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_D DATA FIRST_RESID 1 DATA SEQUENCE VYTSTETSHI DQESYNFFEK YARLANIGYc VGPGTKIFKP FNcGLQcAHF DATA SEQUENCE PNVELIEEFH DPRLIFDVSG YLAVDHASKQ IYLVIRGTHS LEDVITDIRI DATA SEQUENCE XXXXLTNFDL 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 0.000 176.110 176.094 0.026 0.000 1.182 1 V CA 0.000 62.321 62.300 0.035 0.000 1.235 1 V CB 0.000 31.843 31.823 0.033 0.000 1.184 2 Y N 3.299 123.615 120.300 0.026 0.000 2.584 2 Y HA 0.727 5.277 4.550 -0.000 0.000 0.351 2 Y C 0.723 176.626 175.900 0.005 0.000 1.030 2 Y CA 0.269 58.377 58.100 0.012 0.000 1.332 2 Y CB -0.430 38.035 38.460 0.008 0.000 1.148 2 Y HN 0.854 nan 8.280 nan 0.000 0.528 3 T N 0.842 115.395 114.554 -0.001 0.000 2.940 3 T HA 0.720 5.070 4.350 -0.000 0.000 0.288 3 T C -0.297 174.392 174.700 -0.019 0.000 1.033 3 T CA -0.132 61.963 62.100 -0.008 0.000 1.033 3 T CB 1.723 70.588 68.868 -0.005 0.000 1.079 3 T HN 1.341 nan 8.240 nan 0.000 0.496 4 S N -0.524 115.159 115.700 -0.029 0.000 2.611 4 S HA 0.613 5.083 4.470 -0.000 0.000 0.268 4 S C 0.170 174.744 174.600 -0.044 0.000 1.156 4 S CA -0.070 58.109 58.200 -0.035 0.000 0.817 4 S CB 1.361 64.536 63.200 -0.041 0.000 1.122 4 S HN 1.301 nan 8.310 nan 0.000 0.466 5 T N -0.824 113.706 114.554 -0.041 0.000 3.111 5 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 5 T C -0.220 174.453 174.700 -0.044 0.000 0.983 5 T CA -0.295 61.777 62.100 -0.048 0.000 0.900 5 T CB -0.197 68.650 68.868 -0.036 0.000 1.132 5 T HN 0.541 nan 8.240 nan 0.000 0.531 6 E N 2.786 122.961 120.200 -0.041 0.000 2.316 6 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 6 E C 0.068 176.642 176.600 -0.044 0.000 1.029 6 E CA -0.205 56.174 56.400 -0.035 0.000 0.871 6 E CB 0.970 30.652 29.700 -0.030 0.000 1.022 6 E HN 0.583 nan 8.360 nan 0.000 0.418 7 T N -0.753 113.774 114.554 -0.043 0.000 2.883 7 T HA 0.641 4.991 4.350 -0.000 0.000 0.296 7 T C -0.322 174.340 174.700 -0.064 0.000 1.117 7 T CA -0.854 61.215 62.100 -0.052 0.000 1.006 7 T CB 1.834 70.666 68.868 -0.060 0.000 1.191 7 T HN 0.210 nan 8.240 nan 0.000 0.508 8 S N 0.031 115.692 115.700 -0.065 0.000 2.569 8 S HA 0.567 5.037 4.470 -0.000 0.000 0.280 8 S C -0.988 173.562 174.600 -0.084 0.000 1.111 8 S CA -0.877 57.292 58.200 -0.051 0.000 0.887 8 S CB 1.140 64.359 63.200 0.033 0.000 1.095 8 S HN 0.741 nan 8.310 nan 0.000 0.476 9 H N 1.240 120.368 119.070 0.097 0.000 2.534 9 H HA 0.602 5.158 4.556 -0.000 0.000 0.364 9 H C 0.157 175.568 175.328 0.138 0.000 1.328 9 H CA -0.139 55.978 56.048 0.114 0.000 1.415 9 H CB 0.719 30.533 29.762 0.087 0.000 1.573 9 H HN 0.629 nan 8.280 nan 0.000 0.601 10 I N -1.235 119.529 120.570 0.323 0.000 3.042 10 I HA 0.364 4.534 4.170 -0.000 0.000 0.310 10 I C -0.575 175.669 176.117 0.212 0.000 1.117 10 I CA -1.220 60.242 61.300 0.269 0.000 1.003 10 I CB 2.403 40.620 38.000 0.362 0.000 1.228 10 I HN 0.398 nan 8.210 nan 0.000 0.443 11 D N 1.919 122.414 120.400 0.158 0.000 2.432 11 D HA 0.172 4.812 4.640 -0.000 0.000 0.258 11 D C 0.623 176.993 176.300 0.116 0.000 1.146 11 D CA -0.400 53.662 54.000 0.103 0.000 1.015 11 D CB 1.062 41.897 40.800 0.058 0.000 1.107 11 D HN 0.724 nan 8.370 nan 0.000 0.529 12 Q N -0.209 119.624 119.800 0.056 0.000 2.084 12 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 12 Q C 1.808 177.857 176.000 0.082 0.000 0.978 12 Q CA 2.131 57.958 55.803 0.039 0.000 0.844 12 Q CB -0.269 28.448 28.738 -0.036 0.000 0.898 12 Q HN 0.718 nan 8.270 nan 0.000 0.426 13 E N -1.008 119.215 120.200 0.038 0.000 2.118 13 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 13 E C 1.754 178.357 176.600 0.006 0.000 0.992 13 E CA 1.370 57.781 56.400 0.017 0.000 0.804 13 E CB -0.080 29.609 29.700 -0.017 0.000 0.741 13 E HN 0.369 nan 8.360 nan 0.000 0.458 14 S N -0.299 115.397 115.700 -0.007 0.000 2.382 14 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 14 S C 1.561 176.121 174.600 -0.066 0.000 1.027 14 S CA 1.140 59.271 58.200 -0.115 0.000 0.991 14 S CB -0.476 62.708 63.200 -0.028 0.000 0.823 14 S HN 0.459 nan 8.310 nan 0.000 0.469 15 Y N 3.001 123.334 120.300 0.055 0.000 2.165 15 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 15 Y C 2.036 177.925 175.900 -0.018 0.000 1.155 15 Y CA 1.572 59.772 58.100 0.166 0.000 1.164 15 Y CB -0.282 38.286 38.460 0.180 0.000 0.978 15 Y HN 0.191 nan 8.280 nan 0.000 0.513 16 N N 0.020 118.875 118.700 0.260 0.000 2.223 16 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 16 N C 1.619 177.097 175.510 -0.053 0.000 1.016 16 N CA 1.421 54.533 53.050 0.105 0.000 0.863 16 N CB -0.843 37.691 38.487 0.079 0.000 0.983 16 N HN 0.506 nan 8.380 nan 0.000 0.429 17 F N 0.842 120.644 119.950 -0.247 0.000 2.102 17 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 17 F C 1.732 177.365 175.800 -0.277 0.000 1.105 17 F CA 1.212 59.038 58.000 -0.291 0.000 1.239 17 F CB -0.382 38.365 39.000 -0.422 0.000 0.991 17 F HN -0.162 nan 8.300 nan 0.000 0.474 18 F N 1.170 120.930 119.950 -0.317 0.000 2.134 18 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 18 F C 2.647 177.933 175.800 -0.857 0.000 1.097 18 F CA 1.619 59.276 58.000 -0.572 0.000 1.264 18 F CB -1.405 37.331 39.000 -0.439 0.000 1.001 18 F HN 0.137 nan 8.300 nan 0.000 0.479 19 E N 0.849 120.482 120.200 -0.946 0.000 2.110 19 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 19 E C 2.330 178.685 176.600 -0.409 0.000 0.988 19 E CA 1.386 57.275 56.400 -0.852 0.000 0.804 19 E CB -0.135 29.237 29.700 -0.546 0.000 0.745 19 E HN 0.389 nan 8.360 nan 0.000 0.458 20 K N -0.309 119.864 120.400 -0.378 0.000 2.020 20 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 20 K C 1.898 178.224 176.600 -0.455 0.000 1.050 20 K CA 1.908 57.978 56.287 -0.362 0.000 0.929 20 K CB -0.320 31.907 32.500 -0.455 0.000 0.714 20 K HN 0.205 nan 8.250 nan 0.000 0.443 21 Y N 0.296 120.423 120.300 -0.289 0.000 2.293 21 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 21 Y C 2.392 178.193 175.900 -0.165 0.000 1.137 21 Y CA 0.994 58.935 58.100 -0.265 0.000 1.202 21 Y CB -0.409 37.859 38.460 -0.321 0.000 0.990 21 Y HN 0.234 nan 8.280 nan 0.000 0.537 22 A N 0.368 123.149 122.820 -0.066 0.000 1.933 22 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 22 A C 2.284 179.858 177.584 -0.017 0.000 1.175 22 A CA 1.527 53.563 52.037 -0.003 0.000 0.628 22 A CB -0.480 18.570 19.000 0.084 0.000 0.814 22 A HN 0.382 nan 8.150 nan 0.000 0.444 23 R N -0.694 119.785 120.500 -0.035 0.000 2.066 23 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 23 R C 2.095 178.406 176.300 0.019 0.000 1.131 23 R CA 1.467 57.592 56.100 0.042 0.000 0.955 23 R CB -0.542 29.853 30.300 0.158 0.000 0.851 23 R HN 0.514 nan 8.270 nan 0.000 0.432 24 L N 0.178 121.333 121.223 -0.113 0.000 2.017 24 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 24 L C 2.716 179.575 176.870 -0.019 0.000 1.073 24 L CA 1.379 56.097 54.840 -0.203 0.000 0.745 24 L CB -0.613 41.153 42.059 -0.489 0.000 0.894 24 L HN 0.248 nan 8.230 nan 0.000 0.432 25 A N 0.337 123.143 122.820 -0.024 0.000 1.908 25 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 25 A C 2.170 179.817 177.584 0.105 0.000 1.181 25 A CA 2.029 54.078 52.037 0.020 0.000 0.627 25 A CB -0.829 18.195 19.000 0.039 0.000 0.818 25 A HN 0.557 nan 8.150 nan 0.000 0.445 26 N N 0.735 119.499 118.700 0.106 0.000 2.094 26 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 26 N C 1.539 177.162 175.510 0.188 0.000 1.023 26 N CA 1.989 55.137 53.050 0.163 0.000 0.857 26 N CB -0.410 38.107 38.487 0.050 0.000 1.013 26 N HN 0.534 nan 8.380 nan 0.000 0.426 27 I N 0.559 121.195 120.570 0.111 0.000 2.614 27 I HA -0.108 4.062 4.170 -0.000 0.000 0.258 27 I C 2.312 178.505 176.117 0.126 0.000 1.189 27 I CA 0.830 62.154 61.300 0.040 0.000 1.462 27 I CB -0.497 37.459 38.000 -0.074 0.000 1.092 27 I HN 0.204 nan 8.210 nan 0.000 0.442 28 G N 0.088 109.005 108.800 0.195 0.000 2.470 28 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 28 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 28 G C 1.239 176.018 174.900 -0.202 0.000 1.121 28 G CA 0.484 45.588 45.100 0.007 0.000 0.766 28 G HN 0.398 nan 8.290 nan 0.000 0.553 29 Y N -0.460 119.846 120.300 0.010 0.000 2.578 29 Y HA 0.092 4.642 4.550 0.000 0.000 0.297 29 Y C 2.221 178.090 175.900 -0.052 0.000 1.176 29 Y CA -0.210 57.880 58.100 -0.017 0.000 1.315 29 Y CB -0.057 38.394 38.460 -0.016 0.000 1.031 29 Y HN 0.173 nan 8.280 nan 0.000 0.524 30 c N -0.589 118.018 118.600 0.011 0.000 2.697 30 c HA 0.267 4.837 4.570 -0.000 0.000 0.267 30 c C 0.834 174.841 174.090 -0.137 0.000 1.278 30 c CA -0.624 55.657 56.329 -0.080 0.000 1.708 30 c CB -1.158 41.262 42.510 -0.150 0.000 1.860 30 c HN -0.022 nan 8.230 nan 0.000 0.589 31 V N 1.749 121.592 119.914 -0.119 0.000 2.407 31 V HA 0.763 4.883 4.120 -0.000 0.000 0.278 31 V C 0.641 176.640 176.094 -0.159 0.000 1.037 31 V CA 0.963 63.172 62.300 -0.152 0.000 0.900 31 V CB 0.588 32.318 31.823 -0.155 0.000 0.983 31 V HN 0.674 nan 8.190 nan 0.000 0.459 32 G N 6.454 115.109 108.800 -0.242 0.000 2.343 32 G HA2 0.058 4.018 3.960 -0.000 0.000 0.465 32 G HA3 0.058 4.018 3.960 -0.000 0.000 0.465 32 G C -3.369 171.321 174.900 -0.351 0.000 1.282 32 G CA -0.913 43.922 45.100 -0.442 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 0.269 33 P C 1.114 178.335 177.300 -0.131 0.000 1.209 33 P CA 1.771 64.743 63.100 -0.213 0.000 0.776 33 P CB 0.894 32.498 31.700 -0.160 0.000 0.876 34 G N 0.263 109.003 108.800 -0.099 0.000 2.205 34 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.261 34 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.261 34 G C 0.308 175.167 174.900 -0.069 0.000 0.980 34 G CA 0.601 45.662 45.100 -0.065 0.000 0.632 34 G HN 0.906 nan 8.290 nan 0.000 0.533 35 T N -0.747 113.743 114.554 -0.106 0.000 2.812 35 T HA 0.670 5.020 4.350 -0.000 0.000 0.294 35 T C -1.607 172.972 174.700 -0.201 0.000 1.159 35 T CA -0.345 61.685 62.100 -0.117 0.000 1.008 35 T CB 1.644 70.462 68.868 -0.083 0.000 1.289 35 T HN 0.230 nan 8.240 nan 0.000 0.514 36 K N 1.729 121.974 120.400 -0.259 0.000 2.527 36 K HA 0.512 4.832 4.320 -0.000 0.000 0.260 36 K C -1.335 174.999 176.600 -0.443 0.000 0.937 36 K CA -0.630 55.377 56.287 -0.467 0.000 0.826 36 K CB 2.215 34.161 32.500 -0.924 0.000 1.359 36 K HN 0.562 nan 8.250 nan 0.000 0.434 37 I N 2.691 122.989 120.570 -0.453 0.000 2.382 37 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 37 I C -0.498 175.398 176.117 -0.370 0.000 1.007 