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 3g7f_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 YGNFYYCPWL 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 0.000 177.296 177.584 -0.480 0.000 1.274 1 A CA 0.000 51.786 52.037 -0.418 0.000 0.836 1 A CB 0.000 18.604 19.000 -0.661 0.000 0.831 2 D N 1.483 121.674 120.400 -0.349 0.000 2.441 2 D HA 0.378 5.018 4.640 0.000 0.000 0.221 2 D C 0.368 176.513 176.300 -0.258 0.000 1.156 2 D CA -0.001 53.852 54.000 -0.246 0.000 0.896 2 D CB -0.038 40.658 40.800 -0.172 0.000 1.028 2 D HN 0.414 nan 8.370 nan 0.000 0.509 3 Y N 1.646 121.898 120.300 -0.079 0.000 2.274 3 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 3 Y C 2.358 178.133 175.900 -0.208 0.000 1.145 3 Y CA 0.743 58.786 58.100 -0.095 0.000 1.203 3 Y CB -0.085 38.321 38.460 -0.090 0.000 0.984 3 Y HN 0.399 nan 8.280 nan 0.000 0.533 4 Q N -0.308 119.441 119.800 -0.086 0.000 2.268 4 Q HA -0.194 4.146 4.340 0.000 0.000 0.210 4 Q C 2.249 178.190 176.000 -0.099 0.000 0.988 4 Q CA 2.071 57.788 55.803 -0.144 0.000 0.883 4 Q CB -1.059 27.608 28.738 -0.118 0.000 0.911 4 Q HN 0.674 nan 8.270 nan 0.000 0.430 5 T N -2.668 111.841 114.554 -0.075 0.000 3.023 5 T HA 0.068 4.418 4.350 0.000 0.000 0.266 5 T C 1.929 176.628 174.700 -0.002 0.000 1.093 5 T CA 0.341 62.410 62.100 -0.051 0.000 1.129 5 T CB -0.128 68.698 68.868 -0.070 0.000 0.899 5 T HN 0.176 nan 8.240 nan 0.000 0.491 6 I N -0.251 120.350 120.570 0.051 0.000 2.339 6 I HA 0.211 4.381 4.170 0.000 0.000 0.245 6 I C 0.711 176.984 176.117 0.260 0.000 1.096 6 I CA 0.278 61.678 61.300 0.167 0.000 1.408 6 I CB 0.037 38.209 38.000 0.286 0.000 1.092 6 I HN 0.430 nan 8.210 nan 0.000 0.423 7 Y N -1.824 118.496 120.300 0.034 0.000 2.641 7 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 7 Y C -0.792 175.109 175.900 0.001 0.000 1.174 7 Y CA -1.820 56.288 58.100 0.013 0.000 1.057 7 Y CB 0.176 38.649 38.460 0.022 0.000 1.322 7 Y HN -0.316 nan 8.280 nan 0.000 0.457 8 T N 3.480 117.952 114.554 -0.138 0.000 2.738 8 T HA 0.116 4.466 4.350 0.000 0.000 0.293 8 T C 0.795 175.321 174.700 -0.290 0.000 0.913 8 T CA -0.070 61.900 62.100 -0.218 0.000 1.103 8 T CB 0.847 69.656 68.868 -0.098 0.000 0.880 8 T HN 0.772 nan 8.240 nan 0.000 0.526 9 Q N 2.390 121.949 119.800 -0.401 0.000 2.046 9 Q HA 0.057 4.397 4.340 0.000 0.000 0.200 9 Q C 0.278 176.231 176.000 -0.079 0.000 0.975 9 Q CA 1.032 56.669 55.803 -0.276 0.000 0.836 9 Q CB 0.109 28.697 28.738 -0.250 0.000 0.896 9 Q HN 0.656 nan 8.270 nan 0.000 0.428 10 I N 1.148 121.669 120.570 -0.083 0.000 2.439 10 I HA 0.178 4.348 4.170 0.000 0.000 0.283 10 I C -0.765 175.328 176.117 -0.040 0.000 1.023 10 I CA -0.516 60.761 61.300 -0.039 0.000 1.100 10 I CB 1.804 39.780 38.000 -0.039 0.000 1.238 10 I HN 0.005 nan 8.210 nan 0.000 0.445 11 Q N 4.405 124.194 119.800 -0.019 0.000 2.259 11 Q HA 0.715 5.055 4.340 0.000 0.000 0.249 11 Q C -0.240 175.749 176.000 -0.019 0.000 0.914 11 Q CA -0.666 55.123 55.803 -0.023 0.000 0.904 11 Q CB 2.180 30.906 28.738 -0.020 0.000 1.213 11 Q HN 0.759 nan 8.270 nan 0.000 0.428 12 A N 2.645 125.448 122.820 -0.028 0.000 2.312 12 A HA 0.712 5.032 4.320 0.000 0.000 0.328 12 A C -0.561 176.992 177.584 -0.052 0.000 1.158 12 A CA -0.702 51.314 52.037 -0.036 0.000 0.821 12 A CB 0.907 19.888 19.000 -0.032 0.000 1.170 12 A HN 0.562 nan 8.150 nan 0.000 0.490 13 R N 0.058 120.512 120.500 -0.076 0.000 2.750 13 R HA 0.793 5.133 4.340 0.000 0.000 0.281 13 R C -0.188 176.050 176.300 -0.103 0.000 0.972 13 R CA -0.198 55.822 56.100 -0.134 0.000 0.912 13 R CB 2.018 32.202 30.300 -0.194 0.000 1.187 13 R HN 1.204 nan 8.270 nan 0.000 0.464 14 G N 1.419 110.156 108.800 -0.104 0.000 2.559 14 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 14 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 14 G C -2.833 172.056 174.900 -0.018 0.000 1.424 14 G CA -0.797 44.272 45.100 -0.052 0.000 0.786 14 G HN 0.285 nan 8.290 nan 0.000 0.485 15 P HA 0.214 nan 4.420 nan 0.000 0.268 15 P C 0.008 177.352 177.300 0.073 0.000 1.205 15 P CA -0.264 62.861 63.100 0.043 0.000 0.771 15 P CB 0.256 31.953 31.700 -0.005 0.000 0.858 16 H N 2.422 121.541 119.070 0.083 0.000 2.790 16 H HA 0.200 4.756 4.556 0.000 0.000 0.358 16 H C -0.479 174.875 175.328 0.045 0.000 1.103 16 H CA -0.101 56.005 56.048 0.096 0.000 1.426 16 H CB 0.408 30.248 29.762 0.129 0.000 1.424 16 H HN 0.275 nan 8.280 nan 0.000 0.599 17 I N 2.951 123.499 120.570 -0.037 0.000 2.392 17 I HA 0.123 4.293 4.170 0.000 0.000 0.295 17 I C 0.025 176.093 176.117 -0.080 0.000 0.985 17 I CA -0.417 60.823 61.300 -0.100 0.000 1.221 17 I CB 1.686 39.665 38.000 -0.035 0.000 1.366 17 I HN 0.587 nan 8.210 nan 0.000 0.467 18 T N 5.435 119.918 114.554 -0.119 0.000 2.809 18 T HA 0.383 4.733 4.350 0.000 0.000 0.284 18 T C -0.329 174.333 174.700 -0.063 0.000 0.992 18 T CA -0.460 61.606 62.100 -0.058 0.000 0.957 18 T CB 1.576 70.417 68.868 -0.045 0.000 0.942 18 T HN 0.142 nan 8.240 nan 0.000 0.439 19 V N 3.146 123.023 119.914 -0.063 0.000 2.383 19 V HA 0.384 4.504 4.120 0.000 0.000 0.275 19 V C 0.728 176.764 176.094 -0.097 0.000 1.036 19 V CA -0.623 61.627 62.300 -0.083 0.000 0.889 19 V CB 1.557 33.323 31.823 -0.095 0.000 0.985 19 V HN 0.944 nan 8.190 nan 0.000 0.459 20 S N 4.050 119.694 115.700 -0.092 0.000 2.510 20 S HA 0.477 4.947 4.470 0.000 0.000 0.279 20 S C 0.539 175.047 174.600 -0.154 0.000 1.284 20 S CA -0.077 58.065 58.200 -0.098 0.000 1.059 20 S CB 0.340 63.498 63.200 -0.070 0.000 0.901 20 S HN 1.021 nan 8.310 nan 0.000 0.491 21 G N 2.996 111.675 108.800 -0.201 0.000 2.504 21 G HA2 0.284 4.244 3.960 0.000 0.000 0.288 21 G HA3 0.284 4.244 3.960 0.000 0.000 0.288 21 G C 0.448 175.178 174.900 -0.284 0.000 1.182 21 G CA -0.515 44.382 45.100 -0.338 0.000 0.894 21 G HN 0.848 nan 8.290 nan 0.000 0.521 22 E N -0.725 119.245 120.200 -0.383 0.000 2.209 22 E HA -0.049 4.301 4.350 0.000 0.000 0.196 22 E C -0.011 176.643 176.600 0.091 0.000 0.993 22 E CA 1.363 57.678 56.400 -0.142 0.000 0.819 22 E CB 0.037 29.692 29.700 -0.073 0.000 0.745 22 E HN 0.540 nan 8.360 nan 0.000 0.477 23 W N -3.186 118.100 121.300 -0.024 0.000 3.137 23 W HA 0.523 5.184 4.660 0.000 0.000 0.324 23 W C 0.210 176.752 176.519 0.038 0.000 1.253 23 W CA -0.509 56.842 57.345 0.010 0.000 1.183 23 W CB 0.378 29.850 29.460 0.019 0.000 1.424 23 W HN -0.021 nan 8.180 nan 0.000 0.566 24 G N 0.954 109.958 108.800 0.339 0.000 2.141 24 G HA2 -0.337 3.623 3.960 0.000 0.000 0.231 24 G HA3 -0.337 3.623 3.960 0.000 0.000 0.231 24 G C 0.461 175.522 174.900 0.268 0.000 0.984 24 G CA 0.391 45.727 45.100 0.394 0.000 0.660 24 G HN 0.581 nan 8.290 nan 0.000 0.525 25 D N 0.382 120.859 120.400 0.127 0.000 2.182 25 D HA -0.062 4.578 4.640 0.000 0.000 0.201 25 D C 1.991 178.348 176.300 0.095 0.000 0.986 25 D CA 1.307 55.359 54.000 0.086 0.000 0.847 25 D CB -0.280 40.543 40.800 0.038 0.000 0.942 25 D HN 0.663 nan 8.370 nan 0.000 0.467 26 N N 0.091 118.845 118.700 0.091 0.000 2.449 26 N HA -0.024 4.716 4.740 0.000 0.000 0.191 26 N C -0.001 175.529 175.510 0.033 0.000 1.161 26 N CA 0.152 53.236 53.050 0.058 0.000 0.863 26 N CB 0.391 38.907 38.487 0.048 0.000 0.980 26 N HN 0.041 nan 8.380 nan 0.000 0.458 27 D N -0.276 120.147 120.400 0.037 0.000 2.395 27 D HA 0.089 4.729 4.640 0.000 0.000 0.213 27 D C -0.152 176.079 176.300 -0.115 0.000 1.110 27 D CA 0.013 53.952 54.000 -0.102 0.000 0.835 27 D CB 0.428 41.059 40.800 -0.281 0.000 0.965 27 D HN 0.065 nan 8.370 nan 0.000 0.505 28 R N 0.989 121.509 120.500 0.034 0.000 2.267 28 R HA 0.356 4.696 4.340 0.000 0.000 0.319 28 R C -0.155 176.150 176.300 0.010 0.000 1.067 28 R CA -0.304 55.829 56.100 0.056 0.000 0.936 28 R CB 1.200 31.563 30.300 0.105 0.000 1.006 28 R HN -0.043 nan 8.270 nan 0.000 0.452 29 V N -0.420 119.487 119.914 -0.012 0.000 2.864 29 V HA 0.992 5.112 4.120 0.000 0.000 0.314 29 V C 0.152 176.242 176.094 -0.008 0.000 1.073 29 V CA -0.298 61.992 62.300 -0.017 0.000 0.956 29 V CB 1.755 33.553 31.823 -0.040 0.000 1.023 29 V HN 0.950 nan 8.190 nan 0.000 0.435 30 G N 1.792 110.587 108.800 -0.007 0.000 2.525 30 G HA2 0.129 4.089 3.960 0.000 0.000 0.685 30 G HA3 0.129 4.089 3.960 0.000 0.000 0.685 30 G C -1.124 173.765 174.900 -0.019 0.000 1.285 30 G CA -0.341 44.760 45.100 0.000 0.000 0.849 30 G HN 1.364 nan 8.290 nan 0.000 0.653 31 K N 2.047 122.441 120.400 -0.009 0.000 2.358 31 K HA 0.614 4.934 4.320 0.000 0.000 0.260 31 K C -2.079 174.504 176.600 -0.029 0.000 0.956 31 K CA -1.863 54.398 56.287 -0.043 0.000 0.834 31 K CB 1.864 34.359 32.500 -0.008 0.000 1.102 31 K HN 0.379 nan 8.250 nan 0.000 0.431 32 P HA 0.021 nan 4.420 nan 0.000 0.266 32 P C -0.828 176.370 177.300 -0.171 0.000 1.195 32 P CA 0.075 63.026 63.100 -0.248 0.000 0.768 32 P CB 0.103 31.555 31.700 -0.413 0.000 0.838 33 F N 0.737 120.464 119.950 -0.371 0.000 2.594 33 F HA 0.734 5.261 4.527 0.000 0.000 0.335 33 F C -0.880 174.567 175.800 -0.589 0.000 1.058 33 F CA -1.426 56.390 58.000 -0.308 0.000 0.981 33 F CB 1.001 39.951 39.000 -0.083 0.000 1.289 33 F HN 0.136 nan 8.300 nan 0.000 0.490 34 Y N 0.231 120.611 120.300 0.133 0.000 2.409 34 Y HA 0.508 5.058 4.550 0.000 0.000 0.343 34 Y C -0.126 175.853 175.900 0.132 0.000 0.973 34 Y CA -1.049 57.072 58.100 0.036 0.000 1.064 34 Y CB 2.093 40.587 38.460 0.056 0.000 1.207 34 Y HN 0.763 nan 8.280 nan 0.000 0.452 35 S N 2.637 118.450 115.700 0.188 0.000 2.456 35 S HA 0.170 4.640 4.470 0.000 0.000 0.316 35 S C 0.360 175.076 174.600 0.192 0.000 1.089 35 S CA -0.521 57.813 58.200 0.223 0.000 1.101 35 S CB 0.308 63.612 63.200 0.173 0.000 0.995 35 S HN 0.696 nan 8.310 nan 0.000 0.468 36 Y N 5.230 125.568 120.300 0.063 0.000 2.200 36 Y HA -0.034 4.516 4.550 0.000 0.000 0.290 36 Y C 1.169 176.949 175.900 -0.201 0.000 1.137 36 Y CA 1.648 59.676 58.100 -0.120 0.000 1.163 36 Y CB -0.251 38.056 38.460 -0.256 0.000 0.988 36 Y HN 0.836 nan 8.280 nan 0.000 0.518 37 W N -0.499 120.789 121.300 -0.021 0.000 2.418 37 W HA -0.110 4.550 4.660 0.000 0.000 0.292 37 W C 2.219 178.683 176.519 -0.091 0.000 1.213 37 W CA 0.888 58.170 57.345 -0.105 0.000 1.283 37 W CB -0.712 28.763 29.460 0.025 0.000 1.119 37 W HN 0.121 nan 8.180 nan 0.000 0.542 38 L N 0.810 122.122 121.223 0.149 0.000 2.083 38 L HA 0.009 4.349 4.340 0.000 0.000 0.209 38 L C 2.287 179.160 176.870 0.005 0.000 1.083 38 L CA 2.362 57.247 54.840 0.075 0.000 0.752 38 L CB -1.289 40.807 42.059 0.063 0.000 0.899 38 L HN 0.024 nan 8.230 nan 0.000 0.433 39 G N -1.318 107.450 108.800 -0.054 0.000 2.535 39 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 39 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 39 G C 1.655 176.483 174.900 -0.120 0.000 1.122 39 G CA 0.709 45.758 45.100 -0.085 0.000 0.769 39 G HN 0.335 nan 8.290 nan 0.000 0.549 40 K N -0.001 120.315 120.400 -0.140 0.000 2.097 40 K HA 0.004 4.324 4.320 0.000 0.000 0.205 40 K C 1.793 178.429 176.600 0.061 0.000 1.050 40 K CA 1.156 57.426 56.287 -0.028 0.000 0.938 40 K CB -0.024 32.484 32.500 0.014 0.000 0.718 40 K HN 0.552 nan 8.250 nan 0.000 0.442 41 I N -4.340 116.258 120.570 0.046 0.000 4.147 41 I HA 0.422 4.592 4.170 0.000 0.000 0.329 41 I C 0.398 176.531 176.117 0.026 0.000 1.424 41 I CA -0.470 60.862 61.300 0.053 0.000 1.127 41 I CB 1.460 39.499 38.000 