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 1r2c_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 0.000 177.178 177.584 -0.677 0.000 1.274 1 A CA 0.000 51.758 52.037 -0.465 0.000 0.836 1 A CB 0.000 18.699 19.000 -0.501 0.000 0.831 2 D N 2.263 122.432 120.400 -0.385 0.000 2.659 2 D HA -0.091 4.550 4.640 0.002 0.000 0.275 2 D C 0.412 176.517 176.300 -0.325 0.000 1.407 2 D CA 0.840 54.659 54.000 -0.302 0.000 1.033 2 D CB 0.092 40.761 40.800 -0.218 0.000 1.139 2 D HN 0.543 nan 8.370 nan 0.000 0.565 3 Y N 1.776 122.002 120.300 -0.123 0.000 2.509 3 Y HA -0.094 4.458 4.550 0.002 0.000 0.293 3 Y C 2.396 178.117 175.900 -0.299 0.000 1.133 3 Y CA 0.267 58.269 58.100 -0.164 0.000 1.283 3 Y CB 0.040 38.402 38.460 -0.163 0.000 1.001 3 Y HN 0.369 nan 8.280 nan 0.000 0.555 4 Q N -0.253 119.467 119.800 -0.134 0.000 2.291 4 Q HA -0.139 4.202 4.340 0.002 0.000 0.206 4 Q C 2.254 178.167 176.000 -0.145 0.000 0.976 4 Q CA 1.829 57.523 55.803 -0.182 0.000 0.875 4 Q CB -0.717 27.939 28.738 -0.135 0.000 0.927 4 Q HN 0.650 nan 8.270 nan 0.000 0.450 5 T N -2.583 111.901 114.554 -0.117 0.000 3.023 5 T HA 0.058 4.409 4.350 0.002 0.000 0.266 5 T C 1.906 176.587 174.700 -0.032 0.000 1.093 5 T CA 0.408 62.461 62.100 -0.079 0.000 1.129 5 T CB -0.097 68.716 68.868 -0.091 0.000 0.899 5 T HN 0.156 nan 8.240 nan 0.000 0.491 6 I N -0.235 120.334 120.570 -0.001 0.000 2.494 6 I HA 0.217 4.388 4.170 0.002 0.000 0.250 6 I C 0.633 176.896 176.117 0.244 0.000 1.112 6 I CA 0.303 61.687 61.300 0.140 0.000 1.438 6 I CB 0.099 38.271 38.000 0.287 0.000 1.111 6 I HN 0.442 nan 8.210 nan 0.000 0.431 7 Y N -2.263 118.056 120.300 0.032 0.000 2.732 7 Y HA 0.313 4.864 4.550 0.002 0.000 0.342 7 Y C -0.814 175.086 175.900 0.000 0.000 1.203 7 Y CA -1.804 56.301 58.100 0.010 0.000 1.092 7 Y CB -0.043 38.425 38.460 0.015 0.000 1.345 7 Y HN -0.314 nan 8.280 nan 0.000 0.458 8 T N 3.317 117.817 114.554 -0.088 0.000 2.738 8 T HA 0.133 4.484 4.350 0.002 0.000 0.293 8 T C 0.777 175.399 174.700 -0.130 0.000 0.913 8 T CA -0.145 61.868 62.100 -0.146 0.000 1.103 8 T CB 0.862 69.696 68.868 -0.057 0.000 0.880 8 T HN 0.731 nan 8.240 nan 0.000 0.526 9 Q N 2.521 122.166 119.800 -0.258 0.000 2.020 9 Q HA 0.005 4.346 4.340 0.002 0.000 0.202 9 Q C 0.417 176.422 176.000 0.009 0.000 0.982 9 Q CA 1.111 56.861 55.803 -0.088 0.000 0.838 9 Q CB 0.017 28.680 28.738 -0.125 0.000 0.899 9 Q HN 0.665 nan 8.270 nan 0.000 0.423 10 I N 1.464 122.022 120.570 -0.021 0.000 2.390 10 I HA 0.150 4.322 4.170 0.002 0.000 0.283 10 I C -0.243 175.874 176.117 -0.001 0.000 1.016 10 I CA -0.439 60.864 61.300 0.005 0.000 1.151 10 I CB 1.337 39.335 38.000 -0.003 0.000 1.293 10 I HN 0.117 nan 8.210 nan 0.000 0.458 11 Q N 3.614 123.423 119.800 0.016 0.000 2.443 11 Q HA 0.619 4.960 4.340 0.002 0.000 0.232 11 Q C -0.150 175.862 176.000 0.020 0.000 1.026 11 Q CA -0.281 55.528 55.803 0.009 0.000 0.924 11 Q CB 1.478 30.222 28.738 0.011 0.000 1.256 11 Q HN 0.788 nan 8.270 nan 0.000 0.519 12 A N 1.363 124.195 122.820 0.020 0.000 2.479 12 A HA 0.823 5.144 4.320 0.002 0.000 0.296 12 A C -1.088 176.505 177.584 0.015 0.000 1.121 12 A CA -0.746 51.298 52.037 0.013 0.000 0.743 12 A CB 1.647 20.652 19.000 0.010 0.000 1.323 12 A HN 0.552 nan 8.150 nan 0.000 0.415 13 R N -0.484 120.006 120.500 -0.016 0.000 2.698 13 R HA 0.775 5.116 4.340 0.002 0.000 0.275 13 R C -0.378 175.895 176.300 -0.045 0.000 1.001 13 R CA -0.130 55.931 56.100 -0.064 0.000 0.896 13 R CB 1.958 32.158 30.300 -0.166 0.000 1.218 13 R HN 1.448 nan 8.270 nan 0.000 0.462 14 G N 1.390 110.174 108.800 -0.027 0.000 2.559 14 G HA2 0.524 4.485 3.960 0.002 0.000 0.291 14 G HA3 0.524 4.485 3.960 0.002 0.000 0.291 14 G C -2.714 172.214 174.900 0.046 0.000 1.424 14 G CA -0.781 44.322 45.100 0.005 0.000 0.786 14 G HN 0.383 nan 8.290 nan 0.000 0.485 15 P HA 0.046 nan 4.420 nan 0.000 0.264 15 P C -0.160 177.232 177.300 0.152 0.000 1.183 15 P CA 0.085 63.234 63.100 0.083 0.000 0.763 15 P CB 0.266 31.990 31.700 0.039 0.000 0.807 16 H N 3.536 122.670 119.070 0.107 0.000 3.091 16 H HA 0.120 4.677 4.556 0.002 0.000 0.289 16 H C 0.002 175.360 175.328 0.050 0.000 0.995 16 H CA -0.389 55.725 56.048 0.110 0.000 1.461 16 H CB 0.078 29.907 29.762 0.112 0.000 1.510 16 H HN 0.277 nan 8.280 nan 0.000 0.546 17 I N 4.514 125.045 120.570 -0.066 0.000 2.764 17 I HA 0.099 4.270 4.170 0.002 0.000 0.294 17 I C 0.262 176.163 176.117 -0.360 0.000 1.045 17 I CA -0.014 61.178 61.300 -0.180 0.000 1.340 17 I CB 1.510 39.479 38.000 -0.051 0.000 1.436 17 I HN 0.613 nan 8.210 nan 0.000 0.567 18 T N 3.483 117.879 114.554 -0.264 0.000 3.041 18 T HA 0.367 4.718 4.350 0.002 0.000 0.321 18 T C -0.846 173.780 174.700 -0.123 0.000 1.184 18 T CA -0.440 61.533 62.100 -0.212 0.000 1.050 18 T CB 2.015 70.723 68.868 -0.266 0.000 1.159 18 T HN 0.173 nan 8.240 nan 0.000 0.469 19 V N 2.482 122.339 119.914 -0.096 0.000 2.417 19 V HA 0.598 4.719 4.120 0.002 0.000 0.291 19 V C 0.483 176.519 176.094 -0.096 0.000 1.024 19 V CA -0.719 61.526 62.300 -0.091 0.000 0.861 19 V CB 1.850 33.618 31.823 -0.092 0.000 0.985 19 V HN 0.962 nan 8.190 nan 0.000 0.436 20 S N 3.854 119.502 115.700 -0.086 0.000 2.528 20 S HA 0.530 5.001 4.470 0.002 0.000 0.277 20 S C 0.428 174.954 174.600 -0.124 0.000 1.297 20 S CA 0.013 58.163 58.200 -0.084 0.000 1.052 20 S CB 0.563 63.731 63.200 -0.053 0.000 0.917 20 S HN 1.056 nan 8.310 nan 0.000 0.492 21 G N 2.781 111.479 108.800 -0.169 0.000 2.477 21 G HA2 0.329 4.290 3.960 0.002 0.000 0.304 21 G HA3 0.329 4.290 3.960 0.002 0.000 0.304 21 G C 0.311 175.091 174.900 -0.199 0.000 1.175 21 G CA -0.540 44.386 45.100 -0.290 0.000 0.907 21 G HN 0.792 nan 8.290 nan 0.000 0.509 22 E N -0.656 119.421 120.200 -0.206 0.000 2.396 22 E HA 0.016 4.367 4.350 0.002 0.000 0.200 22 E C 0.010 176.800 176.600 0.318 0.000 1.023 22 E CA 1.305 57.761 56.400 0.094 0.000 0.857 22 E CB -0.063 29.808 29.700 0.286 0.000 0.775 22 E HN 0.496 nan 8.360 nan 0.000 0.525 23 W N -4.752 116.535 121.300 -0.022 0.000 2.900 23 W HA 0.441 5.102 4.660 0.002 0.000 0.382 23 W C 0.523 177.080 176.519 0.063 0.000 1.108 23 W CA -0.474 56.882 57.345 0.018 0.000 1.132 23 W CB 0.080 29.553 29.460 0.022 0.000 1.474 23 W HN 0.031 nan 8.180 nan 0.000 0.566 24 G N 0.460 109.478 108.800 0.364 0.000 2.189 24 G HA2 -0.415 3.546 3.960 0.002 0.000 0.267 24 G HA3 -0.415 3.546 3.960 0.002 0.000 0.267 24 G C 0.452 175.527 174.900 0.293 0.000 0.975 24 G CA 0.975 46.329 45.100 0.424 0.000 0.644 24 G HN 0.683 nan 8.290 nan 0.000 0.537 25 D N 0.656 121.134 120.400 0.130 0.000 2.149 25 D HA -0.058 4.583 4.640 0.002 0.000 0.198 25 D C 2.170 178.517 176.300 0.078 0.000 0.990 25 D CA 1.298 55.346 54.000 0.081 0.000 0.839 25 D CB -0.128 40.693 40.800 0.035 0.000 0.948 25 D HN 0.483 nan 8.370 nan 0.000 0.460 26 N N 0.448 119.192 118.700 0.075 0.000 2.521 26 N HA -0.084 4.657 4.740 0.002 0.000 0.188 26 N C 0.447 175.962 175.510 0.009 0.000 1.146 26 N CA 0.502 53.578 53.050 0.042 0.000 0.893 26 N CB 0.296 38.809 38.487 0.044 0.000 0.975 26 N HN 0.158 nan 8.380 nan 0.000 0.451 27 D N 0.389 120.785 120.400 -0.008 0.000 2.369 27 D HA 0.097 4.738 4.640 0.002 0.000 0.211 27 D C 0.001 176.172 176.300 -0.214 0.000 1.077 27 D CA 0.006 53.906 54.000 -0.167 0.000 0.842 27 D CB 0.448 41.038 40.800 -0.350 0.000 0.947 27 D HN 0.080 nan 8.370 nan 0.000 0.509 28 R N 0.807 121.282 120.500 -0.042 0.000 2.220 28 R HA 0.257 4.598 4.340 0.002 0.000 0.340 28 R C -0.254 176.041 176.300 -0.009 0.000 1.076 28 R CA -0.205 55.899 56.100 0.006 0.000 0.920 28 R CB 1.855 32.208 30.300 0.087 0.000 1.062 28 R HN -0.096 nan 8.270 nan 0.000 0.469 29 V N 2.431 122.324 119.914 -0.036 0.000 2.850 29 V HA 0.869 4.990 4.120 0.002 0.000 0.315 29 V C 0.124 176.214 176.094 -0.005 0.000 1.064 29 V CA 0.329 62.614 62.300 -0.025 0.000 0.979 29 V CB 1.670 33.461 31.823 -0.052 0.000 1.039 29 V HN 0.973 nan 8.190 nan 0.000 0.452 30 G N 3.759 112.561 108.800 0.004 0.000 2.539 30 G HA2 -0.033 3.928 3.960 0.002 0.000 0.686 30 G HA3 -0.033 3.928 3.960 0.002 0.000 0.686 30 G C -1.093 173.822 174.900 0.024 0.000 1.258 30 G CA -0.193 44.919 45.100 0.020 0.000 0.846 30 G HN 1.024 nan 8.290 nan 0.000 0.647 31 K N 1.605 122.035 120.400 0.050 0.000 2.367 31 K HA 0.567 4.888 4.320 0.002 0.000 0.263 31 K C -2.355 174.286 176.600 0.067 0.000 1.000 31 K CA -2.031 54.285 56.287 0.050 0.000 0.891 31 K CB 1.382 33.923 32.500 0.068 0.000 1.117 31 K HN 0.242 nan 8.250 nan 0.000 0.443 32 P HA -0.060 nan 4.420 nan 0.000 0.257 32 P C -1.132 176.153 177.300 -0.026 0.000 1.189 32 P CA 0.300 63.253 63.100 -0.245 0.000 0.780 32 P CB -0.067 31.289 31.700 -0.573 0.000 0.772 33 F N 2.366 122.225 119.950 -0.151 0.000 2.556 33 F HA 0.711 5.239 4.527 0.002 0.000 0.327 33 F C -0.881 174.865 175.800 -0.091 0.000 1.059 33 F CA -1.516 56.503 58.000 0.032 0.000 0.953 33 F CB 0.937 39.967 39.000 0.049 0.000 1.227 33 F HN 0.130 nan 8.300 nan 0.000 0.478 34 Y N 0.329 120.701 120.300 0.120 0.000 2.457 34 Y HA 0.612 5.162 4.550 0.001 0.000 0.333 34 Y C 0.075 176.060 175.900 0.141 0.000 1.119 34 Y CA -1.517 56.596 58.100 0.023 0.000 1.143 34 Y CB 1.905 40.386 38.460 0.036 0.000 1.230 34 Y HN 0.766 nan 8.280 nan 0.000 0.469 35 S N 1.499 117.323 115.700 0.205 0.000 2.659 35 S HA 0.210 4.681 4.470 0.002 0.000 0.312 35 S C 0.204 174.909 174.600 0.174 0.000 1.114 35 S CA -0.569 57.766 58.200 0.226 0.000 1.063 35 S CB 0.184 63.494 63.200 0.183 0.000 0.996 35 S HN 0.651 nan 8.310 nan 0.000 0.478 36 Y N 5.089 125.394 120.300 0.008 0.000 2.145 36 Y HA -0.082 4.469 4.550 0.002 0.000 0.286 36 Y C 1.254 177.004 175.900 -0.251 0.000 1.145 36 Y CA 1.892 59.881 58.100 -0.185 0.000 1.148 36 Y CB -0.303 37.927 38.460 -0.383 0.000 0.981 36 Y HN 0.848 nan 8.280 nan 0.000 0.507 37 W N -0.482 120.848 121.300 0.050 0.000 2.358 37 W HA -0.180 4.481 4.660 0.001 0.000 0.303 37 W C 2.301 178.778 176.519 -0.071 0.000 1.208 37 W CA 0.927 58.239 57.345 -0.055 0.000 1.274 37 W CB -0.857 28.633 29.460 0.049 0.000 1.138 37 W HN 0.130 nan 8.180 nan 0.000 0.515 38 L N 0.940 122.266 121.223 0.173 0.000 1.989 38 L HA -0.071 4.270 4.340 0.002 0.000 0.211 38 L C 2.410 179.289 176.870 0.014 0.000 1.071 38 L CA 2.499 57.392 54.840 0.089 0.000 0.749 38 L CB -1.470 40.627 42.059 0.063 0.000 0.890 38 L HN 0.052 nan 8.230 nan 0.000 0.431 39 G N -1.142 107.635 108.800 -0.039 0.000 2.527 39 G HA2 -0.243 3.718 3.960 0.002 0.000 0.219 39 G HA3 -0.243 3.718 3.960 0.002 0.000 0.219 39 G C 1.575 176.413 174.900 -0.103 0.000 1.117 39 G CA 0.685 45.743 45.100 -0.070 0.000 0.759 39 G HN 0.437 nan 8.290 nan 0.000 0.556 40 K N -0.100 120.222 120.400 -0.131 0.000 2.155 40 K HA 0.001 4.322 4.320 0.002 0.000 0.203 40 K C 1.348 177.997 176.600 0.082 0.000 1.052 40 K CA 1.000 57.256 56.287 -0.051 0.000 0.948 40 K CB 0.052 32.516 32.500 -0.060 0.000 0.728 40 K HN 0.595 nan 8.250 nan 0.000 0.448 41 I N -3.476 117.130 120.570 0.061 0.000 3.658 41 I HA 0.411 4.582 4.170 0.002 0.000 0.328 41 I C 0.186 176.322 176.117 0.031 0.000 1.567 41 I CA -0.673 60.668 61.300 0.068 0.000 1.078 41 I CB 1.470 39.517 38.000 0.077 0.000 1.267 41 I HN -0.002 nan 8.210 nan 0.000 0.495 42 G N -0.310 108.498 108.800 0.014 0.000 2.428 