37 I CA -0.749 60.320 61.300 -0.385 0.000 1.142 37 I CB 0.538 38.302 38.000 -0.394 0.000 1.289 37 I HN 0.330 nan 8.210 nan 0.000 0.453 38 F N 5.545 125.424 119.950 -0.119 0.000 2.418 38 F HA 0.268 4.795 4.527 -0.000 0.000 0.341 38 F C 1.063 176.846 175.800 -0.029 0.000 1.120 38 F CA -0.403 57.560 58.000 -0.061 0.000 1.232 38 F CB 0.510 39.480 39.000 -0.051 0.000 1.175 38 F HN 0.267 nan 8.300 nan 0.000 0.569 39 K N 3.900 124.421 120.400 0.201 0.000 2.355 39 K HA 0.084 4.404 4.320 -0.000 0.000 0.270 39 K C -1.505 175.186 176.600 0.152 0.000 1.003 39 K CA -1.038 55.342 56.287 0.155 0.000 0.957 39 K CB 0.461 33.033 32.500 0.121 0.000 0.939 39 K HN 0.322 nan 8.250 nan 0.000 0.482 40 P HA -0.037 nan 4.420 nan 0.000 0.218 40 P C -0.018 177.445 177.300 0.271 0.000 1.152 40 P CA 0.891 64.096 63.100 0.175 0.000 0.826 40 P CB 0.305 32.101 31.700 0.159 0.000 0.790 41 F N 0.351 120.333 119.950 0.052 0.000 3.181 41 F HA 0.323 4.850 4.527 -0.000 0.000 0.418 41 F C -1.518 174.308 175.800 0.044 0.000 1.117 41 F CA -0.784 57.226 58.000 0.017 0.000 1.255 41 F CB -0.056 38.959 39.000 0.024 0.000 2.615 41 F HN -0.273 nan 8.300 nan 0.000 0.640 42 N N 3.121 121.781 118.700 -0.067 0.000 2.346 42 N HA 0.596 5.336 4.740 -0.000 0.000 0.289 42 N C -0.689 174.800 175.510 -0.035 0.000 1.027 42 N CA -0.232 52.803 53.050 -0.025 0.000 0.864 42 N CB 2.133 40.666 38.487 0.077 0.000 1.370 42 N HN 0.519 nan 8.380 nan 0.000 0.481 43 c N 0.235 118.785 118.600 -0.083 0.000 3.809 43 c HA 0.586 5.156 4.570 -0.000 0.000 0.342 43 c C 0.761 174.830 174.090 -0.035 0.000 2.837 43 c CA -0.049 56.237 56.329 -0.071 0.000 1.561 43 c CB -0.941 41.430 42.510 -0.232 0.000 3.062 43 c HN 0.989 nan 8.230 nan 0.000 0.382 44 G N 2.355 111.153 108.800 -0.004 0.000 2.508 44 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 44 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 44 G C 0.448 175.359 174.900 0.018 0.000 1.287 44 G CA 0.263 45.367 45.100 0.006 0.000 0.916 44 G HN 1.629 nan 8.290 nan 0.000 0.574 45 L N -1.730 119.517 121.223 0.039 0.000 2.131 45 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 45 L C 2.478 179.452 176.870 0.173 0.000 1.092 45 L CA 2.461 57.347 54.840 0.076 0.000 0.759 45 L CB -0.519 41.589 42.059 0.080 0.000 0.903 45 L HN 0.527 nan 8.230 nan 0.000 0.435 46 Q N 0.389 120.282 119.800 0.155 0.000 2.096 46 Q HA -0.080 4.260 4.340 -0.000 0.000 0.197 46 Q C 2.475 178.683 176.000 0.347 0.000 0.964 46 Q CA 1.836 57.785 55.803 0.243 0.000 0.838 46 Q CB -0.781 28.037 28.738 0.135 0.000 0.906 46 Q HN 0.649 nan 8.270 nan 0.000 0.444 47 c N 0.998 119.679 118.600 0.136 0.000 2.419 47 c HA -0.003 4.567 4.570 -0.000 0.000 0.281 47 c C 2.691 176.957 174.090 0.295 0.000 1.336 47 c CA 0.489 56.891 56.329 0.121 0.000 1.770 47 c CB -1.188 41.101 42.510 -0.368 0.000 1.929 47 c HN 0.532 nan 8.230 nan 0.000 0.509 48 A N -0.504 122.406 122.820 0.150 0.000 2.125 48 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 48 A C 1.709 179.260 177.584 -0.055 0.000 1.156 48 A CA 1.113 53.172 52.037 0.037 0.000 0.671 48 A CB -0.788 18.171 19.000 -0.069 0.000 0.794 48 A HN 0.791 nan 8.150 nan 0.000 0.459 49 H N -2.352 116.703 119.070 -0.026 0.000 2.553 49 H HA 0.086 4.642 4.556 -0.000 0.000 0.269 49 H C -0.695 174.247 175.328 -0.642 0.000 1.011 49 H CA 0.501 56.344 56.048 -0.342 0.000 1.150 49 H CB -0.058 29.387 29.762 -0.529 0.000 1.339 49 H HN 0.497 nan 8.280 nan 0.000 0.604 50 F N 2.197 122.264 119.950 0.195 0.000 2.531 50 F HA 0.264 4.791 4.527 -0.000 0.000 0.333 50 F C -2.053 173.836 175.800 0.147 0.000 1.292 50 F CA -2.467 55.647 58.000 0.189 0.000 1.184 50 F CB 0.949 40.135 39.000 0.309 0.000 1.426 50 F HN -0.049 nan 8.300 nan 0.000 0.559 51 P HA 0.011 nan 4.420 nan 0.000 0.269 51 P C 0.272 177.652 177.300 0.132 0.000 1.209 51 P CA 0.251 63.424 63.100 0.122 0.000 0.776 51 P CB 0.837 32.568 31.700 0.052 0.000 0.876 52 N N -0.237 118.540 118.700 0.127 0.000 2.776 52 N HA -0.114 4.626 4.740 -0.000 0.000 0.250 52 N C -1.146 174.451 175.510 0.144 0.000 1.112 52 N CA 0.541 53.675 53.050 0.141 0.000 0.733 52 N CB -1.393 37.169 38.487 0.124 0.000 1.097 52 N HN 0.172 nan 8.380 nan 0.000 0.558 53 V N 0.838 120.810 119.914 0.097 0.000 2.459 53 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 53 V C 0.249 176.324 176.094 -0.032 0.000 1.029 53 V CA -0.609 61.639 62.300 -0.087 0.000 0.874 53 V CB 1.952 33.569 31.823 -0.343 0.000 0.985 53 V HN 0.081 nan 8.190 nan 0.000 0.438 54 E N 3.532 123.691 120.200 -0.068 0.000 2.171 54 E HA 0.435 4.785 4.350 -0.000 0.000 0.271 54 E C -0.950 175.647 176.600 -0.005 0.000 0.916 54 E CA -0.999 55.423 56.400 0.037 0.000 0.774 54 E CB 2.540 32.312 29.700 0.119 0.000 1.128 54 E HN 0.478 nan 8.360 nan 0.000 0.403 55 L N 4.365 125.656 121.223 0.112 0.000 2.462 55 L HA 0.002 4.342 4.340 -0.000 0.000 0.272 55 L C 0.277 177.213 176.870 0.110 0.000 1.166 55 L CA 0.441 55.366 54.840 0.142 0.000 0.880 55 L CB 0.233 42.398 42.059 0.176 0.000 1.142 55 L HN 0.676 nan 8.230 nan 0.000 0.473 56 I N 2.270 122.909 120.570 0.115 0.000 2.512 56 I HA 0.248 4.418 4.170 -0.000 0.000 0.247 56 I C 0.440 176.622 176.117 0.108 0.000 1.094 56 I CA 0.667 62.030 61.300 0.105 0.000 1.427 56 I CB -0.781 37.277 38.000 0.096 0.000 1.149 56 I HN 0.662 nan 8.210 nan 0.000 0.438 57 E N 0.310 120.593 120.200 0.139 0.000 2.354 57 E HA 0.360 4.710 4.350 -0.000 0.000 0.283 57 E C -1.262 175.447 176.600 0.182 0.000 0.938 57 E CA -0.325 56.160 56.400 0.141 0.000 0.777 57 E CB 1.744 31.530 29.700 0.144 0.000 1.222 57 E HN 0.137 nan 8.360 nan 0.000 0.423 58 E N 2.271 122.546 120.200 0.124 0.000 2.232 58 E HA 0.680 5.030 4.350 -0.000 0.000 0.265 58 E C -0.592 176.098 176.600 0.150 0.000 1.001 58 E CA -0.900 55.540 56.400 0.065 0.000 0.870 58 E CB 1.268 30.948 29.700 -0.033 0.000 1.175 58 E HN 0.395 nan 8.360 nan 0.000 0.407 59 F N -0.942 119.043 119.950 0.058 0.000 2.613 59 F HA 0.669 5.196 4.527 0.000 0.000 0.310 59 F C -0.959 174.907 175.800 0.111 0.000 1.085 59 F CA -1.087 56.946 58.000 0.055 0.000 0.945 59 F CB 1.493 40.500 39.000 0.012 0.000 1.298 59 F HN 0.508 nan 8.300 nan 0.000 0.455 60 H N 0.307 119.478 119.070 0.167 0.000 3.154 60 H HA 0.423 4.979 4.556 -0.000 0.000 0.330 60 H C -2.545 172.837 175.328 0.089 0.000 1.033 60 H CA -0.492 55.588 56.048 0.053 0.000 1.393 60 H CB 1.472 31.216 29.762 -0.030 0.000 1.951 60 H HN 0.834 nan 8.280 nan 0.000 0.466 61 D N 6.091 126.298 120.400 -0.323 0.000 2.686 61 D HA 0.243 4.883 4.640 -0.000 0.000 0.249 61 D C -2.347 173.762 176.300 -0.320 0.000 1.260 61 D CA -2.222 51.639 54.000 -0.231 0.000 0.910 61 D CB 2.857 43.645 40.800 -0.019 0.000 1.323 61 D HN 0.390 nan 8.370 nan 0.000 0.561 62 P HA 0.122 nan 4.420 nan 0.000 0.259 62 P C 1.249 178.658 177.300 0.182 0.000 1.233 62 P CA -0.044 62.964 63.100 -0.153 0.000 0.827 62 P CB 0.892 32.501 31.700 -0.151 0.000 1.154 63 R N -0.214 120.342 120.500 0.094 0.000 2.159 63 R HA -0.095 4.245 4.340 -0.000 0.000 0.252 63 R C 0.907 177.281 176.300 0.124 0.000 1.144 63 R CA 1.238 57.401 56.100 0.106 0.000 0.961 63 R CB -0.607 29.735 30.300 0.070 0.000 0.877 63 R HN 0.274 nan 8.270 nan 0.000 0.444 64 L N -1.223 120.085 121.223 0.143 0.000 2.323 64 L HA 0.211 4.551 4.340 -0.000 0.000 0.265 64 L C 0.861 177.762 176.870 0.051 0.000 1.012 64 L CA -0.765 54.128 54.840 0.090 0.000 0.820 64 L CB 1.232 43.365 42.059 0.124 0.000 1.334 64 L HN -0.139 nan 8.230 nan 0.000 0.427 65 I N 0.531 121.030 120.570 -0.119 0.000 2.361 65 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 65 I C 1.420 177.423 176.117 -0.189 0.000 1.133 65 I CA 1.883 62.998 61.300 -0.307 0.000 1.413 65 I CB -0.139 37.624 38.000 -0.395 0.000 1.073 65 I HN 0.451 nan 8.210 nan 0.000 0.424 66 F N 0.217 120.212 119.950 0.074 0.000 2.660 66 F HA 0.188 4.715 4.527 -0.000 0.000 0.302 66 F C 0.843 176.733 175.800 0.149 0.000 1.103 66 F CA -0.513 57.562 58.000 0.125 0.000 1.340 66 F CB -0.439 38.627 39.000 0.110 0.000 1.048 66 F HN -0.058 nan 8.300 nan 0.000 0.551 67 D N 0.113 120.676 120.400 0.273 0.000 2.383 67 D HA 0.358 4.998 4.640 -0.000 0.000 0.248 67 D C 0.037 176.437 176.300 0.167 0.000 1.170 67 D CA 0.158 54.280 54.000 0.204 0.000 0.977 67 D CB 1.730 42.613 40.800 0.139 0.000 1.120 67 D HN -0.050 nan 8.370 nan 0.000 0.481 68 V N -2.328 117.675 119.914 0.148 0.000 2.960 68 V HA 0.874 4.994 4.120 -0.000 0.000 0.315 68 V C -0.217 175.966 176.094 0.149 0.000 1.087 68 V CA -0.579 61.818 62.300 0.161 0.000 0.982 68 V CB 1.988 33.954 31.823 0.239 0.000 1.039 68 V HN 0.448 nan 8.190 nan 0.000 0.437 69 S N 0.169 115.897 115.700 0.047 0.000 2.667 69 S HA 1.057 5.527 4.470 -0.000 0.000 0.292 69 S C 0.056 174.336 174.600 -0.533 0.000 1.126 69 S CA -0.056 58.057 58.200 -0.144 0.000 0.881 69 S CB 1.700 64.872 63.200 -0.047 0.000 1.132 69 S HN 1.919 nan 8.310 nan 0.000 0.492 70 G N 0.015 108.090 108.800 -1.208 0.000 2.333 70 G HA2 0.471 4.431 3.960 -0.000 0.000 0.288 70 G HA3 0.471 4.431 3.960 -0.000 0.000 0.288 70 G C -2.333 171.881 174.900 -1.143 0.000 1.286 70 G CA -0.472 43.962 45.100 -1.110 0.000 0.865 70 G HN 1.102 nan 8.290 nan 0.000 0.506 71 Y N -1.886 118.105 120.300 -0.514 0.000 2.625 71 Y HA 0.866 5.416 4.550 -0.000 0.000 0.338 71 Y C -1.459 174.494 175.900 0.088 0.000 1.123 71 Y CA -1.715 56.297 58.100 -0.147 0.000 1.046 71 Y CB 1.868 40.278 38.460 -0.084 0.000 1.299 71 Y HN 0.967 nan 8.280 nan 0.000 0.464 72 L N 2.493 123.896 121.223 0.299 0.000 2.362 72 L HA 1.002 5.342 4.340 -0.000 0.000 0.275 72 L C -1.092 175.925 176.870 0.246 0.000 0.998 72 L CA -0.686 54.268 54.840 0.190 0.000 0.820 72 L CB 1.408 43.551 42.059 0.140 0.000 1.270 72 L HN 1.110 nan 8.230 nan 0.000 0.415 73 A N 3.998 126.920 122.820 0.170 0.000 2.587 73 A HA 0.847 5.167 4.320 -0.000 0.000 0.293 73 A C -1.796 175.691 177.584 -0.163 0.000 1.087 73 A CA -0.587 51.479 52.037 0.048 0.000 0.692 73 A CB 1.897 20.926 19.000 0.049 0.000 1.291 73 A HN 0.475 nan 8.150 nan 0.000 0.407 74 V N 1.766 121.502 119.914 -0.296 0.000 2.448 74 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 74 V C -0.984 174.728 176.094 -0.636 0.000 1.025 74 V CA -0.486 61.505 62.300 -0.514 0.000 0.859 74 V CB 1.793 33.232 31.823 -0.640 0.000 0.988 74 V HN 0.884 nan 8.190 nan 0.000 0.431 75 D N 2.792 122.763 120.400 -0.716 0.000 2.412 75 D HA 0.251 4.891 4.640 -0.000 0.000 0.224 75 D C 0.832 176.842 176.300 -0.484 0.000 1.093 75 D CA -0.259 53.426 54.000 -0.526 0.000 0.850 75 D CB 