0.065 0.000 1.128 41 I HN -0.037 nan 8.210 nan 0.000 0.417 42 G N -0.455 108.353 108.800 0.014 0.000 2.619 42 G HA2 0.221 4.181 3.960 0.000 0.000 0.305 42 G HA3 0.221 4.181 3.960 0.000 0.000 0.305 42 G C -2.003 172.898 174.900 0.002 0.000 1.330 42 G CA -0.607 44.498 45.100 0.008 0.000 0.789 42 G HN -0.011 nan 8.290 nan 0.000 0.487 43 D N 0.186 120.589 120.400 0.004 0.000 2.414 43 D HA 0.378 5.018 4.640 0.000 0.000 0.242 43 D C 1.492 177.800 176.300 0.012 0.000 1.129 43 D CA 0.461 54.468 54.000 0.012 0.000 0.885 43 D CB 1.782 42.589 40.800 0.011 0.000 1.198 43 D HN 0.435 nan 8.370 nan 0.000 0.437 44 A N 4.069 126.923 122.820 0.057 0.000 1.968 44 A HA -0.144 4.176 4.320 0.000 0.000 0.217 44 A C 1.275 178.875 177.584 0.026 0.000 1.169 44 A CA 0.769 52.862 52.037 0.095 0.000 0.638 44 A CB -0.275 18.841 19.000 0.193 0.000 0.812 44 A HN 0.729 nan 8.150 nan 0.000 0.446 45 Q N 0.426 120.228 119.800 0.003 0.000 2.289 45 Q HA 0.371 4.711 4.340 0.000 0.000 0.273 45 Q C -1.177 174.579 176.000 -0.407 0.000 1.029 45 Q CA 0.167 55.744 55.803 -0.377 0.000 0.896 45 Q CB 0.199 28.823 28.738 -0.189 0.000 1.182 45 Q HN 0.550 nan 8.270 nan 0.000 0.385 46 I N 3.929 124.092 120.570 -0.679 0.000 2.474 46 I HA 0.530 4.700 4.170 0.000 0.000 0.294 46 I C 0.598 176.390 176.117 -0.541 0.000 1.005 46 I CA -0.313 60.602 61.300 -0.642 0.000 1.113 46 I CB 1.684 39.062 38.000 -1.037 0.000 1.289 46 I HN 0.969 nan 8.210 nan 0.000 0.436 47 G N 6.592 115.232 108.800 -0.267 0.000 2.877 47 G HA2 -0.147 3.813 3.960 0.000 0.000 0.279 47 G HA3 -0.147 3.813 3.960 0.000 0.000 0.279 47 G C -2.939 171.876 174.900 -0.142 0.000 1.431 47 G CA -0.962 44.056 45.100 -0.136 0.000 0.883 47 G HN 0.468 nan 8.290 nan 0.000 0.547 48 P HA 0.603 nan 4.420 nan 0.000 0.278 48 P C -0.147 177.161 177.300 0.014 0.000 1.266 48 P CA -0.604 62.480 63.100 -0.028 0.000 0.807 48 P CB 1.183 32.872 31.700 -0.019 0.000 1.094 49 I N 0.216 120.807 120.570 0.035 0.000 2.607 49 I HA 0.318 4.488 4.170 0.000 0.000 0.305 49 I C -0.553 175.621 176.117 0.096 0.000 0.995 49 I CA -1.391 59.954 61.300 0.075 0.000 1.148 49 I CB 1.373 39.420 38.000 0.078 0.000 1.323 49 I HN 0.246 nan 8.210 nan 0.000 0.461 50 Y N 6.373 126.673 120.300 0.001 0.000 2.319 50 Y HA 0.218 4.768 4.550 0.000 0.000 0.328 50 Y C -0.249 175.655 175.900 0.007 0.000 1.133 50 Y CA -0.024 58.072 58.100 -0.007 0.000 1.265 50 Y CB 0.993 39.433 38.460 -0.033 0.000 1.218 50 Y HN 0.542 nan 8.280 nan 0.000 0.508 51 L N 4.195 125.044 121.223 -0.624 0.000 2.378 51 L HA 0.568 4.908 4.340 0.000 0.000 0.195 51 L C 0.971 177.470 176.870 -0.618 0.000 1.287 51 L CA 1.331 55.901 54.840 -0.451 0.000 1.364 51 L CB -1.134 40.740 42.059 -0.307 0.000 1.310 51 L HN 0.963 nan 8.230 nan 0.000 0.732 52 G N -1.875 106.573 108.800 -0.587 0.000 2.755 52 G HA2 0.013 3.974 3.960 0.000 0.000 0.686 52 G HA3 0.013 3.974 3.960 0.000 0.000 0.686 52 G C 0.647 175.526 174.900 -0.036 0.000 1.427 52 G CA 0.225 45.169 45.100 -0.261 0.000 0.873 52 G HN 0.812 nan 8.290 nan 0.000 0.580 53 A N 0.797 123.643 122.820 0.042 0.000 1.865 53 A HA 0.085 4.405 4.320 0.000 0.000 0.217 53 A C 2.873 180.526 177.584 0.116 0.000 1.191 53 A CA 3.025 55.101 52.037 0.064 0.000 0.623 53 A CB -0.897 18.141 19.000 0.064 0.000 0.826 53 A HN 1.678 nan 8.150 nan 0.000 0.444 54 S N -0.495 115.297 115.700 0.153 0.000 2.365 54 S HA -0.124 4.346 4.470 0.000 0.000 0.225 54 S C 2.074 176.820 174.600 0.243 0.000 1.039 54 S CA 1.388 59.706 58.200 0.197 0.000 1.033 54 S CB -0.792 62.512 63.200 0.172 0.000 0.887 54 S HN 0.806 nan 8.310 nan 0.000 0.447 55 G N 1.134 110.057 108.800 0.206 0.000 2.422 55 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 55 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 55 G C 1.356 176.535 174.900 0.465 0.000 1.146 55 G CA 0.672 45.982 45.100 0.349 0.000 0.769 55 G HN 0.488 nan 8.290 nan 0.000 0.547 56 I N 1.287 122.001 120.570 0.240 0.000 2.252 56 I HA -0.113 4.057 4.170 0.000 0.000 0.245 56 I C 3.268 179.491 176.117 0.177 0.000 1.102 56 I CA 0.923 62.328 61.300 0.174 0.000 1.385 56 I CB -0.156 37.867 38.000 0.039 0.000 1.064 56 I HN 0.228 nan 8.210 nan 0.000 0.414 57 A N 0.749 123.652 122.820 0.139 0.000 1.902 57 A HA -0.198 4.122 4.320 0.000 0.000 0.217 57 A C 2.548 180.228 177.584 0.161 0.000 1.181 57 A CA 1.913 53.959 52.037 0.015 0.000 0.623 57 A CB -0.918 18.159 19.000 0.129 0.000 0.818 57 A HN 0.428 nan 8.150 nan 0.000 0.443 58 A N -1.061 122.000 122.820 0.401 0.000 1.883 58 A HA -0.072 4.248 4.320 0.000 0.000 0.217 58 A C 1.966 179.719 177.584 0.282 0.000 1.186 58 A CA 1.677 53.993 52.037 0.466 0.000 0.624 58 A CB -0.810 18.585 19.000 0.659 0.000 0.822 58 A HN 0.472 nan 8.150 nan 0.000 0.444 59 F N 0.116 120.188 119.950 0.202 0.000 2.134 59 F HA -0.101 4.426 4.527 0.000 0.000 0.299 59 F C 2.789 178.612 175.800 0.038 0.000 1.097 59 F CA 1.063 59.124 58.000 0.102 0.000 1.264 59 F CB -0.519 38.531 39.000 0.083 0.000 1.001 59 F HN 0.269 nan 8.300 nan 0.000 0.479 60 A N -0.121 122.784 122.820 0.140 0.000 1.858 60 A HA -0.177 4.143 4.320 0.000 0.000 0.216 60 A C 2.017 179.591 177.584 -0.017 0.000 1.190 60 A CA 1.653 53.664 52.037 -0.043 0.000 0.617 60 A CB -1.259 17.599 19.000 -0.237 0.000 0.827 60 A HN 0.286 nan 8.150 nan 0.000 0.443 61 F N 0.362 120.414 119.950 0.169 0.000 2.186 61 F HA 0.035 4.562 4.527 0.000 0.000 0.299 61 F C 2.668 178.540 175.800 0.121 0.000 1.090 61 F CA 0.672 58.812 58.000 0.232 0.000 1.307 61 F CB -1.166 37.991 39.000 0.262 0.000 1.019 61 F HN 0.261 nan 8.300 nan 0.000 0.489 62 G N -0.847 108.091 108.800 0.231 0.000 2.421 62 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 62 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 62 G C 1.881 176.778 174.900 -0.006 0.000 1.171 62 G CA 1.120 46.253 45.100 0.056 0.000 0.775 62 G HN 0.350 nan 8.290 nan 0.000 0.543 63 S N 0.374 116.078 115.700 0.008 0.000 2.382 63 S HA -0.118 4.352 4.470 0.000 0.000 0.228 63 S C 2.547 177.104 174.600 -0.073 0.000 1.027 63 S CA 1.704 59.897 58.200 -0.011 0.000 0.991 63 S CB -0.469 62.750 63.200 0.032 0.000 0.823 63 S HN 0.470 nan 8.310 nan 0.000 0.469 64 T N 2.695 117.172 114.554 -0.128 0.000 2.622 64 T HA -0.107 4.243 4.350 0.000 0.000 0.266 64 T C 2.217 176.749 174.700 -0.279 0.000 1.047 64 T CA 1.353 63.268 62.100 -0.307 0.000 1.159 64 T CB -0.761 67.722 68.868 -0.640 0.000 0.863 64 T HN 0.469 nan 8.240 nan 0.000 0.422 65 A N 1.318 124.032 122.820 -0.177 0.000 1.896 65 A HA -0.174 4.146 4.320 0.000 0.000 0.220 65 A C 2.328 179.782 177.584 -0.218 0.000 1.206 65 A CA 1.918 53.857 52.037 -0.164 0.000 0.647 65 A CB -1.078 17.861 19.000 -0.102 0.000 0.828 65 A HN 0.556 nan 8.150 nan 0.000 0.455 66 I N -0.589 119.893 120.570 -0.146 0.000 2.226 66 I HA -0.267 3.903 4.170 0.000 0.000 0.245 66 I C 2.420 178.509 176.117 -0.046 0.000 1.100 66 I CA 1.210 62.450 61.300 -0.099 0.000 1.374 66 I CB -0.333 37.638 38.000 -0.048 0.000 1.057 66 I HN 0.315 nan 8.210 nan 0.000 0.413 67 L N 0.265 121.461 121.223 -0.044 0.000 2.046 67 L HA -0.212 4.128 4.340 0.000 0.000 0.208 67 L C 2.517 179.393 176.870 0.009 0.000 1.077 67 L CA 1.428 56.288 54.840 0.034 0.000 0.747 67 L CB -0.456 41.571 42.059 -0.052 0.000 0.896 67 L HN 0.211 nan 8.230 nan 0.000 0.432 68 I N -0.156 120.328 120.570 -0.144 0.000 2.208 68 I HA -0.329 3.841 4.170 0.000 0.000 0.245 68 I C 2.363 178.396 176.117 -0.139 0.000 1.097 68 I CA 1.590 62.767 61.300 -0.205 0.000 1.363 68 I CB -0.228 37.683 38.000 -0.150 0.000 1.051 68 I HN 0.182 nan 8.210 nan 0.000 0.413 69 I N 0.235 120.724 120.570 -0.135 0.000 2.193 69 I HA -0.264 3.906 4.170 0.000 0.000 0.240 69 I C 2.443 178.572 176.117 0.021 0.000 1.084 69 I CA 1.311 62.547 61.300 -0.106 0.000 1.365 69 I CB -0.340 37.533 38.000 -0.211 0.000 1.064 69 I HN 0.132 nan 8.210 nan 0.000 0.410 70 L N -0.306 120.968 121.223 0.084 0.000 2.043 70 L HA -0.250 4.090 4.340 0.000 0.000 0.212 70 L C 2.577 179.484 176.870 0.061 0.000 1.075 70 L CA 1.593 56.531 54.840 0.164 0.000 0.752 70 L CB -0.634 41.522 42.059 0.162 0.000 0.891 70 L HN 0.134 nan 8.230 nan 0.000 0.432 71 F N 0.296 120.209 119.950 -0.062 0.000 2.134 71 F HA -0.212 4.315 4.527 0.000 0.000 0.299 71 F C 2.553 178.296 175.800 -0.095 0.000 1.097 71 F CA 1.452 59.406 58.000 -0.077 0.000 1.264 71 F CB -0.525 38.384 39.000 -0.153 0.000 1.001 71 F HN 0.154 nan 8.300 nan 0.000 0.479 72 N N -0.214 118.492 118.700 0.010 0.000 2.188 72 N HA -0.147 4.593 4.740 0.000 0.000 0.184 72 N C 1.914 177.433 175.510 0.015 0.000 1.018 72 N CA 1.301 54.341 53.050 -0.016 0.000 0.858 72 N CB -0.268 38.213 38.487 -0.009 0.000 0.989 72 N HN 0.320 nan 8.380 nan 0.000 0.426 73 M N 0.723 120.358 119.600 0.059 0.000 2.117 73 M HA -0.114 4.366 4.480 0.000 0.000 0.262 73 M C 2.334 178.714 176.300 0.134 0.000 1.065 73 M CA 1.421 56.794 55.300 0.123 0.000 1.114 73 M CB -0.195 32.528 32.600 0.204 0.000 1.361 73 M HN 0.123 nan 8.290 nan 0.000 0.408 74 A N 0.156 122.982 122.820 0.011 0.000 1.930 74 A HA 0.024 4.345 4.320 0.000 0.000 0.217 74 A C 2.359 179.426 177.584 -0.861 0.000 1.175 74 A CA 1.599 53.459 52.037 -0.295 0.000 0.627 74 A CB -0.875 17.797 19.000 -0.545 0.000 0.815 74 A HN 0.485 nan 8.150 nan 0.000 0.443 75 A N -0.246 122.038 122.820 -0.893 0.000 1.917 75 A HA -0.240 4.080 4.320 0.000 0.000 0.219 75 A C 1.957 179.352 177.584 -0.316 0.000 1.182 75 A CA 1.825 53.365 52.037 -0.829 0.000 0.633 75 A CB -0.575 18.312 19.000 -0.188 0.000 0.819 75 A HN 0.628 nan 8.150 nan 0.000 0.448 76 E N -0.445 119.685 120.200 -0.117 0.000 2.204 76 E HA -0.126 4.224 4.350 0.000 0.000 0.195 76 E C 1.360 177.982 176.600 0.037 0.000 0.990 76 E CA 1.477 57.893 56.400 0.027 0.000 0.821 76 E CB -0.085 29.675 29.700 0.100 0.000 0.750 76 E HN 0.615 nan 8.360 nan 0.000 0.477 77 V N -2.814 117.100 119.914 0.001 0.000 3.342 77 V HA 0.127 4.247 4.120 0.000 0.000 0.322 77 V C 0.541 176.680 176.094 0.076 0.000 1.370 77 V CA 0.138 62.478 62.300 0.067 0.000 1.170 77 V CB -0.258 31.652 31.823 0.144 0.000 1.101 77 V HN 0.370 nan 8.190 nan 0.000 0.442 78 H N 0.625 119.601 119.070 -0.157 0.000 2.820 78 H HA -0.286 4.271 4.556 0.000 0.000 0.295 78 H C 0.385 175.776 175.328 0.105 0.000 1.187 78 H CA 1.044 57.069 56.048 -0.039 0.000 1.144 78 H CB -1.145 28.667 29.762 0.083 0.000 1.354 78 H HN 0.748 nan 8.280 nan 0.000 0.395 79 F N -1.865 118.055 119.950 -0.049 0.000 2.884 79 F HA -0.233 4.294 4.527 0.000 0.000 0.294 79 F C 0.806 176.557 175.800 -0.082 0.000 0.723 79 F CA 1.249 59.165 58.000 -0.140 0.000 1.294 79 F CB -1.425 37.437 39.000 -0.231 0.000 1.551 79 F HN 0.339 nan 8.300 nan 0.000 0.363 80 D N 2.904 123.372 120.400 0.112 0.000 2.338 80 D HA 0.134 4.774 4.640 0.000 0.000 0.255 80 D C -1.053 175.323 176.300 0.127 0.000 1.237 80 D CA -1.575 52.496 54.000 0.118 0.000 0.883 80 D CB 1.271 42.154 40.800 0.138 0.000 1.087 80 D HN 0.009 nan 8.370 nan 0.000 0.485 81 P HA -0.145 nan 4.420 nan 0.000 0.218 81 P C 1.678 179.104 177.300 0.209 0.000 1.149 81 P CA 0.253 63.420 63.100 0.111 0.000 0.817 81 P CB 0.500 32.215 31.700 0.025 0.000 0.785 82 L N 0.042 121.352 121.223 0.145 0.000 2.027 82 L HA -0.127 4.213 4.340 0.000 0.000 0.206 82 L C 2.441 179.437 176.870 0.210 0.000 1.074 82 L CA 2.017 56.945 54.840 0.147 0.000 0.745 82 L CB -1.415 