42 G HA2 0.184 4.145 3.960 0.002 0.000 0.305 42 G HA3 0.184 4.145 3.960 0.002 0.000 0.305 42 G C -2.156 172.738 174.900 -0.010 0.000 1.260 42 G CA -0.612 44.490 45.100 0.002 0.000 0.853 42 G HN 0.070 nan 8.290 nan 0.000 0.480 43 D N 0.539 120.928 120.400 -0.019 0.000 2.249 43 D HA 0.494 5.135 4.640 0.002 0.000 0.246 43 D C 1.367 177.637 176.300 -0.051 0.000 1.114 43 D CA 0.266 54.249 54.000 -0.028 0.000 0.854 43 D CB 1.830 42.608 40.800 -0.038 0.000 1.132 43 D HN 0.500 nan 8.370 nan 0.000 0.461 44 A N 4.245 127.050 122.820 -0.024 0.000 2.015 44 A HA -0.146 4.175 4.320 0.002 0.000 0.219 44 A C 1.281 178.738 177.584 -0.211 0.000 1.163 44 A CA 0.746 52.769 52.037 -0.024 0.000 0.646 44 A CB -0.271 18.805 19.000 0.126 0.000 0.806 44 A HN 0.718 nan 8.150 nan 0.000 0.448 45 Q N 0.373 119.953 119.800 -0.368 0.000 2.271 45 Q HA 0.352 4.693 4.340 0.002 0.000 0.273 45 Q C -1.215 174.447 176.000 -0.564 0.000 1.051 45 Q CA 0.174 55.540 55.803 -0.729 0.000 0.901 45 Q CB 0.187 28.513 28.738 -0.686 0.000 1.174 45 Q HN 0.545 nan 8.270 nan 0.000 0.385 46 I N 4.658 124.758 120.570 -0.784 0.000 2.382 46 I HA 0.510 4.681 4.170 0.002 0.000 0.286 46 I C 0.454 176.212 176.117 -0.597 0.000 1.002 46 I CA -0.220 60.654 61.300 -0.712 0.000 1.135 46 I CB 1.286 38.651 38.000 -1.059 0.000 1.288 46 I HN 0.945 nan 8.210 nan 0.000 0.448 47 G N 7.557 116.171 108.800 -0.311 0.000 2.710 47 G HA2 -0.117 3.844 3.960 0.002 0.000 0.668 47 G HA3 -0.117 3.844 3.960 0.002 0.000 0.668 47 G C -3.066 171.702 174.900 -0.220 0.000 1.320 47 G CA -1.010 43.982 45.100 -0.181 0.000 0.860 47 G HN 0.427 nan 8.290 nan 0.000 0.538 48 P HA 0.611 nan 4.420 nan 0.000 0.307 48 P C -0.213 177.087 177.300 0.000 0.000 1.306 48 P CA -0.403 62.670 63.100 -0.045 0.000 0.742 48 P CB 1.006 32.702 31.700 -0.007 0.000 1.349 49 I N -1.136 119.450 120.570 0.028 0.000 2.569 49 I HA 0.281 4.452 4.170 0.002 0.000 0.290 49 I C -0.996 175.164 176.117 0.073 0.000 1.088 49 I CA -1.354 59.984 61.300 0.063 0.000 1.047 49 I CB 1.786 39.830 38.000 0.072 0.000 1.237 49 I HN 0.219 nan 8.210 nan 0.000 0.421 50 Y N 6.795 127.087 120.300 -0.013 0.000 2.526 50 Y HA 0.124 4.675 4.550 0.002 0.000 0.330 50 Y C -0.021 175.876 175.900 -0.005 0.000 1.156 50 Y CA 0.323 58.406 58.100 -0.028 0.000 1.419 50 Y CB 1.048 39.463 38.460 -0.076 0.000 1.250 50 Y HN 0.661 nan 8.280 nan 0.000 0.540 51 L N 4.808 125.627 121.223 -0.672 0.000 2.228 51 L HA 0.428 4.769 4.340 0.002 0.000 0.196 51 L C 1.217 177.820 176.870 -0.444 0.000 1.162 51 L CA 1.625 56.221 54.840 -0.407 0.000 0.801 51 L CB -1.039 40.839 42.059 -0.301 0.000 0.983 51 L HN 1.016 nan 8.230 nan 0.000 0.471 52 G N -1.712 106.726 108.800 -0.603 0.000 2.880 52 G HA2 -0.104 3.857 3.960 0.002 0.000 0.617 52 G HA3 -0.104 3.857 3.960 0.002 0.000 0.617 52 G C 0.648 175.574 174.900 0.043 0.000 1.493 52 G CA 0.170 45.183 45.100 -0.144 0.000 0.916 52 G HN 0.742 nan 8.290 nan 0.000 0.553 53 A N 0.259 123.154 122.820 0.124 0.000 1.897 53 A HA 0.178 4.499 4.320 0.002 0.000 0.215 53 A C 2.869 180.545 177.584 0.153 0.000 1.181 53 A CA 2.968 55.073 52.037 0.113 0.000 0.620 53 A CB -0.939 18.129 19.000 0.113 0.000 0.821 53 A HN 2.358 nan 8.150 nan 0.000 0.443 54 S N -0.001 115.814 115.700 0.192 0.000 2.351 54 S HA -0.072 4.399 4.470 0.002 0.000 0.220 54 S C 2.134 176.876 174.600 0.237 0.000 1.035 54 S CA 1.555 59.880 58.200 0.208 0.000 1.031 54 S CB -1.537 61.766 63.200 0.171 0.000 0.928 54 S HN 0.748 nan 8.310 nan 0.000 0.433 55 G N 2.081 111.010 108.800 0.215 0.000 2.476 55 G HA2 -0.154 3.807 3.960 0.002 0.000 0.218 55 G HA3 -0.154 3.807 3.960 0.002 0.000 0.218 55 G C 1.460 176.659 174.900 0.499 0.000 1.164 55 G CA 1.195 46.508 45.100 0.355 0.000 0.768 55 G HN 0.582 nan 8.290 nan 0.000 0.560 56 I N 1.311 122.047 120.570 0.277 0.000 2.202 56 I HA -0.154 4.017 4.170 0.002 0.000 0.242 56 I C 3.326 179.531 176.117 0.147 0.000 1.091 56 I CA 0.976 62.396 61.300 0.200 0.000 1.368 56 I CB -0.365 37.669 38.000 0.056 0.000 1.058 56 I HN 0.246 nan 8.210 nan 0.000 0.410 57 A N 0.941 123.814 122.820 0.088 0.000 1.940 57 A HA -0.202 4.119 4.320 0.002 0.000 0.219 57 A C 2.548 180.125 177.584 -0.010 0.000 1.176 57 A CA 1.998 53.975 52.037 -0.101 0.000 0.631 57 A CB -0.826 18.254 19.000 0.132 0.000 0.814 57 A HN 0.454 nan 8.150 nan 0.000 0.446 58 A N -0.749 122.245 122.820 0.289 0.000 1.841 58 A HA -0.047 4.274 4.320 0.002 0.000 0.216 58 A C 1.943 179.623 177.584 0.159 0.000 1.199 58 A CA 1.666 53.910 52.037 0.345 0.000 0.621 58 A CB -0.956 18.337 19.000 0.489 0.000 0.835 58 A HN 0.470 nan 8.150 nan 0.000 0.445 59 F N 0.338 120.378 119.950 0.150 0.000 2.161 59 F HA -0.162 4.366 4.527 0.002 0.000 0.300 59 F C 2.807 178.598 175.800 -0.015 0.000 1.089 59 F CA 1.082 59.121 58.000 0.064 0.000 1.282 59 F CB -0.642 38.388 39.000 0.051 0.000 1.010 59 F HN 0.279 nan 8.300 nan 0.000 0.485 60 A N 0.380 123.237 122.820 0.060 0.000 1.849 60 A HA -0.213 4.108 4.320 0.002 0.000 0.217 60 A C 2.040 179.551 177.584 -0.122 0.000 1.202 60 A CA 2.033 53.979 52.037 -0.152 0.000 0.629 60 A CB -1.347 17.394 19.000 -0.433 0.000 0.834 60 A HN 0.279 nan 8.150 nan 0.000 0.447 61 F N 0.258 120.275 119.950 0.111 0.000 2.102 61 F HA 0.017 4.545 4.527 0.002 0.000 0.298 61 F C 2.767 178.599 175.800 0.054 0.000 1.105 61 F CA 0.679 58.762 58.000 0.138 0.000 1.239 61 F CB -1.430 37.710 39.000 0.233 0.000 0.991 61 F HN 0.263 nan 8.300 nan 0.000 0.474 62 G N -0.475 108.451 108.800 0.211 0.000 2.513 62 G HA2 -0.281 3.680 3.960 0.002 0.000 0.219 62 G HA3 -0.281 3.680 3.960 0.002 0.000 0.219 62 G C 1.893 176.797 174.900 0.007 0.000 1.160 62 G CA 1.436 46.573 45.100 0.062 0.000 0.767 62 G HN 0.383 nan 8.290 nan 0.000 0.571 63 S N 0.300 116.005 115.700 0.009 0.000 2.348 63 S HA -0.142 4.329 4.470 0.002 0.000 0.221 63 S C 2.570 177.116 174.600 -0.090 0.000 1.033 63 S CA 1.854 60.043 58.200 -0.017 0.000 1.010 63 S CB -0.726 62.480 63.200 0.010 0.000 0.891 63 S HN 0.503 nan 8.310 nan 0.000 0.442 64 T N 2.685 117.144 114.554 -0.160 0.000 2.653 64 T HA -0.183 4.168 4.350 0.002 0.000 0.268 64 T C 2.091 176.613 174.700 -0.296 0.000 1.035 64 T CA 1.432 63.318 62.100 -0.356 0.000 1.154 64 T CB -0.684 67.725 68.868 -0.765 0.000 0.862 64 T HN 0.485 nan 8.240 nan 0.000 0.441 65 A N 1.306 124.033 122.820 -0.155 0.000 1.851 65 A HA -0.057 4.264 4.320 0.002 0.000 0.216 65 A C 2.344 179.820 177.584 -0.181 0.000 1.195 65 A CA 1.514 53.484 52.037 -0.111 0.000 0.622 65 A CB -0.915 18.060 19.000 -0.043 0.000 0.831 65 A HN 0.522 nan 8.150 nan 0.000 0.444 66 I N -0.198 120.298 120.570 -0.123 0.000 2.208 66 I HA -0.285 3.886 4.170 0.002 0.000 0.245 66 I C 2.426 178.516 176.117 -0.046 0.000 1.097 66 I CA 1.154 62.403 61.300 -0.084 0.000 1.363 66 I CB -0.379 37.606 38.000 -0.025 0.000 1.051 66 I HN 0.325 nan 8.210 nan 0.000 0.413 67 L N 0.369 121.556 121.223 -0.060 0.000 2.017 67 L HA -0.232 4.109 4.340 0.002 0.000 0.208 67 L C 2.568 179.406 176.870 -0.054 0.000 1.073 67 L CA 1.589 56.414 54.840 -0.026 0.000 0.745 67 L CB -0.499 41.489 42.059 -0.118 0.000 0.894 67 L HN 0.226 nan 8.230 nan 0.000 0.432 68 I N -0.057 120.419 120.570 -0.156 0.000 2.264 68 I HA -0.339 3.832 4.170 0.002 0.000 0.248 68 I C 2.411 178.458 176.117 -0.117 0.000 1.111 68 I CA 1.537 62.728 61.300 -0.183 0.000 1.382 68 I CB -0.243 37.704 38.000 -0.089 0.000 1.060 68 I HN 0.217 nan 8.210 nan 0.000 0.418 69 I N 0.411 120.909 120.570 -0.120 0.000 2.133 69 I HA -0.288 3.883 4.170 0.002 0.000 0.238 69 I C 2.510 178.659 176.117 0.053 0.000 1.074 69 I CA 1.436 62.683 61.300 -0.088 0.000 1.342 69 I CB -0.466 37.417 38.000 -0.194 0.000 1.053 69 I HN 0.150 nan 8.210 nan 0.000 0.404 70 L N -0.149 121.151 121.223 0.129 0.000 2.013 70 L HA -0.266 4.075 4.340 0.002 0.000 0.212 70 L C 2.668 179.663 176.870 0.208 0.000 1.073 70 L CA 1.629 56.623 54.840 0.256 0.000 0.753 70 L CB -0.721 41.496 42.059 0.264 0.000 0.890 70 L HN 0.124 nan 8.230 nan 0.000 0.432 71 F N 0.592 120.531 119.950 -0.019 0.000 2.154 71 F HA -0.260 4.268 4.527 0.002 0.000 0.301 71 F C 2.574 178.328 175.800 -0.076 0.000 1.087 71 F CA 1.565 59.544 58.000 -0.036 0.000 1.274 71 F CB -0.484 38.438 39.000 -0.130 0.000 1.009 71 F HN 0.175 nan 8.300 nan 0.000 0.485 72 N N -0.308 118.433 118.700 0.067 0.000 2.216 72 N HA -0.131 4.610 4.740 0.002 0.000 0.183 72 N C 1.905 177.435 175.510 0.034 0.000 1.017 72 N CA 1.359 54.414 53.050 0.007 0.000 0.861 72 N CB -0.211 38.286 38.487 0.016 0.000 0.986 72 N HN 0.321 nan 8.380 nan 0.000 0.428 73 M N 0.647 120.307 119.600 0.100 0.000 2.099 73 M HA -0.071 4.410 4.480 0.002 0.000 0.262 73 M C 2.454 178.856 176.300 0.170 0.000 1.067 73 M CA 1.295 56.687 55.300 0.153 0.000 1.124 73 M CB -0.432 32.310 32.600 0.238 0.000 1.353 73 M HN 0.062 nan 8.290 nan 0.000 0.410 74 A N 0.885 123.794 122.820 0.148 0.000 1.892 74 A HA -0.149 4.172 4.320 0.002 0.000 0.218 74 A C 2.421 179.532 177.584 -0.789 0.000 1.188 74 A CA 2.285 54.202 52.037 -0.201 0.000 0.631 74 A CB -1.113 17.625 19.000 -0.437 0.000 0.822 74 A HN 0.533 nan 8.150 nan 0.000 0.447 75 A N -0.827 121.468 122.820 -0.876 0.000 2.024 75 A HA -0.189 4.132 4.320 0.002 0.000 0.220 75 A C 1.949 179.324 177.584 -0.348 0.000 1.164 75 A CA 1.703 53.208 52.037 -0.887 0.000 0.643 75 A CB -0.488 18.345 19.000 -0.277 0.000 0.806 75 A HN 0.671 nan 8.150 nan 0.000 0.451 76 E N -0.393 119.724 120.200 -0.139 0.000 2.072 76 E HA -0.115 4.236 4.350 0.002 0.000 0.191 76 E C 1.561 178.183 176.600 0.037 0.000 0.985 76 E CA 1.588 57.999 56.400 0.018 0.000 0.801 76 E CB -0.108 29.647 29.700 0.091 0.000 0.750 76 E HN 0.604 nan 8.360 nan 0.000 0.452 77 V N -1.901 118.026 119.914 0.021 0.000 3.499 77 V HA 0.081 4.202 4.120 0.002 0.000 0.308 77 V C 0.611 176.771 176.094 0.111 0.000 1.319 77 V CA 0.272 62.626 62.300 0.090 0.000 1.194 77 V CB -0.505 31.418 31.823 0.166 0.000 1.072 77 V HN 0.390 nan 8.190 nan 0.000 0.426 78 H N 0.440 119.431 119.070 -0.131 0.000 2.820 78 H HA -0.280 4.277 4.556 0.002 0.000 0.295 78 H C 0.429 175.807 175.328 0.084 0.000 1.187 78 H CA 1.026 57.047 56.048 -0.044 0.000 1.144 78 H CB -1.340 28.462 29.762 0.066 0.000 1.354 78 H HN 0.723 nan 8.280 nan 0.000 0.395 79 F N -1.575 118.384 119.950 0.015 0.000 2.953 79 F HA -0.244 4.284 4.527 0.002 0.000 0.292 79 F C 0.947 176.751 175.800 0.006 0.000 0.747 79 F CA 1.380 59.341 58.000 -0.065 0.000 1.222 79 F CB -1.348 37.546 39.000 -0.177 0.000 1.457 79 F HN 0.372 nan 8.300 nan 0.000 0.383 80 D N 1.730 122.251 120.400 0.201 0.000 2.383 80 D HA 0.142 4.783 4.640 0.002 0.000 0.245 80 D C -1.319 175.085 176.300 0.173 0.000 1.263 80 D CA -1.573 52.532 54.000 0.176 0.000 0.936 80 D CB 0.989 41.889 40.800 0.166 0.000 1.053 80 D HN -0.005 nan 8.370 nan 0.000 0.507 81 P HA -0.222 nan 4.420 nan 0.000 0.220 81 P C 1.471 178.894 177.300 0.205 0.000 1.155 81 P CA 0.660 63.834 63.100 0.123 0.000 0.880 81 P CB 0.279 32.000 31.700 0.034 0.000 0.790 82 L N -0.985 120.331 121.223 0.155 0.000 2.072 82 L HA -0.123 4.218 4.340 0.002 0.000 0.205 82 L C 2.195 179.196 176.870 0.219 0.000 1.079 82 L CA 1.907 56.846 54.840 0.164 0.000 0.752 82 L CB -1.220 40.896 42.059 0.096 0.000 0.906 82 L HN -0.111 nan 8.230 nan 0.000 0.436 83 