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 1vrn_1_M DATA FIRST_RESID 1 DATA SEQUENCE ADYQTIYTQI QARGPHITVS GEWGDNDRVG KPFYSYWLGK IGDAQIGPIY DATA SEQUENCE LGASGIAAFA FGSTAILIIL FNMAAEVHFD PLQFFRQFFW LGLYPPKAQY DATA SEQUENCE GMGIPPLHDG GWWLMAGLFM TLSLGSWWIR VYSRARALGL GTHIAWNFAA DATA SEQUENCE AIFFVLCIGC IHPTLVGSWS EGVPFGIWPH IDWLTAFSIR YGNFYYCPWH DATA SEQUENCE GFSIGFAYGC GLLFAAHGAT ILAVARFGGD REIEQITDRG TAVERAALFW DATA SEQUENCE RWTIGFNATI ESVHRWGWFF SLMVMVSASV GILLTGTFVD NWYLWCVKHG DATA SEQUENCE AAPDYPAYLP ATPDPASLPG APK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.277 177.584 -0.512 0.000 1.274 1 A CA 0.000 51.806 52.037 -0.384 0.000 0.836 1 A CB 0.000 18.720 19.000 -0.468 0.000 0.831 2 D N 1.280 121.465 120.400 -0.357 0.000 2.422 2 D HA 0.341 4.981 4.640 0.001 0.000 0.227 2 D C 0.332 176.470 176.300 -0.271 0.000 1.190 2 D CA 0.049 53.886 54.000 -0.271 0.000 0.905 2 D CB 0.001 40.690 40.800 -0.186 0.000 1.034 2 D HN 0.411 nan 8.370 nan 0.000 0.507 3 Y N 1.627 121.881 120.300 -0.076 0.000 2.333 3 Y HA -0.162 4.389 4.550 0.001 0.000 0.290 3 Y C 2.337 178.124 175.900 -0.189 0.000 1.144 3 Y CA 0.744 58.793 58.100 -0.084 0.000 1.228 3 Y CB -0.049 38.357 38.460 -0.089 0.000 0.985 3 Y HN 0.417 nan 8.280 nan 0.000 0.542 4 Q N -0.416 119.338 119.800 -0.075 0.000 2.226 4 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 4 Q C 2.219 178.163 176.000 -0.093 0.000 0.975 4 Q CA 1.847 57.568 55.803 -0.138 0.000 0.866 4 Q CB -0.848 27.820 28.738 -0.117 0.000 0.915 4 Q HN 0.666 nan 8.270 nan 0.000 0.440 5 T N -2.601 111.912 114.554 -0.068 0.000 3.055 5 T HA 0.068 4.419 4.350 0.001 0.000 0.265 5 T C 1.891 176.596 174.700 0.008 0.000 1.111 5 T CA 0.349 62.422 62.100 -0.044 0.000 1.118 5 T CB -0.075 68.755 68.868 -0.063 0.000 0.909 5 T HN 0.142 nan 8.240 nan 0.000 0.501 6 I N -0.396 120.213 120.570 0.065 0.000 2.385 6 I HA 0.234 4.404 4.170 0.001 0.000 0.244 6 I C 0.724 177.005 176.117 0.273 0.000 1.089 6 I CA 0.215 61.624 61.300 0.182 0.000 1.410 6 I CB 0.151 38.340 38.000 0.315 0.000 1.117 6 I HN 0.404 nan 8.210 nan 0.000 0.429 7 Y N -1.796 118.523 120.300 0.032 0.000 2.713 7 Y HA 0.436 4.986 4.550 0.001 0.000 0.335 7 Y C -0.824 175.074 175.900 -0.004 0.000 1.222 7 Y CA -1.865 56.240 58.100 0.008 0.000 1.061 7 Y CB 0.219 38.686 38.460 0.011 0.000 1.314 7 Y HN -0.337 nan 8.280 nan 0.000 0.453 8 T N 3.222 117.676 114.554 -0.167 0.000 2.738 8 T HA 0.156 4.507 4.350 0.001 0.000 0.294 8 T C 0.746 175.254 174.700 -0.320 0.000 0.914 8 T CA -0.217 61.736 62.100 -0.245 0.000 1.052 8 T CB 0.761 69.562 68.868 -0.111 0.000 0.897 8 T HN 0.733 nan 8.240 nan 0.000 0.522 9 Q N 2.605 122.123 119.800 -0.469 0.000 2.061 9 Q HA -0.001 4.340 4.340 0.001 0.000 0.204 9 Q C 0.350 176.293 176.000 -0.094 0.000 0.984 9 Q CA 1.113 56.738 55.803 -0.297 0.000 0.846 9 Q CB 0.045 28.626 28.738 -0.261 0.000 0.902 9 Q HN 0.653 nan 8.270 nan 0.000 0.421 10 I N 1.213 121.726 120.570 -0.094 0.000 2.448 10 I HA 0.177 4.347 4.170 0.001 0.000 0.281 10 I C -0.572 175.518 176.117 -0.045 0.000 1.027 10 I CA -0.480 60.793 61.300 -0.046 0.000 1.111 10 I CB 1.623 39.598 38.000 -0.042 0.000 1.236 10 I HN 0.058 nan 8.210 nan 0.000 0.452 11 Q N 3.960 123.745 119.800 -0.025 0.000 2.306 11 Q HA 0.690 5.030 4.340 0.001 0.000 0.241 11 Q C -0.213 175.778 176.000 -0.016 0.000 0.948 11 Q CA -0.521 55.267 55.803 -0.026 0.000 0.886 11 Q CB 2.093 30.817 28.738 -0.024 0.000 1.227 11 Q HN 0.769 nan 8.270 nan 0.000 0.457 12 A N 2.307 125.113 122.820 -0.022 0.000 2.337 12 A HA 0.772 5.093 4.320 0.001 0.000 0.331 12 A C -0.784 176.777 177.584 -0.039 0.000 1.137 12 A CA -0.732 51.288 52.037 -0.028 0.000 0.807 12 A CB 1.204 20.189 19.000 -0.025 0.000 1.250 12 A HN 0.565 nan 8.150 nan 0.000 0.468 13 R N -0.007 120.456 120.500 -0.062 0.000 2.673 13 R HA 0.755 5.095 4.340 0.001 0.000 0.281 13 R C -0.334 175.914 176.300 -0.087 0.000 0.991 13 R CA -0.231 55.800 56.100 -0.115 0.000 0.896 13 R CB 2.011 32.206 30.300 -0.176 0.000 1.201 13 R HN 1.246 nan 8.270 nan 0.000 0.457 14 G N 1.738 110.491 108.800 -0.079 0.000 2.608 14 G HA2 0.531 4.492 3.960 0.001 0.000 0.291 14 G HA3 0.531 4.492 3.960 0.001 0.000 0.291 14 G C -2.688 172.217 174.900 0.008 0.000 1.425 14 G CA -0.804 44.276 45.100 -0.033 0.000 0.787 14 G HN 0.372 nan 8.290 nan 0.000 0.484 15 P HA 0.116 nan 4.420 nan 0.000 0.264 15 P C -0.085 177.285 177.300 0.117 0.000 1.183 15 P CA 0.034 63.186 63.100 0.085 0.000 0.763 15 P CB 0.274 31.991 31.700 0.029 0.000 0.807 16 H N 2.447 121.577 119.070 0.100 0.000 2.871 16 H HA 0.220 4.776 4.556 0.001 0.000 0.355 16 H C -0.191 175.168 175.328 0.051 0.000 1.092 16 H CA -0.256 55.856 56.048 0.107 0.000 1.420 16 H CB 0.355 30.193 29.762 0.127 0.000 1.400 16 H HN 0.291 nan 8.280 nan 0.000 0.604 17 I N 2.226 122.768 120.570 -0.046 0.000 2.488 17 I HA 0.181 4.351 4.170 0.001 0.000 0.299 17 I C 0.067 176.122 176.117 -0.104 0.000 0.984 17 I CA -0.458 60.772 61.300 -0.117 0.000 1.250 17 I CB 1.749 39.723 38.000 -0.043 0.000 1.389 17 I HN 0.580 nan 8.210 nan 0.000 0.488 18 T N 4.709 119.186 114.554 -0.127 0.000 2.949 18 T HA 0.343 4.693 4.350 0.001 0.000 0.300 18 T C -0.515 174.142 174.700 -0.072 0.000 0.988 18 T CA -0.412 61.644 62.100 -0.072 0.000 0.993 18 T CB 1.535 70.362 68.868 -0.067 0.000 0.984 18 T HN 0.151 nan 8.240 nan 0.000 0.442 19 V N 3.240 123.112 119.914 -0.070 0.000 2.383 19 V HA 0.425 4.545 4.120 0.001 0.000 0.275 19 V C 0.749 176.783 176.094 -0.101 0.000 1.036 19 V CA -0.591 61.658 62.300 -0.085 0.000 0.889 19 V CB 1.530 33.297 31.823 -0.093 0.000 0.985 19 V HN 0.944 nan 8.190 nan 0.000 0.459 20 S N 4.244 119.888 115.700 -0.093 0.000 2.549 20 S HA 0.494 4.964 4.470 0.001 0.000 0.283 20 S C 0.457 174.964 174.600 -0.155 0.000 1.320 20 S CA 0.056 58.196 58.200 -0.101 0.000 1.058 20 S CB 0.482 63.640 63.200 -0.069 0.000 0.882 20 S HN 1.014 nan 8.310 nan 0.000 0.498 21 G N 2.793 111.469 108.800 -0.207 0.000 2.461 21 G HA2 0.357 4.317 3.960 0.001 0.000 0.329 21 G HA3 0.357 4.317 3.960 0.001 0.000 0.329 21 G C 0.322 175.049 174.900 -0.289 0.000 1.170 21 G CA -0.646 44.250 45.100 -0.340 0.000 0.935 21 G HN 0.833 nan 8.290 nan 0.000 0.492 22 E N -0.829 119.149 120.200 -0.370 0.000 2.267 22 E HA -0.047 4.304 4.350 0.001 0.000 0.197 22 E C 0.027 176.697 176.600 0.116 0.000 0.998 22 E CA 1.371 57.708 56.400 -0.104 0.000 0.830 22 E CB -0.014 29.688 29.700 0.003 0.000 0.751 22 E HN 0.555 nan 8.360 nan 0.000 0.491 23 W N -3.116 118.164 121.300 -0.033 0.000 3.066 23 W HA 0.514 5.174 4.660 0.001 0.000 0.330 23 W C 0.334 176.865 176.519 0.019 0.000 1.253 23 W CA -0.486 56.860 57.345 0.001 0.000 1.187 23 W CB 0.309 29.776 29.460 0.012 0.000 1.434 23 W HN -0.018 nan 8.180 nan 0.000 0.572 24 G N 0.594 109.616 108.800 0.370 0.000 2.179 24 G HA2 -0.363 3.597 3.960 0.001 0.000 0.260 24 G HA3 -0.363 3.597 3.960 0.001 0.000 0.260 24 G C 0.594 175.661 174.900 0.278 0.000 0.977 24 G CA 0.575 45.919 45.100 0.406 0.000 0.641 24 G HN 0.627 nan 8.290 nan 0.000 0.533 25 D N 0.702 121.175 120.400 0.121 0.000 2.182 25 D HA -0.079 4.561 4.640 0.001 0.000 0.201 25 D C 2.058 178.421 176.300 0.105 0.000 0.986 25 D CA 1.171 55.220 54.000 0.080 0.000 0.847 25 D CB -0.144 40.675 40.800 0.032 0.000 0.942 25 D HN 0.508 nan 8.370 nan 0.000 0.467 26 N N 0.760 119.524 118.700 0.107 0.000 2.521 26 N HA -0.069 4.672 4.740 0.001 0.000 0.188 26 N C 0.293 175.843 175.510 0.067 0.000 1.146 26 N CA 0.452 53.548 53.050 0.077 0.000 0.893 26 N CB 0.198 38.723 38.487 0.064 0.000 0.975 26 N HN 0.235 nan 8.380 nan 0.000 0.451 27 D N -0.115 120.345 120.400 0.101 0.000 2.339 27 D HA 0.088 4.728 4.640 0.001 0.000 0.217 27 D C 0.177 176.468 176.300 -0.014 0.000 1.050 27 D CA 0.084 54.080 54.000 -0.007 0.000 0.856 27 D CB 0.430 41.154 40.800 -0.127 0.000 0.922 27 D HN 0.030 nan 8.370 nan 0.000 0.518 28 R N 0.686 121.247 120.500 0.102 0.000 2.340 28 R HA 0.452 4.793 4.340 0.001 0.000 0.300 28 R C -0.707 175.618 176.300 0.042 0.000 1.069 28 R CA -0.227 55.936 56.100 0.104 0.000 0.984 28 R CB 1.550 31.927 30.300 0.128 0.000 1.003 28 R HN -0.088 nan 8.270 nan 0.000 0.459 29 V N 1.590 121.515 119.914 0.019 0.000 2.914 29 V HA 0.785 4.905 4.120 0.001 0.000 0.314 29 V C 0.389 176.490 176.094 0.011 0.000 1.084 29 V CA -0.345 61.957 62.300 0.004 0.000 0.963 29 V CB 1.950 33.758 31.823 -0.025 0.000 1.025 29 V HN 1.069 nan 8.190 nan 0.000 0.432 30 G N 2.414 111.218 108.800 0.008 0.000 2.541 30 G HA2 -0.003 3.957 3.960 0.001 0.000 0.686 30 G HA3 -0.003 3.957 3.960 0.001 0.000 0.686 30 G C -1.119 173.784 174.900 0.006 0.000 1.286 30 G CA -0.319 44.789 45.100 0.014 0.000 0.894 30 G HN 0.906 nan 8.290 nan 0.000 0.575 31 K N 0.906 121.316 120.400 0.016 0.000 2.450 31 K HA 0.602 4.922 4.320 0.001 0.000 0.257 31 K C -2.481 174.134 176.600 0.025 0.000 0.953 31 K CA -1.902 54.380 56.287 -0.009 0.000 0.844 31 K CB 1.638 34.142 32.500 0.005 0.000 1.103 31 K HN 0.292 nan 8.250 nan 0.000 0.429 32 P HA -0.001 nan 4.420 nan 0.000 0.263 32 P C -1.134 176.094 177.300 -0.120 0.000 1.195 32 P CA 0.118 63.104 63.100 -0.191 0.000 0.762 32 P CB 0.070 31.568 31.700 -0.337 0.000 0.799 33 F N 1.866 121.618 119.950 -0.332 0.000 2.579 33 F HA 0.724 5.252 4.527 0.001 0.000 0.324 33 F C -1.097 174.466 175.800 -0.394 0.000 1.058 33 F CA -1.593 56.295 58.000 -0.186 0.000 0.944 33 F CB 0.934 39.911 39.000 -0.039 0.000 1.245 33 F HN 0.170 nan 8.300 nan 0.000 0.477 34 Y N 0.181 120.517 120.300 0.060 0.000 2.468 34 Y HA 0.605 5.155 4.550 0.001 0.000 0.342 34 Y C -0.005 175.940 175.900 0.075 0.000 1.021 34 Y CA -1.351 56.731 58.100 -0.030 0.000 1.079 34 Y CB 2.035 40.505 38.460 0.017 0.000 1.226 34 Y HN 0.780 nan 8.280 nan 0.000 0.460 35 S N 1.760 117.555 115.700 0.158 0.000 2.530 35 S HA 0.186 4.657 4.470 0.001 0.000 0.322 35 S C 0.288 174.996 174.600 0.181 0.000 1.085 35 S CA -0.559 57.761 58.200 0.199 0.000 1.096 35 S CB 0.169 63.457 63.200 0.146 0.000 0.988 35 S HN 0.675 nan 8.310 nan 0.000 0.466 36 Y N 5.198 125.535 120.300 0.061 0.000 2.181 36 Y HA -0.072 4.479 4.550 0.001 0.000 0.288 36 Y C 1.128 176.901 175.900 -0.212 0.000 1.146 36 Y CA 1.783 59.814 58.100 -0.115 0.000 1.164 36 Y CB -0.226 38.091 38.460 -0.239 0.000 0.982 36 Y HN 0.838 nan 8.280 nan 0.000 0.515 37 W N -0.637 120.645 121.300 -0.030 0.000 2.418 37 W HA -0.088 4.572 4.660 0.001 0.000 0.292 37 W C 2.196 178.658 176.519 -0.096 0.000 1.213 37 W CA 0.877 58.150 57.345 -0.119 0.000 1.283 37 W CB -0.639 28.831 29.460 0.016 0.000 1.119 37 W HN 0.130 nan 8.180 nan 0.000 0.542 38 L N 0.647 121.955 121.223 0.142 0.000 2.131 38 L HA 0.081 4.422 4.340 0.001 0.000 0.210 38 L C 2.198 179.072 176.870 0.007 0.000 1.092 38 L CA 2.303 57.189 54.840 0.077 0.000 0.759 38 L CB -1.243 40.852 42.059 0.059 0.000 0.903 38 L HN 0.001 nan 8.230 nan 0.000 0.435 39 G N -0.950 107.817 108.800 -0.055 0.000 2.625 39 G HA2 -0.174 3.786 3.960 0.001 0.000 0.214 39 G HA3 -0.174 3.786 3.960 0.001 0.000 0.214 39 G C 1.550 176.379 174.900 -0.118 0.000 1.132 39 G CA 0.260 45.309 45.100 -0.085 0.000 0.782 39 G HN 0.285 nan 8.290 nan 0.000 0.538 40 K N 0.413 120.738 120.400 -0.126 0.000 2.103 40 K HA 0.057 4.378 4.320 0.001 0.000 0.204 40 K C 2.006 178.642 176.600 0.061 0.000 1.052 40 K CA 0.933 57.198 56.287 -0.035 0.000 