40.692 42.059 0.080 0.000 0.898 82 L HN -0.184 nan 8.230 nan 0.000 0.433 83 Q N -1.076 118.835 119.800 0.184 0.000 2.124 83 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 83 Q C 2.201 178.339 176.000 0.228 0.000 0.977 83 Q CA 1.760 57.663 55.803 0.167 0.000 0.850 83 Q CB -0.752 28.064 28.738 0.130 0.000 0.901 83 Q HN 0.554 nan 8.270 nan 0.000 0.429 84 F N 0.546 120.574 119.950 0.130 0.000 2.065 84 F HA -0.280 4.247 4.527 0.000 0.000 0.298 84 F C 2.091 178.038 175.800 0.245 0.000 1.112 84 F CA 1.496 59.597 58.000 0.168 0.000 1.212 84 F CB -0.502 38.569 39.000 0.118 0.000 0.975 84 F HN 0.072 nan 8.300 nan 0.000 0.476 85 F N 1.089 121.153 119.950 0.190 0.000 2.126 85 F HA -0.205 4.322 4.527 0.000 0.000 0.299 85 F C 2.781 178.598 175.800 0.029 0.000 1.096 85 F CA 2.190 60.216 58.000 0.044 0.000 1.255 85 F CB -0.542 38.500 39.000 0.070 0.000 0.997 85 F HN -0.086 nan 8.300 nan 0.000 0.479 86 R N 0.230 120.857 120.500 0.212 0.000 2.066 86 R HA -0.140 4.200 4.340 0.000 0.000 0.232 86 R C 1.809 178.155 176.300 0.077 0.000 1.131 86 R CA 1.860 58.029 56.100 0.114 0.000 0.955 86 R CB -0.427 29.935 30.300 0.104 0.000 0.851 86 R HN 0.385 nan 8.270 nan 0.000 0.432 87 Q N -0.355 119.502 119.800 0.095 0.000 2.365 87 Q HA -0.024 4.316 4.340 0.000 0.000 0.203 87 Q C 1.276 177.469 176.000 0.322 0.000 0.929 87 Q CA -0.129 55.766 55.803 0.154 0.000 0.948 87 Q CB 0.118 28.900 28.738 0.074 0.000 1.043 87 Q HN 0.263 nan 8.270 nan 0.000 0.505 88 F N 0.716 120.661 119.950 -0.007 0.000 2.063 88 F HA -0.300 4.227 4.527 0.000 0.000 0.298 88 F C 1.424 177.265 175.800 0.069 0.000 1.109 88 F CA 1.546 59.454 58.000 -0.153 0.000 1.212 88 F CB -0.110 38.688 39.000 -0.337 0.000 0.973 88 F HN 0.062 nan 8.300 nan 0.000 0.480 89 F N -0.392 119.415 119.950 -0.238 0.000 2.202 89 F HA -0.244 4.283 4.527 0.000 0.000 0.301 89 F C 2.225 177.667 175.800 -0.596 0.000 1.082 89 F CA 0.916 58.475 58.000 -0.736 0.000 1.313 89 F CB -1.273 37.014 39.000 -1.190 0.000 1.024 89 F HN 0.185 nan 8.300 nan 0.000 0.495 90 W N 0.151 121.514 121.300 0.104 0.000 2.905 90 W HA 0.149 4.809 4.660 0.000 0.000 0.251 90 W C 0.294 176.866 176.519 0.089 0.000 1.305 90 W CA 0.142 57.639 57.345 0.254 0.000 1.465 90 W CB -0.395 29.227 29.460 0.271 0.000 1.122 90 W HN -0.148 nan 8.180 nan 0.000 0.659 91 L N 0.241 121.521 121.223 0.095 0.000 2.375 91 L HA 0.706 5.046 4.340 0.000 0.000 0.271 91 L C 0.667 177.475 176.870 -0.105 0.000 1.107 91 L CA -0.171 54.681 54.840 0.020 0.000 0.806 91 L CB 0.632 42.654 42.059 -0.062 0.000 1.146 91 L HN -0.260 nan 8.230 nan 0.000 0.447 92 G N 1.676 110.433 108.800 -0.071 0.000 2.684 92 G HA2 0.552 4.512 3.960 0.000 0.000 0.290 92 G HA3 0.552 4.512 3.960 0.000 0.000 0.290 92 G C -2.234 172.511 174.900 -0.258 0.000 1.425 92 G CA -0.586 44.341 45.100 -0.288 0.000 0.822 92 G HN 0.317 nan 8.290 nan 0.000 0.482 93 L N 0.789 121.910 121.223 -0.170 0.000 2.280 93 L HA 0.722 5.063 4.340 0.000 0.000 0.287 93 L C -1.413 175.529 176.870 0.119 0.000 1.023 93 L CA -1.341 53.555 54.840 0.093 0.000 0.819 93 L CB 0.338 42.554 42.059 0.262 0.000 1.212 93 L HN 0.470 nan 8.230 nan 0.000 0.420 94 Y N 6.289 126.762 120.300 0.288 0.000 2.387 94 Y HA 0.613 5.163 4.550 0.000 0.000 0.330 94 Y C -1.936 173.899 175.900 -0.110 0.000 1.133 94 Y CA -2.107 56.049 58.100 0.094 0.000 1.152 94 Y CB 0.813 39.312 38.460 0.064 0.000 1.215 94 Y HN 0.545 nan 8.280 nan 0.000 0.466 95 P HA 0.082 nan 4.420 nan 0.000 0.275 95 P C -2.670 174.536 177.300 -0.156 0.000 1.266 95 P CA -1.610 61.040 63.100 -0.749 0.000 0.793 95 P CB -0.070 30.854 31.700 -1.294 0.000 1.074 96 P HA -0.005 nan 4.420 nan 0.000 0.262 96 P C 0.632 177.964 177.300 0.054 0.000 1.182 96 P CA 0.529 63.703 63.100 0.123 0.000 0.761 96 P CB 0.431 32.322 31.700 0.320 0.000 0.795 97 K N 1.810 122.236 120.400 0.044 0.000 2.167 97 K HA 0.071 4.392 4.320 0.000 0.000 0.203 97 K C 1.160 177.717 176.600 -0.072 0.000 1.052 97 K CA 0.665 56.941 56.287 -0.018 0.000 0.956 97 K CB 0.056 32.542 32.500 -0.024 0.000 0.735 97 K HN 0.526 nan 8.250 nan 0.000 0.451 98 A N 1.409 124.143 122.820 -0.143 0.000 2.286 98 A HA 0.174 4.494 4.320 0.000 0.000 0.286 98 A C -0.374 176.922 177.584 -0.480 0.000 1.097 98 A CA -0.350 51.470 52.037 -0.361 0.000 0.821 98 A CB 0.696 19.374 19.000 -0.537 0.000 1.076 98 A HN 0.055 nan 8.150 nan 0.000 0.490 99 Q N 0.551 120.107 119.800 -0.408 0.000 2.402 99 Q HA 0.357 4.697 4.340 0.000 0.000 0.238 99 Q C -1.336 174.469 176.000 -0.325 0.000 1.126 99 Q CA 0.632 56.275 55.803 -0.266 0.000 0.904 99 Q CB -0.264 28.385 28.738 -0.148 0.000 1.357 99 Q HN 0.630 nan 8.270 nan 0.000 0.491 100 Y N 2.083 122.409 120.300 0.043 0.000 2.507 100 Y HA 0.347 4.897 4.550 0.000 0.000 0.254 100 Y C 1.568 177.503 175.900 0.058 0.000 1.171 100 Y CA 0.173 58.305 58.100 0.054 0.000 1.238 100 Y CB 0.299 38.804 38.460 0.076 0.000 1.148 100 Y HN 0.822 nan 8.280 nan 0.000 0.525 101 G N 0.938 109.820 108.800 0.136 0.000 2.591 101 G HA2 -0.347 3.613 3.960 0.000 0.000 0.298 101 G HA3 -0.347 3.613 3.960 0.000 0.000 0.298 101 G C 0.862 175.809 174.900 0.079 0.000 1.195 101 G CA 0.642 45.780 45.100 0.063 0.000 0.989 101 G HN 0.092 nan 8.290 nan 0.000 0.551 102 M N 2.718 122.341 119.600 0.038 0.000 2.428 102 M HA 0.259 4.739 4.480 0.000 0.000 0.239 102 M C 1.671 178.151 176.300 0.300 0.000 1.121 102 M CA 0.461 55.779 55.300 0.031 0.000 1.019 102 M CB -0.519 32.027 32.600 -0.089 0.000 1.485 102 M HN 0.767 nan 8.290 nan 0.000 0.484 103 G N 1.688 110.639 108.800 0.252 0.000 2.398 103 G HA2 0.298 4.258 3.960 0.000 0.000 0.246 103 G HA3 0.298 4.258 3.960 0.000 0.000 0.246 103 G C 0.300 175.310 174.900 0.182 0.000 1.289 103 G CA -0.543 44.671 45.100 0.190 0.000 0.869 103 G HN 0.178 nan 8.290 nan 0.000 0.543 104 I N 4.201 124.814 120.570 0.071 0.000 2.769 104 I HA 0.034 4.205 4.170 0.000 0.000 0.285 104 I C -1.350 174.653 176.117 -0.190 0.000 1.173 104 I CA -1.980 59.284 61.300 -0.060 0.000 1.389 104 I CB -0.153 37.796 38.000 -0.085 0.000 1.404 104 I HN 0.302 nan 8.210 nan 0.000 0.544 105 P HA 0.300 nan 4.420 nan 0.000 0.274 105 P C -2.567 174.483 177.300 -0.416 0.000 1.237 105 P CA -1.404 61.394 63.100 -0.503 0.000 0.793 105 P CB -0.241 31.291 31.700 -0.281 0.000 0.977 106 P HA 0.085 nan 4.420 nan 0.000 0.270 106 P C 1.313 178.449 177.300 -0.272 0.000 1.223 106 P CA -0.082 62.827 63.100 -0.318 0.000 0.785 106 P CB 0.760 32.268 31.700 -0.319 0.000 0.923 107 L N 1.040 122.143 121.223 -0.201 0.000 2.081 107 L HA -0.223 4.118 4.340 0.000 0.000 0.212 107 L C 2.627 179.528 176.870 0.051 0.000 1.080 107 L CA 1.664 56.355 54.840 -0.248 0.000 0.754 107 L CB -1.006 40.816 42.059 -0.395 0.000 0.893 107 L HN 0.633 nan 8.230 nan 0.000 0.433 108 H N -1.911 117.225 119.070 0.110 0.000 2.502 108 H HA -0.042 4.514 4.556 0.000 0.000 0.283 108 H C 0.171 175.619 175.328 0.200 0.000 1.015 108 H CA 0.839 57.010 56.048 0.205 0.000 1.298 108 H CB 0.002 29.866 29.762 0.171 0.000 1.411 108 H HN 0.231 nan 8.280 nan 0.000 0.556 109 D N -0.596 119.606 120.400 -0.330 0.000 2.749 109 D HA 0.288 4.928 4.640 0.000 0.000 0.338 109 D C 0.913 177.223 176.300 0.016 0.000 1.236 109 D CA 0.285 54.229 54.000 -0.093 0.000 0.845 109 D CB -0.126 40.618 40.800 -0.093 0.000 1.080 109 D HN 0.576 nan 8.370 nan 0.000 0.497 110 G N -0.138 108.719 108.800 0.094 0.000 2.380 110 G HA2 -0.203 3.757 3.960 0.000 0.000 0.197 110 G HA3 -0.203 3.757 3.960 0.000 0.000 0.197 110 G C 1.296 176.296 174.900 0.167 0.000 1.001 110 G CA 0.156 45.344 45.100 0.147 0.000 0.668 110 G HN 0.513 nan 8.290 nan 0.000 0.483 111 G N 0.194 108.999 108.800 0.009 0.000 2.446 111 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 111 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 111 G C 1.475 176.350 174.900 -0.042 0.000 1.168 111 G CA 1.518 46.545 45.100 -0.122 0.000 0.771 111 G HN 0.530 nan 8.290 nan 0.000 0.551 112 W N -0.623 120.743 121.300 0.109 0.000 2.363 112 W HA 0.047 4.707 4.660 0.000 0.000 0.296 112 W C 2.309 178.909 176.519 0.135 0.000 1.212 112 W CA 0.205 57.614 57.345 0.108 0.000 1.260 112 W CB -0.270 29.266 29.460 0.127 0.000 1.131 112 W HN 0.326 nan 8.180 nan 0.000 0.530 113 W N 0.510 121.976 121.300 0.276 0.000 2.318 113 W HA -0.284 4.376 4.660 0.000 0.000 0.313 113 W C 2.197 178.825 176.519 0.182 0.000 1.221 113 W CA 1.874 59.377 57.345 0.263 0.000 1.266 113 W CB -0.801 28.789 29.460 0.217 0.000 1.150 113 W HN -0.138 nan 8.180 nan 0.000 0.496 114 L N 0.642 121.943 121.223 0.130 0.000 2.056 114 L HA -0.144 4.196 4.340 0.000 0.000 0.207 114 L C 2.630 179.358 176.870 -0.236 0.000 1.078 114 L CA 2.394 57.092 54.840 -0.238 0.000 0.749 114 L CB -1.053 40.860 42.059 -0.245 0.000 0.901 114 L HN 0.179 nan 8.230 nan 0.000 0.433 115 M N -1.219 118.344 119.600 -0.061 0.000 2.073 115 M HA -0.265 4.215 4.480 0.000 0.000 0.258 115 M C 2.204 178.572 176.300 0.112 0.000 1.070 115 M CA 2.226 57.569 55.300 0.070 0.000 1.103 115 M CB -0.229 32.508 32.600 0.229 0.000 1.321 115 M HN 0.387 nan 8.290 nan 0.000 0.405 116 A N -0.075 122.747 122.820 0.003 0.000 1.883 116 A HA -0.122 4.199 4.320 0.000 0.000 0.217 116 A C 2.269 179.720 177.584 -0.223 0.000 1.186 116 A CA 2.011 53.924 52.037 -0.206 0.000 0.624 116 A CB -1.795 16.847 19.000 -0.598 0.000 0.822 116 A HN 0.647 nan 8.150 nan 0.000 0.444 117 G N -0.227 108.416 108.800 -0.260 0.000 2.440 117 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 117 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 117 G C 1.503 176.282 174.900 -0.203 0.000 1.154 117 G CA 1.305 46.262 45.100 -0.238 0.000 0.767 117 G HN 0.569 nan 8.290 nan 0.000 0.552 118 L N -0.538 120.545 121.223 -0.233 0.000 1.994 118 L HA 0.110 4.450 4.340 0.000 0.000 0.208 118 L C 2.524 179.199 176.870 -0.326 0.000 1.071 118 L CA 1.744 56.406 54.840 -0.296 0.000 0.745 118 L CB -0.643 41.195 42.059 -0.368 0.000 0.892 118 L HN 0.178 nan 8.230 nan 0.000 0.431 119 F N -0.983 118.878 119.950 -0.148 0.000 2.186 119 F HA -0.165 4.362 4.527 0.000 0.000 0.299 119 F C 2.558 178.305 175.800 -0.088 0.000 1.090 119 F CA 1.705 59.645 58.000 -0.100 0.000 1.307 119 F CB -0.488 38.505 39.000 -0.010 0.000 1.019 119 F HN 0.122 nan 8.300 nan 0.000 0.489 120 M N -0.249 119.385 119.600 0.056 0.000 2.080 120 M HA -0.244 4.236 4.480 0.000 0.000 0.260 120 M C 2.046 178.338 176.300 -0.013 0.000 1.068 120 M CA 2.080 57.392 55.300 0.019 0.000 1.109 120 M CB -0.518 32.092 32.600 0.017 0.000 1.342 120 M HN 0.101 nan 8.290 nan 0.000 0.405 121 T N 1.631 116.136 114.554 -0.083 0.000 2.684 121 T HA -0.157 4.193 4.350 0.000 0.000 0.267 121 T C 1.753 176.372 174.700 -0.134 0.000 1.036 121 T CA 1.597 63.630 62.100 -0.112 0.000 1.148 121 T CB -0.432 68.345 68.868 -0.152 0.000 0.863 121 T HN 0.406 nan 8.240 nan 0.000 0.436 122 L N 0.783 121.847 121.223 -0.265 0.000 2.083 122 L HA -0.085 4.255 4.340 0.000 0.000 0.209 122 L C 2.869 179.659 176.870 -0.132 0.000 1.083 122 L CA 0.962 55.534 54.840 -0.447 0.000 0.752 122 L CB -0.592 40.758 42.059 -1.181 0.000 0.899 122 L HN 0.270 nan 8.230 nan 0.000 0.433 123 S N 0.092 115.835 115.700 0.073 0.000 2.356 123 S HA -0.164 4.306 4.470 0.000 0.000 0.223 123 S C 1.984 176.759 174.600 0.290 0.000 1.032 123 S CA 1.120 59.492 58.200 0.287 0.000 1.005 123 S CB -0.115 63.211 