0.764 41.262 40.800 -0.503 0.000 1.046 75 D HN 0.580 nan 8.370 nan 0.000 0.507 76 H N 2.348 121.339 119.070 -0.132 0.000 2.529 76 H HA 0.049 4.605 4.556 -0.000 0.000 0.277 76 H C 1.499 176.756 175.328 -0.119 0.000 0.999 76 H CA 0.879 56.876 56.048 -0.085 0.000 1.256 76 H CB 0.450 30.224 29.762 0.019 0.000 1.402 76 H HN 0.514 nan 8.280 nan 0.000 0.566 77 A N 0.865 123.684 122.820 -0.001 0.000 1.930 77 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 77 A C 2.468 180.012 177.584 -0.066 0.000 1.176 77 A CA 1.502 53.534 52.037 -0.009 0.000 0.632 77 A CB -0.226 18.791 19.000 0.027 0.000 0.819 77 A HN 0.427 nan 8.150 nan 0.000 0.445 78 S N -1.706 113.928 115.700 -0.110 0.000 2.535 78 S HA 0.193 4.663 4.470 -0.000 0.000 0.214 78 S C 0.487 174.927 174.600 -0.267 0.000 0.980 78 S CA 0.426 58.560 58.200 -0.109 0.000 0.907 78 S CB -0.246 62.960 63.200 0.010 0.000 0.790 78 S HN 0.441 nan 8.310 nan 0.000 0.510 79 K N 0.825 120.898 120.400 -0.544 0.000 3.239 79 K HA -0.156 4.164 4.320 -0.000 0.000 0.270 79 K C -0.784 175.273 176.600 -0.905 0.000 1.049 79 K CA 0.517 56.106 56.287 -1.164 0.000 0.769 79 K CB -1.760 30.298 32.500 -0.737 0.000 1.305 79 K HN 0.659 nan 8.250 nan 0.000 0.469 80 Q N -0.188 119.194 119.800 -0.697 0.000 2.456 80 Q HA 0.614 4.954 4.340 -0.000 0.000 0.283 80 Q C -0.590 175.191 176.000 -0.365 0.000 1.084 80 Q CA -1.013 54.575 55.803 -0.359 0.000 0.801 80 Q CB 2.169 30.715 28.738 -0.321 0.000 1.434 80 Q HN 0.213 nan 8.270 nan 0.000 0.419 81 I N 1.835 122.289 120.570 -0.193 0.000 2.378 81 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 81 I C -1.290 174.742 176.117 -0.142 0.000 0.992 81 I CA -0.733 60.448 61.300 -0.198 0.000 1.154 81 I CB 0.726 38.713 38.000 -0.021 0.000 1.315 81 I HN 0.445 nan 8.210 nan 0.000 0.448 82 Y N 6.389 126.665 120.300 -0.039 0.000 2.331 82 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 82 Y C -0.326 175.504 175.900 -0.117 0.000 0.992 82 Y CA -1.238 56.828 58.100 -0.057 0.000 1.121 82 Y CB 1.385 39.796 38.460 -0.083 0.000 1.184 82 Y HN 0.318 nan 8.280 nan 0.000 0.469 83 L N 4.738 125.973 121.223 0.020 0.000 2.298 83 L HA 0.745 5.085 4.340 -0.000 0.000 0.284 83 L C -1.305 175.432 176.870 -0.222 0.000 1.013 83 L CA -0.657 54.100 54.840 -0.138 0.000 0.824 83 L CB 1.086 43.013 42.059 -0.221 0.000 1.221 83 L HN 0.381 nan 8.230 nan 0.000 0.418 84 V N 6.714 126.361 119.914 -0.445 0.000 2.495 84 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 84 V C -0.053 175.832 176.094 -0.349 0.000 1.031 84 V CA -0.396 61.602 62.300 -0.504 0.000 0.871 84 V CB 1.715 32.910 31.823 -1.047 0.000 0.988 84 V HN 0.649 nan 8.190 nan 0.000 0.432 85 I N 5.408 125.869 120.570 -0.181 0.000 2.608 85 I HA 0.775 4.945 4.170 -0.000 0.000 0.295 85 I C -0.200 175.844 176.117 -0.122 0.000 1.049 85 I CA -0.733 60.525 61.300 -0.071 0.000 1.063 85 I CB 2.275 40.308 38.000 0.056 0.000 1.248 85 I HN 0.763 nan 8.210 nan 0.000 0.424 86 R N 2.959 123.366 120.500 -0.156 0.000 2.831 86 R HA 0.806 5.146 4.340 -0.000 0.000 0.266 86 R C -0.397 175.874 176.300 -0.048 0.000 1.051 86 R CA -1.049 54.946 56.100 -0.175 0.000 0.943 86 R CB 0.678 30.630 30.300 -0.580 0.000 1.228 86 R HN 0.602 nan 8.270 nan 0.000 0.467 87 G N -0.184 108.633 108.800 0.030 0.000 2.442 87 G HA2 0.233 4.193 3.960 -0.000 0.000 0.249 87 G HA3 0.233 4.193 3.960 -0.000 0.000 0.249 87 G C 0.055 174.989 174.900 0.057 0.000 1.263 87 G CA -0.413 44.745 45.100 0.096 0.000 0.846 87 G HN 0.597 nan 8.290 nan 0.000 0.555 88 T N 1.491 116.065 114.554 0.033 0.000 2.857 88 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 88 T C 1.033 175.661 174.700 -0.119 0.000 1.048 88 T CA 0.786 62.842 62.100 -0.074 0.000 1.139 88 T CB -0.186 68.536 68.868 -0.243 0.000 0.874 88 T HN 0.534 nan 8.240 nan 0.000 0.455 89 H N 2.052 121.147 119.070 0.042 0.000 2.615 89 H HA 0.273 4.829 4.556 -0.000 0.000 0.363 89 H C 0.834 176.206 175.328 0.073 0.000 1.148 89 H CA -0.200 55.873 56.048 0.042 0.000 1.401 89 H CB 0.580 30.338 29.762 -0.006 0.000 1.461 89 H HN 0.320 nan 8.280 nan 0.000 0.588 90 S N 2.062 117.863 115.700 0.169 0.000 2.571 90 S HA -0.083 4.387 4.470 -0.000 0.000 0.298 90 S C 1.644 176.327 174.600 0.138 0.000 1.280 90 S CA -0.425 57.858 58.200 0.137 0.000 1.052 90 S CB 0.263 63.526 63.200 0.105 0.000 0.799 90 S HN 0.552 nan 8.310 nan 0.000 0.501 91 L N 2.101 123.413 121.223 0.149 0.000 2.042 91 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 91 L C 2.730 179.658 176.870 0.098 0.000 1.076 91 L CA 1.982 56.917 54.840 0.158 0.000 0.749 91 L CB -0.796 41.391 42.059 0.214 0.000 0.893 91 L HN 0.726 nan 8.230 nan 0.000 0.432 92 E N 0.112 120.358 120.200 0.077 0.000 2.097 92 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 92 E C 1.821 178.431 176.600 0.015 0.000 1.000 92 E CA 1.580 58.004 56.400 0.040 0.000 0.804 92 E CB -0.324 29.398 29.700 0.036 0.000 0.740 92 E HN 0.441 nan 8.360 nan 0.000 0.454 93 D N 0.059 120.472 120.400 0.022 0.000 2.097 93 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 93 D C 2.092 178.354 176.300 -0.063 0.000 0.989 93 D CA 1.047 55.037 54.000 -0.017 0.000 0.827 93 D CB -0.248 40.550 40.800 -0.002 0.000 0.966 93 D HN 0.060 nan 8.370 nan 0.000 0.456 94 V N 1.081 120.969 119.914 -0.043 0.000 2.358 94 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 94 V C 2.408 178.443 176.094 -0.098 0.000 1.047 94 V CA 1.058 63.291 62.300 -0.112 0.000 1.035 94 V CB -0.293 31.506 31.823 -0.040 0.000 0.658 94 V HN 0.073 nan 8.190 nan 0.000 0.452 95 I N 0.148 120.690 120.570 -0.045 0.000 2.315 95 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 95 I C 2.509 178.590 176.117 -0.060 0.000 1.117 95 I CA 1.654 62.921 61.300 -0.055 0.000 1.404 95 I CB -0.976 36.977 38.000 -0.078 0.000 1.071 95 I HN 0.254 nan 8.210 nan 0.000 0.419 96 T N 0.283 114.803 114.554 -0.056 0.000 2.607 96 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 96 T C 1.564 176.225 174.700 -0.066 0.000 1.049 96 T CA 2.020 64.088 62.100 -0.053 0.000 1.162 96 T CB -0.441 68.401 68.868 -0.044 0.000 0.863 96 T HN 0.293 nan 8.240 nan 0.000 0.424 97 D N 0.666 121.009 120.400 -0.095 0.000 2.123 97 D HA -0.037 4.603 4.640 -0.000 0.000 0.196 97 D C 2.016 178.277 176.300 -0.065 0.000 0.992 97 D CA 0.738 54.676 54.000 -0.104 0.000 0.833 97 D CB -0.407 40.266 40.800 -0.212 0.000 0.954 97 D HN 0.350 nan 8.370 nan 0.000 0.455 98 I N 0.433 120.965 120.570 -0.063 0.000 2.127 98 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 98 I C 2.360 178.420 176.117 -0.094 0.000 1.075 98 I CA 1.159 62.449 61.300 -0.017 0.000 1.334 98 I CB -0.145 37.903 38.000 0.081 0.000 1.040 98 I HN -0.044 nan 8.210 nan 0.000 0.405 99 R N -0.160 120.293 120.500 -0.079 0.000 2.139 99 R HA -0.115 4.225 4.340 -0.000 0.000 0.243 99 R C 1.184 177.429 176.300 -0.092 0.000 1.145 99 R CA 0.845 56.891 56.100 -0.089 0.000 0.976 99 R CB -0.464 29.798 30.300 -0.064 0.000 0.866 99 R HN 0.211 nan 8.270 nan 0.000 0.449 106 T N 0.519 114.975 114.554 -0.163 0.000 2.902 106 T HA 0.287 4.637 4.350 -0.000 0.000 0.283 106 T C 0.081 174.735 174.700 -0.076 0.000 1.009 106 T CA -0.498 61.532 62.100 -0.117 0.000 1.051 106 T CB 1.819 70.613 68.868 -0.123 0.000 0.999 106 T HN 0.361 nan 8.240 nan 0.000 0.474 107 N N 1.217 119.880 118.700 -0.063 0.000 2.407 107 N HA -0.034 4.706 4.740 -0.000 0.000 0.250 107 N C 0.539 176.055 175.510 0.009 0.000 1.236 107 N CA 0.018 53.043 53.050 -0.042 0.000 0.879 107 N CB 0.308 38.754 38.487 -0.068 0.000 1.088 107 N HN 0.545 nan 8.380 nan 0.000 0.450 108 F N 3.054 122.922 119.950 -0.136 0.000 2.293 108 F HA -0.114 4.413 4.527 0.000 0.000 0.300 108 F C 1.756 177.484 175.800 -0.122 0.000 1.086 108 F CA 1.102 59.029 58.000 -0.121 0.000 1.375 108 F CB -0.256 38.706 39.000 -0.063 0.000 1.045 108 F HN 0.634 nan 8.300 nan 0.000 0.516 109 D N -0.140 120.147 120.400 -0.189 0.000 2.392 109 D HA -0.170 4.470 4.640 -0.000 0.000 0.228 109 D C 1.557 177.722 176.300 -0.225 0.000 1.003 109 D CA 0.781 54.623 54.000 -0.263 0.000 0.917 109 D CB -0.850 39.836 40.800 -0.190 0.000 0.890 109 D HN 0.326 nan 8.370 nan 0.000 0.532 110 L N -0.013 121.106 121.223 -0.174 0.000 2.610 110 L HA 0.285 4.625 4.340 -0.000 0.000 0.232 110 L C 1.316 178.105 176.870 -0.136 0.000 1.149 110 L CA 0.180 54.941 54.840 -0.131 0.000 0.872 110 L CB -0.489 41.520 42.059 -0.084 0.000 0.992 110 L HN 0.123 nan 8.230 nan 0.000 0.447 111 A N -0.224 122.458 122.820 -0.230 0.000 2.286 111 A HA 0.711 5.031 4.320 -0.000 0.000 0.286 111 A C 0.561 178.062 177.584 -0.139 0.000 1.097 111 A CA -0.204 51.750 52.037 -0.139 0.000 0.821 111 A CB 0.232 19.063 19.000 -0.283 0.000 1.076 111 A HN 0.190 nan 8.150 nan 0.000 0.490 112 A N 1.008 123.812 122.820 -0.026 0.000 2.587 112 A HA 0.306 4.626 4.320 -0.000 0.000 0.235 112 A C 1.028 178.341 177.584 -0.451 0.000 1.044 112 A CA 0.990 52.852 52.037 -0.292 0.000 0.754 112 A CB -0.680 18.034 19.000 -0.476 0.000 0.968 112 A HN 1.702 nan 8.150 nan 0.000 0.509 113 N N -1.295 117.110 118.700 -0.492 0.000 2.815 113 N HA -0.147 4.593 4.740 -0.000 0.000 0.247 113 N C -0.340 175.011 175.510 -0.263 0.000 1.030 113 N CA 1.608 54.424 53.050 -0.389 0.000 0.881 113 N CB -1.036 37.152 38.487 -0.499 0.000 1.134 113 N HN 0.571 nan 8.380 nan 0.000 0.582 114 I N 0.363 120.755 120.570 -0.297 0.000 2.392 114 I HA 0.304 4.474 4.170 -0.000 0.000 0.295 114 I C 0.640 176.624 176.117 -0.222 0.000 0.985 114 I CA -0.377 60.737 61.300 -0.309 0.000 1.221 114 I CB 1.620 39.288 38.000 -0.554 0.000 1.366 114 I HN -0.080 nan 8.210 nan 0.000 0.467 115 S N 2.841 118.446 115.700 -0.157 0.000 2.578 115 S HA 0.172 4.642 4.470 -0.000 0.000 0.283 115 S C 1.144 175.675 174.600 -0.116 0.000 1.195 115 S CA -0.370 57.761 58.200 -0.115 0.000 1.050 115 S CB 1.674 64.829 63.200 -0.074 0.000 1.012 115 S HN 0.713 nan 8.310 nan 0.000 0.511 116 S N 1.217 116.856 115.700 -0.101 0.000 2.447 116 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 116 S C 2.047 176.594 174.600 -0.088 0.000 1.006 116 S CA 1.687 59.827 58.200 -0.101 0.000 0.957 116 S CB -0.250 62.899 63.200 -0.086 0.000 0.773 116 S HN 0.833 nan 8.310 nan 0.000 0.507 117 T N 0.134 114.649 114.554 -0.065 0.000 3.055 117 T HA 0.231 4.581 4.350 -0.000 0.000 0.265 117 T C 1.638 176.322 174.700 -0.027 0.000 1.111 117 T CA 1.158 63.231 62.100 -0.044 0.000 1.118 117 T CB -0.329 68.521 68.868 -0.030 0.000 0.909 117 T HN 0.390 nan 8.240 nan 0.000 0.501 118 A N 1.081 123.885 122.820 -0.028 0.000 1.898 118 