0.945 40 K CB -0.007 32.499 32.500 0.010 0.000 0.722 40 K HN 0.675 nan 8.250 nan 0.000 0.443 41 I N -3.926 116.673 120.570 0.047 0.000 4.050 41 I HA 0.388 4.558 4.170 0.001 0.000 0.327 41 I C 0.420 176.553 176.117 0.027 0.000 1.473 41 I CA -0.538 60.793 61.300 0.052 0.000 1.124 41 I CB 1.090 39.128 38.000 0.063 0.000 1.129 41 I HN -0.082 nan 8.210 nan 0.000 0.428 42 G N 0.362 109.170 108.800 0.014 0.000 2.554 42 G HA2 0.129 4.089 3.960 0.001 0.000 0.306 42 G HA3 0.129 4.089 3.960 0.001 0.000 0.306 42 G C -2.081 172.821 174.900 0.003 0.000 1.320 42 G CA -0.484 44.622 45.100 0.010 0.000 0.800 42 G HN 0.033 nan 8.290 nan 0.000 0.481 43 D N 0.283 120.685 120.400 0.003 0.000 2.389 43 D HA 0.409 5.049 4.640 0.001 0.000 0.247 43 D C 1.430 177.730 176.300 -0.000 0.000 1.128 43 D CA 0.435 54.439 54.000 0.007 0.000 0.884 43 D CB 1.755 42.556 40.800 0.003 0.000 1.194 43 D HN 0.478 nan 8.370 nan 0.000 0.441 44 A N 4.162 127.007 122.820 0.042 0.000 2.066 44 A HA -0.120 4.201 4.320 0.001 0.000 0.218 44 A C 1.228 178.793 177.584 -0.032 0.000 1.157 44 A CA 0.636 52.712 52.037 0.066 0.000 0.670 44 A CB -0.174 18.929 19.000 0.172 0.000 0.804 44 A HN 0.701 nan 8.150 nan 0.000 0.453 45 Q N 0.290 120.029 119.800 -0.101 0.000 2.304 45 Q HA 0.472 4.812 4.340 0.001 0.000 0.260 45 Q C -1.299 174.427 176.000 -0.457 0.000 0.965 45 Q CA 0.001 55.507 55.803 -0.495 0.000 0.898 45 Q CB 0.372 28.908 28.738 -0.337 0.000 1.196 45 Q HN 0.515 nan 8.270 nan 0.000 0.402 46 I N 3.971 124.111 120.570 -0.717 0.000 2.436 46 I HA 0.521 4.692 4.170 0.001 0.000 0.289 46 I C 0.417 176.260 176.117 -0.458 0.000 1.010 46 I CA -0.295 60.633 61.300 -0.619 0.000 1.098 46 I CB 1.653 39.047 38.000 -1.009 0.000 1.266 46 I HN 0.957 nan 8.210 nan 0.000 0.434 47 G N 7.181 115.865 108.800 -0.195 0.000 2.828 47 G HA2 -0.133 3.827 3.960 0.001 0.000 0.463 47 G HA3 -0.133 3.827 3.960 0.001 0.000 0.463 47 G C -2.950 171.898 174.900 -0.087 0.000 1.394 47 G CA -0.976 44.082 45.100 -0.071 0.000 0.862 47 G HN 0.456 nan 8.290 nan 0.000 0.540 48 P HA 0.588 nan 4.420 nan 0.000 0.286 48 P C -0.130 177.195 177.300 0.041 0.000 1.293 48 P CA -0.435 62.674 63.100 0.016 0.000 0.770 48 P CB 1.067 32.782 31.700 0.025 0.000 1.206 49 I N -0.874 119.730 120.570 0.056 0.000 2.740 49 I HA 0.347 4.517 4.170 0.001 0.000 0.303 49 I C -0.999 175.181 176.117 0.105 0.000 1.044 49 I CA -1.427 59.922 61.300 0.083 0.000 1.064 49 I CB 1.893 39.937 38.000 0.073 0.000 1.249 49 I HN 0.223 nan 8.210 nan 0.000 0.433 50 Y N 6.380 126.680 120.300 -0.000 0.000 2.304 50 Y HA 0.364 4.914 4.550 0.001 0.000 0.328 50 Y C -0.553 175.343 175.900 -0.008 0.000 1.123 50 Y CA -0.072 58.021 58.100 -0.012 0.000 1.218 50 Y CB 1.084 39.522 38.460 -0.036 0.000 1.207 50 Y HN 0.543 nan 8.280 nan 0.000 0.495 51 L N 4.047 124.889 121.223 -0.636 0.000 2.452 51 L HA 0.665 5.005 4.340 0.001 0.000 0.194 51 L C 0.979 177.393 176.870 -0.759 0.000 1.251 51 L CA 0.883 55.424 54.840 -0.498 0.000 2.559 51 L CB -0.983 40.887 42.059 -0.315 0.000 2.362 51 L HN 0.951 nan 8.230 nan 0.000 1.086 52 G N -1.825 106.616 108.800 -0.598 0.000 2.712 52 G HA2 0.093 4.054 3.960 0.001 0.000 0.686 52 G HA3 0.093 4.054 3.960 0.001 0.000 0.686 52 G C 0.506 175.342 174.900 -0.107 0.000 1.321 52 G CA 0.093 44.976 45.100 -0.361 0.000 0.813 52 G HN 0.752 nan 8.290 nan 0.000 0.599 53 A N 0.593 123.410 122.820 -0.005 0.000 1.877 53 A HA 0.116 4.437 4.320 0.001 0.000 0.216 53 A C 2.842 180.475 177.584 0.081 0.000 1.186 53 A CA 3.002 55.058 52.037 0.032 0.000 0.620 53 A CB -0.809 18.218 19.000 0.046 0.000 0.822 53 A HN 1.653 nan 8.150 nan 0.000 0.443 54 S N -0.399 115.371 115.700 0.116 0.000 2.353 54 S HA -0.103 4.367 4.470 0.001 0.000 0.222 54 S C 2.112 176.835 174.600 0.204 0.000 1.035 54 S CA 1.346 59.644 58.200 0.164 0.000 1.025 54 S CB -0.855 62.430 63.200 0.142 0.000 0.902 54 S HN 0.788 nan 8.310 nan 0.000 0.440 55 G N 1.540 110.427 108.800 0.145 0.000 2.421 55 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 55 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 55 G C 1.365 176.500 174.900 0.392 0.000 1.171 55 G CA 0.797 46.069 45.100 0.286 0.000 0.775 55 G HN 0.476 nan 8.290 nan 0.000 0.543 56 I N 1.399 122.066 120.570 0.162 0.000 2.163 56 I HA -0.211 3.960 4.170 0.001 0.000 0.243 56 I C 3.330 179.531 176.117 0.139 0.000 1.085 56 I CA 1.067 62.430 61.300 0.105 0.000 1.347 56 I CB -0.292 37.708 38.000 -0.001 0.000 1.044 56 I HN 0.255 nan 8.210 nan 0.000 0.408 57 A N 0.791 123.671 122.820 0.101 0.000 1.908 57 A HA -0.208 4.113 4.320 0.001 0.000 0.218 57 A C 2.561 180.211 177.584 0.110 0.000 1.181 57 A CA 1.994 54.014 52.037 -0.027 0.000 0.627 57 A CB -0.907 18.144 19.000 0.085 0.000 0.818 57 A HN 0.453 nan 8.150 nan 0.000 0.445 58 A N -1.084 121.965 122.820 0.381 0.000 1.883 58 A HA -0.088 4.233 4.320 0.001 0.000 0.217 58 A C 1.957 179.727 177.584 0.310 0.000 1.186 58 A CA 1.734 54.057 52.037 0.477 0.000 0.624 58 A CB -0.824 18.596 19.000 0.701 0.000 0.822 58 A HN 0.474 nan 8.150 nan 0.000 0.444 59 F N 0.029 120.091 119.950 0.187 0.000 2.234 59 F HA -0.044 4.484 4.527 0.001 0.000 0.299 59 F C 2.719 178.537 175.800 0.030 0.000 1.087 59 F CA 0.817 58.874 58.000 0.095 0.000 1.340 59 F CB -0.433 38.615 39.000 0.079 0.000 1.031 59 F HN 0.271 nan 8.300 nan 0.000 0.500 60 A N -0.224 122.668 122.820 0.120 0.000 1.855 60 A HA -0.138 4.182 4.320 0.001 0.000 0.215 60 A C 1.996 179.565 177.584 -0.026 0.000 1.191 60 A CA 1.426 53.431 52.037 -0.054 0.000 0.613 60 A CB -1.198 17.651 19.000 -0.252 0.000 0.829 60 A HN 0.262 nan 8.150 nan 0.000 0.442 61 F N 0.486 120.528 119.950 0.153 0.000 2.146 61 F HA 0.017 4.544 4.527 0.001 0.000 0.298 61 F C 2.668 178.532 175.800 0.107 0.000 1.096 61 F CA 0.706 58.835 58.000 0.215 0.000 1.275 61 F CB -1.199 37.951 39.000 0.249 0.000 1.008 61 F HN 0.259 nan 8.300 nan 0.000 0.480 62 G N -0.968 107.966 108.800 0.223 0.000 2.418 62 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 62 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 62 G C 1.885 176.774 174.900 -0.019 0.000 1.158 62 G CA 1.074 46.202 45.100 0.047 0.000 0.771 62 G HN 0.347 nan 8.290 nan 0.000 0.545 63 S N 0.332 116.026 115.700 -0.010 0.000 2.382 63 S HA -0.110 4.360 4.470 0.001 0.000 0.228 63 S C 2.542 177.093 174.600 -0.081 0.000 1.027 63 S CA 1.677 59.863 58.200 -0.024 0.000 0.991 63 S CB -0.380 62.831 63.200 0.020 0.000 0.823 63 S HN 0.462 nan 8.310 nan 0.000 0.469 64 T N 2.380 116.852 114.554 -0.136 0.000 2.737 64 T HA -0.024 4.327 4.350 0.001 0.000 0.265 64 T C 2.198 176.717 174.700 -0.301 0.000 1.038 64 T CA 1.211 63.119 62.100 -0.320 0.000 1.144 64 T CB -0.540 67.931 68.868 -0.661 0.000 0.866 64 T HN 0.461 nan 8.240 nan 0.000 0.434 65 A N 1.311 124.019 122.820 -0.186 0.000 1.883 65 A HA -0.060 4.260 4.320 0.001 0.000 0.217 65 A C 2.309 179.765 177.584 -0.213 0.000 1.186 65 A CA 1.365 53.299 52.037 -0.172 0.000 0.624 65 A CB -0.890 18.043 19.000 -0.110 0.000 0.822 65 A HN 0.523 nan 8.150 nan 0.000 0.444 66 I N -0.403 120.082 120.570 -0.141 0.000 2.208 66 I HA -0.275 3.895 4.170 0.001 0.000 0.245 66 I C 2.374 178.472 176.117 -0.033 0.000 1.097 66 I CA 1.212 62.460 61.300 -0.087 0.000 1.363 66 I CB -0.346 37.631 38.000 -0.039 0.000 1.051 66 I HN 0.305 nan 8.210 nan 0.000 0.413 67 L N 0.244 121.444 121.223 -0.039 0.000 2.093 67 L HA -0.199 4.142 4.340 0.001 0.000 0.208 67 L C 2.502 179.377 176.870 0.008 0.000 1.085 67 L CA 1.316 56.181 54.840 0.041 0.000 0.755 67 L CB -0.390 41.634 42.059 -0.058 0.000 0.904 67 L HN 0.226 nan 8.230 nan 0.000 0.435 68 I N -0.125 120.358 120.570 -0.145 0.000 2.226 68 I HA -0.315 3.856 4.170 0.001 0.000 0.245 68 I C 2.378 178.427 176.117 -0.113 0.000 1.100 68 I CA 1.528 62.714 61.300 -0.190 0.000 1.374 68 I CB -0.182 37.744 38.000 -0.123 0.000 1.057 68 I HN 0.186 nan 8.210 nan 0.000 0.413 69 I N 0.390 120.895 120.570 -0.109 0.000 2.202 69 I HA -0.278 3.893 4.170 0.001 0.000 0.242 69 I C 2.454 178.612 176.117 0.068 0.000 1.091 69 I CA 1.363 62.623 61.300 -0.068 0.000 1.368 69 I CB -0.337 37.569 38.000 -0.156 0.000 1.058 69 I HN 0.164 nan 8.210 nan 0.000 0.410 70 L N -0.356 120.948 121.223 0.134 0.000 2.042 70 L HA -0.224 4.116 4.340 0.001 0.000 0.210 70 L C 2.565 179.527 176.870 0.154 0.000 1.076 70 L CA 1.479 56.458 54.840 0.232 0.000 0.749 70 L CB -0.571 41.620 42.059 0.220 0.000 0.893 70 L HN 0.137 nan 8.230 nan 0.000 0.432 71 F N 0.326 120.252 119.950 -0.039 0.000 2.146 71 F HA -0.180 4.348 4.527 0.001 0.000 0.298 71 F C 2.539 178.307 175.800 -0.053 0.000 1.096 71 F CA 1.332 59.301 58.000 -0.051 0.000 1.275 71 F CB -0.488 38.418 39.000 -0.157 0.000 1.008 71 F HN 0.140 nan 8.300 nan 0.000 0.480 72 N N -0.270 118.468 118.700 0.063 0.000 2.244 72 N HA -0.130 4.610 4.740 0.001 0.000 0.183 72 N C 1.881 177.428 175.510 0.062 0.000 1.016 72 N CA 1.176 54.233 53.050 0.011 0.000 0.866 72 N CB -0.193 38.295 38.487 0.002 0.000 0.980 72 N HN 0.328 nan 8.380 nan 0.000 0.430 73 M N 0.531 120.207 119.600 0.127 0.000 2.132 73 M HA -0.048 4.432 4.480 0.001 0.000 0.263 73 M C 2.381 178.826 176.300 0.241 0.000 1.065 73 M CA 1.065 56.489 55.300 0.206 0.000 1.122 73 M CB -0.206 32.579 32.600 0.308 0.000 1.365 73 M HN 0.082 nan 8.290 nan 0.000 0.411 74 A N 0.531 123.440 122.820 0.149 0.000 1.940 74 A HA -0.079 4.241 4.320 0.001 0.000 0.219 74 A C 2.354 179.607 177.584 -0.553 0.000 1.176 74 A CA 1.921 53.879 52.037 -0.131 0.000 0.631 74 A CB -0.893 17.917 19.000 -0.317 0.000 0.814 74 A HN 0.503 nan 8.150 nan 0.000 0.446 75 A N -0.505 121.931 122.820 -0.639 0.000 1.972 75 A HA -0.163 4.158 4.320 0.001 0.000 0.219 75 A C 1.906 179.293 177.584 -0.329 0.000 1.169 75 A CA 1.560 53.098 52.037 -0.832 0.000 0.635 75 A CB -0.494 18.331 19.000 -0.291 0.000 0.810 75 A HN 0.627 nan 8.150 nan 0.000 0.446 76 E N -0.378 119.762 120.200 -0.100 0.000 2.160 76 E HA -0.133 4.218 4.350 0.001 0.000 0.195 76 E C 1.177 177.794 176.600 0.029 0.000 0.991 76 E CA 1.548 57.962 56.400 0.024 0.000 0.810 76 E CB -0.123 29.646 29.700 0.114 0.000 0.742 76 E HN 0.615 nan 8.360 nan 0.000 0.466 77 V N -2.574 117.353 119.914 0.021 0.000 3.099 77 V HA 0.154 4.274 4.120 0.001 0.000 0.356 77 V C 0.347 176.489 176.094 0.080 0.000 1.364 77 V CA -0.017 62.332 62.300 0.081 0.000 1.229 77 V CB -0.680 31.243 31.823 0.167 0.000 1.227 77 V HN 0.366 nan 8.190 nan 0.000 0.493 78 H N 0.664 119.629 119.070 -0.175 0.000 2.776 78 H HA -0.285 4.271 4.556 0.001 0.000 0.300 78 H C 0.286 175.604 175.328 -0.016 0.000 1.161 78 H CA 0.587 56.555 56.048 -0.132 0.000 1.147 78 H CB -0.976 28.805 29.762 0.031 0.000 1.366 78 H HN 0.711 nan 8.280 nan 0.000 0.397 79 F N -1.735 118.248 119.950 0.055 0.000 3.034 79 F HA -0.257 4.271 4.527 0.001 0.000 0.286 79 F C 0.809 176.557 175.800 -0.087 0.000 0.804 79 F CA 1.425 59.376 58.000 -0.082 0.000 1.161 79 F CB -1.428 37.487 39.000 -0.142 0.000 1.317 79 F HN 0.415 nan 8.300 nan 0.000 0.453 80 D N 1.330 121.783 120.400 0.089 0.000 2.316 80 D HA 0.172 4.812 4.640 0.001 0.000 0.245 80 D C -1.454 174.920 176.300 0.124 0.000 1.171 80 D CA -1.589 52.460 54.000 0.083 0.000 0.856 80 D CB 1.565 42.420 40.800 0.093 0.000 1.090 80 D HN -0.049 nan 8.370 nan 0.000 0.476 81 P HA -0.158 nan 4.420 nan 0.000 0.215 81 P C 1.581 178.998 177.300 0.195 