63.200 0.209 0.000 0.867 123 S HN 0.171 nan 8.310 nan 0.000 0.449 124 L N 1.730 123.069 121.223 0.193 0.000 2.012 124 L HA 0.029 4.369 4.340 0.000 0.000 0.210 124 L C 2.716 179.762 176.870 0.293 0.000 1.073 124 L CA 2.079 57.063 54.840 0.241 0.000 0.748 124 L CB -1.718 40.394 42.059 0.088 0.000 0.891 124 L HN 0.476 nan 8.230 nan 0.000 0.431 125 G N -2.021 106.882 108.800 0.172 0.000 2.418 125 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 125 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 125 G C 1.702 176.821 174.900 0.365 0.000 1.158 125 G CA 1.009 46.224 45.100 0.191 0.000 0.771 125 G HN 0.453 nan 8.290 nan 0.000 0.545 126 S N -0.646 115.277 115.700 0.371 0.000 2.368 126 S HA -0.090 4.381 4.470 0.000 0.000 0.224 126 S C 1.815 176.696 174.600 0.468 0.000 1.029 126 S CA 0.746 59.198 58.200 0.420 0.000 0.988 126 S CB -0.386 63.110 63.200 0.494 0.000 0.838 126 S HN 0.614 nan 8.310 nan 0.000 0.462 127 W N 0.725 122.242 121.300 0.362 0.000 2.363 127 W HA -0.162 4.498 4.660 0.000 0.000 0.296 127 W C 1.913 178.728 176.519 0.493 0.000 1.212 127 W CA 0.935 58.508 57.345 0.381 0.000 1.260 127 W CB -0.442 29.240 29.460 0.369 0.000 1.131 127 W HN 0.452 nan 8.180 nan 0.000 0.530 128 W N 1.411 123.049 121.300 0.564 0.000 2.338 128 W HA -0.258 4.402 4.660 0.000 0.000 0.304 128 W C 2.307 178.988 176.519 0.270 0.000 1.212 128 W CA 2.850 60.471 57.345 0.460 0.000 1.264 128 W CB -0.841 28.725 29.460 0.177 0.000 1.142 128 W HN -0.246 nan 8.180 nan 0.000 0.512 129 I N 0.325 121.105 120.570 0.350 0.000 2.208 129 I HA -0.345 3.825 4.170 0.000 0.000 0.245 129 I C 2.700 178.808 176.117 -0.014 0.000 1.097 129 I CA 1.869 63.264 61.300 0.160 0.000 1.363 129 I CB -0.874 37.297 38.000 0.285 0.000 1.051 129 I HN 0.047 nan 8.210 nan 0.000 0.413 130 R N 1.129 121.579 120.500 -0.083 0.000 2.073 130 R HA -0.151 4.190 4.340 0.000 0.000 0.234 130 R C 2.343 178.445 176.300 -0.331 0.000 1.134 130 R CA 1.661 57.626 56.100 -0.225 0.000 0.952 130 R CB -0.291 29.708 30.300 -0.503 0.000 0.850 130 R HN 0.137 nan 8.270 nan 0.000 0.433 131 V N 0.494 120.163 119.914 -0.410 0.000 2.287 131 V HA -0.275 3.846 4.120 0.000 0.000 0.248 131 V C 2.059 177.925 176.094 -0.380 0.000 1.053 131 V CA 2.093 64.174 62.300 -0.365 0.000 1.027 131 V CB -0.679 31.005 31.823 -0.231 0.000 0.646 131 V HN 0.452 nan 8.190 nan 0.000 0.447 132 Y N 1.485 121.391 120.300 -0.657 0.000 2.184 132 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 132 Y C 2.815 178.493 175.900 -0.370 0.000 1.129 132 Y CA 1.973 59.655 58.100 -0.697 0.000 1.144 132 Y CB -0.307 37.424 38.460 -1.215 0.000 0.995 132 Y HN 0.342 nan 8.280 nan 0.000 0.513 133 S N 0.136 115.751 115.700 -0.142 0.000 2.436 133 S HA -0.084 4.386 4.470 0.000 0.000 0.228 133 S C 2.018 176.529 174.600 -0.148 0.000 1.014 133 S CA 0.353 58.562 58.200 0.015 0.000 0.950 133 S CB -0.350 63.041 63.200 0.318 0.000 0.784 133 S HN 0.369 nan 8.310 nan 0.000 0.504 134 R N 1.600 121.926 120.500 -0.290 0.000 2.096 134 R HA 0.113 4.453 4.340 0.000 0.000 0.235 134 R C 2.633 178.672 176.300 -0.435 0.000 1.127 134 R CA 1.392 57.232 56.100 -0.433 0.000 0.968 134 R CB -1.434 28.610 30.300 -0.427 0.000 0.861 134 R HN 0.620 nan 8.270 nan 0.000 0.440 135 A N 1.323 123.896 122.820 -0.412 0.000 1.873 135 A HA -0.140 4.180 4.320 0.000 0.000 0.215 135 A C 2.237 179.581 177.584 -0.401 0.000 1.186 135 A CA 1.019 52.822 52.037 -0.390 0.000 0.616 135 A CB -0.335 18.428 19.000 -0.396 0.000 0.823 135 A HN 0.163 nan 8.150 nan 0.000 0.442 136 R N -0.466 119.764 120.500 -0.449 0.000 2.080 136 R HA -0.167 4.173 4.340 0.000 0.000 0.236 136 R C 2.495 178.545 176.300 -0.417 0.000 1.137 136 R CA 1.444 57.352 56.100 -0.320 0.000 0.943 136 R CB -0.916 29.305 30.300 -0.131 0.000 0.846 136 R HN 0.523 nan 8.270 nan 0.000 0.431 137 A N 1.228 123.589 122.820 -0.765 0.000 1.948 137 A HA -0.147 4.174 4.320 0.000 0.000 0.220 137 A C 2.093 179.287 177.584 -0.650 0.000 1.177 137 A CA 1.399 52.718 52.037 -1.196 0.000 0.636 137 A CB -0.478 17.561 19.000 -1.601 0.000 0.815 137 A HN 0.239 nan 8.150 nan 0.000 0.449 138 L N -1.153 119.782 121.223 -0.479 0.000 2.611 138 L HA 0.269 4.609 4.340 0.000 0.000 0.229 138 L C 1.374 178.096 176.870 -0.247 0.000 1.137 138 L CA 0.373 55.014 54.840 -0.332 0.000 0.901 138 L CB -0.126 41.755 42.059 -0.297 0.000 1.098 138 L HN 0.562 nan 8.230 nan 0.000 0.456 139 G N 0.960 109.615 108.800 -0.242 0.000 2.225 139 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 139 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 139 G C -0.162 174.646 174.900 -0.154 0.000 1.060 139 G CA -0.043 44.956 45.100 -0.169 0.000 0.833 139 G HN 0.246 nan 8.290 nan 0.000 0.498 140 L N -0.241 120.870 121.223 -0.187 0.000 2.330 140 L HA 0.766 5.106 4.340 0.000 0.000 0.271 140 L C 1.378 178.155 176.870 -0.155 0.000 1.013 140 L CA -0.789 53.952 54.840 -0.165 0.000 0.816 140 L CB 1.578 43.523 42.059 -0.190 0.000 1.287 140 L HN 0.235 nan 8.230 nan 0.000 0.435 141 G N -0.304 108.450 108.800 -0.076 0.000 2.716 141 G HA2 0.228 4.188 3.960 0.000 0.000 0.251 141 G HA3 0.228 4.188 3.960 0.000 0.000 0.251 141 G C 0.713 175.542 174.900 -0.119 0.000 1.224 141 G CA 0.161 45.242 45.100 -0.031 0.000 0.891 141 G HN 0.733 nan 8.290 nan 0.000 0.561 142 T N -2.866 111.524 114.554 -0.275 0.000 3.163 142 T HA 0.142 4.492 4.350 0.000 0.000 0.252 142 T C 1.420 175.830 174.700 -0.482 0.000 1.056 142 T CA 0.244 62.065 62.100 -0.466 0.000 0.947 142 T CB -0.216 68.321 68.868 -0.553 0.000 1.016 142 T HN 0.533 nan 8.240 nan 0.000 0.554 143 H N 1.796 120.701 119.070 -0.274 0.000 2.319 143 H HA 0.023 4.579 4.556 0.000 0.000 0.297 143 H C 1.977 177.368 175.328 0.106 0.000 1.097 143 H CA 1.941 57.870 56.048 -0.197 0.000 1.285 143 H CB -0.463 28.916 29.762 -0.637 0.000 1.368 143 H HN 0.359 nan 8.280 nan 0.000 0.495 144 I N 0.177 120.816 120.570 0.114 0.000 2.252 144 I HA -0.249 3.922 4.170 0.000 0.000 0.245 144 I C 2.662 178.924 176.117 0.242 0.000 1.102 144 I CA 0.926 62.336 61.300 0.184 0.000 1.385 144 I CB -0.477 37.549 38.000 0.043 0.000 1.064 144 I HN 0.331 nan 8.210 nan 0.000 0.414 145 A N 0.597 123.433 122.820 0.026 0.000 1.940 145 A HA -0.229 4.091 4.320 0.000 0.000 0.219 145 A C 2.046 179.930 177.584 0.500 0.000 1.176 145 A CA 1.515 53.582 52.037 0.049 0.000 0.631 145 A CB -1.108 17.668 19.000 -0.374 0.000 0.814 145 A HN 0.600 nan 8.150 nan 0.000 0.446 146 W N -0.662 120.955 121.300 0.527 0.000 2.418 146 W HA -0.082 4.578 4.660 0.000 0.000 0.292 146 W C 2.292 179.053 176.519 0.403 0.000 1.213 146 W CA 0.645 58.269 57.345 0.465 0.000 1.283 146 W CB -0.279 29.433 29.460 0.420 0.000 1.119 146 W HN 0.494 nan 8.180 nan 0.000 0.542 147 N N 0.228 119.339 118.700 0.685 0.000 2.084 147 N HA -0.241 4.499 4.740 0.000 0.000 0.190 147 N C 1.772 177.588 175.510 0.509 0.000 1.030 147 N CA 1.431 54.771 53.050 0.484 0.000 0.849 147 N CB -0.416 38.378 38.487 0.513 0.000 1.012 147 N HN -0.071 nan 8.380 nan 0.000 0.423 148 F N 1.542 121.738 119.950 0.409 0.000 2.134 148 F HA 0.048 4.575 4.527 0.000 0.000 0.299 148 F C 2.175 178.260 175.800 0.474 0.000 1.097 148 F CA 1.108 59.361 58.000 0.423 0.000 1.264 148 F CB -0.951 38.309 39.000 0.432 0.000 1.001 148 F HN 0.093 nan 8.300 nan 0.000 0.479 149 A N 0.480 123.608 122.820 0.513 0.000 1.917 149 A HA -0.137 4.183 4.320 0.000 0.000 0.219 149 A C 2.503 180.179 177.584 0.153 0.000 1.182 149 A CA 2.268 54.425 52.037 0.199 0.000 0.633 149 A CB -1.597 17.593 19.000 0.316 0.000 0.819 149 A HN 0.481 nan 8.150 nan 0.000 0.448 150 A N -0.298 122.654 122.820 0.220 0.000 1.908 150 A HA 0.129 4.449 4.320 0.000 0.000 0.218 150 A C 2.520 180.248 177.584 0.240 0.000 1.181 150 A CA 2.261 54.410 52.037 0.187 0.000 0.627 150 A CB -1.037 18.029 19.000 0.110 0.000 0.818 150 A HN 1.116 nan 8.150 nan 0.000 0.445 151 A N -0.082 122.887 122.820 0.248 0.000 1.877 151 A HA -0.079 4.241 4.320 0.000 0.000 0.216 151 A C 2.129 179.839 177.584 0.211 0.000 1.186 151 A CA 1.502 53.701 52.037 0.270 0.000 0.620 151 A CB -0.620 18.598 19.000 0.365 0.000 0.822 151 A HN 0.494 nan 8.150 nan 0.000 0.443 152 I N -1.896 118.707 120.570 0.054 0.000 2.163 152 I HA -0.263 3.907 4.170 0.000 0.000 0.243 152 I C 2.344 178.486 176.117 0.042 0.000 1.085 152 I CA 1.672 62.946 61.300 -0.043 0.000 1.347 152 I CB -0.372 37.485 38.000 -0.239 0.000 1.044 152 I HN 0.416 nan 8.210 nan 0.000 0.408 153 F N 1.205 121.132 119.950 -0.039 0.000 2.120 153 F HA -0.324 4.203 4.527 0.000 0.000 0.300 153 F C 2.263 178.078 175.800 0.025 0.000 1.095 153 F CA 1.603 59.587 58.000 -0.026 0.000 1.249 153 F CB -0.587 38.401 39.000 -0.019 0.000 0.995 153 F HN 0.041 nan 8.300 nan 0.000 0.480 154 F N 0.090 120.027 119.950 -0.022 0.000 2.171 154 F HA -0.176 4.351 4.527 0.000 0.000 0.300 154 F C 2.096 177.802 175.800 -0.157 0.000 1.090 154 F CA 1.657 59.598 58.000 -0.099 0.000 1.293 154 F CB -0.927 38.076 39.000 0.006 0.000 1.013 154 F HN -0.161 nan 8.300 nan 0.000 0.486 155 V N 1.033 120.795 119.914 -0.254 0.000 2.295 155 V HA -0.321 3.799 4.120 0.000 0.000 0.246 155 V C 2.531 178.395 176.094 -0.383 0.000 1.049 155 V CA 2.095 64.188 62.300 -0.345 0.000 1.024 155 V CB -0.802 30.945 31.823 -0.127 0.000 0.648 155 V HN 0.392 nan 8.190 nan 0.000 0.447 156 L N -0.987 120.041 121.223 -0.326 0.000 2.131 156 L HA -0.218 4.122 4.340 0.000 0.000 0.210 156 L C 2.632 179.262 176.870 -0.401 0.000 1.092 156 L CA 1.289 55.937 54.840 -0.321 0.000 0.759 156 L CB -0.944 40.940 42.059 -0.292 0.000 0.903 156 L HN 0.389 nan 8.230 nan 0.000 0.435 157 C N 0.534 119.493 119.300 -0.568 0.000 2.432 157 C HA -0.154 4.306 4.460 0.000 0.000 0.277 157 C C 2.674 177.473 174.990 -0.319 0.000 1.249 157 C CA 1.050 59.790 59.018 -0.464 0.000 1.725 157 C CB -0.635 26.843 27.740 -0.437 0.000 2.028 157 C HN 0.618 nan 8.230 nan 0.000 0.477 158 I N -0.514 119.749 120.570 -0.511 0.000 2.876 158 I HA 0.176 4.346 4.170 0.000 0.000 0.264 158 I C 2.229 178.166 176.117 -0.299 0.000 1.204 158 I CA 1.650 62.678 61.300 -0.454 0.000 1.485 158 I CB -0.954 36.583 38.000 -0.772 0.000 1.103 158 I HN 0.236 nan 8.210 nan 0.000 0.446 159 G N 1.230 109.878 108.800 -0.253 0.000 2.408 159 G HA2 -0.140 3.820 3.960 0.000 0.000 0.213 159 G HA3 -0.140 3.820 3.960 0.000 0.000 0.213 159 G C 1.519 176.536 174.900 0.195 0.000 1.177 159 G CA 1.174 46.234 45.100 -0.066 0.000 0.802 159 G HN 0.678 nan 8.290 nan 0.000 0.533 160 C N -2.108 117.251 119.300 0.098 0.000 3.984 160 C HA 0.463 4.923 4.460 0.000 0.000 0.569 160 C C 2.456 177.423 174.990 -0.039 0.000 1.383 160 C CA 0.016 59.149 59.018 0.191 0.000 2.516 160 C CB -0.629 27.311 27.740 0.335 0.000 3.723 160 C HN 0.237 nan 8.230 nan 0.000 0.541 161 I N 2.292 122.808 120.570 -0.090 0.000 2.142 161 I HA -0.190 3.980 4.170 0.000 0.000 0.240 161 I C 2.851 178.899 176.117 -0.115 0.000 1.078 161 I CA 2.689 63.913 61.300 -0.128 0.000 1.343 161 I CB -0.832 37.061 38.000 -0.179 0.000 1.046 161 I HN 0.541 nan 8.210 nan 0.000 0.405 162 H N 1.967 120.968 119.070 -0.114 0.000 2.321 162 H HA -0.096 4.460 4.556 0.000 0.000 0.300 162 H C -0.723 174.572 175.328 -0.055 0.000 1.087 162 H CA 1.847 57.863 56.048 -0.053 0.000 1.319 162 H CB -1.250 28.547 29.762 0.059 0.000 1.379 162 H HN 0.075 nan 8.280 nan 0.000 0.501 163 P