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 3o0d_1_E DATA FIRST_RESID 1 DATA SEQUENCE VYTSTETSHI DQESYNFFEK YARLANIGYc VGPGTKIFKP FNcGLQcAHF DATA SEQUENCE PNVELIEEFH DPRLIFDVSG YLAVDHASKQ IYLVIRGTHS LEDVITDIRI DATA SEQUENCE MQAPLTNFDL AANISSTATC DDCLVHNGFI QSYNNTYNQI GPKLDSVIEQ DATA SEQUENCE YPDYQIAVTG HSLGGAAALL FGINLKVNGH DPLVVTLGQP IVGNAGFANW DATA SEQUENCE VDKLFFGQEN PDVSKVSKDR KLYRITHRGD IVPQVPFWDG YQHCSGEVFI DATA SEQUENCE DWPLIHPPLS NVVMcQGQSN KQcSAGNTLL QQVNVIGNHL QYFVTEGVcG DATA SEQUENCE I 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.002 176.094 -0.153 0.000 1.182 1 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 1 V CB 0.000 31.751 31.823 -0.121 0.000 1.184 2 Y N 3.803 124.116 120.300 0.020 0.000 2.587 2 Y HA 0.490 5.040 4.550 0.000 0.000 0.344 2 Y C 1.008 176.906 175.900 -0.004 0.000 1.061 2 Y CA 0.555 58.658 58.100 0.005 0.000 1.370 2 Y CB 0.552 39.011 38.460 -0.002 0.000 1.163 2 Y HN 0.370 nan 8.280 nan 0.000 0.527 3 T N -0.503 114.122 114.554 0.119 0.000 2.940 3 T HA 0.813 5.163 4.350 0.000 0.000 0.288 3 T C -0.300 174.426 174.700 0.042 0.000 1.033 3 T CA -0.858 61.276 62.100 0.057 0.000 1.033 3 T CB 2.147 71.029 68.868 0.024 0.000 1.079 3 T HN 0.468 nan 8.240 nan 0.000 0.496 4 S N -0.648 115.056 115.700 0.008 0.000 2.625 4 S HA 0.643 5.113 4.470 0.000 0.000 0.271 4 S C 0.139 174.723 174.600 -0.026 0.000 1.161 4 S CA -0.099 58.097 58.200 -0.007 0.000 0.820 4 S CB 1.503 64.692 63.200 -0.018 0.000 1.137 4 S HN 1.280 nan 8.310 nan 0.000 0.470 5 T N -0.623 113.914 114.554 -0.027 0.000 3.200 5 T HA 0.417 4.767 4.350 0.000 0.000 0.284 5 T C -0.314 174.363 174.700 -0.038 0.000 1.009 5 T CA -0.340 61.736 62.100 -0.040 0.000 0.907 5 T CB -0.263 68.586 68.868 -0.031 0.000 1.120 5 T HN 0.537 nan 8.240 nan 0.000 0.534 6 E N 2.563 122.743 120.200 -0.034 0.000 2.289 6 E HA 0.469 4.819 4.350 0.000 0.000 0.278 6 E C 0.119 176.694 176.600 -0.042 0.000 1.032 6 E CA -0.388 55.993 56.400 -0.031 0.000 0.854 6 E CB 1.052 30.736 29.700 -0.025 0.000 1.046 6 E HN 0.580 nan 8.360 nan 0.000 0.409 7 T N -0.863 113.665 114.554 -0.043 0.000 2.887 7 T HA 0.672 5.022 4.350 0.000 0.000 0.292 7 T C -0.256 174.407 174.700 -0.061 0.000 1.087 7 T CA -0.912 61.157 62.100 -0.053 0.000 1.009 7 T CB 1.769 70.599 68.868 -0.064 0.000 1.203 7 T HN 0.214 nan 8.240 nan 0.000 0.518 8 S N 0.054 115.717 115.700 -0.062 0.000 2.546 8 S HA 0.510 4.980 4.470 0.000 0.000 0.274 8 S C -0.936 173.628 174.600 -0.059 0.000 1.121 8 S CA -0.859 57.316 58.200 -0.041 0.000 0.887 8 S CB 1.027 64.247 63.200 0.032 0.000 1.094 8 S HN 0.718 nan 8.310 nan 0.000 0.474 9 H N 1.661 120.787 119.070 0.093 0.000 2.660 9 H HA 0.515 5.071 4.556 0.000 0.000 0.374 9 H C 0.268 175.676 175.328 0.133 0.000 1.291 9 H CA 0.104 56.218 56.048 0.110 0.000 1.437 9 H CB 0.589 30.401 29.762 0.084 0.000 1.509 9 H HN 0.629 nan 8.280 nan 0.000 0.614 10 I N -1.134 119.623 120.570 0.312 0.000 3.002 10 I HA 0.358 4.528 4.170 0.000 0.000 0.310 10 I C -0.404 175.837 176.117 0.206 0.000 1.087 10 I CA -1.227 60.231 61.300 0.263 0.000 1.017 10 I CB 2.303 40.515 38.000 0.354 0.000 1.226 10 I HN 0.401 nan 8.210 nan 0.000 0.443 11 D N 1.936 122.427 120.400 0.152 0.000 2.432 11 D HA 0.151 4.791 4.640 0.000 0.000 0.258 11 D C 0.622 176.990 176.300 0.115 0.000 1.146 11 D CA -0.377 53.683 54.000 0.099 0.000 1.015 11 D CB 0.984 41.815 40.800 0.052 0.000 1.107 11 D HN 0.727 nan 8.370 nan 0.000 0.529 12 Q N -0.371 119.462 119.800 0.055 0.000 2.124 12 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 12 Q C 1.804 177.849 176.000 0.074 0.000 0.977 12 Q CA 2.013 57.838 55.803 0.037 0.000 0.850 12 Q CB -0.230 28.484 28.738 -0.040 0.000 0.901 12 Q HN 0.709 nan 8.270 nan 0.000 0.429 13 E N -1.067 119.153 120.200 0.032 0.000 2.110 13 E HA -0.160 4.190 4.350 0.000 0.000 0.193 13 E C 1.653 178.248 176.600 -0.008 0.000 0.988 13 E CA 1.296 57.700 56.400 0.007 0.000 0.804 13 E CB -0.018 29.667 29.700 -0.026 0.000 0.745 13 E HN 0.359 nan 8.360 nan 0.000 0.458 14 S N -0.320 115.374 115.700 -0.010 0.000 2.371 14 S HA -0.143 4.327 4.470 0.000 0.000 0.224 14 S C 1.556 176.134 174.600 -0.035 0.000 1.029 14 S CA 0.931 59.058 58.200 -0.122 0.000 0.978 14 S CB -0.445 62.740 63.200 -0.025 0.000 0.833 14 S HN 0.452 nan 8.310 nan 0.000 0.466 15 Y N 3.140 123.485 120.300 0.076 0.000 2.165 15 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 15 Y C 2.015 177.913 175.900 -0.004 0.000 1.155 15 Y CA 1.540 59.755 58.100 0.192 0.000 1.164 15 Y CB -0.278 38.296 38.460 0.190 0.000 0.978 15 Y HN 0.197 nan 8.280 nan 0.000 0.513 16 N N 0.111 118.968 118.700 0.263 0.000 2.223 16 N HA -0.218 4.522 4.740 0.000 0.000 0.185 16 N C 1.650 177.128 175.510 -0.055 0.000 1.016 16 N CA 1.533 54.643 53.050 0.100 0.000 0.863 16 N CB -0.921 37.605 38.487 0.066 0.000 0.983 16 N HN 0.521 nan 8.380 nan 0.000 0.429 17 F N 0.974 120.767 119.950 -0.262 0.000 2.075 17 F HA -0.162 4.365 4.527 0.000 0.000 0.297 17 F C 1.782 177.376 175.800 -0.342 0.000 1.113 17 F CA 1.332 59.131 58.000 -0.335 0.000 1.218 17 F CB -0.395 38.342 39.000 -0.437 0.000 0.984 17 F HN -0.161 nan 8.300 nan 0.000 0.472 18 F N 1.170 120.960 119.950 -0.267 0.000 2.134 18 F HA -0.139 4.388 4.527 0.000 0.000 0.299 18 F C 2.611 177.903 175.800 -0.848 0.000 1.097 18 F CA 1.656 59.331 58.000 -0.542 0.000 1.264 18 F CB -1.361 37.376 39.000 -0.439 0.000 1.001 18 F HN 0.163 nan 8.300 nan 0.000 0.479 19 E N 0.886 120.541 120.200 -0.908 0.000 2.077 19 E HA -0.278 4.072 4.350 0.000 0.000 0.193 19 E C 2.336 178.684 176.600 -0.421 0.000 0.989 19 E CA 1.417 57.325 56.400 -0.820 0.000 0.800 19 E CB -0.141 29.262 29.700 -0.496 0.000 0.746 19 E HN 0.398 nan 8.360 nan 0.000 0.452 20 K N -0.334 119.825 120.400 -0.402 0.000 2.044 20 K HA -0.232 4.088 4.320 0.000 0.000 0.210 20 K C 1.888 178.195 176.600 -0.489 0.000 1.049 20 K CA 1.919 57.965 56.287 -0.403 0.000 0.927 20 K CB -0.337 31.857 32.500 -0.511 0.000 0.713 20 K HN 0.203 nan 8.250 nan 0.000 0.443 21 Y N 0.275 120.400 120.300 -0.293 0.000 2.352 21 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 21 Y C 2.363 178.164 175.900 -0.165 0.000 1.136 21 Y CA 0.915 58.858 58.100 -0.262 0.000 1.227 21 Y CB -0.365 37.903 38.460 -0.319 0.000 0.991 21 Y HN 0.239 nan 8.280 nan 0.000 0.545 22 A N 0.500 123.280 122.820 -0.068 0.000 1.930 22 A HA -0.183 4.137 4.320 0.000 0.000 0.217 22 A C 2.279 179.853 177.584 -0.016 0.000 1.175 22 A CA 1.443 53.476 52.037 -0.005 0.000 0.627 22 A CB -0.449 18.582 19.000 0.052 0.000 0.815 22 A HN 0.389 nan 8.150 nan 0.000 0.443 23 R N -0.521 119.955 120.500 -0.040 0.000 2.073 23 R HA -0.044 4.296 4.340 0.000 0.000 0.234 23 R C 2.055 178.374 176.300 0.032 0.000 1.134 23 R CA 1.493 57.615 56.100 0.037 0.000 0.952 23 R CB -0.593 29.790 30.300 0.138 0.000 0.850 23 R HN 0.485 nan 8.270 nan 0.000 0.433 24 L N 0.342 121.519 121.223 -0.076 0.000 2.083 24 L HA -0.143 4.197 4.340 0.000 0.000 0.209 24 L C 2.730 179.599 176.870 -0.001 0.000 1.083 24 L CA 1.137 55.886 54.840 -0.150 0.000 0.752 24 L CB -0.592 41.210 42.059 -0.429 0.000 0.899 24 L HN 0.258 nan 8.230 nan 0.000 0.433 25 A N 0.423 123.235 122.820 -0.014 0.000 1.902 25 A HA -0.267 4.053 4.320 0.000 0.000 0.217 25 A C 2.160 179.799 177.584 0.093 0.000 1.181 25 A CA 2.018 54.066 52.037 0.018 0.000 0.623 25 A CB -0.786 18.235 19.000 0.035 0.000 0.818 25 A HN 0.540 nan 8.150 nan 0.000 0.443 26 N N 0.663 119.423 118.700 0.100 0.000 2.149 26 N HA -0.148 4.592 4.740 0.000 0.000 0.188 26 N C 1.565 177.179 175.510 0.174 0.000 1.019 26 N CA 1.832 54.976 53.050 0.157 0.000 0.857 26 N CB -0.381 38.137 38.487 0.050 0.000 0.997 26 N HN 0.533 nan 8.380 nan 0.000 0.426 27 I N 0.661 121.296 120.570 0.108 0.000 2.454 27 I HA -0.127 4.043 4.170 0.000 0.000 0.254 27 I C 2.363 178.540 176.117 0.100 0.000 1.156 27 I CA 0.946 62.266 61.300 0.034 0.000 1.433 27 I CB -0.538 37.416 38.000 -0.075 0.000 1.082 27 I HN 0.195 nan 8.210 nan 0.000 0.432 28 G N 0.061 108.975 108.800 0.189 0.000 2.479 28 G HA2 -0.263 3.698 3.960 0.000 0.000 0.220 28 G HA3 -0.263 3.698 3.960 0.000 0.000 0.220 28 G C 1.231 176.002 174.900 -0.215 0.000 1.115 28 G CA 0.553 45.651 45.100 -0.003 0.000 0.757 28 G HN 0.400 nan 8.290 nan 0.000 0.560 29 Y N -0.598 119.702 120.300 0.001 0.000 2.529 29 Y HA 0.124 4.674 4.550 0.000 0.000 0.290 29 Y C 2.161 178.026 175.900 -0.059 0.000 1.177 29 Y CA -0.311 57.773 58.100 -0.025 0.000 1.305 29 Y CB -0.015 38.431 38.460 -0.025 0.000 1.047 29 Y HN 0.167 nan 8.280 nan 0.000 0.522 30 c N -0.386 118.214 118.600 0.000 0.000 2.673 30 c HA 0.283 4.853 4.570 0.000 0.000 0.274 30 c C 0.802 174.805 174.090 -0.145 0.000 1.276 30 c CA -0.625 55.650 56.329 -0.091 0.000 1.701 30 c CB -1.256 41.156 42.510 -0.163 0.000 1.836 30 c HN -0.028 nan 8.230 nan 0.000 0.596 31 V N 1.651 121.492 119.914 -0.122 0.000 2.407 31 V HA 0.786 4.906 4.120 0.000 0.000 0.278 31 V C 0.630 176.635 176.094 -0.147 0.000 1.037 31 V CA 0.870 63.080 62.300 -0.149 0.000 0.900 31 V CB 0.651 32.380 31.823 -0.158 0.000 0.983 31 V HN 0.663 nan 8.190 nan 0.000 0.459 32 G N 6.322 114.994 108.800 -0.212 0.000 2.343 32 G HA2 0.052 4.012 3.960 0.000 0.000 0.465 32 G HA3 0.052 4.012 3.960 0.000 0.000 0.465 32 G C -3.410 171.302 174.900 -0.314 0.000 1.282 32 G CA -0.934 43.948 45.100 -0.364 0.000 0.996 32 G HN 0.551 nan 8.290 nan 0.000 0.521 33 P HA 0.398 nan 4.420 nan 0.000 0.271 33 P C 1.039 178.256 177.300 -0.140 0.000 1.216 33 P CA 1.779 64.746 63.100 -0.222 0.000 0.771 33 P CB 0.903 32.487 31.700 -0.194 0.000 0.864 34 G N 0.526 109.260 108.800 -0.110 0.000 2.159 34 G HA2 -0.198 3.762 3.960 0.000 0.000 0.256 34 G HA3 -0.198 3.762 3.960 0.000 0.000 0.256 34 G C 0.244 175.094 174.900 -0.082 0.000 0.977 34 G CA 0.547 45.601 45.100 -0.077 0.000 0.652 34 G HN 0.897 nan 8.290 nan 0.000 0.531 35 T N -1.360 113.121 114.554 -0.122 0.000 2.681 35 T HA 0.688 5.038 4.350 0.000 0.000 0.296 35 T C -1.858 172.707 174.700 -0.223 0.000 1.157 35 T CA -0.266 61.753 62.100 -0.134 0.000 1.025 35 T CB 1.669 70.477 68.868 -0.099 0.000 1.441 35 T HN 0.226 nan 8.240 nan 0.000 0.504 36 K N 1.553 121.782 120.400 -0.286 0.000 2.557 36 K HA 0.450 4.770 4.320 0.000 0.000 0.257 36 K C -1.481 174.835 176.600 -0.473 0.000 0.933 36 K CA -0.421 55.564 56.287 -0.503 0.000 0.820 36 K CB 1.846 33.786 32.500 -0.933 0.000 1.330 36 K HN 0.590 nan 8.250 nan 0.000 0.432 37 I N 3.415 123.712 120.570 -0.455 0.000 2.359 37 I HA 0.306 4.476 4.170 0.000 0.000 0.284 37 I C -0.397 175.525 176.117 -0.325 0.000 1.018 37 I CA -0.725 60.349 