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 2wjn_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 0.000 177.319 177.584 -0.442 0.000 1.274 1 A CA 0.000 51.817 52.037 -0.366 0.000 0.836 1 A CB 0.000 18.689 19.000 -0.518 0.000 0.831 2 D N 0.745 120.944 120.400 -0.334 0.000 2.441 2 D HA 0.392 5.037 4.640 0.009 0.000 0.221 2 D C 0.297 176.441 176.300 -0.261 0.000 1.156 2 D CA 0.038 53.895 54.000 -0.239 0.000 0.896 2 D CB -0.042 40.655 40.800 -0.172 0.000 1.028 2 D HN 0.404 nan 8.370 nan 0.000 0.509 3 Y N 1.603 121.850 120.300 -0.088 0.000 2.333 3 Y HA -0.157 4.398 4.550 0.009 0.000 0.290 3 Y C 2.342 178.115 175.900 -0.212 0.000 1.144 3 Y CA 0.706 58.742 58.100 -0.107 0.000 1.228 3 Y CB 0.013 38.408 38.460 -0.109 0.000 0.985 3 Y HN 0.405 nan 8.280 nan 0.000 0.542 4 Q N -0.334 119.418 119.800 -0.080 0.000 2.234 4 Q HA -0.163 4.182 4.340 0.009 0.000 0.206 4 Q C 2.260 178.198 176.000 -0.103 0.000 0.980 4 Q CA 1.934 57.650 55.803 -0.146 0.000 0.869 4 Q CB -0.957 27.710 28.738 -0.118 0.000 0.912 4 Q HN 0.661 nan 8.270 nan 0.000 0.436 5 T N -2.245 112.260 114.554 -0.083 0.000 3.035 5 T HA 0.012 4.368 4.350 0.009 0.000 0.268 5 T C 1.914 176.606 174.700 -0.014 0.000 1.109 5 T CA 0.531 62.596 62.100 -0.059 0.000 1.119 5 T CB -0.142 68.679 68.868 -0.078 0.000 0.900 5 T HN 0.165 nan 8.240 nan 0.000 0.503 6 I N -0.375 120.212 120.570 0.029 0.000 2.385 6 I HA 0.218 4.394 4.170 0.009 0.000 0.244 6 I C 0.784 177.051 176.117 0.251 0.000 1.089 6 I CA 0.291 61.680 61.300 0.149 0.000 1.410 6 I CB 0.088 38.248 38.000 0.267 0.000 1.117 6 I HN 0.426 nan 8.210 nan 0.000 0.429 7 Y N -1.984 118.337 120.300 0.035 0.000 2.713 7 Y HA 0.434 4.989 4.550 0.009 0.000 0.335 7 Y C -0.799 175.104 175.900 0.004 0.000 1.222 7 Y CA -1.735 56.374 58.100 0.015 0.000 1.061 7 Y CB 0.235 38.710 38.460 0.025 0.000 1.314 7 Y HN -0.342 nan 8.280 nan 0.000 0.453 8 T N 3.006 117.509 114.554 -0.085 0.000 2.727 8 T HA 0.150 4.505 4.350 0.009 0.000 0.295 8 T C 0.690 175.266 174.700 -0.207 0.000 0.915 8 T CA -0.193 61.803 62.100 -0.174 0.000 1.066 8 T CB 0.872 69.697 68.868 -0.073 0.000 0.891 8 T HN 0.743 nan 8.240 nan 0.000 0.516 9 Q N 2.467 122.053 119.800 -0.356 0.000 2.079 9 Q HA 0.083 4.428 4.340 0.009 0.000 0.200 9 Q C 0.310 176.289 176.000 -0.034 0.000 0.974 9 Q CA 0.985 56.661 55.803 -0.212 0.000 0.840 9 Q CB 0.149 28.744 28.738 -0.239 0.000 0.898 9 Q HN 0.657 nan 8.270 nan 0.000 0.430 10 I N 1.235 121.771 120.570 -0.058 0.000 2.476 10 I HA 0.192 4.367 4.170 0.009 0.000 0.281 10 I C -0.740 175.361 176.117 -0.027 0.000 1.040 10 I CA -0.506 60.781 61.300 -0.022 0.000 1.094 10 I CB 1.689 39.674 38.000 -0.026 0.000 1.219 10 I HN 0.013 nan 8.210 nan 0.000 0.450 11 Q N 3.954 123.747 119.800 -0.011 0.000 2.299 11 Q HA 0.701 5.047 4.340 0.009 0.000 0.246 11 Q C -0.172 175.821 176.000 -0.012 0.000 0.935 11 Q CA -0.563 55.230 55.803 -0.017 0.000 0.887 11 Q CB 2.163 30.889 28.738 -0.020 0.000 1.223 11 Q HN 0.765 nan 8.270 nan 0.000 0.439 12 A N 2.438 125.246 122.820 -0.020 0.000 2.325 12 A HA 0.713 5.038 4.320 0.009 0.000 0.333 12 A C -0.728 176.830 177.584 -0.042 0.000 1.155 12 A CA -0.746 51.274 52.037 -0.028 0.000 0.814 12 A CB 1.005 19.991 19.000 -0.024 0.000 1.206 12 A HN 0.550 nan 8.150 nan 0.000 0.482 13 R N 0.479 120.939 120.500 -0.068 0.000 2.621 13 R HA 0.742 5.087 4.340 0.009 0.000 0.292 13 R C -0.145 176.096 176.300 -0.097 0.000 0.969 13 R CA -0.215 55.809 56.100 -0.126 0.000 0.887 13 R CB 1.906 32.095 30.300 -0.185 0.000 1.180 13 R HN 1.108 nan 8.270 nan 0.000 0.450 14 G N 1.780 110.526 108.800 -0.090 0.000 2.687 14 G HA2 0.597 4.562 3.960 0.009 0.000 0.291 14 G HA3 0.597 4.562 3.960 0.009 0.000 0.291 14 G C -2.643 172.247 174.900 -0.017 0.000 1.420 14 G CA -0.789 44.283 45.100 -0.046 0.000 0.796 14 G HN 0.337 nan 8.290 nan 0.000 0.485 15 P HA 0.180 nan 4.420 nan 0.000 0.268 15 P C -0.100 177.240 177.300 0.065 0.000 1.205 15 P CA -0.153 62.966 63.100 0.031 0.000 0.771 15 P CB 0.327 32.018 31.700 -0.015 0.000 0.858 16 H N 2.241 121.353 119.070 0.071 0.000 2.790 16 H HA 0.250 4.810 4.556 0.006 0.000 0.358 16 H C -0.551 174.802 175.328 0.041 0.000 1.103 16 H CA -0.263 55.837 56.048 0.087 0.000 1.426 16 H CB 0.529 30.366 29.762 0.125 0.000 1.424 16 H HN 0.274 nan 8.280 nan 0.000 0.599 17 I N 2.746 123.324 120.570 0.014 0.000 2.392 17 I HA 0.150 4.325 4.170 0.009 0.000 0.295 17 I C -0.041 176.063 176.117 -0.022 0.000 0.985 17 I CA -0.421 60.845 61.300 -0.057 0.000 1.221 17 I CB 1.799 39.794 38.000 -0.009 0.000 1.366 17 I HN 0.587 nan 8.210 nan 0.000 0.467 18 T N 5.200 119.710 114.554 -0.072 0.000 2.881 18 T HA 0.378 4.734 4.350 0.009 0.000 0.291 18 T C -0.414 174.256 174.700 -0.050 0.000 0.990 18 T CA -0.450 61.633 62.100 -0.029 0.000 0.976 18 T CB 1.633 70.488 68.868 -0.023 0.000 0.970 18 T HN 0.137 nan 8.240 nan 0.000 0.438 19 V N 3.090 122.972 119.914 -0.054 0.000 2.407 19 V HA 0.435 4.561 4.120 0.009 0.000 0.278 19 V C 0.722 176.761 176.094 -0.092 0.000 1.037 19 V CA -0.584 61.673 62.300 -0.071 0.000 0.900 19 V CB 1.632 33.408 31.823 -0.078 0.000 0.983 19 V HN 0.946 nan 8.190 nan 0.000 0.459 20 S N 3.872 119.520 115.700 -0.086 0.000 2.549 20 S HA 0.540 5.015 4.470 0.009 0.000 0.279 20 S C 0.408 174.921 174.600 -0.145 0.000 1.321 20 S CA 0.020 58.162 58.200 -0.097 0.000 1.054 20 S CB 0.567 63.728 63.200 -0.065 0.000 0.899 20 S HN 1.028 nan 8.310 nan 0.000 0.497 21 G N 2.036 110.712 108.800 -0.205 0.000 2.461 21 G HA2 0.320 4.286 3.960 0.009 0.000 0.329 21 G HA3 0.320 4.286 3.960 0.009 0.000 0.329 21 G C 0.386 175.135 174.900 -0.252 0.000 1.170 21 G CA -0.516 44.393 45.100 -0.319 0.000 0.935 21 G HN 0.838 nan 8.290 nan 0.000 0.492 22 E N -0.575 119.462 120.200 -0.271 0.000 2.204 22 E HA -0.024 4.332 4.350 0.009 0.000 0.195 22 E C 0.094 176.797 176.600 0.172 0.000 0.990 22 E CA 0.809 57.202 56.400 -0.012 0.000 0.821 22 E CB 0.116 29.890 29.700 0.123 0.000 0.750 22 E HN 0.497 nan 8.360 nan 0.000 0.477 23 W N -3.037 118.244 121.300 -0.033 0.000 3.042 23 W HA 0.551 5.214 4.660 0.005 0.000 0.342 23 W C 0.337 176.856 176.519 0.000 0.000 1.240 23 W CA -0.335 57.008 57.345 -0.002 0.000 1.166 23 W CB 0.504 29.974 29.460 0.017 0.000 1.469 23 W HN -0.002 nan 8.180 nan 0.000 0.579 24 G N 0.614 109.550 108.800 0.227 0.000 2.175 24 G HA2 -0.355 3.610 3.960 0.009 0.000 0.244 24 G HA3 -0.355 3.610 3.960 0.009 0.000 0.244 24 G C 0.536 175.545 174.900 0.182 0.000 0.982 24 G CA 0.473 45.734 45.100 0.269 0.000 0.641 24 G HN 0.564 nan 8.290 nan 0.000 0.527 25 D N 0.726 121.158 120.400 0.053 0.000 2.149 25 D HA -0.062 4.584 4.640 0.009 0.000 0.198 25 D C 2.090 178.440 176.300 0.083 0.000 0.990 25 D CA 1.246 55.269 54.000 0.037 0.000 0.839 25 D CB -0.135 40.669 40.800 0.007 0.000 0.948 25 D HN 0.443 nan 8.370 nan 0.000 0.460 26 N N 0.700 119.457 118.700 0.095 0.000 2.521 26 N HA -0.058 4.688 4.740 0.009 0.000 0.188 26 N C 0.289 175.842 175.510 0.073 0.000 1.146 26 N CA 0.427 53.522 53.050 0.076 0.000 0.893 26 N CB 0.238 38.764 38.487 0.066 0.000 0.975 26 N HN 0.186 nan 8.380 nan 0.000 0.451 27 D N 0.032 120.499 120.400 0.112 0.000 2.368 27 D HA 0.090 4.736 4.640 0.009 0.000 0.218 27 D C 0.085 176.386 176.300 0.002 0.000 1.112 27 D CA -0.005 54.007 54.000 0.020 0.000 0.834 27 D CB 0.666 41.435 40.800 -0.052 0.000 0.953 27 D HN 0.137 nan 8.370 nan 0.000 0.505 28 R N 0.493 121.055 120.500 0.103 0.000 2.357 28 R HA 0.486 4.831 4.340 0.009 0.000 0.296 28 R C -0.419 175.898 176.300 0.028 0.000 1.052 28 R CA -0.256 55.900 56.100 0.093 0.000 0.988 28 R CB 2.033 32.400 30.300 0.112 0.000 1.025 28 R HN -0.189 nan 8.270 nan 0.000 0.469 29 V N 1.477 121.393 119.914 0.004 0.000 2.789 29 V HA 0.770 4.896 4.120 0.009 0.000 0.311 29 V C -0.092 175.996 176.094 -0.010 0.000 1.073 29 V CA -0.213 62.079 62.300 -0.013 0.000 0.921 29 V CB 2.130 33.928 31.823 -0.042 0.000 1.009 29 V HN 1.031 nan 8.190 nan 0.000 0.426 30 G N 2.225 111.020 108.800 -0.008 0.000 2.742 30 G HA2 0.107 4.073 3.960 0.009 0.000 0.686 30 G HA3 0.107 4.073 3.960 0.009 0.000 0.686 30 G C -1.005 173.887 174.900 -0.015 0.000 1.220 30 G CA -0.265 44.834 45.100 -0.001 0.000 0.783 30 G HN 0.804 nan 8.290 nan 0.000 0.646 31 K N 3.072 123.474 120.400 0.003 0.000 2.276 31 K HA 0.695 5.020 4.320 0.009 0.000 0.285 31 K C -1.522 175.076 176.600 -0.004 0.000 1.062 31 K CA -0.952 55.328 56.287 -0.012 0.000 0.918 31 K CB 0.942 33.455 32.500 0.021 0.000 1.055 31 K HN 0.692 nan 8.250 nan 0.000 0.477 32 P HA 0.263 nan 4.420 nan 0.000 0.271 32 P C -0.605 176.613 177.300 -0.137 0.000 1.218 32 P CA -0.187 62.776 63.100 -0.229 0.000 0.780 32 P CB 0.164 31.618 31.700 -0.411 0.000 0.901 33 F N -0.011 119.709 119.950 -0.385 0.000 2.620 33 F HA 0.701 5.232 4.527 0.007 0.000 0.320 33 F C -1.343 174.119 175.800 -0.563 0.000 1.069 33 F CA -1.653 56.164 58.000 -0.304 0.000 0.953 33 F CB 0.895 39.846 39.000 -0.081 0.000 1.322 33 F HN 0.120 nan 8.300 nan 0.000 0.479 34 Y N 0.389 120.771 120.300 0.138 0.000 2.364 34 Y HA 0.552 5.107 4.550 0.008 0.000 0.340 34 Y C 0.047 176.035 175.900 0.147 0.000 0.975 34 Y CA -1.040 57.083 58.100 0.039 0.000 1.089 34 Y CB 2.035 40.526 38.460 0.052 0.000 1.192 34 Y HN 0.782 nan 8.280 nan 0.000 0.454 35 S N 3.104 118.912 115.700 0.179 0.000 2.438 35 S HA 0.150 4.625 4.470 0.009 0.000 0.316 35 S C 0.545 175.250 174.600 0.176 0.000 1.084 35 S CA -0.546 57.787 58.200 0.221 0.000 1.107 35 S CB 0.153 63.463 63.200 0.184 0.000 0.981 35 S HN 0.691 nan 8.310 nan 0.000 0.466 36 Y N 5.390 125.707 120.300 0.028 0.000 2.128 36 Y HA -0.110 4.445 4.550 0.009 0.000 0.284 36 Y C 1.202 176.955 175.900 -0.245 0.000 1.154 36 Y CA 1.852 59.849 58.100 -0.170 0.000 1.149 36 Y CB -0.289 37.968 38.460 -0.339 0.000 0.976 36 Y HN 0.845 nan 8.280 nan 0.000 0.505 37 W N -0.587 120.741 121.300 0.046 0.000 2.381 37 W HA -0.135 4.531 4.660 0.009 0.000 0.301 37 W C 2.260 178.738 176.519 -0.069 0.000 1.205 37 W CA 0.890 58.203 57.345 -0.054 0.000 1.285 37 W CB -0.734 28.759 29.460 0.055 0.000 1.133 37 W HN 0.124 nan 8.180 nan 0.000 0.521 38 L N 0.799 122.126 121.223 0.173 0.000 2.079 38 L HA 0.004 4.349 4.340 0.009 0.000 0.210 38 L C 2.243 179.122 176.870 0.015 0.000 1.081 38 L CA 2.339 57.232 54.840 0.088 0.000 0.752 38 L CB -1.268 40.833 42.059 0.070 0.000 0.896 38 L HN 0.015 nan 8.230 nan 0.000 0.433 39 G N -1.106 107.665 108.800 -0.047 0.000 2.625 39 G HA2 -0.177 3.789 3.960 0.009 0.000 0.214 39 G HA3 -0.177 3.789 3.960 0.009 0.000 0.214 39 G C 1.540 176.371 174.900 -0.114 0.000 1.132 39 G CA 0.270 45.323 45.100 -0.079 0.000 0.782 39 G HN 0.309 nan 8.290 nan 0.000 0.538 40 K N 0.251 120.578 120.400 -0.123 0.000 2.155 40 K HA -0.004 4.321 4.320 0.009 0.000 0.203 40 K C 1.772 178.413 176.600 0.068 0.000 1.052 40 K CA 0.952 57.227 56.287 -0.020 0.000 0.948 40 K CB 0.047 32.565 32.500 0.029 0.000 0.728 40 K HN 0.625 nan 8.250 nan 0.000 0.448 41 I N -4.094 116.506 120.570 0.050 0.000 4.147 41 I HA 0.370 4.546 4.170 0.009 0.000 0.329 41 I C 0.428 176.562 176.117 0.029 0.000 1.424 41 I CA -0.554 60.778 61.300 0.053 0.000 1.127 41 I CB 1.303 39.341 38.000 0.064 0.000 1.128 41 I HN -0.060 nan 8.210 nan 0.000 0.417 42 G N -0.490 108.321 