HA -0.149 nan 4.420 nan 0.000 0.216 163 P C 1.457 178.451 177.300 -0.509 0.000 1.153 163 P CA 2.422 65.327 63.100 -0.325 0.000 0.858 163 P CB -0.117 31.506 31.700 -0.129 0.000 0.789 164 T N -0.479 113.773 114.554 -0.504 0.000 2.746 164 T HA -0.093 4.257 4.350 0.000 0.000 0.267 164 T C 1.724 176.222 174.700 -0.336 0.000 1.039 164 T CA 1.035 62.859 62.100 -0.459 0.000 1.142 164 T CB -0.855 67.806 68.868 -0.344 0.000 0.866 164 T HN 0.077 nan 8.240 nan 0.000 0.444 165 L N 1.295 122.329 121.223 -0.315 0.000 2.141 165 L HA -0.027 4.313 4.340 0.000 0.000 0.209 165 L C 2.529 179.217 176.870 -0.303 0.000 1.094 165 L CA 0.883 55.554 54.840 -0.282 0.000 0.763 165 L CB -0.428 41.474 42.059 -0.261 0.000 0.908 165 L HN 0.275 nan 8.230 nan 0.000 0.437 166 V N -4.166 115.527 119.914 -0.370 0.000 3.590 166 V HA 0.417 4.537 4.120 0.000 0.000 0.265 166 V C 1.247 177.206 176.094 -0.225 0.000 1.239 166 V CA 0.413 62.546 62.300 -0.279 0.000 1.117 166 V CB -0.172 31.496 31.823 -0.258 0.000 0.818 166 V HN 0.451 nan 8.190 nan 0.000 0.451 167 G N 0.223 108.858 108.800 -0.275 0.000 2.171 167 G HA2 -0.187 3.773 3.960 0.000 0.000 0.238 167 G HA3 -0.187 3.773 3.960 0.000 0.000 0.238 167 G C 0.078 174.846 174.900 -0.220 0.000 1.039 167 G CA 0.459 45.412 45.100 -0.244 0.000 0.759 167 G HN 1.366 nan 8.290 nan 0.000 0.501 168 S N -1.472 114.075 115.700 -0.255 0.000 2.720 168 S HA 0.470 4.940 4.470 0.000 0.000 0.278 168 S C 0.677 175.217 174.600 -0.101 0.000 1.172 168 S CA -0.152 57.965 58.200 -0.139 0.000 1.019 168 S CB 0.479 63.647 63.200 -0.052 0.000 1.049 168 S HN 0.374 nan 8.310 nan 0.000 0.483 169 W N 2.881 124.199 121.300 0.029 0.000 2.611 169 W HA -0.054 4.606 4.660 0.000 0.000 0.251 169 W C 2.499 178.952 176.519 -0.110 0.000 1.265 169 W CA 0.740 58.091 57.345 0.010 0.000 1.295 169 W CB 0.081 29.583 29.460 0.070 0.000 1.129 169 W HN 0.870 nan 8.180 nan 0.000 0.630 170 S N -0.049 115.736 115.700 0.141 0.000 2.500 170 S HA -0.163 4.307 4.470 0.000 0.000 0.239 170 S C 1.345 175.997 174.600 0.086 0.000 0.989 170 S CA 1.146 59.377 58.200 0.052 0.000 0.951 170 S CB -0.241 62.985 63.200 0.043 0.000 0.759 170 S HN 0.339 nan 8.310 nan 0.000 0.523 171 E N 1.168 121.472 120.200 0.173 0.000 2.447 171 E HA 0.172 4.522 4.350 0.000 0.000 0.195 171 E C 1.226 178.094 176.600 0.446 0.000 1.028 171 E CA 0.247 56.883 56.400 0.393 0.000 0.876 171 E CB -0.049 29.950 29.700 0.498 0.000 0.885 171 E HN 0.643 nan 8.360 nan 0.000 0.500 172 G N 1.475 110.361 108.800 0.143 0.000 2.664 172 G HA2 0.155 4.115 3.960 0.000 0.000 0.242 172 G HA3 0.155 4.115 3.960 0.000 0.000 0.242 172 G C 0.233 174.986 174.900 -0.246 0.000 1.225 172 G CA -0.465 44.655 45.100 0.033 0.000 0.849 172 G HN -0.057 nan 8.290 nan 0.000 0.581 173 V N 3.206 122.846 119.914 -0.457 0.000 2.488 173 V HA 0.168 4.288 4.120 0.000 0.000 0.277 173 V C -1.671 174.241 176.094 -0.303 0.000 1.046 173 V CA -1.117 60.672 62.300 -0.852 0.000 0.986 173 V CB 1.204 32.398 31.823 -1.048 0.000 0.989 173 V HN 0.546 nan 8.190 nan 0.000 0.475 174 P HA 0.189 nan 4.420 nan 0.000 0.272 174 P C -0.735 176.423 177.300 -0.237 0.000 1.223 174 P CA -0.177 62.854 63.100 -0.115 0.000 0.784 174 P CB 0.301 31.942 31.700 -0.098 0.000 0.923 175 F N 1.603 121.563 119.950 0.016 0.000 2.420 175 F HA 0.617 5.144 4.527 0.000 0.000 0.352 175 F C 1.344 177.011 175.800 -0.221 0.000 1.108 175 F CA 0.743 58.674 58.000 -0.116 0.000 1.162 175 F CB 0.652 39.592 39.000 -0.100 0.000 1.118 175 F HN 0.468 nan 8.300 nan 0.000 0.510 176 G N 3.074 111.804 108.800 -0.116 0.000 2.337 176 G HA2 0.114 4.074 3.960 0.000 0.000 0.310 176 G HA3 0.114 4.074 3.960 0.000 0.000 0.310 176 G C -0.032 174.698 174.900 -0.283 0.000 1.534 176 G CA -1.029 43.919 45.100 -0.254 0.000 0.982 176 G HN 0.324 nan 8.290 nan 0.000 0.672 177 I N -0.521 119.764 120.570 -0.475 0.000 2.060 177 I HA -0.051 4.119 4.170 0.000 0.000 0.233 177 I C 2.519 178.543 176.117 -0.154 0.000 1.054 177 I CA 1.717 62.685 61.300 -0.554 0.000 1.318 177 I CB -1.142 36.111 38.000 -1.245 0.000 1.054 177 I HN 0.780 nan 8.210 nan 0.000 0.395 178 W N 1.249 122.402 121.300 -0.246 0.000 2.381 178 W HA -0.112 4.548 4.660 0.000 0.000 0.301 178 W C -0.143 176.350 176.519 -0.042 0.000 1.205 178 W CA 0.025 57.262 57.345 -0.181 0.000 1.285 178 W CB -1.933 27.321 29.460 -0.344 0.000 1.133 178 W HN 0.168 nan 8.180 nan 0.000 0.521 179 P HA -0.272 nan 4.420 nan 0.000 0.215 179 P C 1.458 178.886 177.300 0.214 0.000 1.153 179 P CA 2.173 65.398 63.100 0.208 0.000 0.853 179 P CB -0.451 31.266 31.700 0.028 0.000 0.788 180 H N -0.586 118.491 119.070 0.012 0.000 2.421 180 H HA -0.065 4.491 4.556 0.000 0.000 0.298 180 H C 1.647 177.063 175.328 0.146 0.000 1.087 180 H CA 1.120 57.174 56.048 0.009 0.000 1.330 180 H CB -0.979 28.712 29.762 -0.118 0.000 1.388 180 H HN 0.025 nan 8.280 nan 0.000 0.526 181 I N 2.174 122.662 120.570 -0.136 0.000 2.202 181 I HA -0.201 3.969 4.170 0.000 0.000 0.242 181 I C 1.868 178.006 176.117 0.035 0.000 1.091 181 I CA 1.069 62.298 61.300 -0.118 0.000 1.368 181 I CB -0.958 37.079 38.000 0.063 0.000 1.058 181 I HN 0.160 nan 8.210 nan 0.000 0.410 182 D N -0.336 120.130 120.400 0.109 0.000 2.149 182 D HA -0.260 4.380 4.640 0.000 0.000 0.198 182 D C 1.909 178.284 176.300 0.124 0.000 0.990 182 D CA 0.966 55.026 54.000 0.100 0.000 0.839 182 D CB -0.456 40.428 40.800 0.141 0.000 0.948 182 D HN 0.487 nan 8.370 nan 0.000 0.460 183 W N 1.771 123.075 121.300 0.006 0.000 2.321 183 W HA -0.211 4.449 4.660 0.000 0.000 0.306 183 W C 1.968 178.476 176.519 -0.017 0.000 1.217 183 W CA 1.336 58.684 57.345 0.006 0.000 1.257 183 W CB -0.482 28.962 29.460 -0.027 0.000 1.145 183 W HN -0.060 nan 8.180 nan 0.000 0.509 184 L N -0.210 120.984 121.223 -0.048 0.000 2.081 184 L HA -0.300 4.040 4.340 0.000 0.000 0.212 184 L C 2.402 179.083 176.870 -0.314 0.000 1.080 184 L CA 2.017 56.678 54.840 -0.299 0.000 0.754 184 L CB -1.337 40.663 42.059 -0.098 0.000 0.893 184 L HN -0.010 nan 8.230 nan 0.000 0.433 185 T N -0.677 113.772 114.554 -0.175 0.000 2.894 185 T HA 0.015 4.365 4.350 0.000 0.000 0.258 185 T C 2.039 176.657 174.700 -0.137 0.000 1.043 185 T CA 0.948 62.972 62.100 -0.125 0.000 1.141 185 T CB -0.093 68.735 68.868 -0.067 0.000 0.873 185 T HN 0.405 nan 8.240 nan 0.000 0.449 186 A N 1.132 123.864 122.820 -0.146 0.000 1.883 186 A HA -0.081 4.239 4.320 0.000 0.000 0.217 186 A C 1.996 179.461 177.584 -0.198 0.000 1.186 186 A CA 1.462 53.417 52.037 -0.136 0.000 0.624 186 A CB -1.070 17.882 19.000 -0.080 0.000 0.822 186 A HN 0.440 nan 8.150 nan 0.000 0.444 187 F N 0.510 120.121 119.950 -0.566 0.000 2.102 187 F HA -0.155 4.372 4.527 0.000 0.000 0.298 187 F C 2.917 178.572 175.800 -0.242 0.000 1.105 187 F CA 1.820 59.489 58.000 -0.553 0.000 1.239 187 F CB -0.425 37.846 39.000 -1.216 0.000 0.991 187 F HN 0.246 nan 8.300 nan 0.000 0.474 188 S N 0.136 115.762 115.700 -0.124 0.000 2.368 188 S HA -0.189 4.281 4.470 0.000 0.000 0.225 188 S C 2.181 176.841 174.600 0.099 0.000 1.030 188 S CA 1.646 59.890 58.200 0.074 0.000 0.999 188 S CB -0.567 62.626 63.200 -0.012 0.000 0.844 188 S HN 0.386 nan 8.310 nan 0.000 0.459 189 I N 0.996 121.552 120.570 -0.024 0.000 2.179 189 I HA -0.174 3.996 4.170 0.000 0.000 0.242 189 I C 2.740 178.794 176.117 -0.105 0.000 1.088 189 I CA 1.539 62.815 61.300 -0.040 0.000 1.357 189 I CB -0.330 37.631 38.000 -0.066 0.000 1.051 189 I HN 0.259 nan 8.210 nan 0.000 0.409 190 R N 0.934 121.283 120.500 -0.252 0.000 2.105 190 R HA -0.196 4.144 4.340 0.000 0.000 0.239 190 R C 1.141 177.089 176.300 -0.586 0.000 1.135 190 R CA 1.863 57.662 56.100 -0.501 0.000 0.967 190 R CB -0.545 29.280 30.300 -0.792 0.000 0.861 190 R HN 0.368 nan 8.270 nan 0.000 0.442 191 Y N -0.714 119.556 120.300 -0.050 0.000 2.658 191 Y HA 0.376 4.927 4.550 0.000 0.000 0.276 191 Y C 0.925 176.937 175.900 0.187 0.000 1.167 191 Y CA -0.273 57.852 58.100 0.042 0.000 1.230 191 Y CB 0.542 39.074 38.460 0.120 0.000 1.144 191 Y HN 0.294 nan 8.280 nan 0.000 0.529 192 G N 1.662 110.604 108.800 0.236 0.000 2.225 192 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 192 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 192 G C -0.231 174.880 174.900 0.352 0.000 1.060 192 G CA 0.191 45.438 45.100 0.244 0.000 0.833 192 G HN 0.609 nan 8.290 nan 0.000 0.498 193 N N -2.599 116.318 118.700 0.360 0.000 2.709 193 N HA -0.164 4.576 4.740 0.000 0.000 0.271 193 N C 0.346 176.113 175.510 0.428 0.000 1.552 193 N CA 0.863 54.145 53.050 0.386 0.000 1.241 193 N CB -1.368 37.359 38.487 0.401 0.000 0.840 193 N HN 0.367 nan 8.380 nan 0.000 0.480 194 F N 3.073 123.077 119.950 0.090 0.000 2.546 194 F HA 0.043 4.571 4.527 0.000 0.000 0.298 194 F C 1.484 177.209 175.800 -0.125 0.000 1.120 194 F CA 0.715 58.682 58.000 -0.055 0.000 1.456 194 F CB -0.153 38.777 39.000 -0.116 0.000 1.088 194 F HN 0.620 nan 8.300 nan 0.000 0.572 195 Y N -2.203 118.184 120.300 0.146 0.000 2.483 195 Y HA -0.224 4.326 4.550 0.000 0.000 0.291 195 Y C 1.469 177.213 175.900 -0.259 0.000 1.143 195 Y CA 1.010 59.071 58.100 -0.064 0.000 1.289 195 Y CB -1.168 37.242 38.460 -0.082 0.000 0.983 195 Y HN 0.114 nan 8.280 nan 0.000 0.556 196 Y N -2.260 118.138 120.300 0.164 0.000 2.468 196 Y HA 0.176 4.726 4.550 0.000 0.000 0.268 196 Y C 0.803 176.683 175.900 -0.032 0.000 1.177 196 Y CA -0.846 57.362 58.100 0.180 0.000 1.265 196 Y CB 0.196 38.888 38.460 0.387 0.000 1.103 196 Y HN -0.035 nan 8.280 nan 0.000 0.522 197 C N 2.886 121.911 119.300 -0.459 0.000 2.303 197 C HA 0.277 4.737 4.460 0.000 0.000 0.341 197 C C -1.064 173.514 174.990 -0.685 0.000 1.244 197 C CA -2.263 56.007 59.018 -1.247 0.000 1.765 197 C CB 0.390 26.796 27.740 -2.224 0.000 2.379 197 C HN 0.266 nan 8.230 nan 0.000 0.530 198 P HA -0.074 nan 4.420 nan 0.000 0.219 198 P C 1.389 178.258 177.300 -0.718 0.000 1.146 198 P CA 1.555 64.240 63.100 -0.691 0.000 0.808 198 P CB -0.016 31.166 31.700 -0.863 0.000 0.779 199 W N -1.165 119.987 121.300 -0.248 0.000 2.518 199 W HA 0.038 4.698 4.660 0.000 0.000 0.273 199 W C 1.927 178.424 176.519 -0.037 0.000 1.247 199 W CA 0.223 57.576 57.345 0.014 0.000 1.288 199 W CB -0.769 28.689 29.460 -0.005 0.000 1.107 199 W HN -0.031 nan 8.180 nan 0.000 0.586 200 L N 0.802 122.016 121.223 -0.015 0.000 2.017 200 L HA -0.099 4.241 4.340 0.000 0.000 0.208 200 L C 2.290 179.101 176.870 -0.098 0.000 1.073 200 L CA 2.553 57.389 54.840 -0.006 0.000 0.745 200 L CB -1.574 40.483 42.059 -0.003 0.000 0.894 200 L HN -0.024 nan 8.230 nan 0.000 0.432 201 G N -0.411 108.251 108.800 -0.230 0.000 2.491 201 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 201 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 201 G C 1.404 176.113 174.900 -0.318 0.000 1.180 201 G CA 0.960 45.864 45.100 -0.327 0.000 0.774 201 G HN 0.340 nan 8.290 nan 0.000 0.562 202 F N 1.106 120.909 119.950 -0.245 0.000 2.134 202 F HA -0.033 4.494 4.527 0.000 0.000 0.299 202 F C 3.125 178.916 175.800 -0.016 0.000 1.097 202 F CA 1.354 59.245 58.000 -0.180 0.000 1.264 202 F CB -0.762 38.160 39.000 -0.130 0.000 1.001 202 F HN 0.221 nan 8.300 nan 0.000 0.479 203 S N 0.080 115.893 115.700 0.188 0.000 2.368 203 S HA -0.126 4.344 4.470 0.000 0.000 0.224 203 S C 2.165 176.757 174.600 -0.014 0.000 1.029 203 S CA 1.192 59.453 58.200 