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 118 A C 1.711 179.332 177.584 0.062 0.000 1.183 118 A CA 1.319 53.384 52.037 0.047 0.000 0.622 118 A CB -0.847 18.175 19.000 0.038 0.000 0.824 118 A HN 0.660 nan 8.150 nan 0.000 0.444 119 T N -1.985 112.466 114.554 -0.172 0.000 2.934 119 T HA 0.431 4.781 4.350 -0.000 0.000 0.283 119 T C 0.413 174.784 174.700 -0.549 0.000 1.005 119 T CA -0.382 61.354 62.100 -0.607 0.000 1.041 119 T CB 0.703 69.264 68.868 -0.512 0.000 1.042 119 T HN 0.868 nan 8.240 nan 0.000 0.505 120 C N 1.193 119.973 119.300 -0.868 0.000 2.649 120 C HA 0.650 5.110 4.460 -0.000 0.000 0.377 120 C C 1.988 176.818 174.990 -0.267 0.000 1.321 120 C CA 0.410 59.156 59.018 -0.452 0.000 2.368 120 C CB -0.900 26.590 27.740 -0.416 0.000 2.597 120 C HN 1.039 nan 8.230 nan 0.000 0.678 121 D N 0.224 120.534 120.400 -0.150 0.000 2.117 121 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 121 D C 1.264 177.510 176.300 -0.089 0.000 0.987 121 D CA 1.711 55.648 54.000 -0.104 0.000 0.829 121 D CB -0.446 40.314 40.800 -0.067 0.000 0.961 121 D HN 0.864 nan 8.370 nan 0.000 0.460 122 D N -1.233 119.122 120.400 -0.074 0.000 2.460 122 D HA 0.124 4.764 4.640 -0.000 0.000 0.229 122 D C -0.601 175.681 176.300 -0.031 0.000 1.170 122 D CA -0.371 53.602 54.000 -0.045 0.000 0.827 122 D CB -0.789 40.000 40.800 -0.019 0.000 0.973 122 D HN 0.363 nan 8.370 nan 0.000 0.496 123 C N 2.089 121.346 119.300 -0.072 0.000 2.262 123 C HA 0.333 4.793 4.460 -0.000 0.000 0.413 123 C C 0.245 175.247 174.990 0.020 0.000 1.019 123 C CA -0.784 58.231 59.018 -0.005 0.000 1.320 123 C CB -1.947 25.661 27.740 -0.220 0.000 1.657 123 C HN 0.284 nan 8.230 nan 0.000 0.510 124 L N 2.620 123.841 121.223 -0.004 0.000 2.334 124 L HA 0.892 5.232 4.340 -0.000 0.000 0.272 124 L C -0.286 176.452 176.870 -0.221 0.000 1.020 124 L CA -0.572 54.212 54.840 -0.093 0.000 0.812 124 L CB 1.244 43.240 42.059 -0.105 0.000 1.264 124 L HN 0.066 nan 8.230 nan 0.000 0.439 125 V N 0.068 119.843 119.914 -0.232 0.000 2.851 125 V HA 0.269 4.389 4.120 -0.000 0.000 0.307 125 V C -0.337 175.707 176.094 -0.083 0.000 1.129 125 V CA -0.719 61.412 62.300 -0.282 0.000 0.932 125 V CB 2.033 33.619 31.823 -0.395 0.000 1.024 125 V HN 0.709 nan 8.190 nan 0.000 0.426 126 H N 4.273 123.343 119.070 0.001 0.000 2.836 126 H HA 0.057 4.613 4.556 0.000 0.000 0.368 126 H C 1.045 176.268 175.328 -0.175 0.000 1.164 126 H CA 1.019 57.031 56.048 -0.060 0.000 1.425 126 H CB 1.160 30.892 29.762 -0.050 0.000 1.414 126 H HN 0.891 nan 8.280 nan 0.000 0.614 127 N N 2.513 120.735 118.700 -0.797 0.000 2.354 127 N HA -0.079 4.661 4.740 -0.000 0.000 0.179 127 N C 1.725 176.958 175.510 -0.463 0.000 1.021 127 N CA 0.905 53.642 53.050 -0.523 0.000 0.887 127 N CB -0.384 37.790 38.487 -0.523 0.000 0.974 127 N HN 0.645 nan 8.380 nan 0.000 0.437 128 G N 0.329 108.738 108.800 -0.651 0.000 2.402 128 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 128 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 128 G C 1.013 175.412 174.900 -0.835 0.000 1.162 128 G CA 0.362 44.660 45.100 -1.337 0.000 0.777 128 G HN 0.229 nan 8.290 nan 0.000 0.539 129 F N 0.887 120.653 119.950 -0.307 0.000 2.234 129 F HA 0.190 4.717 4.527 -0.000 0.000 0.299 129 F C 2.543 178.379 175.800 0.059 0.000 1.087 129 F CA -0.308 57.679 58.000 -0.021 0.000 1.340 129 F CB -0.490 38.526 39.000 0.026 0.000 1.031 129 F HN 0.086 nan 8.300 nan 0.000 0.500 130 I N -0.367 120.303 120.570 0.167 0.000 2.226 130 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 130 I C 2.550 178.805 176.117 0.229 0.000 1.100 130 I CA 1.252 62.690 61.300 0.231 0.000 1.374 130 I CB -0.426 37.650 38.000 0.127 0.000 1.057 130 I HN 0.111 nan 8.210 nan 0.000 0.413 131 Q N 1.474 121.325 119.800 0.084 0.000 2.096 131 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 131 Q C 2.267 178.387 176.000 0.200 0.000 0.982 131 Q CA 2.716 58.582 55.803 0.105 0.000 0.850 131 Q CB -0.339 28.424 28.738 0.042 0.000 0.901 131 Q HN 0.582 nan 8.270 nan 0.000 0.422 132 S N -0.911 114.957 115.700 0.280 0.000 2.383 132 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 132 S C 1.967 176.748 174.600 0.300 0.000 1.026 132 S CA 0.998 59.393 58.200 0.325 0.000 0.981 132 S CB -0.991 62.458 63.200 0.415 0.000 0.818 132 S HN 0.604 nan 8.310 nan 0.000 0.472 133 Y N 3.128 123.588 120.300 0.266 0.000 2.114 133 Y HA -0.085 4.465 4.550 -0.000 0.000 0.284 133 Y C 2.132 178.201 175.900 0.281 0.000 1.143 133 Y CA 1.806 60.089 58.100 0.306 0.000 1.135 133 Y CB -1.060 37.597 38.460 0.329 0.000 0.980 133 Y HN 0.201 nan 8.280 nan 0.000 0.499 134 N N 0.741 119.446 118.700 0.008 0.000 2.061 134 N HA -0.250 4.490 4.740 -0.000 0.000 0.193 134 N C 1.643 177.130 175.510 -0.038 0.000 1.030 134 N CA 1.721 54.723 53.050 -0.080 0.000 0.856 134 N CB -0.643 37.891 38.487 0.077 0.000 1.023 134 N HN 0.481 nan 8.380 nan 0.000 0.424 135 N N -0.697 118.020 118.700 0.028 0.000 2.223 135 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 135 N C 1.280 176.760 175.510 -0.050 0.000 1.016 135 N CA 1.389 54.455 53.050 0.027 0.000 0.863 135 N CB -0.300 38.241 38.487 0.091 0.000 0.983 135 N HN 0.182 nan 8.380 nan 0.000 0.429 136 T N -0.762 113.761 114.554 -0.051 0.000 2.643 136 T HA -0.173 4.177 4.350 -0.000 0.000 0.264 136 T C 1.511 176.081 174.700 -0.217 0.000 1.045 136 T CA 1.487 63.483 62.100 -0.173 0.000 1.155 136 T CB -0.743 68.150 68.868 0.042 0.000 0.863 136 T HN 0.363 nan 8.240 nan 0.000 0.420 137 Y N 2.881 123.062 120.300 -0.197 0.000 2.128 137 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 137 Y C 2.197 178.017 175.900 -0.133 0.000 1.154 137 Y CA 1.492 59.521 58.100 -0.119 0.000 1.149 137 Y CB -0.508 37.703 38.460 -0.415 0.000 0.976 137 Y HN 0.128 nan 8.280 nan 0.000 0.505 138 N N 0.280 118.929 118.700 -0.085 0.000 2.364 138 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 138 N C 1.480 176.864 175.510 -0.209 0.000 1.022 138 N CA 1.623 54.595 53.050 -0.130 0.000 0.883 138 N CB -0.285 38.202 38.487 0.000 0.000 0.965 138 N HN 0.645 nan 8.380 nan 0.000 0.438 139 Q N -1.027 118.602 119.800 -0.286 0.000 2.339 139 Q HA 0.171 4.511 4.340 -0.000 0.000 0.205 139 Q C 0.877 176.652 176.000 -0.374 0.000 0.925 139 Q CA 0.476 56.108 55.803 -0.285 0.000 0.898 139 Q CB 0.640 29.194 28.738 -0.306 0.000 1.013 139 Q HN 0.190 nan 8.270 nan 0.000 0.504 140 I N -1.530 118.736 120.570 -0.508 0.000 4.730 140 I HA 0.172 4.342 4.170 -0.000 0.000 0.332 140 I C 1.579 177.504 176.117 -0.321 0.000 1.299 140 I CA 0.282 61.326 61.300 -0.428 0.000 1.294 140 I CB 0.517 38.133 38.000 -0.640 0.000 1.317 140 I HN 0.056 nan 8.210 nan 0.000 0.457 141 G N 2.219 110.743 108.800 -0.460 0.000 2.529 141 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 141 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 141 G C -0.619 174.133 174.900 -0.247 0.000 1.177 141 G CA 1.310 46.139 45.100 -0.452 0.000 0.773 141 G HN 0.264 nan 8.290 nan 0.000 0.573 142 P HA -0.003 nan 4.420 nan 0.000 0.216 142 P C 1.754 179.018 177.300 -0.061 0.000 1.153 142 P CA 1.511 64.541 63.100 -0.116 0.000 0.848 142 P CB 0.023 31.657 31.700 -0.110 0.000 0.787 143 K N -0.262 120.095 120.400 -0.071 0.000 2.057 143 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 143 K C 1.891 178.484 176.600 -0.013 0.000 1.049 143 K CA 1.044 57.314 56.287 -0.029 0.000 0.931 143 K CB -1.254 31.236 32.500 -0.017 0.000 0.714 143 K HN -0.080 nan 8.250 nan 0.000 0.440 144 L N 1.127 122.333 121.223 -0.028 0.000 2.012 144 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 144 L C 1.441 178.323 176.870 0.020 0.000 1.073 144 L CA 2.042 56.883 54.840 0.001 0.000 0.748 144 L CB -0.723 41.343 42.059 0.011 0.000 0.891 144 L HN 0.240 nan 8.230 nan 0.000 0.431 145 D N -0.744 119.673 120.400 0.029 0.000 2.149 145 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 145 D C 2.404 178.725 176.300 0.037 0.000 0.990 145 D CA 1.620 55.650 54.000 0.050 0.000 0.839 145 D CB -0.090 40.755 40.800 0.075 0.000 0.948 145 D HN 0.617 nan 8.370 nan 0.000 0.460 146 S N -0.059 115.653 115.700 0.020 0.000 2.383 146 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 146 S C 2.220 176.823 174.600 0.005 0.000 1.026 146 S CA 0.945 59.151 58.200 0.009 0.000 0.981 146 S CB -0.511 62.691 63.200 0.003 0.000 0.818 146 S HN 0.079 nan 8.310 nan 0.000 0.472 147 V N 1.906 121.839 119.914 0.031 0.000 2.427 147 V HA -0.052 4.068 4.120 -0.000 0.000 0.248 147 V C 2.447 178.588 176.094 0.079 0.000 1.051 147 V CA 1.651 63.995 62.300 0.075 0.000 1.048 147 V CB -0.739 31.142 31.823 0.098 0.000 0.666 147 V HN 0.496 nan 8.190 nan 0.000 0.456 148 I N -0.060 120.542 120.570 0.052 0.000 2.286 148 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 148 I C 2.701 178.842 176.117 0.040 0.000 1.115 148 I CA 1.459 62.795 61.300 0.060 0.000 1.392 148 I CB -0.345 37.680 38.000 0.041 0.000 1.065 148 I HN 0.337 nan 8.210 nan 0.000 0.418 149 E N 0.843 121.052 120.200 0.015 0.000 2.110 149 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 149 E C 2.027 178.560 176.600 -0.111 0.000 0.988 149 E CA 1.307 57.694 56.400 -0.022 0.000 0.804 149 E CB 0.042 29.734 29.700 -0.014 0.000 0.745 149 E HN 0.499 nan 8.360 nan 0.000 0.458 150 Q N -0.800 118.882 119.800 -0.198 0.000 2.172 150 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 150 Q C 0.271 175.833 176.000 -0.731 0.000 0.964 150 Q CA 0.920 56.431 55.803 -0.486 0.000 0.855 150 Q CB 0.058 28.398 28.738 -0.663 0.000 0.918 150 Q HN 0.351 nan 8.270 nan 0.000 0.444 151 Y N 0.086 120.270 120.300 -0.193 0.000 2.584 151 Y HA 0.243 4.793 4.550 0.000 0.000 0.358 151 Y C -1.674 174.130 175.900 -0.160 0.000 1.028 151 Y CA -2.206 55.681 58.100 -0.355 0.000 1.148 151 Y CB 1.081 39.081 38.460 -0.766 0.000 1.126 151 Y HN 0.036 nan 8.280 nan 0.000 0.658 152 P HA -0.091 nan 4.420 nan 0.000 0.229 152 P C 0.524 177.906 177.300 0.138 0.000 1.160 152 P CA 1.250 64.398 63.100 0.080 0.000 0.777 152 P CB 0.447 32.174 31.700 0.045 0.000 0.814 153 D N -2.570 117.942 120.400 0.186 0.000 2.349 153 D HA -0.050 4.590 4.640 -0.000 0.000 0.214 153 D C 0.169 176.702 176.300 0.389 0.000 1.063 153 D CA -0.144 54.005 54.000 0.248 0.000 0.847 153 D CB -0.533 40.411 40.800 0.239 0.000 0.933 153 D HN 0.082 nan 8.370 nan 0.000 0.513 154 Y N 1.665 122.021 120.300 0.093 0.000 2.320 154 Y HA 0.267 4.817 4.550 0.000 0.000 0.324 154 Y C 0.929 176.853 175.900 0.040 0.000 1.190 154 Y CA -1.626 56.495 58.100 0.035 0.000 1.215 154 Y CB 