Q N -1.348 118.565 119.800 0.190 0.000 2.167 83 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 83 Q C 2.187 178.320 176.000 0.222 0.000 0.970 83 Q CA 1.518 57.419 55.803 0.164 0.000 0.855 83 Q CB -0.636 28.177 28.738 0.124 0.000 0.911 83 Q HN 0.537 nan 8.270 nan 0.000 0.438 84 F N 0.396 120.436 119.950 0.150 0.000 2.095 84 F HA -0.240 4.288 4.527 0.002 0.000 0.298 84 F C 1.997 177.962 175.800 0.275 0.000 1.104 84 F CA 1.257 59.371 58.000 0.191 0.000 1.232 84 F CB -0.314 38.778 39.000 0.154 0.000 0.987 84 F HN 0.056 nan 8.300 nan 0.000 0.475 85 F N 1.008 121.097 119.950 0.231 0.000 2.259 85 F HA -0.033 4.495 4.527 0.002 0.000 0.298 85 F C 2.643 178.470 175.800 0.045 0.000 1.088 85 F CA 1.529 59.584 58.000 0.091 0.000 1.358 85 F CB -0.499 38.567 39.000 0.109 0.000 1.040 85 F HN -0.104 nan 8.300 nan 0.000 0.505 86 R N 0.252 120.843 120.500 0.153 0.000 2.062 86 R HA -0.085 4.256 4.340 0.002 0.000 0.226 86 R C 1.485 177.789 176.300 0.006 0.000 1.125 86 R CA 1.584 57.709 56.100 0.042 0.000 0.966 86 R CB -0.305 30.034 30.300 0.065 0.000 0.861 86 R HN 0.350 nan 8.270 nan 0.000 0.433 87 Q N -0.176 119.654 119.800 0.049 0.000 2.280 87 Q HA 0.009 4.350 4.340 0.002 0.000 0.202 87 Q C 1.006 177.159 176.000 0.255 0.000 0.903 87 Q CA -0.300 55.577 55.803 0.123 0.000 0.948 87 Q CB 0.152 28.924 28.738 0.057 0.000 1.058 87 Q HN 0.210 nan 8.270 nan 0.000 0.493 88 F N 1.082 120.991 119.950 -0.068 0.000 2.032 88 F HA -0.337 4.191 4.527 0.002 0.000 0.297 88 F C 1.468 177.328 175.800 0.100 0.000 1.125 88 F CA 1.703 59.603 58.000 -0.167 0.000 1.202 88 F CB -0.235 38.601 39.000 -0.273 0.000 0.958 88 F HN 0.104 nan 8.300 nan 0.000 0.491 89 F N -0.311 119.511 119.950 -0.213 0.000 2.147 89 F HA -0.286 4.242 4.527 0.002 0.000 0.301 89 F C 2.365 177.895 175.800 -0.450 0.000 1.084 89 F CA 1.081 58.676 58.000 -0.674 0.000 1.268 89 F CB -1.481 36.764 39.000 -1.259 0.000 1.009 89 F HN 0.215 nan 8.300 nan 0.000 0.486 90 W N 0.159 121.554 121.300 0.159 0.000 2.800 90 W HA 0.129 4.790 4.660 0.002 0.000 0.249 90 W C 0.379 176.964 176.519 0.110 0.000 1.294 90 W CA 0.095 57.597 57.345 0.261 0.000 1.402 90 W CB -0.366 29.250 29.460 0.260 0.000 1.126 90 W HN -0.140 nan 8.180 nan 0.000 0.652 91 L N 0.254 121.555 121.223 0.131 0.000 2.375 91 L HA 0.695 5.036 4.340 0.002 0.000 0.271 91 L C 0.679 177.492 176.870 -0.095 0.000 1.107 91 L CA -0.032 54.825 54.840 0.027 0.000 0.806 91 L CB 0.692 42.702 42.059 -0.083 0.000 1.146 91 L HN -0.221 nan 8.230 nan 0.000 0.447 92 G N 1.717 110.479 108.800 -0.062 0.000 2.559 92 G HA2 0.488 4.449 3.960 0.002 0.000 0.291 92 G HA3 0.488 4.449 3.960 0.002 0.000 0.291 92 G C -2.310 172.452 174.900 -0.231 0.000 1.424 92 G CA -0.603 44.352 45.100 -0.242 0.000 0.786 92 G HN 0.309 nan 8.290 nan 0.000 0.485 93 L N 1.026 122.159 121.223 -0.151 0.000 2.295 93 L HA 0.691 5.032 4.340 0.002 0.000 0.281 93 L C -1.231 175.699 176.870 0.098 0.000 1.018 93 L CA -1.207 53.700 54.840 0.112 0.000 0.841 93 L CB 0.145 42.379 42.059 0.292 0.000 1.218 93 L HN 0.486 nan 8.230 nan 0.000 0.424 94 Y N 5.585 126.043 120.300 0.262 0.000 2.335 94 Y HA 0.556 5.107 4.550 0.002 0.000 0.323 94 Y C -1.888 173.955 175.900 -0.094 0.000 1.224 94 Y CA -1.948 56.193 58.100 0.067 0.000 1.241 94 Y CB 0.427 38.916 38.460 0.048 0.000 1.235 94 Y HN 0.549 nan 8.280 nan 0.000 0.492 95 P HA 0.086 nan 4.420 nan 0.000 0.277 95 P C -2.592 174.636 177.300 -0.120 0.000 1.276 95 P CA -1.304 61.349 63.100 -0.745 0.000 0.788 95 P CB -0.134 30.812 31.700 -1.256 0.000 1.114 96 P HA 0.001 nan 4.420 nan 0.000 0.264 96 P C 0.062 177.386 177.300 0.041 0.000 1.193 96 P CA 0.561 63.745 63.100 0.139 0.000 0.763 96 P CB 0.766 32.670 31.700 0.340 0.000 0.810 97 K N 1.951 122.366 120.400 0.025 0.000 2.137 97 K HA 0.086 4.407 4.320 0.002 0.000 0.202 97 K C 1.267 177.803 176.600 -0.107 0.000 1.052 97 K CA 0.564 56.829 56.287 -0.036 0.000 0.961 97 K CB 0.086 32.569 32.500 -0.027 0.000 0.741 97 K HN 0.552 nan 8.250 nan 0.000 0.452 98 A N 1.152 123.850 122.820 -0.202 0.000 2.257 98 A HA 0.194 4.515 4.320 0.002 0.000 0.289 98 A C -0.414 176.836 177.584 -0.556 0.000 1.095 98 A CA -0.266 51.534 52.037 -0.395 0.000 0.836 98 A CB 0.580 19.260 19.000 -0.533 0.000 1.111 98 A HN 0.060 nan 8.150 nan 0.000 0.497 99 Q N -0.428 119.081 119.800 -0.486 0.000 2.331 99 Q HA 0.500 4.841 4.340 0.002 0.000 0.257 99 Q C -1.622 174.148 176.000 -0.384 0.000 0.957 99 Q CA 0.444 56.049 55.803 -0.329 0.000 0.923 99 Q CB 0.404 29.044 28.738 -0.163 0.000 1.212 99 Q HN 0.593 nan 8.270 nan 0.000 0.443 100 Y N 2.531 122.863 120.300 0.055 0.000 2.626 100 Y HA 0.404 4.955 4.550 0.002 0.000 0.248 100 Y C 1.274 177.212 175.900 0.064 0.000 1.147 100 Y CA 0.047 58.188 58.100 0.067 0.000 1.219 100 Y CB 0.566 39.088 38.460 0.103 0.000 1.279 100 Y HN 0.867 nan 8.280 nan 0.000 0.541 101 G N 1.076 109.949 108.800 0.121 0.000 2.591 101 G HA2 -0.345 3.616 3.960 0.002 0.000 0.298 101 G HA3 -0.345 3.616 3.960 0.002 0.000 0.298 101 G C 0.927 175.835 174.900 0.012 0.000 1.195 101 G CA 0.651 45.770 45.100 0.032 0.000 0.989 101 G HN 0.068 nan 8.290 nan 0.000 0.551 102 M N 2.695 122.287 119.600 -0.014 0.000 2.428 102 M HA 0.242 4.723 4.480 0.002 0.000 0.239 102 M C 1.794 178.271 176.300 0.295 0.000 1.121 102 M CA 0.549 55.823 55.300 -0.042 0.000 1.019 102 M CB -0.669 31.865 32.600 -0.110 0.000 1.485 102 M HN 0.806 nan 8.290 nan 0.000 0.484 103 G N 1.320 110.269 108.800 0.249 0.000 2.414 103 G HA2 0.276 4.237 3.960 0.002 0.000 0.236 103 G HA3 0.276 4.237 3.960 0.002 0.000 0.236 103 G C -0.096 174.954 174.900 0.251 0.000 1.293 103 G CA -0.472 44.754 45.100 0.211 0.000 0.869 103 G HN 0.193 nan 8.290 nan 0.000 0.556 104 I N 4.171 124.807 120.570 0.111 0.000 2.683 104 I HA 0.121 4.292 4.170 0.002 0.000 0.286 104 I C -1.095 174.935 176.117 -0.146 0.000 1.175 104 I CA -1.130 60.155 61.300 -0.025 0.000 1.429 104 I CB 0.701 38.649 38.000 -0.086 0.000 1.371 104 I HN 0.349 nan 8.210 nan 0.000 0.569 105 P HA 0.407 nan 4.420 nan 0.000 0.281 105 P C -2.772 174.310 177.300 -0.365 0.000 1.264 105 P CA -1.989 60.873 63.100 -0.398 0.000 0.824 105 P CB 0.282 31.920 31.700 -0.103 0.000 1.092 106 P HA 0.118 nan 4.420 nan 0.000 0.267 106 P C 1.356 178.488 177.300 -0.280 0.000 1.200 106 P CA 0.070 62.981 63.100 -0.315 0.000 0.772 106 P CB 0.335 31.799 31.700 -0.393 0.000 0.855 107 L N 2.076 123.170 121.223 -0.215 0.000 2.043 107 L HA -0.239 4.102 4.340 0.002 0.000 0.212 107 L C 2.319 179.186 176.870 -0.005 0.000 1.075 107 L CA 1.589 56.213 54.840 -0.359 0.000 0.752 107 L CB -0.909 40.842 42.059 -0.514 0.000 0.891 107 L HN 0.660 nan 8.230 nan 0.000 0.432 108 H N -1.925 117.222 119.070 0.128 0.000 2.555 108 H HA -0.006 4.551 4.556 0.002 0.000 0.269 108 H C -0.123 175.345 175.328 0.234 0.000 0.988 108 H CA 0.712 56.911 56.048 0.253 0.000 1.178 108 H CB -0.221 29.665 29.762 0.205 0.000 1.373 108 H HN 0.274 nan 8.280 nan 0.000 0.588 109 D N -0.826 119.418 120.400 -0.261 0.000 2.735 109 D HA 0.296 4.937 4.640 0.002 0.000 0.291 109 D C 1.002 177.343 176.300 0.068 0.000 1.205 109 D CA 0.308 54.270 54.000 -0.062 0.000 0.777 109 D CB -0.102 40.629 40.800 -0.115 0.000 1.234 109 D HN 0.441 nan 8.370 nan 0.000 0.520 110 G N 0.498 109.391 108.800 0.154 0.000 2.313 110 G HA2 -0.263 3.698 3.960 0.002 0.000 0.215 110 G HA3 -0.263 3.698 3.960 0.002 0.000 0.215 110 G C 1.350 176.352 174.900 0.170 0.000 1.023 110 G CA 0.225 45.451 45.100 0.210 0.000 0.626 110 G HN 0.636 nan 8.290 nan 0.000 0.503 111 G N 0.149 108.935 108.800 -0.024 0.000 2.491 111 G HA2 -0.138 3.823 3.960 0.002 0.000 0.218 111 G HA3 -0.138 3.823 3.960 0.002 0.000 0.218 111 G C 1.504 176.317 174.900 -0.145 0.000 1.180 111 G CA 1.633 46.617 45.100 -0.194 0.000 0.774 111 G HN 0.591 nan 8.290 nan 0.000 0.562 112 W N -0.660 120.695 121.300 0.092 0.000 2.358 112 W HA 0.037 4.698 4.660 0.002 0.000 0.303 112 W C 2.354 178.920 176.519 0.079 0.000 1.208 112 W CA 0.305 57.698 57.345 0.081 0.000 1.274 112 W CB -0.423 29.105 29.460 0.112 0.000 1.138 112 W HN 0.334 nan 8.180 nan 0.000 0.515 113 W N 0.649 122.100 121.300 0.252 0.000 2.338 113 W HA -0.272 4.389 4.660 0.002 0.000 0.304 113 W C 2.213 178.818 176.519 0.144 0.000 1.212 113 W CA 1.812 59.300 57.345 0.238 0.000 1.264 113 W CB -0.876 28.718 29.460 0.223 0.000 1.142 113 W HN -0.136 nan 8.180 nan 0.000 0.512 114 L N 0.751 121.964 121.223 -0.017 0.000 2.012 114 L HA -0.207 4.134 4.340 0.002 0.000 0.210 114 L C 2.506 179.132 176.870 -0.407 0.000 1.073 114 L CA 2.319 56.908 54.840 -0.417 0.000 0.748 114 L CB -0.962 40.880 42.059 -0.361 0.000 0.891 114 L HN 0.108 nan 8.230 nan 0.000 0.431 115 M N -1.571 117.911 119.600 -0.198 0.000 2.099 115 M HA -0.186 4.295 4.480 0.002 0.000 0.262 115 M C 2.258 178.540 176.300 -0.029 0.000 1.067 115 M CA 1.753 56.996 55.300 -0.096 0.000 1.124 115 M CB -0.391 32.275 32.600 0.110 0.000 1.353 115 M HN 0.427 nan 8.290 nan 0.000 0.410 116 A N 0.331 123.108 122.820 -0.072 0.000 1.883 116 A HA -0.135 4.186 4.320 0.002 0.000 0.217 116 A C 2.274 179.697 177.584 -0.267 0.000 1.186 116 A CA 2.067 53.971 52.037 -0.220 0.000 0.624 116 A CB -1.653 16.990 19.000 -0.595 0.000 0.822 116 A HN 0.578 nan 8.150 nan 0.000 0.444 117 G N -0.502 108.092 108.800 -0.343 0.000 2.432 117 G HA2 -0.124 3.837 3.960 0.002 0.000 0.219 117 G HA3 -0.124 3.837 3.960 0.002 0.000 0.219 117 G C 1.461 176.208 174.900 -0.256 0.000 1.135 117 G CA 1.216 46.154 45.100 -0.270 0.000 0.767 117 G HN 0.497 nan 8.290 nan 0.000 0.550 118 L N -0.425 120.601 121.223 -0.328 0.000 2.027 118 L HA 0.191 4.532 4.340 0.002 0.000 0.206 118 L C 2.465 179.090 176.870 -0.408 0.000 1.074 118 L CA 1.537 56.136 54.840 -0.401 0.000 0.745 118 L CB -0.691 41.044 42.059 -0.541 0.000 0.898 118 L HN 0.174 nan 8.230 nan 0.000 0.433 119 F N -0.884 118.965 119.950 -0.168 0.000 2.186 119 F HA -0.165 4.363 4.527 0.002 0.000 0.299 119 F C 2.566 178.317 175.800 -0.081 0.000 1.090 119 F CA 1.676 59.608 58.000 -0.115 0.000 1.307 119 F CB -0.610 38.372 39.000 -0.030 0.000 1.019 119 F HN 0.141 nan 8.300 nan 0.000 0.489 120 M N -0.507 119.127 119.600 0.057 0.000 2.117 120 M HA -0.202 4.279 4.480 0.002 0.000 0.262 120 M C 1.995 178.302 176.300 0.012 0.000 1.065 120 M CA 1.850 57.173 55.300 0.039 0.000 1.114 120 M CB -0.433 32.189 32.600 0.038 0.000 1.361 120 M HN 0.066 nan 8.290 nan 0.000 0.408 121 T N 1.766 116.283 114.554 -0.061 0.000 2.674 121 T HA -0.137 4.214 4.350 0.002 0.000 0.265 121 T C 1.765 176.411 174.700 -0.089 0.000 1.039 121 T CA 1.672 63.720 62.100 -0.087 0.000 1.150 121 T CB -0.435 68.347 68.868 -0.143 0.000 0.864 121 T HN 0.399 nan 8.240 nan 0.000 0.427 122 L N 0.908 122.013 121.223 -0.196 0.000 2.042 122 L HA -0.131 4.210 4.340 0.002 0.000 0.210 122 L C 2.885 179.732 176.870 -0.039 0.000 1.076 122 L CA 1.247 55.897 54.840 -0.316 0.000 0.749 122 L CB -0.686 40.848 42.059 -0.875 0.000 0.893 122 L HN 0.295 nan 8.230 nan 0.000 0.432 123 S N 0.228 116.004 115.700 0.126 0.000 2.359 123 S HA -0.172 4.299 4.470 0.002 0.000 0.224 123 S C 2.017 176.791 174.600 0.291 0.000 1.035 123 S CA 1.286 59.679 58.200 0.322 0.000 1.018 123 S CB -0.230 63.112 63.200 0.237 0.000 0.876 123 S HN 0.319 nan 8.310 nan 0.000 