0.101 0.000 0.988 203 S CB -0.460 62.758 63.200 0.030 0.000 0.838 203 S HN 0.287 nan 8.310 nan 0.000 0.462 204 I N 1.214 121.703 120.570 -0.134 0.000 2.202 204 I HA -0.067 4.103 4.170 0.000 0.000 0.242 204 I C 2.716 178.560 176.117 -0.455 0.000 1.091 204 I CA 1.108 62.193 61.300 -0.358 0.000 1.368 204 I CB -0.860 36.873 38.000 -0.446 0.000 1.058 204 I HN 0.440 nan 8.210 nan 0.000 0.410 205 G N 0.683 109.295 108.800 -0.314 0.000 2.440 205 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 205 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 205 G C 1.480 176.272 174.900 -0.181 0.000 1.154 205 G CA 0.678 45.626 45.100 -0.255 0.000 0.767 205 G HN 0.232 nan 8.290 nan 0.000 0.552 206 F N 1.546 121.432 119.950 -0.106 0.000 2.259 206 F HA 0.205 4.732 4.527 0.000 0.000 0.298 206 F C 2.915 178.749 175.800 0.058 0.000 1.088 206 F CA 0.558 58.485 58.000 -0.122 0.000 1.358 206 F CB -0.263 38.563 39.000 -0.290 0.000 1.040 206 F HN 0.242 nan 8.300 nan 0.000 0.505 207 A N -0.526 122.394 122.820 0.167 0.000 1.873 207 A HA -0.185 4.135 4.320 0.000 0.000 0.215 207 A C 1.980 179.746 177.584 0.302 0.000 1.186 207 A CA 1.344 53.484 52.037 0.172 0.000 0.616 207 A CB -1.247 17.789 19.000 0.060 0.000 0.823 207 A HN 0.333 nan 8.150 nan 0.000 0.442 208 Y N 0.344 120.727 120.300 0.138 0.000 2.207 208 Y HA -0.115 4.435 4.550 0.000 0.000 0.287 208 Y C 2.796 178.800 175.900 0.173 0.000 1.156 208 Y CA 0.378 58.553 58.100 0.127 0.000 1.182 208 Y CB -1.516 36.993 38.460 0.083 0.000 0.979 208 Y HN 0.313 nan 8.280 nan 0.000 0.521 209 G N -1.259 107.790 108.800 0.415 0.000 2.422 209 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 209 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 209 G C 1.868 177.019 174.900 0.417 0.000 1.146 209 G CA 1.190 46.588 45.100 0.497 0.000 0.769 209 G HN 0.462 nan 8.290 nan 0.000 0.547 210 C N 0.794 120.348 119.300 0.423 0.000 2.425 210 C HA 0.080 4.540 4.460 0.000 0.000 0.277 210 C C 3.225 178.373 174.990 0.264 0.000 1.280 210 C CA 0.646 59.845 59.018 0.302 0.000 1.744 210 C CB -1.108 26.805 27.740 0.288 0.000 1.989 210 C HN 0.509 nan 8.230 nan 0.000 0.491 211 G N 0.137 109.096 108.800 0.265 0.000 2.433 211 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 211 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 211 G C 1.616 176.624 174.900 0.179 0.000 1.186 211 G CA 0.824 46.056 45.100 0.219 0.000 0.779 211 G HN 0.540 nan 8.290 nan 0.000 0.543 212 L N -0.207 121.109 121.223 0.155 0.000 2.017 212 L HA 0.050 4.390 4.340 0.000 0.000 0.208 212 L C 2.851 179.760 176.870 0.066 0.000 1.073 212 L CA 1.022 55.922 54.840 0.101 0.000 0.745 212 L CB -0.162 41.949 42.059 0.087 0.000 0.894 212 L HN 0.218 nan 8.230 nan 0.000 0.432 213 L N -1.576 119.664 121.223 0.030 0.000 2.093 213 L HA -0.228 4.112 4.340 0.000 0.000 0.208 213 L C 2.417 179.353 176.870 0.109 0.000 1.085 213 L CA 0.937 55.738 54.840 -0.064 0.000 0.755 213 L CB -0.332 41.599 42.059 -0.214 0.000 0.904 213 L HN 0.261 nan 8.230 nan 0.000 0.435 214 F N 0.311 120.292 119.950 0.051 0.000 2.206 214 F HA -0.083 4.444 4.527 0.000 0.000 0.298 214 F C 2.441 178.292 175.800 0.085 0.000 1.090 214 F CA 0.726 58.785 58.000 0.097 0.000 1.323 214 F CB -0.704 38.361 39.000 0.110 0.000 1.028 214 F HN 0.012 nan 8.300 nan 0.000 0.492 215 A N 0.007 122.985 122.820 0.264 0.000 1.877 215 A HA -0.080 4.240 4.320 0.000 0.000 0.216 215 A C 2.480 180.161 177.584 0.162 0.000 1.186 215 A CA 2.099 54.225 52.037 0.149 0.000 0.620 215 A CB -1.398 17.669 19.000 0.112 0.000 0.822 215 A HN 0.336 nan 8.150 nan 0.000 0.443 216 A N -1.164 121.759 122.820 0.173 0.000 1.873 216 A HA -0.140 4.180 4.320 0.000 0.000 0.215 216 A C 2.086 179.809 177.584 0.231 0.000 1.186 216 A CA 2.127 54.297 52.037 0.222 0.000 0.616 216 A CB -0.862 18.169 19.000 0.053 0.000 0.823 216 A HN 0.768 nan 8.150 nan 0.000 0.442 217 H N -0.490 118.628 119.070 0.080 0.000 2.363 217 H HA 0.045 4.601 4.556 0.000 0.000 0.301 217 H C 2.154 177.574 175.328 0.153 0.000 1.074 217 H CA 1.810 57.899 56.048 0.067 0.000 1.354 217 H CB -0.638 29.106 29.762 -0.030 0.000 1.397 217 H HN 0.315 nan 8.280 nan 0.000 0.516 218 G N 0.092 108.991 108.800 0.165 0.000 2.446 218 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 218 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 218 G C 1.908 176.779 174.900 -0.047 0.000 1.168 218 G CA 1.179 46.295 45.100 0.028 0.000 0.771 218 G HN 0.617 nan 8.290 nan 0.000 0.551 219 A N 0.011 122.827 122.820 -0.006 0.000 1.930 219 A HA 0.030 4.350 4.320 0.000 0.000 0.217 219 A C 2.531 180.060 177.584 -0.092 0.000 1.175 219 A CA 2.375 54.385 52.037 -0.044 0.000 0.627 219 A CB -0.886 18.102 19.000 -0.021 0.000 0.815 219 A HN 0.299 nan 8.150 nan 0.000 0.443 220 T N 0.626 115.148 114.554 -0.052 0.000 2.684 220 T HA -0.121 4.229 4.350 0.000 0.000 0.267 220 T C 1.771 176.414 174.700 -0.095 0.000 1.036 220 T CA 1.525 63.580 62.100 -0.074 0.000 1.148 220 T CB -0.284 68.689 68.868 0.175 0.000 0.863 220 T HN 0.305 nan 8.240 nan 0.000 0.436 221 I N 1.077 121.561 120.570 -0.143 0.000 2.315 221 I HA -0.041 4.129 4.170 0.000 0.000 0.248 221 I C 2.329 178.405 176.117 -0.068 0.000 1.117 221 I CA 1.088 62.320 61.300 -0.114 0.000 1.404 221 I CB -1.322 36.568 38.000 -0.183 0.000 1.071 221 I HN 0.279 nan 8.210 nan 0.000 0.419 222 L N 0.668 121.843 121.223 -0.081 0.000 2.083 222 L HA -0.160 4.180 4.340 0.000 0.000 0.209 222 L C 2.652 179.479 176.870 -0.072 0.000 1.083 222 L CA 1.284 56.081 54.840 -0.070 0.000 0.752 222 L CB -0.662 41.354 42.059 -0.072 0.000 0.899 222 L HN 0.182 nan 8.230 nan 0.000 0.433 223 A N -0.241 122.525 122.820 -0.090 0.000 2.121 223 A HA -0.058 4.262 4.320 0.000 0.000 0.218 223 A C 1.794 179.381 177.584 0.005 0.000 1.154 223 A CA 1.465 53.447 52.037 -0.092 0.000 0.679 223 A CB -0.383 18.499 19.000 -0.195 0.000 0.795 223 A HN 0.360 nan 8.150 nan 0.000 0.458 224 V N -4.867 115.075 119.914 0.045 0.000 3.176 224 V HA 0.618 4.738 4.120 0.000 0.000 0.332 224 V C 1.580 177.764 176.094 0.150 0.000 1.414 224 V CA 0.392 62.833 62.300 0.235 0.000 1.133 224 V CB -0.602 31.343 31.823 0.204 0.000 1.088 224 V HN 0.359 nan 8.190 nan 0.000 0.473 225 A N 1.361 124.183 122.820 0.004 0.000 1.978 225 A HA -0.160 4.160 4.320 0.000 0.000 0.220 225 A C 2.282 179.794 177.584 -0.120 0.000 1.170 225 A CA 2.049 54.059 52.037 -0.045 0.000 0.636 225 A CB -0.551 18.408 19.000 -0.068 0.000 0.810 225 A HN 0.574 nan 8.150 nan 0.000 0.448 226 R N -1.867 118.469 120.500 -0.273 0.000 2.241 226 R HA -0.084 4.256 4.340 0.000 0.000 0.224 226 R C 0.267 176.184 176.300 -0.637 0.000 1.101 226 R CA 1.235 57.020 56.100 -0.524 0.000 0.995 226 R CB -0.231 29.602 30.300 -0.778 0.000 0.870 226 R HN 0.641 nan 8.270 nan 0.000 0.463 227 F N -1.311 118.620 119.950 -0.031 0.000 2.654 227 F HA 0.348 4.875 4.527 0.000 0.000 0.303 227 F C 1.204 176.993 175.800 -0.019 0.000 1.099 227 F CA 0.014 58.000 58.000 -0.023 0.000 1.270 227 F CB 0.993 39.979 39.000 -0.023 0.000 1.024 227 F HN 0.010 nan 8.300 nan 0.000 0.548 228 G N 0.730 109.577 108.800 0.079 0.000 2.182 228 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 228 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 228 G C 1.382 176.324 174.900 0.070 0.000 1.042 228 G CA 0.159 45.291 45.100 0.053 0.000 0.775 228 G HN 0.667 nan 8.290 nan 0.000 0.501 229 G N 1.065 109.919 108.800 0.091 0.000 2.462 229 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 229 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 229 G C 1.456 176.392 174.900 0.061 0.000 1.121 229 G CA 1.631 46.780 45.100 0.081 0.000 0.758 229 G HN 0.788 nan 8.290 nan 0.000 0.559 230 D N 0.754 121.178 120.400 0.040 0.000 2.264 230 D HA -0.096 4.545 4.640 0.000 0.000 0.208 230 D C 1.244 177.566 176.300 0.036 0.000 0.966 230 D CA 0.217 54.238 54.000 0.036 0.000 0.864 230 D CB -0.335 40.474 40.800 0.015 0.000 0.933 230 D HN 0.233 nan 8.370 nan 0.000 0.499 231 R N 1.265 121.782 120.500 0.029 0.000 3.710 231 R HA 0.161 4.502 4.340 0.000 0.000 0.201 231 R C 0.937 177.251 176.300 0.022 0.000 1.641 231 R CA -0.059 56.051 56.100 0.017 0.000 1.390 231 R CB 0.013 30.320 30.300 0.011 0.000 1.341 231 R HN 0.280 nan 8.270 nan 0.000 0.728 232 E N 1.125 121.340 120.200 0.025 0.000 2.106 232 E HA -0.165 4.185 4.350 0.000 0.000 0.192 232 E C 1.516 178.114 176.600 -0.004 0.000 0.984 232 E CA 0.805 57.228 56.400 0.038 0.000 0.806 232 E CB 0.133 29.866 29.700 0.055 0.000 0.750 232 E HN 0.393 nan 8.360 nan 0.000 0.458 233 I N 1.418 121.966 120.570 -0.037 0.000 2.127 233 I HA -0.238 3.932 4.170 0.000 0.000 0.241 233 I C 1.890 177.991 176.117 -0.027 0.000 1.075 233 I CA 1.587 62.856 61.300 -0.051 0.000 1.334 233 I CB -1.088 36.873 38.000 -0.064 0.000 1.040 233 I HN 0.048 nan 8.210 nan 0.000 0.405 234 E N 0.311 120.502 120.200 -0.015 0.000 2.358 234 E HA -0.107 4.243 4.350 0.000 0.000 0.195 234 E C 2.124 178.727 176.600 0.006 0.000 1.010 234 E CA 0.292 56.688 56.400 -0.007 0.000 0.856 234 E CB -0.154 29.543 29.700 -0.006 0.000 0.795 234 E HN 0.432 nan 8.360 nan 0.000 0.504 235 Q N -0.166 119.644 119.800 0.016 0.000 2.230 235 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 235 Q C 2.119 178.135 176.000 0.027 0.000 0.963 235 Q CA 0.781 56.601 55.803 0.028 0.000 0.866 235 Q CB 0.121 28.888 28.738 0.048 0.000 0.931 235 Q HN 0.417 nan 8.270 nan 0.000 0.452 236 I N 0.719 121.300 120.570 0.018 0.000 2.233 236 I HA -0.213 3.957 4.170 0.000 0.000 0.243 236 I C 2.354 178.474 176.117 0.005 0.000 1.093 236 I CA 1.712 63.020 61.300 0.014 0.000 1.380 236 I CB -0.355 37.641 38.000 -0.006 0.000 1.067 236 I HN 0.213 nan 8.210 nan 0.000 0.413 237 T N -3.218 111.334 114.554 -0.004 0.000 3.067 237 T HA -0.051 4.299 4.350 0.000 0.000 0.261 237 T C 0.432 175.132 174.700 0.000 0.000 1.110 237 T CA 0.505 62.602 62.100 -0.005 0.000 1.113 237 T CB -0.079 68.782 68.868 -0.013 0.000 0.917 237 T HN 0.139 nan 8.240 nan 0.000 0.499 238 D N 0.807 121.209 120.400 0.004 0.000 2.668 238 D HA 0.197 4.837 4.640 0.000 0.000 0.247 238 D C -0.546 175.760 176.300 0.010 0.000 1.268 238 D CA -0.476 53.528 54.000 0.006 0.000 0.842 238 D CB 0.477 41.280 40.800 0.004 0.000 1.399 238 D HN 0.067 nan 8.370 nan 0.000 0.530 239 R N 1.446 121.953 120.500 0.012 0.000 2.695 239 R HA 0.148 4.488 4.340 0.000 0.000 0.304 239 R C 0.178 176.481 176.300 0.006 0.000 0.836 239 R CA 0.880 56.987 56.100 0.011 0.000 1.135 239 R CB 0.029 30.335 30.300 0.009 0.000 0.882 239 R HN 0.448 nan 8.270 nan 0.000 0.413 240 G N 1.269 110.073 108.800 0.007 0.000 2.552 240 G HA2 0.090 4.050 3.960 0.000 0.000 0.324 240 G HA3 0.090 4.050 3.960 0.000 0.000 0.324 240 G C 0.651 175.531 174.900 -0.033 0.000 1.217 240 G CA -0.261 44.840 45.100 0.002 0.000 0.989 240 G HN 0.578 nan 8.290 nan 0.000 0.490 241 T N -0.217 114.304 114.554 -0.055 0.000 2.849 241 T HA -0.123 4.227 4.350 0.000 0.000 0.270 241 T C 2.600 177.149 174.700 -0.250 0.000 1.066 241 T CA 2.472 64.475 62.100 -0.162 0.000 1.130 241 T CB -0.521 68.222 68.868 -0.209 0.000 0.864 241 T HN 0.691 nan 8.240 nan 0.000 0.481 242 A N 0.868 123.613 122.820 -0.126 0.000 1.873 242 A HA -0.089 4.231 4.320 0.000 0.000 0.218 242 A C 2.555 180.092 177.584 -0.077 0.000 1.193 242 A CA 2.478 54.473 52.037 -0.070 0.000 0.629 