0.000 1.157 81 P CA 0.432 63.596 63.100 0.107 0.000 0.868 81 P CB 0.257 31.971 31.700 0.024 0.000 0.788 82 L N -0.487 120.818 121.223 0.135 0.000 2.046 82 L HA -0.167 4.173 4.340 0.001 0.000 0.208 82 L C 2.103 179.100 176.870 0.212 0.000 1.077 82 L CA 2.001 56.931 54.840 0.149 0.000 0.747 82 L CB -1.402 40.709 42.059 0.086 0.000 0.896 82 L HN -0.098 nan 8.230 nan 0.000 0.432 83 Q N -1.427 118.484 119.800 0.185 0.000 2.230 83 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 83 Q C 2.148 178.290 176.000 0.237 0.000 0.963 83 Q CA 1.331 57.237 55.803 0.171 0.000 0.866 83 Q CB -0.526 28.291 28.738 0.132 0.000 0.931 83 Q HN 0.555 nan 8.270 nan 0.000 0.452 84 F N 0.360 120.402 119.950 0.153 0.000 2.113 84 F HA -0.196 4.331 4.527 0.001 0.000 0.297 84 F C 1.988 177.953 175.800 0.275 0.000 1.103 84 F CA 0.946 59.063 58.000 0.194 0.000 1.248 84 F CB -0.351 38.741 39.000 0.155 0.000 0.999 84 F HN 0.037 nan 8.300 nan 0.000 0.475 85 F N 1.259 121.312 119.950 0.172 0.000 2.102 85 F HA -0.139 4.389 4.527 0.001 0.000 0.298 85 F C 2.787 178.611 175.800 0.040 0.000 1.105 85 F CA 2.122 60.150 58.000 0.047 0.000 1.239 85 F CB -0.689 38.351 39.000 0.067 0.000 0.991 85 F HN -0.102 nan 8.300 nan 0.000 0.474 86 R N 0.271 120.861 120.500 0.150 0.000 2.070 86 R HA -0.187 4.153 4.340 0.001 0.000 0.233 86 R C 1.893 178.210 176.300 0.028 0.000 1.137 86 R CA 2.148 58.272 56.100 0.039 0.000 0.945 86 R CB -0.464 29.880 30.300 0.074 0.000 0.845 86 R HN 0.423 nan 8.270 nan 0.000 0.430 87 Q N -0.451 119.396 119.800 0.078 0.000 2.403 87 Q HA -0.027 4.313 4.340 0.001 0.000 0.203 87 Q C 1.326 177.508 176.000 0.304 0.000 0.932 87 Q CA -0.126 55.782 55.803 0.175 0.000 0.945 87 Q CB 0.050 28.847 28.738 0.098 0.000 1.045 87 Q HN 0.244 nan 8.270 nan 0.000 0.511 88 F N 1.226 121.147 119.950 -0.048 0.000 2.050 88 F HA -0.363 4.164 4.527 0.001 0.000 0.294 88 F C 1.478 177.333 175.800 0.091 0.000 1.113 88 F CA 1.762 59.670 58.000 -0.154 0.000 1.225 88 F CB -0.317 38.533 39.000 -0.248 0.000 0.953 88 F HN 0.085 nan 8.300 nan 0.000 0.501 89 F N -0.505 119.304 119.950 -0.236 0.000 2.154 89 F HA -0.267 4.260 4.527 0.001 0.000 0.301 89 F C 2.362 177.871 175.800 -0.485 0.000 1.087 89 F CA 1.101 58.683 58.000 -0.696 0.000 1.274 89 F CB -1.392 36.885 39.000 -1.205 0.000 1.009 89 F HN 0.200 nan 8.300 nan 0.000 0.485 90 W N 0.312 121.724 121.300 0.187 0.000 2.800 90 W HA 0.123 4.784 4.660 0.001 0.000 0.249 90 W C 0.396 176.994 176.519 0.131 0.000 1.294 90 W CA 0.178 57.702 57.345 0.297 0.000 1.402 90 W CB -0.440 29.185 29.460 0.275 0.000 1.126 90 W HN -0.135 nan 8.180 nan 0.000 0.652 91 L N 0.250 121.563 121.223 0.151 0.000 2.418 91 L HA 0.689 5.030 4.340 0.001 0.000 0.265 91 L C 0.695 177.526 176.870 -0.065 0.000 1.143 91 L CA -0.041 54.835 54.840 0.059 0.000 0.809 91 L CB 0.481 42.522 42.059 -0.030 0.000 1.124 91 L HN -0.228 nan 8.230 nan 0.000 0.456 92 G N 1.592 110.371 108.800 -0.035 0.000 2.576 92 G HA2 0.501 4.461 3.960 0.001 0.000 0.290 92 G HA3 0.501 4.461 3.960 0.001 0.000 0.290 92 G C -2.306 172.464 174.900 -0.218 0.000 1.442 92 G CA -0.610 44.346 45.100 -0.240 0.000 0.792 92 G HN 0.331 nan 8.290 nan 0.000 0.491 93 L N 0.819 121.952 121.223 -0.150 0.000 2.294 93 L HA 0.753 5.094 4.340 0.001 0.000 0.283 93 L C -1.380 175.555 176.870 0.109 0.000 1.015 93 L CA -1.328 53.585 54.840 0.121 0.000 0.831 93 L CB 0.298 42.521 42.059 0.273 0.000 1.217 93 L HN 0.487 nan 8.230 nan 0.000 0.420 94 Y N 5.342 125.802 120.300 0.267 0.000 2.376 94 Y HA 0.652 5.203 4.550 0.001 0.000 0.325 94 Y C -1.985 173.867 175.900 -0.080 0.000 1.199 94 Y CA -2.254 55.898 58.100 0.087 0.000 1.206 94 Y CB 0.580 39.069 38.460 0.050 0.000 1.229 94 Y HN 0.550 nan 8.280 nan 0.000 0.480 95 P HA 0.095 nan 4.420 nan 0.000 0.275 95 P C -2.593 174.616 177.300 -0.151 0.000 1.266 95 P CA -1.308 61.332 63.100 -0.766 0.000 0.793 95 P CB -0.117 30.885 31.700 -1.163 0.000 1.074 96 P HA 0.011 nan 4.420 nan 0.000 0.264 96 P C 0.038 177.351 177.300 0.021 0.000 1.193 96 P CA 0.516 63.684 63.100 0.115 0.000 0.763 96 P CB 0.817 32.709 31.700 0.321 0.000 0.810 97 K N 1.913 122.316 120.400 0.005 0.000 2.137 97 K HA 0.105 4.426 4.320 0.001 0.000 0.202 97 K C 1.215 177.742 176.600 -0.123 0.000 1.052 97 K CA 0.501 56.756 56.287 -0.054 0.000 0.961 97 K CB 0.107 32.577 32.500 -0.051 0.000 0.741 97 K HN 0.547 nan 8.250 nan 0.000 0.452 98 A N 1.263 123.951 122.820 -0.220 0.000 2.271 98 A HA 0.174 4.495 4.320 0.001 0.000 0.288 98 A C -0.419 176.795 177.584 -0.616 0.000 1.094 98 A CA -0.282 51.496 52.037 -0.432 0.000 0.828 98 A CB 0.645 19.306 19.000 -0.565 0.000 1.091 98 A HN 0.063 nan 8.150 nan 0.000 0.493 99 Q N 0.318 119.822 119.800 -0.494 0.000 2.361 99 Q HA 0.422 4.762 4.340 0.001 0.000 0.250 99 Q C -1.443 174.345 176.000 -0.354 0.000 1.023 99 Q CA 0.553 56.157 55.803 -0.332 0.000 0.915 99 Q CB -0.005 28.631 28.738 -0.169 0.000 1.238 99 Q HN 0.619 nan 8.270 nan 0.000 0.451 100 Y N 2.393 122.720 120.300 0.046 0.000 2.481 100 Y HA 0.404 4.955 4.550 0.001 0.000 0.247 100 Y C 1.433 177.371 175.900 0.064 0.000 1.151 100 Y CA 0.090 58.225 58.100 0.058 0.000 1.238 100 Y CB 0.417 38.925 38.460 0.081 0.000 1.179 100 Y HN 0.835 nan 8.280 nan 0.000 0.524 101 G N 0.914 109.796 108.800 0.138 0.000 2.556 101 G HA2 -0.327 3.633 3.960 0.001 0.000 0.283 101 G HA3 -0.327 3.633 3.960 0.001 0.000 0.283 101 G C 0.809 175.762 174.900 0.088 0.000 1.177 101 G CA 0.450 45.588 45.100 0.064 0.000 0.978 101 G HN 0.046 nan 8.290 nan 0.000 0.554 102 M N 2.688 122.318 119.600 0.049 0.000 2.495 102 M HA 0.243 4.723 4.480 0.001 0.000 0.237 102 M C 1.731 178.235 176.300 0.341 0.000 1.131 102 M CA 0.485 55.819 55.300 0.057 0.000 1.032 102 M CB -0.756 31.814 32.600 -0.051 0.000 1.513 102 M HN 0.814 nan 8.290 nan 0.000 0.488 103 G N 1.313 110.278 108.800 0.275 0.000 2.380 103 G HA2 0.304 4.264 3.960 0.001 0.000 0.242 103 G HA3 0.304 4.264 3.960 0.001 0.000 0.242 103 G C 0.100 175.119 174.900 0.197 0.000 1.298 103 G CA -0.538 44.686 45.100 0.207 0.000 0.878 103 G HN 0.365 nan 8.290 nan 0.000 0.542 104 I N 4.695 125.307 120.570 0.070 0.000 2.664 104 I HA 0.030 4.200 4.170 0.001 0.000 0.284 104 I C -1.178 174.834 176.117 -0.175 0.000 1.154 104 I CA -0.978 60.284 61.300 -0.064 0.000 1.402 104 I CB 0.459 38.401 38.000 -0.096 0.000 1.395 104 I HN 0.356 nan 8.210 nan 0.000 0.545 105 P HA 0.229 nan 4.420 nan 0.000 0.274 105 P C -2.549 174.542 177.300 -0.348 0.000 1.237 105 P CA -1.321 61.517 63.100 -0.436 0.000 0.793 105 P CB -0.008 31.601 31.700 -0.152 0.000 0.977 106 P HA 0.111 nan 4.420 nan 0.000 0.272 106 P C 1.298 178.489 177.300 -0.181 0.000 1.230 106 P CA -0.198 62.770 63.100 -0.220 0.000 0.788 106 P CB 0.946 32.569 31.700 -0.127 0.000 0.949 107 L N 0.888 122.033 121.223 -0.130 0.000 2.081 107 L HA -0.212 4.129 4.340 0.001 0.000 0.212 107 L C 2.583 179.531 176.870 0.131 0.000 1.080 107 L CA 1.584 56.296 54.840 -0.213 0.000 0.754 107 L CB -1.091 40.744 42.059 -0.373 0.000 0.893 107 L HN 0.623 nan 8.230 nan 0.000 0.433 108 H N -1.856 117.298 119.070 0.141 0.000 2.547 108 H HA -0.015 4.542 4.556 0.001 0.000 0.272 108 H C -0.060 175.395 175.328 0.213 0.000 0.989 108 H CA 0.764 56.946 56.048 0.223 0.000 1.214 108 H CB -0.077 29.788 29.762 0.173 0.000 1.389 108 H HN 0.259 nan 8.280 nan 0.000 0.577 109 D N -0.833 119.400 120.400 -0.278 0.000 2.849 109 D HA 0.289 4.930 4.640 0.001 0.000 0.314 109 D C 0.963 177.296 176.300 0.055 0.000 1.210 109 D CA 0.313 54.252 54.000 -0.102 0.000 0.756 109 D CB -0.120 40.570 40.800 -0.184 0.000 1.222 109 D HN 0.477 nan 8.370 nan 0.000 0.521 110 G N 0.105 108.990 108.800 0.142 0.000 2.352 110 G HA2 -0.236 3.725 3.960 0.001 0.000 0.204 110 G HA3 -0.236 3.725 3.960 0.001 0.000 0.204 110 G C 1.345 176.364 174.900 0.198 0.000 1.004 110 G CA 0.209 45.427 45.100 0.197 0.000 0.648 110 G HN 0.591 nan 8.290 nan 0.000 0.491 111 G N 0.172 108.989 108.800 0.029 0.000 2.491 111 G HA2 -0.141 3.820 3.960 0.001 0.000 0.218 111 G HA3 -0.141 3.820 3.960 0.001 0.000 0.218 111 G C 1.484 176.335 174.900 -0.081 0.000 1.180 111 G CA 1.603 46.630 45.100 -0.121 0.000 0.774 111 G HN 0.569 nan 8.290 nan 0.000 0.562 112 W N -0.726 120.639 121.300 0.109 0.000 2.388 112 W HA 0.095 4.756 4.660 0.001 0.000 0.294 112 W C 2.307 178.890 176.519 0.107 0.000 1.212 112 W CA 0.164 57.564 57.345 0.092 0.000 1.271 112 W CB -0.313 29.215 29.460 0.114 0.000 1.126 112 W HN 0.334 nan 8.180 nan 0.000 0.535 113 W N 0.505 121.959 121.300 0.257 0.000 2.333 113 W HA -0.261 4.399 4.660 0.001 0.000 0.316 113 W C 2.186 178.799 176.519 0.156 0.000 1.215 113 W CA 1.690 59.182 57.345 0.245 0.000 1.278 113 W CB -0.917 28.682 29.460 0.232 0.000 1.154 113 W HN -0.167 nan 8.180 nan 0.000 0.486 114 L N 0.909 122.174 121.223 0.071 0.000 2.079 114 L HA -0.213 4.127 4.340 0.001 0.000 0.210 114 L C 2.608 179.278 176.870 -0.334 0.000 1.081 114 L CA 2.503 57.133 54.840 -0.350 0.000 0.752 114 L CB -1.001 40.867 42.059 -0.319 0.000 0.896 114 L HN 0.263 nan 8.230 nan 0.000 0.433 115 M N -1.703 117.815 119.600 -0.136 0.000 2.132 115 M HA -0.164 4.317 4.480 0.001 0.000 0.263 115 M C 2.147 178.473 176.300 0.043 0.000 1.065 115 M CA 1.847 57.138 55.300 -0.014 0.000 1.122 115 M CB -0.112 32.564 32.600 0.127 0.000 1.365 115 M HN 0.312 nan 8.290 nan 0.000 0.411 116 A N 0.080 122.855 122.820 -0.076 0.000 1.902 116 A HA -0.049 4.271 4.320 0.001 0.000 0.217 116 A C 2.262 179.679 177.584 -0.278 0.000 1.181 116 A CA 1.800 53.680 52.037 -0.262 0.000 0.623 116 A CB -1.682 16.903 19.000 -0.691 0.000 0.818 116 A HN 0.630 nan 8.150 nan 0.000 0.443 117 G N -0.048 108.558 108.800 -0.324 0.000 2.440 117 G HA2 -0.179 3.782 3.960 0.001 0.000 0.218 117 G HA3 -0.179 3.782 3.960 0.001 0.000 0.218 117 G C 1.493 176.261 174.900 -0.220 0.000 1.154 117 G CA 1.283 46.234 45.100 -0.249 0.000 0.767 117 G HN 0.545 nan 8.290 nan 0.000 0.552 118 L N -0.406 120.653 121.223 -0.273 0.000 2.012 118 L HA 0.102 4.443 4.340 0.001 0.000 0.210 118 L C 2.490 179.144 176.870 -0.360 0.000 1.073 118 L CA 1.685 56.327 54.840 -0.332 0.000 0.748 118 L CB -0.744 41.063 42.059 -0.420 0.000 0.891 118 L HN 0.173 nan 8.230 nan 0.000 0.431 119 F N -0.884 118.962 119.950 -0.172 0.000 2.234 119 F HA -0.157 4.370 4.527 0.001 0.000 0.299 119 F C 2.534 178.275 175.800 -0.098 0.000 1.087 119 F CA 1.725 59.651 58.000 -0.123 0.000 1.340 119 F CB -0.469 38.503 39.000 -0.046 0.000 1.031 119 F HN 0.163 nan 8.300 nan 0.000 0.500 120 M N -0.524 119.101 119.600 0.041 0.000 2.132 120 M HA -0.191 4.289 4.480 0.001 0.000 0.263 120 M C 2.045 178.341 176.300 -0.006 0.000 1.065 120 M CA 1.836 57.152 55.300 0.026 0.000 1.122 120 M CB -0.409 32.213 32.600 0.037 0.000 1.365 120 M HN 0.027 nan 8.290 nan 0.000 0.411 121 T N 1.728 116.236 114.554 -0.077 0.000 2.684 121 T HA -0.161 4.189 4.350 0.001 0.000 0.267 121 T C 1.736 176.360 174.700 -0.127 0.000 1.036 121 T CA 1.672 63.708 62.100 -0.106 0.000 1.148 121 T CB -0.477 68.301 68.868 -0.151 0.000 0.863 121 T HN 0.399 nan 8.240 nan 0.000 0.436 122 L N 0.723 121.796 121.223 -0.249 0.000 2.083 122 L HA -0.110 4.231 4.340 0.001 0.000 0.209 122 L C 2.885 179.695 176.870 -0.101 0.000 1.083 122 L CA 1.044 55.632 54.840 -0.420 0.000 0.752 122 L CB -0.608 40.782 42.059 -1.115 0.000 0.899 122 L HN 0.275 