0.448 124 L N 0.731 122.074 121.223 0.201 0.000 2.046 124 L HA -0.001 4.340 4.340 0.002 0.000 0.208 124 L C 2.901 179.967 176.870 0.326 0.000 1.077 124 L CA 1.235 56.234 54.840 0.264 0.000 0.747 124 L CB -1.217 40.918 42.059 0.126 0.000 0.896 124 L HN 0.504 nan 8.230 nan 0.000 0.432 125 G N -0.673 108.246 108.800 0.197 0.000 2.421 125 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 125 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 125 G C 1.733 176.845 174.900 0.353 0.000 1.171 125 G CA 0.969 46.190 45.100 0.201 0.000 0.775 125 G HN 0.352 nan 8.290 nan 0.000 0.543 126 S N -0.544 115.374 115.700 0.363 0.000 2.356 126 S HA -0.126 4.345 4.470 0.002 0.000 0.223 126 S C 1.819 176.672 174.600 0.421 0.000 1.032 126 S CA 0.977 59.416 58.200 0.398 0.000 1.005 126 S CB -0.438 63.043 63.200 0.469 0.000 0.867 126 S HN 0.612 nan 8.310 nan 0.000 0.449 127 W N 0.488 121.972 121.300 0.306 0.000 2.392 127 W HA -0.151 4.510 4.660 0.001 0.000 0.279 127 W C 1.833 178.595 176.519 0.406 0.000 1.225 127 W CA 0.845 58.365 57.345 0.293 0.000 1.233 127 W CB -0.368 29.246 29.460 0.257 0.000 1.122 127 W HN 0.473 nan 8.180 nan 0.000 0.561 128 W N 1.228 122.835 121.300 0.511 0.000 2.381 128 W HA -0.206 4.455 4.660 0.002 0.000 0.301 128 W C 2.210 178.847 176.519 0.197 0.000 1.205 128 W CA 1.876 59.482 57.345 0.434 0.000 1.285 128 W CB -0.730 28.800 29.460 0.116 0.000 1.133 128 W HN -0.319 nan 8.180 nan 0.000 0.521 129 I N 0.919 121.659 120.570 0.283 0.000 2.208 129 I HA -0.298 3.873 4.170 0.002 0.000 0.245 129 I C 2.504 178.595 176.117 -0.043 0.000 1.097 129 I CA 1.944 63.327 61.300 0.139 0.000 1.363 129 I CB -1.711 36.437 38.000 0.246 0.000 1.051 129 I HN 0.149 nan 8.210 nan 0.000 0.413 130 R N 1.210 121.643 120.500 -0.112 0.000 2.070 130 R HA -0.142 4.199 4.340 0.002 0.000 0.233 130 R C 2.340 178.396 176.300 -0.406 0.000 1.137 130 R CA 1.802 57.727 56.100 -0.290 0.000 0.945 130 R CB -0.209 29.735 30.300 -0.593 0.000 0.845 130 R HN 0.176 nan 8.270 nan 0.000 0.430 131 V N 0.527 120.153 119.914 -0.480 0.000 2.490 131 V HA -0.247 3.874 4.120 0.002 0.000 0.250 131 V C 2.012 177.867 176.094 -0.398 0.000 1.061 131 V CA 1.851 63.901 62.300 -0.417 0.000 1.064 131 V CB -0.775 30.860 31.823 -0.314 0.000 0.670 131 V HN 0.407 nan 8.190 nan 0.000 0.461 132 Y N 1.361 121.257 120.300 -0.675 0.000 2.114 132 Y HA -0.171 4.380 4.550 0.002 0.000 0.284 132 Y C 2.811 178.498 175.900 -0.356 0.000 1.119 132 Y CA 1.747 59.440 58.100 -0.679 0.000 1.108 132 Y CB -0.504 37.297 38.460 -1.098 0.000 0.995 132 Y HN 0.186 nan 8.280 nan 0.000 0.491 133 S N 1.047 116.629 115.700 -0.196 0.000 2.369 133 S HA -0.259 4.212 4.470 0.002 0.000 0.225 133 S C 1.980 176.384 174.600 -0.327 0.000 1.043 133 S CA 1.522 59.673 58.200 -0.082 0.000 1.074 133 S CB -0.448 62.856 63.200 0.174 0.000 0.962 133 S HN 0.362 nan 8.310 nan 0.000 0.433 134 R N 1.412 121.662 120.500 -0.418 0.000 2.133 134 R HA -0.103 4.238 4.340 0.002 0.000 0.247 134 R C 2.453 178.476 176.300 -0.461 0.000 1.151 134 R CA 1.523 57.298 56.100 -0.541 0.000 0.971 134 R CB -1.355 28.659 30.300 -0.477 0.000 0.866 134 R HN 0.511 nan 8.270 nan 0.000 0.447 135 A N 1.189 123.769 122.820 -0.399 0.000 1.858 135 A HA -0.145 4.176 4.320 0.002 0.000 0.216 135 A C 2.265 179.651 177.584 -0.331 0.000 1.190 135 A CA 1.157 52.992 52.037 -0.336 0.000 0.617 135 A CB -0.309 18.494 19.000 -0.329 0.000 0.827 135 A HN 0.163 nan 8.150 nan 0.000 0.443 136 R N -0.484 119.788 120.500 -0.380 0.000 2.070 136 R HA -0.110 4.231 4.340 0.002 0.000 0.233 136 R C 2.530 178.680 176.300 -0.250 0.000 1.137 136 R CA 1.402 57.354 56.100 -0.247 0.000 0.945 136 R CB -1.073 29.134 30.300 -0.154 0.000 0.845 136 R HN 0.513 nan 8.270 nan 0.000 0.430 137 A N 1.620 124.122 122.820 -0.530 0.000 1.927 137 A HA -0.151 4.170 4.320 0.002 0.000 0.220 137 A C 2.158 179.443 177.584 -0.498 0.000 1.185 137 A CA 1.446 52.943 52.037 -0.900 0.000 0.639 137 A CB -0.642 17.401 19.000 -1.595 0.000 0.820 137 A HN 0.237 nan 8.150 nan 0.000 0.451 138 L N -0.954 120.024 121.223 -0.408 0.000 2.612 138 L HA 0.197 4.538 4.340 0.002 0.000 0.230 138 L C 1.395 178.150 176.870 -0.192 0.000 1.140 138 L CA 0.341 55.014 54.840 -0.278 0.000 0.896 138 L CB -0.701 41.203 42.059 -0.259 0.000 1.065 138 L HN 0.614 nan 8.230 nan 0.000 0.447 139 G N 1.350 110.044 108.800 -0.176 0.000 2.298 139 G HA2 -0.262 3.699 3.960 0.002 0.000 0.287 139 G HA3 -0.262 3.699 3.960 0.002 0.000 0.287 139 G C -0.245 174.592 174.900 -0.106 0.000 1.075 139 G CA 0.070 45.102 45.100 -0.113 0.000 0.960 139 G HN 0.275 nan 8.290 nan 0.000 0.502 140 L N -0.613 120.533 121.223 -0.129 0.000 2.323 140 L HA 0.807 5.148 4.340 0.002 0.000 0.265 140 L C 1.243 178.070 176.870 -0.072 0.000 1.012 140 L CA -0.878 53.898 54.840 -0.107 0.000 0.820 140 L CB 1.749 43.728 42.059 -0.132 0.000 1.334 140 L HN 0.258 nan 8.230 nan 0.000 0.427 141 G N -0.785 108.013 108.800 -0.004 0.000 2.544 141 G HA2 0.279 4.240 3.960 0.002 0.000 0.242 141 G HA3 0.279 4.240 3.960 0.002 0.000 0.242 141 G C 0.641 175.640 174.900 0.165 0.000 1.247 141 G CA -0.021 45.168 45.100 0.148 0.000 0.840 141 G HN 0.707 nan 8.290 nan 0.000 0.578 142 T N -1.117 113.515 114.554 0.131 0.000 3.393 142 T HA 0.116 4.467 4.350 0.002 0.000 0.248 142 T C 1.295 176.073 174.700 0.130 0.000 0.992 142 T CA -0.022 62.100 62.100 0.037 0.000 0.929 142 T CB -0.370 68.519 68.868 0.035 0.000 1.065 142 T HN 0.538 nan 8.240 nan 0.000 0.597 143 H N 1.556 120.678 119.070 0.088 0.000 2.289 143 H HA 0.030 4.587 4.556 0.002 0.000 0.296 143 H C 2.003 177.569 175.328 0.397 0.000 1.091 143 H CA 1.894 58.033 56.048 0.151 0.000 1.274 143 H CB -0.425 29.225 29.762 -0.186 0.000 1.364 143 H HN 0.382 nan 8.280 nan 0.000 0.490 144 I N 0.230 121.023 120.570 0.370 0.000 2.163 144 I HA -0.320 3.851 4.170 0.002 0.000 0.243 144 I C 2.656 178.960 176.117 0.312 0.000 1.085 144 I CA 1.112 62.615 61.300 0.340 0.000 1.347 144 I CB -0.488 37.605 38.000 0.155 0.000 1.044 144 I HN 0.334 nan 8.210 nan 0.000 0.408 145 A N 0.270 123.142 122.820 0.087 0.000 1.948 145 A HA -0.254 4.067 4.320 0.002 0.000 0.220 145 A C 2.028 179.755 177.584 0.240 0.000 1.177 145 A CA 1.719 53.721 52.037 -0.058 0.000 0.636 145 A CB -1.168 17.532 19.000 -0.500 0.000 0.815 145 A HN 0.585 nan 8.150 nan 0.000 0.449 146 W N -0.509 121.138 121.300 0.578 0.000 2.381 146 W HA -0.103 4.558 4.660 0.001 0.000 0.301 146 W C 2.352 179.121 176.519 0.418 0.000 1.205 146 W CA 1.007 58.666 57.345 0.522 0.000 1.285 146 W CB -0.324 29.444 29.460 0.513 0.000 1.133 146 W HN 0.538 nan 8.180 nan 0.000 0.521 147 N N -0.101 118.979 118.700 0.632 0.000 2.120 147 N HA -0.259 4.482 4.740 0.002 0.000 0.188 147 N C 1.812 177.547 175.510 0.376 0.000 1.024 147 N CA 1.456 54.679 53.050 0.289 0.000 0.852 147 N CB -0.463 38.156 38.487 0.220 0.000 1.003 147 N HN -0.024 nan 8.380 nan 0.000 0.424 148 F N 1.396 121.534 119.950 0.312 0.000 2.216 148 F HA 0.096 4.625 4.527 0.002 0.000 0.300 148 F C 2.087 178.122 175.800 0.392 0.000 1.085 148 F CA 0.991 59.189 58.000 0.329 0.000 1.326 148 F CB -0.797 38.404 39.000 0.335 0.000 1.027 148 F HN 0.110 nan 8.300 nan 0.000 0.497 149 A N 0.402 123.435 122.820 0.355 0.000 1.933 149 A HA 0.001 4.322 4.320 0.002 0.000 0.218 149 A C 2.496 180.141 177.584 0.102 0.000 1.175 149 A CA 1.698 53.787 52.037 0.086 0.000 0.628 149 A CB -1.479 17.678 19.000 0.262 0.000 0.814 149 A HN 0.448 nan 8.150 nan 0.000 0.444 150 A N -0.032 122.901 122.820 0.189 0.000 1.902 150 A HA 0.137 4.458 4.320 0.002 0.000 0.217 150 A C 2.514 180.231 177.584 0.222 0.000 1.181 150 A CA 2.154 54.294 52.037 0.172 0.000 0.623 150 A CB -1.039 18.006 19.000 0.075 0.000 0.818 150 A HN 1.050 nan 8.150 nan 0.000 0.443 151 A N -0.012 122.926 122.820 0.196 0.000 1.877 151 A HA -0.093 4.228 4.320 0.002 0.000 0.216 151 A C 2.117 179.794 177.584 0.155 0.000 1.186 151 A CA 1.571 53.748 52.037 0.233 0.000 0.620 151 A CB -0.634 18.557 19.000 0.318 0.000 0.822 151 A HN 0.510 nan 8.150 nan 0.000 0.443 152 I N -1.955 118.601 120.570 -0.023 0.000 2.286 152 I HA -0.212 3.959 4.170 0.002 0.000 0.248 152 I C 2.336 178.447 176.117 -0.011 0.000 1.115 152 I CA 1.349 62.587 61.300 -0.102 0.000 1.392 152 I CB -0.362 37.456 38.000 -0.302 0.000 1.065 152 I HN 0.410 nan 8.210 nan 0.000 0.418 153 F N 1.512 121.424 119.950 -0.064 0.000 2.102 153 F HA -0.302 4.226 4.527 0.002 0.000 0.298 153 F C 2.273 178.098 175.800 0.042 0.000 1.105 153 F CA 1.494 59.479 58.000 -0.026 0.000 1.239 153 F CB -0.562 38.434 39.000 -0.006 0.000 0.991 153 F HN 0.029 nan 8.300 nan 0.000 0.474 154 F N 0.385 120.293 119.950 -0.071 0.000 2.134 154 F HA -0.170 4.358 4.527 0.002 0.000 0.299 154 F C 2.148 177.845 175.800 -0.172 0.000 1.097 154 F CA 1.701 59.622 58.000 -0.131 0.000 1.264 154 F CB -1.089 37.911 39.000 0.000 0.000 1.001 154 F HN -0.149 nan 8.300 nan 0.000 0.479 155 V N 0.960 120.667 119.914 -0.345 0.000 2.332 155 V HA -0.325 3.796 4.120 0.002 0.000 0.248 155 V C 2.616 178.470 176.094 -0.401 0.000 1.055 155 V CA 2.057 64.097 62.300 -0.433 0.000 1.038 155 V CB -0.817 30.889 31.823 -0.195 0.000 0.651 155 V HN 0.392 nan 8.190 nan 0.000 0.450 156 L N -1.044 119.982 121.223 -0.327 0.000 2.079 156 L HA -0.233 4.108 4.340 0.002 0.000 0.210 156 L C 2.659 179.328 176.870 -0.335 0.000 1.081 156 L CA 1.508 56.172 54.840 -0.293 0.000 0.752 156 L CB -0.803 41.090 42.059 -0.276 0.000 0.896 156 L HN 0.405 nan 8.230 nan 0.000 0.433 157 C N 0.464 119.476 119.300 -0.479 0.000 2.442 157 C HA -0.176 4.285 4.460 0.002 0.000 0.279 157 C C 2.664 177.515 174.990 -0.232 0.000 1.237 157 C CA 1.094 59.895 59.018 -0.362 0.000 1.722 157 C CB -0.685 26.858 27.740 -0.328 0.000 2.056 157 C HN 0.600 nan 8.230 nan 0.000 0.469 158 I N -0.134 120.183 120.570 -0.421 0.000 2.928 158 I HA 0.129 4.300 4.170 0.002 0.000 0.266 158 I C 2.209 178.159 176.117 -0.278 0.000 1.234 158 I CA 1.679 62.752 61.300 -0.378 0.000 1.483 158 I CB -0.972 36.639 38.000 -0.649 0.000 1.097 158 I HN 0.276 nan 8.210 nan 0.000 0.455 159 G N 1.238 109.893 108.800 -0.243 0.000 2.408 159 G HA2 -0.146 3.815 3.960 0.002 0.000 0.213 159 G HA3 -0.146 3.815 3.960 0.002 0.000 0.213 159 G C 1.495 176.501 174.900 0.176 0.000 1.177 159 G CA 1.157 46.210 45.100 -0.077 0.000 0.802 159 G HN 0.688 nan 8.290 nan 0.000 0.533 160 C N -2.377 116.994 119.300 0.118 0.000 4.498 160 C HA 0.482 4.943 4.460 0.002 0.000 0.505 160 C C 2.354 177.374 174.990 0.051 0.000 1.553 160 C CA -0.190 58.980 59.018 0.252 0.000 2.306 160 C CB -0.654 27.319 27.740 0.388 0.000 3.422 160 C HN 0.230 nan 8.230 nan 0.000 0.612 161 I N 2.184 122.741 120.570 -0.022 0.000 2.142 161 I HA -0.181 3.990 4.170 0.002 0.000 0.240 161 I C 2.878 178.964 176.117 -0.053 0.000 1.078 161 I CA 2.632 63.893 61.300 -0.064 0.000 1.343 161 I CB -0.676 37.251 38.000 -0.121 0.000 1.046 161 I HN 0.547 nan 8.210 nan 0.000 0.405 162 H N 1.860 120.886 119.070 -0.073 0.000 2.289 162 H HA -0.140 4.417 4.556 0.002 0.000 0.296 162 H C -0.783 174.523 175.328 -0.038 0.000 1.091 162 H CA 2.113 58.145 56.048 -0.026 0.000 1.274 162 H CB -1.368 28.439 29.762 0.076 0.000 1.364 162 H HN 0.084 nan 8.280 nan 0.000 0.490 163 P HA -0.137 nan 4.420 nan 0.000 0.216 163 