108.800 0.017 0.000 2.606 42 G HA2 0.239 4.204 3.960 0.009 0.000 0.300 42 G HA3 0.239 4.204 3.960 0.009 0.000 0.300 42 G C -1.972 172.931 174.900 0.005 0.000 1.360 42 G CA -0.641 44.466 45.100 0.012 0.000 0.783 42 G HN -0.023 nan 8.290 nan 0.000 0.484 43 D N 0.208 120.611 120.400 0.005 0.000 2.455 43 D HA 0.329 4.975 4.640 0.009 0.000 0.241 43 D C 1.435 177.736 176.300 0.002 0.000 1.138 43 D CA 0.538 54.544 54.000 0.009 0.000 0.877 43 D CB 1.680 42.482 40.800 0.004 0.000 1.187 43 D HN 0.464 nan 8.370 nan 0.000 0.451 44 A N 4.169 127.015 122.820 0.043 0.000 2.119 44 A HA -0.103 4.223 4.320 0.009 0.000 0.216 44 A C 1.201 178.759 177.584 -0.042 0.000 1.152 44 A CA 0.522 52.595 52.037 0.061 0.000 0.708 44 A CB -0.101 19.002 19.000 0.171 0.000 0.805 44 A HN 0.694 nan 8.150 nan 0.000 0.460 45 Q N 0.349 120.092 119.800 -0.094 0.000 2.286 45 Q HA 0.500 4.845 4.340 0.009 0.000 0.257 45 Q C -1.323 174.402 176.000 -0.459 0.000 0.941 45 Q CA -0.073 55.457 55.803 -0.455 0.000 0.912 45 Q CB 0.425 28.999 28.738 -0.273 0.000 1.192 45 Q HN 0.510 nan 8.270 nan 0.000 0.410 46 I N 3.756 123.879 120.570 -0.745 0.000 2.406 46 I HA 0.551 4.726 4.170 0.009 0.000 0.290 46 I C 0.417 176.199 176.117 -0.557 0.000 0.999 46 I CA -0.326 60.564 61.300 -0.682 0.000 1.124 46 I CB 1.733 39.084 38.000 -1.082 0.000 1.289 46 I HN 0.943 nan 8.210 nan 0.000 0.441 47 G N 6.834 115.469 108.800 -0.276 0.000 2.828 47 G HA2 -0.126 3.839 3.960 0.009 0.000 0.463 47 G HA3 -0.126 3.839 3.960 0.009 0.000 0.463 47 G C -2.951 171.851 174.900 -0.163 0.000 1.394 47 G CA -1.018 43.990 45.100 -0.154 0.000 0.862 47 G HN 0.455 nan 8.290 nan 0.000 0.540 48 P HA 0.599 nan 4.420 nan 0.000 0.286 48 P C -0.084 177.211 177.300 -0.010 0.000 1.293 48 P CA -0.426 62.645 63.100 -0.048 0.000 0.770 48 P CB 0.900 32.582 31.700 -0.030 0.000 1.206 49 I N -1.132 119.446 120.570 0.014 0.000 2.689 49 I HA 0.331 4.507 4.170 0.009 0.000 0.299 49 I C -1.018 175.144 176.117 0.076 0.000 1.059 49 I CA -1.409 59.919 61.300 0.046 0.000 1.055 49 I CB 1.897 39.919 38.000 0.036 0.000 1.243 49 I HN 0.202 nan 8.210 nan 0.000 0.425 50 Y N 6.529 126.810 120.300 -0.033 0.000 2.335 50 Y HA 0.344 4.898 4.550 0.007 0.000 0.331 50 Y C -0.127 175.754 175.900 -0.030 0.000 1.094 50 Y CA -0.031 58.044 58.100 -0.041 0.000 1.253 50 Y CB 0.898 39.315 38.460 -0.071 0.000 1.203 50 Y HN 0.527 nan 8.280 nan 0.000 0.508 51 L N 4.499 125.332 121.223 -0.650 0.000 2.242 51 L HA 0.427 4.772 4.340 0.009 0.000 0.202 51 L C 1.058 177.433 176.870 -0.825 0.000 1.217 51 L CA 0.333 54.842 54.840 -0.552 0.000 1.714 51 L CB -0.874 40.975 42.059 -0.350 0.000 1.482 51 L HN 0.946 nan 8.230 nan 0.000 0.853 52 G N -1.404 106.972 108.800 -0.707 0.000 2.758 52 G HA2 -0.104 3.862 3.960 0.009 0.000 0.686 52 G HA3 -0.104 3.862 3.960 0.009 0.000 0.686 52 G C 0.356 175.202 174.900 -0.090 0.000 1.389 52 G CA -0.158 44.720 45.100 -0.371 0.000 0.845 52 G HN 0.650 nan 8.290 nan 0.000 0.572 53 A N 0.349 123.187 122.820 0.030 0.000 1.930 53 A HA 0.192 4.518 4.320 0.009 0.000 0.217 53 A C 2.790 180.427 177.584 0.087 0.000 1.175 53 A CA 2.971 55.035 52.037 0.046 0.000 0.627 53 A CB -0.754 18.278 19.000 0.054 0.000 0.815 53 A HN 2.304 nan 8.150 nan 0.000 0.443 54 S N -0.436 115.340 115.700 0.127 0.000 2.387 54 S HA 0.042 4.517 4.470 0.009 0.000 0.226 54 S C 2.038 176.762 174.600 0.207 0.000 1.026 54 S CA 1.151 59.453 58.200 0.170 0.000 0.972 54 S CB -1.082 62.217 63.200 0.164 0.000 0.814 54 S HN 0.621 nan 8.310 nan 0.000 0.477 55 G N 2.138 111.028 108.800 0.150 0.000 2.421 55 G HA2 -0.053 3.912 3.960 0.009 0.000 0.216 55 G HA3 -0.053 3.912 3.960 0.009 0.000 0.216 55 G C 1.413 176.526 174.900 0.355 0.000 1.171 55 G CA 0.924 46.181 45.100 0.262 0.000 0.775 55 G HN 0.540 nan 8.290 nan 0.000 0.543 56 I N 1.453 122.115 120.570 0.153 0.000 2.179 56 I HA -0.199 3.977 4.170 0.009 0.000 0.242 56 I C 3.303 179.495 176.117 0.124 0.000 1.088 56 I CA 1.029 62.394 61.300 0.109 0.000 1.357 56 I CB -0.224 37.779 38.000 0.004 0.000 1.051 56 I HN 0.246 nan 8.210 nan 0.000 0.409 57 A N 0.738 123.610 122.820 0.086 0.000 1.902 57 A HA -0.189 4.137 4.320 0.009 0.000 0.217 57 A C 2.554 180.213 177.584 0.124 0.000 1.181 57 A CA 1.904 53.915 52.037 -0.043 0.000 0.623 57 A CB -0.856 18.182 19.000 0.063 0.000 0.818 57 A HN 0.444 nan 8.150 nan 0.000 0.443 58 A N -1.116 121.930 122.820 0.377 0.000 1.883 58 A HA -0.075 4.250 4.320 0.009 0.000 0.217 58 A C 2.010 179.755 177.584 0.269 0.000 1.186 58 A CA 1.599 53.909 52.037 0.456 0.000 0.624 58 A CB -0.811 18.608 19.000 0.697 0.000 0.822 58 A HN 0.487 nan 8.150 nan 0.000 0.444 59 F N 0.068 120.125 119.950 0.179 0.000 2.134 59 F HA -0.131 4.403 4.527 0.012 0.000 0.299 59 F C 2.792 178.605 175.800 0.023 0.000 1.097 59 F CA 1.201 59.251 58.000 0.084 0.000 1.264 59 F CB -0.267 38.776 39.000 0.070 0.000 1.001 59 F HN 0.280 nan 8.300 nan 0.000 0.479 60 A N -0.059 122.825 122.820 0.106 0.000 1.858 60 A HA -0.168 4.158 4.320 0.009 0.000 0.216 60 A C 1.987 179.556 177.584 -0.024 0.000 1.190 60 A CA 1.556 53.563 52.037 -0.050 0.000 0.617 60 A CB -1.245 17.624 19.000 -0.217 0.000 0.827 60 A HN 0.282 nan 8.150 nan 0.000 0.443 61 F N 0.462 120.479 119.950 0.111 0.000 2.102 61 F HA -0.034 4.499 4.527 0.011 0.000 0.298 61 F C 2.715 178.551 175.800 0.060 0.000 1.105 61 F CA 0.822 58.922 58.000 0.166 0.000 1.239 61 F CB -1.296 37.838 39.000 0.224 0.000 0.991 61 F HN 0.259 nan 8.300 nan 0.000 0.474 62 G N -0.911 108.001 108.800 0.186 0.000 2.418 62 G HA2 -0.231 3.735 3.960 0.009 0.000 0.217 62 G HA3 -0.231 3.735 3.960 0.009 0.000 0.217 62 G C 1.892 176.749 174.900 -0.071 0.000 1.158 62 G CA 1.166 46.264 45.100 -0.004 0.000 0.771 62 G HN 0.366 nan 8.290 nan 0.000 0.545 63 S N 0.379 116.039 115.700 -0.067 0.000 2.370 63 S HA -0.136 4.339 4.470 0.009 0.000 0.226 63 S C 2.550 177.083 174.600 -0.111 0.000 1.033 63 S CA 1.760 59.920 58.200 -0.067 0.000 1.011 63 S CB -0.512 62.679 63.200 -0.014 0.000 0.852 63 S HN 0.481 nan 8.310 nan 0.000 0.457 64 T N 2.507 116.965 114.554 -0.159 0.000 2.684 64 T HA -0.094 4.261 4.350 0.009 0.000 0.267 64 T C 2.175 176.694 174.700 -0.301 0.000 1.036 64 T CA 1.299 63.201 62.100 -0.331 0.000 1.148 64 T CB -0.616 67.833 68.868 -0.698 0.000 0.863 64 T HN 0.480 nan 8.240 nan 0.000 0.436 65 A N 1.309 124.018 122.820 -0.186 0.000 1.865 65 A HA -0.091 4.235 4.320 0.009 0.000 0.217 65 A C 2.308 179.755 177.584 -0.229 0.000 1.191 65 A CA 1.556 53.495 52.037 -0.163 0.000 0.623 65 A CB -0.939 17.992 19.000 -0.114 0.000 0.826 65 A HN 0.530 nan 8.150 nan 0.000 0.444 66 I N -0.837 119.628 120.570 -0.175 0.000 2.208 66 I HA -0.254 3.922 4.170 0.009 0.000 0.245 66 I C 2.425 178.488 176.117 -0.090 0.000 1.097 66 I CA 1.342 62.562 61.300 -0.134 0.000 1.363 66 I CB -0.325 37.623 38.000 -0.086 0.000 1.051 66 I HN 0.412 nan 8.210 nan 0.000 0.413 67 L N 0.942 122.108 121.223 -0.094 0.000 2.046 67 L HA -0.160 4.186 4.340 0.009 0.000 0.208 67 L C 2.305 179.134 176.870 -0.069 0.000 1.077 67 L CA 1.796 56.600 54.840 -0.058 0.000 0.747 67 L CB -0.480 41.526 42.059 -0.088 0.000 0.896 67 L HN 0.123 nan 8.230 nan 0.000 0.432 68 I N -0.730 119.748 120.570 -0.153 0.000 2.163 68 I HA -0.351 3.825 4.170 0.009 0.000 0.243 68 I C 2.410 178.454 176.117 -0.122 0.000 1.085 68 I CA 1.776 62.962 61.300 -0.190 0.000 1.347 68 I CB -0.330 37.598 38.000 -0.121 0.000 1.044 68 I HN 0.234 nan 8.210 nan 0.000 0.408 69 I N 0.372 120.850 120.570 -0.154 0.000 2.142 69 I HA -0.314 3.862 4.170 0.009 0.000 0.240 69 I C 2.454 178.581 176.117 0.017 0.000 1.078 69 I CA 1.577 62.802 61.300 -0.125 0.000 1.343 69 I CB -0.363 37.482 38.000 -0.259 0.000 1.046 69 I HN 0.183 nan 8.210 nan 0.000 0.405 70 L N -0.621 120.643 121.223 0.068 0.000 2.083 70 L HA -0.227 4.118 4.340 0.009 0.000 0.209 70 L C 2.554 179.518 176.870 0.156 0.000 1.083 70 L CA 1.371 56.326 54.840 0.191 0.000 0.752 70 L CB -0.550 41.621 42.059 0.187 0.000 0.899 70 L HN 0.191 nan 8.230 nan 0.000 0.433 71 F N 0.845 120.778 119.950 -0.027 0.000 2.134 71 F HA -0.208 4.324 4.527 0.009 0.000 0.299 71 F C 2.509 178.293 175.800 -0.027 0.000 1.097 71 F CA 1.506 59.492 58.000 -0.024 0.000 1.264 71 F CB -0.143 38.781 39.000 -0.127 0.000 1.001 71 F HN 0.116 nan 8.300 nan 0.000 0.479 72 N N 0.093 118.884 118.700 0.151 0.000 2.188 72 N HA -0.171 4.574 4.740 0.009 0.000 0.184 72 N C 1.885 177.430 175.510 0.059 0.000 1.018 72 N CA 1.655 54.760 53.050 0.092 0.000 0.858 72 N CB -0.254 38.283 38.487 0.083 0.000 0.989 72 N HN 0.374 nan 8.380 nan 0.000 0.426 73 M N 0.740 120.397 119.600 0.094 0.000 2.086 73 M HA -0.119 4.367 4.480 0.009 0.000 0.261 73 M C 2.408 178.804 176.300 0.161 0.000 1.067 73 M CA 1.442 56.823 55.300 0.134 0.000 1.116 73 M CB -0.296 32.410 32.600 0.178 0.000 1.348 73 M HN 0.107 nan 8.290 nan 0.000 0.407 74 A N 0.521 123.398 122.820 0.095 0.000 1.908 74 A HA -0.105 4.220 4.320 0.009 0.000 0.218 74 A C 2.395 179.487 177.584 -0.819 0.000 1.181 74 A CA 2.034 53.930 52.037 -0.235 0.000 0.627 74 A CB -1.053 17.683 19.000 -0.439 0.000 0.818 74 A HN 0.514 nan 8.150 nan 0.000 0.445 75 A N -0.617 121.636 122.820 -0.945 0.000 1.940 75 A HA -0.218 4.107 4.320 0.009 0.000 0.219 75 A C 1.962 179.349 177.584 -0.328 0.000 1.176 75 A CA 1.807 53.309 52.037 -0.891 0.000 0.631 75 A CB -0.552 18.320 19.000 -0.213 0.000 0.814 75 A HN 0.659 nan 8.150 nan 0.000 0.446 76 E N -0.353 119.769 120.200 -0.131 0.000 2.204 76 E HA -0.122 4.234 4.350 0.009 0.000 0.195 76 E C 1.271 177.883 176.600 0.022 0.000 0.990 76 E CA 1.437 57.845 56.400 0.012 0.000 0.821 76 E CB -0.067 29.683 29.700 0.084 0.000 0.750 76 E HN 0.604 nan 8.360 nan 0.000 0.477 77 V N -2.637 117.271 119.914 -0.009 0.000 3.177 77 V HA 0.142 4.267 4.120 0.009 0.000 0.342 77 V C 0.405 176.540 176.094 0.069 0.000 1.379 77 V CA 0.049 62.382 62.300 0.054 0.000 1.191 77 V CB -0.360 31.537 31.823 0.123 0.000 1.167 77 V HN 0.368 nan 8.190 nan 0.000 0.471 78 H N 0.637 119.611 119.070 -0.160 0.000 2.791 78 H HA -0.266 4.296 4.556 0.010 0.000 0.302 78 H C 0.276 175.632 175.328 0.047 0.000 1.198 78 H CA 0.849 56.859 56.048 -0.062 0.000 1.145 78 H CB -1.116 28.672 29.762 0.042 0.000 1.385 78 H HN 0.730 nan 8.280 nan 0.000 0.409 79 F N -1.265 118.649 119.950 -0.059 0.000 3.093 79 F HA -0.250 4.283 4.527 0.009 0.000 0.287 79 F C 0.831 176.581 175.800 -0.084 0.000 0.882 79 F CA 1.542 59.455 58.000 -0.146 0.000 1.063 79 F CB -1.187 37.660 39.000 -0.254 0.000 1.097 79 F HN 0.375 nan 8.300 nan 0.000 0.604 80 D N 1.909 122.370 120.400 0.102 0.000 2.347 80 D HA 0.164 4.810 4.640 0.009 0.000 0.235 80 D C -1.215 175.166 176.300 0.136 0.000 1.149 80 D CA -1.770 52.296 54.000 0.110 0.000 0.850 80 D CB 1.507 42.383 40.800 0.125 0.000 1.061 80 D HN -0.030 nan 8.370 nan 0.000 0.487 81 P HA -0.149 nan 4.420 nan 0.000 0.216 81 P C 1.721 179.145 177.300 0.207 0.000 1.153 81 P CA 0.275 63.447 63.100 0.119 0.000 0.848 81 P CB 0.476 32.198 31.700 0.036 0.000 0.787 82 L N -0.008 121.299 121.223 0.140 0.000 2.046 82 L HA -0.154 4.191 4.340 0.009 0.000 0.208 82 L C 2.391 179.387 176.870 0.210 0.000 1.077 82 L CA 2.017 56.944 54.840 0.144 0.000 0.747 82 L CB -1.459 40.646 42.059 0.077 0.000 0.896 82 L HN -0.152 nan 8.230 nan 0.000 0.432 83 Q N -1.296 118.614 119.800 0.184 0.000 2.167 83 Q HA -0.201 4.145 4.340 0.009 0.000 0.202 83 Q C 2.206 178.346 176.000 0.235 0.000 0.970 83 Q CA 1.651 57.556 55.803 0.171 0.000 0.855 83 Q CB -0.685 28.129 28.738 0.127 0.000 0.911 83 Q HN 0.562 nan 8.270 nan 0.000 0.438 84 F N 0.464 120.501 119.950 0.145 0.000 2.069 84 F HA -0.252 4.280 4.527 0.009 0.000 0.298 84 F C 2.068 178.029 175.800 0.268 0.000 1.113 84 F CA 1.340 59.453 58.000 0.189 0.000 1.214 84 F CB -0.389 38.703 39.000 0.154 0.000 0.978 84 F HN 0.062 nan 8.300 nan 0.000 0.474 85 F N 1.069 121.171 119.950 0.252 0.000 2.102 85 F HA -0.159 4.374 4.527 0.009 0.000 0.298 85 F C 2.785 178.623 175.800 0.063 0.000 1.105 85 F CA 2.076 60.144 58.000 0.112 0.000 1.239 85 F CB -0.586 38.478 39.000 0.107 0.000 0.991 85 F HN -0.120 nan 8.300 nan 0.000 0.474 86 R N 0.229 120.881 120.500 0.254 0.000 2.083 86 R HA -0.193 4.153 4.340 0.009 0.000 0.237 86 R C 1.847 178.187 176.300 0.067 0.000 1.137 86 R CA 2.187 58.361 56.100 0.125 0.000 0.951 86 R CB -0.397 29.969 30.300 0.110 0.000 0.851 86 R HN 0.428 nan 8.270 nan 0.000 0.434 87 Q N -0.744 119.112 119.800 0.094 0.000 2.319 87 Q HA -0.012 4.333 4.340 0.009 0.000 0.202 87 Q C 1.380 177.551 176.000 0.286 0.000 0.896 87 Q CA -0.148 55.752 55.803 0.162 0.000 0.942 87 Q CB 0.152 28.934 28.738 0.074 0.000 1.083 87 Q HN 0.258 nan 8.270 nan 0.000 0.510 88 F N 1.075 120.987 119.950 -0.063 0.000 2.063 88 F HA -0.338 4.195 4.527 0.009 0.000 0.297 88 F C 1.466 177.307 175.800 0.069 0.000 1.099 88 F CA 1.667 59.554 58.000 -0.188 0.000 1.220 88 F CB -0.134 38.666 39.000 -0.334 0.000 0.972 88 F HN 0.072 nan 8.300 nan 0.000 0.487 89 F N -0.703 119.147 119.950 -0.168 0.000 2.250 89 F HA -0.224 4.309 4.527 0.009 0.000 0.301 89 F C 2.164 177.657 175.800 -0.512 0.000 1.077 89 F CA 0.636 58.260 58.000 -0.626 0.000 1.348 89 F CB -1.308 37.004 39.000 -1.147 0.000 1.040 89 F HN 0.200 nan 8.300 nan 0.000 0.509 90 W N 0.175 121.557 121.300 0.137 0.000 2.905 90 W HA 0.158 4.824 4.660 0.009 0.000 0.251 90 W C 0.366 176.940 176.519 0.091 0.000 1.305 90 W CA 0.123 57.621 57.345 0.255 0.000 1.465 90 W CB -0.321 29.287 29.460 0.248 0.000 1.122 90 W HN -0.156 nan 8.180 nan 0.000 0.659 91 L N 0.146 121.423 121.223 0.089 0.000 2.399 91 L HA 0.706 5.052 4.340 0.009 0.000 0.266 91 L C 0.715 177.519 176.870 -0.110 0.000 1.114 91 L CA -0.105 54.733 54.840 -0.004 0.000 0.804 91 L CB 0.561 42.544 42.059 -0.127 0.000 1.146 91 L HN -0.240 nan 8.230 nan 0.000 0.451 92 G N 1.436 110.190 108.800 -0.076 0.000 2.623 92 G HA2 0.547 4.513 3.960 0.009 0.000 0.290 92 G HA3 0.547 4.513 3.960 0.009 0.000 0.290 92 G C -2.323 172.450 174.900 -0.211 0.000 1.437 92 G CA -0.536 44.403 45.100 -0.268 0.000 0.798 92 G HN 0.307 nan 8.290 nan 0.000 0.488 93 L N 0.585 121.706 121.223 -0.170 0.000 2.343 93 L HA 0.734 5.080 4.340 0.009 0.000 0.278 93 L C -1.545 175.381 176.870 0.092 0.000 0.996 93 L CA -1.298 53.600 54.840 0.097 0.000 0.831 93 L CB 0.707 42.936 42.059 0.284 0.000 1.232 93 L HN 0.510 nan 8.230 nan 0.000 0.413 94 Y N 5.931 126.377 120.300 0.242 0.000 2.361 94 Y HA 0.623 5.179 4.550 0.010 0.000 0.332 94 Y C -1.911 173.852 175.900 -0.228 0.000 1.101 94 Y CA -2.106 56.000 58.100 0.009 0.000 1.137 94 Y CB 1.072 39.547 38.460 0.026 0.000 1.207 94 Y HN 0.550 nan 8.280 nan 0.000 0.463 95 P HA 0.053 nan 4.420 nan 0.000 0.273 95 P C -2.637 174.523 177.300 -0.233 0.000 1.250 95 P CA -1.433 61.093 63.100 -0.956 0.000 0.793 95 P CB -0.292 30.601 31.700 -1.344 0.000 1.011 96 P HA 0.062 nan 4.420 nan 0.000 0.268 96 P C 0.261 177.580 177.300 0.030 0.000 1.204 96 P CA 0.369 63.526 63.100 0.094 0.000 0.768 96 P CB 0.671 32.549 31.700 0.297 0.000 0.842 97 K N 1.602 122.019 120.400 0.028 0.000 2.211 97 K HA 0.140 4.466 4.320 0.009 0.000 0.201 97 K C 1.141 177.686 176.600 -0.092 0.000 1.052 97 K CA 0.403 56.671 56.287 -0.031 0.000 0.973 97 K CB 0.143 32.626 32.500 -0.028 0.000 0.766 97 K HN 0.526 nan 8.250 nan 0.000 0.466 98 A N 1.345 124.060 122.820 -0.175 0.000 2.304 98 A HA 0.174 4.500 4.320 0.009 0.000 0.271 98 A C -0.434 176.817 177.584 -0.555 0.000 1.091 98 A CA -0.281 51.509 52.037 -0.411 0.000 0.812 98 A CB 0.630 19.257 19.000 -0.621 0.000 1.056 98 A HN 0.070 nan 8.150 nan 0.000 0.489 99 Q N 0.407 119.936 119.800 -0.450 0.000 2.361 99 Q HA 0.416 4.762 4.340 0.009 0.000 0.250 99 Q C -1.424 174.367 176.000 -0.349 0.000 1.023 99 Q CA 0.627 56.254 55.803 -0.294 0.000 0.915 99 Q CB 0.021 28.667 28.738 -0.153 0.000 1.238 99 Q HN 0.621 nan 8.270 nan 0.000 0.451 100 Y N 2.674 123.002 120.300 0.046 0.000 2.531 100 Y HA 0.400 4.956 4.550 0.009 0.000 0.249 100 Y C 1.418 177.351 175.900 0.055 0.000 1.168 100 Y CA 0.085 58.218 58.100 0.054 0.000 1.226 100 Y CB 0.481 38.986 38.460 0.074 0.000 1.177 100 Y HN 0.865 nan 8.280 nan 0.000 0.527 101 G N 0.994 109.870 108.800 0.126 0.000 2.556 101 G HA2 -0.325 3.641 3.960 0.009 0.000 0.283 101 G HA3 -0.325 3.641 3.960 0.009 0.000 0.283 101 G C 0.720 175.654 174.900 0.055 0.000 1.177 101 G CA 0.463 45.594 45.100 0.052 0.000 0.978 101 G HN 0.060 nan 8.290 nan 0.000 0.554 102 M N 2.793 122.394 119.600 0.002 0.000 2.431 102 M HA 0.269 4.754 4.480 0.009 0.000 0.237 102 M C 1.648 178.096 176.300 0.247 0.000 1.130 102 M CA 0.327 55.597 55.300 -0.050 0.000 1.002 102 M CB -0.531 31.981 32.600 -0.147 0.000 1.524 102 M HN 0.826 nan 8.290 nan 0.000 0.482 103 G N 1.403 110.347 108.800 0.241 0.000 2.340 103 G HA2 0.283 4.249 3.960 0.009 0.000 0.245 103 G HA3 0.283 4.249 3.960 0.009 0.000 0.245 103 G C 0.091 175.135 174.900 0.239 0.000 1.294 103 G CA -0.491 44.734 45.100 0.208 0.000 0.896 103 G HN 0.400 nan 8.290 nan 0.000 0.522 104 I N 4.284 124.917 120.570 0.105 0.000 2.664 104 I HA 0.033 4.209 4.170 0.009 0.000 0.284 104 I C -1.539 174.483 176.117 -0.157 0.000 1.154 104 I CA -1.038 60.237 61.300 -0.041 0.000 1.402 104 I CB 0.518 38.462 38.000 -0.095 0.000 1.395 104 I HN 0.302 nan 8.210 nan 0.000 0.545 105 P HA 0.276 nan 4.420 nan 0.000 0.276 105 P C -2.509 174.549 177.300 -0.403 0.000 1.252 105 P CA -1.520 61.329 63.100 -0.419 0.000 0.802 105 P CB -0.209 31.365 31.700 -0.211 0.000 1.035 106 P HA 0.061 nan 4.420 nan 0.000 0.266 106 P C 1.098 178.224 177.300 -0.291 0.000 1.195 106 P CA 0.224 63.117 63.100 -0.346 0.000 0.768 106 P CB 0.263 31.713 31.700 -0.417 0.000 0.838 107 L N 2.210 123.299 121.223 -0.224 0.000 2.051 107 L HA -0.271 4.075 4.340 0.009 0.000 0.214 107 L C 2.481 179.367 176.870 0.028 0.000 1.076 107 L CA 1.825 56.492 54.840 -0.287 0.000 0.758 107 L CB -0.981 40.852 42.059 -0.375 0.000 0.890 107 L HN 0.674 nan 8.230 nan 0.000 0.433 108 H N -1.563 117.575 119.070 0.114 0.000 2.524 108 H HA -0.065 4.496 4.556 0.009 0.000 0.282 108 H C 0.075 175.519 175.328 0.194 0.000 1.016 108 H CA 1.044 57.216 56.048 0.206 0.000 1.270 108 H CB -0.044 29.819 29.762 0.169 0.000 1.394 108 H HN 0.287 nan 8.280 nan 0.000 0.568 109 D N -0.785 119.374 120.400 -0.403 0.000 2.613 109 D HA 0.274 4.919 4.640 0.009 0.000 0.312 109 D C 0.926 177.226 176.300 -0.000 0.000 1.202 109 D CA 0.263 54.177 54.000 -0.142 0.000 0.825 109 D CB -0.098 40.596 40.800 -0.177 0.000 1.113 109 D HN 0.523 nan 8.370 nan 0.000 0.502 110 G N 0.346 109.202 108.800 0.093 0.000 2.253 110 G HA2 -0.231 3.734 3.960 0.009 0.000 0.209 110 G HA3 -0.231 3.734 3.960 0.009 0.000 0.209 110 G C 1.272 176.278 174.900 0.177 0.000 0.997 110 G CA 0.209 45.403 45.100 0.156 0.000 0.640 110 G HN 0.592 nan 8.290 nan 0.000 0.496 111 G N 0.082 108.880 108.800 -0.004 0.000 2.433 111 G HA2 -0.075 3.890 3.960 0.009 0.000 0.216 111 G HA3 -0.075 3.890 3.960 0.009 0.000 0.216 111 G C 1.468 176.303 174.900 -0.109 0.000 1.186 111 G CA 1.467 46.478 45.100 -0.149 0.000 0.779 111 G HN 0.542 nan 8.290 nan 0.000 0.543 112 W N -0.546 120.810 121.300 0.093 0.000 2.374 112 W HA 0.025 4.690 4.660 0.009 0.000 0.288 112 W C 2.283 178.876 176.519 0.124 0.000 1.218 112 W CA 0.266 57.666 57.345 0.092 0.000 1.245 112 W CB -0.220 29.309 29.460 0.116 0.000 1.126 112 W HN 0.363 nan 8.180 nan 0.000 0.545 113 W N 0.251 121.702 121.300 0.252 0.000 2.358 113 W HA -0.212 4.454 4.660 0.010 0.000 0.303 113 W C 2.104 178.705 176.519 0.136 0.000 1.208 113 W CA 1.438 58.929 57.345 0.243 0.000 1.274 113 W CB -0.723 28.852 29.460 0.191 0.000 1.138 113 W HN -0.160 nan 8.180 nan 0.000 0.515 114 L N 0.897 122.102 121.223 -0.029 0.000 2.093 114 L HA -0.102 4.243 4.340 0.009 0.000 0.208 114 L C 2.567 179.211 176.870 -0.377 0.000 1.085 114 L CA 2.326 56.882 54.840 -0.474 0.000 0.755 114 L CB -0.996 40.798 42.059 -0.441 0.000 0.904 114 L HN 0.222 nan 8.230 nan 0.000 0.435 115 M N -1.314 118.189 119.600 -0.161 0.000 2.086 115 M HA -0.184 4.302 4.480 0.009 0.000 0.261 115 M C 2.165 178.507 176.300 0.070 0.000 1.067 115 M CA 1.945 57.224 55.300 -0.034 0.000 1.116 115 M CB -0.143 32.524 32.600 0.112 0.000 1.348 115 M HN 0.323 nan 8.290 nan 0.000 0.407 116 A N 0.148 122.986 122.820 0.031 0.000 1.908 116 A HA -0.088 4.237 4.320 0.009 0.000 0.218 116 A C 2.274 179.776 177.584 -0.137 0.000 1.181 116 A CA 1.913 53.892 52.037 -0.098 0.000 0.627 116 A CB -1.751 17.014 19.000 -0.391 0.000 0.818 116 A HN 0.646 nan 8.150 nan 0.000 0.445 117 G N -0.164 108.511 108.800 -0.208 0.000 2.440 117 G HA2 -0.184 3.782 3.960 0.009 0.000 0.218 117 G HA3 -0.184 3.782 3.960 0.009 0.000 0.218 117 G C 1.495 176.246 174.900 -0.248 0.000 1.154 117 G CA 1.280 46.231 45.100 -0.248 0.000 0.767 117 G HN 0.528 nan 8.290 nan 0.000 0.552 118 L N -0.368 120.672 121.223 -0.305 0.000 1.989 118 L HA 0.074 4.420 4.340 0.009 0.000 0.211 118 L C 2.539 179.172 176.870 -0.395 0.000 1.071 118 L CA 1.743 56.360 54.840 -0.372 0.000 0.749 118 L CB -0.711 41.070 42.059 -0.464 0.000 0.890 118 L HN 0.179 nan 8.230 nan 0.000 0.431 119 F N -0.816 119.031 119.950 -0.171 0.000 2.186 119 F HA -0.195 4.337 4.527 0.009 0.000 0.299 119 F C 2.563 178.291 175.800 -0.120 0.000 1.090 119 F CA 1.798 59.718 58.000 -0.132 0.000 1.307 119 F CB -0.574 38.402 39.000 -0.039 0.000 1.019 119 F HN 0.178 nan 8.300 nan 0.000 0.489 120 M N -0.428 119.192 119.600 0.033 0.000 2.117 120 M HA -0.216 4.270 4.480 0.009 0.000 0.262 120 M C 2.018 178.294 176.300 -0.040 0.000 1.065 120 M CA 2.023 57.323 55.300 0.000 0.000 1.114 120 M CB -0.466 32.142 32.600 0.013 0.000 1.361 120 M HN 0.057 nan 8.290 nan 0.000 0.408 121 T N 1.826 116.313 114.554 -0.111 0.000 2.684 121 T HA -0.143 4.212 4.350 0.009 0.000 0.267 121 T C 1.760 176.365 174.700 -0.158 0.000 1.036 121 T CA 1.749 63.766 62.100 -0.138 0.000 1.148 121 T CB -0.503 68.258 68.868 -0.178 0.000 0.863 121 T HN 0.417 nan 8.240 nan 0.000 0.436 122 L N 0.801 121.852 121.223 -0.286 0.000 2.079 122 L HA -0.132 4.213 4.340 0.009 0.000 0.210 122 L C 2.880 179.670 176.870 -0.134 0.000 1.081 122 L CA 1.104 55.671 54.840 -0.454 0.000 0.752 122 L CB -0.681 40.672 42.059 -1.178 0.000 0.896 122 L HN 0.270 nan 8.230 nan 0.000 0.433 123 S N 0.033 115.766 115.700 0.054 0.000 2.368 123 S HA -0.121 4.355 4.470 0.009 0.000 0.225 123 S C 1.981 176.736 174.600 0.258 0.000 1.030 123 S CA 1.151 59.503 58.200 0.253 0.000 0.999 123 S CB -0.144 63.156 63.200 0.166 0.000 0.844 123 