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 3e4w_1_B DATA FIRST_RESID 4 DATA SEQUENCE GLTPDQAIDA IRGTGGAQPG CRALHAKGTL YRGTFTATRD AVMLSAAPHL DATA SEQUENCE DGSTVPALIR FSNGSGNPKQ RDGAPGVRGM AVKFTLPDGS TTDVSAQTAR DATA SEQUENCE LLVSSTPEGF IDLLKAMRPG LTTPLRLATH LLTHPRLLGA LPLLREANRI DATA SEQUENCE PASYATTEYH GLHAFRWIAA DGSARFVRYH LVPTAAEEYL SASDARGKDP DATA SEQUENCE DFLTDELAAR LQDGPVRFDF RVQIAGPTDS TVDPSSAWQS TQIVTVGTVT DATA SEQUENCE ITGPDTEREH GGDIVVFDPM RVTDGIEPSD DPVLRFRTLV YSASVKLRTG DATA SEQUENCE VDR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.904 174.900 0.007 0.000 0.946 4 G CA 0.000 45.101 45.100 0.001 0.000 0.502 5 L N 2.919 124.125 121.223 -0.028 0.000 2.499 5 L HA 0.567 4.907 4.340 0.000 0.000 0.273 5 L C 0.875 177.791 176.870 0.078 0.000 1.195 5 L CA 0.764 55.587 54.840 -0.028 0.000 0.882 5 L CB 0.500 42.439 42.059 -0.200 0.000 1.133 5 L HN 0.846 nan 8.230 nan 0.000 0.483 6 T N 1.932 116.591 114.554 0.175 0.000 2.930 6 T HA 0.583 4.933 4.350 0.000 0.000 0.290 6 T C -2.094 172.816 174.700 0.349 0.000 1.052 6 T CA -1.751 60.498 62.100 0.247 0.000 1.017 6 T CB 1.615 70.565 68.868 0.137 0.000 1.137 6 T HN 0.402 nan 8.240 nan 0.000 0.511 7 P HA -0.043 nan 4.420 nan 0.000 0.215 7 P C 0.963 178.318 177.300 0.092 0.000 1.153 7 P CA 0.944 64.078 63.100 0.056 0.000 0.853 7 P CB 0.031 31.690 31.700 -0.068 0.000 0.788 8 D N -0.818 119.634 120.400 0.087 0.000 2.178 8 D HA -0.158 4.483 4.640 0.000 0.000 0.201 8 D C 2.013 178.368 176.300 0.093 0.000 0.980 8 D CA 1.086 55.129 54.000 0.072 0.000 0.842 8 D CB -0.439 40.395 40.800 0.056 0.000 0.948 8 D HN 0.337 nan 8.370 nan 0.000 0.472 9 Q N 0.198 120.071 119.800 0.122 0.000 2.119 9 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 9 Q C 2.207 178.295 176.000 0.147 0.000 0.972 9 Q CA 1.148 57.022 55.803 0.119 0.000 0.847 9 Q CB -0.033 28.775 28.738 0.116 0.000 0.903 9 Q HN 0.209 nan 8.270 nan 0.000 0.433 10 A N 1.198 124.148 122.820 0.217 0.000 1.902 10 A HA -0.166 4.154 4.320 0.000 0.000 0.217 10 A C 2.008 179.692 177.584 0.167 0.000 1.181 10 A CA 1.042 53.231 52.037 0.253 0.000 0.623 10 A CB -0.443 18.776 19.000 0.365 0.000 0.818 10 A HN 0.232 nan 8.150 nan 0.000 0.443 11 I N 0.710 121.352 120.570 0.120 0.000 2.226 11 I HA -0.205 3.965 4.170 0.000 0.000 0.245 11 I C 1.740 177.900 176.117 0.072 0.000 1.100 11 I CA 1.547 62.897 61.300 0.083 0.000 1.374 11 I CB -1.466 36.567 38.000 0.055 0.000 1.057 11 I HN 0.324 nan 8.210 