P C 1.470 178.484 177.300 -0.477 0.000 1.150 163 P CA 2.356 65.287 63.100 -0.282 0.000 0.843 163 P CB -0.071 31.591 31.700 -0.064 0.000 0.787 164 T N -0.384 113.913 114.554 -0.429 0.000 2.674 164 T HA -0.103 4.248 4.350 0.002 0.000 0.265 164 T C 1.740 176.255 174.700 -0.308 0.000 1.039 164 T CA 1.079 62.933 62.100 -0.410 0.000 1.150 164 T CB -0.997 67.718 68.868 -0.255 0.000 0.864 164 T HN 0.030 nan 8.240 nan 0.000 0.427 165 L N 1.356 122.419 121.223 -0.266 0.000 1.971 165 L HA -0.140 4.201 4.340 0.002 0.000 0.215 165 L C 2.764 179.467 176.870 -0.278 0.000 1.072 165 L CA 1.598 56.290 54.840 -0.246 0.000 0.758 165 L CB -0.992 40.925 42.059 -0.236 0.000 0.889 165 L HN 0.278 nan 8.230 nan 0.000 0.433 166 V N -2.572 117.126 119.914 -0.360 0.000 3.217 166 V HA 0.226 4.347 4.120 0.002 0.000 0.264 166 V C 1.300 177.253 176.094 -0.235 0.000 1.135 166 V CA 0.595 62.725 62.300 -0.284 0.000 1.142 166 V CB -0.815 30.835 31.823 -0.287 0.000 0.754 166 V HN 0.646 nan 8.190 nan 0.000 0.484 167 G N -0.148 108.480 108.800 -0.287 0.000 2.212 167 G HA2 -0.177 3.784 3.960 0.002 0.000 0.255 167 G HA3 -0.177 3.784 3.960 0.002 0.000 0.255 167 G C 0.076 174.808 174.900 -0.280 0.000 1.062 167 G CA 0.476 45.411 45.100 -0.275 0.000 0.815 167 G HN 1.496 nan 8.290 nan 0.000 0.497 168 S N -1.633 113.863 115.700 -0.341 0.000 2.652 168 S HA 0.450 4.921 4.470 0.002 0.000 0.273 168 S C 0.760 175.245 174.600 -0.192 0.000 1.172 168 S CA 0.039 58.100 58.200 -0.232 0.000 1.009 168 S CB 0.440 63.583 63.200 -0.096 0.000 1.094 168 S HN 0.385 nan 8.310 nan 0.000 0.471 169 W N 2.808 124.143 121.300 0.058 0.000 2.392 169 W HA -0.104 4.557 4.660 0.002 0.000 0.279 169 W C 2.612 179.084 176.519 -0.079 0.000 1.225 169 W CA 1.001 58.379 57.345 0.055 0.000 1.233 169 W CB -0.153 29.387 29.460 0.134 0.000 1.122 169 W HN 0.880 nan 8.180 nan 0.000 0.561 170 S N 0.218 116.010 115.700 0.154 0.000 2.462 170 S HA -0.227 4.244 4.470 0.002 0.000 0.243 170 S C 1.409 176.060 174.600 0.085 0.000 1.003 170 S CA 1.447 59.675 58.200 0.047 0.000 0.970 170 S CB -0.383 62.830 63.200 0.022 0.000 0.762 170 S HN 0.337 nan 8.310 nan 0.000 0.510 171 E N 1.577 121.882 120.200 0.176 0.000 2.358 171 E HA 0.122 4.473 4.350 0.002 0.000 0.195 171 E C 1.373 178.243 176.600 0.451 0.000 1.010 171 E CA 0.450 57.092 56.400 0.403 0.000 0.856 171 E CB -0.623 29.387 29.700 0.517 0.000 0.795 171 E HN 0.666 nan 8.360 nan 0.000 0.504 172 G N 1.428 110.311 108.800 0.139 0.000 2.690 172 G HA2 0.110 4.071 3.960 0.002 0.000 0.239 172 G HA3 0.110 4.071 3.960 0.002 0.000 0.239 172 G C 0.142 174.835 174.900 -0.345 0.000 1.233 172 G CA -0.438 44.646 45.100 -0.027 0.000 0.847 172 G HN -0.027 nan 8.290 nan 0.000 0.588 173 V N 3.935 123.506 119.914 -0.572 0.000 2.432 173 V HA 0.239 4.360 4.120 0.002 0.000 0.271 173 V C -1.357 174.461 176.094 -0.459 0.000 1.046 173 V CA -1.172 60.502 62.300 -1.044 0.000 0.945 173 V CB 1.237 32.303 31.823 -1.260 0.000 0.992 173 V HN 0.671 nan 8.190 nan 0.000 0.471 174 P HA 0.239 nan 4.420 nan 0.000 0.274 174 P C -0.914 176.225 177.300 -0.268 0.000 1.231 174 P CA -0.346 62.631 63.100 -0.205 0.000 0.790 174 P CB 0.675 32.273 31.700 -0.169 0.000 0.951 175 F N 0.890 120.843 119.950 0.005 0.000 2.411 175 F HA 0.618 5.146 4.527 0.002 0.000 0.350 175 F C 1.364 177.034 175.800 -0.216 0.000 1.114 175 F CA 0.727 58.666 58.000 -0.102 0.000 1.135 175 F CB 1.074 40.034 39.000 -0.067 0.000 1.120 175 F HN 0.555 nan 8.300 nan 0.000 0.495 176 G N 3.207 111.941 108.800 -0.110 0.000 2.368 176 G HA2 0.185 4.146 3.960 0.002 0.000 0.301 176 G HA3 0.185 4.146 3.960 0.002 0.000 0.301 176 G C -0.096 174.651 174.900 -0.255 0.000 1.640 176 G CA -1.012 43.952 45.100 -0.228 0.000 0.941 176 G HN 0.283 nan 8.290 nan 0.000 0.695 177 I N -0.132 120.167 120.570 -0.452 0.000 2.034 177 I HA -0.076 4.095 4.170 0.002 0.000 0.228 177 I C 2.578 178.615 176.117 -0.133 0.000 1.041 177 I CA 1.581 62.549 61.300 -0.553 0.000 1.321 177 I CB -1.350 35.870 38.000 -1.301 0.000 1.062 177 I HN 0.817 nan 8.210 nan 0.000 0.389 178 W N 1.152 122.273 121.300 -0.298 0.000 2.335 178 W HA -0.181 4.480 4.660 0.002 0.000 0.311 178 W C -0.020 176.458 176.519 -0.068 0.000 1.213 178 W CA 0.252 57.460 57.345 -0.227 0.000 1.274 178 W CB -2.013 27.205 29.460 -0.403 0.000 1.148 178 W HN 0.202 nan 8.180 nan 0.000 0.498 179 P HA -0.302 nan 4.420 nan 0.000 0.215 179 P C 1.450 178.872 177.300 0.203 0.000 1.163 179 P CA 2.493 65.719 63.100 0.211 0.000 0.894 179 P CB -0.567 31.144 31.700 0.019 0.000 0.791 180 H N -0.952 118.111 119.070 -0.012 0.000 2.491 180 H HA -0.008 4.549 4.556 0.002 0.000 0.290 180 H C 1.761 177.155 175.328 0.111 0.000 1.050 180 H CA 1.052 57.079 56.048 -0.036 0.000 1.309 180 H CB -1.097 28.571 29.762 -0.157 0.000 1.392 180 H HN 0.193 nan 8.280 nan 0.000 0.554 181 I N 0.829 121.299 120.570 -0.166 0.000 2.584 181 I HA -0.153 4.018 4.170 0.002 0.000 0.255 181 I C 1.536 177.658 176.117 0.009 0.000 1.145 181 I CA 0.703 61.895 61.300 -0.179 0.000 1.462 181 I CB -0.008 37.964 38.000 -0.047 0.000 1.102 181 I HN 0.061 nan 8.210 nan 0.000 0.433 182 D N 0.080 120.532 120.400 0.087 0.000 2.218 182 D HA -0.239 4.402 4.640 0.002 0.000 0.204 182 D C 1.633 177.999 176.300 0.110 0.000 0.976 182 D CA 0.907 54.953 54.000 0.076 0.000 0.853 182 D CB -0.244 40.627 40.800 0.119 0.000 0.939 182 D HN 0.449 nan 8.370 nan 0.000 0.481 183 W N 1.663 122.947 121.300 -0.026 0.000 2.363 183 W HA -0.137 4.524 4.660 0.002 0.000 0.296 183 W C 1.859 178.350 176.519 -0.047 0.000 1.212 183 W CA 1.044 58.376 57.345 -0.023 0.000 1.260 183 W CB -0.363 29.068 29.460 -0.048 0.000 1.131 183 W HN -0.095 nan 8.180 nan 0.000 0.530 184 L N -0.093 121.126 121.223 -0.007 0.000 2.043 184 L HA -0.287 4.054 4.340 0.002 0.000 0.212 184 L C 2.414 179.079 176.870 -0.342 0.000 1.075 184 L CA 1.984 56.656 54.840 -0.281 0.000 0.752 184 L CB -1.372 40.636 42.059 -0.085 0.000 0.891 184 L HN -0.034 nan 8.230 nan 0.000 0.432 185 T N -0.534 113.899 114.554 -0.203 0.000 2.851 185 T HA -0.017 4.334 4.350 0.002 0.000 0.262 185 T C 2.032 176.610 174.700 -0.203 0.000 1.043 185 T CA 1.043 63.037 62.100 -0.176 0.000 1.140 185 T CB -0.114 68.692 68.868 -0.104 0.000 0.872 185 T HN 0.413 nan 8.240 nan 0.000 0.446 186 A N 0.922 123.626 122.820 -0.194 0.000 1.908 186 A HA -0.056 4.265 4.320 0.002 0.000 0.218 186 A C 1.998 179.401 177.584 -0.303 0.000 1.181 186 A CA 1.371 53.291 52.037 -0.195 0.000 0.627 186 A CB -0.969 17.962 19.000 -0.115 0.000 0.818 186 A HN 0.467 nan 8.150 nan 0.000 0.445 187 F N 0.510 120.068 119.950 -0.653 0.000 2.113 187 F HA -0.125 4.403 4.527 0.002 0.000 0.297 187 F C 2.866 178.369 175.800 -0.495 0.000 1.103 187 F CA 1.827 59.387 58.000 -0.733 0.000 1.248 187 F CB -0.372 37.741 39.000 -1.479 0.000 0.999 187 F HN 0.249 nan 8.300 nan 0.000 0.475 188 S N 0.263 115.715 115.700 -0.413 0.000 2.368 188 S HA -0.182 4.289 4.470 0.002 0.000 0.225 188 S C 2.197 176.745 174.600 -0.088 0.000 1.030 188 S CA 1.642 59.693 58.200 -0.249 0.000 0.999 188 S CB -0.627 62.424 63.200 -0.249 0.000 0.844 188 S HN 0.418 nan 8.310 nan 0.000 0.459 189 I N 1.113 121.590 120.570 -0.156 0.000 2.226 189 I HA -0.177 3.994 4.170 0.002 0.000 0.245 189 I C 2.782 178.794 176.117 -0.175 0.000 1.100 189 I CA 1.573 62.802 61.300 -0.119 0.000 1.374 189 I CB -0.313 37.610 38.000 -0.127 0.000 1.057 189 I HN 0.292 nan 8.210 nan 0.000 0.413 190 R N 0.968 121.263 120.500 -0.342 0.000 2.096 190 R HA -0.186 4.155 4.340 0.002 0.000 0.235 190 R C 1.106 177.033 176.300 -0.622 0.000 1.127 190 R CA 1.770 57.537 56.100 -0.555 0.000 0.968 190 R CB -0.570 29.216 30.300 -0.856 0.000 0.861 190 R HN 0.320 nan 8.270 nan 0.000 0.440 191 Y N 0.068 120.288 120.300 -0.134 0.000 2.746 191 Y HA 0.370 4.921 4.550 0.002 0.000 0.312 191 Y C 0.797 176.824 175.900 0.211 0.000 1.117 191 Y CA -0.443 57.675 58.100 0.030 0.000 1.324 191 Y CB 0.225 38.760 38.460 0.125 0.000 1.173 191 Y HN 0.308 nan 8.280 nan 0.000 0.529 192 G N 1.980 110.900 108.800 0.201 0.000 2.359 192 G HA2 -0.356 3.605 3.960 0.002 0.000 0.298 192 G HA3 -0.356 3.605 3.960 0.002 0.000 0.298 192 G C -0.137 174.989 174.900 0.376 0.000 1.030 192 G CA 0.418 45.668 45.100 0.249 0.000 1.149 192 G HN 0.660 nan 8.290 nan 0.000 0.512 193 N N -2.034 116.858 118.700 0.321 0.000 2.407 193 N HA -0.180 4.561 4.740 0.002 0.000 0.284 193 N C 0.479 176.224 175.510 0.390 0.000 1.508 193 N CA 0.819 54.081 53.050 0.353 0.000 0.779 193 N CB -1.188 37.564 38.487 0.442 0.000 0.916 193 N HN 0.375 nan 8.380 nan 0.000 0.474 194 F N 3.154 123.041 119.950 -0.106 0.000 2.546 194 F HA -0.002 4.526 4.527 0.002 0.000 0.298 194 F C 1.551 177.038 175.800 -0.522 0.000 1.120 194 F CA 0.672 58.436 58.000 -0.393 0.000 1.456 194 F CB -0.230 38.378 39.000 -0.653 0.000 1.088 194 F HN 0.624 nan 8.300 nan 0.000 0.572 195 Y N -2.157 118.080 120.300 -0.105 0.000 2.421 195 Y HA -0.206 4.345 4.550 0.002 0.000 0.292 195 Y C 1.434 177.137 175.900 -0.328 0.000 1.136 195 Y CA 1.101 59.095 58.100 -0.177 0.000 1.255 195 Y CB -0.973 37.382 38.460 -0.176 0.000 0.991 195 Y HN 0.064 nan 8.280 nan 0.000 0.552 196 Y N -2.342 118.059 120.300 0.167 0.000 2.493 196 Y HA 0.186 4.737 4.550 0.002 0.000 0.275 196 Y C 0.631 176.555 175.900 0.040 0.000 1.183 196 Y CA -0.879 57.344 58.100 0.206 0.000 1.258 196 Y CB 0.138 38.842 38.460 0.408 0.000 1.108 196 Y HN -0.059 nan 8.280 nan 0.000 0.521 197 C N 2.821 121.903 119.300 -0.363 0.000 2.256 197 C HA 0.288 4.749 4.460 0.002 0.000 0.333 197 C C -1.009 173.599 174.990 -0.638 0.000 1.183 197 C CA -2.402 55.938 59.018 -1.129 0.000 1.692 197 C CB 0.183 26.732 27.740 -1.985 0.000 2.274 197 C HN 0.293 nan 8.230 nan 0.000 0.509 198 P HA -0.132 nan 4.420 nan 0.000 0.217 198 P C 1.447 178.349 177.300 -0.662 0.000 1.151 198 P CA 1.871 64.578 63.100 -0.656 0.000 0.849 198 P CB -0.039 31.146 31.700 -0.858 0.000 0.787 199 W N -1.860 119.323 121.300 -0.194 0.000 2.436 199 W HA -0.092 4.569 4.660 0.002 0.000 0.284 199 W C 2.394 178.858 176.519 -0.092 0.000 1.225 199 W CA 0.921 58.267 57.345 0.001 0.000 1.271 199 W CB -1.298 28.103 29.460 -0.098 0.000 1.114 199 W HN 0.246 nan 8.180 nan 0.000 0.559 200 H N 0.212 119.148 119.070 -0.224 0.000 2.290 200 H HA -0.131 4.426 4.556 0.002 0.000 0.298 200 H C 2.324 177.534 175.328 -0.197 0.000 1.087 200 H CA 2.217 58.138 56.048 -0.211 0.000 1.291 200 H CB -0.483 29.077 29.762 -0.336 0.000 1.369 200 H HN 0.059 nan 8.280 nan 0.000 0.492 201 G N 0.061 108.719 108.800 -0.236 0.000 2.469 201 G HA2 -0.278 3.683 3.960 0.002 0.000 0.219 201 G HA3 -0.278 3.683 3.960 0.002 0.000 0.219 201 G C 1.528 176.201 174.900 -0.378 0.000 1.150 201 G CA 0.806 45.700 45.100 -0.344 0.000 0.763 201 G HN 0.318 nan 8.290 nan 0.000 0.561 202 F N 1.242 120.988 119.950 -0.339 0.000 2.069 202 F HA -0.084 4.444 4.527 0.001 0.000 0.298 202 F C 3.146 178.802 175.800 -0.240 0.000 1.113 202 F CA 1.485 59.286 58.000 -0.331 0.000 1.214 202 F CB -0.845 38.014 39.000 -0.234 0.000 0.978 202 F HN 0.199 nan 8.300 nan 0.000 0.474 203 S N 0.214 115.949 115.700 0.058 0.000 2.365 203 S HA -0.201 4.270 4.470 0.002 0.000 0.225 203 S C 2.189 176.701 174.600 -0.147 0.000 1.039 203 S CA 1.603 59.797 58.200 -0.011 0.000 