S HN 0.291 nan 8.310 nan 0.000 0.459 124 L N 0.577 121.895 121.223 0.158 0.000 2.056 124 L HA 0.022 4.367 4.340 0.009 0.000 0.207 124 L C 2.816 179.824 176.870 0.230 0.000 1.078 124 L CA 1.180 56.139 54.840 0.198 0.000 0.749 124 L CB -1.048 41.041 42.059 0.051 0.000 0.901 124 L HN 0.459 nan 8.230 nan 0.000 0.433 125 G N -0.869 108.006 108.800 0.126 0.000 2.422 125 G HA2 -0.223 3.743 3.960 0.009 0.000 0.218 125 G HA3 -0.223 3.743 3.960 0.009 0.000 0.218 125 G C 1.740 176.817 174.900 0.295 0.000 1.146 125 G CA 0.896 46.079 45.100 0.137 0.000 0.769 125 G HN 0.320 nan 8.290 nan 0.000 0.547 126 S N -0.631 115.264 115.700 0.324 0.000 2.348 126 S HA -0.115 4.361 4.470 0.009 0.000 0.221 126 S C 1.825 176.685 174.600 0.432 0.000 1.033 126 S CA 0.891 59.322 58.200 0.386 0.000 1.010 126 S CB -0.420 63.063 63.200 0.472 0.000 0.891 126 S HN 0.598 nan 8.310 nan 0.000 0.442 127 W N 0.508 122.003 121.300 0.325 0.000 2.338 127 W HA -0.199 4.467 4.660 0.010 0.000 0.304 127 W C 2.016 178.822 176.519 0.478 0.000 1.212 127 W CA 1.129 58.698 57.345 0.372 0.000 1.264 127 W CB -0.482 29.213 29.460 0.392 0.000 1.142 127 W HN 0.446 nan 8.180 nan 0.000 0.512 128 W N 1.096 122.683 121.300 0.479 0.000 2.335 128 W HA -0.257 4.410 4.660 0.010 0.000 0.311 128 W C 2.319 178.928 176.519 0.150 0.000 1.213 128 W CA 2.682 60.208 57.345 0.301 0.000 1.274 128 W CB -0.832 28.627 29.460 -0.003 0.000 1.148 128 W HN -0.244 nan 8.180 nan 0.000 0.498 129 I N 0.131 120.876 120.570 0.291 0.000 2.286 129 I HA -0.325 3.851 4.170 0.009 0.000 0.248 129 I C 2.690 178.794 176.117 -0.021 0.000 1.115 129 I CA 1.719 63.084 61.300 0.108 0.000 1.392 129 I CB -0.768 37.359 38.000 0.211 0.000 1.065 129 I HN 0.004 nan 8.210 nan 0.000 0.418 130 R N 0.977 121.440 120.500 -0.063 0.000 2.083 130 R HA -0.162 4.184 4.340 0.009 0.000 0.237 130 R C 2.277 178.408 176.300 -0.280 0.000 1.137 130 R CA 1.745 57.731 56.100 -0.191 0.000 0.951 130 R CB -0.241 29.766 30.300 -0.488 0.000 0.851 130 R HN 0.160 nan 8.270 nan 0.000 0.434 131 V N 0.253 119.954 119.914 -0.356 0.000 2.427 131 V HA -0.233 3.893 4.120 0.009 0.000 0.248 131 V C 1.960 177.855 176.094 -0.333 0.000 1.051 131 V CA 1.819 63.924 62.300 -0.324 0.000 1.048 131 V CB -0.640 31.048 31.823 -0.225 0.000 0.666 131 V HN 0.410 nan 8.190 nan 0.000 0.456 132 Y N 1.699 121.624 120.300 -0.625 0.000 2.153 132 Y HA -0.236 4.319 4.550 0.009 0.000 0.289 132 Y C 2.859 178.577 175.900 -0.303 0.000 1.127 132 Y CA 1.991 59.706 58.100 -0.642 0.000 1.131 132 Y CB -0.189 37.580 38.460 -1.151 0.000 0.995 132 Y HN 0.361 nan 8.280 nan 0.000 0.505 133 S N -0.026 115.689 115.700 0.026 0.000 2.406 133 S HA -0.105 4.370 4.470 0.009 0.000 0.228 133 S C 1.997 176.586 174.600 -0.019 0.000 1.020 133 S CA 0.516 58.825 58.200 0.182 0.000 0.965 133 S CB -0.343 63.083 63.200 0.377 0.000 0.798 133 S HN 0.337 nan 8.310 nan 0.000 0.488 134 R N 1.665 122.054 120.500 -0.184 0.000 2.115 134 R HA 0.180 4.526 4.340 0.009 0.000 0.230 134 R C 2.617 178.721 176.300 -0.328 0.000 1.111 134 R CA 1.319 57.213 56.100 -0.343 0.000 0.976 134 R CB -1.433 28.671 30.300 -0.327 0.000 0.870 134 R HN 0.607 nan 8.270 nan 0.000 0.445 135 A N 1.398 124.049 122.820 -0.282 0.000 1.873 135 A HA -0.138 4.187 4.320 0.009 0.000 0.215 135 A C 2.172 179.609 177.584 -0.245 0.000 1.186 135 A CA 1.037 52.921 52.037 -0.255 0.000 0.616 135 A CB -0.253 18.583 19.000 -0.272 0.000 0.823 135 A HN 0.116 nan 8.150 nan 0.000 0.442 136 R N -0.242 120.109 120.500 -0.249 0.000 2.081 136 R HA -0.067 4.279 4.340 0.009 0.000 0.235 136 R C 2.376 178.588 176.300 -0.147 0.000 1.131 136 R CA 1.407 57.430 56.100 -0.128 0.000 0.960 136 R CB -1.253 29.065 30.300 0.030 0.000 0.856 136 R HN 0.515 nan 8.270 nan 0.000 0.436 137 A N 1.038 123.625 122.820 -0.388 0.000 2.024 137 A HA -0.074 4.251 4.320 0.009 0.000 0.220 137 A C 2.060 179.377 177.584 -0.445 0.000 1.164 137 A CA 1.089 52.668 52.037 -0.764 0.000 0.643 137 A CB -0.342 17.685 19.000 -1.621 0.000 0.806 137 A HN 0.211 nan 8.150 nan 0.000 0.451 138 L N -1.318 119.703 121.223 -0.337 0.000 2.628 138 L HA 0.259 4.605 4.340 0.009 0.000 0.229 138 L C 1.388 178.163 176.870 -0.158 0.000 1.137 138 L CA 0.365 55.060 54.840 -0.242 0.000 0.909 138 L CB -0.019 41.900 42.059 -0.234 0.000 1.137 138 L HN 0.535 nan 8.230 nan 0.000 0.470 139 G N 1.073 109.792 108.800 -0.135 0.000 2.198 139 G HA2 -0.261 3.704 3.960 0.009 0.000 0.257 139 G HA3 -0.261 3.704 3.960 0.009 0.000 0.257 139 G C -0.074 174.779 174.900 -0.078 0.000 1.042 139 G CA 0.067 45.116 45.100 -0.084 0.000 0.791 139 G HN 0.255 nan 8.290 nan 0.000 0.502 140 L N -0.306 120.859 121.223 -0.098 0.000 2.334 140 L HA 0.776 5.121 4.340 0.009 0.000 0.270 140 L C 1.415 178.254 176.870 -0.052 0.000 1.018 140 L CA -0.804 53.991 54.840 -0.075 0.000 0.811 140 L CB 1.313 43.316 42.059 -0.092 0.000 1.271 140 L HN 0.208 nan 8.230 nan 0.000 0.443 141 G N -0.601 108.215 108.800 0.026 0.000 2.664 141 G HA2 0.264 4.229 3.960 0.009 0.000 0.242 141 G HA3 0.264 4.229 3.960 0.009 0.000 0.242 141 G C 0.587 175.541 174.900 0.089 0.000 1.225 141 G CA 0.051 45.222 45.100 0.119 0.000 0.849 141 G HN 0.725 nan 8.290 nan 0.000 0.581 142 T N -2.464 112.104 114.554 0.023 0.000 3.251 142 T HA 0.177 4.533 4.350 0.009 0.000 0.259 142 T C 1.235 176.026 174.700 0.151 0.000 0.998 142 T CA -0.054 62.009 62.100 -0.061 0.000 0.905 142 T CB -0.240 68.505 68.868 -0.206 0.000 1.067 142 T HN 0.519 nan 8.240 nan 0.000 0.569 143 H N 1.382 120.543 119.070 0.153 0.000 2.352 143 H HA 0.079 4.640 4.556 0.009 0.000 0.299 143 H C 1.922 177.565 175.328 0.525 0.000 1.097 143 H CA 1.733 57.941 56.048 0.266 0.000 1.311 143 H CB -0.403 29.328 29.762 -0.050 0.000 1.377 143 H HN 0.388 nan 8.280 nan 0.000 0.504 144 I N 0.200 121.019 120.570 0.415 0.000 2.179 144 I HA -0.271 3.904 4.170 0.009 0.000 0.242 144 I C 2.667 178.959 176.117 0.290 0.000 1.088 144 I CA 1.016 62.515 61.300 0.332 0.000 1.357 144 I CB -0.476 37.613 38.000 0.148 0.000 1.051 144 I HN 0.326 nan 8.210 nan 0.000 0.409 145 A N 0.382 123.251 122.820 0.082 0.000 1.948 145 A HA -0.243 4.082 4.320 0.009 0.000 0.220 145 A C 2.008 179.728 177.584 0.226 0.000 1.177 145 A CA 1.677 53.678 52.037 -0.059 0.000 0.636 145 A CB -1.172 17.484 19.000 -0.574 0.000 0.815 145 A HN 0.592 nan 8.150 nan 0.000 0.449 146 W N -0.349 121.292 121.300 0.568 0.000 2.436 146 W HA -0.072 4.594 4.660 0.010 0.000 0.284 146 W C 2.381 179.157 176.519 0.429 0.000 1.225 146 W CA 0.565 58.241 57.345 0.551 0.000 1.271 146 W CB -0.180 29.589 29.460 0.515 0.000 1.114 146 W HN 0.394 nan 8.180 nan 0.000 0.559 147 N N 0.617 119.658 118.700 0.568 0.000 2.084 147 N HA -0.218 4.528 4.740 0.009 0.000 0.190 147 N C 1.695 177.388 175.510 0.305 0.000 1.030 147 N CA 1.422 54.564 53.050 0.153 0.000 0.849 147 N CB -0.625 37.832 38.487 -0.051 0.000 1.012 147 N HN 0.051 nan 8.380 nan 0.000 0.423 148 F N 2.063 122.164 119.950 0.250 0.000 2.171 148 F HA 0.004 4.536 4.527 0.009 0.000 0.300 148 F C 2.325 178.329 175.800 0.339 0.000 1.090 148 F CA 1.100 59.272 58.000 0.287 0.000 1.293 148 F CB -1.002 38.190 39.000 0.320 0.000 1.013 148 F HN 0.094 nan 8.300 nan 0.000 0.486 149 A N 0.336 123.377 122.820 0.369 0.000 1.948 149 A HA -0.107 4.218 4.320 0.009 0.000 0.220 149 A C 2.491 180.154 177.584 0.132 0.000 1.177 149 A CA 2.123 54.229 52.037 0.115 0.000 0.636 149 A CB -1.505 17.642 19.000 0.245 0.000 0.815 149 A HN 0.472 nan 8.150 nan 0.000 0.449 150 A N -0.367 122.569 122.820 0.193 0.000 1.898 150 A HA 0.231 4.556 4.320 0.009 0.000 0.216 150 A C 2.499 180.211 177.584 0.212 0.000 1.181 150 A CA 1.881 54.018 52.037 0.167 0.000 0.620 150 A CB -0.960 18.076 19.000 0.061 0.000 0.819 150 A HN 1.046 nan 8.150 nan 0.000 0.442 151 A N 0.104 123.042 122.820 0.197 0.000 1.902 151 A HA -0.095 4.231 4.320 0.009 0.000 0.217 151 A C 2.117 179.814 177.584 0.188 0.000 1.181 151 A CA 1.546 53.724 52.037 0.235 0.000 0.623 151 A CB -0.618 18.558 19.000 0.293 0.000 0.818 151 A HN 0.494 nan 8.150 nan 0.000 0.443 152 I N -2.028 118.570 120.570 0.046 0.000 2.179 152 I HA -0.241 3.934 4.170 0.009 0.000 0.242 152 I C 2.343 178.463 176.117 0.005 0.000 1.088 152 I CA 1.643 62.906 61.300 -0.062 0.000 1.357 152 I CB -0.391 37.453 38.000 -0.259 0.000 1.051 152 I HN 0.413 nan 8.210 nan 0.000 0.409 153 F N 1.248 121.162 119.950 -0.060 0.000 2.120 153 F HA -0.326 4.206 4.527 0.009 0.000 0.300 153 F C 2.263 178.074 175.800 0.018 0.000 1.095 153 F CA 1.597 59.578 58.000 -0.032 0.000 1.249 153 F CB -0.491 38.505 39.000 -0.007 0.000 0.995 153 F HN 0.037 nan 8.300 nan 0.000 0.480 154 F N 0.199 120.145 119.950 -0.006 0.000 2.134 154 F HA -0.176 4.357 4.527 0.009 0.000 0.299 154 F C 2.129 177.849 175.800 -0.133 0.000 1.097 154 F CA 1.758 59.714 58.000 -0.074 0.000 1.264 154 F CB -1.012 38.002 39.000 0.023 0.000 1.001 154 F HN -0.172 nan 8.300 nan 0.000 0.479 155 V N 1.076 120.765 119.914 -0.376 0.000 2.332 155 V HA -0.329 3.797 4.120 0.009 0.000 0.248 155 V C 2.551 178.396 176.094 -0.415 0.000 1.055 155 V CA 2.100 64.142 62.300 -0.431 0.000 1.038 155 V CB -0.832 30.877 31.823 -0.190 0.000 0.651 155 V HN 0.408 nan 8.190 nan 0.000 0.450 156 L N -1.121 119.887 121.223 -0.358 0.000 2.131 156 L HA -0.192 4.153 4.340 0.009 0.000 0.210 156 L C 2.625 179.259 176.870 -0.395 0.000 1.092 156 L CA 1.289 55.925 54.840 -0.341 0.000 0.759 156 L CB -0.787 41.078 42.059 -0.322 0.000 0.903 156 L HN 0.389 nan 8.230 nan 0.000 0.435 157 C N 0.461 119.438 119.300 -0.538 0.000 2.436 157 C HA -0.156 4.309 4.460 0.009 0.000 0.277 157 C C 2.683 177.520 174.990 -0.255 0.000 1.241 157 C CA 0.934 59.710 59.018 -0.403 0.000 1.721 157 C CB -0.656 26.866 27.740 -0.363 0.000 2.043 157 C HN 0.607 nan 8.230 nan 0.000 0.472 158 I N -0.073 120.240 120.570 -0.427 0.000 2.676 158 I HA 0.112 4.287 4.170 0.009 0.000 0.259 158 I C 2.182 178.134 176.117 -0.274 0.000 1.194 158 I CA 1.874 62.950 61.300 -0.373 0.000 1.473 158 I CB -0.902 36.727 38.000 -0.618 0.000 1.096 158 I HN 0.262 nan 8.210 nan 0.000 0.443 159 G N 0.947 109.601 108.800 -0.244 0.000 2.441 159 G HA2 -0.109 3.857 3.960 0.009 0.000 0.212 159 G HA3 -0.109 3.857 3.960 0.009 0.000 0.212 159 G C 1.492 176.471 174.900 0.132 0.000 1.164 159 G CA 0.982 46.025 45.100 -0.094 0.000 0.811 159 G HN 0.683 nan 8.290 nan 0.000 0.535 160 C N -2.143 117.193 119.300 0.059 0.000 4.160 160 C HA 0.481 4.947 4.460 0.009 0.000 0.545 160 C C 2.381 177.349 174.990 -0.038 0.000 1.470 160 C CA -0.124 58.987 59.018 0.154 0.000 2.412 160 C CB -0.608 27.280 27.740 0.247 0.000 3.601 160 C HN 0.218 nan 8.230 nan 0.000 0.589 161 I N 2.021 122.535 120.570 -0.093 0.000 2.193 161 I HA -0.114 4.061 4.170 0.009 0.000 0.240 161 I C 2.844 178.902 176.117 -0.099 0.000 1.084 161 I CA 2.394 63.621 61.300 -0.122 0.000 1.365 161 I CB -0.771 37.127 38.000 -0.170 0.000 1.064 161 I HN 0.483 nan 8.210 nan 0.000 0.410 162 H N 2.134 121.150 119.070 -0.089 0.000 2.290 162 H HA -0.130 4.432 4.556 0.009 0.000 0.298 162 H C -0.734 174.574 175.328 -0.033 0.000 1.087 162 H CA 2.110 58.145 56.048 -0.022 0.000 1.291 162 H CB -1.302 28.521 29.762 0.103 0.000 1.369 162 H HN 0.057 nan 8.280 nan 0.000 0.492 163 P HA -0.154 nan 4.420 nan 0.000 