nan 0.000 0.413 12 D N 1.168 121.611 120.400 0.072 0.000 2.117 12 D HA -0.125 4.515 4.640 0.000 0.000 0.197 12 D C 2.273 178.605 176.300 0.053 0.000 0.987 12 D CA 1.582 55.615 54.000 0.055 0.000 0.829 12 D CB -0.027 40.805 40.800 0.053 0.000 0.961 12 D HN 0.306 nan 8.370 nan 0.000 0.460 13 A N 0.903 123.765 122.820 0.070 0.000 1.902 13 A HA -0.139 4.181 4.320 0.000 0.000 0.217 13 A C 2.401 180.015 177.584 0.050 0.000 1.181 13 A CA 0.868 52.939 52.037 0.057 0.000 0.623 13 A CB -0.706 18.340 19.000 0.077 0.000 0.818 13 A HN 0.175 nan 8.150 nan 0.000 0.443 14 I N -1.045 119.571 120.570 0.077 0.000 2.179 14 I HA -0.259 3.911 4.170 0.000 0.000 0.242 14 I C 2.712 178.853 176.117 0.041 0.000 1.088 14 I CA 1.707 63.049 61.300 0.071 0.000 1.357 14 I CB -0.314 37.742 38.000 0.094 0.000 1.051 14 I HN 0.376 nan 8.210 nan 0.000 0.409 15 R N 1.158 121.681 120.500 0.038 0.000 2.127 15 R HA -0.162 4.178 4.340 0.000 0.000 0.238 15 R C 2.226 178.536 176.300 0.017 0.000 1.134 15 R CA 1.608 57.723 56.100 0.025 0.000 0.975 15 R CB -0.485 29.830 30.300 0.025 0.000 0.865 15 R HN 0.437 nan 8.270 nan 0.000 0.447 16 G N -0.675 108.135 108.800 0.016 0.000 2.443 16 G HA2 -0.247 3.714 3.960 0.000 0.000 0.219 16 G HA3 -0.247 3.714 3.960 0.000 0.000 0.219 16 G C 1.319 176.217 174.900 -0.003 0.000 1.131 16 G CA 1.149 46.253 45.100 0.006 0.000 0.775 16 G HN 0.545 nan 8.290 nan 0.000 0.547 17 T N -3.295 111.257 114.554 -0.004 0.000 3.129 17 T HA 0.407 4.758 4.350 0.000 0.000 0.251 17 T C 1.704 176.400 174.700 -0.006 0.000 1.117 17 T CA 0.941 63.033 62.100 -0.013 0.000 1.034 17 T CB 0.271 69.127 68.868 -0.020 0.000 0.968 17 T HN 1.241 nan 8.240 nan 0.000 0.526 18 G N -0.117 108.684 108.800 0.001 0.000 2.168 18 G HA2 0.013 3.973 3.960 0.000 0.000 0.197 18 G HA3 0.013 3.973 3.960 0.000 0.000 0.197 18 G C 0.448 175.351 174.900 0.005 0.000 0.997 18 G CA -0.218 44.883 45.100 0.002 0.000 0.658 18 G HN 0.944 nan 8.290 nan 0.000 0.513 19 G N -1.127 107.680 108.800 0.011 0.000 2.509 19 G HA2 0.658 4.618 3.960 0.000 0.000 0.269 19 G HA3 0.658 4.618 3.960 0.000 0.000 0.269 19 G C 1.202 176.111 174.900 0.015 0.000 1.416 19 G CA 1.342 46.451 45.100 0.014 0.000 1.052 19 G HN 2.011 nan 8.290 nan 0.000 0.542 20 A N -1.477 121.353 122.820 0.016 0.000 2.791 20 A HA -0.130 4.190 4.320 0.000 0.000 0.292 20 A C 0.692 178.280 177.584 0.007 0.000 1.487 20 A CA 0.980 53.025 52.037 0.013 0.000 0.760 20 A CB -1.890 17.122 19.000 0.020 0.000 