1.033 203 S CB -0.560 62.566 63.200 -0.124 0.000 0.887 203 S HN 0.304 nan 8.310 nan 0.000 0.447 204 I N 1.046 121.410 120.570 -0.344 0.000 2.226 204 I HA -0.114 4.057 4.170 0.002 0.000 0.245 204 I C 2.684 178.520 176.117 -0.468 0.000 1.100 204 I CA 1.109 62.098 61.300 -0.519 0.000 1.374 204 I CB -0.986 36.604 38.000 -0.684 0.000 1.057 204 I HN 0.438 nan 8.210 nan 0.000 0.413 205 G N 0.933 109.508 108.800 -0.376 0.000 2.440 205 G HA2 -0.258 3.703 3.960 0.002 0.000 0.218 205 G HA3 -0.258 3.703 3.960 0.002 0.000 0.218 205 G C 1.450 176.211 174.900 -0.231 0.000 1.154 205 G CA 0.715 45.616 45.100 -0.331 0.000 0.767 205 G HN 0.226 nan 8.290 nan 0.000 0.552 206 F N 1.596 121.479 119.950 -0.112 0.000 2.206 206 F HA 0.232 4.760 4.527 0.001 0.000 0.298 206 F C 2.928 178.773 175.800 0.075 0.000 1.090 206 F CA 0.369 58.305 58.000 -0.108 0.000 1.323 206 F CB -0.566 38.262 39.000 -0.287 0.000 1.028 206 F HN 0.249 nan 8.300 nan 0.000 0.492 207 A N -0.092 122.832 122.820 0.174 0.000 1.828 207 A HA -0.219 4.102 4.320 0.002 0.000 0.215 207 A C 2.037 179.808 177.584 0.312 0.000 1.203 207 A CA 1.535 53.679 52.037 0.178 0.000 0.614 207 A CB -1.522 17.511 19.000 0.056 0.000 0.844 207 A HN 0.324 nan 8.150 nan 0.000 0.445 208 Y N 0.371 120.730 120.300 0.099 0.000 2.181 208 Y HA -0.215 4.336 4.550 0.002 0.000 0.284 208 Y C 2.802 178.793 175.900 0.151 0.000 1.179 208 Y CA 0.618 58.776 58.100 0.097 0.000 1.179 208 Y CB -1.534 36.957 38.460 0.051 0.000 0.973 208 Y HN 0.336 nan 8.280 nan 0.000 0.519 209 G N -1.605 107.439 108.800 0.406 0.000 2.408 209 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 209 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 209 G C 1.901 177.028 174.900 0.379 0.000 1.150 209 G CA 1.029 46.419 45.100 0.483 0.000 0.776 209 G HN 0.466 nan 8.290 nan 0.000 0.542 210 C N 0.890 120.438 119.300 0.413 0.000 2.425 210 C HA 0.076 4.537 4.460 0.002 0.000 0.277 210 C C 3.210 178.342 174.990 0.237 0.000 1.280 210 C CA 0.658 59.846 59.018 0.284 0.000 1.744 210 C CB -1.083 26.823 27.740 0.275 0.000 1.989 210 C HN 0.504 nan 8.230 nan 0.000 0.491 211 G N 0.181 109.125 108.800 0.239 0.000 2.433 211 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 211 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 211 G C 1.607 176.601 174.900 0.157 0.000 1.186 211 G CA 0.848 46.065 45.100 0.194 0.000 0.779 211 G HN 0.541 nan 8.290 nan 0.000 0.543 212 L N -0.079 121.220 121.223 0.127 0.000 2.042 212 L HA 0.036 4.377 4.340 0.002 0.000 0.210 212 L C 2.821 179.704 176.870 0.021 0.000 1.076 212 L CA 0.991 55.874 54.840 0.071 0.000 0.749 212 L CB -0.137 41.956 42.059 0.058 0.000 0.893 212 L HN 0.208 nan 8.230 nan 0.000 0.432 213 L N -1.693 119.514 121.223 -0.027 0.000 2.056 213 L HA -0.216 4.125 4.340 0.002 0.000 0.207 213 L C 2.407 179.308 176.870 0.052 0.000 1.078 213 L CA 0.966 55.729 54.840 -0.128 0.000 0.749 213 L CB -0.431 41.451 42.059 -0.295 0.000 0.901 213 L HN 0.258 nan 8.230 nan 0.000 0.433 214 F N 0.438 120.409 119.950 0.036 0.000 2.163 214 F HA -0.061 4.466 4.527 0.001 0.000 0.297 214 F C 2.483 178.322 175.800 0.065 0.000 1.094 214 F CA 0.692 58.743 58.000 0.086 0.000 1.290 214 F CB -0.687 38.371 39.000 0.096 0.000 1.017 214 F HN -0.016 nan 8.300 nan 0.000 0.483 215 A N 0.007 122.991 122.820 0.275 0.000 1.883 215 A HA -0.115 4.206 4.320 0.002 0.000 0.217 215 A C 2.460 180.144 177.584 0.168 0.000 1.186 215 A CA 2.198 54.327 52.037 0.154 0.000 0.624 215 A CB -1.402 17.666 19.000 0.113 0.000 0.822 215 A HN 0.352 nan 8.150 nan 0.000 0.444 216 A N -1.222 121.704 122.820 0.176 0.000 1.873 216 A HA -0.103 4.218 4.320 0.002 0.000 0.215 216 A C 2.091 179.817 177.584 0.237 0.000 1.186 216 A CA 2.048 54.221 52.037 0.227 0.000 0.616 216 A CB -0.881 18.151 19.000 0.054 0.000 0.823 216 A HN 0.744 nan 8.150 nan 0.000 0.442 217 H N -0.128 118.978 119.070 0.060 0.000 2.321 217 H HA -0.019 4.538 4.556 0.002 0.000 0.300 217 H C 2.163 177.584 175.328 0.154 0.000 1.087 217 H CA 1.935 58.008 56.048 0.042 0.000 1.319 217 H CB -0.808 28.909 29.762 -0.075 0.000 1.379 217 H HN 0.302 nan 8.280 nan 0.000 0.501 218 G N 0.079 108.930 108.800 0.085 0.000 2.459 218 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 218 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 218 G C 1.958 176.831 174.900 -0.046 0.000 1.183 218 G CA 1.398 46.489 45.100 -0.015 0.000 0.776 218 G HN 0.645 nan 8.290 nan 0.000 0.552 219 A N 0.040 122.868 122.820 0.013 0.000 1.972 219 A HA -0.002 4.319 4.320 0.002 0.000 0.219 219 A C 2.519 180.069 177.584 -0.057 0.000 1.169 219 A CA 2.432 54.456 52.037 -0.021 0.000 0.635 219 A CB -0.856 18.147 19.000 0.005 0.000 0.810 219 A HN 0.324 nan 8.150 nan 0.000 0.446 220 T N 0.592 115.152 114.554 0.010 0.000 2.674 220 T HA -0.120 4.231 4.350 0.002 0.000 0.265 220 T C 1.807 176.488 174.700 -0.032 0.000 1.039 220 T CA 1.509 63.617 62.100 0.013 0.000 1.150 220 T CB -0.292 68.729 68.868 0.255 0.000 0.864 220 T HN 0.314 nan 8.240 nan 0.000 0.427 221 I N 1.326 121.860 120.570 -0.059 0.000 2.163 221 I HA -0.097 4.074 4.170 0.002 0.000 0.243 221 I C 2.439 178.531 176.117 -0.042 0.000 1.085 221 I CA 1.265 62.536 61.300 -0.047 0.000 1.347 221 I CB -1.464 36.468 38.000 -0.114 0.000 1.044 221 I HN 0.270 nan 8.210 nan 0.000 0.408 222 L N 0.743 121.925 121.223 -0.067 0.000 2.042 222 L HA -0.210 4.131 4.340 0.002 0.000 0.210 222 L C 2.693 179.515 176.870 -0.080 0.000 1.076 222 L CA 1.549 56.346 54.840 -0.071 0.000 0.749 222 L CB -0.848 41.166 42.059 -0.075 0.000 0.893 222 L HN 0.210 nan 8.230 nan 0.000 0.432 223 A N -0.169 122.594 122.820 -0.095 0.000 2.131 223 A HA -0.083 4.238 4.320 0.002 0.000 0.220 223 A C 1.698 179.269 177.584 -0.022 0.000 1.158 223 A CA 1.687 53.658 52.037 -0.111 0.000 0.665 223 A CB -0.521 18.348 19.000 -0.218 0.000 0.795 223 A HN 0.410 nan 8.150 nan 0.000 0.460 224 V N -5.328 114.605 119.914 0.031 0.000 3.078 224 V HA 0.657 4.778 4.120 0.002 0.000 0.344 224 V C 1.381 177.555 176.094 0.132 0.000 1.409 224 V CA 0.257 62.685 62.300 0.214 0.000 1.146 224 V CB -0.597 31.357 31.823 0.218 0.000 1.126 224 V HN 0.348 nan 8.190 nan 0.000 0.513 225 A N 1.182 123.989 122.820 -0.022 0.000 1.969 225 A HA -0.046 4.275 4.320 0.002 0.000 0.218 225 A C 2.229 179.722 177.584 -0.152 0.000 1.169 225 A CA 1.582 53.581 52.037 -0.062 0.000 0.635 225 A CB -0.472 18.478 19.000 -0.083 0.000 0.810 225 A HN 0.547 nan 8.150 nan 0.000 0.445 226 R N -1.721 118.571 120.500 -0.346 0.000 2.293 226 R HA -0.074 4.267 4.340 0.002 0.000 0.219 226 R C 0.220 176.124 176.300 -0.659 0.000 1.091 226 R CA 1.094 56.847 56.100 -0.578 0.000 1.004 226 R CB -0.238 29.542 30.300 -0.866 0.000 0.865 226 R HN 0.642 nan 8.270 nan 0.000 0.469 227 F N -1.946 117.987 119.950 -0.029 0.000 2.706 227 F HA 0.345 4.872 4.527 -0.000 0.000 0.313 227 F C 1.357 177.149 175.800 -0.013 0.000 1.096 227 F CA 0.157 58.145 58.000 -0.019 0.000 1.219 227 F CB 1.166 40.154 39.000 -0.020 0.000 1.051 227 F HN 0.047 nan 8.300 nan 0.000 0.568 228 G N 0.212 109.075 108.800 0.105 0.000 2.159 228 G HA2 -0.237 3.724 3.960 0.002 0.000 0.227 228 G HA3 -0.237 3.724 3.960 0.002 0.000 0.227 228 G C 1.471 176.418 174.900 0.079 0.000 0.986 228 G CA 0.059 45.202 45.100 0.072 0.000 0.651 228 G HN 0.616 nan 8.290 nan 0.000 0.523 229 G N 1.815 110.679 108.800 0.106 0.000 2.545 229 G HA2 -0.297 3.664 3.960 0.002 0.000 0.222 229 G HA3 -0.297 3.664 3.960 0.002 0.000 0.222 229 G C 1.487 176.437 174.900 0.083 0.000 1.126 229 G CA 1.931 47.091 45.100 0.100 0.000 0.754 229 G HN 0.891 nan 8.290 nan 0.000 0.583 230 D N 0.490 120.923 120.400 0.054 0.000 2.263 230 D HA -0.122 4.519 4.640 0.002 0.000 0.208 230 D C 1.459 177.788 176.300 0.049 0.000 0.971 230 D CA 0.359 54.388 54.000 0.048 0.000 0.867 230 D CB -0.378 40.434 40.800 0.021 0.000 0.929 230 D HN 0.285 nan 8.370 nan 0.000 0.492 231 R N 1.210 121.736 120.500 0.043 0.000 4.609 231 R HA 0.122 4.463 4.340 0.002 0.000 0.235 231 R C 0.962 177.282 176.300 0.033 0.000 1.836 231 R CA -0.104 56.014 56.100 0.029 0.000 1.564 231 R CB -0.069 30.245 30.300 0.024 0.000 1.382 231 R HN 0.351 nan 8.270 nan 0.000 0.776 232 E N 0.914 121.141 120.200 0.046 0.000 2.108 232 E HA -0.258 4.093 4.350 0.002 0.000 0.203 232 E C 1.693 178.293 176.600 -0.001 0.000 1.022 232 E CA 1.309 57.739 56.400 0.049 0.000 0.823 232 E CB -0.006 29.730 29.700 0.059 0.000 0.744 232 E HN 0.313 nan 8.360 nan 0.000 0.456 233 I N 1.243 121.791 120.570 -0.036 0.000 2.118 233 I HA -0.258 3.913 4.170 0.002 0.000 0.241 233 I C 2.040 178.144 176.117 -0.022 0.000 1.070 233 I CA 1.656 62.928 61.300 -0.048 0.000 1.327 233 I CB -1.191 36.776 38.000 -0.054 0.000 1.034 233 I HN 0.065 nan 8.210 nan 0.000 0.405 234 E N 0.145 120.340 120.200 -0.009 0.000 2.427 234 E HA -0.104 4.247 4.350 0.002 0.000 0.196 234 E C 2.093 178.699 176.600 0.011 0.000 1.028 234 E CA 0.245 56.644 56.400 -0.001 0.000 0.864 234 E CB -0.154 29.547 29.700 0.002 0.000 0.813 234 E HN 0.395 nan 8.360 nan 0.000 0.514 235 Q N -0.314 119.499 119.800 0.021 0.000 2.245 235 Q HA 0.035 4.376 4.340 0.002 0.000 0.201 235 Q C 2.034 178.052 176.000 0.031 0.000 0.955 235 Q CA 0.651 56.474 55.803 0.034 0.000 0.870 235 Q CB 0.187 28.960 28.738 0.058 0.000 0.945 235 Q HN 0.402 nan 8.270 nan 0.000 0.461 236 I N 0.631 121.213 120.570 0.021 0.000 2.130 236 I HA -0.244 3.927 4.170 0.002 0.000 0.234 236 I C 2.415 178.537 176.117 0.008 0.000 1.067 236 I CA 1.769 63.079 61.300 0.017 0.000 1.339 236 I CB -0.734 37.264 38.000 -0.003 0.000 1.073 236 I HN 0.213 nan 8.210 nan 0.000 0.405 237 T N -2.304 112.249 114.554 -0.002 0.000 2.897 237 T HA -0.199 4.152 4.350 0.002 0.000 0.271 237 T C 0.774 175.475 174.700 0.003 0.000 1.084 237 T CA 1.117 63.215 62.100 -0.003 0.000 1.123 237 T CB -0.160 68.703 68.868 -0.009 0.000 0.865 237 T HN 0.271 nan 8.240 nan 0.000 0.496 238 D N 0.698 121.102 120.400 0.007 0.000 2.381 238 D HA 0.180 4.821 4.640 0.002 0.000 0.245 238 D C -0.636 175.672 176.300 0.012 0.000 1.297 238 D CA -0.514 53.491 54.000 0.008 0.000 0.931 238 D CB 0.918 41.722 40.800 0.007 0.000 1.334 238 D HN 0.268 nan 8.370 nan 0.000 0.535 239 R N 1.308 121.816 120.500 0.013 0.000 2.481 239 R HA 0.236 4.577 4.340 0.002 0.000 0.291 239 R C 0.029 176.333 176.300 0.007 0.000 0.934 239 R CA 0.610 56.718 56.100 0.013 0.000 1.116 239 R CB 0.328 30.634 30.300 0.011 0.000 0.895 239 R HN 0.365 nan 8.270 nan 0.000 0.410 240 G N 1.088 109.891 108.800 0.006 0.000 2.533 240 G HA2 0.131 4.092 3.960 0.002 0.000 0.304 240 G HA3 0.131 4.092 3.960 0.002 0.000 0.304 240 G C 0.479 175.359 174.900 -0.033 0.000 1.263 240 G CA -0.353 44.746 45.100 -0.001 0.000 0.964 240 G HN 0.607 nan 8.290 nan 0.000 0.479 241 T N 0.422 114.935 114.554 -0.068 0.000 2.792 241 T HA -0.244 4.107 4.350 0.002 0.000 0.268 241 T C 2.506 177.064 174.700 -0.237 0.000 1.059 241 T CA 3.019 65.018 62.100 -0.169 0.000 1.136 241 T CB -0.428 68.299 68.868 -0.234 0.000 0.846 241 T HN 0.785 nan 8.240 nan 0.000 0.489 242 A N 0.858 123.608 122.820 -0.115 0.000 1.834 242 A HA -0.064 4.257 4.320 0.002 0.000 0.216 242 A C 2.623 180.184 177.584 -0.038 0.000 1.203 242 A CA 2.571 54.584 52.037 -0.039 0.000 0.621 242 A CB -1.268 17.796 19.000 0.108 