242 A CB -1.095 17.966 19.000 0.102 0.000 0.826 242 A HN 0.806 nan 8.150 nan 0.000 0.447 243 V N -2.881 117.013 119.914 -0.034 0.000 3.235 243 V HA -0.011 4.109 4.120 0.000 0.000 0.259 243 V C 1.720 177.790 176.094 -0.040 0.000 1.133 243 V CA 1.624 63.920 62.300 -0.007 0.000 1.128 243 V CB -0.630 31.215 31.823 0.037 0.000 0.757 243 V HN 0.566 nan 8.190 nan 0.000 0.469 244 E N 1.104 121.255 120.200 -0.082 0.000 2.051 244 E HA -0.189 4.162 4.350 0.000 0.000 0.192 244 E C 2.428 178.925 176.600 -0.171 0.000 0.991 244 E CA 1.703 58.038 56.400 -0.109 0.000 0.799 244 E CB -0.169 29.465 29.700 -0.111 0.000 0.748 244 E HN 0.595 nan 8.360 nan 0.000 0.449 245 R N 0.578 120.947 120.500 -0.219 0.000 2.073 245 R HA -0.089 4.251 4.340 0.000 0.000 0.234 245 R C 2.441 178.632 176.300 -0.182 0.000 1.134 245 R CA 1.103 57.046 56.100 -0.262 0.000 0.952 245 R CB -0.380 29.712 30.300 -0.348 0.000 0.850 245 R HN 0.105 nan 8.270 nan 0.000 0.433 246 A N 1.461 124.224 122.820 -0.095 0.000 1.873 246 A HA -0.224 4.096 4.320 0.000 0.000 0.218 246 A C 2.406 180.061 177.584 0.119 0.000 1.193 246 A CA 2.035 54.085 52.037 0.023 0.000 0.629 246 A CB -0.903 18.146 19.000 0.082 0.000 0.826 246 A HN 0.430 nan 8.150 nan 0.000 0.447 247 A N -0.489 122.355 122.820 0.039 0.000 1.877 247 A HA -0.048 4.272 4.320 0.000 0.000 0.216 247 A C 2.186 179.705 177.584 -0.107 0.000 1.186 247 A CA 1.571 53.628 52.037 0.034 0.000 0.620 247 A CB -0.635 18.362 19.000 -0.005 0.000 0.822 247 A HN 0.489 nan 8.150 nan 0.000 0.443 248 L N -1.947 119.080 121.223 -0.326 0.000 2.141 248 L HA -0.125 4.215 4.340 0.000 0.000 0.209 248 L C 2.450 178.794 176.870 -0.877 0.000 1.094 248 L CA 1.314 55.679 54.840 -0.792 0.000 0.763 248 L CB -0.553 40.846 42.059 -1.100 0.000 0.908 248 L HN 0.539 nan 8.230 nan 0.000 0.437 249 F N 0.141 119.714 119.950 -0.629 0.000 2.069 249 F HA -0.267 4.260 4.527 0.000 0.000 0.298 249 F C 2.034 177.520 175.800 -0.524 0.000 1.113 249 F CA 1.710 59.371 58.000 -0.565 0.000 1.214 249 F CB -0.426 38.198 39.000 -0.626 0.000 0.978 249 F HN -0.035 nan 8.300 nan 0.000 0.474 250 W N 0.416 121.630 121.300 -0.143 0.000 2.409 250 W HA -0.019 4.642 4.660 0.000 0.000 0.299 250 W C 2.811 179.137 176.519 -0.321 0.000 1.203 250 W CA 1.173 58.373 57.345 -0.243 0.000 1.298 250 W CB -0.540 28.830 29.460 -0.149 0.000 1.127 250 W HN -0.118 nan 8.180 nan 0.000 0.528 251 R N -0.278 120.185 120.500 -0.061 0.000 2.091 251 R HA -0.207 4.133 4.340 0.000 0.000 0.238 251 R C 1.867 178.225 176.300 0.096 0.000 1.136 251 R CA 2.053 58.140 56.100 -0.022 0.000 0.959 251 R CB -0.601 29.669 30.300 -0.051 0.000 0.856 251 R HN 0.154 nan 8.270 nan 0.000 0.437 252 W N -0.133 121.071 121.300 -0.161 0.000 2.518 252 W HA 0.082 4.742 4.660 0.000 0.000 0.273 252 W C 2.020 178.394 176.519 -0.241 0.000 1.247 252 W CA 0.672 57.908 57.345 -0.181 0.000 1.288 252 W CB -0.878 28.460 29.460 -0.202 0.000 1.107 252 W HN 0.112 nan 8.180 nan 0.000 0.586 253 T N 1.328 115.783 114.554 -0.165 0.000 2.735 253 T HA -0.071 4.279 4.350 0.000 0.000 0.256 253 T C 1.730 176.388 174.700 -0.070 0.000 1.042 253 T CA 1.702 63.656 62.100 -0.243 0.000 1.147 253 T CB -0.363 68.164 68.868 -0.568 0.000 0.865 253 T HN 0.213 nan 8.240 nan 0.000 0.421 254 I N -1.887 118.656 120.570 -0.045 0.000 4.018 254 I HA 0.588 4.758 4.170 0.000 0.000 0.337 254 I C 1.500 177.661 176.117 0.074 0.000 1.327 254 I CA 0.200 61.489 61.300 -0.018 0.000 1.100 254 I CB 0.155 38.066 38.000 -0.148 0.000 1.025 254 I HN 0.428 nan 8.210 nan 0.000 0.396 255 G N 2.239 111.092 108.800 0.088 0.000 2.176 255 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 255 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 255 G C 0.005 175.107 174.900 0.337 0.000 0.986 255 G CA 0.279 45.511 45.100 0.221 0.000 0.643 255 G HN 0.706 nan 8.290 nan 0.000 0.522 256 F N -0.379 119.621 119.950 0.083 0.000 2.741 256 F HA 0.755 5.282 4.527 0.000 0.000 0.313 256 F C -0.881 174.958 175.800 0.065 0.000 1.153 256 F CA -1.085 56.956 58.000 0.069 0.000 0.931 256 F CB 0.651 39.685 39.000 0.057 0.000 1.335 256 F HN 0.389 nan 8.300 nan 0.000 0.460 257 N N 1.014 119.783 118.700 0.116 0.000 2.934 257 N HA 0.742 5.482 4.740 0.000 0.000 0.253 257 N C -1.657 173.908 175.510 0.092 0.000 1.466 257 N CA -0.625 52.423 53.050 -0.003 0.000 0.858 257 N CB 1.932 40.446 38.487 0.046 0.000 1.459 257 N HN 1.076 nan 8.380 nan 0.000 0.532 258 A N 0.003 122.832 122.820 0.015 0.000 2.624 258 A HA 0.815 5.135 4.320 0.000 0.000 0.267 258 A C 0.197 177.836 177.584 0.091 0.000 1.282 258 A CA -0.090 51.998 52.037 0.084 0.000 0.934 258 A CB 0.276 19.275 19.000 -0.002 0.000 1.510 258 A HN 0.873 nan 8.150 nan 0.000 0.477 259 T N -3.061 111.558 114.554 0.108 0.000 2.927 259 T HA 0.463 4.813 4.350 0.000 0.000 0.286 259 T C 0.859 175.617 174.700 0.097 0.000 1.040 259 T CA -0.023 62.132 62.100 0.092 0.000 1.010 259 T CB 0.774 69.696 68.868 0.091 0.000 1.177 259 T HN 0.593 nan 8.240 nan 0.000 0.546 260 I N 0.506 121.141 120.570 0.108 0.000 2.394 260 I HA -0.012 4.158 4.170 0.000 0.000 0.251 260 I C 2.381 178.638 176.117 0.234 0.000 1.136 260 I CA 1.508 62.904 61.300 0.161 0.000 1.425 260 I CB -0.622 37.473 38.000 0.159 0.000 1.079 260 I HN 0.938 nan 8.210 nan 0.000 0.425 261 E N -0.161 120.136 120.200 0.163 0.000 2.046 261 E HA -0.207 4.143 4.350 0.000 0.000 0.190 261 E C 2.260 178.967 176.600 0.177 0.000 0.982 261 E CA 1.509 58.004 56.400 0.158 0.000 0.800 261 E CB -0.156 29.582 29.700 0.063 0.000 0.756 261 E HN 0.614 nan 8.360 nan 0.000 0.449 262 S N 0.119 115.910 115.700 0.150 0.000 2.428 262 S HA -0.088 4.382 4.470 0.000 0.000 0.230 262 S C 2.102 176.866 174.600 0.272 0.000 1.014 262 S CA 0.843 59.156 58.200 0.188 0.000 0.957 262 S CB -0.070 63.254 63.200 0.206 0.000 0.784 262 S HN 0.210 nan 8.310 nan 0.000 0.499 263 V N 2.116 122.100 119.914 0.117 0.000 2.568 263 V HA -0.206 3.914 4.120 0.000 0.000 0.253 263 V C 2.090 178.062 176.094 -0.202 0.000 1.072 263 V CA 2.191 64.441 62.300 -0.083 0.000 1.084 263 V CB -0.836 30.775 31.823 -0.353 0.000 0.676 263 V HN 0.672 nan 8.190 nan 0.000 0.469 264 H N -0.388 118.647 119.070 -0.058 0.000 2.470 264 H HA 0.071 4.627 4.556 0.000 0.000 0.289 264 H C 2.465 177.850 175.328 0.096 0.000 1.033 264 H CA 1.318 57.320 56.048 -0.077 0.000 1.331 264 H CB -0.022 29.668 29.762 -0.121 0.000 1.414 264 H HN 0.360 nan 8.280 nan 0.000 0.545 265 R N -0.301 120.343 120.500 0.241 0.000 2.075 265 R HA -0.150 4.190 4.340 0.000 0.000 0.232 265 R C 1.625 178.140 176.300 0.359 0.000 1.126 265 R CA 1.444 57.731 56.100 0.312 0.000 0.963 265 R CB -0.402 29.995 30.300 0.162 0.000 0.858 265 R HN 0.371 nan 8.270 nan 0.000 0.435 266 W N 0.634 122.027 121.300 0.155 0.000 2.335 266 W HA -0.125 4.535 4.660 0.000 0.000 0.311 266 W C 2.510 179.112 176.519 0.137 0.000 1.213 266 W CA 1.603 59.034 57.345 0.143 0.000 1.274 266 W CB -0.821 28.589 29.460 -0.083 0.000 1.148 266 W HN 0.241 nan 8.180 nan 0.000 0.498 267 G N -0.959 107.979 108.800 0.232 0.000 2.421 267 G HA2 -0.323 3.637 3.960 0.000 0.000 0.216 267 G HA3 -0.323 3.637 3.960 0.000 0.000 0.216 267 G C 1.074 176.137 174.900 0.273 0.000 1.171 267 G CA 0.976 46.138 45.100 0.104 0.000 0.775 267 G HN 0.333 nan 8.290 nan 0.000 0.543 268 W N 0.948 122.328 121.300 0.133 0.000 2.338 268 W HA -0.046 4.614 4.660 0.000 0.000 0.304 268 W C 2.095 178.750 176.519 0.226 0.000 1.212 268 W CA 1.336 58.781 57.345 0.167 0.000 1.264 268 W CB -0.604 28.959 29.460 0.172 0.000 1.142 268 W HN 0.129 nan 8.180 nan 0.000 0.512 269 F N -0.056 119.951 119.950 0.094 0.000 2.075 269 F HA -0.171 4.356 4.527 0.000 0.000 0.297 269 F C 2.126 177.893 175.800 -0.056 0.000 1.113 269 F CA 1.936 59.865 58.000 -0.117 0.000 1.218 269 F CB -1.309 37.697 39.000 0.011 0.000 0.984 269 F HN -0.176 nan 8.300 nan 0.000 0.472 270 F N 0.413 120.255 119.950 -0.180 0.000 2.120 270 F HA -0.220 4.307 4.527 0.000 0.000 0.300 270 F C 3.097 178.737 175.800 -0.266 0.000 1.095 270 F CA 1.657 59.535 58.000 -0.202 0.000 1.249 270 F CB -1.533 37.590 39.000 0.206 0.000 0.995 270 F HN 0.158 nan 8.300 nan 0.000 0.480 271 S N -0.041 115.688 115.700 0.048 0.000 2.345 271 S HA -0.186 4.284 4.470 0.000 0.000 0.220 271 S C 2.212 176.725 174.600 -0.145 0.000 1.031 271 S CA 1.113 59.319 58.200 0.010 0.000 0.996 271 S CB -0.710 62.550 63.200 0.098 0.000 0.882 271 S HN 0.255 nan 8.310 nan 0.000 0.445 272 L N 1.415 122.474 121.223 -0.273 0.000 2.021 272 L HA -0.128 4.212 4.340 0.000 0.000 0.215 272 L C 2.486 179.097 176.870 -0.431 0.000 1.074 272 L CA 1.923 56.553 54.840 -0.350 0.000 0.760 272 L CB -0.453 41.282 42.059 -0.539 0.000 0.889 272 L HN 0.363 nan 8.230 nan 0.000 0.433 273 M N -1.724 117.424 119.600 -0.753 0.000 2.374 273 M HA -0.109 4.371 4.480 0.000 0.000 0.264 273 M C 2.186 178.120 176.300 -0.611 0.000 1.067 273 M CA 0.977 55.671 55.300 -1.010 0.000 1.103 273 M CB -1.054 30.184 32.600 -2.270 0.000 1.402 273 M HN 0.148 nan 8.290 nan 0.000 0.444 274 V N 0.237 119.934 119.914 -0.362 0.000 2.287 274 V HA -0.284 3.836 4.120 0.000 0.000 0.248 274 V C 2.567 178.544 176.094 -0.194 0.000 1.053 274 V CA 1.437 63.645 62.300 -0.153 0.000 1.027 274 V CB -0.602 31.176 31.823 -0.074 0.000 0.646 274 V HN 0.386 nan 8.190 nan 0.000 0.447 275 M N -0.842 118.647 119.600 -0.184 0.000 2.248 275 M HA -0.027 4.453 4.480 0.000 0.000 0.265 275 M C 2.312 178.582 176.300 -0.050 0.000 1.079 275 M CA 1.244 56.455 55.300 -0.147 0.000 1.150 275 M CB -0.987 31.608 32.600 -0.008 0.000 1.366 275 M HN 0.262 nan 8.290 nan 0.000 0.433 276 V N 0.532 120.395 119.914 -0.085 0.000 2.287 276 V HA -0.260 3.860 4.120 0.000 0.000 0.248 276 V C 2.523 178.623 176.094 0.009 0.000 1.053 276 V CA 2.123 64.395 62.300 -0.047 0.000 1.027 276 V CB -0.987 30.738 31.823 -0.163 0.000 0.646 276 V HN 0.433 nan 8.190 nan 0.000 0.447 277 S N 0.117 115.805 115.700 -0.020 0.000 2.368 277 S HA -0.167 4.303 4.470 0.000 0.000 0.225 277 S C 2.196 176.937 174.600 0.235 0.000 1.030 277 S CA 1.416 59.724 58.200 0.179 0.000 0.999 277 S CB -0.522 62.799 63.200 0.203 0.000 0.844 277 S HN 0.661 nan 8.310 nan 0.000 0.459 278 A N 1.487 124.344 122.820 0.062 0.000 1.873 278 A HA -0.064 4.256 4.320 0.000 0.000 0.215 278 A C 2.355 180.092 177.584 0.254 0.000 1.186 278 A CA 1.823 53.881 52.037 0.034 0.000 0.616 278 A CB -0.984 17.689 19.000 -0.544 0.000 0.823 278 A HN 0.434 nan 8.150 nan 0.000 0.442 279 S N -0.376 115.501 115.700 0.295 0.000 2.359 279 S HA -0.152 4.318 4.470 0.000 0.000 0.224 279 S C 1.897 176.599 174.600 0.170 0.000 1.035 279 S CA 1.520 59.923 58.200 0.339 0.000 1.018 279 S CB -0.523 62.913 63.200 0.393 0.000 0.876 279 S HN 0.338 nan 8.310 nan 0.000 0.448 280 V N 1.609 121.569 119.914 0.076 0.000 2.343 280 V HA -0.153 3.967 4.120 0.000 0.000 0.247 280 V C 2.606 178.517 176.094 -0.305 0.000 1.051 280 V CA 1.910 64.122 62.300 -0.146 0.000 1.036 280 V CB -1.489 30.175 31.823 -0.264 0.000 0.654 280 V HN 0.596 nan 8.190 nan 0.000 0.451 281 G N -0.041 108.677 108.800 -0.137 0.000 2.418 281 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 281 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 281 G C 1.477 176.462 174.900 0.141 0.000 1.158 281 G CA 0.832 45.931 45.100 -0.002 0.000 0.771 281 G HN 0.385 nan 8.290 nan 0.000 0.545 