1.031 20 A HN 0.516 nan 8.150 nan 0.000 0.503 21 Q N -0.896 118.906 119.800 0.004 0.000 2.340 21 Q HA 0.361 4.702 4.340 0.000 0.000 0.249 21 Q C -2.271 173.728 176.000 -0.002 0.000 0.957 21 Q CA -1.790 54.014 55.803 0.001 0.000 0.882 21 Q CB -0.043 28.695 28.738 0.001 0.000 1.235 21 Q HN 0.430 nan 8.270 nan 0.000 0.439 22 P HA -0.049 nan 4.420 nan 0.000 0.260 22 P C 0.519 177.814 177.300 -0.009 0.000 1.172 22 P CA 1.181 64.278 63.100 -0.005 0.000 0.760 22 P CB 0.177 31.875 31.700 -0.003 0.000 0.773 23 G N 1.594 110.386 108.800 -0.012 0.000 2.168 23 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 23 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 23 G C 0.206 175.093 174.900 -0.022 0.000 0.977 23 G CA 0.071 45.160 45.100 -0.018 0.000 0.659 23 G HN 0.653 nan 8.290 nan 0.000 0.533 24 C N -0.195 119.094 119.300 -0.018 0.000 2.562 24 C HA 0.751 5.211 4.460 0.000 0.000 0.332 24 C C 1.004 175.981 174.990 -0.022 0.000 1.201 24 C CA -1.278 57.729 59.018 -0.019 0.000 1.803 24 C CB 1.393 29.127 27.740 -0.010 0.000 2.328 24 C HN 0.554 nan 8.230 nan 0.000 0.500 25 R N 0.989 121.474 120.500 -0.025 0.000 2.570 25 R HA 0.262 4.602 4.340 0.000 0.000 0.277 25 R C 1.196 177.484 176.300 -0.020 0.000 1.039 25 R CA 0.400 56.477 56.100 -0.039 0.000 1.065 25 R CB 0.301 30.577 30.300 -0.040 0.000 0.964 25 R HN 0.931 nan 8.270 nan 0.000 0.428 26 A N 4.614 127.420 122.820 -0.024 0.000 1.917 26 A HA -0.120 4.200 4.320 0.000 0.000 0.219 26 A C 0.808 178.406 177.584 0.023 0.000 1.182 26 A CA 1.247 53.286 52.037 0.003 0.000 0.633 26 A CB -0.158 18.850 19.000 0.013 0.000 0.819 26 A HN 0.535 nan 8.150 nan 0.000 0.448 27 L N -3.848 117.395 121.223 0.033 0.000 2.309 27 L HA 0.418 4.758 4.340 0.000 0.000 0.261 27 L C -0.041 176.902 176.870 0.121 0.000 1.021 27 L CA -1.133 53.752 54.840 0.075 0.000 0.823 27 L CB 1.181 43.336 42.059 0.159 0.000 1.366 27 L HN 0.455 nan 8.230 nan 0.000 0.423 28 H N 0.520 119.586 119.070 -0.007 0.000 2.770 28 H HA -0.194 4.362 4.556 0.000 0.000 0.309 28 H C 1.102 176.412 175.328 -0.029 0.000 1.206 28 H CA 0.544 56.581 56.048 -0.018 0.000 1.147 28 H CB -0.761 28.968 29.762 -0.055 0.000 1.422 28 H HN 0.834 nan 8.280 nan 0.000 0.420 29 A N 0.783 123.622 122.820 0.032 0.000 1.877 29 A HA -0.131 4.189 4.320 0.000 0.000 0.216 29 A C 1.469 179.063 177.584 0.017 0.000 1.186 29 A CA 1.426 53.473 52.037 0.016 0.000 0.620 29 A CB 0.040 19.042 19.000 0.004 0.000 0.822 29 A HN 0.345 nan 8.150 