0.000 0.841 242 A HN 0.829 nan 8.150 nan 0.000 0.446 243 V N -2.059 117.856 119.914 0.003 0.000 2.759 243 V HA -0.182 3.939 4.120 0.002 0.000 0.256 243 V C 1.847 177.928 176.094 -0.021 0.000 1.080 243 V CA 2.213 64.526 62.300 0.021 0.000 1.101 243 V CB -1.059 30.793 31.823 0.048 0.000 0.698 243 V HN 0.596 nan 8.190 nan 0.000 0.477 244 E N 0.956 121.117 120.200 -0.064 0.000 2.047 244 E HA -0.166 4.185 4.350 0.002 0.000 0.191 244 E C 2.477 178.988 176.600 -0.148 0.000 0.987 244 E CA 1.586 57.932 56.400 -0.090 0.000 0.799 244 E CB -0.165 29.475 29.700 -0.099 0.000 0.752 244 E HN 0.633 nan 8.360 nan 0.000 0.449 245 R N 0.496 120.882 120.500 -0.191 0.000 2.090 245 R HA -0.002 4.339 4.340 0.002 0.000 0.228 245 R C 2.379 178.591 176.300 -0.147 0.000 1.110 245 R CA 0.865 56.823 56.100 -0.238 0.000 0.973 245 R CB -0.248 29.876 30.300 -0.292 0.000 0.869 245 R HN 0.073 nan 8.270 nan 0.000 0.440 246 A N 1.750 124.539 122.820 -0.052 0.000 1.883 246 A HA -0.148 4.173 4.320 0.002 0.000 0.217 246 A C 2.421 180.090 177.584 0.142 0.000 1.186 246 A CA 1.793 53.872 52.037 0.071 0.000 0.624 246 A CB -0.684 18.386 19.000 0.117 0.000 0.822 246 A HN 0.384 nan 8.150 nan 0.000 0.444 247 A N -0.208 122.636 122.820 0.040 0.000 1.858 247 A HA -0.061 4.260 4.320 0.002 0.000 0.216 247 A C 2.157 179.671 177.584 -0.117 0.000 1.190 247 A CA 1.553 53.600 52.037 0.018 0.000 0.617 247 A CB -0.731 18.259 19.000 -0.016 0.000 0.827 247 A HN 0.474 nan 8.150 nan 0.000 0.443 248 L N -1.740 119.288 121.223 -0.326 0.000 2.191 248 L HA -0.161 4.180 4.340 0.002 0.000 0.212 248 L C 2.454 178.763 176.870 -0.935 0.000 1.103 248 L CA 1.369 55.725 54.840 -0.807 0.000 0.769 248 L CB -0.554 40.834 42.059 -1.117 0.000 0.908 248 L HN 0.543 nan 8.230 nan 0.000 0.438 249 F N 0.016 119.590 119.950 -0.626 0.000 2.075 249 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 249 F C 2.002 177.504 175.800 -0.497 0.000 1.113 249 F CA 1.534 59.199 58.000 -0.559 0.000 1.218 249 F CB -0.482 38.174 39.000 -0.572 0.000 0.984 249 F HN -0.040 nan 8.300 nan 0.000 0.472 250 W N 0.521 121.624 121.300 -0.328 0.000 2.409 250 W HA 0.000 4.663 4.660 0.005 0.000 0.299 250 W C 2.836 179.150 176.519 -0.342 0.000 1.203 250 W CA 1.257 58.378 57.345 -0.373 0.000 1.298 250 W CB -0.568 28.755 29.460 -0.229 0.000 1.127 250 W HN -0.126 nan 8.180 nan 0.000 0.528 251 R N -0.100 120.367 120.500 -0.055 0.000 2.083 251 R HA -0.206 4.135 4.340 0.002 0.000 0.237 251 R C 1.838 178.217 176.300 0.131 0.000 1.137 251 R CA 2.087 58.198 56.100 0.018 0.000 0.951 251 R CB -0.761 29.561 30.300 0.037 0.000 0.851 251 R HN 0.161 nan 8.270 nan 0.000 0.434 252 W N 0.170 121.385 121.300 -0.142 0.000 2.525 252 W HA 0.010 4.671 4.660 0.002 0.000 0.259 252 W C 1.934 178.320 176.519 -0.222 0.000 1.253 252 W CA 0.713 57.962 57.345 -0.160 0.000 1.262 252 W CB -0.824 28.530 29.460 -0.177 0.000 1.122 252 W HN 0.154 nan 8.180 nan 0.000 0.607 253 T N 0.699 115.176 114.554 -0.128 0.000 2.904 253 T HA 0.007 4.358 4.350 0.002 0.000 0.243 253 T C 1.686 176.356 174.700 -0.050 0.000 1.024 253 T CA 1.303 63.270 62.100 -0.221 0.000 1.158 253 T CB -0.157 68.350 68.868 -0.602 0.000 0.867 253 T HN 0.179 nan 8.240 nan 0.000 0.429 254 I N -1.401 119.169 120.570 -0.000 0.000 3.956 254 I HA 0.557 4.728 4.170 0.002 0.000 0.333 254 I C 1.521 177.737 176.117 0.166 0.000 1.302 254 I CA 0.245 61.586 61.300 0.067 0.000 1.122 254 I CB -0.073 37.931 38.000 0.007 0.000 1.013 254 I HN 0.427 nan 8.210 nan 0.000 0.405 255 G N 2.297 111.185 108.800 0.147 0.000 2.268 255 G HA2 -0.298 3.663 3.960 0.002 0.000 0.240 255 G HA3 -0.298 3.663 3.960 0.002 0.000 0.240 255 G C 0.071 175.172 174.900 0.334 0.000 1.010 255 G CA 0.411 45.652 45.100 0.236 0.000 0.618 255 G HN 0.684 nan 8.290 nan 0.000 0.516 256 F N 0.686 120.681 119.950 0.075 0.000 2.662 256 F HA 0.798 5.326 4.527 0.002 0.000 0.312 256 F C -0.678 175.155 175.800 0.056 0.000 1.113 256 F CA -1.334 56.705 58.000 0.066 0.000 0.951 256 F CB 0.772 39.806 39.000 0.057 0.000 1.344 256 F HN 0.348 nan 8.300 nan 0.000 0.462 257 N N 1.103 119.814 118.700 0.019 0.000 3.157 257 N HA 0.821 5.562 4.740 0.002 0.000 0.291 257 N C -1.648 173.874 175.510 0.021 0.000 1.515 257 N CA -0.732 52.253 53.050 -0.108 0.000 0.807 257 N CB 1.969 40.452 38.487 -0.008 0.000 1.672 257 N HN 1.060 nan 8.380 nan 0.000 0.592 258 A N -0.231 122.570 122.820 -0.031 0.000 2.464 258 A HA 0.790 5.111 4.320 0.002 0.000 0.268 258 A C -0.142 177.481 177.584 0.065 0.000 1.244 258 A CA -0.289 51.789 52.037 0.068 0.000 0.871 258 A CB 0.635 19.633 19.000 -0.003 0.000 1.400 258 A HN 0.850 nan 8.150 nan 0.000 0.455 259 T N -2.650 111.958 114.554 0.091 0.000 2.949 259 T HA 0.468 4.819 4.350 0.002 0.000 0.287 259 T C 0.846 175.591 174.700 0.076 0.000 1.034 259 T CA -0.083 62.063 62.100 0.077 0.000 1.018 259 T CB 0.844 69.761 68.868 0.081 0.000 1.135 259 T HN 0.672 nan 8.240 nan 0.000 0.532 260 I N 0.432 121.057 120.570 0.091 0.000 2.454 260 I HA -0.019 4.152 4.170 0.002 0.000 0.254 260 I C 2.293 178.541 176.117 0.219 0.000 1.156 260 I CA 1.472 62.855 61.300 0.139 0.000 1.433 260 I CB -0.620 37.471 38.000 0.151 0.000 1.082 260 I HN 0.938 nan 8.210 nan 0.000 0.432 261 E N -0.402 119.893 120.200 0.158 0.000 2.086 261 E HA -0.165 4.186 4.350 0.002 0.000 0.190 261 E C 2.301 178.999 176.600 0.164 0.000 0.975 261 E CA 1.100 57.600 56.400 0.168 0.000 0.813 261 E CB -0.104 29.636 29.700 0.067 0.000 0.768 261 E HN 0.599 nan 8.360 nan 0.000 0.457 262 S N 0.441 116.222 115.700 0.134 0.000 2.368 262 S HA -0.149 4.322 4.470 0.002 0.000 0.225 262 S C 2.180 176.939 174.600 0.265 0.000 1.030 262 S CA 1.154 59.458 58.200 0.173 0.000 0.999 262 S CB -0.654 62.673 63.200 0.211 0.000 0.844 262 S HN 0.217 nan 8.310 nan 0.000 0.459 263 V N 2.220 122.202 119.914 0.114 0.000 2.453 263 V HA -0.243 3.878 4.120 0.002 0.000 0.252 263 V C 2.228 178.184 176.094 -0.231 0.000 1.068 263 V CA 2.477 64.720 62.300 -0.096 0.000 1.070 263 V CB -0.942 30.627 31.823 -0.423 0.000 0.664 263 V HN 0.685 nan 8.190 nan 0.000 0.461 264 H N -0.336 118.695 119.070 -0.064 0.000 2.395 264 H HA 0.003 4.560 4.556 0.002 0.000 0.299 264 H C 2.524 177.921 175.328 0.114 0.000 1.070 264 H CA 1.779 57.792 56.048 -0.060 0.000 1.356 264 H CB -0.056 29.663 29.762 -0.072 0.000 1.401 264 H HN 0.346 nan 8.280 nan 0.000 0.524 265 R N -0.432 120.203 120.500 0.225 0.000 2.075 265 R HA -0.160 4.181 4.340 0.002 0.000 0.232 265 R C 1.715 178.231 176.300 0.359 0.000 1.126 265 R CA 1.515 57.763 56.100 0.247 0.000 0.963 265 R CB -0.289 30.055 30.300 0.074 0.000 0.858 265 R HN 0.370 nan 8.270 nan 0.000 0.435 266 W N 0.081 121.475 121.300 0.157 0.000 2.332 266 W HA -0.117 4.545 4.660 0.002 0.000 0.321 266 W C 2.485 179.132 176.519 0.213 0.000 1.219 266 W CA 1.626 59.088 57.345 0.194 0.000 1.277 266 W CB -0.964 28.468 29.460 -0.045 0.000 1.161 266 W HN 0.229 nan 8.180 nan 0.000 0.476 267 G N -0.807 108.146 108.800 0.255 0.000 2.440 267 G HA2 -0.343 3.619 3.960 0.002 0.000 0.218 267 G HA3 -0.343 3.619 3.960 0.002 0.000 0.218 267 G C 1.117 176.175 174.900 0.263 0.000 1.154 267 G CA 1.065 46.229 45.100 0.107 0.000 0.767 267 G HN 0.363 nan 8.290 nan 0.000 0.552 268 W N 0.749 122.146 121.300 0.161 0.000 2.335 268 W HA -0.050 4.611 4.660 0.001 0.000 0.311 268 W C 2.157 178.808 176.519 0.220 0.000 1.213 268 W CA 1.571 59.026 57.345 0.185 0.000 1.274 268 W CB -0.591 28.993 29.460 0.207 0.000 1.148 268 W HN 0.121 nan 8.180 nan 0.000 0.498 269 F N 0.238 120.359 119.950 0.284 0.000 2.046 269 F HA -0.237 4.291 4.527 0.001 0.000 0.297 269 F C 2.170 177.907 175.800 -0.105 0.000 1.123 269 F CA 2.113 60.133 58.000 0.033 0.000 1.199 269 F CB -1.455 37.652 39.000 0.177 0.000 0.972 269 F HN -0.120 nan 8.300 nan 0.000 0.474 270 F N 0.484 120.301 119.950 -0.221 0.000 2.087 270 F HA -0.278 4.250 4.527 0.002 0.000 0.299 270 F C 3.122 178.697 175.800 -0.375 0.000 1.100 270 F CA 1.931 59.757 58.000 -0.289 0.000 1.226 270 F CB -1.558 37.525 39.000 0.139 0.000 0.983 270 F HN 0.143 nan 8.300 nan 0.000 0.479 271 S N -0.019 115.655 115.700 -0.043 0.000 2.353 271 S HA -0.227 4.244 4.470 0.002 0.000 0.222 271 S C 2.148 176.571 174.600 -0.296 0.000 1.035 271 S CA 1.499 59.635 58.200 -0.107 0.000 1.025 271 S CB -0.752 62.408 63.200 -0.066 0.000 0.902 271 S HN 0.273 nan 8.310 nan 0.000 0.440 272 L N 1.514 122.431 121.223 -0.511 0.000 2.012 272 L HA -0.043 4.298 4.340 0.002 0.000 0.210 272 L C 2.316 178.838 176.870 -0.581 0.000 1.073 272 L CA 2.026 56.523 54.840 -0.571 0.000 0.748 272 L CB -0.697 40.863 42.059 -0.832 0.000 0.891 272 L HN 0.319 nan 8.230 nan 0.000 0.431 273 M N -1.297 117.741 119.600 -0.938 0.000 2.279 273 M HA -0.130 4.351 4.480 0.002 0.000 0.264 273 M C 2.214 178.100 176.300 -0.690 0.000 1.062 273 M CA 1.171 55.757 55.300 -1.189 0.000 1.099 273 M CB -1.236 29.750 32.600 -2.691 0.000 1.394 273 M HN 0.179 nan 8.290 nan 0.000 0.426 274 V N -0.108 119.546 119.914 -0.433 0.000 2.295 274 V HA -0.286 3.835 4.120 0.002 0.000 0.246 274 V C 2.565 178.526 176.094 -0.223 0.000 1.049 274 V CA 1.417 63.617 62.300 -0.166 0.000 1.024 274 V CB -0.630 31.144 31.823 -0.082 0.000 0.648 274 V HN 0.371 nan 8.190 nan 0.000 0.447 275 M N -0.659 118.806 119.600 -0.225 0.000 2.156 275 M HA -0.048 4.433 4.480 0.002 0.000 0.264 275 M C 2.281 178.505 176.300 -0.126 0.000 1.067 275 M CA 1.355 56.534 55.300 -0.202 0.000 1.131 275 M CB -1.003 31.573 32.600 -0.040 0.000 1.368 275 M HN 0.269 nan 8.290 nan 0.000 0.416 276 V N 0.110 119.943 119.914 -0.136 0.000 2.295 276 V HA -0.251 3.870 4.120 0.002 0.000 0.246 276 V C 2.489 178.564 176.094 -0.032 0.000 1.049 276 V CA 1.954 64.210 62.300 -0.074 0.000 1.024 276 V CB -0.975 30.741 31.823 -0.177 0.000 0.648 276 V HN 0.420 nan 8.190 nan 0.000 0.447 277 S N 0.441 116.099 115.700 -0.071 0.000 2.359 277 S HA -0.249 4.222 4.470 0.002 0.000 0.223 277 S C 2.212 176.884 174.600 0.120 0.000 1.039 277 S CA 1.681 59.931 58.200 0.083 0.000 1.042 277 S CB -0.655 62.622 63.200 0.128 0.000 0.915 277 S HN 0.670 nan 8.310 nan 0.000 0.439 278 A N 1.174 123.961 122.820 -0.056 0.000 1.972 278 A HA -0.066 4.255 4.320 0.002 0.000 0.219 278 A C 2.316 179.935 177.584 0.057 0.000 1.169 278 A CA 1.777 53.744 52.037 -0.116 0.000 0.635 278 A CB -0.780 17.844 19.000 -0.625 0.000 0.810 278 A HN 0.440 nan 8.150 nan 0.000 0.446 279 S N -0.418 115.345 115.700 0.106 0.000 2.368 279 S HA -0.128 4.343 4.470 0.002 0.000 0.225 279 S C 1.896 176.597 174.600 0.167 0.000 1.030 279 S CA 1.422 59.797 58.200 0.292 0.000 0.999 279 S CB -0.459 62.999 63.200 0.430 0.000 0.844 279 S HN 0.361 nan 8.310 nan 0.000 0.459 280 V N 1.780 121.734 119.914 0.066 0.000 2.295 280 V HA -0.150 3.971 4.120 0.002 0.000 0.246 280 V C 2.672 178.599 176.094 -0.278 0.000 1.049 280 V CA 1.947 64.159 62.300 -0.147 0.000 1.024 280 V CB -1.566 30.079 31.823 -0.297 0.000 0.648 280 V HN 0.587 nan 8.190 nan 0.000 0.447 281 G N 0.147 108.877 108.800 -0.117 0.000 2.469 281 G HA2 -0.236 3.725 3.960 0.002 0.000 0.219 281 G HA3 -0.236 3.725 3.960 0.002 0.000 0.219 281 G C 1.460 176.393 174.900 0.056 0.000 1.150 281 G CA 1.055 46.126 45.100 -0.048 0.000 0.763 281 G HN 0.398 nan 8.290 nan 0.000 0.561 282 I N 