282 I N 0.754 121.447 120.570 0.205 0.000 2.353 282 I HA -0.002 4.168 4.170 0.000 0.000 0.248 282 I C 2.803 178.996 176.117 0.126 0.000 1.119 282 I CA 0.700 62.130 61.300 0.216 0.000 1.417 282 I CB -0.915 37.187 38.000 0.169 0.000 1.078 282 I HN 0.162 nan 8.210 nan 0.000 0.421 283 L N -0.059 121.199 121.223 0.058 0.000 2.131 283 L HA -0.194 4.146 4.340 0.000 0.000 0.210 283 L C 2.501 179.351 176.870 -0.034 0.000 1.092 283 L CA 1.068 55.917 54.840 0.016 0.000 0.759 283 L CB -0.499 41.570 42.059 0.018 0.000 0.903 283 L HN 0.194 nan 8.230 nan 0.000 0.435 284 L N -1.027 120.173 121.223 -0.040 0.000 2.217 284 L HA -0.039 4.301 4.340 0.000 0.000 0.211 284 L C 0.869 177.699 176.870 -0.067 0.000 1.107 284 L CA 0.362 55.188 54.840 -0.025 0.000 0.783 284 L CB -0.499 41.512 42.059 -0.080 0.000 0.919 284 L HN 0.153 nan 8.230 nan 0.000 0.442 285 T N -0.113 114.441 114.554 -0.001 0.000 2.851 285 T HA 0.358 4.709 4.350 0.000 0.000 0.298 285 T C 1.110 175.593 174.700 -0.362 0.000 0.977 285 T CA 0.574 62.559 62.100 -0.192 0.000 1.126 285 T CB 1.341 70.201 68.868 -0.015 0.000 0.916 285 T HN 0.525 nan 8.240 nan 0.000 0.529 286 G N 3.587 112.103 108.800 -0.473 0.000 2.609 286 G HA2 -0.378 3.582 3.960 0.000 0.000 0.235 286 G HA3 -0.378 3.582 3.960 0.000 0.000 0.235 286 G C 1.359 176.161 174.900 -0.164 0.000 1.177 286 G CA 0.869 45.892 45.100 -0.129 0.000 0.707 286 G HN 0.706 nan 8.290 nan 0.000 0.513 287 T N 0.210 114.584 114.554 -0.299 0.000 2.643 287 T HA 0.069 4.419 4.350 0.000 0.000 0.264 287 T C 1.748 176.064 174.700 -0.641 0.000 1.045 287 T CA 1.995 63.732 62.100 -0.605 0.000 1.155 287 T CB -0.248 68.070 68.868 -0.918 0.000 0.863 287 T HN 0.362 nan 8.240 nan 0.000 0.420 288 F N -0.127 119.742 119.950 -0.134 0.000 2.767 288 F HA 0.463 4.990 4.527 0.000 0.000 0.323 288 F C 0.034 175.692 175.800 -0.236 0.000 1.091 288 F CA -0.903 57.013 58.000 -0.141 0.000 1.192 288 F CB 0.625 39.559 39.000 -0.110 0.000 1.056 288 F HN -0.135 nan 8.300 nan 0.000 0.571 289 V N 0.026 119.776 119.914 -0.273 0.000 2.686 289 V HA 0.322 4.442 4.120 0.000 0.000 0.306 289 V C -0.280 175.541 176.094 -0.455 0.000 1.065 289 V CA -0.603 61.358 62.300 -0.565 0.000 0.894 289 V CB 2.353 33.288 31.823 -1.480 0.000 1.004 289 V HN -0.164 nan 8.190 nan 0.000 0.424 290 D N 2.043 122.280 120.400 -0.271 0.000 2.463 290 D HA 0.113 4.753 4.640 0.000 0.000 0.237 290 D C 0.348 176.631 176.300 -0.027 0.000 1.013 290 D CA 0.773 54.742 54.000 -0.053 0.000 0.910 290 D CB 0.544 41.333 40.800 -0.019 0.000 1.080 290 D HN 0.514 nan 8.370 nan 0.000 0.498 291 N N -0.067 118.565 118.700 -0.113 0.000 2.533 291 N HA 0.037 4.777 4.740 0.000 0.000 0.289 291 N C -0.161 175.381 175.510 0.053 0.000 1.103 291 N CA -0.376 52.682 53.050 0.013 0.000 0.877 291 N CB 0.302 38.830 38.487 0.068 0.000 1.419 291 N HN -0.022 nan 8.380 nan 0.000 0.517 292 W N 1.978 123.374 121.300 0.159 0.000 2.402 292 W HA -0.112 4.548 4.660 0.000 0.000 0.286 292 W C 1.752 178.471 176.519 0.334 0.000 1.221 292 W CA 0.482 57.941 57.345 0.189 0.000 1.257 292 W CB -0.188 29.294 29.460 0.036 0.000 1.120 292 W HN 0.681 nan 8.180 nan 0.000 0.551 293 Y N 0.588 121.074 120.300 0.310 0.000 2.145 293 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 293 Y C 2.097 178.012 175.900 0.025 0.000 1.145 293 Y CA 1.763 59.832 58.100 -0.052 0.000 1.148 293 Y CB -0.844 37.461 38.460 -0.258 0.000 0.981 293 Y HN -0.158 nan 8.280 nan 0.000 0.507 294 L N -1.174 120.008 121.223 -0.069 0.000 2.083 294 L HA -0.230 4.110 4.340 0.000 0.000 0.209 294 L C 2.345 179.182 176.870 -0.055 0.000 1.083 294 L CA 1.768 56.510 54.840 -0.163 0.000 0.752 294 L CB -0.765 41.295 42.059 0.001 0.000 0.899 294 L HN 0.513 nan 8.230 nan 0.000 0.433 295 W N 0.020 121.283 121.300 -0.062 0.000 2.358 295 W HA -0.239 4.421 4.660 0.000 0.000 0.303 295 W C 2.566 179.155 176.519 0.116 0.000 1.208 295 W CA 1.484 58.850 57.345 0.034 0.000 1.274 295 W CB -0.301 29.218 29.460 0.097 0.000 1.138 295 W HN 0.095 nan 8.180 nan 0.000 0.515 296 C N -0.539 118.954 119.300 0.322 0.000 2.440 296 C HA -0.166 4.294 4.460 0.000 0.000 0.278 296 C C 2.744 177.657 174.990 -0.129 0.000 1.295 296 C CA 1.163 60.263 59.018 0.137 0.000 1.738 296 C CB -1.327 26.652 27.740 0.399 0.000 1.987 296 C HN 0.250 nan 8.230 nan 0.000 0.492 297 V N 1.240 120.973 119.914 -0.302 0.000 2.295 297 V HA -0.259 3.861 4.120 0.000 0.000 0.246 297 V C 2.554 178.478 176.094 -0.283 0.000 1.049 297 V CA 2.132 64.231 62.300 -0.334 0.000 1.024 297 V CB -0.710 30.836 31.823 -0.463 0.000 0.648 297 V HN 0.569 nan 8.190 nan 0.000 0.447 298 K N -0.646 119.548 120.400 -0.343 0.000 2.074 298 K HA -0.220 4.100 4.320 0.000 0.000 0.209 298 K C 1.823 178.072 176.600 -0.586 0.000 1.048 298 K CA 1.682 57.691 56.287 -0.464 0.000 0.926 298 K CB -0.160 31.994 32.500 -0.576 0.000 0.713 298 K HN 0.574 nan 8.250 nan 0.000 0.444 299 H N -1.254 117.594 119.070 -0.370 0.000 2.524 299 H HA 0.130 4.686 4.556 0.000 0.000 0.280 299 H C 0.917 176.114 175.328 -0.219 0.000 1.018 299 H CA 0.738 56.577 56.048 -0.348 0.000 1.165 299 H CB 0.728 30.155 29.762 -0.560 0.000 1.411 299 H HN 0.559 nan 8.280 nan 0.000 0.569 300 G N 0.740 109.468 108.800 -0.120 0.000 2.153 300 G HA2 -0.346 3.614 3.960 0.000 0.000 0.252 300 G HA3 -0.346 3.614 3.960 0.000 0.000 0.252 300 G C 1.271 176.143 174.900 -0.048 0.000 0.994 300 G CA 0.600 45.651 45.100 -0.082 0.000 0.698 300 G HN 0.587 nan 8.290 nan 0.000 0.521 301 A N -0.619 122.184 122.820 -0.028 0.000 2.044 301 A HA 0.755 5.075 4.320 0.000 0.000 0.213 301 A C 1.712 179.339 177.584 0.072 0.000 1.169 301 A CA 1.674 53.725 52.037 0.023 0.000 0.724 301 A CB -0.059 18.975 19.000 0.056 0.000 0.840 301 A HN 2.057 nan 8.150 nan 0.000 0.463 302 A N 1.921 124.782 122.820 0.070 0.000 2.450 302 A HA 0.529 4.849 4.320 0.000 0.000 0.255 302 A C -1.942 175.688 177.584 0.077 0.000 1.096 302 A CA -1.038 51.099 52.037 0.166 0.000 0.778 302 A CB -0.387 18.610 19.000 -0.006 0.000 1.031 302 A HN 0.352 nan 8.150 nan 0.000 0.494 303 P HA 0.418 nan 4.420 nan 0.000 0.274 303 P C -1.021 176.093 177.300 -0.311 0.000 1.237 303 P CA -0.119 62.901 63.100 -0.133 0.000 0.793 303 P CB 0.978 32.593 31.700 -0.142 0.000 0.977 304 D N -0.342 119.762 120.400 -0.495 0.000 2.490 304 D HA 0.518 5.158 4.640 0.000 0.000 0.232 304 D C -1.507 174.393 176.300 -0.667 0.000 1.053 304 D CA -0.433 53.303 54.000 -0.439 0.000 0.914 304 D CB 1.071 41.784 40.800 -0.145 0.000 1.431 304 D HN 0.234 nan 8.370 nan 0.000 0.483 305 Y N -0.036 120.300 120.300 0.061 0.000 2.524 305 Y HA 0.503 5.053 4.550 0.000 0.000 0.347 305 Y C -1.786 174.145 175.900 0.051 0.000 1.005 305 Y CA -1.894 56.237 58.100 0.052 0.000 1.025 305 Y CB 0.809 39.298 38.460 0.048 0.000 1.275 305 Y HN 0.191 nan 8.280 nan 0.000 0.460 306 P HA 0.268 nan 4.420 nan 0.000 0.268 306 P C -0.662 176.734 177.300 0.160 0.000 1.208 306 P CA -0.368 62.818 63.100 0.144 0.000 0.777 306 P CB 0.495 32.269 31.700 0.125 0.000 0.875 307 A N 1.383 124.274 122.820 0.119 0.000 2.483 307 A HA 0.112 4.432 4.320 0.000 0.000 0.238 307 A C 0.254 177.931 177.584 0.155 0.000 1.070 307 A CA 0.145 52.252 52.037 0.117 0.000 0.770 307 A CB -0.254 18.786 19.000 0.066 0.000 1.008 307 A HN 0.719 nan 8.150 nan 0.000 0.497 308 Y N 1.952 122.265 120.300 0.022 0.000 2.453 308 Y HA 0.383 4.933 4.550 0.000 0.000 0.273 308 Y C 0.612 176.517 175.900 0.008 0.000 1.130 308 Y CA 0.441 58.548 58.100 0.012 0.000 1.271 308 Y CB -0.281 38.179 38.460 0.000 0.000 1.253 308 Y HN 0.496 nan 8.280 nan 0.000 0.512 309 L N 2.367 123.579 121.223 -0.017 0.000 2.466 309 L HA 0.284 4.624 4.340 0.000 0.000 0.257 309 L C -2.017 174.833 176.870 -0.033 0.000 1.189 309 L CA -2.058 52.732 54.840 -0.083 0.000 0.813 309 L CB -0.153 41.915 42.059 0.015 0.000 1.118 309 L HN 0.127 nan 8.230 nan 0.000 0.471 310 P HA 0.000 nan 4.420 nan 0.000 0.266 310 P C -0.605 176.698 177.300 0.006 0.000 1.193 310 P CA -0.133 62.955 63.100 -0.019 0.000 0.770 310 P CB 0.410 32.097 31.700 -0.022 0.000 0.836 311 A N 2.743 125.571 122.820 0.013 0.000 2.507 311 A HA 0.297 4.617 4.320 0.000 0.000 0.235 311 A C 0.213 177.805 177.584 0.014 0.000 1.070 311 A CA 0.633 52.683 52.037 0.021 0.000 0.768 311 A CB -0.366 18.648 19.000 0.023 0.000 1.011 311 A HN 0.514 nan 8.150 nan 0.000 0.502 312 T N 4.172 118.736 114.554 0.016 0.000 3.009 312 T HA 0.464 4.814 4.350 0.000 0.000 0.346 312 T C -2.524 172.182 174.700 0.010 0.000 1.092 312 T CA -0.532 61.574 62.100 0.011 0.000 1.080 312 T CB 0.654 69.530 68.868 0.012 0.000 1.037 312 T HN 0.613 nan 8.240 nan 0.000 0.487 313 P HA 0.110 nan 4.420 nan 0.000 0.264 313 P C -0.048 177.255 177.300 0.004 0.000 1.183 313 P CA -0.372 62.732 63.100 0.006 0.000 0.763 313 P CB 0.441 32.143 31.700 0.003 0.000 0.807 314 D N 4.193 124.596 120.400 0.004 0.000 2.479 314 D HA -0.048 4.592 4.640 0.000 0.000 0.257 314 D C -1.157 175.143 176.300 0.000 0.000 1.230 314 D CA -1.409 52.592 54.000 0.002 0.000 0.912 314 D CB 0.561 41.362 40.800 0.002 0.000 1.130 314 D HN 0.196 nan 8.370 nan 0.000 0.515 315 P HA -0.111 nan 4.420 nan 0.000 0.222 315 P C 0.967 178.266 177.300 -0.003 0.000 1.147 315 P CA 0.755 63.854 63.100 -0.002 0.000 0.790 315 P CB 0.109 31.808 31.700 -0.002 0.000 0.780 316 A N 0.839 123.657 122.820 -0.003 0.000 2.070 316 A HA -0.109 4.211 4.320 0.000 0.000 0.220 316 A C 2.167 179.748 177.584 -0.004 0.000 1.159 316 A CA 1.920 53.954 52.037 -0.005 0.000 0.656 316 A CB -1.166 17.831 19.000 -0.006 0.000 0.800 316 A HN 0.401 nan 8.150 nan 0.000 0.453 317 S N -1.195 114.503 115.700 -0.003 0.000 2.557 317 S HA 0.427 4.897 4.470 0.000 0.000 0.223 317 S C 0.309 174.907 174.600 -0.003 0.000 0.969 317 S CA -0.541 57.657 58.200 -0.003 0.000 0.927 317 S CB -0.472 62.726 63.200 -0.003 0.000 0.806 317 S HN 0.324 nan 8.310 nan 0.000 0.489 318 L N 2.848 124.070 121.223 -0.003 0.000 2.436 318 L HA 0.374 4.714 4.340 0.000 0.000 0.265 318 L C -2.021 174.847 176.870 -0.003 0.000 1.168 318 L CA -2.178 52.661 54.840 -0.003 0.000 0.815 318 L CB 0.122 42.179 42.059 -0.003 0.000 1.109 318 L HN 0.088 nan 8.230 nan 0.000 0.462 319 P HA 0.044 nan 4.420 nan 0.000 0.266 319 P C 0.630 177.928 177.300 -0.003 0.000 1.215 319 P CA 0.570 63.668 63.100 -0.003 0.000 0.763 319 P CB 0.932 32.630 31.700 -0.003 0.000 0.806 320 G N 2.470 111.268 108.800 -0.004 0.000 2.213 320 G HA2 -0.188 3.772 3.960 0.000 0.000 0.236 320 G HA3 -0.188 3.772 3.960 0.000 0.000 0.236 320 G C 0.422 175.320 174.900 -0.004 0.000 0.991 320 G CA 0.011 45.108 45.100 -0.003 0.000 0.629 320 G HN 0.869 nan 8.290 nan 0.000 0.517 321 A N 1.812 124.629 122.820 -0.004 0.000 2.540 321 A HA 0.553 4.873 4.320 0.000 0.000 0.239 321 A C -0.294 177.288 177.584 -0.004 0.000 1.061 321 A CA 0.371 52.405 52.037 -0.004 0.000 0.758 321 A CB -0.077 18.921 19.000 -0.004 0.000 0.991 321 A HN 0.469 nan 8.150 nan 0.000 0.502 322 P HA 0.268 nan 4.420 nan 0.000 0.275 322 P C -0.171 177.126 177.300 -0.006 0.000 1.266 322 P CA -0.419 62.678 63.100 -0.005 0.000 0.793 322 P CB 0.539 32.236 31.700 -0.005 0.000 1.074 323 K N 0.000 120.396 120.400 -0.006 0.000 2.780 323 K HA 0.000 4.320 4.320 0.000 0.000 0.191 323 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 323 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543