61.300 -0.376 0.000 1.173 37 I CB 0.412 38.189 38.000 -0.372 0.000 1.326 37 I HN 0.319 nan 8.210 nan 0.000 0.462 38 F N 5.462 125.344 119.950 -0.112 0.000 2.389 38 F HA 0.316 4.843 4.527 0.000 0.000 0.337 38 F C 1.002 176.786 175.800 -0.026 0.000 1.112 38 F CA -0.531 57.435 58.000 -0.057 0.000 1.192 38 F CB 0.546 39.517 39.000 -0.048 0.000 1.185 38 F HN 0.269 nan 8.300 nan 0.000 0.552 39 K N 3.264 123.789 120.400 0.209 0.000 2.319 39 K HA 0.104 4.424 4.320 0.000 0.000 0.265 39 K C -1.510 175.179 176.600 0.148 0.000 1.000 39 K CA -1.153 55.228 56.287 0.156 0.000 0.943 39 K CB 0.301 32.873 32.500 0.122 0.000 0.950 39 K HN 0.280 nan 8.250 nan 0.000 0.485 40 P HA -0.011 nan 4.420 nan 0.000 0.217 40 P C -0.043 177.417 177.300 0.266 0.000 1.154 40 P CA 0.838 64.040 63.100 0.170 0.000 0.841 40 P CB 0.290 32.082 31.700 0.153 0.000 0.788 41 F N -0.007 119.974 119.950 0.051 0.000 3.098 41 F HA 0.357 4.884 4.527 0.000 0.000 0.403 41 F C -1.625 174.199 175.800 0.041 0.000 1.195 41 F CA -0.861 57.148 58.000 0.016 0.000 1.220 41 F CB -0.214 38.798 39.000 0.021 0.000 2.443 41 F HN -0.313 nan 8.300 nan 0.000 0.632 42 N N 2.261 120.919 118.700 -0.070 0.000 2.346 42 N HA 0.630 5.370 4.740 0.000 0.000 0.289 42 N C -0.565 174.937 175.510 -0.013 0.000 1.027 42 N CA -0.348 52.693 53.050 -0.015 0.000 0.864 42 N CB 1.678 40.214 38.487 0.082 0.000 1.370 42 N HN 0.405 nan 8.380 nan 0.000 0.481 43 c N 0.408 118.968 118.600 -0.065 0.000 3.890 43 c HA 0.769 5.339 4.570 0.000 0.000 0.339 43 c C 0.778 174.850 174.090 -0.030 0.000 2.844 43 c CA -0.053 56.242 56.329 -0.058 0.000 1.581 43 c CB -1.026 41.352 42.510 -0.219 0.000 3.177 43 c HN 0.991 nan 8.230 nan 0.000 0.350 44 G N 1.787 110.585 108.800 -0.003 0.000 2.499 44 G HA2 -0.131 3.829 3.960 0.000 0.000 0.232 44 G HA3 -0.131 3.829 3.960 0.000 0.000 0.232 44 G C 0.162 175.068 174.900 0.010 0.000 1.251 44 G CA 0.182 45.284 45.100 0.003 0.000 0.917 44 G HN 0.988 nan 8.290 nan 0.000 0.580 45 L N 0.482 121.723 121.223 0.030 0.000 2.083 45 L HA 0.039 4.379 4.340 0.000 0.000 0.209 45 L C 3.057 180.016 176.870 0.148 0.000 1.083 45 L CA 2.950 57.827 54.840 0.061 0.000 0.752 45 L CB -0.383 41.722 42.059 0.077 0.000 0.899 45 L HN 0.601 nan 8.230 nan 0.000 0.433 46 Q N -1.730 118.152 119.800 0.138 0.000 2.096 46 Q HA -0.098 4.242 4.340 0.000 0.000 0.197 46 Q C 2.427 178.617 176.000 0.317 0.000 0.964 46 Q CA 1.588 57.532 55.803 0.234 0.000 0.838 46 Q CB -0.845 27.973 28.738 0.133 0.000 0.906 46 Q HN 0.508 nan 8.270 nan 0.000 0.444 47 c N 0.849 119.517 118.600 0.113 0.000 2.432 47 c HA 0.035 4.605 4.570 0.000 0.000 0.282 47 c C 2.629 176.875 174.090 0.261 0.000 1.388 47 c CA 0.415 56.801 56.329 0.096 0.000 1.777 47 c CB -1.125 41.181 42.510 -0.339 0.000 1.882 47 c HN 0.519 nan 8.230 nan 0.000 0.520 48 A N -0.518 122.374 122.820 0.120 0.000 2.125 48 A HA -0.170 4.150 4.320 0.000 0.000 0.219 48 A C 1.694 179.231 177.584 -0.078 0.000 1.156 48 A CA 1.126 53.166 52.037 0.005 0.000 0.671 48 A CB -0.769 18.173 19.000 -0.096 0.000 0.794 48 A HN 0.790 nan 8.150 nan 0.000 0.459 49 H N -2.347 116.705 119.070 -0.030 0.000 2.553 49 H HA 0.100 4.656 4.556 0.000 0.000 0.269 49 H C -0.717 174.249 175.328 -0.604 0.000 1.011 49 H CA 0.485 56.331 56.048 -0.337 0.000 1.150 49 H CB -0.051 29.405 29.762 -0.510 0.000 1.339 49 H HN 0.506 nan 8.280 nan 0.000 0.604 50 F N 2.040 122.104 119.950 0.190 0.000 2.531 50 F HA 0.268 4.795 4.527 0.000 0.000 0.333 50 F C -2.116 173.777 175.800 0.156 0.000 1.292 50 F CA -2.396 55.720 58.000 0.193 0.000 1.184 50 F CB 0.975 40.164 39.000 0.315 0.000 1.426 50 F HN -0.052 nan 8.300 nan 0.000 0.559 51 P HA 0.047 nan 4.420 nan 0.000 0.271 51 P C 0.302 177.685 177.300 0.138 0.000 1.218 51 P CA 0.179 63.358 63.100 0.132 0.000 0.780 51 P CB 0.846 32.583 31.700 0.062 0.000 0.901 52 N N -0.274 118.504 118.700 0.129 0.000 2.776 52 N HA -0.115 4.625 4.740 0.000 0.000 0.250 52 N C -1.078 174.513 175.510 0.136 0.000 1.112 52 N CA 0.537 53.670 53.050 0.138 0.000 0.733 52 N CB -1.425 37.137 38.487 0.125 0.000 1.097 52 N HN 0.163 nan 8.380 nan 0.000 0.558 53 V N 0.716 120.688 119.914 0.096 0.000 2.483 53 V HA 0.382 4.502 4.120 0.000 0.000 0.295 53 V C 0.436 176.515 176.094 -0.026 0.000 1.035 53 V CA -0.529 61.723 62.300 -0.081 0.000 0.896 53 V CB 1.911 33.547 31.823 -0.311 0.000 0.986 53 V HN 0.076 nan 8.190 nan 0.000 0.447 54 E N 3.155 123.313 120.200 -0.068 0.000 2.187 54 E HA 0.439 4.790 4.350 0.000 0.000 0.268 54 E C -1.044 175.550 176.600 -0.010 0.000 0.896 54 E CA -0.967 55.454 56.400 0.035 0.000 0.766 54 E CB 2.609 32.375 29.700 0.110 0.000 1.142 54 E HN 0.516 nan 8.360 nan 0.000 0.408 55 L N 4.337 125.621 121.223 0.101 0.000 2.360 55 L HA 0.085 4.425 4.340 0.000 0.000 0.276 55 L C 0.256 177.191 176.870 0.108 0.000 1.121 55 L CA 0.238 55.159 54.840 0.134 0.000 0.845 55 L CB 0.316 42.490 42.059 0.193 0.000 1.143 55 L HN 0.652 nan 8.230 nan 0.000 0.452 56 I N 2.499 123.136 120.570 0.111 0.000 2.429 56 I HA 0.245 4.415 4.170 0.000 0.000 0.247 56 I C 0.532 176.715 176.117 0.109 0.000 1.099 56 I CA 0.686 62.047 61.300 0.102 0.000 1.422 56 I CB -0.808 37.246 38.000 0.091 0.000 1.112 56 I HN 0.763 nan 8.210 nan 0.000 0.430 57 E N -0.309 119.976 120.200 0.142 0.000 2.400 57 E HA 0.311 4.661 4.350 0.000 0.000 0.285 57 E C -1.266 175.453 176.600 0.198 0.000 1.005 57 E CA -0.350 56.137 56.400 0.145 0.000 0.816 57 E CB 1.672 31.455 29.700 0.138 0.000 1.220 57 E HN 0.098 nan 8.360 nan 0.000 0.426 58 E N 2.139 122.427 120.200 0.146 0.000 2.222 58 E HA 0.650 5.000 4.350 0.000 0.000 0.267 58 E C -0.870 175.835 176.600 0.175 0.000 0.963 58 E CA -0.903 55.546 56.400 0.082 0.000 0.837 58 E CB 1.380 31.073 29.700 -0.012 0.000 1.183 58 E HN 0.371 nan 8.360 nan 0.000 0.403 59 F N -0.709 119.278 119.950 0.062 0.000 2.601 59 F HA 0.626 5.153 4.527 0.000 0.000 0.309 59 F C -0.882 174.982 175.800 0.106 0.000 1.089 59 F CA -1.103 56.931 58.000 0.057 0.000 0.940 59 F CB 1.363 40.373 39.000 0.016 0.000 1.273 59 F HN 0.467 nan 8.300 nan 0.000 0.450 60 H N 0.381 119.538 119.070 0.145 0.000 3.042 60 H HA 0.458 5.014 4.556 0.000 0.000 0.345 60 H C -2.466 172.918 175.328 0.093 0.000 1.052 60 H CA -0.504 55.573 56.048 0.049 0.000 1.311 60 H CB 1.642 31.384 29.762 -0.033 0.000 1.810 60 H HN 0.807 nan 8.280 nan 0.000 0.505 61 D N 5.722 125.925 120.400 -0.329 0.000 2.696 61 D HA 0.251 4.891 4.640 0.000 0.000 0.251 61 D C -2.509 173.566 176.300 -0.376 0.000 1.188 61 D CA -2.235 51.608 54.000 -0.262 0.000 0.876 61 D CB 2.997 43.780 40.800 -0.029 0.000 1.334 61 D HN 0.436 nan 8.370 nan 0.000 0.540 62 P HA 0.279 nan 4.420 nan 0.000 0.278 62 P C 0.814 178.201 177.300 0.145 0.000 1.502 62 P CA -0.120 62.873 63.100 -0.179 0.000 1.114 62 P CB 0.754 32.348 31.700 -0.176 0.000 1.541 63 R N -0.254 120.300 120.500 0.091 0.000 2.066 63 R HA 0.099 4.439 4.340 0.000 0.000 0.232 63 R C 0.954 177.325 176.300 0.119 0.000 1.131 63 R CA 1.000 57.163 56.100 0.106 0.000 0.955 63 R CB -0.290 30.051 30.300 0.068 0.000 0.851 63 R HN 0.234 nan 8.270 nan 0.000 0.432 64 L N -0.428 120.869 121.223 0.123 0.000 2.319 64 L HA 0.228 4.568 4.340 0.000 0.000 0.267 64 L C 0.849 177.723 176.870 0.006 0.000 1.011 64 L CA -0.684 54.191 54.840 0.059 0.000 0.818 64 L CB 1.467 43.587 42.059 0.102 0.000 1.316 64 L HN -0.079 nan 8.230 nan 0.000 0.432 65 I N 0.544 121.009 120.570 -0.174 0.000 2.454 65 I HA -0.195 3.976 4.170 0.000 0.000 0.254 65 I C 1.444 177.404 176.117 -0.261 0.000 1.156 65 I CA 1.781 62.851 61.300 -0.382 0.000 1.433 65 I CB -0.136 37.569 38.000 -0.493 0.000 1.082 65 I HN 0.441 nan 8.210 nan 0.000 0.432 66 F N 0.335 120.350 119.950 0.109 0.000 2.692 66 F HA 0.176 4.703 4.527 0.000 0.000 0.303 66 F C 0.979 176.882 175.800 0.171 0.000 1.114 66 F CA -0.443 57.654 58.000 0.163 0.000 1.361 66 F CB -0.656 38.450 39.000 0.176 0.000 1.063 66 F HN -0.040 nan 8.300 nan 0.000 0.550 67 D N 0.027 120.586 120.400 0.264 0.000 2.383 67 D HA 0.372 5.012 4.640 0.000 0.000 0.248 67 D C 0.119 176.525 176.300 0.175 0.000 1.170 67 D CA 0.188 54.312 54.000 0.206 0.000 0.977 67 D CB 1.779 42.664 40.800 0.141 0.000 1.120 67 D HN -0.045 nan 8.370 nan 0.000 0.481 68 V N -2.557 117.448 119.914 0.151 0.000 3.074 68 V HA 0.879 5.000 4.120 0.000 0.000 0.314 68 V C -0.317 175.861 176.094 0.140 0.000 1.117 68 V CA -0.592 61.804 62.300 0.160 0.000 1.014 68 V CB 2.016 33.983 31.823 0.239 0.000 1.057 68 V HN 0.472 nan 8.190 nan 0.000 0.438 69 S N -0.106 115.615 115.700 0.035 0.000 2.661 69 S HA 1.057 5.528 4.470 0.000 0.000 0.285 69 S C 0.035 174.271 174.600 -0.607 0.000 1.138 69 S CA -0.060 58.033 58.200 -0.178 0.000 0.855 69 S CB 1.693 64.848 63.200 -0.076 0.000 1.136 69 S HN 1.951 nan 8.310 nan 0.000 0.484 70 G N 0.029 108.078 108.800 -1.252 0.000 2.344 70 G HA2 0.481 4.441 3.960 0.000 0.000 0.282 70 G HA3 0.481 4.441 3.960 0.000 0.000 0.282 70 G C -2.338 171.905 174.900 -1.094 0.000 1.281 70 G CA -0.381 44.075 45.100 -1.074 0.000 0.877 70 G HN 1.159 nan 8.290 nan 0.000 0.494 71 Y N -1.982 118.017 120.300 -0.501 0.000 2.638 71 Y HA 0.854 5.404 4.550 0.000 0.000 0.335 71 Y C -1.520 174.443 175.900 0.106 0.000 1.155 71 Y CA -1.673 56.346 58.100 -0.135 0.000 1.046 71 Y CB 1.847 40.257 38.460 -0.082 0.000 1.303 71 Y HN 0.952 nan 8.280 nan 0.000 0.460 72 L N 2.570 123.983 121.223 0.317 0.000 2.356 72 L HA 0.988 5.328 4.340 0.000 0.000 0.277 72 L C -0.991 176.020 176.870 0.235 0.000 0.996 72 L CA -0.659 54.295 54.840 0.190 0.000 0.822 72 L CB 1.183 43.325 42.059 0.137 0.000 1.256 72 L HN 1.076 nan 8.230 nan 0.000 0.413 73 A N 4.084 127.009 122.820 0.174 0.000 2.532 73 A HA 0.914 5.234 4.320 0.000 0.000 0.290 73 A C -1.643 175.844 177.584 -0.161 0.000 1.143 73 A CA -0.619 51.444 52.037 0.043 0.000 0.728 73 A CB 1.995 21.015 19.000 0.033 0.000 1.317 73 A HN 0.469 nan 8.150 nan 0.000 0.414 74 V N 1.531 121.269 119.914 -0.294 0.000 2.487 74 V HA 0.399 4.519 4.120 0.000 0.000 0.298 74 V C -1.175 174.546 176.094 -0.621 0.000 1.028 74 V CA -0.517 61.483 62.300 -0.499 0.000 0.860 74 V CB 1.808 33.269 31.823 -0.603 0.000 0.991 74 V HN 0.892 nan 8.190 nan 0.000 0.427 75 D N 2.800 122.789 120.400 -0.685 0.000 2.427 75 D HA 0.260 4.900 4.640 0.000 0.000 0.226 75 D C 0.820 176.848 176.300 -0.453 0.000 1.076 75 D CA -0.254 53.449 54.000 -0.496 0.000 0.849 75 D CB 0.793 41.299 40.800 -0.491 0.000 1.052 75 D HN 0.584 nan 8.370 nan 0.000 0.515 76 H N 2.330 121.328 119.070 -0.121 0.000 2.529 76 H HA 0.055 4.611 4.556 0.000 0.000 0.277 76 H C 1.447 176.703 175.328 -0.120 0.000 0.999 76 