nan 8.230 nan 0.000 0.433 123 S N 0.113 115.866 115.700 0.088 0.000 2.356 123 S HA -0.138 4.333 4.470 0.001 0.000 0.223 123 S C 1.995 176.766 174.600 0.284 0.000 1.032 123 S CA 1.174 59.548 58.200 0.290 0.000 1.005 123 S CB -0.171 63.155 63.200 0.209 0.000 0.867 123 S HN 0.293 nan 8.310 nan 0.000 0.449 124 L N 0.675 122.009 121.223 0.184 0.000 2.046 124 L HA -0.014 4.326 4.340 0.001 0.000 0.208 124 L C 2.846 179.873 176.870 0.261 0.000 1.077 124 L CA 1.278 56.255 54.840 0.228 0.000 0.747 124 L CB -1.142 40.966 42.059 0.082 0.000 0.896 124 L HN 0.476 nan 8.230 nan 0.000 0.432 125 G N -0.884 108.004 108.800 0.145 0.000 2.422 125 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 125 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 125 G C 1.739 176.831 174.900 0.320 0.000 1.146 125 G CA 0.921 46.110 45.100 0.148 0.000 0.769 125 G HN 0.342 nan 8.290 nan 0.000 0.547 126 S N -0.732 115.177 115.700 0.349 0.000 2.368 126 S HA -0.084 4.386 4.470 0.001 0.000 0.224 126 S C 1.794 176.662 174.600 0.448 0.000 1.029 126 S CA 0.684 59.127 58.200 0.405 0.000 0.988 126 S CB -0.349 63.145 63.200 0.490 0.000 0.838 126 S HN 0.624 nan 8.310 nan 0.000 0.462 127 W N 0.484 121.997 121.300 0.356 0.000 2.425 127 W HA -0.115 4.545 4.660 0.001 0.000 0.277 127 W C 1.810 178.625 176.519 0.494 0.000 1.231 127 W CA 0.637 58.214 57.345 0.386 0.000 1.248 127 W CB -0.342 29.347 29.460 0.383 0.000 1.117 127 W HN 0.471 nan 8.180 nan 0.000 0.568 128 W N 1.216 122.803 121.300 0.479 0.000 2.388 128 W HA -0.167 4.494 4.660 0.001 0.000 0.294 128 W C 2.206 178.843 176.519 0.198 0.000 1.212 128 W CA 2.156 59.726 57.345 0.375 0.000 1.271 128 W CB -0.775 28.715 29.460 0.051 0.000 1.126 128 W HN -0.277 nan 8.180 nan 0.000 0.535 129 I N 0.463 121.233 120.570 0.333 0.000 2.226 129 I HA -0.317 3.853 4.170 0.001 0.000 0.245 129 I C 2.740 178.851 176.117 -0.010 0.000 1.100 129 I CA 1.701 63.098 61.300 0.161 0.000 1.374 129 I CB -0.717 37.444 38.000 0.268 0.000 1.057 129 I HN 0.005 nan 8.210 nan 0.000 0.413 130 R N 0.988 121.451 120.500 -0.062 0.000 2.073 130 R HA -0.151 4.189 4.340 0.001 0.000 0.234 130 R C 2.294 178.419 176.300 -0.292 0.000 1.134 130 R CA 1.692 57.676 56.100 -0.193 0.000 0.952 130 R CB -0.244 29.770 30.300 -0.477 0.000 0.850 130 R HN 0.152 nan 8.270 nan 0.000 0.433 131 V N 0.452 120.149 119.914 -0.362 0.000 2.407 131 V HA -0.256 3.865 4.120 0.001 0.000 0.248 131 V C 2.024 177.909 176.094 -0.349 0.000 1.055 131 V CA 1.939 64.046 62.300 -0.321 0.000 1.049 131 V CB -0.713 30.997 31.823 -0.189 0.000 0.662 131 V HN 0.415 nan 8.190 nan 0.000 0.455 132 Y N 1.762 121.671 120.300 -0.651 0.000 2.153 132 Y HA -0.212 4.338 4.550 0.001 0.000 0.289 132 Y C 2.897 178.593 175.900 -0.341 0.000 1.127 132 Y CA 1.850 59.536 58.100 -0.689 0.000 1.131 132 Y CB -0.423 37.319 38.460 -1.195 0.000 0.995 132 Y HN 0.337 nan 8.280 nan 0.000 0.505 133 S N 0.364 115.999 115.700 -0.109 0.000 2.382 133 S HA -0.184 4.287 4.470 0.001 0.000 0.228 133 S C 2.105 176.638 174.600 -0.113 0.000 1.027 133 S CA 0.928 59.162 58.200 0.056 0.000 0.991 133 S CB -0.480 62.911 63.200 0.319 0.000 0.823 133 S HN 0.359 nan 8.310 nan 0.000 0.469 134 R N 1.761 122.121 120.500 -0.234 0.000 2.105 134 R HA 0.098 4.438 4.340 0.001 0.000 0.239 134 R C 2.683 178.743 176.300 -0.400 0.000 1.135 134 R CA 1.458 57.326 56.100 -0.388 0.000 0.967 134 R CB -1.571 28.512 30.300 -0.362 0.000 0.861 134 R HN 0.626 nan 8.270 nan 0.000 0.442 135 A N 1.033 123.638 122.820 -0.359 0.000 1.858 135 A HA -0.161 4.160 4.320 0.001 0.000 0.216 135 A C 2.255 179.631 177.584 -0.348 0.000 1.190 135 A CA 1.325 53.165 52.037 -0.329 0.000 0.617 135 A CB -0.411 18.394 19.000 -0.325 0.000 0.827 135 A HN 0.248 nan 8.150 nan 0.000 0.443 136 R N -0.523 119.740 120.500 -0.396 0.000 2.096 136 R HA -0.095 4.246 4.340 0.001 0.000 0.235 136 R C 2.438 178.507 176.300 -0.384 0.000 1.127 136 R CA 1.172 57.094 56.100 -0.296 0.000 0.968 136 R CB -0.490 29.703 30.300 -0.179 0.000 0.861 136 R HN 0.523 nan 8.270 nan 0.000 0.440 137 A N 1.066 123.458 122.820 -0.712 0.000 1.933 137 A HA -0.104 4.217 4.320 0.001 0.000 0.218 137 A C 1.913 179.110 177.584 -0.645 0.000 1.175 137 A CA 1.159 52.489 52.037 -1.178 0.000 0.628 137 A CB -0.322 17.688 19.000 -1.651 0.000 0.814 137 A HN 0.206 nan 8.150 nan 0.000 0.444 138 L N -0.801 120.140 121.223 -0.469 0.000 2.629 138 L HA 0.240 4.580 4.340 0.001 0.000 0.230 138 L C 1.354 178.087 176.870 -0.228 0.000 1.151 138 L CA 0.328 54.977 54.840 -0.319 0.000 0.924 138 L CB -0.301 41.590 42.059 -0.280 0.000 1.137 138 L HN 0.548 nan 8.230 nan 0.000 0.457 139 G N 1.065 109.732 108.800 -0.222 0.000 2.272 139 G HA2 -0.263 3.698 3.960 0.001 0.000 0.280 139 G HA3 -0.263 3.698 3.960 0.001 0.000 0.280 139 G C -0.144 174.683 174.900 -0.122 0.000 1.067 139 G CA 0.069 45.082 45.100 -0.146 0.000 0.902 139 G HN 0.271 nan 8.290 nan 0.000 0.500 140 L N -0.496 120.640 121.223 -0.144 0.000 2.319 140 L HA 0.790 5.130 4.340 0.001 0.000 0.267 140 L C 1.332 178.156 176.870 -0.076 0.000 1.011 140 L CA -0.833 53.944 54.840 -0.105 0.000 0.818 140 L CB 1.570 43.555 42.059 -0.124 0.000 1.316 140 L HN 0.235 nan 8.230 nan 0.000 0.432 141 G N -0.597 108.216 108.800 0.021 0.000 2.667 141 G HA2 0.283 4.243 3.960 0.001 0.000 0.250 141 G HA3 0.283 4.243 3.960 0.001 0.000 0.250 141 G C 0.567 175.500 174.900 0.055 0.000 1.212 141 G CA 0.044 45.208 45.100 0.107 0.000 0.874 141 G HN 0.709 nan 8.290 nan 0.000 0.561 142 T N -2.539 111.991 114.554 -0.039 0.000 3.251 142 T HA 0.183 4.533 4.350 0.001 0.000 0.259 142 T C 1.217 175.886 174.700 -0.051 0.000 0.998 142 T CA -0.080 61.928 62.100 -0.152 0.000 0.905 142 T CB -0.276 68.442 68.868 -0.251 0.000 1.067 142 T HN 0.517 nan 8.240 nan 0.000 0.569 143 H N 1.458 120.576 119.070 0.081 0.000 2.353 143 H HA 0.047 4.604 4.556 0.001 0.000 0.298 143 H C 1.945 177.553 175.328 0.467 0.000 1.103 143 H CA 1.823 57.999 56.048 0.214 0.000 1.293 143 H CB -0.408 29.313 29.762 -0.068 0.000 1.372 143 H HN 0.390 nan 8.280 nan 0.000 0.501 144 I N 0.190 120.989 120.570 0.382 0.000 2.226 144 I HA -0.269 3.902 4.170 0.001 0.000 0.245 144 I C 2.628 178.922 176.117 0.296 0.000 1.100 144 I CA 1.032 62.527 61.300 0.325 0.000 1.374 144 I CB -0.447 37.640 38.000 0.145 0.000 1.057 144 I HN 0.336 nan 8.210 nan 0.000 0.413 145 A N 0.223 123.093 122.820 0.084 0.000 1.933 145 A HA -0.221 4.099 4.320 0.001 0.000 0.218 145 A C 2.023 179.820 177.584 0.355 0.000 1.175 145 A CA 1.315 53.347 52.037 -0.008 0.000 0.628 145 A CB -1.069 17.608 19.000 -0.538 0.000 0.814 145 A HN 0.587 nan 8.150 nan 0.000 0.444 146 W N -0.498 121.134 121.300 0.554 0.000 2.436 146 W HA -0.071 4.589 4.660 0.001 0.000 0.284 146 W C 2.268 179.046 176.519 0.431 0.000 1.225 146 W CA 0.779 58.440 57.345 0.526 0.000 1.271 146 W CB -0.147 29.620 29.460 0.513 0.000 1.114 146 W HN 0.538 nan 8.180 nan 0.000 0.559 147 N N -0.022 119.048 118.700 0.616 0.000 2.171 147 N HA -0.217 4.524 4.740 0.001 0.000 0.184 147 N C 1.794 177.516 175.510 0.352 0.000 1.021 147 N CA 1.159 54.345 53.050 0.227 0.000 0.854 147 N CB -0.462 38.056 38.487 0.052 0.000 0.994 147 N HN -0.073 nan 8.380 nan 0.000 0.426 148 F N 1.594 121.719 119.950 0.292 0.000 2.216 148 F HA 0.063 4.591 4.527 0.001 0.000 0.300 148 F C 2.089 178.124 175.800 0.392 0.000 1.085 148 F CA 1.067 59.262 58.000 0.326 0.000 1.326 148 F CB -0.891 38.321 39.000 0.352 0.000 1.027 148 F HN 0.118 nan 8.300 nan 0.000 0.497 149 A N 0.220 123.304 122.820 0.439 0.000 1.933 149 A HA 0.012 4.333 4.320 0.001 0.000 0.218 149 A C 2.476 180.153 177.584 0.154 0.000 1.175 149 A CA 1.692 53.834 52.037 0.174 0.000 0.628 149 A CB -1.420 17.780 19.000 0.334 0.000 0.814 149 A HN 0.437 nan 8.150 nan 0.000 0.444 150 A N -0.191 122.756 122.820 0.212 0.000 1.930 150 A HA 0.221 4.541 4.320 0.001 0.000 0.217 150 A C 2.474 180.198 177.584 0.233 0.000 1.175 150 A CA 1.862 54.007 52.037 0.181 0.000 0.627 150 A CB -0.896 18.148 19.000 0.074 0.000 0.815 150 A HN 0.971 nan 8.150 nan 0.000 0.443 151 A N 0.067 123.023 122.820 0.226 0.000 1.873 151 A HA -0.063 4.257 4.320 0.001 0.000 0.215 151 A C 2.110 179.830 177.584 0.226 0.000 1.186 151 A CA 1.474 53.669 52.037 0.263 0.000 0.616 151 A CB -0.597 18.605 19.000 0.337 0.000 0.823 151 A HN 0.479 nan 8.150 nan 0.000 0.442 152 I N -1.844 118.781 120.570 0.093 0.000 2.226 152 I HA -0.239 3.932 4.170 0.001 0.000 0.245 152 I C 2.347 178.492 176.117 0.047 0.000 1.100 152 I CA 1.525 62.814 61.300 -0.019 0.000 1.374 152 I CB -0.345 37.519 38.000 -0.226 0.000 1.057 152 I HN 0.425 nan 8.210 nan 0.000 0.413 153 F N 1.312 121.248 119.950 -0.023 0.000 2.126 153 F HA -0.306 4.221 4.527 0.001 0.000 0.299 153 F C 2.235 178.064 175.800 0.049 0.000 1.096 153 F CA 1.482 59.477 58.000 -0.007 0.000 1.255 153 F CB -0.537 38.468 39.000 0.008 0.000 0.997 153 F HN 0.041 nan 8.300 nan 0.000 0.479 154 F N 0.170 120.101 119.950 -0.032 0.000 2.134 154 F HA -0.151 4.377 4.527 0.001 0.000 0.299 154 F C 2.086 177.796 175.800 -0.151 0.000 1.097 154 F CA 1.624 59.562 58.000 -0.105 0.000 1.264 154 F CB -0.997 38.011 39.000 0.013 0.000 1.001 154 F HN -0.165 nan 8.300 nan 0.000 0.479 155 V N 0.892 120.621 119.914 -0.309 0.000 2.343 155 V HA -0.305 3.815 4.120 0.001 0.000 0.247 155 V C 2.548 178.409 176.094 -0.389 0.000 1.051 155 V CA 1.952 64.011 62.300 -0.401 0.000 1.036 155 V CB -0.722 31.004 31.823 -0.162 0.000 0.654 155 V HN 0.391 nan 8.190 nan 0.000 0.451 156 L N -1.217 119.812 121.223 -0.323 0.000 2.141 156 L HA -0.188 4.152 4.340 0.001 0.000 0.209 156 L C 2.591 179.249 176.870 -0.353 0.000 1.094 156 L CA 1.162 55.826 54.840 -0.293 0.000 0.763 156 L CB -0.686 41.216 42.059 -0.261 0.000 0.908 156 L HN 0.400 nan 8.230 nan 0.000 0.437 157 C N 0.383 119.379 119.300 -0.508 0.000 2.453 157 C HA -0.145 4.316 4.460 0.001 0.000 0.277 157 C C 2.649 177.486 174.990 -0.256 0.000 1.262 157 C CA 0.942 59.718 59.018 -0.404 0.000 1.718 157 C CB -0.561 26.946 27.740 -0.388 0.000 2.031 157 C HN 0.592 nan 8.230 nan 0.000 0.480 158 I N -0.498 119.809 120.570 -0.439 0.000 2.876 158 I HA 0.165 4.336 4.170 0.001 0.000 0.264 158 I C 2.233 178.179 176.117 -0.285 0.000 1.204 158 I CA 1.700 62.763 61.300 -0.395 0.000 1.485 158 I CB -0.974 36.608 38.000 -0.696 0.000 1.103 158 I HN 0.241 nan 8.210 nan 0.000 0.446 159 G N 1.243 109.892 108.800 -0.251 0.000 2.408 159 G HA2 -0.147 3.813 3.960 0.001 0.000 0.213 159 G HA3 -0.147 3.813 3.960 0.001 0.000 0.213 159 G C 1.529 176.545 174.900 0.193 0.000 1.177 159 G CA 1.138 46.197 45.100 -0.068 0.000 0.802 159 G HN 0.679 nan 8.290 nan 0.000 0.533 160 C N -2.180 117.185 119.300 0.108 0.000 4.160 160 C HA 0.490 4.950 4.460 0.001 0.000 0.545 160 C C 2.424 177.403 174.990 -0.018 0.000 1.470 160 C CA -0.148 58.997 59.018 0.212 0.000 2.412 160 C CB -0.606 27.334 27.740 0.334 0.000 3.601 160 C HN 0.234 nan 8.230 nan 0.000 0.589 161 I N 2.143 122.673 120.570 -0.066 0.000 2.163 161 I HA -0.164 4.007 4.170 0.001 0.000 0.240 161 I C 2.878 178.939 176.117 -0.093 0.000 1.081 161 I CA 2.539 63.777 61.300 -0.103 0.000 1.353 161 I CB -0.695 37.214 38.000 -0.151 0.000 1.054 161 I HN 0.516 nan 8.210 nan 0.000 0.407 162 H N 1.823 120.838 119.070 -0.091 0.000 2.321 162 H HA -0.105 4.452 4.556 0.001 0.000 0.300 162 H C -0.771 