0.216 163 P C 1.412 178.423 177.300 -0.482 0.000 1.153 163 P CA 2.512 65.435 63.100 -0.296 0.000 0.858 163 P CB -0.088 31.545 31.700 -0.110 0.000 0.789 164 T N -0.845 113.433 114.554 -0.460 0.000 2.857 164 T HA -0.019 4.336 4.350 0.009 0.000 0.266 164 T C 1.727 176.239 174.700 -0.313 0.000 1.048 164 T CA 0.899 62.742 62.100 -0.427 0.000 1.139 164 T CB -0.777 67.902 68.868 -0.316 0.000 0.874 164 T HN 0.059 nan 8.240 nan 0.000 0.455 165 L N 1.478 122.528 121.223 -0.290 0.000 2.093 165 L HA -0.041 4.304 4.340 0.009 0.000 0.208 165 L C 2.643 179.346 176.870 -0.278 0.000 1.085 165 L CA 0.930 55.615 54.840 -0.258 0.000 0.755 165 L CB -0.613 41.304 42.059 -0.236 0.000 0.904 165 L HN 0.256 nan 8.230 nan 0.000 0.435 166 V N -3.490 116.215 119.914 -0.349 0.000 3.406 166 V HA 0.364 4.490 4.120 0.009 0.000 0.263 166 V C 1.310 177.276 176.094 -0.213 0.000 1.172 166 V CA 0.509 62.649 62.300 -0.267 0.000 1.140 166 V CB -0.382 31.285 31.823 -0.259 0.000 0.784 166 V HN 0.500 nan 8.190 nan 0.000 0.467 167 G N 0.056 108.700 108.800 -0.260 0.000 2.171 167 G HA2 -0.185 3.781 3.960 0.009 0.000 0.238 167 G HA3 -0.185 3.781 3.960 0.009 0.000 0.238 167 G C 0.092 174.862 174.900 -0.216 0.000 1.039 167 G CA 0.446 45.406 45.100 -0.235 0.000 0.759 167 G HN 1.400 nan 8.290 nan 0.000 0.501 168 S N -1.526 114.026 115.700 -0.246 0.000 2.720 168 S HA 0.459 4.935 4.470 0.009 0.000 0.278 168 S C 0.691 175.250 174.600 -0.069 0.000 1.172 168 S CA -0.118 58.006 58.200 -0.127 0.000 1.019 168 S CB 0.466 63.642 63.200 -0.040 0.000 1.049 168 S HN 0.372 nan 8.310 nan 0.000 0.483 169 W N 2.834 124.174 121.300 0.067 0.000 2.468 169 W HA -0.084 4.581 4.660 0.009 0.000 0.262 169 W C 2.529 179.022 176.519 -0.043 0.000 1.241 169 W CA 0.721 58.121 57.345 0.090 0.000 1.232 169 W CB 0.072 29.635 29.460 0.171 0.000 1.124 169 W HN 0.880 nan 8.180 nan 0.000 0.597 170 S N 0.162 115.970 115.700 0.180 0.000 2.465 170 S HA -0.202 4.274 4.470 0.009 0.000 0.241 170 S C 1.305 175.963 174.600 0.097 0.000 1.000 170 S CA 1.309 59.545 58.200 0.061 0.000 0.964 170 S CB -0.318 62.907 63.200 0.041 0.000 0.763 170 S HN 0.372 nan 8.310 nan 0.000 0.512 171 E N 1.308 121.633 120.200 0.207 0.000 2.479 171 E HA 0.183 4.538 4.350 0.009 0.000 0.193 171 E C 1.199 178.101 176.600 0.503 0.000 1.049 171 E CA 0.232 56.894 56.400 0.437 0.000 0.870 171 E CB -0.054 29.993 29.700 0.579 0.000 0.944 171 E HN 0.643 nan 8.360 nan 0.000 0.492 172 G N 1.411 110.339 108.800 0.213 0.000 2.699 172 G HA2 0.182 4.147 3.960 0.009 0.000 0.246 172 G HA3 0.182 4.147 3.960 0.009 0.000 0.246 172 G C 0.213 174.924 174.900 -0.315 0.000 1.219 172 G CA -0.496 44.664 45.100 0.100 0.000 0.866 172 G HN -0.041 nan 8.290 nan 0.000 0.572 173 V N 2.614 122.190 119.914 -0.563 0.000 2.461 173 V HA 0.200 4.325 4.120 0.009 0.000 0.275 173 V C -1.723 174.158 176.094 -0.354 0.000 1.047 173 V CA -1.232 60.502 62.300 -0.944 0.000 0.955 173 V CB 1.276 32.429 31.823 -1.117 0.000 0.988 173 V HN 0.536 nan 8.190 nan 0.000 0.471 174 P HA 0.169 nan 4.420 nan 0.000 0.269 174 P C -0.706 176.441 177.300 -0.256 0.000 1.215 174 P CA -0.161 62.840 63.100 -0.164 0.000 0.780 174 P CB 0.292 31.908 31.700 -0.140 0.000 0.898 175 F N 1.266 121.235 119.950 0.032 0.000 2.410 175 F HA 0.602 5.134 4.527 0.010 0.000 0.348 175 F C 1.385 177.072 175.800 -0.188 0.000 1.106 175 F CA 0.793 58.738 58.000 -0.092 0.000 1.163 175 F CB 0.490 39.450 39.000 -0.067 0.000 1.129 175 F HN 0.481 nan 8.300 nan 0.000 0.516 176 G N 2.830 111.597 108.800 -0.054 0.000 2.321 176 G HA2 0.094 4.059 3.960 0.009 0.000 0.339 176 G HA3 0.094 4.059 3.960 0.009 0.000 0.339 176 G C -0.067 174.734 174.900 -0.165 0.000 1.518 176 G CA -1.029 43.958 45.100 -0.187 0.000 0.994 176 G HN 0.312 nan 8.290 nan 0.000 0.668 177 I N -0.623 119.737 120.570 -0.350 0.000 2.072 177 I HA -0.025 4.151 4.170 0.009 0.000 0.235 177 I C 2.530 178.571 176.117 -0.126 0.000 1.058 177 I CA 1.687 62.730 61.300 -0.428 0.000 1.320 177 I CB -1.260 36.065 38.000 -1.125 0.000 1.047 177 I HN 0.775 nan 8.210 nan 0.000 0.397 178 W N 1.192 122.356 121.300 -0.227 0.000 2.381 178 W HA -0.099 4.567 4.660 0.010 0.000 0.301 178 W C -0.160 176.321 176.519 -0.064 0.000 1.205 178 W CA 0.008 57.238 57.345 -0.190 0.000 1.285 178 W CB -1.873 27.386 29.460 -0.336 0.000 1.133 178 W HN 0.158 nan 8.180 nan 0.000 0.521 179 P HA -0.259 nan 4.420 nan 0.000 0.216 179 P C 1.421 178.835 177.300 0.190 0.000 1.150 179 P CA 2.055 65.269 63.100 0.190 0.000 0.837 179 P CB -0.450 31.260 31.700 0.017 0.000 0.786 180 H N -0.922 118.162 119.070 0.023 0.000 2.428 180 H HA -0.025 4.537 4.556 0.010 0.000 0.296 180 H C 1.656 177.078 175.328 0.156 0.000 1.062 180 H CA 0.932 56.997 56.048 0.030 0.000 1.350 180 H CB -0.893 28.820 29.762 -0.082 0.000 1.403 180 H HN -0.001 nan 8.280 nan 0.000 0.533 181 I N 2.461 122.842 120.570 -0.316 0.000 2.252 181 I HA -0.202 3.974 4.170 0.009 0.000 0.245 181 I C 1.853 177.974 176.117 0.006 0.000 1.102 181 I CA 0.972 62.150 61.300 -0.205 0.000 1.385 181 I CB -0.977 36.994 38.000 -0.048 0.000 1.064 181 I HN 0.160 nan 8.210 nan 0.000 0.414 182 D N -0.566 119.882 120.400 0.080 0.000 2.149 182 D HA -0.269 4.377 4.640 0.009 0.000 0.198 182 D C 1.951 178.314 176.300 0.105 0.000 0.990 182 D CA 1.001 55.053 54.000 0.086 0.000 0.839 182 D CB -0.437 40.443 40.800 0.135 0.000 0.948 182 D HN 0.493 nan 8.370 nan 0.000 0.460 183 W N 1.631 122.928 121.300 -0.004 0.000 2.321 183 W HA -0.196 4.470 4.660 0.010 0.000 0.306 183 W C 1.966 178.467 176.519 -0.030 0.000 1.217 183 W CA 1.255 58.599 57.345 -0.003 0.000 1.257 183 W CB -0.415 29.035 29.460 -0.017 0.000 1.145 183 W HN -0.055 nan 8.180 nan 0.000 0.509 184 L N -0.244 120.934 121.223 -0.074 0.000 2.043 184 L HA -0.294 4.051 4.340 0.009 0.000 0.212 184 L C 2.471 179.115 176.870 -0.377 0.000 1.075 184 L CA 2.068 56.723 54.840 -0.309 0.000 0.752 184 L CB -1.423 40.587 42.059 -0.082 0.000 0.891 184 L HN -0.060 nan 8.230 nan 0.000 0.432 185 T N -0.442 113.979 114.554 -0.222 0.000 2.812 185 T HA -0.065 4.291 4.350 0.009 0.000 0.264 185 T C 2.044 176.619 174.700 -0.209 0.000 1.042 185 T CA 1.085 63.075 62.100 -0.183 0.000 1.140 185 T CB -0.222 68.585 68.868 -0.101 0.000 0.870 185 T HN 0.421 nan 8.240 nan 0.000 0.445 186 A N 0.872 123.570 122.820 -0.203 0.000 1.908 186 A HA -0.067 4.258 4.320 0.009 0.000 0.218 186 A C 2.011 179.423 177.584 -0.286 0.000 1.181 186 A CA 1.401 53.319 52.037 -0.199 0.000 0.627 186 A CB -0.957 17.973 19.000 -0.117 0.000 0.818 186 A HN 0.469 nan 8.150 nan 0.000 0.445 187 F N 0.184 119.733 119.950 -0.667 0.000 2.128 187 F HA -0.075 4.458 4.527 0.010 0.000 0.295 187 F C 2.859 178.325 175.800 -0.557 0.000 1.100 187 F CA 1.618 59.196 58.000 -0.704 0.000 1.260 187 F CB -0.298 37.889 39.000 -1.355 0.000 1.009 187 F HN 0.246 nan 8.300 nan 0.000 0.476 188 S N 0.474 115.886 115.700 -0.480 0.000 2.359 188 S HA -0.212 4.263 4.470 0.009 0.000 0.224 188 S C 2.177 176.692 174.600 -0.142 0.000 1.035 188 S CA 1.842 59.810 58.200 -0.388 0.000 1.018 188 S CB -0.624 62.379 63.200 -0.327 0.000 0.876 188 S HN 0.394 nan 8.310 nan 0.000 0.448 189 I N 1.157 121.626 120.570 -0.169 0.000 2.091 189 I HA -0.224 3.952 4.170 0.009 0.000 0.239 189 I C 2.781 178.792 176.117 -0.177 0.000 1.061 189 I CA 1.810 63.035 61.300 -0.126 0.000 1.317 189 I CB -0.458 37.465 38.000 -0.128 0.000 1.031 189 I HN 0.294 nan 8.210 nan 0.000 0.401 190 R N 0.973 121.280 120.500 -0.322 0.000 2.117 190 R HA -0.216 4.130 4.340 0.009 0.000 0.243 190 R C 1.265 177.190 176.300 -0.625 0.000 1.143 190 R CA 1.905 57.685 56.100 -0.534 0.000 0.968 190 R CB -0.634 29.189 30.300 -0.795 0.000 0.863 190 R HN 0.405 nan 8.270 nan 0.000 0.444 191 Y N -0.838 119.371 120.300 -0.151 0.000 2.658 191 Y HA 0.367 4.923 4.550 0.009 0.000 0.276 191 Y C 0.987 176.999 175.900 0.187 0.000 1.167 191 Y CA -0.165 57.929 58.100 -0.009 0.000 1.230 191 Y CB 0.584 39.074 38.460 0.050 0.000 1.144 191 Y HN 0.309 nan 8.280 nan 0.000 0.529 192 G N 1.476 110.399 108.800 0.206 0.000 2.212 192 G HA2 -0.318 3.647 3.960 0.009 0.000 0.255 192 G HA3 -0.318 3.647 3.960 0.009 0.000 0.255 192 G C -0.242 174.891 174.900 0.388 0.000 1.062 192 G CA 0.123 45.376 45.100 0.255 0.000 0.815 192 G HN 0.549 nan 8.290 nan 0.000 0.497 193 N N -2.439 116.478 118.700 0.362 0.000 2.709 193 N HA -0.157 4.589 4.740 0.009 0.000 0.271 193 N C 0.413 176.213 175.510 0.484 0.000 1.552 193 N CA 0.715 53.996 53.050 0.386 0.000 1.241 193 N CB -1.358 37.393 38.487 0.439 0.000 0.840 193 N HN 0.300 nan 8.380 nan 0.000 0.480 194 F N 2.904 122.820 119.950 -0.058 0.000 2.408 194 F HA -0.021 4.511 4.527 0.009 0.000 0.300 194 F C 1.655 177.179 175.800 -0.459 0.000 1.090 194 F CA 0.743 58.517 58.000 -0.377 0.000 1.427 194 F CB -0.407 38.167 39.000 -0.710 0.000 1.070 194 F HN 0.632 nan 8.300 nan 0.000 0.549 195 Y N -2.111 118.210 120.300 0.034 0.000 2.315 195 Y HA -0.255 4.301 4.550 0.009 0.000 0.288 195 Y C 1.755 177.554 175.900 -0.168 0.000 1.154 195 Y CA 1.294 59.389 58.100 -0.008 0.000 1.229 195 Y CB -1.196 37.247 38.460 -0.028 0.000 0.980 195 Y HN 0.078 nan 8.280 nan 0.000 0.540 196 Y N -2.231 118.210 120.300 0.234 0.000 2.468 196 Y HA 0.162 4.717 4.550 0.009 0.000 0.268 196 Y C 0.832 176.787 175.900 0.091 0.000 1.177 196 Y CA -0.828 57.429 58.100 0.262 0.000 1.265 196 Y CB 0.133 38.865 38.460 0.455 0.000 1.103 196 Y HN -0.041 nan 8.280 nan 0.000 0.522 197 C N 3.121 122.226 119.300 -0.325 0.000 2.349 197 C HA 0.239 4.705 4.460 0.009 0.000 0.348 197 C C -0.939 173.705 174.990 -0.577 0.000 1.223 197 C CA -2.286 56.080 59.018 -1.086 0.000 1.746 197 C CB 0.268 26.905 27.740 -1.839 0.000 2.360 197 C HN 0.283 nan 8.230 nan 0.000 0.533 198 P HA -0.112 nan 4.420 nan 0.000 0.216 198 P C 1.473 178.422 177.300 -0.586 0.000 1.150 198 P CA 1.766 64.508 63.100 -0.596 0.000 0.843 198 P CB -0.057 31.170 31.700 -0.789 0.000 0.787 199 W N -1.605 119.596 121.300 -0.165 0.000 2.467 199 W HA -0.087 4.578 4.660 0.009 0.000 0.275 199 W C 2.377 178.855 176.519 -0.070 0.000 1.239 199 W CA 0.910 58.264 57.345 0.015 0.000 1.266 199 W CB -1.256 28.154 29.460 -0.082 0.000 1.112 199 W HN 0.248 nan 8.180 nan 0.000 0.576 200 H N 0.126 119.077 119.070 -0.199 0.000 2.353 200 H HA -0.105 4.456 4.556 0.009 0.000 0.300 200 H C 2.295 177.513 175.328 -0.183 0.000 1.090 200 H CA 1.986 57.908 56.048 -0.209 0.000 1.327 200 H CB -0.317 29.232 29.762 -0.354 0.000 1.383 200 H HN 0.058 nan 8.280 nan 0.000 0.508 201 G N 0.141 108.803 108.800 -0.231 0.000 2.446 201 G HA2 -0.263 3.703 3.960 0.009 0.000 0.217 201 G HA3 -0.263 3.703 3.960 0.009 0.000 0.217 201 G C 1.483 176.178 174.900 -0.341 0.000 1.168 201 G CA 0.679 45.583 45.100 -0.326 0.000 0.771 201 G HN 0.302 nan 8.290 nan 0.000 0.551 202 F N 1.337 121.123 119.950 -0.274 0.000 2.091 202 F HA -0.111 4.422 4.527 0.009 0.000 0.299 202 F C 3.152 178.892 175.800 -0.101 0.000 1.103 202 F CA 1.537 59.406 58.000 -0.218 0.000 1.228 202 F CB -0.791 38.137 39.000 -0.120 0.000 0.984 202 F HN 0.209 nan 8.300 nan 0.000 0.477 203 S N 0.128 115.896 115.700 0.113 0.000 2.370 203 S HA -0.184 4.291 4.470 0.009 0.000 0.226 203 S C 2.151 176.678 174.600 -0.122 0.000 1.033 203 S CA 1.499 59.706 58.200 