0.747 39.193 38.460 -0.022 0.000 1.221 154 Y HN -0.092 nan 8.280 nan 0.000 0.486 155 Q N 2.866 122.747 119.800 0.134 0.000 2.288 155 Q HA 0.386 4.726 4.340 -0.000 0.000 0.254 155 Q C -1.122 174.949 176.000 0.118 0.000 0.932 155 Q CA -0.396 55.480 55.803 0.123 0.000 0.902 155 Q CB 0.551 29.352 28.738 0.106 0.000 1.203 155 Q HN 0.664 nan 8.270 nan 0.000 0.415 156 I N 3.046 123.695 120.570 0.131 0.000 2.371 156 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 156 I C -0.299 175.912 176.117 0.156 0.000 1.028 156 I CA -0.241 61.131 61.300 0.121 0.000 1.345 156 I CB 1.487 39.552 38.000 0.109 0.000 1.407 156 I HN 0.637 nan 8.210 nan 0.000 0.501 157 A N 6.641 129.575 122.820 0.190 0.000 2.330 157 A HA 0.786 5.106 4.320 -0.000 0.000 0.313 157 A C -0.864 176.818 177.584 0.163 0.000 1.124 157 A CA -0.508 51.654 52.037 0.209 0.000 0.774 157 A CB 1.239 20.465 19.000 0.377 0.000 1.198 157 A HN 0.426 nan 8.150 nan 0.000 0.465 158 V N 1.570 121.534 119.914 0.083 0.000 2.495 158 V HA 0.831 4.951 4.120 -0.000 0.000 0.298 158 V C 0.260 176.353 176.094 -0.001 0.000 1.031 158 V CA -0.297 62.028 62.300 0.042 0.000 0.871 158 V CB 1.625 33.502 31.823 0.090 0.000 0.988 158 V HN 1.003 nan 8.190 nan 0.000 0.432 159 T N 2.392 116.932 114.554 -0.023 0.000 2.894 159 T HA 0.851 5.201 4.350 -0.000 0.000 0.309 159 T C -0.515 174.162 174.700 -0.039 0.000 1.208 159 T CA 0.157 62.242 62.100 -0.024 0.000 1.016 159 T CB 1.911 70.799 68.868 0.033 0.000 1.192 159 T HN 1.298 nan 8.240 nan 0.000 0.491 160 G N 1.747 110.536 108.800 -0.019 0.000 2.579 160 G HA2 0.445 4.405 3.960 -0.000 0.000 0.292 160 G HA3 0.445 4.405 3.960 -0.000 0.000 0.292 160 G C -1.970 172.945 174.900 0.024 0.000 1.484 160 G CA -0.653 44.440 45.100 -0.011 0.000 0.813 160 G HN 0.929 nan 8.290 nan 0.000 0.515 161 H N 0.885 119.923 119.070 -0.052 0.000 2.463 161 H HA 0.665 5.221 4.556 -0.000 0.000 0.332 161 H C 0.741 176.078 175.328 0.014 0.000 1.127 161 H CA 0.707 56.712 56.048 -0.072 0.000 1.238 161 H CB 1.779 31.537 29.762 -0.007 0.000 1.478 161 H HN 1.005 nan 8.280 nan 0.000 0.499 162 S N 2.252 117.642 115.700 -0.516 0.000 3.987 162 S HA -0.313 4.157 4.470 -0.000 0.000 0.627 162 S C 1.346 175.922 174.600 -0.040 0.000 2.101 162 S CA 0.882 58.934 58.200 -0.247 0.000 4.035 162 S CB -1.244 61.851 63.200 -0.176 0.000 0.223 162 S HN 0.650 nan 8.310 nan 0.000 0.734 163 L N 2.792 124.051 121.223 0.061 0.000 2.079 163 L HA 0.128 4.468 4.340 -0.000 0.000 0.210 163 L C 2.469 179.390 176.870 0.084 0.000 1.081 163 L CA 3.102 58.017 54.840 0.124 0.000 0.752 163 L CB -1.369 40.811 42.059 0.201 0.000 0.896 163 L HN 0.764 nan 8.230 nan 0.000 0.433 164 G N -1.232 107.599 108.800 0.052 0.000 2.450 164 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 164 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 164 G C 1.517 176.431 174.900 0.023 0.000 1.130 164 G CA 0.632 45.753 45.100 0.035 0.000 0.760 164 G HN 0.593 nan 8.290 nan 0.000 0.557 165 G N 0.973 109.764 108.800 -0.016 0.000 2.402 165 G HA2 0.079 4.039 3.960 -0.000 0.000 0.216 165 G HA3 0.079 4.039 3.960 -0.000 0.000 0.216 165 G C 2.036 176.917 174.900 -0.032 0.000 1.162 165 G CA 1.441 46.522 45.100 -0.031 0.000 0.777 165 G HN 0.616 nan 8.290 nan 0.000 0.539 166 A N 1.195 123.961 122.820 -0.089 0.000 1.902 166 A HA 0.291 4.611 4.320 -0.000 0.000 0.217 166 A C 2.801 180.388 177.584 0.004 0.000 1.181 166 A CA 2.233 54.155 52.037 -0.192 0.000 0.623 166 A CB -0.775 17.866 19.000 -0.599 0.000 0.818 166 A HN 0.753 nan 8.150 nan 0.000 0.443 167 A N -0.244 122.646 122.820 0.117 0.000 1.930 167 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 167 A C 2.472 180.236 177.584 0.300 0.000 1.175 167 A CA 1.899 54.097 52.037 0.269 0.000 0.627 167 A CB -0.914 18.246 19.000 0.267 0.000 0.815 167 A HN 1.006 nan 8.150 nan 0.000 0.443 168 A N -0.366 122.558 122.820 0.173 0.000 1.902 168 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 168 A C 2.116 179.804 177.584 0.174 0.000 1.181 168 A CA 1.724 53.859 52.037 0.163 0.000 0.623 168 A CB -0.621 18.414 19.000 0.058 0.000 0.818 168 A HN 0.678 nan 8.150 nan 0.000 0.443 169 L N -0.326 120.954 121.223 0.095 0.000 2.046 169 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 169 L C 2.247 179.186 176.870 0.114 0.000 1.077 169 L CA 1.698 56.564 54.840 0.044 0.000 0.747 169 L CB -0.469 41.604 42.059 0.023 0.000 0.896 169 L HN 0.398 nan 8.230 nan 0.000 0.432 170 L N -2.131 119.184 121.223 0.154 0.000 2.109 170 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 170 L C 2.380 179.374 176.870 0.207 0.000 1.086 170 L CA 1.138 56.018 54.840 0.066 0.000 0.760 170 L CB -0.495 41.585 42.059 0.036 0.000 0.910 170 L HN 0.244 nan 8.230 nan 0.000 0.437 171 F N 0.573 120.726 119.950 0.339 0.000 2.146 171 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 171 F C 2.302 178.290 175.800 0.314 0.000 1.096 171 F CA 1.459 59.738 58.000 0.465 0.000 1.275 171 F CB -0.298 38.947 39.000 0.409 0.000 1.008 171 F HN 0.004 nan 8.300 nan 0.000 0.480 172 G N 0.291 109.370 108.800 0.464 0.000 2.422 172 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 172 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 172 G C 1.693 176.823 174.900 0.383 0.000 1.146 172 G CA 1.170 46.500 45.100 0.383 0.000 0.769 172 G HN 0.422 nan 8.290 nan 0.000 0.547 173 I N 1.128 121.894 120.570 0.327 0.000 2.179 173 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 173 I C 2.624 178.896 176.117 0.257 0.000 1.088 173 I CA 1.373 62.863 61.300 0.317 0.000 1.357 173 I CB -0.304 37.881 38.000 0.308 0.000 1.051 173 I HN 0.232 nan 8.210 nan 0.000 0.409 174 N N 1.575 120.393 118.700 0.197 0.000 2.037 174 N HA -0.236 4.504 4.740 -0.000 0.000 0.196 174 N C 1.799 177.363 175.510 0.090 0.000 1.034 174 N CA 1.984 55.057 53.050 0.038 0.000 0.861 174 N CB -0.478 37.911 38.487 -0.163 0.000 1.039 174 N HN 0.284 nan 8.380 nan 0.000 0.427 175 L N -0.649 120.663 121.223 0.150 0.000 2.046 175 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 175 L C 2.521 179.527 176.870 0.227 0.000 1.077 175 L CA 1.329 56.325 54.840 0.259 0.000 0.747 175 L CB -0.527 41.711 42.059 0.297 0.000 0.896 175 L HN 0.257 nan 8.230 nan 0.000 0.432 176 K N 0.676 121.154 120.400 0.130 0.000 2.025 176 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 176 K C 1.862 178.433 176.600 -0.049 0.000 1.049 176 K CA 1.915 58.183 56.287 -0.033 0.000 0.933 176 K CB -0.533 31.811 32.500 -0.259 0.000 0.714 176 K HN 0.258 nan 8.250 nan 0.000 0.438 177 V N -1.285 118.635 119.914 0.009 0.000 3.141 177 V HA -0.022 4.098 4.120 -0.000 0.000 0.265 177 V C 0.480 176.583 176.094 0.015 0.000 1.126 177 V CA 1.825 64.144 62.300 0.032 0.000 1.141 177 V CB -0.798 31.105 31.823 0.133 0.000 0.743 177 V HN 0.285 nan 8.190 nan 0.000 0.492 178 N N 0.542 119.259 118.700 0.029 0.000 2.273 178 N HA 0.513 5.253 4.740 -0.000 0.000 0.231 178 N C 1.055 176.488 175.510 -0.128 0.000 1.134 178 N CA 0.574 53.627 53.050 0.005 0.000 0.856 178 N CB 1.002 39.539 38.487 0.084 0.000 1.068 178 N HN 0.669 nan 8.380 nan 0.000 0.510 179 G N -0.035 108.676 108.800 -0.148 0.000 2.179 179 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 179 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 179 G C -0.247 174.462 174.900 -0.318 0.000 0.990 179 G CA -0.286 44.650 45.100 -0.272 0.000 0.646 179 G HN 0.471 nan 8.290 nan 0.000 0.517 180 H N -0.645 118.441 119.070 0.027 0.000 2.693 180 H HA 0.682 5.238 4.556 -0.000 0.000 0.348 180 H C -0.850 174.494 175.328 0.027 0.000 1.222 180 H CA -0.405 55.673 56.048 0.049 0.000 1.270 180 H CB 1.846 31.663 29.762 0.093 0.000 1.798 180 H HN 0.040 nan 8.280 nan 0.000 0.592 181 D N 1.649 122.161 120.400 0.186 0.000 2.613 181 D HA 0.185 4.825 4.640 -0.000 0.000 0.312 181 D C -2.649 173.733 176.300 0.137 0.000 1.202 181 D CA -1.911 52.145 54.000 0.093 0.000 0.825 181 D CB 0.363 41.206 40.800 0.070 0.000 1.113 181 D HN 0.266 nan 8.370 nan 0.000 0.502 182 P HA 0.211 nan 4.420 nan 0.000 0.278 182 P C -0.323 177.108 177.300 0.218 0.000 1.238 182 P CA -0.773 62.450 63.100 0.206 0.000 0.794 182 P CB 1.494 33.345 31.700 0.252 0.000 0.955 183 L N 3.894 125.223 121.223 0.178 0.000 2.326 183 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 183 L C -0.808 176.109 176.870 0.078 0.000 1.092 183 L CA -0.207 54.724 54.840 0.152 0.000 0.810 183 L CB 0.926 43.071 42.059 0.143 0.000 1.153 183 L HN 0.103 nan 8.230 nan 0.000 0.439 184 V N 6.024 125.957 119.914 0.032 0.000 2.443 184 V HA 0.494 4.614 4.120 -0.000 0.000 0.293 184 V C -0.698 175.373 176.094 -0.039 0.000 1.021 184 V CA -0.578 61.695 62.300 -0.046 0.000 0.848 184 V CB 1.810 33.527 31.823 -0.177 0.000 0.998 184 V HN 0.551 nan 8.190 nan 0.000 0.424 185 V N 4.483 124.339 119.914 -0.097 0.000 2.443 185 V HA 0.643 4.763 4.120 -0.000 0.000 0.293 185 V C 0.207 176.279 176.094 -0.036 0.000 1.021 185 V CA -0.345 61.919 62.300 -0.061 0.000 0.848 185 V CB 2.176 33.821 31.823 -0.298 0.000 0.998 185 V HN 0.989 nan 8.190 nan 0.000 0.424 186 T N 3.261 117.813 114.554 -0.005 0.000 2.932 186 T HA 0.897 5.247 4.350 -0.000 0.000 0.289 186 T C -0.986 173.686 174.700 -0.045 0.000 1.039 186 T CA -0.779 61.306 62.100 -0.026 0.000 1.024 186 T CB 1.868 70.718 68.868 -0.030 0.000 1.090 186 T HN 0.246 nan 8.240 nan 0.000 0.496 187 L N 1.457 122.612 121.223 -0.112 0.000 2.409 187 L HA 0.684 5.024 4.340 -0.000 0.000 0.272 187 L C 0.988 177.588 176.870 -0.449 0.000 0.980 187 L CA -0.244 54.406 54.840 -0.318 0.000 0.826 187 L CB 1.813 43.650 42.059 -0.370 0.000 1.268 187 L HN 1.166 nan 8.230 nan 0.000 0.407 188 G N 1.162 109.688 108.800 -0.457 0.000 2.249 188 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.273 188 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.273 188 G C 0.158 175.082 174.900 0.041 0.000 1.036 188 G CA 0.303 45.361 45.100 -0.070 0.000 0.824 188 G HN 0.665 nan 8.290 nan 0.000 0.504 189 Q N 0.743 120.548 119.800 0.009 0.000 2.288 189 Q HA 0.363 4.703 4.340 -0.000 0.000 0.258 189 Q C -1.756 174.303 176.000 0.100 0.000 0.957 189 Q CA -1.830 53.980 55.803 0.012 0.000 0.919 189 Q CB 1.433 30.170 28.738 -0.001 0.000 1.185 189 Q HN 0.331 nan 8.270 nan 0.000 0.408 190 P HA -0.012 nan 4.420 nan 0.000 0.271 190 P C -0.285 177.007 177.300 -0.014 0.000 1.233 190 P CA 0.202 63.311 63.100 0.015 0.000 0.789 190 P CB 0.659 32.362 31.700 0.005 0.000 0.951 191 I N 0.673 121.164 120.570 -0.131 0.000 2.588 191 I HA -0.011 4.159 4.170 -0.000 0.000 0.283 191 I C 