H CA 0.855 56.857 56.048 -0.077 0.000 1.256 76 H CB 0.496 30.271 29.762 0.022 0.000 1.402 76 H HN 0.513 nan 8.280 nan 0.000 0.566 77 A N 0.793 123.610 122.820 -0.004 0.000 1.930 77 A HA -0.086 4.234 4.320 0.000 0.000 0.215 77 A C 2.453 179.997 177.584 -0.066 0.000 1.176 77 A CA 1.347 53.379 52.037 -0.008 0.000 0.632 77 A CB -0.176 18.841 19.000 0.029 0.000 0.819 77 A HN 0.414 nan 8.150 nan 0.000 0.445 78 S N -1.870 113.763 115.700 -0.111 0.000 2.535 78 S HA 0.219 4.689 4.470 0.000 0.000 0.214 78 S C 0.416 174.847 174.600 -0.281 0.000 0.980 78 S CA 0.513 58.645 58.200 -0.113 0.000 0.907 78 S CB -0.084 63.115 63.200 -0.002 0.000 0.790 78 S HN 0.347 nan 8.310 nan 0.000 0.510 79 K N 0.972 121.035 120.400 -0.562 0.000 3.244 79 K HA -0.154 4.166 4.320 0.000 0.000 0.270 79 K C -0.582 175.438 176.600 -0.966 0.000 1.016 79 K CA 0.762 56.294 56.287 -1.258 0.000 0.754 79 K CB -2.159 29.839 32.500 -0.837 0.000 1.326 79 K HN 0.711 nan 8.250 nan 0.000 0.465 80 Q N -0.358 119.031 119.800 -0.685 0.000 2.451 80 Q HA 0.675 5.015 4.340 0.000 0.000 0.281 80 Q C -0.434 175.354 176.000 -0.353 0.000 1.099 80 Q CA -1.126 54.468 55.803 -0.349 0.000 0.806 80 Q CB 2.228 30.788 28.738 -0.296 0.000 1.419 80 Q HN 0.223 nan 8.270 nan 0.000 0.427 81 I N 1.654 122.104 120.570 -0.200 0.000 2.404 81 I HA 0.341 4.511 4.170 0.000 0.000 0.293 81 I C -1.296 174.728 176.117 -0.155 0.000 0.992 81 I CA -0.776 60.393 61.300 -0.219 0.000 1.149 81 I CB 0.794 38.770 38.000 -0.039 0.000 1.315 81 I HN 0.447 nan 8.210 nan 0.000 0.446 82 Y N 6.132 126.403 120.300 -0.048 0.000 2.341 82 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 82 Y C -0.388 175.437 175.900 -0.125 0.000 1.014 82 Y CA -1.197 56.863 58.100 -0.066 0.000 1.111 82 Y CB 1.573 39.977 38.460 -0.094 0.000 1.194 82 Y HN 0.316 nan 8.280 nan 0.000 0.462 83 L N 4.319 125.547 121.223 0.007 0.000 2.325 83 L HA 0.809 5.149 4.340 0.000 0.000 0.281 83 L C -1.391 175.339 176.870 -0.233 0.000 1.004 83 L CA -0.694 54.057 54.840 -0.148 0.000 0.823 83 L CB 1.314 43.237 42.059 -0.227 0.000 1.236 83 L HN 0.392 nan 8.230 nan 0.000 0.415 84 V N 6.466 126.115 119.914 -0.441 0.000 2.604 84 V HA 0.597 4.717 4.120 0.000 0.000 0.305 84 V C -0.132 175.758 176.094 -0.340 0.000 1.043 84 V CA -0.425 61.577 62.300 -0.497 0.000 0.888 84 V CB 1.848 33.079 31.823 -0.987 0.000 0.995 84 V HN 0.674 nan 8.190 nan 0.000 0.429 85 I N 4.851 125.307 120.570 -0.190 0.000 2.730 85 I HA 0.822 4.992 4.170 0.000 0.000 0.298 85 I C -0.491 175.543 176.117 -0.138 0.000 1.089 85 I CA -0.860 60.386 61.300 -0.089 0.000 1.041 85 I CB 2.518 40.544 38.000 0.044 0.000 1.235 85 I HN 0.762 nan 8.210 nan 0.000 0.423 86 R N 2.608 123.015 120.500 -0.154 0.000 2.781 86 R HA 0.764 5.104 4.340 0.000 0.000 0.269 86 R C -0.580 175.695 176.300 -0.042 0.000 1.025 86 R CA -0.905 55.093 56.100 -0.170 0.000 0.914 86 R CB 0.220 30.184 30.300 -0.561 0.000 1.236 86 R HN 0.627 nan 8.270 nan 0.000 0.465 87 G N -0.272 108.553 108.800 0.041 0.000 2.432 87 G HA2 0.307 4.267 3.960 0.000 0.000 0.257 87 G HA3 0.307 4.267 3.960 0.000 0.000 0.257 87 G C -0.074 174.869 174.900 0.072 0.000 1.238 87 G CA -0.351 44.814 45.100 0.108 0.000 0.838 87 G HN 0.575 nan 8.290 nan 0.000 0.547 88 T N 1.309 115.893 114.554 0.050 0.000 2.770 88 T HA -0.037 4.313 4.350 0.000 0.000 0.263 88 T C 1.086 175.726 174.700 -0.099 0.000 1.039 88 T CA 0.801 62.870 62.100 -0.053 0.000 1.142 88 T CB -0.228 68.517 68.868 -0.205 0.000 0.868 88 T HN 0.530 nan 8.240 nan 0.000 0.435 89 H N 1.919 121.023 119.070 0.055 0.000 2.671 89 H HA 0.251 4.807 4.556 0.000 0.000 0.372 89 H C 0.894 176.271 175.328 0.081 0.000 1.227 89 H CA -0.044 56.036 56.048 0.053 0.000 1.426 89 H CB 0.383 30.148 29.762 0.005 0.000 1.480 89 H HN 0.328 nan 8.280 nan 0.000 0.611 90 S N 1.531 117.339 115.700 0.180 0.000 2.573 90 S HA -0.067 4.403 4.470 0.000 0.000 0.297 90 S C 1.681 176.367 174.600 0.144 0.000 1.280 90 S CA -0.513 57.772 58.200 0.142 0.000 1.061 90 S CB 0.193 63.458 63.200 0.108 0.000 0.812 90 S HN 0.541 nan 8.310 nan 0.000 0.500 91 L N 2.458 123.773 121.223 0.153 0.000 2.043 91 L HA -0.209 4.131 4.340 0.000 0.000 0.212 91 L C 2.920 179.857 176.870 0.112 0.000 1.075 91 L CA 2.206 57.145 54.840 0.166 0.000 0.752 91 L CB -0.820 41.364 42.059 0.209 0.000 0.891 91 L HN 0.930 nan 8.230 nan 0.000 0.432 92 E N -0.226 120.027 120.200 0.088 0.000 2.077 92 E HA -0.252 4.099 4.350 0.000 0.000 0.193 92 E C 1.424 178.047 176.600 0.038 0.000 0.989 92 E CA 1.579 58.013 56.400 0.057 0.000 0.800 92 E CB -0.427 29.302 29.700 0.048 0.000 0.746 92 E HN 0.474 nan 8.360 nan 0.000 0.452 93 D N 1.133 121.558 120.400 0.042 0.000 2.117 93 D HA -0.102 4.538 4.640 0.000 0.000 0.197 93 D C 2.243 178.527 176.300 -0.027 0.000 0.987 93 D CA 1.031 55.036 54.000 0.009 0.000 0.829 93 D CB -0.191 40.619 40.800 0.017 0.000 0.961 93 D HN 0.108 nan 8.370 nan 0.000 0.460 94 V N 0.860 120.773 119.914 -0.001 0.000 2.379 94 V HA -0.154 3.967 4.120 0.000 0.000 0.245 94 V C 2.444 178.533 176.094 -0.008 0.000 1.044 94 V CA 0.951 63.222 62.300 -0.049 0.000 1.036 94 V CB -0.290 31.553 31.823 0.033 0.000 0.664 94 V HN 0.142 nan 8.190 nan 0.000 0.453 95 I N -0.056 120.526 120.570 0.021 0.000 2.315 95 I HA -0.210 3.960 4.170 0.000 0.000 0.248 95 I C 2.521 178.644 176.117 0.009 0.000 1.117 95 I CA 1.587 62.889 61.300 0.005 0.000 1.404 95 I CB -0.607 37.364 38.000 -0.049 0.000 1.071 95 I HN 0.284 nan 8.210 nan 0.000 0.419 96 T N -0.161 114.397 114.554 0.006 0.000 2.684 96 T HA -0.248 4.102 4.350 0.000 0.000 0.267 96 T C 1.769 176.486 174.700 0.028 0.000 1.036 96 T CA 1.725 63.833 62.100 0.014 0.000 1.148 96 T CB -0.334 68.538 68.868 0.007 0.000 0.863 96 T HN 0.411 nan 8.240 nan 0.000 0.436 97 D N 0.730 121.133 120.400 0.004 0.000 2.116 97 D HA -0.097 4.543 4.640 0.000 0.000 0.193 97 D C 2.111 178.495 176.300 0.140 0.000 0.998 97 D CA 1.048 55.060 54.000 0.022 0.000 0.836 97 D CB -0.160 40.566 40.800 -0.123 0.000 0.951 97 D HN 0.359 nan 8.370 nan 0.000 0.449 98 I N 0.403 121.068 120.570 0.158 0.000 2.286 98 I HA -0.227 3.943 4.170 0.000 0.000 0.248 98 I C 2.661 178.837 176.117 0.099 0.000 1.115 98 I CA 0.922 62.343 61.300 0.202 0.000 1.392 98 I CB -0.074 38.035 38.000 0.182 0.000 1.065 98 I HN -0.065 nan 8.210 nan 0.000 0.418 99 R N 0.515 121.056 120.500 0.068 0.000 2.119 99 R HA 0.028 4.368 4.340 0.000 0.000 0.222 99 R C 2.127 178.522 176.300 0.158 0.000 1.088 99 R CA 1.315 57.448 56.100 0.054 0.000 0.984 99 R CB -0.058 30.260 30.300 0.030 0.000 0.884 99 R HN 0.486 nan 8.270 nan 0.000 0.447 100 I N -2.882 117.779 120.570 0.153 0.000 4.181 100 I HA 0.239 4.409 4.170 0.000 0.000 0.331 100 I C -0.129 176.082 176.117 0.156 0.000 1.312 100 I CA -0.214 61.175 61.300 0.148 0.000 1.146 100 I CB 0.463 38.511 38.000 0.080 0.000 1.074 100 I HN -0.132 nan 8.210 nan 0.000 0.402 101 M N 2.001 121.718 119.600 0.196 0.000 2.277 101 M HA 0.383 4.863 4.480 0.000 0.000 0.350 101 M C -0.188 176.284 176.300 0.286 0.000 1.180 101 M CA 0.124 55.528 55.300 0.173 0.000 1.103 101 M CB 0.918 33.617 32.600 0.164 0.000 1.577 101 M HN 0.139 nan 8.290 nan 0.000 0.459 102 Q N 1.833 121.667 119.800 0.057 0.000 2.368 102 Q HA 0.609 4.949 4.340 0.000 0.000 0.256 102 Q C -1.175 174.815 176.000 -0.018 0.000 0.980 102 Q CA -0.281 55.416 55.803 -0.176 0.000 0.887 102 Q CB 1.389 29.796 28.738 -0.552 0.000 1.221 102 Q HN 0.811 nan 8.270 nan 0.000 0.458 103 A N 6.220 129.133 122.820 0.154 0.000 2.301 103 A HA 0.653 4.973 4.320 0.000 0.000 0.312 103 A C -2.223 175.333 177.584 -0.047 0.000 1.182 103 A CA -1.321 50.616 52.037 -0.166 0.000 0.826 103 A CB 0.408 18.873 19.000 -0.892 0.000 1.134 103 A HN 0.478 nan 8.150 nan 0.000 0.501 104 P HA 0.196 nan 4.420 nan 0.000 0.275 104 P C -0.705 176.546 177.300 -0.083 0.000 1.228 104 P CA -0.191 62.868 63.100 -0.068 0.000 0.786 104 P CB 0.725 32.377 31.700 -0.080 0.000 0.927 105 L N 3.176 124.355 121.223 -0.074 0.000 2.331 105 L HA 0.288 4.628 4.340 0.000 0.000 0.278 105 L C 1.307 178.129 176.870 -0.080 0.000 1.106 105 L CA 0.494 55.269 54.840 -0.108 0.000 0.824 105 L CB 0.367 42.323 42.059 -0.171 0.000 1.142 105 L HN 0.573 nan 8.230 nan 0.000 0.443 106 T N -0.418 114.097 114.554 -0.063 0.000 2.930 106 T HA 0.336 4.686 4.350 0.000 0.000 0.290 106 T C 0.036 174.723 174.700 -0.020 0.000 1.052 106 T CA -0.922 61.154 62.100 -0.040 0.000 1.017 106 T CB 2.190 71.040 68.868 -0.029 0.000 1.137 106 T HN 0.439 nan 8.240 nan 0.000 0.511 107 N N 0.644 119.333 118.700 -0.019 0.000 2.497 107 N HA 0.064 4.804 4.740 0.000 0.000 0.268 107 N C 0.311 175.846 175.510 0.042 0.000 1.171 107 N CA -0.295 52.750 53.050 -0.009 0.000 0.948 107 N CB 0.513 38.974 38.487 -0.044 0.000 1.069 107 N HN 0.659 nan 8.380 nan 0.000 0.460 108 F N 3.393 123.284 119.950 -0.100 0.000 2.333 108 F HA -0.170 4.358 4.527 0.000 0.000 0.300 108 F C 1.837 177.586 175.800 -0.085 0.000 1.083 108 F CA 1.219 59.170 58.000 -0.081 0.000 1.395 108 F CB -0.153 38.828 39.000 -0.032 0.000 1.056 108 F HN 0.621 nan 8.300 nan 0.000 0.529 109 D N -0.407 119.894 120.400 -0.165 0.000 2.384 109 D HA -0.168 4.472 4.640 0.000 0.000 0.222 109 D C 1.573 177.749 176.300 -0.207 0.000 0.976 109 D CA 0.748 54.608 54.000 -0.232 0.000 0.915 109 D CB -0.645 40.060 40.800 -0.159 0.000 0.896 109 D HN 0.239 nan 8.370 nan 0.000 0.523 110 L N 0.146 121.272 121.223 -0.161 0.000 2.599 110 L HA 0.367 4.708 4.340 0.000 0.000 0.230 110 L C 1.197 177.987 176.870 -0.132 0.000 1.141 110 L CA -0.297 54.474 54.840 -0.116 0.000 0.877 110 L CB -1.104 40.920 42.059 -0.059 0.000 1.009 110 L HN 0.124 nan 8.230 nan 0.000 0.447 111 A N -0.330 122.336 122.820 -0.256 0.000 2.304 111 A HA 0.692 5.012 4.320 0.000 0.000 0.271 111 A C 0.590 178.059 177.584 -0.192 0.000 1.091 111 A CA -0.089 51.833 52.037 -0.191 0.000 0.812 111 A CB 0.215 18.916 19.000 -0.497 0.000 1.056 111 A HN 0.243 nan 8.150 nan 0.000 0.489 112 A N 1.003 123.773 122.820 -0.083 0.000 2.565 112 A HA 0.331 4.651 4.320 0.000 0.000 0.237 112 A C 1.012 178.321 177.584 -0.458 0.000 1.053 112 A CA 0.965 52.810 52.037 -0.321 0.000 0.755 112 A CB -0.672 18.006 19.000 -0.536 0.000 0.980 112 A HN 1.699 nan 8.150 nan 0.000 0.506 113 N N -1.180 117.240 118.700 -0.467 0.000 2.900 113 N HA -0.142 4.598 4.740 0.000 0.000 0.240 113 N C -0.430 174.940 175.510 -0.234 0.000 0.953 113 N CA 1.484 54.321 53.050 -0.355 0.000 0.950 113 N CB -1.031 37.187 38.487 -0.449 0.000 1.102 113 N HN 0.556 nan 8.380 nan 0.000 0.593 114 I N 1.408 121.810 120.570 -0.279 0.000 2.307 114 I HA 0.222 4.392 4.170 0.000 