0.013 0.000 1.011 203 S CB -0.532 62.610 63.200 -0.097 0.000 0.852 203 S HN 0.303 nan 8.310 nan 0.000 0.457 204 I N 1.110 121.496 120.570 -0.306 0.000 2.179 204 I HA -0.088 4.088 4.170 0.009 0.000 0.242 204 I C 2.726 178.584 176.117 -0.431 0.000 1.088 204 I CA 1.137 62.141 61.300 -0.494 0.000 1.357 204 I CB -0.893 36.719 38.000 -0.647 0.000 1.051 204 I HN 0.437 nan 8.210 nan 0.000 0.409 205 G N 0.684 109.292 108.800 -0.320 0.000 2.442 205 G HA2 -0.259 3.707 3.960 0.009 0.000 0.219 205 G HA3 -0.259 3.707 3.960 0.009 0.000 0.219 205 G C 1.472 176.243 174.900 -0.215 0.000 1.141 205 G CA 0.723 45.664 45.100 -0.263 0.000 0.763 205 G HN 0.232 nan 8.290 nan 0.000 0.554 206 F N 1.458 121.334 119.950 -0.125 0.000 2.259 206 F HA 0.212 4.745 4.527 0.010 0.000 0.298 206 F C 2.919 178.746 175.800 0.045 0.000 1.088 206 F CA 0.599 58.511 58.000 -0.147 0.000 1.358 206 F CB -0.369 38.441 39.000 -0.317 0.000 1.040 206 F HN 0.243 nan 8.300 nan 0.000 0.505 207 A N -0.721 122.183 122.820 0.140 0.000 1.872 207 A HA -0.153 4.173 4.320 0.009 0.000 0.214 207 A C 1.988 179.727 177.584 0.258 0.000 1.187 207 A CA 1.176 53.293 52.037 0.133 0.000 0.614 207 A CB -1.191 17.809 19.000 0.000 0.000 0.826 207 A HN 0.319 nan 8.150 nan 0.000 0.442 208 Y N 0.360 120.720 120.300 0.100 0.000 2.165 208 Y HA -0.114 4.441 4.550 0.009 0.000 0.286 208 Y C 2.810 178.801 175.900 0.152 0.000 1.155 208 Y CA 0.462 58.620 58.100 0.098 0.000 1.164 208 Y CB -1.474 37.018 38.460 0.054 0.000 0.978 208 Y HN 0.310 nan 8.280 nan 0.000 0.513 209 G N -1.402 107.636 108.800 0.397 0.000 2.450 209 G HA2 -0.240 3.726 3.960 0.009 0.000 0.220 209 G HA3 -0.240 3.726 3.960 0.009 0.000 0.220 209 G C 1.819 176.939 174.900 0.368 0.000 1.130 209 G CA 1.211 46.589 45.100 0.464 0.000 0.760 209 G HN 0.466 nan 8.290 nan 0.000 0.557 210 C N 0.627 120.159 119.300 0.387 0.000 2.440 210 C HA 0.135 4.601 4.460 0.009 0.000 0.278 210 C C 3.221 178.353 174.990 0.236 0.000 1.295 210 C CA 0.556 59.735 59.018 0.269 0.000 1.738 210 C CB -1.000 26.894 27.740 0.256 0.000 1.987 210 C HN 0.501 nan 8.230 nan 0.000 0.492 211 G N 0.205 109.148 108.800 0.239 0.000 2.421 211 G HA2 -0.217 3.748 3.960 0.009 0.000 0.216 211 G HA3 -0.217 3.748 3.960 0.009 0.000 0.216 211 G C 1.625 176.619 174.900 0.157 0.000 1.171 211 G CA 0.725 45.944 45.100 0.198 0.000 0.775 211 G HN 0.533 nan 8.290 nan 0.000 0.543 212 L N -0.223 121.080 121.223 0.132 0.000 2.017 212 L HA 0.035 4.381 4.340 0.009 0.000 0.208 212 L C 2.859 179.757 176.870 0.047 0.000 1.073 212 L CA 1.055 55.943 54.840 0.080 0.000 0.745 212 L CB -0.148 41.951 42.059 0.065 0.000 0.894 212 L HN 0.214 nan 8.230 nan 0.000 0.432 213 L N -1.712 119.518 121.223 0.011 0.000 2.072 213 L HA -0.210 4.135 4.340 0.009 0.000 0.205 213 L C 2.426 179.357 176.870 0.103 0.000 1.079 213 L CA 0.809 55.603 54.840 -0.077 0.000 0.752 213 L CB -0.410 41.514 42.059 -0.224 0.000 0.906 213 L HN 0.239 nan 8.230 nan 0.000 0.436 214 F N 0.610 120.580 119.950 0.033 0.000 2.206 214 F HA -0.104 4.429 4.527 0.009 0.000 0.298 214 F C 2.468 178.310 175.800 0.071 0.000 1.090 214 F CA 0.720 58.768 58.000 0.080 0.000 1.323 214 F CB -0.722 38.334 39.000 0.093 0.000 1.028 214 F HN 0.006 nan 8.300 nan 0.000 0.492 215 A N 0.039 122.998 122.820 0.232 0.000 1.883 215 A HA -0.123 4.203 4.320 0.009 0.000 0.217 215 A C 2.488 180.156 177.584 0.141 0.000 1.186 215 A CA 2.266 54.376 52.037 0.122 0.000 0.624 215 A CB -1.406 17.650 19.000 0.093 0.000 0.822 215 A HN 0.354 nan 8.150 nan 0.000 0.444 216 A N -1.275 121.640 122.820 0.158 0.000 1.873 216 A HA -0.113 4.213 4.320 0.009 0.000 0.215 216 A C 2.093 179.811 177.584 0.223 0.000 1.186 216 A CA 2.070 54.235 52.037 0.212 0.000 0.616 216 A CB -0.855 18.156 19.000 0.018 0.000 0.823 216 A HN 0.767 nan 8.150 nan 0.000 0.442 217 H N -0.465 118.647 119.070 0.070 0.000 2.363 217 H HA 0.057 4.618 4.556 0.009 0.000 0.301 217 H C 2.125 177.542 175.328 0.148 0.000 1.074 217 H CA 1.733 57.820 56.048 0.065 0.000 1.354 217 H CB -0.619 29.130 29.762 -0.022 0.000 1.397 217 H HN 0.316 nan 8.280 nan 0.000 0.516 218 G N 0.234 109.111 108.800 0.128 0.000 2.459 218 G HA2 -0.313 3.653 3.960 0.009 0.000 0.217 218 G HA3 -0.313 3.653 3.960 0.009 0.000 0.217 218 G C 1.942 176.806 174.900 -0.061 0.000 1.183 218 G CA 1.293 46.397 45.100 0.007 0.000 0.776 218 G HN 0.617 nan 8.290 nan 0.000 0.552 219 A N 0.063 122.873 122.820 -0.016 0.000 1.902 219 A HA -0.031 4.295 4.320 0.009 0.000 0.217 219 A C 2.537 180.069 177.584 -0.086 0.000 1.181 219 A CA 2.540 54.549 52.037 -0.046 0.000 0.623 219 A CB -1.052 17.935 19.000 -0.021 0.000 0.818 219 A HN 0.319 nan 8.150 nan 0.000 0.443 220 T N 0.600 115.128 114.554 -0.043 0.000 2.684 220 T HA -0.143 4.213 4.350 0.009 0.000 0.267 220 T C 1.779 176.430 174.700 -0.081 0.000 1.036 220 T CA 1.603 63.668 62.100 -0.057 0.000 1.148 220 T CB -0.317 68.655 68.868 0.174 0.000 0.863 220 T HN 0.318 nan 8.240 nan 0.000 0.436 221 I N 1.042 121.533 120.570 -0.132 0.000 2.286 221 I HA -0.054 4.122 4.170 0.009 0.000 0.248 221 I C 2.341 178.420 176.117 -0.064 0.000 1.115 221 I CA 1.091 62.331 61.300 -0.100 0.000 1.392 221 I CB -1.340 36.557 38.000 -0.172 0.000 1.065 221 I HN 0.283 nan 8.210 nan 0.000 0.418 222 L N 0.679 121.854 121.223 -0.080 0.000 2.046 222 L HA -0.170 4.175 4.340 0.009 0.000 0.208 222 L C 2.731 179.557 176.870 -0.075 0.000 1.077 222 L CA 1.345 56.142 54.840 -0.072 0.000 0.747 222 L CB -0.699 41.315 42.059 -0.075 0.000 0.896 222 L HN 0.183 nan 8.230 nan 0.000 0.432 223 A N -0.125 122.642 122.820 -0.089 0.000 2.019 223 A HA -0.105 4.220 4.320 0.009 0.000 0.219 223 A C 1.856 179.440 177.584 -0.000 0.000 1.164 223 A CA 1.676 53.658 52.037 -0.090 0.000 0.644 223 A CB -0.514 18.375 19.000 -0.184 0.000 0.805 223 A HN 0.372 nan 8.150 nan 0.000 0.449 224 V N -4.589 115.353 119.914 0.047 0.000 3.214 224 V HA 0.631 4.756 4.120 0.009 0.000 0.330 224 V C 1.607 177.787 176.094 0.144 0.000 1.403 224 V CA 0.410 62.853 62.300 0.238 0.000 1.143 224 V CB -0.627 31.324 31.823 0.213 0.000 1.098 224 V HN 0.387 nan 8.190 nan 0.000 0.463 225 A N 1.374 124.190 122.820 -0.006 0.000 1.972 225 A HA -0.113 4.212 4.320 0.009 0.000 0.219 225 A C 2.294 179.792 177.584 -0.144 0.000 1.169 225 A CA 1.815 53.819 52.037 -0.055 0.000 0.635 225 A CB -0.512 18.445 19.000 -0.072 0.000 0.810 225 A HN 0.561 nan 8.150 nan 0.000 0.446 226 R N -1.653 118.656 120.500 -0.318 0.000 2.249 226 R HA -0.115 4.231 4.340 0.009 0.000 0.230 226 R C 0.334 176.235 176.300 -0.666 0.000 1.121 226 R CA 1.321 57.091 56.100 -0.550 0.000 0.997 226 R CB -0.291 29.534 30.300 -0.791 0.000 0.867 226 R HN 0.629 nan 8.270 nan 0.000 0.465 227 F N -1.092 118.843 119.950 -0.026 0.000 2.639 227 F HA 0.346 4.878 4.527 0.009 0.000 0.302 227 F C 1.285 177.077 175.800 -0.014 0.000 1.097 227 F CA 0.005 57.994 58.000 -0.018 0.000 1.294 227 F CB 0.747 39.735 39.000 -0.019 0.000 1.027 227 F HN 0.025 nan 8.300 nan 0.000 0.550 228 G N 0.711 109.553 108.800 0.070 0.000 2.198 228 G HA2 -0.264 3.702 3.960 0.009 0.000 0.257 228 G HA3 -0.264 3.702 3.960 0.009 0.000 0.257 228 G C 1.397 176.342 174.900 0.074 0.000 1.042 228 G CA 0.187 45.319 45.100 0.052 0.000 0.791 228 G HN 0.671 nan 8.290 nan 0.000 0.502 229 G N 1.014 109.872 108.800 0.096 0.000 2.448 229 G HA2 -0.122 3.844 3.960 0.009 0.000 0.219 229 G HA3 -0.122 3.844 3.960 0.009 0.000 0.219 229 G C 1.446 176.388 174.900 0.071 0.000 1.127 229 G CA 1.545 46.699 45.100 0.091 0.000 0.766 229 G HN 0.792 nan 8.290 nan 0.000 0.552 230 D N 0.773 121.202 120.400 0.047 0.000 2.264 230 D HA -0.110 4.536 4.640 0.009 0.000 0.208 230 D C 1.238 177.565 176.300 0.045 0.000 0.966 230 D CA 0.256 54.283 54.000 0.044 0.000 0.864 230 D CB -0.315 40.498 40.800 0.022 0.000 0.933 230 D HN 0.235 nan 8.370 nan 0.000 0.499 231 R N 1.153 121.676 120.500 0.038 0.000 4.164 231 R HA 0.160 4.505 4.340 0.009 0.000 0.195 231 R C 0.894 177.211 176.300 0.029 0.000 1.712 231 R CA -0.069 56.046 56.100 0.026 0.000 1.457 231 R CB 0.011 30.324 30.300 0.020 0.000 1.387 231 R HN 0.280 nan 8.270 nan 0.000 0.785 232 E N 0.883 121.102 120.200 0.031 0.000 2.150 232 E HA -0.154 4.201 4.350 0.009 0.000 0.193 232 E C 1.446 178.044 176.600 -0.003 0.000 0.985 232 E CA 0.740 57.163 56.400 0.038 0.000 0.814 232 E CB 0.157 29.890 29.700 0.056 0.000 0.752 232 E HN 0.385 nan 8.360 nan 0.000 0.466 233 I N 1.302 121.856 120.570 -0.028 0.000 2.226 233 I HA -0.207 3.968 4.170 0.009 0.000 0.245 233 I C 1.793 177.898 176.117 -0.020 0.000 1.100 233 I CA 1.498 62.773 61.300 -0.041 0.000 1.374 233 I CB -0.910 37.061 38.000 -0.048 0.000 1.057 233 I HN 0.040 nan 8.210 nan 0.000 0.413 234 E N 0.202 120.398 120.200 -0.007 0.000 2.371 234 E HA -0.086 4.270 4.350 0.009 0.000 0.194 234 E C 2.113 178.719 176.600 0.010 0.000 1.012 234 E CA 0.247 56.647 56.400 -0.000 0.000 0.860 234 E CB -0.140 29.561 29.700 0.001 0.000 0.811 234 E HN 0.392 nan 8.360 nan 0.000 0.502 235 Q N -0.043 119.769 119.800 0.020 0.000 2.167 235 Q HA -0.044 4.302 4.340 0.009 0.000 0.202 235 Q C 2.135 178.152 176.000 0.028 0.000 0.970 235 Q CA 0.854 56.676 55.803 0.032 0.000 0.855 235 Q CB 0.048 28.817 28.738 0.052 0.000 0.911 235 Q HN 0.416 nan 8.270 nan 0.000 0.438 236 I N 0.704 121.286 120.570 0.020 0.000 2.233 236 I HA -0.224 3.952 4.170 0.009 0.000 0.243 236 I C 2.391 178.511 176.117 0.006 0.000 1.093 236 I CA 1.739 63.047 61.300 0.014 0.000 1.380 236 I CB -0.397 37.599 38.000 -0.006 0.000 1.067 236 I HN 0.231 nan 8.210 nan 0.000 0.413 237 T N -3.131 111.423 114.554 -0.001 0.000 3.067 237 T HA -0.062 4.294 4.350 0.009 0.000 0.261 237 T C 0.530 175.231 174.700 0.002 0.000 1.110 237 T CA 0.558 62.656 62.100 -0.003 0.000 1.113 237 T CB -0.014 68.849 68.868 -0.009 0.000 0.917 237 T HN 0.145 nan 8.240 nan 0.000 0.499 238 D N 0.756 121.159 120.400 0.006 0.000 2.668 238 D HA 0.191 4.837 4.640 0.009 0.000 0.247 238 D C -0.565 175.742 176.300 0.011 0.000 1.268 238 D CA -0.490 53.514 54.000 0.007 0.000 0.842 238 D CB 0.469 41.272 40.800 0.006 0.000 1.399 238 D HN 0.175 nan 8.370 nan 0.000 0.530 239 R N 1.215 121.722 120.500 0.011 0.000 2.486 239 R HA 0.302 4.647 4.340 0.009 0.000 0.304 239 R C 0.283 176.586 176.300 0.005 0.000 0.913 239 R CA 0.747 56.853 56.100 0.011 0.000 1.124 239 R CB 0.176 30.481 30.300 0.008 0.000 0.891 239 R HN 0.398 nan 8.270 nan 0.000 0.410 240 G N 0.962 109.766 108.800 0.006 0.000 2.735 240 G HA2 0.102 4.068 3.960 0.009 0.000 0.301 240 G HA3 0.102 4.068 3.960 0.009 0.000 0.301 240 G C 0.474 175.354 174.900 -0.034 0.000 1.279 240 G CA -0.364 44.736 45.100 -0.000 0.000 1.019 240 G HN 0.564 nan 8.290 nan 0.000 0.497 241 T N -0.215 114.301 114.554 -0.063 0.000 2.881 241 T HA -0.084 4.271 4.350 0.009 0.000 0.270 241 T C 2.607 177.152 174.700 -0.259 0.000 1.068 241 T CA 2.399 64.395 62.100 -0.175 0.000 1.131 241 T CB -0.538 68.192 68.868 -0.231 0.000 0.871 241 T HN 0.689 nan 8.240 nan 0.000 0.479 242 A N 0.838 123.585 122.820 -0.122 0.000 1.873 242 A HA -0.099 4.226 4.320 0.009 0.000 0.218 242 A C 2.510 180.064 177.584 -0.050 0.000 1.193 242 A CA 2.472 54.487 52.037 -0.036 0.000 0.629 242 A CB -1.040 18.039 19.000 0.131 0.000 0.826 242 A HN 0.772 nan 8.150 