1.781 177.931 176.117 0.056 0.000 1.119 191 I CA -0.096 61.048 61.300 -0.260 0.000 1.419 191 I CB 0.518 38.310 38.000 -0.347 0.000 1.394 191 I HN 0.103 nan 8.210 nan 0.000 0.562 192 V N 4.721 124.705 119.914 0.115 0.000 2.922 192 V HA 0.299 4.419 4.120 -0.000 0.000 0.242 192 V C 0.937 177.138 176.094 0.179 0.000 1.094 192 V CA 1.129 63.507 62.300 0.129 0.000 1.106 192 V CB 0.493 32.263 31.823 -0.088 0.000 0.799 192 V HN 0.978 nan 8.190 nan 0.000 0.474 193 G N 0.157 109.014 108.800 0.094 0.000 3.021 193 G HA2 0.402 4.362 3.960 -0.000 0.000 0.290 193 G HA3 0.402 4.362 3.960 -0.000 0.000 0.290 193 G C -1.077 173.841 174.900 0.030 0.000 1.291 193 G CA -0.235 44.790 45.100 -0.124 0.000 0.834 193 G HN 0.309 nan 8.290 nan 0.000 0.564 194 N N -1.023 117.678 118.700 0.002 0.000 2.566 194 N HA 0.526 5.266 4.740 -0.000 0.000 0.299 194 N C 1.442 177.032 175.510 0.133 0.000 1.277 194 N CA 0.230 53.274 53.050 -0.010 0.000 0.965 194 N CB 0.764 39.191 38.487 -0.099 0.000 1.142 194 N HN 0.648 nan 8.380 nan 0.000 0.596 195 A N -0.522 122.346 122.820 0.079 0.000 1.902 195 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 195 A C 2.032 179.691 177.584 0.124 0.000 1.181 195 A CA 2.109 54.204 52.037 0.097 0.000 0.623 195 A CB -1.723 17.313 19.000 0.059 0.000 0.818 195 A HN 0.809 nan 8.150 nan 0.000 0.443 196 G N -0.831 108.037 108.800 0.114 0.000 2.514 196 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 196 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 196 G C 1.489 176.519 174.900 0.216 0.000 1.198 196 G CA 1.292 46.467 45.100 0.125 0.000 0.780 196 G HN 0.554 nan 8.290 nan 0.000 0.565 197 F N 2.523 122.529 119.950 0.094 0.000 2.069 197 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 197 F C 2.818 178.773 175.800 0.258 0.000 1.113 197 F CA 1.735 59.847 58.000 0.187 0.000 1.214 197 F CB -0.446 38.607 39.000 0.089 0.000 0.978 197 F HN 0.240 nan 8.300 nan 0.000 0.474 198 A N 0.605 123.521 122.820 0.160 0.000 1.908 198 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 198 A C 2.049 179.643 177.584 0.017 0.000 1.181 198 A CA 1.974 54.031 52.037 0.034 0.000 0.627 198 A CB -0.980 18.116 19.000 0.161 0.000 0.818 198 A HN 0.561 nan 8.150 nan 0.000 0.445 199 N N -1.784 116.969 118.700 0.089 0.000 2.331 199 N HA -0.144 4.596 4.740 -0.000 0.000 0.180 199 N C 1.409 176.986 175.510 0.112 0.000 1.019 199 N CA 1.348 54.453 53.050 0.092 0.000 0.881 199 N CB -0.449 38.097 38.487 0.098 0.000 0.972 199 N HN 0.821 nan 8.380 nan 0.000 0.435 200 W N 1.899 123.154 121.300 -0.074 0.000 2.409 200 W HA -0.031 4.629 4.660 -0.000 0.000 0.299 200 W C 1.797 178.243 176.519 -0.121 0.000 1.203 200 W CA 0.628 57.925 57.345 -0.080 0.000 1.298 200 W CB -0.384 29.039 29.460 -0.063 0.000 1.127 200 W HN -0.257 nan 8.180 nan 0.000 0.528 201 V N 1.470 121.188 119.914 -0.326 0.000 2.332 201 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 201 V C 2.085 178.046 176.094 -0.222 0.000 1.055 201 V CA 2.438 64.453 62.300 -0.475 0.000 1.038 201 V CB -1.019 30.493 31.823 -0.519 0.000 0.651 201 V HN 0.073 nan 8.190 nan 0.000 0.450 202 D N -0.121 120.242 120.400 -0.061 0.000 2.104 202 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 202 D C 2.316 178.640 176.300 0.041 0.000 0.994 202 D CA 1.629 55.706 54.000 0.130 0.000 0.830 202 D CB -0.273 40.624 40.800 0.161 0.000 0.959 202 D HN 0.308 nan 8.370 nan 0.000 0.452 203 K N 0.193 120.554 120.400 -0.066 0.000 2.097 203 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 203 K C 2.172 178.633 176.600 -0.232 0.000 1.049 203 K CA 0.449 56.678 56.287 -0.097 0.000 0.933 203 K CB -0.833 31.623 32.500 -0.074 0.000 0.717 203 K HN 0.159 nan 8.250 nan 0.000 0.442 204 L N -0.535 120.422 121.223 -0.443 0.000 1.994 204 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 204 L C 2.098 178.588 176.870 -0.632 0.000 1.071 204 L CA 2.071 56.542 54.840 -0.616 0.000 0.745 204 L CB -0.499 40.996 42.059 -0.939 0.000 0.892 204 L HN 0.335 nan 8.230 nan 0.000 0.431 205 F N -2.372 117.258 119.950 -0.533 0.000 2.473 205 F HA 0.047 4.574 4.527 0.000 0.000 0.294 205 F C 1.431 176.784 175.800 -0.744 0.000 1.103 205 F CA 0.591 58.167 58.000 -0.707 0.000 1.442 205 F CB -0.002 38.391 39.000 -1.012 0.000 1.097 205 F HN -0.017 nan 8.300 nan 0.000 0.547 206 F N -1.243 118.709 119.950 0.003 0.000 2.706 206 F HA 0.418 4.945 4.527 0.000 0.000 0.308 206 F C 1.851 177.623 175.800 -0.047 0.000 1.095 206 F CA 0.231 58.217 58.000 -0.024 0.000 1.244 206 F CB -0.028 38.956 39.000 -0.027 0.000 1.063 206 F HN -0.022 nan 8.300 nan 0.000 0.582 207 G N 0.833 109.655 108.800 0.036 0.000 2.199 207 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 207 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 207 G C 0.120 175.033 174.900 0.022 0.000 0.982 207 G CA 0.407 45.508 45.100 0.002 0.000 0.632 207 G HN 0.539 nan 8.290 nan 0.000 0.529 208 Q N -1.058 118.776 119.800 0.056 0.000 2.575 208 Q HA 0.679 5.019 4.340 -0.000 0.000 0.290 208 Q C -0.996 175.038 176.000 0.056 0.000 0.963 208 Q CA -1.027 54.802 55.803 0.043 0.000 0.783 208 Q CB 1.047 29.805 28.738 0.033 0.000 1.467 208 Q HN 0.259 nan 8.270 nan 0.000 0.402 209 E N 0.829 121.054 120.200 0.040 0.000 2.373 209 E HA 0.137 4.487 4.350 -0.000 0.000 0.263 209 E C -0.574 176.040 176.600 0.022 0.000 1.073 209 E CA -0.364 56.060 56.400 0.039 0.000 0.894 209 E CB 0.344 30.067 29.700 0.037 0.000 1.008 209 E HN 0.639 nan 8.360 nan 0.000 0.420 210 N N 0.961 119.668 118.700 0.012 0.000 2.725 210 N HA -0.115 4.625 4.740 -0.000 0.000 0.251 210 N C -2.542 172.945 175.510 -0.039 0.000 1.031 210 N CA 0.423 53.464 53.050 -0.014 0.000 0.720 210 N CB -1.368 37.115 38.487 -0.007 0.000 0.930 210 N HN 0.336 nan 8.380 nan 0.000 0.543 211 P HA 0.102 nan 4.420 nan 0.000 0.271 211 P C -0.167 177.029 177.300 -0.172 0.000 1.218 211 P CA -0.006 63.031 63.100 -0.104 0.000 0.780 211 P CB 0.699 32.311 31.700 -0.147 0.000 0.901 212 D N 2.071 122.393 120.400 -0.129 0.000 2.346 212 D HA 0.072 4.712 4.640 -0.000 0.000 0.260 212 D C 0.513 176.696 176.300 -0.195 0.000 1.252 212 D CA -0.220 53.707 54.000 -0.122 0.000 0.895 212 D CB -0.021 40.742 40.800 -0.061 0.000 1.097 212 D HN 0.101 nan 8.370 nan 0.000 0.489 213 V N 1.845 121.620 119.914 -0.232 0.000 2.940 213 V HA 0.184 4.304 4.120 -0.000 0.000 0.366 213 V C 1.297 177.325 176.094 -0.110 0.000 1.353 213 V CA 0.191 62.315 62.300 -0.294 0.000 1.232 213 V CB -0.417 31.102 31.823 -0.508 0.000 1.278 213 V HN 0.452 nan 8.190 nan 0.000 0.546 214 S N -0.430 115.238 115.700 -0.052 0.000 2.496 214 S HA 0.225 4.695 4.470 -0.000 0.000 0.224 214 S C 0.702 175.339 174.600 0.062 0.000 0.996 214 S CA 0.107 58.310 58.200 0.005 0.000 0.927 214 S CB -0.197 63.004 63.200 0.001 0.000 0.774 214 S HN 0.722 nan 8.310 nan 0.000 0.524 215 K N 1.151 121.593 120.400 0.069 0.000 2.259 215 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 215 K C -1.291 175.420 176.600 0.185 0.000 0.936 215 K CA -0.797 55.558 56.287 0.112 0.000 0.810 215 K CB 2.421 34.965 32.500 0.072 0.000 1.143 215 K HN -0.038 nan 8.250 nan 0.000 0.427 216 V N 2.189 122.236 119.914 0.222 0.000 2.546 216 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 216 V C 0.011 176.164 176.094 0.098 0.000 1.050 216 V CA -0.199 62.253 62.300 0.252 0.000 0.981 216 V CB 1.052 32.954 31.823 0.130 0.000 0.990 216 V HN 1.016 nan 8.190 nan 0.000 0.474 217 S N 1.938 117.691 115.700 0.089 0.000 2.588 217 S HA 0.311 4.781 4.470 -0.000 0.000 0.269 217 S C 0.359 174.950 174.600 -0.015 0.000 1.157 217 S CA -0.156 58.052 58.200 0.013 0.000 0.824 217 S CB 1.894 65.120 63.200 0.043 0.000 1.126 217 S HN 0.776 nan 8.310 nan 0.000 0.464 218 K N -0.169 120.208 120.400 -0.039 0.000 2.283 218 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 218 K C 0.523 177.139 176.600 0.026 0.000 1.048 218 K CA 1.663 57.929 56.287 -0.035 0.000 0.948 218 K CB -1.344 31.137 32.500 -0.031 0.000 0.742 218 K HN 0.699 nan 8.250 nan 0.000 0.458 219 D N 0.271 120.694 120.400 0.039 0.000 2.323 219 D HA 0.033 4.673 4.640 -0.000 0.000 0.209 219 D C 0.860 177.203 176.300 0.073 0.000 0.973 219 D CA 0.415 54.446 54.000 0.051 0.000 0.874 219 D CB -0.090 40.734 40.800 0.039 0.000 0.930 219 D HN 0.483 nan 8.370 nan 0.000 0.521 220 R N 1.428 121.988 120.500 0.101 0.000 2.390 220 R HA 0.075 4.415 4.340 -0.000 0.000 0.291 220 R C 0.580 176.950 176.300 0.115 0.000 1.070 220 R CA -0.097 56.064 56.100 0.101 0.000 1.014 220 R CB 0.587 30.943 30.300 0.094 0.000 1.007 220 R HN -0.346 nan 8.270 nan 0.000 0.466 221 K N 4.215 124.645 120.400 0.051 0.000 2.413 221 K HA 0.175 4.495 4.320 -0.000 0.000 0.204 221 K C -0.744 175.859 176.600 0.005 0.000 1.041 221 K CA -0.225 56.139 56.287 0.128 0.000 1.082 221 K CB 0.370 32.995 32.500 0.208 0.000 0.871 221 K HN 0.391 nan 8.250 nan 0.000 0.535 222 L N 0.312 121.386 121.223 -0.248 0.000 2.470 222 L HA 0.440 4.780 4.340 -0.000 0.000 0.268 222 L C -1.997 174.691 176.870 -0.305 0.000 0.964 222 L CA -0.759 53.874 54.840 -0.345 0.000 0.839 222 L CB 1.328 42.941 42.059 -0.743 0.000 1.276 222 L HN 0.013 nan 8.230 nan 0.000 0.403 223 Y N 3.765 124.110 120.300 0.074 0.000 2.433 223 Y HA 0.615 5.165 4.550 -0.000 0.000 0.337 223 Y C -0.242 175.672 175.900 0.024 0.000 1.026 223 Y CA -0.776 57.405 58.100 0.136 0.000 1.037 223 Y CB 2.201 40.832 38.460 0.284 0.000 1.245 223 Y HN 0.357 nan 8.280 nan 0.000 0.443 224 R N 4.109 124.686 120.500 0.127 0.000 2.275 224 R HA 0.534 4.874 4.340 -0.000 0.000 0.326 224 R C -1.111 175.217 176.300 0.045 0.000 0.973 224 R CA -0.499 55.621 56.100 0.034 0.000 0.854 224 R CB 1.120 31.381 30.300 -0.065 0.000 1.156 224 R HN 0.630 nan 8.270 nan 0.000 0.487 225 I N 2.795 123.399 120.570 0.057 0.000 2.395 225 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 225 I C 0.787 177.077 176.117 0.288 0.000 1.023 225 I CA -0.080 61.287 61.300 0.112 0.000 1.350 225 I CB 1.465 39.543 38.000 0.130 0.000 1.409 225 I HN 0.581 nan 8.210 nan 0.000 0.507 226 T N 1.284 116.059 114.554 0.368 0.000 2.901 226 T HA 0.543 4.893 4.350 -0.000 0.000 0.293 226 T C -0.973 173.912 174.700 0.307 0.000 1.084 226 T CA -0.827 61.570 62.100 0.494 0.000 1.008 226 T CB 2.054 71.156 68.868 0.391 0.000 1.170 226 T HN 0.611 nan 8.240 nan 0.000 0.509 227 H N 0.271 119.351 119.070 0.016 0.000 2.679 227 H HA 0.555 5.111 4.556 -0.000 0.000 0.360 227 H C -0.183 174.999 175.328 -0.242 0.000 1.105 227 H CA -0.890 54.876 56.048 -0.470 0.000 1.196 227 H CB 1.689 30.911 29.762 -0.900 0.000 1.636 227 H HN 0.850 nan 8.280 nan 0.000 0.531 228 R N 2.347 122.297 120.500 -0.917 0.000 2.537 228 R HA 0.224 4.564 4.340 -0.000 0.000 0.281 228 R C 0.849 176.799 176.300 -0.583 0.000 0.988 228 R CA 1.775 57.596 56.100 -0.464 0.000 1.077 228 R CB -0.300 29.765 30.300 -0.390 0.000 0.932 228 R HN 1.097 nan 8.270 nan 0.000 0.409 229 G N 2.968 111.656 108.800 -0.187 0.000 2.205 229 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 229 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 229 G C -0.208 174.656 174.900 -0.060 0.000 0.980 229 G CA 0.397 45.413 45.100 -0.140 0.000 0.632 229 G HN 0.723 nan 8.290 nan 0.000 0.533 230 D N 0.653 121.044 120.400 -0.015 0.000 2.316 230 D HA 0.439 5.079 4.640 -0.000 0.000 0.245 230 D C 1.902 178.277 176.300 0.125 0.000 1.171 230 D CA -0.232 53.854 54.000 0.142 0.000 0.856 230 D CB 0.261 41.263 40.800 0.337 0.000 1.090 230 D HN 0.539 nan 8.370 nan 0.000 0.476 231 I N 1.706 122.317 120.570 0.067 0.000 3.111 231 I HA -0.064 4.106 4.170 -0.000 0.000 0.272 231 I C 1.349 177.481 176.117 0.025 0.000 1.268 231 I CA 0.136 61.458 61.300 0.036 0.000 1.467 231 I CB 0.073 38.074 38.000 0.001 0.000 1.087 231 I HN 0.153 nan 8.210 nan 0.000 0.467 232 V N 1.991 121.903 119.914 -0.004 0.000 2.343 232 V HA -0.098 4.022 4.120 -0.000 0.000 0.247 232 V C -0.177 175.956 176.094 0.065 0.000 1.051 232 V CA 1.940 64.202 62.300 -0.062 0.000 1.036 232 V CB -1.886 29.734 31.823 -0.339 0.000 0.654 232 V HN 0.398 nan 8.190 nan 0.000 0.451 233 P HA -0.065 nan 4.420 nan 0.000 0.242 233 P C 1.216 178.683 177.300 0.280 0.000 1.197 233 P CA 1.006 64.267 63.100 0.268 0.000 0.765 233 P CB -0.066 31.787 31.700 0.254 0.000 0.936 234 Q N -1.013 118.867 119.800 0.133 0.000 2.247 234 Q HA 0.134 4.474 4.340 -0.000 0.000 0.211 234 Q C 0.484 176.484 176.000 0.000 0.000 0.861 234 Q CA 0.007 55.856 55.803 0.076 0.000 0.949 234 Q CB 0.620 29.391 28.738 0.055 0.000 1.115 234 Q HN 0.161 nan 8.270 nan 0.000 0.507 235 V N -2.382 117.518 119.914 -0.022 0.000 2.769 235 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 235 V C -2.825 173.181 176.094 -0.146 0.000 1.058 235 V CA -3.188 59.060 62.300 -0.085 0.000 0.952 235 V CB 1.446 33.228 31.823 -0.069 0.000 1.019 235 V HN -0.168 nan 8.190 nan 0.000 0.445 236 P HA 0.116 nan 4.420 nan 0.000 0.268 236 P C 0.809 177.966 177.300 -0.238 0.000 1.205 236 P CA 0.019 62.890 63.100 -0.382 0.000 0.771 236 P CB 0.253 31.455 31.700 -0.829 0.000 0.858 237 F N -2.944 116.935 119.950 -0.118 0.000 2.789 237 F HA 0.081 4.608 4.527 -0.000 0.000 0.300 237 F C 0.838 176.648 175.800 0.018 0.000 1.132 237 F CA -1.490 56.487 58.000 -0.038 0.000 1.404 237 F CB -2.044 36.942 39.000 -0.023 0.000 1.114 237 F HN 0.130 nan 8.300 nan 0.000 0.584 238 W N 0.639 121.960 121.300 0.035 0.000 2.274 238 W HA 0.384 5.044 4.660 -0.000 0.000 0.345 238 W C 0.507 177.129 176.519 0.172 0.000 1.265 238 W CA -1.297 56.116 57.345 0.113 0.000 1.293 238 W CB -1.200 28.362 29.460 0.170 0.000 1.175 238 W HN 0.687 nan 8.180 nan 0.000 0.577 239 D N 0.391 120.856 120.400 0.109 0.000 2.368 239 D HA 0.461 5.101 4.640 -0.000 0.000 0.240 239 D C 1.492 177.835 176.300 0.072 0.000 1.169 239 D CA 0.379 54.429 54.000 0.084 0.000 0.906 239 D CB 0.621 41.448 40.800 0.045 0.000 1.187 239 D HN 1.663 nan 8.370 nan 0.000 0.435 240 G N -0.911 107.902 108.800 0.023 0.000 2.475 240 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.209 240 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.209 240 G C 0.281 175.106 174.900 -0.124 0.000 1.127 240 G CA 0.141 45.191 45.100 -0.084 0.000 0.681 240 G HN 0.791 nan 8.290 nan 0.000 0.517 241 Y N 2.069 122.378 120.300 0.014 0.000 2.359 241 Y HA 0.611 5.161 4.550 -0.000 0.000 0.330 241 Y C 0.714 176.614 175.900 0.000 0.000 1.143 241 Y CA 0.822 58.927 58.100 0.008 0.000 1.318 241 Y CB 1.319 39.770 38.460 -0.014 0.000 1.234 241 Y HN 0.463 nan 8.280 nan 0.000 0.522 242 Q N 2.129 122.022 119.800 0.155 0.000 2.309 242 Q HA 0.290 4.630 4.340 -0.000 0.000 0.273 242 Q C -1.552 174.527 176.000 0.131 0.000 1.040 242 Q CA -0.838 55.034 55.803 0.115 0.000 0.834 242 Q CB 1.178 29.986 28.738 0.117 0.000 1.345 242 Q HN 0.672 nan 8.270 nan 0.000 0.414 243 H N 0.607 119.766 119.070 0.149 0.000 2.615 243 H HA 0.202 4.758 4.556 -0.000 0.000 0.363 243 H C 0.417 175.810 175.328 0.109 0.000 1.148 243 H CA 0.152 56.281 56.048 0.135 0.000 1.401 243 H CB 0.721 30.537 29.762 0.089 0.000 1.461 243 H HN 0.861 nan 8.280 nan 0.000 0.588 244 C N 1.203 120.662 119.300 0.266 0.000 2.553 244 C HA 0.459 4.919 4.460 -0.000 0.000 0.345 244 C C 1.031 176.091 174.990 0.117 0.000 1.369 244 C CA -0.881 58.220 59.018 0.138 0.000 2.447 244 C CB 0.044 27.815 27.740 0.052 0.000 2.358 244 C HN 0.692 nan 8.230 nan 0.000 0.676 245 S N -0.415 115.346 115.700 0.103 0.000 2.634 245 S HA 0.605 5.075 4.470 -0.000 0.000 0.261 245 S C 1.020 175.628 174.600 0.013 0.000 1.271 245 S CA 0.529 58.725 58.200 -0.005 0.000 0.985 245 S CB 0.754 63.865 63.200 -0.148 0.000 0.968 245 S HN 2.230 nan 8.310 nan 0.000 0.568 246 G N 0.303 109.033 108.800 -0.117 0.000 2.151 246 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.140 246 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.140 246 G C -0.310 174.589 174.900 -0.001 0.000 1.020 246 G CA -0.265 44.802 45.100 -0.055 0.000 0.688 246 G HN 0.658 nan 8.290 nan 0.000 0.500 247 E N 0.432 120.611 120.200 -0.035 0.000 2.354 247 E HA 0.497 4.847 4.350 -0.000 0.000 0.269 247 E C -0.351 176.274 176.600 0.043 0.000 1.036 247 E CA -0.357 56.038 56.400 -0.008 0.000 0.876 247 E CB 1.112 30.785 29.700 -0.044 0.000 1.009 247 E HN 0.117 nan 8.360 nan 0.000 0.416 248 V N 5.869 125.814 119.914 0.052 0.000 2.443 248 V HA 0.294 4.414 4.120 -0.000 0.000 0.293 248 V C -0.894 175.255 176.094 0.092 0.000 1.021 248 V CA -0.727 61.575 62.300 0.004 0.000 0.848 248 V CB 0.930 32.582 31.823 -0.285 0.000 0.998 248 V HN 0.553 nan 8.190 nan 0.000 0.424 249 F N 5.957 125.877 119.950 -0.050 0.000 2.458 249 F HA 0.653 5.180 4.527 -0.000 0.000 0.336 249 F C -0.048 175.735 175.800 -0.028 0.000 1.114 249 F CA -1.119 56.868 58.000 -0.022 0.000 0.987 249 F CB 1.320 40.312 39.000 -0.014 0.000 1.130 249 F HN 0.381 nan 8.300 nan 0.000 0.458 250 I N 5.762 125.997 120.570 -0.560 0.000 2.281 250 I HA 0.102 4.272 4.170 -0.000 0.000 0.293 250 I C -0.172 175.476 176.117 -0.782 0.000 1.085 250 I CA -0.127 60.854 61.300 -0.532 0.000 1.257 250 I CB 0.243 37.941 38.000 -0.504 0.000 1.430 250 I HN 0.447 nan 8.210 nan 0.000 0.489 251 D N 7.735 127.853 120.400 -0.471 0.000 2.619 251 D HA 0.105 4.745 4.640 -0.000 0.000 0.224 251 D C -1.197 175.176 176.300 0.122 0.000 1.133 251 D CA 0.195 54.046 54.000 -0.248 0.000 1.017 251 D CB 0.180 41.076 40.800 0.161 0.000 1.077 251 D HN 0.457 nan 8.370 nan 0.000 0.503 252 W N 3.477 124.642 121.300 -0.225 0.000 3.571 252 W HA 0.164 4.824 4.660 -0.000 0.000 0.294 252 W C -2.311 174.184 176.519 -0.040 0.000 1.257 252 W CA -1.642 55.641 57.345 -0.104 0.000 1.206 252 W CB 1.852 31.248 29.460 -0.106 0.000 1.325 252 W HN -0.043 nan 8.180 nan 0.000 0.546 253 P HA 0.049 nan 4.420 nan 0.000 0.236 253 P C 0.215 177.455 177.300 -0.100 0.000 1.177 253 P CA 1.088 64.022 63.100 -0.276 0.000 0.773 253 P CB 1.128 32.595 31.700 -0.388 0.000 0.878 254 L N -0.845 120.321 121.223 -0.096 0.000 2.257 254 L HA 0.473 4.813 4.340 -0.000 0.000 0.257 254 L C 1.036 177.918 176.870 0.019 0.000 1.033 254 L CA -1.800 53.045 54.840 0.009 0.000 0.835 254 L CB 1.468 43.575 42.059 0.080 0.000 1.398 254 L HN -0.236 nan 8.230 nan 0.000 0.429 255 I N -2.199 118.315 120.570 -0.094 0.000 3.327 255 I HA 0.127 4.297 4.170 -0.000 0.000 0.280 255 I C -0.048 176.012 176.117 -0.095 0.000 1.207 255 I CA -0.303 60.851 61.300 -0.243 0.000 1.280 255 I CB 0.113 37.885 38.000 -0.379 0.000 1.417 255 I HN 0.594 nan 8.210 nan 0.000 0.639 256 H N -0.733 118.367 119.070 0.050 0.000 2.672 256 H HA -0.075 4.481 4.556 -0.000 0.000 0.325 256 H C -2.227 173.108 175.328 0.011 0.000 1.158 256 H CA 0.297 56.410 56.048 0.108 0.000 1.134 256 H CB -2.023 27.798 29.762 0.098 0.000 1.553 256 H HN 0.577 nan 8.280 nan 0.000 0.419 257 P HA 0.133 nan 4.420 nan 0.000 0.272 257 P C -2.280 174.815 177.300 -0.342 0.000 1.223 257 P CA -1.142 61.677 63.100 -0.467 0.000 0.784 257 P CB 0.538 32.042 31.700 -0.326 0.000 0.923 258 P HA 0.003 nan 4.420 nan 0.000 0.269 258 P C 1.067 178.252 177.300 -0.191 0.000 1.215 258 P CA -0.307 62.521 63.100 -0.454 0.000 0.780 258 P CB 0.351 31.703 31.700 -0.581 0.000 0.898 259 L N 2.947 124.046 121.223 -0.206 0.000 2.079 259 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 259 L C 2.094 179.013 176.870 0.081 0.000 1.081 259 L CA 2.492 57.296 54.840 -0.060 0.000 0.752 259 L CB -1.587 40.364 42.059 -0.178 0.000 0.896 259 L HN 0.439 nan 8.230 nan 0.000 0.433 260 S N -1.616 114.072 115.700 -0.020 0.000 2.500 260 S HA -0.095 4.375 4.470 -0.000 0.000 0.239 260 S C 1.482 176.209 174.600 0.211 0.000 0.989 260 S CA 1.059 59.286 58.200 0.046 0.000 0.951 260 S CB -0.738 62.432 63.200 -0.050 0.000 0.759 260 S HN 0.650 nan 8.310 nan 0.000 0.523 261 N N 0.793 119.554 118.700 0.100 0.000 2.214 261 N HA 0.214 4.954 4.740 -0.000 0.000 0.214 261 N C -0.947 174.619 175.510 0.095 0.000 1.132 261 N CA 0.103 53.217 53.050 0.107 0.000 0.856 261 N CB 1.205 39.711 38.487 0.032 0.000 1.020 261 N HN 0.234 nan 8.380 nan 0.000 0.509 262 V N 2.165 122.175 119.914 0.159 0.000 2.384 262 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 262 V C 0.162 176.363 176.094 0.179 0.000 1.020 262 V CA -0.774 61.603 62.300 0.128 0.000 0.850 262 V CB 1.535 33.484 31.823 0.210 0.000 0.987 262 V HN -0.071 nan 8.190 nan 0.000 0.436 263 V N 3.225 123.222 119.914 0.138 0.000 2.914 263 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 263 V C -0.453 175.709 176.094 0.113 0.000 1.084 263 V CA -1.026 61.337 62.300 0.104 0.000 0.963 263 V CB 2.336 34.177 31.823 0.030 0.000 1.025 263 V HN 0.641 nan 8.190 nan 0.000 0.432 264 M N 2.663 122.323 119.600 0.100 0.000 2.146 264 M HA 0.438 4.918 4.480 -0.000 0.000 0.357 264 M C -0.462 175.859 176.300 0.035 0.000 1.261 264 M CA -0.013 55.346 55.300 0.097 0.000 1.106 264 M CB 0.456 33.135 32.600 0.130 0.000 1.612 264 M HN 0.844 nan 8.290 nan 0.000 0.470 265 c N 3.228 121.837 118.600 0.015 0.000 2.355 265 c HA 0.448 5.018 4.570 -0.000 0.000 0.332 265 c C 0.632 174.688 174.090 -0.058 0.000 1.255 265 c CA -1.046 55.263 56.329 -0.033 0.000 1.792 