0.000 0.289 114 I C 0.930 176.937 176.117 -0.184 0.000 1.021 114 I CA -0.472 60.663 61.300 -0.274 0.000 1.224 114 I CB 0.699 38.389 38.000 -0.516 0.000 1.376 114 I HN 0.229 nan 8.210 nan 0.000 0.470 115 S N 3.893 119.525 115.700 -0.113 0.000 2.617 115 S HA 0.157 4.627 4.470 0.000 0.000 0.269 115 S C 1.382 175.932 174.600 -0.083 0.000 1.292 115 S CA -0.086 58.064 58.200 -0.084 0.000 1.010 115 S CB 1.271 64.441 63.200 -0.051 0.000 0.944 115 S HN 0.682 nan 8.310 nan 0.000 0.536 116 S N 0.780 116.436 115.700 -0.073 0.000 2.423 116 S HA -0.183 4.288 4.470 0.000 0.000 0.238 116 S C 1.564 176.125 174.600 -0.065 0.000 1.028 116 S CA 1.572 59.730 58.200 -0.071 0.000 1.000 116 S CB -1.565 61.602 63.200 -0.055 0.000 0.797 116 S HN 1.153 nan 8.310 nan 0.000 0.487 117 T N -2.435 112.091 114.554 -0.046 0.000 3.105 117 T HA 0.670 5.020 4.350 0.000 0.000 0.253 117 T C 1.454 176.148 174.700 -0.011 0.000 1.047 117 T CA 0.183 62.264 62.100 -0.032 0.000 0.944 117 T CB 0.267 69.125 68.868 -0.017 0.000 1.016 117 T HN 0.447 nan 8.240 nan 0.000 0.544 118 A N 1.994 124.807 122.820 -0.011 0.000 1.970 118 A HA 0.283 4.603 4.320 0.000 0.000 0.216 118 A C 1.663 179.309 177.584 0.103 0.000 1.170 118 A CA 0.982 53.060 52.037 0.070 0.000 0.645 118 A CB -0.603 18.438 19.000 0.068 0.000 0.816 118 A HN 0.696 nan 8.150 nan 0.000 0.447 119 T N -2.900 111.571 114.554 -0.138 0.000 2.948 119 T HA 0.474 4.824 4.350 0.000 0.000 0.285 119 T C 0.331 174.730 174.700 -0.501 0.000 1.019 119 T CA -0.383 61.370 62.100 -0.578 0.000 1.013 119 T CB 0.779 69.295 68.868 -0.586 0.000 1.117 119 T HN 0.772 nan 8.240 nan 0.000 0.533 120 C N 1.058 119.890 119.300 -0.780 0.000 2.580 120 C HA 0.459 4.919 4.460 0.000 0.000 0.371 120 C C 1.505 176.347 174.990 -0.248 0.000 1.308 120 C CA -0.436 58.355 59.018 -0.378 0.000 2.428 120 C CB -0.373 27.179 27.740 -0.313 0.000 2.529 120 C HN 0.864 nan 8.230 nan 0.000 0.657 121 D N 0.226 120.546 120.400 -0.135 0.000 2.149 121 D HA -0.080 4.560 4.640 0.000 0.000 0.198 121 D C 0.956 177.206 176.300 -0.083 0.000 0.990 121 D CA 1.983 55.927 54.000 -0.093 0.000 0.839 121 D CB -0.363 40.403 40.800 -0.057 0.000 0.948 121 D HN 0.859 nan 8.370 nan 0.000 0.460 122 D N -0.503 119.853 120.400 -0.073 0.000 2.587 122 D HA 0.039 4.679 4.640 0.000 0.000 0.233 122 D C -0.749 175.533 176.300 -0.030 0.000 1.213 122 D CA -0.340 53.634 54.000 -0.043 0.000 0.827 122 D CB -0.415 40.375 40.800 -0.016 0.000 1.006 122 D HN -0.050 nan 8.370 nan 0.000 0.490 123 C N 1.944 121.197 119.300 -0.078 0.000 2.183 123 C HA 0.364 4.824 4.460 0.000 0.000 0.409 123 C C 0.155 175.168 174.990 0.038 0.000 1.022 123 C CA -0.783 58.221 59.018 -0.023 0.000 1.367 123 C CB -1.706 25.860 27.740 -0.291 0.000 1.650 123 C HN 0.320 nan 8.230 nan 0.000 0.499 124 L N 3.269 124.510 121.223 0.030 0.000 2.322 124 L HA 0.801 5.141 4.340 0.000 0.000 0.279 124 L C -0.251 176.510 176.870 -0.181 0.000 1.036 124 L CA -0.396 54.410 54.840 -0.057 0.000 0.807 124 L CB 1.444 43.454 42.059 -0.081 0.000 1.226 124 L HN 0.145 nan 8.230 nan 0.000 0.433 125 V N 0.349 120.155 119.914 -0.180 0.000 2.925 125 V HA 0.205 4.325 4.120 0.000 0.000 0.311 125 V C -0.461 175.608 176.094 -0.042 0.000 1.104 125 V CA -0.865 61.289 62.300 -0.243 0.000 0.954 125 V CB 2.024 33.647 31.823 -0.335 0.000 1.022 125 V HN 0.741 nan 8.190 nan 0.000 0.427 126 H N 2.399 121.443 119.070 -0.042 0.000 3.125 126 H HA -0.049 4.507 4.556 0.000 0.000 0.310 126 H C 1.224 176.431 175.328 -0.202 0.000 0.980 126 H CA 1.245 57.237 56.048 -0.093 0.000 1.422 126 H CB 0.505 30.041 29.762 -0.378 0.000 1.432 126 H HN 0.702 nan 8.280 nan 0.000 0.577 127 N N 3.028 121.591 118.700 -0.228 0.000 2.223 127 N HA -0.104 4.637 4.740 0.000 0.000 0.185 127 N C 2.184 177.600 175.510 -0.156 0.000 1.016 127 N CA 1.422 54.388 53.050 -0.140 0.000 0.863 127 N CB -0.254 38.145 38.487 -0.147 0.000 0.983 127 N HN 0.787 nan 8.380 nan 0.000 0.429 128 G N -0.562 108.022 108.800 -0.360 0.000 2.446 128 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 128 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 128 G C 0.995 175.622 174.900 -0.456 0.000 1.168 128 G CA 0.752 45.374 45.100 -0.797 0.000 0.771 128 G HN 0.280 nan 8.290 nan 0.000 0.551 129 F N 0.825 120.677 119.950 -0.164 0.000 2.234 129 F HA 0.191 4.718 4.527 0.000 0.000 0.299 129 F C 2.600 178.449 175.800 0.081 0.000 1.087 129 F CA -0.433 57.512 58.000 -0.092 0.000 1.340 129 F CB -0.629 38.289 39.000 -0.136 0.000 1.031 129 F HN 0.089 nan 8.300 nan 0.000 0.500 130 I N 0.233 120.956 120.570 0.257 0.000 2.226 130 I HA -0.355 3.815 4.170 0.000 0.000 0.245 130 I C 2.874 179.173 176.117 0.303 0.000 1.100 130 I CA 1.649 63.140 61.300 0.317 0.000 1.374 130 I CB -1.158 36.978 38.000 0.228 0.000 1.057 130 I HN 0.304 nan 8.210 nan 0.000 0.413 131 Q N 0.929 120.844 119.800 0.192 0.000 2.061 131 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 131 Q C 2.378 178.518 176.000 0.234 0.000 0.984 131 Q CA 2.607 58.521 55.803 0.184 0.000 0.846 131 Q CB -1.433 27.403 28.738 0.163 0.000 0.902 131 Q HN 0.730 nan 8.270 nan 0.000 0.421 132 S N -1.080 114.797 115.700 0.295 0.000 2.370 132 S HA -0.216 4.254 4.470 0.000 0.000 0.226 132 S C 1.989 176.765 174.600 0.292 0.000 1.033 132 S CA 1.646 60.034 58.200 0.314 0.000 1.011 132 S CB -0.857 62.565 63.200 0.371 0.000 0.852 132 S HN 0.821 nan 8.310 nan 0.000 0.457 133 Y N 2.969 123.429 120.300 0.267 0.000 2.145 133 Y HA -0.091 4.459 4.550 0.000 0.000 0.286 133 Y C 2.144 178.219 175.900 0.291 0.000 1.145 133 Y CA 1.902 60.190 58.100 0.313 0.000 1.148 133 Y CB -0.991 37.679 38.460 0.350 0.000 0.981 133 Y HN 0.249 nan 8.280 nan 0.000 0.507 134 N N 0.582 119.268 118.700 -0.024 0.000 2.166 134 N HA -0.209 4.531 4.740 0.000 0.000 0.186 134 N C 1.567 177.047 175.510 -0.049 0.000 1.019 134 N CA 1.497 54.473 53.050 -0.122 0.000 0.856 134 N CB -0.517 38.006 38.487 0.061 0.000 0.993 134 N HN 0.451 nan 8.380 nan 0.000 0.426 135 N N -0.829 117.890 118.700 0.032 0.000 2.309 135 N HA -0.035 4.705 4.740 0.000 0.000 0.182 135 N C 1.206 176.703 175.510 -0.022 0.000 1.018 135 N CA 1.158 54.234 53.050 0.044 0.000 0.876 135 N CB -0.151 38.402 38.487 0.109 0.000 0.972 135 N HN 0.152 nan 8.380 nan 0.000 0.434 136 T N -0.893 113.648 114.554 -0.021 0.000 2.701 136 T HA -0.144 4.206 4.350 0.000 0.000 0.263 136 T C 1.517 176.125 174.700 -0.154 0.000 1.040 136 T CA 1.275 63.301 62.100 -0.123 0.000 1.147 136 T CB -0.677 68.239 68.868 0.080 0.000 0.865 136 T HN 0.339 nan 8.240 nan 0.000 0.426 137 Y N 2.670 122.878 120.300 -0.154 0.000 2.181 137 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 137 Y C 2.196 178.025 175.900 -0.118 0.000 1.146 137 Y CA 1.298 59.350 58.100 -0.079 0.000 1.164 137 Y CB -0.408 37.813 38.460 -0.399 0.000 0.982 137 Y HN 0.101 nan 8.280 nan 0.000 0.515 138 N N 0.161 118.837 118.700 -0.041 0.000 2.309 138 N HA -0.147 4.593 4.740 0.000 0.000 0.182 138 N C 1.523 176.929 175.510 -0.173 0.000 1.018 138 N CA 1.468 54.475 53.050 -0.071 0.000 0.876 138 N CB -0.246 38.258 38.487 0.029 0.000 0.972 138 N HN 0.614 nan 8.380 nan 0.000 0.434 139 Q N -0.928 118.723 119.800 -0.248 0.000 2.354 139 Q HA 0.141 4.481 4.340 0.000 0.000 0.203 139 Q C 0.771 176.527 176.000 -0.407 0.000 0.933 139 Q CA 0.524 56.156 55.803 -0.285 0.000 0.901 139 Q CB 0.608 29.145 28.738 -0.335 0.000 1.007 139 Q HN 0.178 nan 8.270 nan 0.000 0.495 140 I N -1.837 118.418 120.570 -0.526 0.000 4.670 140 I HA 0.172 4.342 4.170 0.000 0.000 0.339 140 I C 1.436 177.357 176.117 -0.326 0.000 1.310 140 I CA 0.245 61.272 61.300 -0.455 0.000 1.288 140 I CB 0.668 38.222 38.000 -0.743 0.000 1.427 140 I HN 0.028 nan 8.210 nan 0.000 0.494 141 G N 1.887 110.426 108.800 -0.435 0.000 2.418 141 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 141 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 141 G C -0.613 174.120 174.900 -0.277 0.000 1.158 141 G CA 0.985 45.831 45.100 -0.423 0.000 0.771 141 G HN 0.257 nan 8.290 nan 0.000 0.545 142 P HA -0.046 nan 4.420 nan 0.000 0.216 142 P C 1.754 179.009 177.300 -0.076 0.000 1.153 142 P CA 1.518 64.537 63.100 -0.134 0.000 0.848 142 P CB 0.057 31.688 31.700 -0.116 0.000 0.787 143 K N -0.323 120.027 120.400 -0.084 0.000 2.057 143 K HA -0.130 4.190 4.320 0.000 0.000 0.207 143 K C 1.870 178.457 176.600 -0.022 0.000 1.049 143 K CA 1.000 57.264 56.287 -0.038 0.000 0.931 143 K CB -1.255 31.230 32.500 -0.026 0.000 0.714 143 K HN -0.082 nan 8.250 nan 0.000 0.440 144 L N 1.129 122.328 121.223 -0.039 0.000 2.042 144 L HA -0.181 4.159 4.340 0.000 0.000 0.210 144 L C 1.399 178.273 176.870 0.007 0.000 1.076 144 L CA 2.046 56.880 54.840 -0.010 0.000 0.749 144 L CB -0.674 41.387 42.059 0.003 0.000 0.893 144 L HN 0.236 nan 8.230 nan 0.000 0.432 145 D N -0.917 119.490 120.400 0.011 0.000 2.178 145 D HA -0.148 4.492 4.640 0.000 0.000 0.201 145 D C 2.395 178.710 176.300 0.025 0.000 0.980 145 D CA 1.420 55.439 54.000 0.032 0.000 0.842 145 D CB -0.001 40.830 40.800 0.052 0.000 0.948 145 D HN 0.613 nan 8.370 nan 0.000 0.472 146 S N -0.215 115.491 115.700 0.010 0.000 2.383 146 S HA -0.091 4.379 4.470 0.000 0.000 0.227 146 S C 2.213 176.814 174.600 0.001 0.000 1.026 146 S CA 0.711 58.911 58.200 0.001 0.000 0.981 146 S CB -0.519 62.679 63.200 -0.003 0.000 0.818 146 S HN 0.067 nan 8.310 nan 0.000 0.472 147 V N 2.141 122.069 119.914 0.025 0.000 2.358 147 V HA -0.072 4.048 4.120 0.000 0.000 0.246 147 V C 2.458 178.598 176.094 0.077 0.000 1.047 147 V CA 1.653 63.995 62.300 0.070 0.000 1.035 147 V CB -0.753 31.121 31.823 0.085 0.000 0.658 147 V HN 0.489 nan 8.190 nan 0.000 0.452 148 I N 0.014 120.613 120.570 0.048 0.000 2.208 148 I HA -0.231 3.939 4.170 0.000 0.000 0.245 148 I C 2.715 178.854 176.117 0.037 0.000 1.097 148 I CA 1.735 63.068 61.300 0.055 0.000 1.363 148 I CB -0.419 37.602 38.000 0.036 0.000 1.051 148 I HN 0.359 nan 8.210 nan 0.000 0.413 149 E N 0.812 121.019 120.200 0.011 0.000 2.153 149 E HA -0.232 4.118 4.350 0.000 0.000 0.194 149 E C 2.035 178.572 176.600 -0.106 0.000 0.988 149 E CA 1.260 57.648 56.400 -0.020 0.000 0.811 149 E CB 0.037 29.728 29.700 -0.015 0.000 0.746 149 E HN 0.507 nan 8.360 nan 0.000 0.466 150 Q N -0.815 118.871 119.800 -0.190 0.000 2.172 150 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 150 Q C 0.221 175.778 176.000 -0.739 0.000 0.964 150 Q CA 0.883 56.403 55.803 -0.472 0.000 0.855 150 Q CB 0.113 28.481 28.738 -0.617 0.000 0.918 150 Q HN 0.350 nan 8.270 nan 0.000 0.444 151 Y N 0.069 120.252 120.300 -0.196 0.000 2.584 151 Y HA 0.231 4.781 4.550 0.000 