nan 0.000 0.443 30 K N -0.058 120.356 120.400 0.022 0.000 2.258 30 K HA 0.462 4.783 4.320 0.000 0.000 0.284 30 K C -0.237 176.393 176.600 0.049 0.000 1.051 30 K CA 0.438 56.745 56.287 0.032 0.000 0.923 30 K CB 0.332 32.855 32.500 0.038 0.000 1.046 30 K HN 0.440 nan 8.250 nan 0.000 0.474 31 G N 1.557 110.375 108.800 0.031 0.000 2.466 31 G HA2 0.313 4.273 3.960 0.000 0.000 0.291 31 G HA3 0.313 4.273 3.960 0.000 0.000 0.291 31 G C -1.530 173.361 174.900 -0.015 0.000 1.460 31 G CA -0.611 44.498 45.100 0.014 0.000 0.791 31 G HN 0.443 nan 8.290 nan 0.000 0.505 32 T N 0.533 115.072 114.554 -0.025 0.000 2.912 32 T HA 0.604 4.955 4.350 0.000 0.000 0.299 32 T C -0.239 174.306 174.700 -0.258 0.000 1.052 32 T CA -0.475 61.544 62.100 -0.135 0.000 0.996 32 T CB 1.584 70.380 68.868 -0.119 0.000 1.070 32 T HN 0.470 nan 8.240 nan 0.000 0.465 33 L N 2.775 123.770 121.223 -0.379 0.000 2.334 33 L HA 0.589 4.930 4.340 0.000 0.000 0.277 33 L C -1.074 175.436 176.870 -0.599 0.000 1.075 33 L CA -0.680 53.967 54.840 -0.322 0.000 0.804 33 L CB 0.597 42.551 42.059 -0.174 0.000 1.174 33 L HN 0.658 nan 8.230 nan 0.000 0.438 34 Y N 1.506 121.762 120.300 -0.074 0.000 2.545 34 Y HA 0.531 5.082 4.550 0.001 0.000 0.348 34 Y C -0.132 175.736 175.900 -0.053 0.000 1.002 34 Y CA -1.082 56.996 58.100 -0.036 0.000 1.039 34 Y CB 1.684 40.145 38.460 0.002 0.000 1.271 34 Y HN 0.373 nan 8.280 nan 0.000 0.467 35 R N 0.866 121.445 120.500 0.131 0.000 2.540 35 R HA 0.821 5.162 4.340 0.000 0.000 0.287 35 R C -0.141 176.203 176.300 0.075 0.000 0.980 35 R CA -0.539 55.600 56.100 0.064 0.000 0.966 35 R CB 1.603 31.931 30.300 0.048 0.000 1.106 35 R HN 0.995 nan 8.270 nan 0.000 0.480 36 G N -0.206 108.621 108.800 0.045 0.000 2.494 36 G HA2 0.369 4.330 3.960 0.000 0.000 0.308 36 G HA3 0.369 4.330 3.960 0.000 0.000 0.308 36 G C -1.247 173.694 174.900 0.068 0.000 1.263 36 G CA -0.281 44.856 45.100 0.061 0.000 0.840 36 G HN 0.592 nan 8.290 nan 0.000 0.479 37 T N -2.650 111.967 114.554 0.106 0.000 2.864 37 T HA 0.751 5.101 4.350 0.000 0.000 0.299 37 T C -1.654 173.202 174.700 0.260 0.000 1.166 37 T CA -0.686 61.506 62.100 0.153 0.000 1.007 37 T CB 2.370 71.305 68.868 0.112 0.000 1.219 37 T HN 1.443 nan 8.240 nan 0.000 0.506 38 F N 0.549 120.600 119.950 0.168 0.000 2.556 38 F HA 0.706 5.233 4.527 0.001 0.000 0.314 38 F C -1.193 174.719 175.800 0.185 0.000 1.106 38 F CA -0.273 57.874 58.000 0.244 0.000 0.911 38 F CB 2.375 41.673 39.000 0.497 