nan 0.000 0.447 243 V N -3.075 116.828 119.914 -0.020 0.000 3.354 243 V HA 0.042 4.168 4.120 0.009 0.000 0.258 243 V C 1.668 177.744 176.094 -0.029 0.000 1.159 243 V CA 1.448 63.752 62.300 0.007 0.000 1.125 243 V CB -0.522 31.330 31.823 0.048 0.000 0.774 243 V HN 0.559 nan 8.190 nan 0.000 0.464 244 E N 1.291 121.447 120.200 -0.074 0.000 2.051 244 E HA -0.183 4.173 4.350 0.009 0.000 0.192 244 E C 2.398 178.897 176.600 -0.168 0.000 0.991 244 E CA 1.751 58.088 56.400 -0.106 0.000 0.799 244 E CB -0.180 29.453 29.700 -0.111 0.000 0.748 244 E HN 0.608 nan 8.360 nan 0.000 0.449 245 R N 0.588 120.961 120.500 -0.212 0.000 2.092 245 R HA -0.050 4.296 4.340 0.009 0.000 0.231 245 R C 2.397 178.597 176.300 -0.166 0.000 1.119 245 R CA 1.002 56.952 56.100 -0.249 0.000 0.970 245 R CB -0.303 29.812 30.300 -0.307 0.000 0.864 245 R HN 0.095 nan 8.270 nan 0.000 0.440 246 A N 1.559 124.334 122.820 -0.075 0.000 1.877 246 A HA -0.132 4.194 4.320 0.009 0.000 0.216 246 A C 2.410 180.066 177.584 0.121 0.000 1.186 246 A CA 1.759 53.819 52.037 0.038 0.000 0.620 246 A CB -0.715 18.344 19.000 0.097 0.000 0.822 246 A HN 0.389 nan 8.150 nan 0.000 0.443 247 A N -0.517 122.327 122.820 0.039 0.000 1.933 247 A HA 0.004 4.330 4.320 0.009 0.000 0.218 247 A C 2.157 179.678 177.584 -0.105 0.000 1.175 247 A CA 1.456 53.513 52.037 0.033 0.000 0.628 247 A CB -0.525 18.472 19.000 -0.005 0.000 0.814 247 A HN 0.471 nan 8.150 nan 0.000 0.444 248 L N -2.092 118.943 121.223 -0.314 0.000 2.156 248 L HA -0.078 4.268 4.340 0.009 0.000 0.208 248 L C 2.416 178.793 176.870 -0.822 0.000 1.095 248 L CA 1.137 55.513 54.840 -0.773 0.000 0.770 248 L CB -0.483 40.931 42.059 -1.075 0.000 0.914 248 L HN 0.541 nan 8.230 nan 0.000 0.439 249 F N 0.166 119.759 119.950 -0.594 0.000 2.069 249 F HA -0.272 4.261 4.527 0.010 0.000 0.298 249 F C 2.012 177.495 175.800 -0.528 0.000 1.113 249 F CA 1.760 59.435 58.000 -0.541 0.000 1.214 249 F CB -0.376 38.266 39.000 -0.597 0.000 0.978 249 F HN -0.029 nan 8.300 nan 0.000 0.474 250 W N 0.442 121.688 121.300 -0.091 0.000 2.409 250 W HA -0.023 4.642 4.660 0.009 0.000 0.299 250 W C 2.792 179.143 176.519 -0.280 0.000 1.203 250 W CA 1.236 58.458 57.345 -0.205 0.000 1.298 250 W CB -0.547 28.825 29.460 -0.147 0.000 1.127 250 W HN -0.110 nan 8.180 nan 0.000 0.528 251 R N -0.355 120.115 120.500 -0.050 0.000 2.081 251 R HA -0.189 4.157 4.340 0.009 0.000 0.235 251 R C 1.842 178.209 176.300 0.111 0.000 1.131 251 R CA 1.860 57.959 56.100 -0.001 0.000 0.960 251 R CB -0.599 29.689 30.300 -0.020 0.000 0.856 251 R HN 0.146 nan 8.270 nan 0.000 0.436 252 W N 0.005 121.216 121.300 -0.149 0.000 2.584 252 W HA 0.066 4.732 4.660 0.010 0.000 0.264 252 W C 1.951 178.327 176.519 -0.237 0.000 1.264 252 W CA 0.712 57.951 57.345 -0.177 0.000 1.306 252 W CB -0.756 28.584 29.460 -0.200 0.000 1.110 252 W HN 0.108 nan 8.180 nan 0.000 0.606 253 T N 0.888 115.352 114.554 -0.151 0.000 2.837 253 T HA -0.027 4.328 4.350 0.009 0.000 0.248 253 T C 1.739 176.405 174.700 -0.057 0.000 1.033 253 T CA 1.532 63.495 62.100 -0.229 0.000 1.150 253 T CB -0.273 68.278 68.868 -0.529 0.000 0.865 253 T HN 0.195 nan 8.240 nan 0.000 0.425 254 I N -1.761 118.797 120.570 -0.020 0.000 4.057 254 I HA 0.562 4.737 4.170 0.009 0.000 0.334 254 I C 1.504 177.693 176.117 0.121 0.000 1.308 254 I CA 0.244 61.558 61.300 0.024 0.000 1.125 254 I CB 0.085 38.029 38.000 -0.093 0.000 1.034 254 I HN 0.422 nan 8.210 nan 0.000 0.401 255 G N 2.320 111.186 108.800 0.111 0.000 2.175 255 G HA2 -0.278 3.687 3.960 0.009 0.000 0.244 255 G HA3 -0.278 3.687 3.960 0.009 0.000 0.244 255 G C -0.027 175.065 174.900 0.320 0.000 0.982 255 G CA 0.396 45.622 45.100 0.210 0.000 0.641 255 G HN 0.718 nan 8.290 nan 0.000 0.527 256 F N -0.480 119.517 119.950 0.079 0.000 2.745 256 F HA 0.791 5.324 4.527 0.009 0.000 0.316 256 F C -0.768 175.068 175.800 0.059 0.000 1.155 256 F CA -1.176 56.862 58.000 0.063 0.000 0.937 256 F CB 0.808 39.836 39.000 0.048 0.000 1.361 256 F HN 0.385 nan 8.300 nan 0.000 0.472 257 N N 0.878 119.637 118.700 0.098 0.000 3.020 257 N HA 0.713 5.458 4.740 0.009 0.000 0.248 257 N C -1.800 173.745 175.510 0.058 0.000 1.480 257 N CA -0.684 52.346 53.050 -0.033 0.000 0.874 257 N CB 1.897 40.401 38.487 0.028 0.000 1.433 257 N HN 1.085 nan 8.380 nan 0.000 0.530 258 A N -0.025 122.788 122.820 -0.013 0.000 2.452 258 A HA 0.817 5.143 4.320 0.009 0.000 0.285 258 A C 0.151 177.779 177.584 0.073 0.000 1.209 258 A CA -0.166 51.907 52.037 0.061 0.000 0.940 258 A CB 0.506 19.486 19.000 -0.032 0.000 1.440 258 A HN 0.861 nan 8.150 nan 0.000 0.480 259 T N -2.860 111.752 114.554 0.095 0.000 2.949 259 T HA 0.459 4.815 4.350 0.009 0.000 0.287 259 T C 0.834 175.589 174.700 0.093 0.000 1.034 259 T CA -0.088 62.062 62.100 0.083 0.000 1.018 259 T CB 0.831 69.748 68.868 0.081 0.000 1.135 259 T HN 0.608 nan 8.240 nan 0.000 0.532 260 I N 0.396 121.030 120.570 0.107 0.000 2.493 260 I HA 0.004 4.180 4.170 0.009 0.000 0.254 260 I C 2.333 178.592 176.117 0.236 0.000 1.160 260 I CA 1.420 62.820 61.300 0.167 0.000 1.445 260 I CB -0.623 37.477 38.000 0.165 0.000 1.086 260 I HN 0.938 nan 8.210 nan 0.000 0.433 261 E N -0.219 120.075 120.200 0.156 0.000 2.046 261 E HA -0.193 4.163 4.350 0.009 0.000 0.190 261 E C 2.277 178.977 176.600 0.168 0.000 0.982 261 E CA 1.353 57.841 56.400 0.147 0.000 0.800 261 E CB -0.120 29.611 29.700 0.052 0.000 0.756 261 E HN 0.608 nan 8.360 nan 0.000 0.449 262 S N 0.134 115.914 115.700 0.133 0.000 2.423 262 S HA -0.098 4.377 4.470 0.009 0.000 0.231 262 S C 2.112 176.854 174.600 0.236 0.000 1.014 262 S CA 0.891 59.183 58.200 0.154 0.000 0.965 262 S CB -0.155 63.149 63.200 0.174 0.000 0.785 262 S HN 0.204 nan 8.310 nan 0.000 0.495 263 V N 2.227 122.204 119.914 0.106 0.000 2.469 263 V HA -0.216 3.909 4.120 0.009 0.000 0.251 263 V C 2.174 178.125 176.094 -0.238 0.000 1.064 263 V CA 2.290 64.531 62.300 -0.099 0.000 1.066 263 V CB -0.860 30.748 31.823 -0.359 0.000 0.667 263 V HN 0.670 nan 8.190 nan 0.000 0.461 264 H N -0.202 118.827 119.070 -0.067 0.000 2.428 264 H HA 0.011 4.573 4.556 0.010 0.000 0.296 264 H C 2.470 177.843 175.328 0.075 0.000 1.062 264 H CA 1.574 57.587 56.048 -0.058 0.000 1.350 264 H CB -0.079 29.638 29.762 -0.075 0.000 1.403 264 H HN 0.376 nan 8.280 nan 0.000 0.533 265 R N -0.345 120.256 120.500 0.168 0.000 2.075 265 R HA -0.156 4.190 4.340 0.009 0.000 0.232 265 R C 1.692 178.137 176.300 0.241 0.000 1.126 265 R CA 1.498 57.684 56.100 0.144 0.000 0.963 265 R CB -0.401 29.891 30.300 -0.013 0.000 0.858 265 R HN 0.373 nan 8.270 nan 0.000 0.435 266 W N 0.519 121.889 121.300 0.116 0.000 2.335 266 W HA -0.095 4.570 4.660 0.009 0.000 0.311 266 W C 2.510 179.115 176.519 0.143 0.000 1.213 266 W CA 1.586 59.015 57.345 0.140 0.000 1.274 266 W CB -0.821 28.587 29.460 -0.087 0.000 1.148 266 W HN 0.232 nan 8.180 nan 0.000 0.498 267 G N -1.153 107.784 108.800 0.227 0.000 2.402 267 G HA2 -0.311 3.655 3.960 0.009 0.000 0.216 267 G HA3 -0.311 3.655 3.960 0.009 0.000 0.216 267 G C 1.128 176.177 174.900 0.249 0.000 1.162 267 G CA 0.854 46.018 45.100 0.106 0.000 0.777 267 G HN 0.357 nan 8.290 nan 0.000 0.539 268 W N 0.598 121.978 121.300 0.134 0.000 2.358 268 W HA -0.035 4.630 4.660 0.009 0.000 0.303 268 W C 2.099 178.751 176.519 0.222 0.000 1.208 268 W CA 1.400 58.844 57.345 0.165 0.000 1.274 268 W CB -0.333 29.230 29.460 0.172 0.000 1.138 268 W HN 0.122 nan 8.180 nan 0.000 0.515 269 F N -0.216 119.998 119.950 0.439 0.000 2.102 269 F HA -0.163 4.370 4.527 0.009 0.000 0.298 269 F C 1.996 177.844 175.800 0.081 0.000 1.105 269 F CA 1.709 59.858 58.000 0.248 0.000 1.239 269 F CB -1.205 37.957 39.000 0.269 0.000 0.991 269 F HN -0.169 nan 8.300 nan 0.000 0.474 270 F N 0.115 120.035 119.950 -0.049 0.000 2.134 270 F HA -0.169 4.364 4.527 0.009 0.000 0.299 270 F C 3.047 178.699 175.800 -0.246 0.000 1.097 270 F CA 1.584 59.509 58.000 -0.124 0.000 1.264 270 F CB -1.408 37.726 39.000 0.223 0.000 1.001 270 F HN 0.098 nan 8.300 nan 0.000 0.479 271 S N -0.024 115.678 115.700 0.003 0.000 2.345 271 S HA -0.176 4.300 4.470 0.009 0.000 0.220 271 S C 2.190 176.621 174.600 -0.282 0.000 1.031 271 S CA 1.125 59.266 58.200 -0.098 0.000 0.996 271 S CB -0.688 62.462 63.200 -0.083 0.000 0.882 271 S HN 0.273 nan 8.310 nan 0.000 0.445 272 L N 1.501 122.440 121.223 -0.473 0.000 2.051 272 L HA -0.077 4.268 4.340 0.009 0.000 0.214 272 L C 2.259 178.826 176.870 -0.505 0.000 1.076 272 L CA 1.959 56.475 54.840 -0.540 0.000 0.758 272 L CB -0.491 41.130 42.059 -0.730 0.000 0.890 272 L HN 0.340 nan 8.230 nan 0.000 0.433 273 M N -1.692 117.435 119.600 -0.789 0.000 2.492 273 M HA -0.053 4.433 4.480 0.009 0.000 0.262 273 M C 2.170 178.071 176.300 -0.665 0.000 1.090 273 M CA 0.777 55.456 55.300 -1.035 0.000 1.110 273 M CB -0.944 30.261 32.600 -2.326 0.000 1.407 273 M HN 0.162 nan 8.290 nan 0.000 0.470 274 V N 0.389 120.061 119.914 -0.404 0.000 2.287 274 V HA -0.297 3.829 4.120 0.009 0.000 0.248 274 V C 2.587 178.540 176.094 -0.235 0.000 1.053 274 V CA 1.500 63.688 62.300 -0.187 0.000 1.027 274 V CB -0.609 31.148 31.823 -0.111 0.000 0.646 274 V HN 0.385 nan 8.190 nan 0.000 0.447 275 M N -0.847 118.616 119.600 -0.228 0.000 2.193 275 M HA -0.049 4.437 4.480 0.009 0.000 0.265 275 M C 2.258 178.511 176.300 -0.078 0.000 1.071 275 M CA 1.365 56.560 55.300 -0.177 0.000 1.140 275 M CB -0.941 31.632 32.600 -0.046 0.000 1.369 275 M HN 0.276 nan 8.290 nan 0.000 0.423 276 V N 0.047 119.890 119.914 -0.118 0.000 2.307 276 V HA -0.218 3.907 4.120 0.009 0.000 0.245 276 V C 2.470 178.551 176.094 -0.021 0.000 1.045 276 V CA 1.884 64.148 62.300 -0.060 0.000 1.024 276 V CB -0.910 30.821 31.823 -0.154 0.000 0.651 276 V HN 0.418 nan 8.190 nan 0.000 0.449 277 S N 0.381 116.043 115.700 -0.063 0.000 2.370 277 S HA -0.208 4.268 4.470 0.009 0.000 0.226 277 S C 2.196 176.879 174.600 0.138 0.000 1.033 277 S CA 1.521 59.784 58.200 0.105 0.000 1.011 277 S CB -0.539 62.747 63.200 0.144 0.000 0.852 277 S HN 0.657 nan 8.310 nan 0.000 0.457 278 A N 1.310 124.121 122.820 -0.016 0.000 1.898 278 A HA -0.051 4.274 4.320 0.009 0.000 0.216 278 A C 2.342 180.029 177.584 0.172 0.000 1.181 278 A CA 1.766 53.768 52.037 -0.058 0.000 0.620 278 A CB -0.824 17.802 19.000 -0.623 0.000 0.819 278 A HN 0.444 nan 8.150 nan 0.000 0.442 279 S N -0.334 115.501 115.700 0.226 0.000 2.356 279 S HA -0.127 4.349 4.470 0.009 0.000 0.223 279 S C 1.907 176.604 174.600 0.161 0.000 1.032 279 S CA 1.448 59.842 58.200 0.324 0.000 1.005 279 S CB -0.499 62.956 63.200 0.425 0.000 0.867 279 S HN 0.341 nan 8.310 nan 0.000 0.449 280 V N 1.842 121.789 119.914 0.055 0.000 2.343 280 V HA -0.150 3.976 4.120 0.009 0.000 0.247 280 V C 2.661 178.551 176.094 -0.339 0.000 1.051 280 V CA 1.925 64.120 62.300 -0.175 0.000 1.036 280 V CB -1.598 30.028 31.823 -0.328 0.000 0.654 280 V HN 0.585 nan 8.190 nan 0.000 0.451 281 G N 0.275 108.964 108.800 -0.185 0.000 2.476 281 G HA2 -0.237 3.728 3.960 0.009 0.000 0.218 281 G HA3 -0.237 3.728 3.960 0.009 0.000 0.218 281 G C 1.485 176.396 174.900 0.018 0.000 1.164 281 G CA 1.045 46.084 45.100 -0.101 0.000 0.768 281 G HN 0.381 nan 8.290 nan 0.000 0.560 282 I N 0.798 121.445 120.570 0.130 0.000 2.226 282 