0.000 0.358 151 Y C -1.700 174.106 175.900 -0.157 0.000 1.028 151 Y CA -1.992 55.893 58.100 -0.358 0.000 1.148 151 Y CB 1.191 39.168 38.460 -0.805 0.000 1.126 151 Y HN 0.026 nan 8.280 nan 0.000 0.658 152 P HA -0.043 nan 4.420 nan 0.000 0.229 152 P C 0.244 177.628 177.300 0.140 0.000 1.160 152 P CA 1.202 64.353 63.100 0.087 0.000 0.777 152 P CB 0.660 32.389 31.700 0.049 0.000 0.814 153 D N -1.828 118.683 120.400 0.185 0.000 2.369 153 D HA 0.051 4.691 4.640 0.000 0.000 0.211 153 D C 0.266 176.773 176.300 0.345 0.000 1.077 153 D CA 0.025 54.162 54.000 0.230 0.000 0.842 153 D CB -0.133 40.786 40.800 0.198 0.000 0.947 153 D HN 0.121 nan 8.370 nan 0.000 0.509 154 Y N 1.780 122.134 120.300 0.090 0.000 2.336 154 Y HA 0.163 4.713 4.550 0.000 0.000 0.331 154 Y C 1.089 177.010 175.900 0.035 0.000 1.211 154 Y CA -1.067 57.051 58.100 0.030 0.000 1.346 154 Y CB 0.392 38.828 38.460 -0.039 0.000 1.271 154 Y HN -0.149 nan 8.280 nan 0.000 0.538 155 Q N 3.159 123.043 119.800 0.140 0.000 2.296 155 Q HA 0.335 4.675 4.340 0.000 0.000 0.262 155 Q C -0.957 175.112 176.000 0.116 0.000 0.981 155 Q CA -0.361 55.515 55.803 0.120 0.000 0.905 155 Q CB 0.399 29.197 28.738 0.099 0.000 1.186 155 Q HN 0.636 nan 8.270 nan 0.000 0.399 156 I N 3.354 123.999 120.570 0.125 0.000 2.471 156 I HA 0.288 4.458 4.170 0.000 0.000 0.286 156 I C -0.078 176.122 176.117 0.139 0.000 1.079 156 I CA -0.184 61.183 61.300 0.112 0.000 1.398 156 I CB 1.077 39.137 38.000 0.100 0.000 1.403 156 I HN 0.620 nan 8.210 nan 0.000 0.530 157 A N 6.630 129.550 122.820 0.167 0.000 2.355 157 A HA 0.803 5.123 4.320 0.000 0.000 0.317 157 A C -0.827 176.833 177.584 0.127 0.000 1.094 157 A CA -0.508 51.628 52.037 0.166 0.000 0.764 157 A CB 1.467 20.643 19.000 0.294 0.000 1.230 157 A HN 0.433 nan 8.150 nan 0.000 0.448 158 V N 1.368 121.315 119.914 0.055 0.000 2.540 158 V HA 0.814 4.934 4.120 0.000 0.000 0.302 158 V C 0.222 176.301 176.094 -0.027 0.000 1.035 158 V CA -0.296 62.017 62.300 0.022 0.000 0.873 158 V CB 1.658 33.530 31.823 0.083 0.000 0.992 158 V HN 1.036 nan 8.190 nan 0.000 0.428 159 T N 2.298 116.824 114.554 -0.046 0.000 2.864 159 T HA 0.895 5.245 4.350 0.000 0.000 0.299 159 T C -0.479 174.188 174.700 -0.055 0.000 1.166 159 T CA 0.150 62.222 62.100 -0.047 0.000 1.007 159 T CB 1.992 70.865 68.868 0.008 0.000 1.219 159 T HN 1.327 nan 8.240 nan 0.000 0.506 160 G N 1.061 109.839 108.800 -0.036 0.000 2.519 160 G HA2 0.477 4.437 3.960 0.000 0.000 0.292 160 G HA3 0.477 4.437 3.960 0.000 0.000 0.292 160 G C -2.113 172.792 174.900 0.008 0.000 1.507 160 G CA -0.753 44.330 45.100 -0.029 0.000 0.806 160 G HN 1.015 nan 8.290 nan 0.000 0.523 161 H N 0.406 119.433 119.070 -0.071 0.000 2.472 161 H HA 0.761 5.317 4.556 0.000 0.000 0.338 161 H C 0.924 176.240 175.328 -0.020 0.000 1.133 161 H CA 1.231 57.222 56.048 -0.095 0.000 1.216 161 H CB 1.718 31.458 29.762 -0.037 0.000 1.497 161 H HN 1.291 nan 8.280 nan 0.000 0.500 162 S N 2.218 117.592 115.700 -0.544 0.000 3.973 162 S HA -0.313 4.157 4.470 0.000 0.000 0.627 162 S C 1.258 175.795 174.600 -0.104 0.000 2.126 162 S CA 1.071 59.109 58.200 -0.271 0.000 4.069 162 S CB -1.441 61.640 63.200 -0.198 0.000 0.220 162 S HN 0.821 nan 8.310 nan 0.000 0.739 163 L N 2.770 123.995 121.223 0.003 0.000 2.129 163 L HA 0.120 4.460 4.340 0.000 0.000 0.212 163 L C 2.441 179.310 176.870 -0.001 0.000 1.087 163 L CA 3.113 57.969 54.840 0.027 0.000 0.757 163 L CB -1.403 40.761 42.059 0.175 0.000 0.896 163 L HN 0.748 nan 8.230 nan 0.000 0.434 164 G N -1.358 107.446 108.800 0.007 0.000 2.432 164 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 164 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 164 G C 1.520 176.407 174.900 -0.020 0.000 1.135 164 G CA 0.552 45.653 45.100 0.002 0.000 0.767 164 G HN 0.590 nan 8.290 nan 0.000 0.550 165 G N 1.138 109.899 108.800 -0.065 0.000 2.418 165 G HA2 0.039 4.000 3.960 0.000 0.000 0.217 165 G HA3 0.039 4.000 3.960 0.000 0.000 0.217 165 G C 2.046 176.887 174.900 -0.098 0.000 1.158 165 G CA 1.512 46.564 45.100 -0.081 0.000 0.771 165 G HN 0.601 nan 8.290 nan 0.000 0.545 166 A N 1.295 123.994 122.820 -0.203 0.000 1.877 166 A HA 0.232 4.552 4.320 0.000 0.000 0.216 166 A C 2.851 180.387 177.584 -0.080 0.000 1.186 166 A CA 2.421 54.269 52.037 -0.314 0.000 0.620 166 A CB -0.943 17.529 19.000 -0.880 0.000 0.822 166 A HN 0.842 nan 8.150 nan 0.000 0.443 167 A N -0.175 122.662 122.820 0.028 0.000 1.908 167 A HA 0.106 4.426 4.320 0.000 0.000 0.218 167 A C 2.511 180.254 177.584 0.266 0.000 1.181 167 A CA 2.308 54.475 52.037 0.217 0.000 0.627 167 A CB -1.045 18.090 19.000 0.224 0.000 0.818 167 A HN 1.107 nan 8.150 nan 0.000 0.445 168 A N -0.598 122.308 122.820 0.144 0.000 1.902 168 A HA -0.015 4.305 4.320 0.000 0.000 0.217 168 A C 2.137 179.816 177.584 0.158 0.000 1.181 168 A CA 1.738 53.863 52.037 0.147 0.000 0.623 168 A CB -0.616 18.406 19.000 0.038 0.000 0.818 168 A HN 0.710 nan 8.150 nan 0.000 0.443 169 L N -0.108 121.160 121.223 0.074 0.000 2.017 169 L HA -0.110 4.230 4.340 0.000 0.000 0.208 169 L C 2.298 179.226 176.870 0.098 0.000 1.073 169 L CA 1.751 56.611 54.840 0.033 0.000 0.745 169 L CB -0.601 41.463 42.059 0.008 0.000 0.894 169 L HN 0.404 nan 8.230 nan 0.000 0.432 170 L N -1.731 119.555 121.223 0.106 0.000 2.042 170 L HA -0.252 4.088 4.340 0.000 0.000 0.210 170 L C 2.484 179.440 176.870 0.143 0.000 1.076 170 L CA 1.605 56.449 54.840 0.006 0.000 0.749 170 L CB -0.634 41.435 42.059 0.018 0.000 0.893 170 L HN 0.274 nan 8.230 nan 0.000 0.432 171 F N 0.541 120.674 119.950 0.305 0.000 2.186 171 F HA -0.116 4.411 4.527 0.000 0.000 0.299 171 F C 2.287 178.260 175.800 0.288 0.000 1.090 171 F CA 1.354 59.619 58.000 0.442 0.000 1.307 171 F CB -0.299 38.944 39.000 0.405 0.000 1.019 171 F HN -0.004 nan 8.300 nan 0.000 0.489 172 G N 0.441 109.499 108.800 0.429 0.000 2.418 172 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 172 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 172 G C 1.716 176.825 174.900 0.348 0.000 1.158 172 G CA 1.203 46.520 45.100 0.362 0.000 0.771 172 G HN 0.422 nan 8.290 nan 0.000 0.545 173 I N 1.282 122.028 120.570 0.293 0.000 2.226 173 I HA -0.207 3.963 4.170 0.000 0.000 0.245 173 I C 2.631 178.882 176.117 0.224 0.000 1.100 173 I CA 1.467 62.926 61.300 0.266 0.000 1.374 173 I CB -0.282 37.863 38.000 0.242 0.000 1.057 173 I HN 0.261 nan 8.210 nan 0.000 0.413 174 N N 1.534 120.339 118.700 0.175 0.000 2.069 174 N HA -0.208 4.532 4.740 0.000 0.000 0.191 174 N C 1.801 177.357 175.510 0.077 0.000 1.031 174 N CA 1.751 54.832 53.050 0.052 0.000 0.852 174 N CB -0.415 37.987 38.487 -0.142 0.000 1.018 174 N HN 0.292 nan 8.380 nan 0.000 0.423 175 L N -0.324 120.971 121.223 0.120 0.000 2.083 175 L HA -0.107 4.233 4.340 0.000 0.000 0.209 175 L C 2.633 179.627 176.870 0.208 0.000 1.083 175 L CA 1.281 56.257 54.840 0.226 0.000 0.752 175 L CB -0.420 41.794 42.059 0.259 0.000 0.899 175 L HN 0.297 nan 8.230 nan 0.000 0.433 176 K N 0.140 120.595 120.400 0.091 0.000 2.062 176 K HA -0.119 4.201 4.320 0.000 0.000 0.205 176 K C 1.977 178.540 176.600 -0.061 0.000 1.051 176 K CA 1.334 57.587 56.287 -0.057 0.000 0.941 176 K CB 0.087 32.394 32.500 -0.323 0.000 0.719 176 K HN 0.262 nan 8.250 nan 0.000 0.440 177 V N -1.246 118.668 119.914 -0.001 0.000 2.970 177 V HA -0.088 4.032 4.120 0.000 0.000 0.260 177 V C 0.485 176.591 176.094 0.020 0.000 1.100 177 V CA 1.624 63.941 62.300 0.029 0.000 1.122 177 V CB -0.697 31.214 31.823 0.147 0.000 0.721 177 V HN 0.246 nan 8.190 nan 0.000 0.483 178 N N 0.975 119.698 118.700 0.039 0.000 2.327 178 N HA 0.472 5.212 4.740 0.000 0.000 0.231 178 N C 1.135 176.591 175.510 -0.091 0.000 1.130 178 N CA 0.542 53.607 53.050 0.026 0.000 0.845 178 N CB 0.600 39.147 38.487 0.099 0.000 1.073 178 N HN 0.713 nan 8.380 nan 0.000 0.496 179 G N 0.329 109.051 108.800 -0.130 0.000 2.157 179 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 179 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 179 G C -0.148 174.530 174.900 -0.370 0.000 0.979 179 G CA -0.225 44.728 45.100 -0.244 0.000 0.650 179 G HN 0.442 nan 8.290 nan 0.000 0.529 180 H N -0.428 118.650 119.070 0.012 0.000 2.630 180 H HA 0.620 5.176 4.556 0.000 0.000 0.343 180 H C -0.792 174.537 175.328 0.001 0.000 1.232 180 H CA -0.239 55.827 56.048 0.031 0.000 1.294 180 H CB 1.845 31.652 29.762 0.075 0.000 1.746 180 H HN 0.127 nan 8.280 nan 0.000 0.593 181 D N 1.524 122.022 120.400 0.163 0.000 2.613 181 D HA 0.201 4.841 4.640 0.000 0.000 0.312 181 D C -2.470 173.898 176.300 0.113 0.000 1.202 181 D CA -1.712 52.328 54.000 0.067 0.000 0.825 181 D CB 0.370 41.197 40.800 0.045 0.000 1.113 181 D HN 0.241 nan 8.370 nan 0.000 0.502 182 P HA 0.202 nan 4.420 nan 0.000 0.274 182 P C -0.377 177.041 177.300 0.197 0.000 1.231 182 P CA -0.781 62.427 63.100 0.181 0.000 0.790 182 P CB 1.374 33.208 31.700 0.223 0.000 0.951 183 L N 3.049 124.370 121.223 0.163 0.000 2.312 183 L HA 0.383 4.723 4.340 0.000 0.000 0.281 183 L C -0.874 176.041 176.870 0.074 0.000 1.070 183 L CA -0.346 54.580 54.840 0.143 0.000 0.805 183 L CB 1.043 43.180 42.059 0.131 0.000 1.174 183 L HN 0.089 nan 8.230 nan 0.000 0.434 184 V N 5.710 125.646 119.914 0.036 0.000 2.487 184 V HA 0.572 4.692 4.120 0.000 0.000 0.298 184 V C -0.696 175.369 176.094 -0.048 0.000 1.028 184 V CA -0.628 61.644 62.300 -0.047 0.000 0.860 184 V CB 1.843 33.574 31.823 -0.153 0.000 0.991 184 V HN 0.546 nan 8.190 nan 0.000 0.427 185 V N 4.008 123.854 119.914 -0.113 0.000 2.447 185 V HA 0.552 4.672 4.120 0.000 0.000 0.292 185 V C 0.194 176.259 176.094 -0.048 0.000 1.021 185 V CA -0.398 61.861 62.300 -0.067 0.000 0.850 185 V CB 2.109 33.743 31.823 -0.316 0.000 1.005 185 V HN 1.015 nan 8.190 nan 0.000 0.426 186 T N 3.267 117.813 114.554 -0.014 0.000 2.945 186 T HA 0.889 5.239 4.350 0.000 0.000 0.286 186 T C -0.855 173.811 174.700 -0.056 0.000 1.025 186 T CA -0.713 61.363 62.100 -0.040 0.000 1.039 186 T CB 1.760 70.598 68.868 -0.051 0.000 1.068 186 T HN 0.253 nan 8.240 nan 0.000 0.497 187 L N 1.506 122.651 121.223 -0.130 0.000 2.409 187 L HA 0.673 5.013 4.340 0.000 0.000 0.272 187 L C 0.982 177.569 176.870 -0.472 0.000 0.980 187 L CA -0.286 54.357 54.840 -0.329 0.000 0.826 187 L CB 1.789 43.641 42.059 -0.347 0.000 1.268 187 L HN 1.146 nan 8.230 nan 0.000 0.407 188 G N 1.201 109.711 108.800 -0.484 0.000 2.273 188 G HA2 -0.283 3.677 3.960 0.000 0.000 0.280 188 G HA3 -0.283 3.677 3.960 0.000 0.000 0.280 188 G C 0.113 175.005 174.900 -0.013 0.000 1.047 188 G CA 0.262 45.289 45.100 -0.122 0.000 0.869 