265 c CB 1.304 43.779 42.510 -0.060 0.000 2.300 265 c HN 0.651 nan 8.230 nan 0.000 0.515 266 Q N 1.368 121.130 119.800 -0.064 0.000 2.354 266 Q HA 0.535 4.875 4.340 -0.000 0.000 0.244 266 Q C 0.576 176.530 176.000 -0.077 0.000 0.969 266 Q CA 0.888 56.644 55.803 -0.080 0.000 0.885 266 Q CB 1.077 29.776 28.738 -0.064 0.000 1.241 266 Q HN 1.228 nan 8.270 nan 0.000 0.461 267 G N 1.153 109.902 108.800 -0.085 0.000 2.707 267 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 267 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 267 G C 0.060 174.939 174.900 -0.035 0.000 1.315 267 G CA -0.286 44.781 45.100 -0.055 0.000 0.832 267 G HN 0.609 nan 8.290 nan 0.000 0.573 268 Q N -0.705 119.097 119.800 0.003 0.000 2.432 268 Q HA 0.371 4.711 4.340 -0.000 0.000 0.205 268 Q C 1.167 177.209 176.000 0.071 0.000 0.945 268 Q CA 1.165 56.999 55.803 0.051 0.000 0.924 268 Q CB 0.454 29.240 28.738 0.080 0.000 1.016 268 Q HN 0.725 nan 8.270 nan 0.000 0.503 269 S N 0.344 116.061 115.700 0.028 0.000 2.543 269 S HA 0.441 4.911 4.470 -0.000 0.000 0.271 269 S C -1.950 172.634 174.600 -0.028 0.000 1.148 269 S CA -0.810 57.402 58.200 0.020 0.000 0.914 269 S CB 1.259 64.479 63.200 0.034 0.000 1.096 269 S HN 0.183 nan 8.310 nan 0.000 0.471 270 N N 2.399 121.059 118.700 -0.067 0.000 2.542 270 N HA 0.206 4.946 4.740 -0.000 0.000 0.288 270 N C 0.034 175.455 175.510 -0.148 0.000 1.115 270 N CA -0.407 52.582 53.050 -0.102 0.000 0.924 270 N CB 1.853 40.266 38.487 -0.124 0.000 1.526 270 N HN 0.381 nan 8.380 nan 0.000 0.515 271 K N 1.344 121.678 120.400 -0.111 0.000 2.439 271 K HA 0.062 4.382 4.320 -0.000 0.000 0.197 271 K C 1.465 177.974 176.600 -0.152 0.000 1.041 271 K CA 0.749 56.968 56.287 -0.113 0.000 0.970 271 K CB -0.018 32.443 32.500 -0.066 0.000 0.773 271 K HN 0.573 nan 8.250 nan 0.000 0.479 272 Q N -0.816 118.878 119.800 -0.176 0.000 2.432 272 Q HA 0.111 4.451 4.340 -0.000 0.000 0.205 272 Q C 1.264 176.995 176.000 -0.448 0.000 0.945 272 Q CA 0.538 56.225 55.803 -0.194 0.000 0.924 272 Q CB -0.181 28.483 28.738 -0.123 0.000 1.016 272 Q HN 0.503 nan 8.270 nan 0.000 0.503 273 c N -1.036 117.173 118.600 -0.651 0.000 3.015 273 c HA 0.207 4.777 4.570 -0.000 0.000 0.161 273 c C 2.448 175.853 174.090 -1.143 0.000 2.859 273 c CA 0.167 55.610 56.329 -1.476 0.000 1.951 273 c CB -0.022 41.960 42.510 -0.880 0.000 3.072 273 c HN 0.455 nan 8.230 nan 0.000 0.388 274 S N 1.472 116.773 115.700 -0.664 0.000 2.423 274 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 274 S C 1.651 176.198 174.600 -0.089 0.000 1.014 274 S CA 1.383 59.501 58.200 -0.136 0.000 0.965 274 S CB -0.752 62.510 63.200 0.102 0.000 0.785 274 S HN 0.855 nan 8.310 nan 0.000 0.495 275 A N 1.482 124.230 122.820 -0.119 0.000 2.067 275 A HA 0.333 4.653 4.320 -0.000 0.000 0.219 275 A C 2.157 179.702 177.584 -0.065 0.000 1.158 275 A CA 1.051 53.057 52.037 -0.052 0.000 0.661 275 A CB -1.243 17.735 19.000 -0.037 0.000 0.801 275 A HN 0.647 nan 8.150 nan 0.000 0.452 276 G N -0.313 108.414 108.800 -0.122 0.000 2.920 276 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.208 276 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.208 276 G C 0.277 175.151 174.900 -0.042 0.000 1.159 276 G CA -0.419 44.628 45.100 -0.089 0.000 0.784 276 G HN 0.392 nan 8.290 nan 0.000 0.535 277 N N 1.946 120.635 118.700 -0.019 0.000 2.359 277 N HA 0.068 4.808 4.740 -0.000 0.000 0.261 277 N C 0.872 176.383 175.510 0.001 0.000 1.267 277 N CA 0.542 53.602 53.050 0.015 0.000 0.864 277 N CB 0.963 39.469 38.487 0.032 0.000 1.063 277 N HN 0.339 nan 8.380 nan 0.000 0.474 278 T N -1.743 112.810 114.554 -0.001 0.000 2.902 278 T HA 0.205 4.555 4.350 -0.000 0.000 0.280 278 T C 1.601 176.296 174.700 -0.008 0.000 0.992 278 T CA -0.849 61.247 62.100 -0.006 0.000 1.015 278 T CB 0.880 69.743 68.868 -0.009 0.000 1.044 278 T HN 0.159 nan 8.240 nan 0.000 0.520 279 L N 1.286 122.504 121.223 -0.009 0.000 2.013 279 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 279 L C 3.127 179.989 176.870 -0.013 0.000 1.073 279 L CA 2.169 57.003 54.840 -0.009 0.000 0.753 279 L CB -1.548 40.505 42.059 -0.008 0.000 0.890 279 L HN 0.809 nan 8.230 nan 0.000 0.432 280 L N -1.189 120.025 121.223 -0.016 0.000 2.012 280 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 280 L C 2.679 179.532 176.870 -0.028 0.000 1.073 280 L CA 2.670 57.497 54.840 -0.021 0.000 0.748 280 L CB -1.161 40.885 42.059 -0.022 0.000 0.891 280 L HN 0.682 nan 8.230 nan 0.000 0.431 281 Q N -0.695 119.087 119.800 -0.030 0.000 2.084 281 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 281 Q C 2.144 178.119 176.000 -0.042 0.000 0.978 281 Q CA 2.101 57.877 55.803 -0.045 0.000 0.844 281 Q CB -0.206 28.508 28.738 -0.040 0.000 0.898 281 Q HN 0.897 nan 8.270 nan 0.000 0.426 282 Q N 0.716 120.502 119.800 -0.024 0.000 2.415 282 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 282 Q C 0.343 176.337 176.000 -0.010 0.000 0.946 282 Q CA -0.036 55.758 55.803 -0.014 0.000 0.951 282 Q CB -0.137 28.599 28.738 -0.003 0.000 1.026 282 Q HN 0.186 nan 8.270 nan 0.000 0.510 283 V N 0.154 120.059 119.914 -0.015 0.000 2.614 283 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 283 V C -0.246 175.843 176.094 -0.008 0.000 1.049 283 V CA -0.159 62.134 62.300 -0.011 0.000 1.038 283 V CB 0.723 32.538 31.823 -0.013 0.000 0.980 283 V HN 0.612 nan 8.190 nan 0.000 0.481 284 N N 2.490 121.191 118.700 0.001 0.000 3.222 284 N HA -0.129 4.611 4.740 -0.000 0.000 0.251 284 N C 0.152 175.680 175.510 0.030 0.000 1.091 284 N CA 0.820 53.877 53.050 0.011 0.000 0.670 284 N CB -1.362 37.129 38.487 0.005 0.000 1.076 284 N HN 0.593 nan 8.380 nan 0.000 0.577 285 V N 0.871 120.802 119.914 0.028 0.000 2.233 285 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 285 V C 2.407 178.552 176.094 0.084 0.000 1.050 285 V CA 1.898 64.220 62.300 0.038 0.000 1.010 285 V CB -0.377 31.452 31.823 0.010 0.000 0.637 285 V HN 0.541 nan 8.190 nan 0.000 0.444 286 I N 0.907 121.525 120.570 0.080 0.000 2.142 286 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 286 I C 2.688 178.892 176.117 0.146 0.000 1.078 286 I CA 2.132 63.509 61.300 0.127 0.000 1.343 286 I CB -1.947 36.105 38.000 0.087 0.000 1.046 286 I HN 0.424 nan 8.210 nan 0.000 0.405 287 G N 1.212 110.065 108.800 0.089 0.000 2.418 287 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 287 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 287 G C 1.444 176.409 174.900 0.108 0.000 1.158 287 G CA 0.575 45.718 45.100 0.071 0.000 0.771 287 G HN 0.338 nan 8.290 nan 0.000 0.545 288 N N 0.127 118.909 118.700 0.137 0.000 2.309 288 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 288 N C 1.759 177.483 175.510 0.357 0.000 1.018 288 N CA 0.978 54.150 53.050 0.202 0.000 0.876 288 N CB -0.427 38.116 38.487 0.095 0.000 0.972 288 N HN 0.476 nan 8.380 nan 0.000 0.434 289 H N 0.350 119.555 119.070 0.225 0.000 2.546 289 H HA 0.191 4.747 4.556 -0.000 0.000 0.277 289 H C 1.595 177.195 175.328 0.453 0.000 1.004 289 H CA 0.707 56.976 56.048 0.368 0.000 1.231 289 H CB -0.015 29.896 29.762 0.249 0.000 1.382 289 H HN 0.129 nan 8.280 nan 0.000 0.580 290 L N -0.549 120.792 121.223 0.197 0.000 2.477 290 L HA 0.105 4.445 4.340 -0.000 0.000 0.220 290 L C 0.384 177.217 176.870 -0.061 0.000 1.106 290 L CA 0.297 55.137 54.840 -0.001 0.000 0.851 290 L CB 0.041 42.066 42.059 -0.056 0.000 0.994 290 L HN 0.176 nan 8.230 nan 0.000 0.462 291 Q N 0.382 120.067 119.800 -0.192 0.000 2.681 291 Q HA 0.178 4.518 4.340 -0.000 0.000 0.222 291 Q C -1.380 174.078 176.000 -0.904 0.000 1.258 291 Q CA -0.066 55.431 55.803 -0.510 0.000 1.014 291 Q CB 0.285 28.680 28.738 -0.572 0.000 1.384 291 Q HN 0.188 nan 8.270 nan 0.000 0.570 292 Y N 1.520 121.583 120.300 -0.395 0.000 2.748 292 Y HA 0.151 4.701 4.550 0.000 0.000 0.359 292 Y C -0.019 175.813 175.900 -0.114 0.000 1.030 292 Y CA -0.640 57.282 58.100 -0.296 0.000 1.169 292 Y CB 0.156 38.548 38.460 -0.114 0.000 1.127 292 Y HN 0.570 nan 8.280 nan 0.000 0.644 293 F N -1.602 118.200 119.950 -0.247 0.000 2.560 293 F HA -0.411 4.116 4.527 0.000 0.000 0.695 293 F C 0.738 176.298 175.800 -0.399 0.000 0.486 293 F CA 1.394 59.242 58.000 -0.255 0.000 0.722 293 F CB -1.397 37.494 39.000 -0.183 0.000 1.608 293 F HN 0.143 nan 8.300 nan 0.000 0.266 294 V N -2.194 117.680 119.914 -0.068 0.000 3.093 294 V HA 0.762 4.882 4.120 -0.000 0.000 0.320 294 V C 0.372 176.375 176.094 -0.152 0.000 1.093 294 V CA -0.489 61.719 62.300 -0.153 0.000 1.016 294 V CB 1.569 33.374 31.823 -0.031 0.000 1.096 294 V HN 0.174 nan 8.190 nan 0.000 0.452 295 T N 2.765 117.235 114.554 -0.139 0.000 2.794 295 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 295 T C -0.153 174.435 174.700 -0.187 0.000 0.949 295 T CA -0.061 61.949 62.100 -0.151 0.000 1.101 295 T CB 0.127 68.927 68.868 -0.112 0.000 0.905 295 T HN 0.797 nan 8.240 nan 0.000 0.516 296 E N 1.255 121.283 120.200 -0.286 0.000 2.248 296 E HA 0.517 4.867 4.350 -0.000 0.000 0.272 296 E C 1.154 177.389 176.600 -0.609 0.000 1.008 296 E CA -0.159 55.946 56.400 -0.491 0.000 0.856 296 E CB 1.583 30.692 29.700 -0.985 0.000 1.120 296 E HN 0.890 nan 8.360 nan 0.000 0.397 297 G N 0.419 108.587 108.800 -1.054 0.000 2.238 297 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 297 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 297 G C -0.159 174.310 174.900 -0.718 0.000 0.996 297 G CA 0.019 44.319 45.100 -1.333 0.000 0.632 297 G HN 0.347 nan 8.290 nan 0.000 0.503 298 V N 0.936 120.627 119.914 -0.373 0.000 2.569 298 V HA 0.518 4.638 4.120 -0.000 0.000 0.301 298 V C 0.658 176.720 176.094 -0.052 0.000 1.044 298 V CA -0.625 61.591 62.300 -0.140 0.000 0.874 298 V CB 1.470 33.230 31.823 -0.105 0.000 1.002 298 V HN 0.632 nan 8.190 nan 0.000 0.424 299 c N 4.749 123.357 118.600 0.013 0.000 2.648 299 c HA 0.559 5.129 4.570 -0.000 0.000 0.419 299 c C 1.586 175.674 174.090 -0.004 0.000 1.352 299 c CA 1.565 57.904 56.329 0.017 0.000 1.816 299 c CB -0.856 41.659 42.510 0.008 0.000 2.598 299 c HN 1.488 nan 8.230 nan 0.000 0.598 300 G N 4.519 113.318 108.800 -0.003 0.000 2.336 300 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.194 300 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.194 300 G C -0.045 174.860 174.900 0.008 0.000 0.999 300 G CA 0.236 45.337 45.100 0.002 0.000 0.669 300 G HN 1.108 nan 8.290 nan 0.000 0.482 301 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 0.011 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