0.567 121.235 120.570 0.164 0.000 2.333 282 I HA 0.026 4.197 4.170 0.002 0.000 0.246 282 I C 2.830 179.030 176.117 0.139 0.000 1.106 282 I CA 0.577 62.008 61.300 0.219 0.000 1.411 282 I CB -1.054 37.086 38.000 0.233 0.000 1.082 282 I HN 0.159 nan 8.210 nan 0.000 0.420 283 L N 0.073 121.340 121.223 0.074 0.000 2.079 283 L HA -0.218 4.123 4.340 0.002 0.000 0.210 283 L C 2.553 179.406 176.870 -0.029 0.000 1.081 283 L CA 1.259 56.119 54.840 0.033 0.000 0.752 283 L CB -0.407 41.678 42.059 0.043 0.000 0.896 283 L HN 0.222 nan 8.230 nan 0.000 0.433 284 L N -1.121 120.078 121.223 -0.039 0.000 2.179 284 L HA -0.037 4.304 4.340 0.002 0.000 0.208 284 L C 0.946 177.793 176.870 -0.038 0.000 1.096 284 L CA 0.265 55.091 54.840 -0.023 0.000 0.779 284 L CB -0.441 41.556 42.059 -0.103 0.000 0.922 284 L HN 0.145 nan 8.230 nan 0.000 0.443 285 T N 0.091 114.695 114.554 0.084 0.000 2.888 285 T HA 0.299 4.650 4.350 0.002 0.000 0.301 285 T C 1.126 175.655 174.700 -0.286 0.000 1.001 285 T CA 0.755 62.826 62.100 -0.050 0.000 1.147 285 T CB 1.147 70.096 68.868 0.134 0.000 0.931 285 T HN 0.566 nan 8.240 nan 0.000 0.541 286 G N 3.462 111.990 108.800 -0.453 0.000 2.458 286 G HA2 -0.364 3.597 3.960 0.002 0.000 0.237 286 G HA3 -0.364 3.597 3.960 0.002 0.000 0.237 286 G C 1.284 176.073 174.900 -0.186 0.000 1.113 286 G CA 0.765 45.755 45.100 -0.182 0.000 0.655 286 G HN 0.708 nan 8.290 nan 0.000 0.513 287 T N 0.160 114.509 114.554 -0.342 0.000 2.698 287 T HA 0.194 4.545 4.350 0.002 0.000 0.260 287 T C 1.687 175.963 174.700 -0.707 0.000 1.044 287 T CA 1.822 63.524 62.100 -0.664 0.000 1.149 287 T CB -0.219 68.004 68.868 -1.074 0.000 0.864 287 T HN 0.338 nan 8.240 nan 0.000 0.419 288 F N 0.276 120.154 119.950 -0.120 0.000 2.706 288 F HA 0.503 5.031 4.527 0.002 0.000 0.313 288 F C -0.005 175.669 175.800 -0.209 0.000 1.096 288 F CA -0.914 57.011 58.000 -0.124 0.000 1.219 288 F CB 0.497 39.437 39.000 -0.100 0.000 1.051 288 F HN -0.138 nan 8.300 nan 0.000 0.568 289 V N 0.019 119.786 119.914 -0.245 0.000 2.760 289 V HA 0.312 4.433 4.120 0.002 0.000 0.309 289 V C -0.399 175.473 176.094 -0.370 0.000 1.077 289 V CA -0.578 61.421 62.300 -0.502 0.000 0.910 289 V CB 2.393 33.377 31.823 -1.398 0.000 1.008 289 V HN -0.167 nan 8.190 nan 0.000 0.424 290 D N 1.957 122.237 120.400 -0.200 0.000 2.454 290 D HA 0.134 4.775 4.640 0.002 0.000 0.219 290 D C 0.357 176.677 176.300 0.033 0.000 1.081 290 D CA 0.672 54.673 54.000 0.001 0.000 0.867 290 D CB 0.526 41.334 40.800 0.013 0.000 1.054 290 D HN 0.489 nan 8.370 nan 0.000 0.500 291 N N -0.040 118.623 118.700 -0.063 0.000 2.653 291 N HA 0.007 4.748 4.740 0.002 0.000 0.261 291 N C -0.063 175.523 175.510 0.126 0.000 1.216 291 N CA -0.319 52.775 53.050 0.074 0.000 0.784 291 N CB -0.171 38.377 38.487 0.103 0.000 1.327 291 N HN -0.042 nan 8.380 nan 0.000 0.539 292 W N 1.310 122.743 121.300 0.222 0.000 2.321 292 W HA -0.239 4.423 4.660 0.002 0.000 0.285 292 W C 1.724 178.463 176.519 0.367 0.000 1.213 292 W CA 0.870 58.361 57.345 0.244 0.000 1.205 292 W CB -0.257 29.281 29.460 0.131 0.000 1.134 292 W HN 0.628 nan 8.180 nan 0.000 0.549 293 Y N 0.291 120.800 120.300 0.348 0.000 2.153 293 Y HA -0.182 4.369 4.550 0.002 0.000 0.289 293 Y C 2.192 178.128 175.900 0.059 0.000 1.127 293 Y CA 1.753 59.867 58.100 0.024 0.000 1.131 293 Y CB -0.894 37.484 38.460 -0.136 0.000 0.995 293 Y HN -0.176 nan 8.280 nan 0.000 0.505 294 L N -1.154 120.050 121.223 -0.032 0.000 2.127 294 L HA -0.246 4.095 4.340 0.002 0.000 0.211 294 L C 2.289 179.147 176.870 -0.021 0.000 1.089 294 L CA 1.743 56.507 54.840 -0.128 0.000 0.757 294 L CB -0.781 41.292 42.059 0.022 0.000 0.899 294 L HN 0.496 nan 8.230 nan 0.000 0.434 295 W N -0.257 121.019 121.300 -0.041 0.000 2.374 295 W HA -0.224 4.437 4.660 0.001 0.000 0.288 295 W C 2.456 179.073 176.519 0.163 0.000 1.218 295 W CA 1.284 58.671 57.345 0.070 0.000 1.245 295 W CB -0.182 29.313 29.460 0.059 0.000 1.126 295 W HN 0.095 nan 8.180 nan 0.000 0.545 296 C N -1.031 118.441 119.300 0.287 0.000 2.475 296 C HA -0.095 4.366 4.460 0.002 0.000 0.279 296 C C 2.740 177.651 174.990 -0.132 0.000 1.322 296 C CA 1.044 60.140 59.018 0.130 0.000 1.734 296 C CB -1.171 26.743 27.740 0.291 0.000 2.005 296 C HN 0.190 nan 8.230 nan 0.000 0.495 297 V N 1.549 121.277 119.914 -0.309 0.000 2.295 297 V HA -0.253 3.868 4.120 0.002 0.000 0.246 297 V C 2.505 178.447 176.094 -0.254 0.000 1.049 297 V CA 2.253 64.353 62.300 -0.335 0.000 1.024 297 V CB -0.730 30.823 31.823 -0.451 0.000 0.648 297 V HN 0.594 nan 8.190 nan 0.000 0.447 298 K N -0.439 119.796 120.400 -0.275 0.000 2.074 298 K HA -0.230 4.091 4.320 0.002 0.000 0.209 298 K C 1.748 178.053 176.600 -0.493 0.000 1.048 298 K CA 1.829 57.895 56.287 -0.368 0.000 0.926 298 K CB -0.218 32.030 32.500 -0.420 0.000 0.713 298 K HN 0.584 nan 8.250 nan 0.000 0.444 299 H N -0.944 117.891 119.070 -0.393 0.000 2.567 299 H HA 0.124 4.681 4.556 0.002 0.000 0.294 299 H C 0.674 175.864 175.328 -0.230 0.000 1.050 299 H CA 0.548 56.378 56.048 -0.364 0.000 1.168 299 H CB 0.497 29.907 29.762 -0.586 0.000 1.422 299 H HN 0.590 nan 8.280 nan 0.000 0.562 300 G N 1.000 109.722 108.800 -0.131 0.000 2.203 300 G HA2 -0.373 3.588 3.960 0.002 0.000 0.263 300 G HA3 -0.373 3.588 3.960 0.002 0.000 0.263 300 G C 1.221 176.088 174.900 -0.054 0.000 1.012 300 G CA 0.667 45.711 45.100 -0.093 0.000 0.749 300 G HN 0.584 nan 8.290 nan 0.000 0.512 301 A N 0.007 122.806 122.820 -0.035 0.000 1.862 301 A HA 0.737 5.058 4.320 0.002 0.000 0.211 301 A C 1.996 179.620 177.584 0.067 0.000 1.220 301 A CA 1.517 53.571 52.037 0.028 0.000 0.616 301 A CB -0.605 18.446 19.000 0.086 0.000 0.878 301 A HN 2.167 nan 8.150 nan 0.000 0.453 302 A N 1.831 124.686 122.820 0.059 0.000 2.598 302 A HA 0.406 4.727 4.320 0.002 0.000 0.239 302 A C -1.711 175.907 177.584 0.057 0.000 1.032 302 A CA -0.254 51.850 52.037 0.112 0.000 0.760 302 A CB -0.667 18.223 19.000 -0.185 0.000 0.946 302 A HN 0.456 nan 8.150 nan 0.000 0.512 303 P HA 0.457 nan 4.420 nan 0.000 0.279 303 P C -1.006 176.097 177.300 -0.329 0.000 1.252 303 P CA -0.215 62.811 63.100 -0.123 0.000 0.811 303 P CB 1.263 32.906 31.700 -0.097 0.000 1.035 304 D N -0.219 119.882 120.400 -0.497 0.000 2.490 304 D HA 0.523 5.164 4.640 0.002 0.000 0.232 304 D C -1.464 174.431 176.300 -0.675 0.000 1.053 304 D CA -0.406 53.312 54.000 -0.469 0.000 0.914 304 D CB 1.069 41.772 40.800 -0.162 0.000 1.431 304 D HN 0.230 nan 8.370 nan 0.000 0.483 305 Y N 0.028 120.363 120.300 0.058 0.000 2.553 305 Y HA 0.537 5.088 4.550 0.002 0.000 0.347 305 Y C -1.832 174.097 175.900 0.049 0.000 1.019 305 Y CA -1.926 56.204 58.100 0.050 0.000 1.032 305 Y CB 0.575 39.063 38.460 0.046 0.000 1.284 305 Y HN 0.213 nan 8.280 nan 0.000 0.466 306 P HA 0.348 nan 4.420 nan 0.000 0.271 306 P C -0.793 176.600 177.300 0.155 0.000 1.233 306 P CA -0.411 62.772 63.100 0.139 0.000 0.789 306 P CB 0.521 32.294 31.700 0.121 0.000 0.951 307 A N 0.513 123.402 122.820 0.115 0.000 2.287 307 A HA 0.284 4.605 4.320 0.002 0.000 0.273 307 A C 0.024 177.698 177.584 0.150 0.000 1.091 307 A CA -0.017 52.091 52.037 0.118 0.000 0.817 307 A CB -0.026 19.017 19.000 0.072 0.000 1.069 307 A HN 0.710 nan 8.150 nan 0.000 0.492 308 Y N 0.952 121.265 120.300 0.022 0.000 2.569 308 Y HA 0.420 4.971 4.550 0.002 0.000 0.278 308 Y C 0.365 176.270 175.900 0.008 0.000 1.130 308 Y CA 0.377 58.484 58.100 0.011 0.000 1.280 308 Y CB -0.062 38.398 38.460 -0.000 0.000 1.379 308 Y HN 0.461 nan 8.280 nan 0.000 0.508 309 L N 3.133 124.406 121.223 0.083 0.000 2.439 309 L HA 0.339 4.680 4.340 0.002 0.000 0.259 309 L C -2.019 174.850 176.870 -0.002 0.000 1.129 309 L CA -2.209 52.621 54.840 -0.016 0.000 0.803 309 L CB 0.392 42.489 42.059 0.063 0.000 1.161 309 L HN 0.110 nan 8.230 nan 0.000 0.462 310 P HA 0.003 nan 4.420 nan 0.000 0.264 310 P C -0.611 176.696 177.300 0.012 0.000 1.183 310 P CA -0.247 62.848 63.100 -0.008 0.000 0.763 310 P CB 0.501 32.192 31.700 -0.015 0.000 0.807 311 A N 3.765 126.595 122.820 0.017 0.000 2.561 311 A HA 0.243 4.564 4.320 0.002 0.000 0.234 311 A C 0.419 178.013 177.584 0.016 0.000 1.055 311 A CA 0.586 52.638 52.037 0.024 0.000 0.756 311 A CB -0.522 18.492 19.000 0.023 0.000 0.986 311 A HN 0.543 nan 8.150 nan 0.000 0.505 312 T N 4.527 119.092 114.554 0.018 0.000 2.833 312 T HA 0.509 4.860 4.350 0.002 0.000 0.297 312 T C -2.485 172.221 174.700 0.010 0.000 1.015 312 T CA -0.541 61.566 62.100 0.012 0.000 0.963 312 T CB 1.015 69.890 68.868 0.012 0.000 0.955 312 T HN 0.599 nan 8.240 nan 0.000 0.449 313 P HA 0.164 nan 4.420 nan 0.000 0.268 313 P C -0.219 177.083 177.300 0.004 0.000 1.204 313 P CA -0.491 62.612 63.100 0.005 0.000 0.768 313 P CB 0.417 32.118 31.700 0.003 0.000 0.842 314 D N 4.121 124.523 120.400 0.004 0.000 2.451 314 D HA -0.031 4.610 4.640 0.002 0.000 0.254 314 D C -1.465 174.834 176.300 -0.001 0.000 1.204 314 D CA -1.451 52.550 54.000 0.001 0.000 0.896 314 D CB 0.594 41.394 40.800 0.001 0.000 1.136 314 D HN 0.146 nan 8.370 nan 0.000 0.499 315 P HA -0.125 nan 4.420 nan 0.000 0.216 315 P C 0.891 178.189 177.300 -0.004 0.000 1.150 315 P CA 1.560 64.658 63.100 -0.002 0.000 0.837 315 P CB 0.137 31.836 31.700 -0.003 0.000 0.786 316 A N -0.258 122.559 122.820 -0.004 0.000 2.172 316 A HA -0.114 4.207 4.320 0.002 0.000 0.216 316 A C 2.137 179.718 177.584 -0.005 0.000 1.154 316 A CA 1.821 53.854 52.037 -0.006 0.000 0.701 316 A CB -1.221 17.775 19.000 -0.007 0.000 0.789 316 A HN 0.348 nan 8.150 nan 0.000 0.465 317 S N -1.019 114.678 115.700 -0.004 0.000 2.535 317 S HA 0.329 4.800 4.470 0.002 0.000 0.214 317 S C 0.540 175.138 174.600 -0.003 0.000 0.980 317 S CA -0.474 57.723 58.200 -0.004 0.000 0.907 317 S CB -0.499 62.699 63.200 -0.003 0.000 0.790 317 S HN 0.353 nan 8.310 nan 0.000 0.510 318 L N 2.935 124.156 121.223 -0.003 0.000 2.467 318 L HA 0.324 4.665 4.340 0.002 0.000 0.270 318 L C -1.962 174.906 176.870 -0.004 0.000 1.205 318 L CA -1.810 53.028 54.840 -0.003 0.000 0.828 318 L CB -0.202 41.856 42.059 -0.003 0.000 1.101 318 L HN 0.134 nan 8.230 nan 0.000 0.479 319 P HA 0.085 nan 4.420 nan 0.000 0.276 319 P C 0.239 177.537 177.300 -0.004 0.000 1.243 319 P CA 0.161 63.259 63.100 -0.004 0.000 0.768 319 P CB 1.049 32.746 31.700 -0.004 0.000 0.856 320 G N 2.078 110.876 108.800 -0.004 0.000 2.368 320 G HA2 0.062 4.023 3.960 0.002 0.000 0.290 320 G HA3 0.062 4.023 3.960 0.002 0.000 0.290 320 G C 0.039 174.937 174.900 -0.004 0.000 1.098 320 G CA -0.087 45.010 45.100 -0.004 0.000 1.073 320 G HN 0.862 nan 8.290 nan 0.000 0.511 321 A N 0.400 123.217 122.820 -0.004 0.000 2.355 321 A HA 0.968 5.289 4.320 0.002 0.000 0.324 321 A C -1.149 176.432 177.584 -0.005 0.000 1.117 321 A CA -1.246 50.788 52.037 -0.004 0.000 0.785 321 A CB 1.066 20.064 19.000 -0.004 0.000 1.254 321 A HN 0.344 nan 8.150 nan 0.000 0.453 322 P HA 0.209 nan 4.420 nan 0.000 0.274 322 P C -0.046 177.250 177.300 -0.006 0.000 1.260 322 P CA -0.527 62.570 63.100 -0.005 0.000 0.793 322 P CB 0.459 32.156 31.700 -0.005 0.000 1.048 323 K N 0.000 120.396 120.400 -0.007 0.000 2.780 323 K HA 0.000 4.321 4.320 0.002 0.000 0.191 323 K CA 0.000 56.282 56.287 -0.008 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