174.527 175.328 -0.049 0.000 1.087 162 H CA 1.854 57.883 56.048 -0.032 0.000 1.319 162 H CB -1.264 28.553 29.762 0.091 0.000 1.379 162 H HN 0.076 nan 8.280 nan 0.000 0.501 163 P HA -0.130 nan 4.420 nan 0.000 0.215 163 P C 1.482 178.469 177.300 -0.521 0.000 1.153 163 P CA 2.434 65.325 63.100 -0.347 0.000 0.853 163 P CB -0.071 31.528 31.700 -0.168 0.000 0.788 164 T N -0.623 113.628 114.554 -0.506 0.000 2.821 164 T HA -0.065 4.286 4.350 0.001 0.000 0.267 164 T C 1.709 176.215 174.700 -0.323 0.000 1.046 164 T CA 0.959 62.785 62.100 -0.456 0.000 1.139 164 T CB -0.823 67.849 68.868 -0.327 0.000 0.871 164 T HN 0.058 nan 8.240 nan 0.000 0.454 165 L N 1.329 122.373 121.223 -0.298 0.000 2.141 165 L HA -0.049 4.292 4.340 0.001 0.000 0.209 165 L C 2.548 179.245 176.870 -0.288 0.000 1.094 165 L CA 0.993 55.676 54.840 -0.262 0.000 0.763 165 L CB -0.492 41.427 42.059 -0.233 0.000 0.908 165 L HN 0.273 nan 8.230 nan 0.000 0.437 166 V N -4.067 115.629 119.914 -0.364 0.000 3.590 166 V HA 0.403 4.523 4.120 0.001 0.000 0.265 166 V C 1.238 177.198 176.094 -0.224 0.000 1.239 166 V CA 0.409 62.542 62.300 -0.279 0.000 1.117 166 V CB -0.239 31.416 31.823 -0.280 0.000 0.818 166 V HN 0.471 nan 8.190 nan 0.000 0.451 167 G N 0.078 108.715 108.800 -0.272 0.000 2.204 167 G HA2 -0.153 3.807 3.960 0.001 0.000 0.244 167 G HA3 -0.153 3.807 3.960 0.001 0.000 0.244 167 G C 0.042 174.808 174.900 -0.223 0.000 1.062 167 G CA 0.430 45.387 45.100 -0.238 0.000 0.798 167 G HN 1.396 nan 8.290 nan 0.000 0.496 168 S N -1.619 113.912 115.700 -0.281 0.000 2.652 168 S HA 0.448 4.919 4.470 0.001 0.000 0.273 168 S C 0.568 175.089 174.600 -0.131 0.000 1.172 168 S CA -0.066 58.037 58.200 -0.163 0.000 1.009 168 S CB 0.446 63.605 63.200 -0.068 0.000 1.094 168 S HN 0.405 nan 8.310 nan 0.000 0.471 169 W N 2.865 124.194 121.300 0.048 0.000 2.525 169 W HA -0.036 4.624 4.660 0.001 0.000 0.259 169 W C 2.497 178.962 176.519 -0.091 0.000 1.253 169 W CA 0.758 58.132 57.345 0.048 0.000 1.262 169 W CB 0.109 29.648 29.460 0.133 0.000 1.122 169 W HN 0.869 nan 8.180 nan 0.000 0.607 170 S N -0.044 115.740 115.700 0.140 0.000 2.507 170 S HA -0.158 4.312 4.470 0.001 0.000 0.235 170 S C 1.328 175.967 174.600 0.066 0.000 0.988 170 S CA 1.080 59.301 58.200 0.035 0.000 0.944 170 S CB -0.275 62.934 63.200 0.015 0.000 0.762 170 S HN 0.331 nan 8.310 nan 0.000 0.526 171 E N 1.375 121.669 120.200 0.157 0.000 2.478 171 E HA 0.151 4.502 4.350 0.001 0.000 0.194 171 E C 1.200 178.060 176.600 0.433 0.000 1.045 171 E CA 0.269 56.896 56.400 0.377 0.000 0.868 171 E CB -0.164 29.834 29.700 0.497 0.000 0.885 171 E HN 0.654 nan 8.360 nan 0.000 0.505 172 G N 1.335 110.204 108.800 0.114 0.000 2.636 172 G HA2 0.185 4.145 3.960 0.001 0.000 0.246 172 G HA3 0.185 4.145 3.960 0.001 0.000 0.246 172 G C 0.170 174.881 174.900 -0.315 0.000 1.216 172 G CA -0.510 44.589 45.100 -0.002 0.000 0.854 172 G HN -0.049 nan 8.290 nan 0.000 0.572 173 V N 3.637 123.229 119.914 -0.536 0.000 2.488 173 V HA 0.209 4.330 4.120 0.001 0.000 0.277 173 V C -1.371 174.504 176.094 -0.366 0.000 1.046 173 V CA -1.094 60.643 62.300 -0.939 0.000 0.986 173 V CB 1.134 32.276 31.823 -1.136 0.000 0.989 173 V HN 0.640 nan 8.190 nan 0.000 0.475 174 P HA 0.276 nan 4.420 nan 0.000 0.276 174 P C -0.947 176.211 177.300 -0.237 0.000 1.252 174 P CA -0.409 62.608 63.100 -0.137 0.000 0.802 174 P CB 0.678 32.289 31.700 -0.149 0.000 1.035 175 F N 0.505 120.465 119.950 0.017 0.000 2.411 175 F HA 0.628 5.156 4.527 0.001 0.000 0.355 175 F C 1.304 176.985 175.800 -0.200 0.000 1.117 175 F CA 0.665 58.610 58.000 -0.092 0.000 1.139 175 F CB 1.149 40.111 39.000 -0.064 0.000 1.120 175 F HN 0.544 nan 8.300 nan 0.000 0.493 176 G N 3.056 111.795 108.800 -0.101 0.000 2.352 176 G HA2 0.158 4.119 3.960 0.001 0.000 0.305 176 G HA3 0.158 4.119 3.960 0.001 0.000 0.305 176 G C -0.058 174.693 174.900 -0.248 0.000 1.537 176 G CA -1.018 43.948 45.100 -0.224 0.000 0.959 176 G HN 0.283 nan 8.290 nan 0.000 0.668 177 I N -0.471 119.832 120.570 -0.444 0.000 2.060 177 I HA -0.058 4.112 4.170 0.001 0.000 0.233 177 I C 2.490 178.516 176.117 -0.151 0.000 1.054 177 I CA 1.676 62.656 61.300 -0.534 0.000 1.318 177 I CB -1.234 36.014 38.000 -1.254 0.000 1.054 177 I HN 0.783 nan 8.210 nan 0.000 0.395 178 W N 1.019 122.174 121.300 -0.241 0.000 2.381 178 W HA -0.104 4.556 4.660 0.001 0.000 0.301 178 W C -0.134 176.350 176.519 -0.058 0.000 1.205 178 W CA -0.017 57.215 57.345 -0.189 0.000 1.285 178 W CB -1.813 27.439 29.460 -0.345 0.000 1.133 178 W HN 0.158 nan 8.180 nan 0.000 0.521 179 P HA -0.268 nan 4.420 nan 0.000 0.216 179 P C 1.416 178.828 177.300 0.187 0.000 1.150 179 P CA 2.054 65.265 63.100 0.185 0.000 0.837 179 P CB -0.410 31.281 31.700 -0.015 0.000 0.786 180 H N -1.317 117.754 119.070 0.002 0.000 2.495 180 H HA 0.015 4.572 4.556 0.001 0.000 0.287 180 H C 1.623 177.031 175.328 0.133 0.000 1.033 180 H CA 0.808 56.852 56.048 -0.006 0.000 1.307 180 H CB -0.738 28.949 29.762 -0.125 0.000 1.401 180 H HN 0.048 nan 8.280 nan 0.000 0.555 181 I N 2.024 122.494 120.570 -0.166 0.000 2.277 181 I HA -0.169 4.002 4.170 0.001 0.000 0.243 181 I C 1.700 177.829 176.117 0.019 0.000 1.094 181 I CA 0.826 62.033 61.300 -0.154 0.000 1.393 181 I CB -0.729 37.288 38.000 0.029 0.000 1.078 181 I HN 0.131 nan 8.210 nan 0.000 0.417 182 D N -0.251 120.204 120.400 0.091 0.000 2.149 182 D HA -0.262 4.379 4.640 0.001 0.000 0.198 182 D C 1.905 178.269 176.300 0.107 0.000 0.990 182 D CA 0.972 55.023 54.000 0.085 0.000 0.839 182 D CB -0.422 40.455 40.800 0.130 0.000 0.948 182 D HN 0.476 nan 8.370 nan 0.000 0.460 183 W N 1.779 123.071 121.300 -0.013 0.000 2.342 183 W HA -0.183 4.478 4.660 0.001 0.000 0.297 183 W C 1.916 178.411 176.519 -0.041 0.000 1.213 183 W CA 1.186 58.523 57.345 -0.013 0.000 1.251 183 W CB -0.408 29.030 29.460 -0.037 0.000 1.136 183 W HN -0.069 nan 8.180 nan 0.000 0.526 184 L N -0.190 121.001 121.223 -0.053 0.000 2.013 184 L HA -0.296 4.044 4.340 0.001 0.000 0.212 184 L C 2.450 179.095 176.870 -0.374 0.000 1.073 184 L CA 2.092 56.744 54.840 -0.313 0.000 0.753 184 L CB -1.452 40.558 42.059 -0.083 0.000 0.890 184 L HN -0.053 nan 8.230 nan 0.000 0.432 185 T N -0.466 113.958 114.554 -0.217 0.000 2.857 185 T HA -0.041 4.309 4.350 0.001 0.000 0.266 185 T C 2.025 176.596 174.700 -0.215 0.000 1.048 185 T CA 1.039 63.029 62.100 -0.185 0.000 1.139 185 T CB -0.150 68.656 68.868 -0.103 0.000 0.874 185 T HN 0.423 nan 8.240 nan 0.000 0.455 186 A N 0.937 123.628 122.820 -0.216 0.000 1.908 186 A HA -0.049 4.272 4.320 0.001 0.000 0.218 186 A C 1.997 179.398 177.584 -0.304 0.000 1.181 186 A CA 1.333 53.246 52.037 -0.208 0.000 0.627 186 A CB -0.975 17.948 19.000 -0.129 0.000 0.818 186 A HN 0.453 nan 8.150 nan 0.000 0.445 187 F N 0.409 119.949 119.950 -0.685 0.000 2.113 187 F HA -0.116 4.411 4.527 0.001 0.000 0.297 187 F C 2.904 178.369 175.800 -0.558 0.000 1.103 187 F CA 1.750 59.310 58.000 -0.732 0.000 1.248 187 F CB -0.351 37.819 39.000 -1.383 0.000 0.999 187 F HN 0.252 nan 8.300 nan 0.000 0.475 188 S N 0.291 115.710 115.700 -0.469 0.000 2.370 188 S HA -0.202 4.269 4.470 0.001 0.000 0.226 188 S C 2.188 176.717 174.600 -0.118 0.000 1.033 188 S CA 1.757 59.751 58.200 -0.343 0.000 1.011 188 S CB -0.608 62.416 63.200 -0.293 0.000 0.852 188 S HN 0.400 nan 8.310 nan 0.000 0.457 189 I N 1.027 121.496 120.570 -0.168 0.000 2.179 189 I HA -0.167 4.004 4.170 0.001 0.000 0.242 189 I C 2.779 178.783 176.117 -0.188 0.000 1.088 189 I CA 1.583 62.807 61.300 -0.127 0.000 1.357 189 I CB -0.365 37.556 38.000 -0.133 0.000 1.051 189 I HN 0.288 nan 8.210 nan 0.000 0.409 190 R N 1.070 121.359 120.500 -0.352 0.000 2.105 190 R HA -0.202 4.139 4.340 0.001 0.000 0.239 190 R C 1.091 176.984 176.300 -0.678 0.000 1.135 190 R CA 1.821 57.575 56.100 -0.577 0.000 0.967 190 R CB -0.618 29.163 30.300 -0.864 0.000 0.861 190 R HN 0.354 nan 8.270 nan 0.000 0.442 191 Y N -0.346 119.858 120.300 -0.160 0.000 2.746 191 Y HA 0.364 4.915 4.550 0.001 0.000 0.312 191 Y C 0.992 177.000 175.900 0.180 0.000 1.117 191 Y CA -0.294 57.801 58.100 -0.007 0.000 1.324 191 Y CB 0.372 38.878 38.460 0.077 0.000 1.173 191 Y HN 0.310 nan 8.280 nan 0.000 0.529 192 G N 1.561 110.478 108.800 0.195 0.000 2.246 192 G HA2 -0.352 3.609 3.960 0.001 0.000 0.273 192 G HA3 -0.352 3.609 3.960 0.001 0.000 0.273 192 G C -0.161 174.965 174.900 0.377 0.000 1.055 192 G CA 0.282 45.533 45.100 0.252 0.000 0.851 192 G HN 0.618 nan 8.290 nan 0.000 0.500 193 N N -2.523 116.384 118.700 0.344 0.000 2.552 193 N HA -0.166 4.575 4.740 0.001 0.000 0.276 193 N C 0.393 176.189 175.510 0.478 0.000 1.526 193 N CA 0.760 54.038 53.050 0.380 0.000 1.048 193 N CB -1.363 37.382 38.487 0.430 0.000 0.866 193 N HN 0.334 nan 8.380 nan 0.000 0.477 194 F N 2.839 122.766 119.950 -0.037 0.000 2.494 194 F HA -0.014 4.514 4.527 0.001 0.000 0.298 194 F C 1.547 177.145 175.800 -0.337 0.000 1.106 194 F CA 0.708 58.519 58.000 -0.315 0.000 1.452 194 F CB -0.276 38.321 39.000 -0.672 0.000 1.085 194 F HN 0.624 nan 8.300 nan 0.000 0.569 195 Y N -2.309 118.064 120.300 0.122 0.000 2.421 195 Y HA -0.207 4.343 4.550 0.001 0.000 0.292 195 Y C 1.623 177.439 175.900 -0.141 0.000 1.136 195 Y CA 1.114 59.247 58.100 0.056 0.000 1.255 195 Y CB -1.012 37.454 38.460 0.009 0.000 0.991 195 Y HN 0.060 nan 8.280 nan 0.000 0.552 196 Y N -2.072 118.375 120.300 0.246 0.000 2.461 196 Y HA 0.148 4.699 4.550 0.001 0.000 0.277 196 Y C 0.775 176.701 175.900 0.043 0.000 1.182 196 Y CA -0.767 57.479 58.100 0.243 0.000 1.276 196 Y CB 0.118 38.841 38.460 0.439 0.000 1.087 196 Y HN -0.040 nan 8.280 nan 0.000 0.519 197 C N 2.643 121.730 119.300 -0.356 0.000 2.281 197 C HA 0.272 4.733 4.460 0.001 0.000 0.336 197 C C -1.000 173.586 174.990 -0.672 0.000 1.217 197 C CA -2.361 55.943 59.018 -1.191 0.000 1.730 197 C CB 0.357 26.913 27.740 -1.975 0.000 2.338 197 C HN 0.277 nan 8.230 nan 0.000 0.521 198 P HA -0.114 nan 4.420 nan 0.000 0.216 198 P C 1.431 178.312 177.300 -0.699 0.000 1.153 198 P CA 1.811 64.493 63.100 -0.696 0.000 0.858 198 P CB -0.049 31.106 31.700 -0.907 0.000 0.789 199 W N -1.747 119.423 121.300 -0.217 0.000 2.519 199 W HA -0.075 4.586 4.660 0.001 0.000 0.266 199 W C 2.291 178.764 176.519 -0.078 0.000 1.253 199 W CA 0.892 58.241 57.345 0.007 0.000 1.274 199 W CB -1.105 28.311 29.460 -0.073 0.000 1.114 199 W HN 0.278 nan 8.180 nan 0.000 0.596 200 H N -0.077 118.853 119.070 -0.233 0.000 2.363 200 H HA -0.070 4.487 4.556 0.001 0.000 0.301 200 H C 2.316 177.522 175.328 -0.203 0.000 1.074 200 H CA 1.694 57.609 56.048 -0.221 0.000 1.354 200 H CB -0.182 29.369 29.762 -0.352 0.000 1.397 200 H HN 0.043 nan 8.280 nan 0.000 0.516 201 G N 0.075 108.710 108.800 -0.275 0.000 2.418 201 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 201 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 201 G C 1.391 176.061 174.900 -0.382 0.000 1.158 201 G CA 0.499 45.370 45.100 -0.381 0.000 0.771 201 G HN 0.291 nan 8.290 nan 0.000 0.545 202 F N 1.292 121.062 119.950 -0.301 0.000 2.102 202 F HA -0.048 4.479 4.527 0.001 0.000 0.298 202 F C 3.114 178.839 175.800 -0.124 0.000 1.105 202 F CA 1.383 59.235 58.000 -0.248 0.000 1.239 202 F CB -0.756 38.148 39.000 -0.159 0.000 0.991 202 F HN 0.197 nan 8.300 nan 0.000 0.474 203 S N 0.143 115.906 