I HA -0.062 4.114 4.170 0.009 0.000 0.245 282 I C 2.861 179.051 176.117 0.122 0.000 1.100 282 I CA 0.824 62.241 61.300 0.195 0.000 1.374 282 I CB -1.025 37.113 38.000 0.230 0.000 1.057 282 I HN 0.169 nan 8.210 nan 0.000 0.413 283 L N -0.053 121.205 121.223 0.058 0.000 2.083 283 L HA -0.201 4.145 4.340 0.009 0.000 0.209 283 L C 2.519 179.372 176.870 -0.029 0.000 1.083 283 L CA 1.117 55.970 54.840 0.021 0.000 0.752 283 L CB -0.478 41.592 42.059 0.018 0.000 0.899 283 L HN 0.202 nan 8.230 nan 0.000 0.433 284 L N -1.114 120.084 121.223 -0.041 0.000 2.240 284 L HA -0.031 4.314 4.340 0.009 0.000 0.211 284 L C 0.866 177.728 176.870 -0.015 0.000 1.106 284 L CA 0.242 55.075 54.840 -0.011 0.000 0.793 284 L CB -0.511 41.519 42.059 -0.048 0.000 0.927 284 L HN 0.123 nan 8.230 nan 0.000 0.446 285 T N 0.264 114.854 114.554 0.059 0.000 2.834 285 T HA 0.325 4.681 4.350 0.009 0.000 0.298 285 T C 1.127 175.652 174.700 -0.291 0.000 0.966 285 T CA 0.741 62.776 62.100 -0.108 0.000 1.141 285 T CB 1.106 69.978 68.868 0.006 0.000 0.905 285 T HN 0.555 nan 8.240 nan 0.000 0.535 286 G N 3.734 112.323 108.800 -0.352 0.000 2.417 286 G HA2 -0.360 3.606 3.960 0.009 0.000 0.233 286 G HA3 -0.360 3.606 3.960 0.009 0.000 0.233 286 G C 1.304 176.137 174.900 -0.111 0.000 1.103 286 G CA 0.686 45.745 45.100 -0.067 0.000 0.647 286 G HN 0.685 nan 8.290 nan 0.000 0.512 287 T N -0.114 114.293 114.554 -0.245 0.000 2.698 287 T HA 0.204 4.560 4.350 0.009 0.000 0.260 287 T C 1.634 176.001 174.700 -0.555 0.000 1.044 287 T CA 1.833 63.611 62.100 -0.536 0.000 1.149 287 T CB -0.185 68.198 68.868 -0.807 0.000 0.864 287 T HN 0.329 nan 8.240 nan 0.000 0.419 288 F N -0.180 119.706 119.950 -0.107 0.000 2.817 288 F HA 0.461 4.994 4.527 0.009 0.000 0.333 288 F C -0.078 175.594 175.800 -0.212 0.000 1.085 288 F CA -0.961 56.969 58.000 -0.118 0.000 1.170 288 F CB 0.724 39.668 39.000 -0.094 0.000 1.066 288 F HN -0.158 nan 8.300 nan 0.000 0.564 289 V N 0.318 120.096 119.914 -0.226 0.000 2.577 289 V HA 0.306 4.431 4.120 0.009 0.000 0.303 289 V C -0.162 175.701 176.094 -0.385 0.000 1.042 289 V CA -0.576 61.418 62.300 -0.510 0.000 0.872 289 V CB 2.239 33.240 31.823 -1.369 0.000 0.998 289 V HN -0.159 nan 8.190 nan 0.000 0.423 290 D N 2.318 122.599 120.400 -0.199 0.000 2.338 290 D HA 0.094 4.740 4.640 0.009 0.000 0.208 290 D C 0.417 176.716 176.300 -0.002 0.000 0.997 290 D CA 0.849 54.839 54.000 -0.018 0.000 0.880 290 D CB 0.467 41.268 40.800 0.001 0.000 0.980 290 D HN 0.506 nan 8.370 nan 0.000 0.509 291 N N -0.190 118.459 118.700 -0.085 0.000 2.571 291 N HA 0.014 4.759 4.740 0.009 0.000 0.286 291 N C -0.096 175.475 175.510 0.102 0.000 1.138 291 N CA -0.378 52.704 53.050 0.052 0.000 0.859 291 N CB 0.097 38.638 38.487 0.090 0.000 1.414 291 N HN -0.071 nan 8.380 nan 0.000 0.529 292 W N 1.836 123.302 121.300 0.278 0.000 2.358 292 W HA -0.156 4.510 4.660 0.009 0.000 0.303 292 W C 1.802 178.563 176.519 0.403 0.000 1.208 292 W CA 0.718 58.257 57.345 0.325 0.000 1.274 292 W CB -0.290 29.328 29.460 0.263 0.000 1.138 292 W HN 0.675 nan 8.180 nan 0.000 0.515 293 Y N 0.639 121.165 120.300 0.376 0.000 2.128 293 Y HA -0.261 4.294 4.550 0.009 0.000 0.284 293 Y C 2.060 177.987 175.900 0.046 0.000 1.154 293 Y CA 1.867 59.951 58.100 -0.027 0.000 1.149 293 Y CB -0.750 37.582 38.460 -0.214 0.000 0.976 293 Y HN -0.131 nan 8.280 nan 0.000 0.505 294 L N -1.573 119.648 121.223 -0.004 0.000 2.156 294 L HA -0.164 4.182 4.340 0.009 0.000 0.208 294 L C 2.242 179.100 176.870 -0.021 0.000 1.095 294 L CA 1.193 55.962 54.840 -0.117 0.000 0.770 294 L CB -0.700 41.375 42.059 0.027 0.000 0.914 294 L HN 0.464 nan 8.230 nan 0.000 0.439 295 W N 0.270 121.552 121.300 -0.031 0.000 2.358 295 W HA -0.233 4.433 4.660 0.010 0.000 0.303 295 W C 2.498 179.103 176.519 0.143 0.000 1.208 295 W CA 1.430 58.813 57.345 0.063 0.000 1.274 295 W CB -0.276 29.264 29.460 0.133 0.000 1.138 295 W HN 0.087 nan 8.180 nan 0.000 0.515 296 C N -0.689 118.773 119.300 0.269 0.000 2.440 296 C HA -0.156 4.309 4.460 0.009 0.000 0.278 296 C C 2.757 177.654 174.990 -0.154 0.000 1.295 296 C CA 1.107 60.173 59.018 0.080 0.000 1.738 296 C CB -1.322 26.616 27.740 0.331 0.000 1.987 296 C HN 0.229 nan 8.230 nan 0.000 0.492 297 V N 1.565 121.291 119.914 -0.314 0.000 2.287 297 V HA -0.275 3.851 4.120 0.009 0.000 0.248 297 V C 2.545 178.474 176.094 -0.274 0.000 1.053 297 V CA 2.283 64.388 62.300 -0.326 0.000 1.027 297 V CB -0.739 30.825 31.823 -0.431 0.000 0.646 297 V HN 0.609 nan 8.190 nan 0.000 0.447 298 K N -0.533 119.668 120.400 -0.332 0.000 2.074 298 K HA -0.234 4.091 4.320 0.009 0.000 0.209 298 K C 1.811 178.071 176.600 -0.568 0.000 1.048 298 K CA 1.857 57.871 56.287 -0.455 0.000 0.926 298 K CB -0.186 31.961 32.500 -0.589 0.000 0.713 298 K HN 0.575 nan 8.250 nan 0.000 0.444 299 H N -1.217 117.641 119.070 -0.355 0.000 2.517 299 H HA 0.155 4.717 4.556 0.009 0.000 0.282 299 H C 0.802 176.000 175.328 -0.218 0.000 1.023 299 H CA 0.670 56.517 56.048 -0.336 0.000 1.169 299 H CB 0.768 30.202 29.762 -0.548 0.000 1.454 299 H HN 0.569 nan 8.280 nan 0.000 0.556 300 G N 0.899 109.627 108.800 -0.120 0.000 2.160 300 G HA2 -0.327 3.638 3.960 0.009 0.000 0.251 300 G HA3 -0.327 3.638 3.960 0.009 0.000 0.251 300 G C 1.158 176.027 174.900 -0.053 0.000 1.008 300 G CA 0.589 45.639 45.100 -0.084 0.000 0.724 300 G HN 0.589 nan 8.290 nan 0.000 0.514 301 A N -0.951 121.846 122.820 -0.038 0.000 2.140 301 A HA 0.784 5.110 4.320 0.009 0.000 0.209 301 A C 1.626 179.247 177.584 0.061 0.000 1.181 301 A CA 1.590 53.633 52.037 0.010 0.000 0.824 301 A CB 0.080 19.099 19.000 0.032 0.000 0.879 301 A HN 2.050 nan 8.150 nan 0.000 0.480 302 A N 1.992 124.845 122.820 0.054 0.000 2.440 302 A HA 0.539 4.864 4.320 0.009 0.000 0.251 302 A C -2.010 175.620 177.584 0.077 0.000 1.089 302 A CA -1.082 51.049 52.037 0.157 0.000 0.779 302 A CB -0.410 18.566 19.000 -0.040 0.000 1.022 302 A HN 0.322 nan 8.150 nan 0.000 0.492 303 P HA 0.328 nan 4.420 nan 0.000 0.272 303 P C -1.003 176.120 177.300 -0.295 0.000 1.223 303 P CA -0.023 63.003 63.100 -0.123 0.000 0.784 303 P CB 0.837 32.470 31.700 -0.112 0.000 0.923 304 D N 0.257 120.369 120.400 -0.480 0.000 2.527 304 D HA 0.484 5.130 4.640 0.009 0.000 0.233 304 D C -1.396 174.496 176.300 -0.680 0.000 1.063 304 D CA -0.422 53.329 54.000 -0.415 0.000 0.880 304 D CB 1.034 41.754 40.800 -0.134 0.000 1.457 304 D HN 0.201 nan 8.370 nan 0.000 0.475 305 Y N 0.281 120.618 120.300 0.063 0.000 2.545 305 Y HA 0.507 5.062 4.550 0.009 0.000 0.348 305 Y C -1.644 174.288 175.900 0.053 0.000 1.002 305 Y CA -1.908 56.224 58.100 0.053 0.000 1.039 305 Y CB 0.676 39.165 38.460 0.050 0.000 1.271 305 Y HN 0.184 nan 8.280 nan 0.000 0.467 306 P HA 0.243 nan 4.420 nan 0.000 0.268 306 P C -0.720 176.676 177.300 0.160 0.000 1.208 306 P CA -0.376 62.812 63.100 0.146 0.000 0.777 306 P CB 0.468 32.244 31.700 0.126 0.000 0.875 307 A N 1.564 124.454 122.820 0.116 0.000 2.498 307 A HA 0.111 4.437 4.320 0.009 0.000 0.239 307 A C 0.260 177.929 177.584 0.142 0.000 1.068 307 A CA 0.119 52.223 52.037 0.111 0.000 0.766 307 A CB -0.285 18.751 19.000 0.060 0.000 1.003 307 A HN 0.731 nan 8.150 nan 0.000 0.497 308 Y N 2.367 122.681 120.300 0.023 0.000 2.488 308 Y HA 0.376 4.932 4.550 0.009 0.000 0.262 308 Y C 0.623 176.527 175.900 0.007 0.000 1.108 308 Y CA 0.370 58.477 58.100 0.012 0.000 1.299 308 Y CB -0.224 38.236 38.460 -0.000 0.000 1.231 308 Y HN 0.500 nan 8.280 nan 0.000 0.507 309 L N 2.880 124.144 121.223 0.068 0.000 2.464 309 L HA 0.249 4.594 4.340 0.009 0.000 0.264 309 L C -2.076 174.792 176.870 -0.002 0.000 1.199 309 L CA -2.029 52.802 54.840 -0.016 0.000 0.818 309 L CB -0.203 41.889 42.059 0.056 0.000 1.102 309 L HN 0.161 nan 8.230 nan 0.000 0.473 310 P HA 0.053 nan 4.420 nan 0.000 0.266 310 P C -0.593 176.713 177.300 0.011 0.000 1.195 310 P CA -0.292 62.803 63.100 -0.009 0.000 0.768 310 P CB 0.494 32.184 31.700 -0.016 0.000 0.838 311 A N 2.978 125.808 122.820 0.016 0.000 2.565 311 A HA 0.231 4.557 4.320 0.009 0.000 0.237 311 A C 0.294 177.886 177.584 0.014 0.000 1.053 311 A CA 0.728 52.778 52.037 0.022 0.000 0.755 311 A CB -0.579 18.435 19.000 0.023 0.000 0.980 311 A HN 0.499 nan 8.150 nan 0.000 0.506 312 T N 5.317 119.880 114.554 0.015 0.000 2.864 312 T HA 0.502 4.858 4.350 0.009 0.000 0.310 312 T C -2.356 172.349 174.700 0.008 0.000 1.040 312 T CA -0.557 61.548 62.100 0.010 0.000 0.977 312 T CB 0.803 69.676 68.868 0.010 0.000 0.976 312 T HN 0.635 nan 8.240 nan 0.000 0.459 313 P HA 0.192 nan 4.420 nan 0.000 0.269 313 P C -0.265 177.036 177.300 0.002 0.000 1.209 313 P CA -0.551 62.551 63.100 0.004 0.000 0.776 313 P CB 0.473 32.174 31.700 0.002 0.000 0.876 314 D N 3.087 123.488 120.400 0.002 0.000 2.389 314 D HA -0.013 4.633 4.640 0.009 0.000 0.263 314 D C -1.219 175.079 176.300 -0.003 0.000 1.255 314 D CA -1.631 52.369 54.000 -0.001 0.000 0.914 314 D CB 0.517 41.316 40.800 -0.001 0.000 1.116 314 D HN 0.183 nan 8.370 nan 0.000 0.502 315 P HA -0.083 nan 4.420 nan 0.000 0.226 315 P C 0.953 178.250 177.300 -0.005 0.000 1.153 315 P CA 0.515 63.612 63.100 -0.004 0.000 0.777 315 P CB 0.152 31.849 31.700 -0.004 0.000 0.794 316 A N 0.184 123.001 122.820 -0.006 0.000 2.070 316 A HA -0.082 4.243 4.320 0.009 0.000 0.220 316 A C 2.254 179.834 177.584 -0.007 0.000 1.159 316 A CA 1.569 53.602 52.037 -0.007 0.000 0.656 316 A CB -1.163 17.832 19.000 -0.009 0.000 0.800 316 A HN 0.198 nan 8.150 nan 0.000 0.453 317 S N -0.661 115.035 115.700 -0.005 0.000 2.558 317 S HA 0.266 4.741 4.470 0.009 0.000 0.217 317 S C 0.541 175.138 174.600 -0.004 0.000 0.975 317 S CA -0.315 57.882 58.200 -0.005 0.000 0.912 317 S CB -0.283 62.914 63.200 -0.004 0.000 0.776 317 S HN 0.467 nan 8.310 nan 0.000 0.526 318 L N 3.378 124.599 121.223 -0.004 0.000 2.461 318 L HA 0.193 4.539 4.340 0.009 0.000 0.272 318 L C -1.992 174.876 176.870 -0.004 0.000 1.197 318 L CA -1.729 53.108 54.840 -0.004 0.000 0.836 318 L CB -0.087 41.970 42.059 -0.004 0.000 1.105 318 L HN 0.004 nan 8.230 nan 0.000 0.477 319 P HA 0.055 nan 4.420 nan 0.000 0.271 319 P C 0.572 177.869 177.300 -0.004 0.000 1.233 319 P CA 0.378 63.476 63.100 -0.004 0.000 0.764 319 P CB 0.907 32.605 31.700 -0.004 0.000 0.825 320 G N 2.292 111.089 108.800 -0.005 0.000 2.143 320 G HA2 -0.140 3.826 3.960 0.009 0.000 0.249 320 G HA3 -0.140 3.826 3.960 0.009 0.000 0.249 320 G C 0.376 175.273 174.900 -0.005 0.000 0.981 320 G CA -0.016 45.081 45.100 -0.005 0.000 0.665 320 G HN 0.880 nan 8.290 nan 0.000 0.528 321 A N 0.676 123.493 122.820 -0.005 0.000 2.407 321 A HA 0.702 5.027 4.320 0.009 0.000 0.248 321 A C -0.506 177.074 177.584 -0.006 0.000 1.082 321 A CA -0.357 51.677 52.037 -0.006 0.000 0.785 321 A CB 0.174 19.171 19.000 -0.006 0.000 1.020 321 A HN 0.339 nan 8.150 nan 0.000 0.489 322 P HA 0.436 nan 4.420 nan 0.000 0.271 322 P C 0.371 177.666 177.300 -0.008 0.000 1.244 322 P CA -0.169 62.927 63.100 -0.007 0.000 0.793 322 P CB 0.180 31.876 31.700 -0.007 0.000 0.984 323 K N 0.000 120.395 120.400 -0.009 0.000 2.780 323 K HA 0.000 4.326 4.320 0.009 0.000 0.191 323 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 323 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543