188 G HN 0.667 nan 8.290 nan 0.000 0.502 189 Q N 0.673 120.452 119.800 -0.036 0.000 2.288 189 Q HA 0.386 4.726 4.340 0.000 0.000 0.258 189 Q C -1.794 174.224 176.000 0.031 0.000 0.957 189 Q CA -1.817 53.958 55.803 -0.047 0.000 0.919 189 Q CB 1.573 30.282 28.738 -0.048 0.000 1.185 189 Q HN 0.336 nan 8.270 nan 0.000 0.408 190 P HA 0.035 nan 4.420 nan 0.000 0.273 190 P C -0.247 177.002 177.300 -0.085 0.000 1.250 190 P CA 0.027 63.078 63.100 -0.083 0.000 0.793 190 P CB 0.694 32.304 31.700 -0.150 0.000 1.011 191 I N 0.800 121.249 120.570 -0.202 0.000 2.598 191 I HA -0.044 4.127 4.170 0.000 0.000 0.284 191 I C 1.801 177.949 176.117 0.051 0.000 1.140 191 I CA -0.040 61.081 61.300 -0.299 0.000 1.420 191 I CB 0.442 38.187 38.000 -0.425 0.000 1.387 191 I HN 0.106 nan 8.210 nan 0.000 0.553 192 V N 5.585 125.568 119.914 0.114 0.000 2.795 192 V HA 0.227 4.348 4.120 0.000 0.000 0.243 192 V C 1.037 177.206 176.094 0.125 0.000 1.069 192 V CA 1.240 63.639 62.300 0.164 0.000 1.089 192 V CB 0.214 32.029 31.823 -0.014 0.000 0.756 192 V HN 0.961 nan 8.190 nan 0.000 0.471 193 G N -0.001 108.821 108.800 0.038 0.000 2.975 193 G HA2 0.409 4.369 3.960 0.000 0.000 0.291 193 G HA3 0.409 4.369 3.960 0.000 0.000 0.291 193 G C -0.959 173.922 174.900 -0.031 0.000 1.334 193 G CA -0.288 44.700 45.100 -0.187 0.000 0.843 193 G HN 0.293 nan 8.290 nan 0.000 0.548 194 N N -0.963 117.699 118.700 -0.063 0.000 2.431 194 N HA 0.478 5.218 4.740 0.000 0.000 0.289 194 N C 1.550 177.136 175.510 0.127 0.000 1.277 194 N CA 0.301 53.330 53.050 -0.034 0.000 0.972 194 N CB 0.543 38.967 38.487 -0.104 0.000 1.143 194 N HN 0.639 nan 8.380 nan 0.000 0.578 195 A N -0.656 122.212 122.820 0.080 0.000 1.902 195 A HA 0.020 4.340 4.320 0.000 0.000 0.217 195 A C 2.063 179.731 177.584 0.140 0.000 1.181 195 A CA 2.081 54.179 52.037 0.102 0.000 0.623 195 A CB -1.679 17.350 19.000 0.048 0.000 0.818 195 A HN 0.810 nan 8.150 nan 0.000 0.443 196 G N -1.055 107.820 108.800 0.125 0.000 2.446 196 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 196 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 196 G C 1.470 176.506 174.900 0.227 0.000 1.168 196 G CA 1.202 46.383 45.100 0.136 0.000 0.771 196 G HN 0.510 nan 8.290 nan 0.000 0.551 197 F N 2.511 122.520 119.950 0.097 0.000 2.069 197 F HA 0.001 4.528 4.527 0.000 0.000 0.298 197 F C 2.827 178.791 175.800 0.273 0.000 1.113 197 F CA 1.618 59.731 58.000 0.189 0.000 1.214 197 F CB -0.508 38.547 39.000 0.091 0.000 0.978 197 F HN 0.239 nan 8.300 nan 0.000 0.474 198 A N 0.478 123.430 122.820 0.219 0.000 1.865 198 A HA -0.287 4.033 4.320 0.000 0.000 0.217 198 A C 2.000 179.637 177.584 0.087 0.000 1.191 198 A CA 2.311 54.409 52.037 0.102 0.000 0.623 198 A CB -1.379 17.747 19.000 0.209 0.000 0.826 198 A HN 0.653 nan 8.150 nan 0.000 0.444 199 N N -2.150 116.650 118.700 0.168 0.000 2.244 199 N HA -0.171 4.570 4.740 0.000 0.000 0.183 199 N C 1.467 177.080 175.510 0.171 0.000 1.016 199 N CA 1.314 54.478 53.050 0.190 0.000 0.866 199 N CB -0.219 38.405 38.487 0.228 0.000 0.980 199 N HN 0.788 nan 8.380 nan 0.000 0.430 200 W N 1.409 122.690 121.300 -0.032 0.000 2.409 200 W HA -0.047 4.613 4.660 0.000 0.000 0.299 200 W C 1.679 178.136 176.519 -0.102 0.000 1.203 200 W CA 0.640 57.952 57.345 -0.055 0.000 1.298 200 W CB -0.438 28.993 29.460 -0.049 0.000 1.127 200 W HN -0.253 nan 8.180 nan 0.000 0.528 201 V N 1.472 121.227 119.914 -0.266 0.000 2.287 201 V HA -0.343 3.777 4.120 0.000 0.000 0.248 201 V C 2.116 178.098 176.094 -0.188 0.000 1.053 201 V CA 2.459 64.503 62.300 -0.427 0.000 1.027 201 V CB -1.018 30.517 31.823 -0.479 0.000 0.646 201 V HN 0.075 nan 8.190 nan 0.000 0.447 202 D N 0.053 120.441 120.400 -0.021 0.000 2.104 202 D HA -0.169 4.471 4.640 0.000 0.000 0.194 202 D C 2.264 178.602 176.300 0.063 0.000 0.994 202 D CA 1.345 55.444 54.000 0.165 0.000 0.830 202 D CB -0.264 40.631 40.800 0.159 0.000 0.959 202 D HN 0.434 nan 8.370 nan 0.000 0.452 203 K N -0.088 120.284 120.400 -0.047 0.000 2.097 203 K HA -0.122 4.198 4.320 0.000 0.000 0.206 203 K C 2.069 178.543 176.600 -0.210 0.000 1.049 203 K CA 0.388 56.624 56.287 -0.086 0.000 0.933 203 K CB -0.174 32.290 32.500 -0.060 0.000 0.717 203 K HN 0.060 nan 8.250 nan 0.000 0.442 204 L N 0.075 121.056 121.223 -0.403 0.000 2.005 204 L HA -0.103 4.238 4.340 0.000 0.000 0.207 204 L C 1.839 178.359 176.870 -0.583 0.000 1.072 204 L CA 1.762 56.255 54.840 -0.578 0.000 0.744 204 L CB -0.296 41.228 42.059 -0.891 0.000 0.895 204 L HN 0.014 nan 8.230 nan 0.000 0.433 205 F N -2.136 117.503 119.950 -0.518 0.000 2.387 205 F HA 0.038 4.565 4.527 0.000 0.000 0.294 205 F C 1.542 176.911 175.800 -0.719 0.000 1.093 205 F CA 0.822 58.414 58.000 -0.680 0.000 1.420 205 F CB -0.074 38.342 39.000 -0.972 0.000 1.086 205 F HN -0.028 nan 8.300 nan 0.000 0.531 206 F N -1.167 118.778 119.950 -0.008 0.000 2.704 206 F HA 0.413 4.941 4.527 0.000 0.000 0.304 206 F C 1.803 177.561 175.800 -0.070 0.000 1.094 206 F CA 0.375 58.348 58.000 -0.046 0.000 1.275 206 F CB 0.131 39.095 39.000 -0.061 0.000 1.073 206 F HN 0.009 nan 8.300 nan 0.000 0.586 207 G N 0.689 109.510 108.800 0.034 0.000 2.194 207 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 207 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 207 G C 0.063 174.963 174.900 -0.000 0.000 0.987 207 G CA 0.219 45.314 45.100 -0.009 0.000 0.635 207 G HN 0.511 nan 8.290 nan 0.000 0.520 208 Q N -1.097 118.717 119.800 0.022 0.000 2.702 208 Q HA 0.648 4.988 4.340 0.000 0.000 0.289 208 Q C -1.036 174.949 176.000 -0.025 0.000 0.923 208 Q CA -1.053 54.745 55.803 -0.007 0.000 0.787 208 Q CB 0.874 29.596 28.738 -0.025 0.000 1.476 208 Q HN 0.238 nan 8.270 nan 0.000 0.402 209 E N 0.799 120.965 120.200 -0.057 0.000 2.392 209 E HA 0.079 4.429 4.350 0.000 0.000 0.259 209 E C -0.429 175.953 176.600 -0.363 0.000 1.108 209 E CA -0.287 56.020 56.400 -0.154 0.000 0.916 209 E CB 0.300 29.963 29.700 -0.062 0.000 0.989 209 E HN 0.692 nan 8.360 nan 0.000 0.432 210 N N 1.121 119.395 118.700 -0.710 0.000 2.705 210 N HA -0.117 4.623 4.740 0.000 0.000 0.255 210 N C -2.573 172.720 175.510 -0.361 0.000 1.008 210 N CA 0.115 52.724 53.050 -0.736 0.000 0.742 210 N CB -0.711 37.248 38.487 -0.881 0.000 0.906 210 N HN 0.233 nan 8.380 nan 0.000 0.541 211 P HA 0.113 nan 4.420 nan 0.000 0.271 211 P C -0.392 176.738 177.300 -0.284 0.000 1.218 211 P CA -0.049 62.896 63.100 -0.258 0.000 0.780 211 P CB 0.609 32.121 31.700 -0.313 0.000 0.901 212 D N 2.178 122.455 120.400 -0.205 0.000 2.344 212 D HA 0.088 4.728 4.640 0.000 0.000 0.253 212 D C 0.549 176.715 176.300 -0.222 0.000 1.255 212 D CA -0.239 53.662 54.000 -0.166 0.000 0.894 212 D CB -0.056 40.688 40.800 -0.093 0.000 1.067 212 D HN 0.090 nan 8.370 nan 0.000 0.492 213 V N 1.807 121.564 119.914 -0.260 0.000 2.940 213 V HA 0.168 4.288 4.120 0.000 0.000 0.366 213 V C 1.401 177.434 176.094 -0.102 0.000 1.353 213 V CA 0.192 62.320 62.300 -0.288 0.000 1.232 213 V CB -0.409 31.105 31.823 -0.515 0.000 1.278 213 V HN 0.445 nan 8.190 nan 0.000 0.546 214 S N -0.244 115.423 115.700 -0.055 0.000 2.522 214 S HA 0.177 4.647 4.470 0.000 0.000 0.227 214 S C 0.709 175.348 174.600 0.065 0.000 0.986 214 S CA 0.213 58.416 58.200 0.006 0.000 0.929 214 S CB -0.258 62.941 63.200 -0.002 0.000 0.769 214 S HN 0.756 nan 8.310 nan 0.000 0.529 215 K N 0.725 121.171 120.400 0.077 0.000 2.328 215 K HA 0.639 4.959 4.320 0.000 0.000 0.246 215 K C -1.330 175.385 176.600 0.192 0.000 0.955 215 K CA -0.890 55.468 56.287 0.118 0.000 0.817 215 K CB 2.389 34.934 32.500 0.075 0.000 1.208 215 K HN -0.059 nan 8.250 nan 0.000 0.432 216 V N 1.897 121.936 119.914 0.209 0.000 2.509 216 V HA 0.388 4.508 4.120 0.000 0.000 0.284 216 V C -0.113 176.028 176.094 0.078 0.000 1.047 216 V CA -0.221 62.211 62.300 0.220 0.000 0.952 216 V CB 1.109 32.982 31.823 0.084 0.000 0.988 216 V HN 1.004 nan 8.190 nan 0.000 0.469 217 S N 3.223 118.966 115.700 0.072 0.000 2.565 217 S HA 0.449 4.919 4.470 0.000 0.000 0.269 217 S C 0.191 174.783 174.600 -0.013 0.000 1.153 217 S CA -0.951 57.254 58.200 0.008 0.000 0.835 217 S CB 1.807 65.030 63.200 0.038 0.000 1.122 217 S HN 0.498 nan 8.310 nan 0.000 0.462 218 K N 0.109 120.488 120.400 -0.035 0.000 2.152 218 K HA -0.094 4.226 4.320 0.000 0.000 0.206 218 K C 0.175 176.791 176.600 0.026 0.000 1.048 218 K CA 1.724 57.997 56.287 -0.024 0.000 0.933 218 K CB -0.271 32.220 32.500 -0.016 0.000 0.721 218 K HN 0.601 nan 8.250 nan 0.000 0.447 219 D N 0.017 120.437 120.400 0.034 0.000 2.339 219 D HA -0.034 4.606 4.640 0.000 0.000 0.217 219 D C 0.553 176.886 176.300 0.055 0.000 1.050 219 D CA 0.177 54.202 54.000 0.042 0.000 0.856 219 D CB 0.087 40.903 40.800 0.026 0.000 0.922 219 D HN 0.096 nan 8.370 nan 0.000 0.518 220 R N 1.455 122.005 120.500 0.082 0.000 2.438 220 R HA 0.091 4.431 4.340 0.000 0.000 0.287 220 R C 0.507 176.850 176.300 0.071 0.000 1.077 220 R CA -0.075 56.066 56.100 0.069 0.000 1.034 220 R CB 0.572 30.918 30.300 0.076 0.000 0.993 220 R HN -0.351 nan 8.270 nan 0.000 0.459 221 K N 4.101 124.493 120.400 -0.013 0.000 2.447 221 K HA 0.186 4.506 4.320 0.000 0.000 0.205 221 K C -0.829 175.738 176.600 -0.054 0.000 1.059 221 K CA -0.260 56.075 56.287 0.080 0.000 1.065 221 K CB 0.349 32.944 32.500 0.159 0.000 0.885 221 K HN 0.395 nan 8.250 nan 0.000 0.545 222 L N 0.373 121.378 121.223 -0.363 0.000 2.470 222 L HA 0.458 4.798 4.340 0.000 0.000 0.268 222 L C -2.032 174.572 176.870 -0.443 0.000 0.964 222 L CA -0.731 53.840 54.840 -0.449 0.000 0.839 222 L CB 1.326 42.880 42.059 -0.841 0.000 1.276 222 L HN 0.042 nan 8.230 nan 0.000 0.403 223 Y N 3.782 124.121 120.300 0.064 0.000 2.396 223 Y HA 0.608 5.159 4.550 0.000 0.000 0.332 223 Y C -0.304 175.610 175.900 0.024 0.000 1.034 223 Y CA -0.803 57.379 58.100 0.136 0.000 1.057 223 Y CB 2.106 40.758 38.460 0.321 0.000 1.220 223 Y HN 0.359 nan 8.280 nan 0.000 0.440 224 R N 4.103 124.679 120.500 0.127 0.000 2.275 224 R HA 0.548 4.888 4.340 0.000 0.000 0.326 224 R C -1.077 175.246 176.300 0.039 0.000 0.973 224 R CA -0.507 55.611 56.100 0.029 0.000 0.854 224 R CB 1.252 31.512 30.300 -0.068 0.000 1.156 224 R HN 0.642 nan 8.270 nan 0.000 0.487 225 I N 2.916 123.516 120.570 0.050 0.000 2.395 225 I HA 0.195 4.365 4.170 0.000 0.000 0.289 225 I C 0.781 177.046 176.117 0.247 0.000 1.023 225 I CA -0.054 61.304 61.300 0.096 0.000 1.350 225 I CB 1.443 39.515 38.000 0.120 0.000 1.409 225 I HN 0.590 nan 8.210 nan 0.000 0.507 226 T N 1.306 116.061 114.554 0.336 0.000 2.901 226 T HA 0.531 4.881 4.350 0.000 0.000 0.293 226 T C -0.980 173.907 