115.700 0.107 0.000 2.370 203 S HA -0.183 4.288 4.470 0.001 0.000 0.226 203 S C 2.146 176.678 174.600 -0.114 0.000 1.033 203 S CA 1.439 59.651 58.200 0.020 0.000 1.011 203 S CB -0.513 62.642 63.200 -0.076 0.000 0.852 203 S HN 0.308 nan 8.310 nan 0.000 0.457 204 I N 0.953 121.344 120.570 -0.299 0.000 2.252 204 I HA -0.049 4.121 4.170 0.001 0.000 0.245 204 I C 2.693 178.540 176.117 -0.451 0.000 1.102 204 I CA 1.014 62.013 61.300 -0.502 0.000 1.385 204 I CB -0.818 36.770 38.000 -0.686 0.000 1.064 204 I HN 0.423 nan 8.210 nan 0.000 0.414 205 G N 0.779 109.377 108.800 -0.337 0.000 2.440 205 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 205 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 205 G C 1.464 176.250 174.900 -0.190 0.000 1.154 205 G CA 0.683 45.621 45.100 -0.270 0.000 0.767 205 G HN 0.224 nan 8.290 nan 0.000 0.552 206 F N 1.511 121.394 119.950 -0.111 0.000 2.259 206 F HA 0.216 4.743 4.527 0.001 0.000 0.298 206 F C 2.913 178.754 175.800 0.069 0.000 1.088 206 F CA 0.537 58.462 58.000 -0.126 0.000 1.358 206 F CB -0.355 38.450 39.000 -0.325 0.000 1.040 206 F HN 0.244 nan 8.300 nan 0.000 0.505 207 A N -0.705 122.211 122.820 0.160 0.000 1.872 207 A HA -0.163 4.157 4.320 0.001 0.000 0.214 207 A C 1.993 179.747 177.584 0.284 0.000 1.187 207 A CA 1.224 53.354 52.037 0.155 0.000 0.614 207 A CB -1.200 17.817 19.000 0.029 0.000 0.826 207 A HN 0.321 nan 8.150 nan 0.000 0.442 208 Y N 0.395 120.757 120.300 0.104 0.000 2.224 208 Y HA -0.092 4.459 4.550 0.001 0.000 0.289 208 Y C 2.799 178.789 175.900 0.151 0.000 1.146 208 Y CA 0.379 58.537 58.100 0.098 0.000 1.182 208 Y CB -1.447 37.046 38.460 0.054 0.000 0.983 208 Y HN 0.314 nan 8.280 nan 0.000 0.524 209 G N -1.252 107.791 108.800 0.405 0.000 2.442 209 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 209 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 209 G C 1.851 176.963 174.900 0.353 0.000 1.141 209 G CA 1.257 46.642 45.100 0.474 0.000 0.763 209 G HN 0.463 nan 8.290 nan 0.000 0.554 210 C N 0.714 120.244 119.300 0.383 0.000 2.435 210 C HA 0.127 4.588 4.460 0.001 0.000 0.279 210 C C 3.204 178.332 174.990 0.230 0.000 1.321 210 C CA 0.527 59.704 59.018 0.264 0.000 1.752 210 C CB -1.044 26.845 27.740 0.249 0.000 1.959 210 C HN 0.508 nan 8.230 nan 0.000 0.500 211 G N 0.160 109.099 108.800 0.231 0.000 2.404 211 G HA2 -0.195 3.766 3.960 0.001 0.000 0.215 211 G HA3 -0.195 3.766 3.960 0.001 0.000 0.215 211 G C 1.615 176.607 174.900 0.153 0.000 1.174 211 G CA 0.655 45.870 45.100 0.191 0.000 0.780 211 G HN 0.530 nan 8.290 nan 0.000 0.537 212 L N -0.068 121.229 121.223 0.125 0.000 2.017 212 L HA 0.017 4.357 4.340 0.001 0.000 0.208 212 L C 2.886 179.778 176.870 0.036 0.000 1.073 212 L CA 1.062 55.945 54.840 0.071 0.000 0.745 212 L CB -0.185 41.906 42.059 0.053 0.000 0.894 212 L HN 0.203 nan 8.230 nan 0.000 0.432 213 L N -1.486 119.731 121.223 -0.011 0.000 2.046 213 L HA -0.249 4.091 4.340 0.001 0.000 0.208 213 L C 2.478 179.408 176.870 0.099 0.000 1.077 213 L CA 1.058 55.847 54.840 -0.086 0.000 0.747 213 L CB -0.516 41.409 42.059 -0.224 0.000 0.896 213 L HN 0.265 nan 8.230 nan 0.000 0.432 214 F N 0.474 120.443 119.950 0.031 0.000 2.259 214 F HA -0.053 4.474 4.527 0.000 0.000 0.298 214 F C 2.430 178.274 175.800 0.073 0.000 1.088 214 F CA 0.665 58.714 58.000 0.082 0.000 1.358 214 F CB -0.619 38.437 39.000 0.092 0.000 1.040 214 F HN -0.015 nan 8.300 nan 0.000 0.505 215 A N -0.105 122.862 122.820 0.245 0.000 1.873 215 A HA -0.010 4.311 4.320 0.001 0.000 0.215 215 A C 2.472 180.144 177.584 0.146 0.000 1.186 215 A CA 1.805 53.918 52.037 0.127 0.000 0.616 215 A CB -1.324 17.733 19.000 0.095 0.000 0.823 215 A HN 0.321 nan 8.150 nan 0.000 0.442 216 A N -0.957 121.960 122.820 0.162 0.000 1.855 216 A HA -0.151 4.169 4.320 0.001 0.000 0.215 216 A C 2.094 179.811 177.584 0.223 0.000 1.191 216 A CA 2.121 54.286 52.037 0.213 0.000 0.613 216 A CB -0.913 18.103 19.000 0.027 0.000 0.829 216 A HN 0.738 nan 8.150 nan 0.000 0.442 217 H N -0.424 118.685 119.070 0.066 0.000 2.326 217 H HA 0.018 4.575 4.556 0.001 0.000 0.301 217 H C 2.164 177.579 175.328 0.146 0.000 1.081 217 H CA 1.860 57.944 56.048 0.060 0.000 1.334 217 H CB -0.661 29.085 29.762 -0.026 0.000 1.385 217 H HN 0.326 nan 8.280 nan 0.000 0.504 218 G N 0.015 108.900 108.800 0.141 0.000 2.446 218 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 218 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 218 G C 1.919 176.787 174.900 -0.055 0.000 1.168 218 G CA 1.152 46.259 45.100 0.011 0.000 0.771 218 G HN 0.617 nan 8.290 nan 0.000 0.551 219 A N 0.001 122.816 122.820 -0.008 0.000 1.930 219 A HA 0.021 4.341 4.320 0.001 0.000 0.217 219 A C 2.523 180.061 177.584 -0.077 0.000 1.175 219 A CA 2.384 54.398 52.037 -0.038 0.000 0.627 219 A CB -0.841 18.154 19.000 -0.009 0.000 0.815 219 A HN 0.304 nan 8.150 nan 0.000 0.443 220 T N 0.518 115.054 114.554 -0.031 0.000 2.708 220 T HA -0.101 4.249 4.350 0.001 0.000 0.266 220 T C 1.772 176.424 174.700 -0.080 0.000 1.037 220 T CA 1.452 63.527 62.100 -0.042 0.000 1.146 220 T CB -0.268 68.715 68.868 0.191 0.000 0.865 220 T HN 0.303 nan 8.240 nan 0.000 0.435 221 I N 1.177 121.665 120.570 -0.136 0.000 2.286 221 I HA -0.053 4.118 4.170 0.001 0.000 0.248 221 I C 2.296 178.375 176.117 -0.063 0.000 1.115 221 I CA 1.119 62.354 61.300 -0.107 0.000 1.392 221 I CB -1.312 36.579 38.000 -0.182 0.000 1.065 221 I HN 0.282 nan 8.210 nan 0.000 0.418 222 L N 0.586 121.763 121.223 -0.077 0.000 2.093 222 L HA -0.142 4.199 4.340 0.001 0.000 0.208 222 L C 2.696 179.522 176.870 -0.072 0.000 1.085 222 L CA 1.224 56.023 54.840 -0.068 0.000 0.755 222 L CB -0.695 41.322 42.059 -0.070 0.000 0.904 222 L HN 0.170 nan 8.230 nan 0.000 0.435 223 A N -0.052 122.715 122.820 -0.088 0.000 2.070 223 A HA -0.091 4.229 4.320 0.001 0.000 0.220 223 A C 1.760 179.346 177.584 0.004 0.000 1.159 223 A CA 1.643 53.625 52.037 -0.092 0.000 0.656 223 A CB -0.484 18.401 19.000 -0.192 0.000 0.800 223 A HN 0.367 nan 8.150 nan 0.000 0.453 224 V N -4.776 115.168 119.914 0.050 0.000 3.085 224 V HA 0.645 4.766 4.120 0.001 0.000 0.345 224 V C 1.481 177.664 176.094 0.148 0.000 1.397 224 V CA 0.277 62.725 62.300 0.245 0.000 1.165 224 V CB -0.618 31.333 31.823 0.214 0.000 1.153 224 V HN 0.366 nan 8.190 nan 0.000 0.495 225 A N 1.154 123.970 122.820 -0.007 0.000 2.015 225 A HA -0.054 4.267 4.320 0.001 0.000 0.219 225 A C 2.275 179.775 177.584 -0.141 0.000 1.163 225 A CA 1.570 53.574 52.037 -0.054 0.000 0.646 225 A CB -0.451 18.505 19.000 -0.073 0.000 0.806 225 A HN 0.558 nan 8.150 nan 0.000 0.448 226 R N -1.718 118.592 120.500 -0.316 0.000 2.285 226 R HA -0.036 4.305 4.340 0.001 0.000 0.213 226 R C 0.126 176.030 176.300 -0.659 0.000 1.068 226 R CA 0.978 56.749 56.100 -0.549 0.000 1.004 226 R CB -0.192 29.634 30.300 -0.791 0.000 0.873 226 R HN 0.610 nan 8.270 nan 0.000 0.467 227 F N -1.035 118.897 119.950 -0.030 0.000 2.654 227 F HA 0.345 4.871 4.527 -0.002 0.000 0.303 227 F C 1.269 177.060 175.800 -0.016 0.000 1.099 227 F CA -0.071 57.916 58.000 -0.021 0.000 1.270 227 F CB 0.842 39.829 39.000 -0.022 0.000 1.024 227 F HN 0.024 nan 8.300 nan 0.000 0.548 228 G N 0.654 109.496 108.800 0.071 0.000 2.176 228 G HA2 -0.280 3.680 3.960 0.001 0.000 0.252 228 G HA3 -0.280 3.680 3.960 0.001 0.000 0.252 228 G C 1.447 176.390 174.900 0.071 0.000 1.024 228 G CA 0.222 45.353 45.100 0.052 0.000 0.755 228 G HN 0.672 nan 8.290 nan 0.000 0.507 229 G N 1.112 109.970 108.800 0.096 0.000 2.462 229 G HA2 -0.145 3.816 3.960 0.001 0.000 0.220 229 G HA3 -0.145 3.816 3.960 0.001 0.000 0.220 229 G C 1.440 176.381 174.900 0.069 0.000 1.121 229 G CA 1.581 46.734 45.100 0.089 0.000 0.758 229 G HN 0.791 nan 8.290 nan 0.000 0.559 230 D N 0.640 121.067 120.400 0.046 0.000 2.264 230 D HA -0.107 4.533 4.640 0.001 0.000 0.208 230 D C 1.275 177.603 176.300 0.047 0.000 0.966 230 D CA 0.237 54.264 54.000 0.045 0.000 0.864 230 D CB -0.335 40.478 40.800 0.023 0.000 0.933 230 D HN 0.240 nan 8.370 nan 0.000 0.499 231 R N 1.308 121.831 120.500 0.039 0.000 4.164 231 R HA 0.135 4.475 4.340 0.001 0.000 0.195 231 R C 0.802 177.122 176.300 0.033 0.000 1.712 231 R CA -0.082 56.034 56.100 0.027 0.000 1.457 231 R CB -0.001 30.311 30.300 0.020 0.000 1.387 231 R HN 0.317 nan 8.270 nan 0.000 0.785 232 E N 1.003 121.227 120.200 0.041 0.000 2.118 232 E HA -0.210 4.141 4.350 0.001 0.000 0.195 232 E C 1.627 178.226 176.600 -0.002 0.000 0.992 232 E CA 0.976 57.403 56.400 0.044 0.000 0.804 232 E CB 0.102 29.835 29.700 0.054 0.000 0.741 232 E HN 0.385 nan 8.360 nan 0.000 0.458 233 I N 1.328 121.881 120.570 -0.029 0.000 2.127 233 I HA -0.234 3.936 4.170 0.001 0.000 0.241 233 I C 1.963 178.068 176.117 -0.020 0.000 1.075 233 I CA 1.570 62.846 61.300 -0.041 0.000 1.334 233 I CB -1.067 36.904 38.000 -0.047 0.000 1.040 233 I HN 0.045 nan 8.210 nan 0.000 0.405 234 E N 0.223 120.418 120.200 -0.007 0.000 2.358 234 E HA -0.112 4.238 4.350 0.001 0.000 0.195 234 E C 2.126 178.732 176.600 0.010 0.000 1.010 234 E CA 0.327 56.727 56.400 -0.001 0.000 0.856 234 E CB -0.144 29.556 29.700 0.001 0.000 0.795 234 E HN 0.397 nan 8.360 nan 0.000 0.504 235 Q N -0.258 119.554 119.800 0.021 0.000 2.245 235 Q HA 0.022 4.362 4.340 0.001 0.000 0.201 235 Q C 2.081 178.099 176.000 0.030 0.000 0.955 235 Q CA 0.706 56.528 55.803 0.033 0.000 0.870 235 Q CB 0.179 28.950 28.738 0.055 0.000 0.945 235 Q HN 0.411 nan 8.270 nan 0.000 0.461 236 I N 0.603 121.186 120.570 0.022 0.000 2.193 236 I HA -0.213 3.957 4.170 0.001 0.000 0.240 236 I C 2.334 178.455 176.117 0.008 0.000 1.084 236 I CA 1.700 63.010 61.300 0.017 0.000 1.365 236 I CB -0.389 37.609 38.000 -0.003 0.000 1.064 236 I HN 0.209 nan 8.210 nan 0.000 0.410 237 T N -2.895 111.658 114.554 -0.000 0.000 3.023 237 T HA -0.104 4.246 4.350 0.001 0.000 0.266 237 T C 0.535 175.236 174.700 0.002 0.000 1.093 237 T CA 0.765 62.864 62.100 -0.002 0.000 1.129 237 T CB -0.125 68.738 68.868 -0.009 0.000 0.899 237 T HN 0.171 nan 8.240 nan 0.000 0.491 238 D N 0.617 121.021 120.400 0.006 0.000 2.586 238 D HA 0.215 4.856 4.640 0.001 0.000 0.254 238 D C -0.490 175.817 176.300 0.011 0.000 1.248 238 D CA -0.503 53.502 54.000 0.008 0.000 0.843 238 D CB 0.440 41.244 40.800 0.006 0.000 1.332 238 D HN 0.152 nan 8.370 nan 0.000 0.523 239 R N 1.350 121.857 120.500 0.012 0.000 2.560 239 R HA 0.210 4.550 4.340 0.001 0.000 0.296 239 R C 0.251 176.554 176.300 0.006 0.000 0.873 239 R CA 0.885 56.992 56.100 0.012 0.000 1.140 239 R CB 0.106 30.412 30.300 0.009 0.000 0.875 239 R HN 0.420 nan 8.270 nan 0.000 0.419 240 G N 1.069 109.873 108.800 0.007 0.000 2.667 240 G HA2 0.115 4.076 3.960 0.001 0.000 0.310 240 G HA3 0.115 4.076 3.960 0.001 0.000 0.310 240 G C 0.490 175.372 174.900 -0.031 0.000 1.259 240 G CA -0.281 44.820 45.100 0.002 0.000 1.019 240 G HN 0.571 nan 8.290 nan 0.000 0.496 241 T N -0.325 114.194 114.554 -0.057 0.000 2.881 241 T HA -0.074 4.276 4.350 0.001 0.000 0.270 241 T C 2.576 177.126 174.700 -0.251 0.000 1.068 241 T CA 2.374 64.376 62.100 -0.163 0.000 1.131 241 T CB -0.508 68.233 68.868 -0.212 0.000 0.871 241 T HN 0.672 nan 8.240 nan 0.000 0.479 242 A N 0.873 123.620 122.820 -0.122 0.000 1.883 242 A HA -0.066 4.255 4.320 0.001 0.000 0.217 242 A C 2.502 180.054 177.584 -0.054 0.000 