372 176.300 -0.300 0.000 1.115 318 D CA -0.134 53.869 54.000 0.005 0.000 0.917 318 D CB 1.481 42.297 40.800 0.027 0.000 1.192 318 D HN 0.662 nan 8.370 nan 0.000 0.428 319 K N 1.527 121.583 120.400 -0.574 0.000 2.005 319 K HA -0.250 4.072 4.320 0.005 0.000 0.229 319 K C 1.761 177.810 176.600 -0.919 0.000 1.050 319 K CA 2.049 57.554 56.287 -1.303 0.000 0.994 319 K CB -0.273 31.718 32.500 -0.848 0.000 0.736 319 K HN 0.529 nan 8.250 nan 0.000 0.448 320 W N 1.230 122.356 121.300 -0.289 0.000 2.425 320 W HA -0.105 4.558 4.660 0.005 0.000 0.277 320 W C 2.065 178.501 176.519 -0.139 0.000 1.231 320 W CA 0.503 57.742 57.345 -0.177 0.000 1.248 320 W CB -0.103 29.296 29.460 -0.103 0.000 1.117 320 W HN 0.309 nan 8.180 nan 0.000 0.568 321 D N -0.438 119.979 120.400 0.029 0.000 2.117 321 D HA -0.178 4.465 4.640 0.005 0.000 0.198 321 D C 2.218 178.509 176.300 -0.015 0.000 0.982 321 D CA 1.780 55.794 54.000 0.023 0.000 0.828 321 D CB -0.827 39.983 40.800 0.017 0.000 0.967 321 D HN 0.045 nan 8.370 nan 0.000 0.464 322 S N 0.178 115.823 115.700 -0.092 0.000 2.343 322 S HA -0.114 4.358 4.470 0.005 0.000 0.219 322 S C 2.208 176.785 174.600 -0.039 0.000 1.033 322 S CA 0.753 58.921 58.200 -0.054 0.000 1.014 322 S CB -0.348 62.820 63.200 -0.052 0.000 0.915 322 S HN 0.172 nan 8.310 nan 0.000 0.435 323 I N 1.432 121.942 120.570 -0.100 0.000 2.248 323 I HA -0.212 3.961 4.170 0.005 0.000 0.248 323 I C 2.482 178.625 176.117 0.043 0.000 1.107 323 I CA 1.197 62.478 61.300 -0.033 0.000 1.373 323 I CB -0.342 37.603 38.000 -0.090 0.000 1.055 323 I HN 0.268 nan 8.210 nan 0.000 0.418 324 K N 0.965 121.407 120.400 0.071 0.000 2.057 324 K HA -0.191 4.132 4.320 0.005 0.000 0.206 324 K C 2.015 178.639 176.600 0.039 0.000 1.050 324 K CA 1.266 57.597 56.287 0.074 0.000 0.935 324 K CB -0.448 32.098 32.500 0.077 0.000 0.715 324 K HN 0.327 nan 8.250 nan 0.000 0.439 325 K N 0.819 121.234 120.400 0.025 0.000 2.002 325 K HA -0.099 4.223 4.320 0.005 0.000 0.209 325 K C 2.067 178.669 176.600 0.003 0.000 1.048 325 K CA 1.750 58.045 56.287 0.013 0.000 0.930 325 K CB -0.076 32.430 32.500 0.009 0.000 0.714 325 K HN 0.004 nan 8.250 nan 0.000 0.438 326 T N 1.450 116.005 114.554 0.001 0.000 2.684 326 T HA -0.117 4.236 4.350 0.005 0.000 0.267 326 T C 1.580 176.262 174.700 -0.029 0.000 1.036 326 T CA 1.608 63.698 62.100 -0.017 0.000 1.148 326 T CB -0.434 68.430 68.868 -0.005 0.000 0.863 326 T HN 0.294 nan 8.240 nan 0.000 0.436 327 N N 0.996 119.695 118.700 -0.002 0.000 2.104 327 N HA -0.077 4.666 4.740 0.005 0.000 0.190 327 N C 1.834 177.353 175.510 0.015 0.000 1.024 327 N CA 0.876 53.932 53.050 0.009 0.000 0.853 327 N CB -0.263 38.252 38.487 0.047 0.000 1.008 327 N HN 0.180 nan 8.380 nan 0.000 0.424 328 K N 1.067 121.478 120.400 0.018 0.000 2.032 328 K HA -0.065 4.258 4.320 0.005 0.000 0.209 328 K C 2.027 178.637 176.600 0.016 0.000 1.048 328 K CA 1.417 57.717 56.287 0.022 0.000 0.927 328 K CB -0.548 31.963 32.500 0.018 0.000 0.712 328 K HN 0.337 nan 8.250 nan 0.000 0.441 329 S N 0.400 116.097 115.700 -0.005 0.000 2.419 329 S HA -0.101 4.371 4.470 0.005 0.000 0.233 329 S C 1.940 176.541 174.600 0.001 0.000 1.016 329 S CA 0.969 59.159 58.200 -0.017 0.000 0.974 329 S CB -0.282 62.888 63.200 -0.051 0.000 0.786 329 S HN 0.335 nan 8.310 nan 0.000 0.492 330 L N 0.546 121.765 121.223 -0.006 0.000 2.640 330 L HA 0.380 4.723 4.340 0.005 0.000 0.230 330 L C 1.475 178.431 176.870 0.142 0.000 1.123 330 L CA 0.183 55.044 54.840 0.034 0.000 0.900 330 L CB -0.454 41.450 42.059 -0.258 0.000 1.146 330 L HN 0.537 nan 8.230 nan 0.000 0.484 331 G N 0.982 109.843 108.800 0.103 0.000 2.298 331 G HA2 -0.266 3.697 3.960 0.005 0.000 0.287 331 G HA3 -0.266 3.697 3.960 0.005 0.000 0.287 331 G C 0.652 175.642 174.900 0.151 0.000 1.075 331 G CA 0.369 45.542 45.100 0.121 0.000 0.960 331 G HN 0.341 nan 8.290 nan 0.000 0.502 332 I N -1.131 119.517 120.570 0.131 0.000 2.277 332 I HA 0.212 4.385 4.170 0.005 0.000 0.243 332 I C 1.746 177.937 176.117 0.124 0.000 1.094 332 I CA 1.101 62.495 61.300 0.157 0.000 1.393 332 I CB -0.191 37.883 38.000 0.122 0.000 1.078 332 I HN 0.457 nan 8.210 nan 0.000 0.417 333 L N 0.000 121.276 121.223 0.088 0.000 2.949 333 L HA 0.000 4.343 4.340 0.005 0.000 0.249 333 L CA 0.000 54.879 54.840 0.066 0.000 0.813 333 L CB 0.000 42.099 42.059 0.067 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502