174.700 0.312 0.000 1.084 226 T CA -0.829 61.557 62.100 0.477 0.000 1.008 226 T CB 2.097 71.187 68.868 0.370 0.000 1.170 226 T HN 0.603 nan 8.240 nan 0.000 0.509 227 H N 0.291 119.379 119.070 0.031 0.000 2.679 227 H HA 0.623 5.179 4.556 0.000 0.000 0.360 227 H C -0.201 174.964 175.328 -0.272 0.000 1.105 227 H CA -0.890 54.871 56.048 -0.479 0.000 1.196 227 H CB 1.659 30.864 29.762 -0.927 0.000 1.636 227 H HN 0.886 nan 8.280 nan 0.000 0.531 228 R N 2.938 122.862 120.500 -0.959 0.000 2.494 228 R HA 0.235 4.575 4.340 0.000 0.000 0.291 228 R C 1.167 177.101 176.300 -0.611 0.000 0.953 228 R CA 1.787 57.568 56.100 -0.532 0.000 1.098 228 R CB -0.638 29.388 30.300 -0.456 0.000 0.911 228 R HN 1.074 nan 8.270 nan 0.000 0.407 229 G N 2.762 111.447 108.800 -0.193 0.000 2.253 229 G HA2 -0.317 3.643 3.960 0.000 0.000 0.251 229 G HA3 -0.317 3.643 3.960 0.000 0.000 0.251 229 G C -0.251 174.617 174.900 -0.053 0.000 0.998 229 G CA 0.274 45.294 45.100 -0.135 0.000 0.621 229 G HN 0.814 nan 8.290 nan 0.000 0.524 230 D N 1.070 121.458 120.400 -0.020 0.000 2.325 230 D HA 0.408 5.048 4.640 0.000 0.000 0.251 230 D C 1.992 178.357 176.300 0.107 0.000 1.196 230 D CA -0.106 53.969 54.000 0.125 0.000 0.866 230 D CB 0.122 41.115 40.800 0.321 0.000 1.101 230 D HN 0.602 nan 8.370 nan 0.000 0.476 231 I N 1.342 121.942 120.570 0.051 0.000 3.251 231 I HA -0.056 4.114 4.170 0.000 0.000 0.277 231 I C 1.340 177.457 176.117 0.000 0.000 1.268 231 I CA -0.077 61.236 61.300 0.022 0.000 1.449 231 I CB 0.054 38.050 38.000 -0.006 0.000 1.083 231 I HN 0.145 nan 8.210 nan 0.000 0.464 232 V N 2.160 122.053 119.914 -0.034 0.000 2.407 232 V HA -0.097 4.023 4.120 0.000 0.000 0.248 232 V C -0.271 175.836 176.094 0.021 0.000 1.055 232 V CA 1.889 64.130 62.300 -0.098 0.000 1.049 232 V CB -1.877 29.726 31.823 -0.366 0.000 0.662 232 V HN 0.395 nan 8.190 nan 0.000 0.455 233 P HA -0.057 nan 4.420 nan 0.000 0.242 233 P C 1.095 178.538 177.300 0.238 0.000 1.197 233 P CA 1.013 64.250 63.100 0.228 0.000 0.765 233 P CB -0.090 31.748 31.700 0.230 0.000 0.936 234 Q N -1.072 118.779 119.800 0.085 0.000 2.217 234 Q HA 0.166 4.507 4.340 0.000 0.000 0.217 234 Q C 0.390 176.348 176.000 -0.070 0.000 0.844 234 Q CA -0.039 55.782 55.803 0.030 0.000 0.957 234 Q CB 0.878 29.632 28.738 0.026 0.000 1.127 234 Q HN 0.141 nan 8.270 nan 0.000 0.503 235 V N -3.130 116.716 119.914 -0.112 0.000 3.001 235 V HA 0.673 4.793 4.120 0.000 0.000 0.314 235 V C -2.999 172.912 176.094 -0.306 0.000 1.099 235 V CA -3.263 58.902 62.300 -0.225 0.000 0.989 235 V CB 1.880 33.597 31.823 -0.176 0.000 1.040 235 V HN -0.197 nan 8.190 nan 0.000 0.434 236 P HA 0.178 nan 4.420 nan 0.000 0.268 236 P C -0.235 176.579 177.300 -0.811 0.000 1.204 236 P CA 0.074 62.608 63.100 -0.943 0.000 0.768 236 P CB 0.144 30.799 31.700 -1.742 0.000 0.842 237 F N 0.941 120.552 119.950 -0.566 0.000 2.461 237 F HA 0.676 5.203 4.527 0.000 0.000 0.321 237 F C -0.849 174.948 175.800 -0.006 0.000 1.203 237 F CA -1.036 56.828 58.000 -0.227 0.000 1.238 237 F CB -1.539 37.415 39.000 -0.076 0.000 1.528 237 F HN 0.540 nan 8.300 nan 0.000 0.554 238 W N -1.279 120.061 121.300 0.067 0.000 2.895 238 W HA 0.615 5.275 4.660 0.000 0.000 0.377 238 W C -0.439 176.204 176.519 0.207 0.000 1.191 238 W CA -1.705 55.708 57.345 0.113 0.000 1.179 238 W CB -0.009 29.500 29.460 0.082 0.000 1.469 238 W HN 0.526 nan 8.180 nan 0.000 0.577 239 D N 0.915 121.721 120.400 0.677 0.000 6.826 239 D HA 0.386 5.026 4.640 0.000 0.000 0.196 239 D C 1.388 177.868 176.300 0.300 0.000 1.416 239 D CA 2.615 56.833 54.000 0.363 0.000 0.858 239 D CB -1.116 39.806 40.800 0.204 0.000 1.523 239 D HN 2.376 nan 8.370 nan 0.000 0.885 240 G N 0.506 109.413 108.800 0.179 0.000 2.234 240 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 240 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 240 G C 0.414 175.324 174.900 0.017 0.000 0.997 240 G CA 0.200 45.338 45.100 0.063 0.000 0.623 240 G HN 0.944 nan 8.290 nan 0.000 0.514 241 Y N 2.101 122.423 120.300 0.037 0.000 2.511 241 Y HA 0.450 5.000 4.550 0.000 0.000 0.332 241 Y C 1.027 176.906 175.900 -0.034 0.000 1.177 241 Y CA 1.225 59.307 58.100 -0.030 0.000 1.422 241 Y CB 0.686 39.052 38.460 -0.156 0.000 1.271 241 Y HN 0.648 nan 8.280 nan 0.000 0.550 242 Q N 0.975 120.853 119.800 0.130 0.000 2.472 242 Q HA 0.412 4.752 4.340 0.000 0.000 0.281 242 Q C -1.658 174.409 176.000 0.111 0.000 0.997 242 Q CA -1.153 54.701 55.803 0.085 0.000 0.828 242 Q CB 1.588 30.385 28.738 0.099 0.000 1.443 242 Q HN 0.571 nan 8.270 nan 0.000 0.390 243 H N 0.009 119.162 119.070 0.138 0.000 2.546 243 H HA 0.325 4.881 4.556 0.000 0.000 0.365 243 H C 0.481 175.891 175.328 0.136 0.000 1.220 243 H CA -0.058 56.073 56.048 0.139 0.000 1.386 243 H CB 1.163 30.978 29.762 0.089 0.000 1.510 243 H HN 0.938 nan 8.280 nan 0.000 0.591 244 C N 0.611 120.085 119.300 0.289 0.000 2.560 244 C HA 0.469 4.929 4.460 0.000 0.000 0.334 244 C C 1.104 176.176 174.990 0.136 0.000 1.404 244 C CA -0.839 58.283 59.018 0.173 0.000 2.410 244 C CB 0.058 27.848 27.740 0.083 0.000 2.268 244 C HN 0.667 nan 8.230 nan 0.000 0.673 245 S N -0.571 115.192 115.700 0.105 0.000 2.634 245 S HA 0.621 5.091 4.470 0.000 0.000 0.261 245 S C 0.995 175.585 174.600 -0.016 0.000 1.271 245 S CA 0.588 58.770 58.200 -0.030 0.000 0.985 245 S CB 0.764 63.832 63.200 -0.220 0.000 0.968 245 S HN 2.239 nan 8.310 nan 0.000 0.568 246 G N 0.523 109.240 108.800 -0.139 0.000 2.145 246 G HA2 -0.158 3.802 3.960 0.000 0.000 0.145 246 G HA3 -0.158 3.802 3.960 0.000 0.000 0.145 246 G C -0.287 174.611 174.900 -0.004 0.000 1.017 246 G CA -0.180 44.880 45.100 -0.066 0.000 0.682 246 G HN 0.666 nan 8.290 nan 0.000 0.504 247 E N 0.328 120.502 120.200 -0.043 0.000 2.392 247 E HA 0.449 4.799 4.350 0.000 0.000 0.264 247 E C -0.240 176.379 176.600 0.032 0.000 1.024 247 E CA -0.212 56.176 56.400 -0.020 0.000 0.903 247 E CB 0.905 30.573 29.700 -0.053 0.000 0.963 247 E HN 0.142 nan 8.360 nan 0.000 0.432 248 V N 5.875 125.811 119.914 0.037 0.000 2.483 248 V HA 0.333 4.453 4.120 0.000 0.000 0.297 248 V C -0.978 175.156 176.094 0.067 0.000 1.027 248 V CA -0.702 61.581 62.300 -0.027 0.000 0.855 248 V CB 1.105 32.734 31.823 -0.324 0.000 0.995 248 V HN 0.569 nan 8.190 nan 0.000 0.424 249 F N 6.006 125.913 119.950 -0.071 0.000 2.467 249 F HA 0.659 5.186 4.527 0.000 0.000 0.336 249 F C -0.187 175.591 175.800 -0.038 0.000 1.123 249 F CA -0.998 56.981 58.000 -0.034 0.000 0.964 249 F CB 1.343 40.328 39.000 -0.024 0.000 1.136 249 F HN 0.380 nan 8.300 nan 0.000 0.447 250 I N 5.705 125.962 120.570 -0.521 0.000 2.308 250 I HA 0.115 4.285 4.170 0.000 0.000 0.293 250 I C -0.189 175.469 176.117 -0.764 0.000 1.078 250 I CA -0.094 60.904 61.300 -0.503 0.000 1.292 250 I CB 0.369 38.074 38.000 -0.493 0.000 1.423 250 I HN 0.461 nan 8.210 nan 0.000 0.493 251 D N 7.949 128.083 120.400 -0.443 0.000 2.741 251 D HA 0.131 4.771 4.640 0.000 0.000 0.233 251 D C -1.178 175.201 176.300 0.131 0.000 1.160 251 D CA 0.136 53.993 54.000 -0.239 0.000 1.003 251 D CB 0.206 41.096 40.800 0.150 0.000 1.064 251 D HN 0.460 nan 8.370 nan 0.000 0.503 252 W N 2.788 123.959 121.300 -0.214 0.000 3.419 252 W HA 0.184 4.844 4.660 0.000 0.000 0.298 252 W C -2.353 174.152 176.519 -0.024 0.000 1.260 252 W CA -1.614 55.675 57.345 -0.094 0.000 1.199 252 W CB 1.702 31.102 29.460 -0.099 0.000 1.349 252 W HN -0.079 nan 8.180 nan 0.000 0.557 253 P HA 0.088 nan 4.420 nan 0.000 0.235 253 P C 0.266 177.533 177.300 -0.056 0.000 1.177 253 P CA 1.120 64.085 63.100 -0.226 0.000 0.785 253 P CB 1.034 32.512 31.700 -0.371 0.000 0.885 254 L N -0.722 120.463 121.223 -0.063 0.000 2.271 254 L HA 0.451 4.791 4.340 0.000 0.000 0.265 254 L C 1.068 177.948 176.870 0.016 0.000 1.013 254 L CA -1.792 53.062 54.840 0.024 0.000 0.820 254 L CB 1.100 43.222 42.059 0.104 0.000 1.352 254 L HN -0.209 nan 8.230 nan 0.000 0.443 255 I N -2.081 118.425 120.570 -0.107 0.000 3.381 255 I HA 0.044 4.214 4.170 0.000 0.000 0.275 255 I C 0.041 176.105 176.117 -0.088 0.000 1.252 255 I CA -0.287 60.864 61.300 -0.248 0.000 1.292 255 I CB -0.003 37.772 38.000 -0.375 0.000 1.396 255 I HN 0.574 nan 8.210 nan 0.000 0.637 256 H N -0.425 118.669 119.070 0.040 0.000 2.592 256 H HA -0.079 4.477 4.556 0.000 0.000 0.323 256 H C -2.201 173.129 175.328 0.004 0.000 1.117 256 H CA 0.291 56.401 56.048 0.103 0.000 1.120 256 H CB -1.923 27.893 29.762 0.091 0.000 1.561 256 H HN 0.564 nan 8.280 nan 0.000 0.409 257 P HA 0.132 nan 4.420 nan 0.000 0.272 257 P C -2.292 174.806 177.300 -0.338 0.000 1.223 257 P CA -1.204 61.615 63.100 -0.468 0.000 0.784 257 P CB 0.580 32.083 31.700 -0.329 0.000 0.923 258 P HA 0.005 nan 4.420 nan 0.000 0.269 258 P C 1.077 178.270 177.300 -0.177 0.000 1.215 258 P CA -0.316 62.509 63.100 -0.459 0.000 0.780 258 P CB 0.352 31.688 31.700 -0.607 0.000 0.898 259 L N 2.823 123.937 121.223 -0.182 0.000 2.079 259 L HA -0.206 4.134 4.340 0.000 0.000 0.210 259 L C 2.068 178.995 176.870 0.094 0.000 1.081 259 L CA 2.472 57.294 54.840 -0.029 0.000 0.752 259 L CB -1.574 40.394 42.059 -0.151 0.000 0.896 259 L HN 0.432 nan 8.230 nan 0.000 0.433 260 S N -1.640 114.055 115.700 -0.009 0.000 2.474 260 S HA -0.089 4.381 4.470 0.000 0.000 0.235 260 S C 1.443 176.174 174.600 0.219 0.000 0.997 260 S CA 1.056 59.288 58.200 0.054 0.000 0.949 260 S CB -0.705 62.470 63.200 -0.042 0.000 0.766 260 S HN 0.653 nan 8.310 nan 0.000 0.517 261 N N 0.858 119.622 118.700 0.106 0.000 2.234 261 N HA 0.236 4.976 4.740 0.000 0.000 0.227 261 N C -1.065 174.502 175.510 0.095 0.000 1.151 261 N CA 0.076 53.196 53.050 0.117 0.000 0.865 261 N CB 1.284 39.810 38.487 0.066 0.000 1.066 261 N HN 0.214 nan 8.380 nan 0.000 0.515 262 V N 2.000 122.007 119.914 0.154 0.000 2.384 262 V HA 0.405 4.526 4.120 0.000 0.000 0.287 262 V C 0.156 176.346 176.094 0.159 0.000 1.020 262 V CA -0.779 61.587 62.300 0.109 0.000 0.850 262 V CB 1.592 33.524 31.823 0.181 0.000 0.987 262 V HN -0.064 nan 8.190 nan 0.000 0.436 263 V N 3.069 123.052 119.914 0.116 0.000 2.914 263 V HA 0.696 4.816 4.120 0.000 0.000 0.314 263 V C -0.484 175.665 176.094 0.091 0.000 1.084 263 V CA -1.038 61.310 62.300 0.080 0.000 0.963 263 V CB 2.395 34.222 31.823 0.008 0.000 1.025 263 V HN 0.644 nan 8.190 nan 0.000 0.432 264 M N 2.425 122.074 119.600 0.081 0.000 2.144 264 M HA 0.442 4.922 4.480 0.000 0.000 0.356 264 M C -0.513 175.802 176.300 0.026 0.000 1.217 264 M CA -0.023 55.327 55.300 0.083 0.000 1.087 264 M CB 0.490 33.165 32.600 0.124 0.000 1.609 264 M HN 0.835 nan 8.290 nan 0.000 0.467 265 c N 3.357 