1.186 242 A CA 2.273 54.278 52.037 -0.053 0.000 0.624 242 A CB -0.991 18.082 19.000 0.123 0.000 0.822 242 A HN 0.756 nan 8.150 nan 0.000 0.444 243 V N -2.964 116.938 119.914 -0.020 0.000 3.406 243 V HA 0.019 4.140 4.120 0.001 0.000 0.263 243 V C 1.640 177.714 176.094 -0.033 0.000 1.172 243 V CA 1.552 63.855 62.300 0.005 0.000 1.140 243 V CB -0.543 31.307 31.823 0.045 0.000 0.784 243 V HN 0.557 nan 8.190 nan 0.000 0.467 244 E N 1.090 121.241 120.200 -0.081 0.000 2.072 244 E HA -0.101 4.250 4.350 0.001 0.000 0.190 244 E C 2.396 178.895 176.600 -0.170 0.000 0.982 244 E CA 1.224 57.560 56.400 -0.106 0.000 0.803 244 E CB -0.113 29.521 29.700 -0.109 0.000 0.755 244 E HN 0.604 nan 8.360 nan 0.000 0.453 245 R N 0.708 121.082 120.500 -0.211 0.000 2.092 245 R HA -0.022 4.318 4.340 0.001 0.000 0.231 245 R C 2.407 178.607 176.300 -0.166 0.000 1.119 245 R CA 0.983 56.932 56.100 -0.251 0.000 0.970 245 R CB -0.287 29.819 30.300 -0.323 0.000 0.864 245 R HN 0.072 nan 8.270 nan 0.000 0.440 246 A N 1.614 124.388 122.820 -0.077 0.000 1.877 246 A HA -0.136 4.184 4.320 0.001 0.000 0.216 246 A C 2.413 180.079 177.584 0.137 0.000 1.186 246 A CA 1.779 53.843 52.037 0.044 0.000 0.620 246 A CB -0.673 18.385 19.000 0.096 0.000 0.822 246 A HN 0.389 nan 8.150 nan 0.000 0.443 247 A N -0.388 122.457 122.820 0.042 0.000 1.902 247 A HA -0.019 4.301 4.320 0.001 0.000 0.217 247 A C 2.165 179.681 177.584 -0.114 0.000 1.181 247 A CA 1.486 53.540 52.037 0.029 0.000 0.623 247 A CB -0.588 18.404 19.000 -0.014 0.000 0.818 247 A HN 0.471 nan 8.150 nan 0.000 0.443 248 L N -1.910 119.115 121.223 -0.330 0.000 2.141 248 L HA -0.121 4.220 4.340 0.001 0.000 0.209 248 L C 2.447 178.820 176.870 -0.829 0.000 1.094 248 L CA 1.319 55.676 54.840 -0.806 0.000 0.763 248 L CB -0.527 40.841 42.059 -1.151 0.000 0.908 248 L HN 0.542 nan 8.230 nan 0.000 0.437 249 F N 0.084 119.688 119.950 -0.577 0.000 2.095 249 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 249 F C 1.999 177.512 175.800 -0.478 0.000 1.104 249 F CA 1.630 59.326 58.000 -0.505 0.000 1.232 249 F CB -0.460 38.197 39.000 -0.571 0.000 0.987 249 F HN -0.031 nan 8.300 nan 0.000 0.475 250 W N 0.480 121.650 121.300 -0.216 0.000 2.418 250 W HA -0.005 4.657 4.660 0.004 0.000 0.292 250 W C 2.814 179.126 176.519 -0.345 0.000 1.213 250 W CA 1.198 58.354 57.345 -0.315 0.000 1.283 250 W CB -0.523 28.822 29.460 -0.190 0.000 1.119 250 W HN -0.114 nan 8.180 nan 0.000 0.542 251 R N -0.254 120.195 120.500 -0.086 0.000 2.081 251 R HA -0.192 4.149 4.340 0.001 0.000 0.235 251 R C 1.858 178.213 176.300 0.091 0.000 1.131 251 R CA 1.916 57.996 56.100 -0.032 0.000 0.960 251 R CB -0.625 29.640 30.300 -0.058 0.000 0.856 251 R HN 0.154 nan 8.270 nan 0.000 0.436 252 W N 0.054 121.259 121.300 -0.159 0.000 2.467 252 W HA 0.050 4.710 4.660 0.000 0.000 0.275 252 W C 1.981 178.354 176.519 -0.244 0.000 1.239 252 W CA 0.669 57.907 57.345 -0.179 0.000 1.266 252 W CB -0.869 28.476 29.460 -0.191 0.000 1.112 252 W HN 0.115 nan 8.180 nan 0.000 0.576 253 T N 1.144 115.593 114.554 -0.175 0.000 2.755 253 T HA -0.041 4.309 4.350 0.001 0.000 0.251 253 T C 1.726 176.371 174.700 -0.092 0.000 1.044 253 T CA 1.550 63.489 62.100 -0.267 0.000 1.154 253 T CB -0.315 68.175 68.868 -0.630 0.000 0.866 253 T HN 0.182 nan 8.240 nan 0.000 0.416 254 I N -1.462 119.070 120.570 -0.064 0.000 3.956 254 I HA 0.538 4.709 4.170 0.001 0.000 0.333 254 I C 1.521 177.690 176.117 0.086 0.000 1.302 254 I CA 0.276 61.567 61.300 -0.014 0.000 1.122 254 I CB -0.093 37.831 38.000 -0.127 0.000 1.013 254 I HN 0.446 nan 8.210 nan 0.000 0.405 255 G N 2.240 111.095 108.800 0.092 0.000 2.195 255 G HA2 -0.285 3.675 3.960 0.001 0.000 0.246 255 G HA3 -0.285 3.675 3.960 0.001 0.000 0.246 255 G C 0.027 175.122 174.900 0.325 0.000 0.984 255 G CA 0.377 45.605 45.100 0.212 0.000 0.633 255 G HN 0.707 nan 8.290 nan 0.000 0.525 256 F N -0.251 119.742 119.950 0.071 0.000 2.741 256 F HA 0.779 5.307 4.527 0.001 0.000 0.313 256 F C -0.796 175.033 175.800 0.049 0.000 1.153 256 F CA -1.136 56.898 58.000 0.058 0.000 0.931 256 F CB 0.720 39.749 39.000 0.049 0.000 1.335 256 F HN 0.397 nan 8.300 nan 0.000 0.460 257 N N 0.956 119.721 118.700 0.108 0.000 3.039 257 N HA 0.758 5.499 4.740 0.001 0.000 0.257 257 N C -1.717 173.838 175.510 0.075 0.000 1.497 257 N CA -0.570 52.464 53.050 -0.027 0.000 0.861 257 N CB 1.876 40.374 38.487 0.019 0.000 1.479 257 N HN 1.097 nan 8.380 nan 0.000 0.547 258 A N -0.106 122.714 122.820 -0.000 0.000 2.616 258 A HA 0.844 5.164 4.320 0.001 0.000 0.253 258 A C -0.054 177.576 177.584 0.076 0.000 1.239 258 A CA -0.117 51.964 52.037 0.074 0.000 0.914 258 A CB 0.437 19.433 19.000 -0.006 0.000 1.454 258 A HN 0.899 nan 8.150 nan 0.000 0.460 259 T N -2.953 111.659 114.554 0.097 0.000 2.926 259 T HA 0.466 4.817 4.350 0.001 0.000 0.289 259 T C 0.780 175.540 174.700 0.100 0.000 1.054 259 T CA -0.049 62.103 62.100 0.088 0.000 1.015 259 T CB 0.916 69.836 68.868 0.086 0.000 1.167 259 T HN 0.716 nan 8.240 nan 0.000 0.526 260 I N 0.529 121.168 120.570 0.114 0.000 2.361 260 I HA -0.022 4.148 4.170 0.001 0.000 0.251 260 I C 2.261 178.530 176.117 0.252 0.000 1.133 260 I CA 1.553 62.960 61.300 0.177 0.000 1.413 260 I CB -0.617 37.483 38.000 0.168 0.000 1.073 260 I HN 0.948 nan 8.210 nan 0.000 0.424 261 E N -0.222 120.079 120.200 0.168 0.000 2.051 261 E HA -0.183 4.168 4.350 0.001 0.000 0.189 261 E C 2.276 178.982 176.600 0.176 0.000 0.979 261 E CA 1.279 57.775 56.400 0.159 0.000 0.803 261 E CB -0.212 29.524 29.700 0.059 0.000 0.761 261 E HN 0.582 nan 8.360 nan 0.000 0.451 262 S N 0.354 116.140 115.700 0.144 0.000 2.419 262 S HA -0.129 4.342 4.470 0.001 0.000 0.233 262 S C 2.140 176.900 174.600 0.266 0.000 1.016 262 S CA 1.043 59.350 58.200 0.178 0.000 0.974 262 S CB -0.356 62.967 63.200 0.205 0.000 0.786 262 S HN 0.226 nan 8.310 nan 0.000 0.492 263 V N 2.040 122.028 119.914 0.122 0.000 2.490 263 V HA -0.185 3.936 4.120 0.001 0.000 0.250 263 V C 2.124 178.097 176.094 -0.201 0.000 1.061 263 V CA 2.210 64.466 62.300 -0.073 0.000 1.064 263 V CB -0.872 30.749 31.823 -0.336 0.000 0.670 263 V HN 0.675 nan 8.190 nan 0.000 0.461 264 H N -0.361 118.671 119.070 -0.064 0.000 2.495 264 H HA 0.057 4.613 4.556 0.001 0.000 0.287 264 H C 2.464 177.846 175.328 0.090 0.000 1.033 264 H CA 1.354 57.362 56.048 -0.067 0.000 1.307 264 H CB -0.012 29.702 29.762 -0.080 0.000 1.401 264 H HN 0.357 nan 8.280 nan 0.000 0.555 265 R N -0.672 119.950 120.500 0.204 0.000 2.093 265 R HA -0.111 4.229 4.340 0.001 0.000 0.224 265 R C 1.443 177.934 176.300 0.318 0.000 1.101 265 R CA 1.144 57.361 56.100 0.195 0.000 0.979 265 R CB -0.175 30.147 30.300 0.037 0.000 0.877 265 R HN 0.366 nan 8.270 nan 0.000 0.441 266 W N 0.324 121.716 121.300 0.152 0.000 2.355 266 W HA -0.040 4.621 4.660 0.002 0.000 0.309 266 W C 2.406 179.060 176.519 0.226 0.000 1.206 266 W CA 1.542 59.011 57.345 0.206 0.000 1.284 266 W CB -0.758 28.689 29.460 -0.022 0.000 1.145 266 W HN 0.196 nan 8.180 nan 0.000 0.502 267 G N -0.896 108.071 108.800 0.278 0.000 2.418 267 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 267 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 267 G C 1.153 176.208 174.900 0.257 0.000 1.158 267 G CA 0.921 46.099 45.100 0.130 0.000 0.771 267 G HN 0.364 nan 8.290 nan 0.000 0.545 268 W N 0.542 121.931 121.300 0.148 0.000 2.358 268 W HA -0.015 4.645 4.660 0.000 0.000 0.303 268 W C 2.095 178.745 176.519 0.218 0.000 1.208 268 W CA 1.351 58.797 57.345 0.169 0.000 1.274 268 W CB -0.320 29.249 29.460 0.182 0.000 1.138 268 W HN 0.117 nan 8.180 nan 0.000 0.515 269 F N -0.146 120.069 119.950 0.443 0.000 2.113 269 F HA -0.155 4.372 4.527 0.001 0.000 0.297 269 F C 2.019 177.833 175.800 0.024 0.000 1.103 269 F CA 1.747 59.885 58.000 0.229 0.000 1.248 269 F CB -1.244 37.916 39.000 0.266 0.000 0.999 269 F HN -0.164 nan 8.300 nan 0.000 0.475 270 F N 0.159 120.040 119.950 -0.116 0.000 2.126 270 F HA -0.177 4.351 4.527 0.002 0.000 0.299 270 F C 3.066 178.699 175.800 -0.279 0.000 1.096 270 F CA 1.669 59.564 58.000 -0.176 0.000 1.255 270 F CB -1.396 37.728 39.000 0.205 0.000 0.997 270 F HN 0.093 nan 8.300 nan 0.000 0.479 271 S N 0.012 115.696 115.700 -0.027 0.000 2.356 271 S HA -0.193 4.277 4.470 0.001 0.000 0.223 271 S C 2.177 176.595 174.600 -0.303 0.000 1.032 271 S CA 1.284 59.413 58.200 -0.118 0.000 1.005 271 S CB -0.673 62.464 63.200 -0.104 0.000 0.867 271 S HN 0.284 nan 8.310 nan 0.000 0.449 272 L N 1.593 122.511 121.223 -0.507 0.000 2.012 272 L HA -0.040 4.300 4.340 0.001 0.000 0.210 272 L C 2.269 178.817 176.870 -0.537 0.000 1.073 272 L CA 1.981 56.479 54.840 -0.570 0.000 0.748 272 L CB -0.576 41.002 42.059 -0.803 0.000 0.891 272 L HN 0.316 nan 8.230 nan 0.000 0.431 273 M N -1.392 117.698 119.600 -0.850 0.000 2.460 273 M HA -0.100 4.380 4.480 0.001 0.000 0.263 273 M C 2.172 178.082 176.300 -0.649 0.000 1.071 273 M CA 0.907 55.565 55.300 -1.071 0.000 1.096 273 M CB -1.153 29.996 32.600 -2.419 0.000 1.408 273 M HN 0.184 nan 8.290 nan 0.000 0.463 274 V N 0.149 119.816 119.914 -0.412 0.000 2.295 274 V HA -0.266 3.854 4.120 0.001 0.000 0.246 274 V C 2.576 178.531 176.094 -0.231 0.000 1.049 274 V CA 1.382 63.569 62.300 -0.189 0.000 1.024 274 V CB -0.497 31.259 31.823 -0.111 0.000 0.648 274 V HN 0.377 nan 8.190 nan 0.000 0.447 275 M N -0.825 118.639 119.600 -0.225 0.000 2.156 275 M HA -0.057 4.424 4.480 0.001 0.000 0.264 275 M C 2.278 178.528 176.300 -0.083 0.000 1.067 275 M CA 1.353 56.544 55.300 -0.182 0.000 1.131 275 M CB -0.961 31.617 32.600 -0.036 0.000 1.368 275 M HN 0.257 nan 8.290 nan 0.000 0.416 276 V N 0.193 120.038 119.914 -0.115 0.000 2.295 276 V HA -0.233 3.888 4.120 0.001 0.000 0.246 276 V C 2.483 178.572 176.094 -0.008 0.000 1.049 276 V CA 1.930 64.197 62.300 -0.055 0.000 1.024 276 V CB -0.814 30.914 31.823 -0.158 0.000 0.648 276 V HN 0.429 nan 8.190 nan 0.000 0.447 277 S N 0.218 115.889 115.700 -0.048 0.000 2.368 277 S HA -0.156 4.314 4.470 0.001 0.000 0.225 277 S C 2.207 176.901 174.600 0.158 0.000 1.030 277 S CA 1.392 59.665 58.200 0.122 0.000 0.999 277 S CB -0.500 62.792 63.200 0.154 0.000 0.844 277 S HN 0.651 nan 8.310 nan 0.000 0.459 278 A N 1.453 124.270 122.820 -0.005 0.000 1.902 278 A HA -0.066 4.254 4.320 0.001 0.000 0.217 278 A C 2.339 180.025 177.584 0.171 0.000 1.181 278 A CA 1.821 53.833 52.037 -0.041 0.000 0.623 278 A CB -0.894 17.741 19.000 -0.607 0.000 0.818 278 A HN 0.438 nan 8.150 nan 0.000 0.443 279 S N -0.369 115.460 115.700 0.214 0.000 2.356 279 S HA -0.137 4.334 4.470 0.001 0.000 0.223 279 S C 1.895 176.596 174.600 0.168 0.000 1.032 279 S CA 1.465 59.850 58.200 0.308 0.000 1.005 279 S CB -0.501 62.949 63.200 0.417 0.000 0.867 279 S HN 0.344 nan 8.310 nan 0.000 0.449 280 V N 1.725 121.684 119.914 0.076 0.000 2.343 280 V HA -0.152 3.968 4.120 0.001 0.000 0.247 280 V C 2.618 178.544 176.094 -0.280 0.000 1.051 280 V CA 1.917 64.133 62.300 -0.140 0.000 1.036 280 V CB -1.524 30.131 31.823 -0.280 0.000 0.654 280 V HN 0.590 nan 8.190 nan 0.000 0.451 281 G N 0.112 108.849 108.800 -0.105 0.000 2.421 281 G HA2 -0.209 3.751 3.960 0.001 0.000 0.216 281 G HA3 -0.209 3.751 3.960 0.001 0.000 0.216 281 G C 1.469 176.401 174.900 0.053 0.000 1.171 281 G CA 0.869 45.944 45.100 -0.041 0.000 0.775 281 G HN 0.387 nan 8.290 nan 0.000 0.543 282 I N 0.811 121.477 120.570 0.160 0.000 2.315 282 I HA -0.020 4.151 4.170 0.001 0.000 0.248 282 I C 2.763 178.957 176.117 0.128 0.000 1.117 282 I CA 0.734 62.159 61.300 0.209 0.000 1.404 282 I CB -0.887 37.243 38.000 0.218 0.000 1.071 282 I HN 0.172 nan 8.210 nan 0.000 0.419 283 L N -0.194 121.067 121.223 0.064 0.000 2.141 283 L HA -0.160 4.180 4.340 0.001 0.000 0.209 283 L C 2.453 179.309 176.870 -0.022 0.000 1.094 283 L CA 0.976 55.833 54.840 0.029 0.000 0.763 283 L CB -0.374 41.703 42.059 0.030 0.000 0.908 283 L HN 0.197 nan 8.230 nan 0.000 0.437 284 L N -1.143 120.060 121.223 -0.033 0.000 2.270 284 L HA 0.005 4.346 4.340 0.001 0.000 0.210 284 L C 0.839 177.693 176.870 -0.027 0.000 1.104 284 L CA 0.161 54.994 54.840 -0.011 0.000 0.804 284 L CB -0.381 41.636 42.059 -0.070 0.000 0.937 284 L HN 0.108 nan 8.230 nan 0.000 0.450 285 T N 0.309 114.891 114.554 0.047 0.000 2.853 285 T HA 0.309 4.660 4.350 0.001 0.000 0.298 285 T C 1.144 175.642 174.700 -0.337 0.000 0.978 285 T CA 0.780 62.801 62.100 -0.132 0.000 1.152 285 T CB 1.112 69.969 68.868 -0.019 0.000 0.914 285 T HN 0.558 nan 8.240 nan 0.000 0.539 286 G N 3.703 112.255 108.800 -0.413 0.000 2.458 286 G HA2 -0.362 3.599 3.960 0.001 0.000 0.237 286 G HA3 -0.362 3.599 3.960 0.001 0.000 0.237 286 G C 1.309 176.122 174.900 -0.146 0.000 1.113 286 G CA 0.756 45.796 45.100 -0.101 0.000 0.655 286 G HN 0.684 nan 8.290 nan 0.000 0.513 287 T N -0.003 114.382 114.554 -0.282 0.000 2.698 287 T HA 0.201 4.551 4.350 0.001 0.000 0.260 287 T C 1.651 175.935 174.700 -0.693 0.000 1.044 287 T CA 1.827 63.571 62.100 -0.594 0.000 1.149 287 T CB -0.199 68.162 68.868 -0.844 0.000 0.864 287 T HN 0.318 nan 8.240 nan 0.000 0.419 288 F N 0.022 119.904 119.950 -0.112 0.000 2.746 288 F HA 0.471 4.998 4.527 0.001 0.000 0.320 288 F C -0.034 175.639 175.800 -0.211 0.000 1.097 288 F CA -0.854 57.074 58.000 -0.120 0.000 1.195 288 F CB 0.666 39.610 39.000 -0.092 0.000 1.056 288 F HN -0.155 nan 8.300 nan 0.000 0.562 289 V N 0.128 119.897 119.914 -0.242 0.000 2.686 289 V HA 0.291 4.412 4.120 0.001 0.000 0.306 289 V C -0.272 175.572 176.094 -0.417 0.000 1.065 289 V CA -0.592 61.389 62.300 -0.531 0.000 0.894 289 V CB 2.268 33.222 31.823 -1.449 0.000 1.004 289 V HN -0.161 nan 8.190 nan 0.000 0.424 290 D N 2.271 122.531 120.400 -0.233 0.000 2.380 290 D HA 0.106 4.746 4.640 0.001 0.000 0.212 290 D C 0.415 176.708 176.300 -0.012 0.000 1.021 290 D CA 0.807 54.784 54.000 -0.038 0.000 0.884 290 D CB 0.510 41.302 40.800 -0.014 0.000 1.001 290 D HN 0.494 nan 8.370 nan 0.000 0.506 291 N N -0.106 118.540 118.700 -0.090 0.000 2.558 291 N HA 0.022 4.763 4.740 0.001 0.000 0.285 291 N C -0.085 175.479 175.510 0.089 0.000 1.112 291 N CA -0.350 52.727 53.050 0.046 0.000 0.857 291 N CB 0.204 38.742 38.487 0.086 0.000 1.376 291 N HN -0.036 nan 8.380 nan 0.000 0.526 292 W N 1.883 123.336 121.300 0.255 0.000 2.363 292 W HA -0.166 4.495 4.660 0.001 0.000 0.296 292 W C 1.825 178.572 176.519 0.380 0.000 1.212 292 W CA 0.668 58.189 57.345 0.294 0.000 1.260 292 W CB -0.261 29.333 29.460 0.223 0.000 1.131 292 W HN 0.671 nan 8.180 nan 0.000 0.530 293 Y N 0.654 121.165 120.300 0.351 0.000 2.145 293 Y HA -0.253 4.297 4.550 0.001 0.000 0.286 293 Y C 2.104 178.015 175.900 0.019 0.000 1.145 293 Y CA 1.840 59.907 58.100 -0.054 0.000 1.148 293 Y CB -0.854 37.474 38.460 -0.220 0.000 0.981 293 Y HN -0.147 nan 8.280 nan 0.000 0.507 294 L N -1.287 119.894 121.223 -0.070 0.000 2.131 294 L HA -0.210 4.130 4.340 0.001 0.000 0.210 294 L C 2.293 179.131 176.870 -0.053 0.000 1.092 294 L CA 1.546 56.281 54.840 -0.176 0.000 0.759 294 L CB -0.731 41.325 42.059 -0.006 0.000 0.903 294 L HN 0.501 nan 8.230 nan 0.000 0.435 295 W N 0.033 121.304 121.300 -0.048 0.000 2.381 295 W HA -0.214 4.446 4.660 0.001 0.000 0.301 295 W C 2.519 179.114 176.519 0.127 0.000 1.205 295 W CA 1.332 58.710 57.345 0.054 0.000 1.285 295 W CB -0.297 29.251 29.460 0.147 0.000 1.133 295 W HN 0.065 nan 8.180 nan 0.000 0.521 296 C N -0.575 118.922 119.300 0.330 0.000 2.440 296 C HA -0.135 4.325 4.460 0.001 0.000 0.278 296 C C 2.750 177.664 174.990 -0.126 0.000 1.295 296 C CA 1.108 60.218 59.018 0.153 0.000 1.738 296 C CB -1.276 26.714 27.740 0.416 0.000 1.987 296 C HN 0.229 nan 8.230 nan 0.000 0.492 297 V N 1.275 121.008 119.914 -0.301 0.000 2.295 297 V HA -0.239 3.882 4.120 0.001 0.000 0.246 297 V C 2.549 178.474 176.094 -0.282 0.000 1.049 297 V CA 2.113 64.209 62.300 -0.339 0.000 1.024 297 V CB -0.674 30.862 31.823 -0.479 0.000 0.648 297 V HN 0.575 nan 8.190 nan 0.000 0.447 298 K N -0.608 119.587 120.400 -0.341 0.000 2.103 298 K HA -0.219 4.101 4.320 0.001 0.000 0.207 298 K C 1.760 178.020 176.600 -0.567 0.000 1.048 298 K CA 1.632 57.650 56.287 -0.448 0.000 0.930 298 K CB -0.153 32.013 32.500 -0.557 0.000 0.716 298 K HN 0.551 nan 8.250 nan 0.000 0.444 299 H N -0.941 117.914 119.070 -0.359 0.000 2.538 299 H HA 0.134 4.690 4.556 0.001 0.000 0.286 299 H C 0.784 175.980 175.328 -0.220 0.000 1.035 299 H CA 0.673 56.514 56.048 -0.344 0.000 1.169 299 H CB 0.504 29.923 29.762 -0.572 0.000 1.417 299 H HN 0.547 nan 8.280 nan 0.000 0.567 300 G N 0.898 109.623 108.800 -0.126 0.000 2.203 300 G HA2 -0.344 3.616 3.960 0.001 0.000 0.263 300 G HA3 -0.344 3.616 3.960 0.001 0.000 0.263 300 G C 1.192 176.063 174.900 -0.049 0.000 1.012 300 G CA 0.657 45.706 45.100 -0.085 0.000 0.749 300 G HN 0.592 nan 8.290 nan 0.000 0.512 301 A N -0.807 121.995 122.820 -0.030 0.000 2.063 301 A HA 0.772 5.092 4.320 0.001 0.000 0.211 301 A C 1.737 179.363 177.584 0.070 0.000 1.177 301 A CA 1.530 53.580 52.037 0.022 0.000 0.759 301 A CB -0.035 18.996 19.000 0.052 0.000 0.857 301 A HN 2.078 nan 8.150 nan 0.000 0.468 302 A N 2.203 125.065 122.820 0.070 0.000 2.520 302 A HA 0.484 4.805 4.320 0.001 0.000 0.245 302 A C -1.832 175.785 177.584 0.056 0.000 1.072 302 A CA -0.732 51.392 52.037 0.145 0.000 0.761 302 A CB -0.483 18.489 19.000 -0.047 0.000 1.004 302 A HN 0.388 nan 8.150 nan 0.000 0.499 303 P HA 0.392 nan 4.420 nan 0.000 0.277 303 P C -1.075 176.001 177.300 -0.373 0.000 1.240 303 P CA -0.142 62.865 63.100 -0.155 0.000 0.798 303 P CB 1.239 32.863 31.700 -0.128 0.000 0.979 304 D N 0.356 120.452 120.400 -0.507 0.000 2.490 304 D HA 0.519 5.160 4.640 0.001 0.000 0.232 304 D C -1.405 174.509 176.300 -0.644 0.000 1.053 304 D CA -0.409 53.314 54.000 -0.461 0.000 0.914 304 D CB 1.043 41.750 40.800 -0.156 0.000 1.431 304 D HN 0.230 nan 8.370 nan 0.000 0.483 305 Y N -0.056 120.282 120.300 0.063 0.000 2.553 305 Y HA 0.533 5.083 4.550 0.001 0.000 0.347 305 Y C -1.824 174.107 175.900 0.052 0.000 1.019 305 Y CA -1.853 56.279 58.100 0.053 0.000 1.032 305 Y CB 0.564 39.055 38.460 0.051 0.000 1.284 305 Y HN 0.208 nan 8.280 nan 0.000 0.466 306 P HA 0.420 nan 4.420 nan 0.000 0.272 306 P C -0.904 176.489 177.300 0.154 0.000 1.240 306 P CA -0.526 62.659 63.100 0.142 0.000 0.791 306 P CB 0.555 32.326 31.700 0.119 0.000 0.978 307 A N 0.398 123.286 122.820 0.114 0.000 2.322 307 A HA 0.268 4.588 4.320 0.001 0.000 0.269 307 A C 0.033 177.701 177.584 0.141 0.000 1.094 307 A CA -0.078 52.028 52.037 0.114 0.000 0.807 307 A CB -0.043 18.999 19.000 0.069 0.000 1.047 307 A HN 0.705 nan 8.150 nan 0.000 0.487 308 Y N 1.710 122.021 120.300 0.019 0.000 2.333 308 Y HA 0.389 4.939 4.550 0.001 0.000 0.287 308 Y C 0.539 176.443 175.900 0.006 0.000 1.149 308 Y CA 0.546 58.651 58.100 0.008 0.000 1.193 308 Y CB -0.178 38.280 38.460 -0.004 0.000 1.175 308 Y HN 0.486 nan 8.280 nan 0.000 0.518 309 L N 1.902 123.159 121.223 0.056 0.000 2.468 309 L HA 0.312 4.652 4.340 0.001 0.000 0.254 309 L C -2.032 174.828 176.870 -0.016 0.000 1.171 309 L CA -2.082 52.736 54.840 -0.037 0.000 0.809 309 L CB 0.081 42.173 42.059 0.056 0.000 1.155 309 L HN 0.068 nan 8.230 nan 0.000 0.473 310 P HA 0.003 nan 4.420 nan 0.000 0.265 310 P C -0.742 176.563 177.300 0.009 0.000 1.187 310 P CA -0.121 62.971 63.100 -0.013 0.000 0.766 310 P CB 0.447 32.137 31.700 -0.017 0.000 0.820 311 A N 3.011 125.839 122.820 0.013 0.000 2.531 311 A HA 0.271 4.592 4.320 0.001 0.000 0.236 311 A C 0.239 177.831 177.584 0.015 0.000 1.062 311 A CA 0.637 52.687 52.037 0.022 0.000 0.760 311 A CB -0.400 18.613 19.000 0.021 0.000 0.995 311 A HN 0.503 nan 8.150 nan 0.000 0.501 312 T N 4.873 119.437 114.554 0.017 0.000 2.864 312 T HA 0.493 4.844 4.350 0.001 0.000 0.310 312 T C -2.386 172.320 174.700 0.010 0.000 1.040 312 T CA -0.525 61.581 62.100 0.011 0.000 0.977 312 T CB 0.795 69.670 68.868 0.012 0.000 0.976 312 T HN 0.605 nan 8.240 nan 0.000 0.459 313 P HA 0.174 nan 4.420 nan 0.000 0.269 313 P C -0.195 177.107 177.300 0.003 0.000 1.209 313 P CA -0.541 62.562 63.100 0.005 0.000 0.776 313 P CB 0.475 32.177 31.700 0.003 0.000 0.876 314 D N 3.024 123.425 120.400 0.003 0.000 2.412 314 D HA -0.005 4.636 4.640 0.001 0.000 0.257 314 D C -1.531 174.768 176.300 -0.002 0.000 1.217 314 D CA -1.608 52.392 54.000 0.000 0.000 0.897 314 D CB 0.678 41.478 40.800 -0.000 0.000 1.132 314 D HN 0.120 nan 8.370 nan 0.000 0.493 315 P HA -0.109 nan 4.420 nan 0.000 0.216 315 P C 0.982 178.279 177.300 -0.004 0.000 1.150 315 P CA 1.449 64.547 63.100 -0.003 0.000 0.837 315 P CB 0.114 31.812 31.700 -0.004 0.000 0.786 316 A N 0.079 122.896 122.820 -0.006 0.000 2.076 316 A HA -0.171 4.149 4.320 0.001 0.000 0.220 316 A C 2.170 179.750 177.584 -0.006 0.000 1.160 316 A CA 2.114 54.147 52.037 -0.007 0.000 0.653 316 A CB -1.413 17.582 19.000 -0.008 0.000 0.801 316 A HN 0.370 nan 8.150 nan 0.000 0.455 317 S N -1.127 114.571 115.700 -0.005 0.000 2.575 317 S HA 0.355 4.826 4.470 0.001 0.000 0.215 317 S C 0.514 175.112 174.600 -0.004 0.000 0.966 317 S CA -0.479 57.718 58.200 -0.004 0.000 0.911 317 S CB -0.485 62.713 63.200 -0.003 0.000 0.780 317 S HN 0.364 nan 8.310 nan 0.000 0.514 318 L N 2.823 124.044 121.223 -0.004 0.000 2.464 318 L HA 0.337 4.678 4.340 0.001 0.000 0.264 318 L C -1.969 174.898 176.870 -0.004 0.000 1.199 318 L CA -1.996 52.842 54.840 -0.003 0.000 0.818 318 L CB -0.076 41.981 42.059 -0.003 0.000 1.102 318 L HN 0.102 nan 8.230 nan 0.000 0.473 319 P HA 0.056 nan 4.420 nan 0.000 0.271 319 P C 0.579 177.877 177.300 -0.004 0.000 1.233 319 P CA 0.429 63.526 63.100 -0.004 0.000 0.764 319 P CB 1.057 32.755 31.700 -0.004 0.000 0.825 320 G N 2.377 111.175 108.800 -0.004 0.000 2.179 320 G HA2 -0.196 3.764 3.960 0.001 0.000 0.260 320 G HA3 -0.196 3.764 3.960 0.001 0.000 0.260 320 G C 0.426 175.323 174.900 -0.004 0.000 0.977 320 G CA 0.060 45.158 45.100 -0.004 0.000 0.641 320 G HN 0.892 nan 8.290 nan 0.000 0.533 321 A N 1.200 124.017 122.820 -0.005 0.000 2.445 321 A HA 0.628 4.949 4.320 0.001 0.000 0.242 321 A C -0.184 177.396 177.584 -0.006 0.000 1.075 321 A CA 0.082 52.116 52.037 -0.005 0.000 0.777 321 A CB 0.151 19.148 19.000 -0.005 0.000 1.013 321 A HN 0.454 nan 8.150 nan 0.000 0.493 322 P HA 0.258 nan 4.420 nan 0.000 0.289 322 P C -0.226 177.070 177.300 -0.007 0.000 1.299 322 P CA -0.578 62.518 63.100 -0.006 0.000 0.766 322 P CB 0.580 32.277 31.700 -0.006 0.000 1.226 323 K N 0.000 120.395 120.400 -0.008 0.000 2.780 323 K HA 0.000 4.321 4.320 0.001 0.000 0.191 323 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 323 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543