121.960 118.600 0.006 0.000 2.319 265 c HA 0.446 5.016 4.570 0.000 0.000 0.335 265 c C 0.689 174.742 174.090 -0.062 0.000 1.274 265 c CA -1.061 55.245 56.329 -0.039 0.000 1.806 265 c CB 1.100 43.572 42.510 -0.063 0.000 2.329 265 c HN 0.661 nan 8.230 nan 0.000 0.524 266 Q N 1.354 121.113 119.800 -0.067 0.000 2.368 266 Q HA 0.551 4.891 4.340 0.000 0.000 0.237 266 Q C 0.562 176.518 176.000 -0.072 0.000 0.987 266 Q CA 0.811 56.563 55.803 -0.085 0.000 0.896 266 Q CB 1.004 29.700 28.738 -0.069 0.000 1.241 266 Q HN 1.235 nan 8.270 nan 0.000 0.485 267 G N 0.736 109.491 108.800 -0.076 0.000 2.662 267 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 267 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 267 G C -0.013 174.892 174.900 0.008 0.000 1.271 267 G CA -0.363 44.729 45.100 -0.013 0.000 0.816 267 G HN 0.588 nan 8.290 nan 0.000 0.608 268 Q N -0.749 119.103 119.800 0.087 0.000 2.424 268 Q HA 0.367 4.707 4.340 0.000 0.000 0.204 268 Q C 1.147 177.209 176.000 0.103 0.000 0.933 268 Q CA 1.143 57.014 55.803 0.114 0.000 0.929 268 Q CB 0.470 29.316 28.738 0.179 0.000 1.037 268 Q HN 0.669 nan 8.270 nan 0.000 0.511 269 S N 0.315 116.051 115.700 0.060 0.000 2.546 269 S HA 0.459 4.929 4.470 0.000 0.000 0.272 269 S C -1.903 172.690 174.600 -0.011 0.000 1.140 269 S CA -0.785 57.435 58.200 0.034 0.000 0.920 269 S CB 1.292 64.516 63.200 0.039 0.000 1.083 269 S HN 0.188 nan 8.310 nan 0.000 0.476 270 N N 2.997 121.662 118.700 -0.058 0.000 2.572 270 N HA 0.270 5.010 4.740 0.000 0.000 0.287 270 N C -0.369 175.056 175.510 -0.142 0.000 1.136 270 N CA -0.389 52.605 53.050 -0.092 0.000 0.900 270 N CB 1.479 39.898 38.487 -0.114 0.000 1.484 270 N HN 0.676 nan 8.380 nan 0.000 0.526 271 K N 1.139 121.475 120.400 -0.106 0.000 2.486 271 K HA 0.084 4.404 4.320 0.000 0.000 0.194 271 K C 1.058 177.566 176.600 -0.154 0.000 1.033 271 K CA 0.548 56.767 56.287 -0.114 0.000 1.004 271 K CB 0.419 32.880 32.500 -0.064 0.000 0.798 271 K HN 0.481 nan 8.250 nan 0.000 0.495 272 Q N -0.423 119.272 119.800 -0.175 0.000 2.432 272 Q HA -0.002 4.338 4.340 0.000 0.000 0.205 272 Q C 0.916 176.659 176.000 -0.428 0.000 0.945 272 Q CA 0.539 56.229 55.803 -0.189 0.000 0.924 272 Q CB 0.200 28.865 28.738 -0.121 0.000 1.016 272 Q HN 0.312 nan 8.270 nan 0.000 0.503 273 c N -1.276 116.927 118.600 -0.662 0.000 3.462 273 c HA 0.222 4.792 4.570 0.000 0.000 0.298 273 c C 2.388 175.781 174.090 -1.162 0.000 3.205 273 c CA 0.107 55.555 56.329 -1.468 0.000 1.845 273 c CB 0.298 42.303 42.510 -0.841 0.000 3.397 273 c HN 0.440 nan 8.230 nan 0.000 0.473 274 S N 1.471 116.745 115.700 -0.710 0.000 2.399 274 S HA -0.115 4.355 4.470 0.000 0.000 0.231 274 S C 1.644 176.184 174.600 -0.101 0.000 1.022 274 S CA 1.421 59.527 58.200 -0.156 0.000 0.983 274 S CB -0.800 62.458 63.200 0.098 0.000 0.803 274 S HN 0.898 nan 8.310 nan 0.000 0.480 275 A N 1.430 124.176 122.820 -0.124 0.000 2.121 275 A HA 0.312 4.632 4.320 0.000 0.000 0.218 275 A C 2.047 179.589 177.584 -0.069 0.000 1.154 275 A CA 1.086 53.088 52.037 -0.059 0.000 0.679 275 A CB -1.068 17.904 19.000 -0.047 0.000 0.795 275 A HN 0.653 nan 8.150 nan 0.000 0.458 276 G N -0.533 108.195 108.800 -0.121 0.000 3.284 276 G HA2 0.118 4.078 3.960 0.000 0.000 0.236 276 G HA3 0.118 4.078 3.960 0.000 0.000 0.236 276 G C 0.177 175.051 174.900 -0.043 0.000 1.158 276 G CA -0.511 44.538 45.100 -0.085 0.000 0.774 276 G HN 0.602 nan 8.290 nan 0.000 0.545 277 N N 1.856 120.543 118.700 -0.022 0.000 2.359 277 N HA 0.175 4.915 4.740 0.000 0.000 0.261 277 N C 0.797 176.308 175.510 0.002 0.000 1.267 277 N CA 0.384 53.443 53.050 0.016 0.000 0.864 277 N CB 0.685 39.191 38.487 0.031 0.000 1.063 277 N HN 0.272 nan 8.380 nan 0.000 0.474 278 T N -0.254 114.300 114.554 0.001 0.000 2.849 278 T HA 0.202 4.552 4.350 0.000 0.000 0.284 278 T C 1.579 176.276 174.700 -0.005 0.000 1.004 278 T CA -0.783 61.314 62.100 -0.004 0.000 1.021 278 T CB 0.734 69.599 68.868 -0.006 0.000 1.013 278 T HN 0.303 nan 8.240 nan 0.000 0.527 279 L N 0.627 121.848 121.223 -0.004 0.000 2.043 279 L HA -0.069 4.271 4.340 0.000 0.000 0.212 279 L C 2.575 179.440 176.870 -0.008 0.000 1.075 279 L CA 1.113 55.951 54.840 -0.004 0.000 0.752 279 L CB -0.769 41.289 42.059 -0.002 0.000 0.891 279 L HN 0.597 nan 8.230 nan 0.000 0.432 280 L N -0.278 120.938 121.223 -0.011 0.000 2.056 280 L HA -0.217 4.124 4.340 0.000 0.000 0.207 280 L C 2.473 179.329 176.870 -0.024 0.000 1.078 280 L CA 1.719 56.549 54.840 -0.017 0.000 0.749 280 L CB -0.581 41.466 42.059 -0.019 0.000 0.901 280 L HN 0.251 nan 8.230 nan 0.000 0.433 281 Q N -0.933 118.852 119.800 -0.026 0.000 2.224 281 Q HA -0.195 4.146 4.340 0.000 0.000 0.203 281 Q C 2.002 177.980 176.000 -0.036 0.000 0.970 281 Q CA 1.480 57.258 55.803 -0.041 0.000 0.865 281 Q CB -0.155 28.558 28.738 -0.041 0.000 0.922 281 Q HN 0.659 nan 8.270 nan 0.000 0.445 282 Q N -0.296 119.493 119.800 -0.019 0.000 2.451 282 Q HA -0.022 4.318 4.340 0.000 0.000 0.206 282 Q C 1.877 177.873 176.000 -0.005 0.000 0.947 282 Q CA 0.188 55.986 55.803 -0.009 0.000 0.937 282 Q CB 0.330 29.067 28.738 -0.001 0.000 1.025 282 Q HN 0.185 nan 8.270 nan 0.000 0.511 283 V N 1.336 121.245 119.914 -0.009 0.000 2.255 283 V HA -0.223 3.897 4.120 0.000 0.000 0.247 283 V C 1.045 177.139 176.094 0.001 0.000 1.051 283 V CA 1.524 63.822 62.300 -0.005 0.000 1.018 283 V CB -0.313 31.505 31.823 -0.009 0.000 0.641 283 V HN 0.384 nan 8.190 nan 0.000 0.445 284 N N 0.183 118.883 118.700 0.001 0.000 2.868 284 N HA 0.149 4.889 4.740 0.000 0.000 0.252 284 N C 0.561 176.089 175.510 0.030 0.000 1.130 284 N CA 0.072 53.129 53.050 0.011 0.000 1.026 284 N CB 0.961 39.452 38.487 0.006 0.000 1.335 284 N HN 0.058 nan 8.380 nan 0.000 0.516 285 V N 3.009 122.941 119.914 0.029 0.000 2.237 285 V HA -0.229 3.891 4.120 0.000 0.000 0.245 285 V C 2.117 178.258 176.094 0.078 0.000 1.046 285 V CA 1.237 63.559 62.300 0.037 0.000 1.007 285 V CB -0.429 31.402 31.823 0.014 0.000 0.638 285 V HN 0.620 nan 8.190 nan 0.000 0.445 286 I N 0.999 121.615 120.570 0.078 0.000 2.202 286 I HA -0.136 4.034 4.170 0.000 0.000 0.242 286 I C 2.678 178.882 176.117 0.146 0.000 1.091 286 I CA 2.021 63.397 61.300 0.126 0.000 1.368 286 I CB -1.995 36.060 38.000 0.091 0.000 1.058 286 I HN 0.404 nan 8.210 nan 0.000 0.410 287 G N 1.248 110.102 108.800 0.090 0.000 2.440 287 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 287 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 287 G C 1.461 176.424 174.900 0.105 0.000 1.154 287 G CA 0.672 45.814 45.100 0.070 0.000 0.767 287 G HN 0.335 nan 8.290 nan 0.000 0.552 288 N N 0.005 118.784 118.700 0.133 0.000 2.244 288 N HA -0.073 4.667 4.740 0.000 0.000 0.183 288 N C 1.783 177.496 175.510 0.338 0.000 1.016 288 N CA 1.012 54.176 53.050 0.189 0.000 0.866 288 N CB -0.423 38.119 38.487 0.091 0.000 0.980 288 N HN 0.478 nan 8.380 nan 0.000 0.430 289 H N 0.338 119.538 119.070 0.216 0.000 2.529 289 H HA 0.202 4.758 4.556 0.000 0.000 0.277 289 H C 1.586 177.194 175.328 0.466 0.000 0.999 289 H CA 0.751 57.015 56.048 0.361 0.000 1.256 289 H CB -0.006 29.901 29.762 0.242 0.000 1.402 289 H HN 0.120 nan 8.280 nan 0.000 0.566 290 L N -0.424 120.932 121.223 0.222 0.000 2.446 290 L HA 0.086 4.426 4.340 0.000 0.000 0.219 290 L C 0.393 177.244 176.870 -0.031 0.000 1.116 290 L CA 0.322 55.179 54.840 0.028 0.000 0.844 290 L CB -0.050 41.982 42.059 -0.045 0.000 0.970 290 L HN 0.179 nan 8.230 nan 0.000 0.457 291 Q N 0.452 120.154 119.800 -0.163 0.000 2.681 291 Q HA 0.161 4.501 4.340 0.000 0.000 0.222 291 Q C -1.330 174.154 176.000 -0.860 0.000 1.258 291 Q CA -0.033 55.479 55.803 -0.485 0.000 1.014 291 Q CB 0.165 28.577 28.738 -0.544 0.000 1.384 291 Q HN 0.209 nan 8.270 nan 0.000 0.570 292 Y N 1.340 121.426 120.300 -0.356 0.000 2.748 292 Y HA 0.162 4.712 4.550 0.000 0.000 0.359 292 Y C -0.032 175.821 175.900 -0.079 0.000 1.030 292 Y CA -0.665 57.277 58.100 -0.263 0.000 1.169 292 Y CB 0.142 38.548 38.460 -0.089 0.000 1.127 292 Y HN 0.551 nan 8.280 nan 0.000 0.644 293 F N -1.734 118.070 119.950 -0.243 0.000 2.555 293 F HA -0.391 4.137 4.527 0.000 0.000 0.693 293 F C 0.648 176.209 175.800 -0.397 0.000 0.487 293 F CA 1.321 59.171 58.000 -0.249 0.000 0.748 293 F CB -1.342 37.555 39.000 -0.173 0.000 1.624 293 F HN 0.137 nan 8.300 nan 0.000 0.266 294 V N -1.490 118.379 119.914 -0.075 0.000 3.096 294 V HA 0.803 4.924 4.120 0.000 0.000 0.319 294 V C 0.369 176.372 176.094 -0.151 0.000 1.103 294 V CA -0.277 61.923 62.300 -0.168 0.000 1.016 294 V CB 1.534 33.335 31.823 -0.037 0.000 1.090 294 V HN 0.559 nan 8.190 nan 0.000 0.449 295 T N 0.249 114.721 114.554 -0.138 0.000 2.901 295 T HA 0.443 4.793 4.350 0.000 0.000 0.301 295 T C -0.212 174.384 174.700 -0.174 0.000 1.012 295 T CA -0.385 61.629 62.100 -0.143 0.000 1.135 295 T CB 0.640 69.442 68.868 -0.110 0.000 0.936 295 T HN 0.845 nan 8.240 nan 0.000 0.539 296 E N 1.031 121.070 120.200 -0.268 0.000 2.212 296 E HA 0.564 4.914 4.350 0.000 0.000 0.270 296 E C 1.042 177.298 176.600 -0.574 0.000 0.956 296 E CA -0.174 55.947 56.400 -0.464 0.000 0.825 296 E CB 1.513 30.663 29.700 -0.916 0.000 1.167 296 E HN 1.070 nan 8.360 nan 0.000 0.400 297 G N 0.387 108.611 108.800 -0.961 0.000 2.238 297 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 297 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 297 G C -0.200 174.278 174.900 -0.704 0.000 0.996 297 G CA 0.026 44.399 45.100 -1.211 0.000 0.632 297 G HN 0.338 nan 8.290 nan 0.000 0.503 298 V N 0.997 120.691 119.914 -0.367 0.000 2.525 298 V HA 0.518 4.638 4.120 0.000 0.000 0.299 298 V C 0.702 176.765 176.094 -0.053 0.000 1.034 298 V CA -0.647 61.568 62.300 -0.142 0.000 0.863 298 V CB 1.438 33.199 31.823 -0.103 0.000 0.999 298 V HN 0.623 nan 8.190 nan 0.000 0.423 299 c N 4.850 123.455 118.600 0.008 0.000 2.633 299 c HA 0.527 5.097 4.570 0.000 0.000 0.415 299 c C 1.623 175.707 174.090 -0.009 0.000 1.393 299 c CA 1.636 57.970 56.329 0.008 0.000 1.700 299 c CB -0.979 41.530 42.510 -0.003 0.000 2.541 299 c HN 1.523 nan 8.230 nan 0.000 0.603 300 G N 4.537 113.333 108.800 -0.007 0.000 2.231 300 G HA2 -0.142 3.818 3.960 0.000 0.000 0.206 300 G HA3 -0.142 3.818 3.960 0.000 0.000 0.206 300 G C -0.024 174.880 174.900 0.007 0.000 0.996 300 G CA 0.256 45.355 45.100 -0.001 0.000 0.645 300 G HN 1.068 nan 8.290 nan 0.000 0.498 301 I N 0.000 120.571 120.570 0.002 0.000 2.984 301 I HA 0.000 4.170 4.170 0.000 0.000 0.288 301 I CA 0.000 61.307 61.300 0.012 0.000 1.566 301 I CB 0.000 38.000 38.000 0.000 0.000 1.214 301 I HN 0.000 nan 8.210 nan 0.000 0.494