0.000 1.190 38 F HN 0.819 nan 8.300 nan 0.000 0.448 39 T N 5.073 119.137 114.554 -0.817 0.000 2.928 39 T HA 0.740 5.091 4.350 0.000 0.000 0.296 39 T C -0.554 173.575 174.700 -0.952 0.000 1.000 39 T CA -0.476 61.245 62.100 -0.631 0.000 0.989 39 T CB 1.392 70.103 68.868 -0.263 0.000 1.005 39 T HN 0.836 nan 8.240 nan 0.000 0.442 40 A N 2.655 125.074 122.820 -0.669 0.000 2.287 40 A HA 0.756 5.077 4.320 0.000 0.000 0.273 40 A C 0.972 178.445 177.584 -0.185 0.000 1.091 40 A CA -0.619 51.195 52.037 -0.371 0.000 0.817 40 A CB 0.015 18.945 19.000 -0.116 0.000 1.069 40 A HN 0.887 nan 8.150 nan 0.000 0.492 41 T N -1.440 113.060 114.554 -0.089 0.000 2.726 41 T HA 0.213 4.563 4.350 0.000 0.000 0.294 41 T C 1.163 175.837 174.700 -0.043 0.000 1.013 41 T CA 0.131 62.201 62.100 -0.049 0.000 0.996 41 T CB 0.470 69.332 68.868 -0.010 0.000 1.016 41 T HN 0.698 nan 8.240 nan 0.000 0.529 42 R N 0.478 120.961 120.500 -0.029 0.000 2.115 42 R HA -0.105 4.236 4.340 0.000 0.000 0.230 42 R C 1.525 177.815 176.300 -0.016 0.000 1.111 42 R CA 1.806 57.891 56.100 -0.025 0.000 0.976 42 R CB -0.351 29.939 30.300 -0.017 0.000 0.870 42 R HN 0.878 nan 8.270 nan 0.000 0.445 43 D N -0.591 119.806 120.400 -0.005 0.000 2.349 43 D HA -0.021 4.620 4.640 0.000 0.000 0.215 43 D C 1.405 177.714 176.300 0.014 0.000 1.016 43 D CA 0.622 54.625 54.000 0.006 0.000 0.870 43 D CB 0.134 40.943 40.800 0.015 0.000 0.917 43 D HN 0.252 nan 8.370 nan 0.000 0.524 44 A N 1.255 124.078 122.820 0.006 0.000 1.978 44 A HA -0.121 4.200 4.320 0.000 0.000 0.220 44 A C 2.325 179.902 177.584 -0.012 0.000 1.170 44 A CA 1.182 53.231 52.037 0.019 0.000 0.636 44 A CB -0.937 18.057 19.000 -0.009 0.000 0.810 44 A HN 0.210 nan 8.150 nan 0.000 0.448 45 V N -0.174 119.717 119.914 -0.039 0.000 2.867 45 V HA -0.211 3.909 4.120 0.000 0.000 0.260 45 V C 2.132 178.211 176.094 -0.024 0.000 1.099 45 V CA 2.119 64.386 62.300 -0.055 0.000 1.122 45 V CB -0.540 31.253 31.823 -0.051 0.000 0.708 45 V HN 0.640 nan 8.190 nan 0.000 0.490 46 M N -1.268 118.335 119.600 0.005 0.000 2.492 46 M HA 0.045 4.525 4.480 0.000 0.000 0.262 46 M C 1.686 178.016 176.300 0.050 0.000 1.090 46 M CA 1.304 56.617 55.300 0.021 0.000 1.110 46 M CB -0.008 32.607 32.600 0.025 0.000 1.407 46 M HN 0.309 nan 8.290 nan 0.000 0.470 47 L N -1.821 119.454 121.223 0.086 0.000 2.357 47 L HA 0.161 4.501 4.340 0.000 0.000 0.211 47 L C 0.989 177.966 176.870 0.179 0.000 1.075 47 L CA 0.068 55.020 54.840 0.187 0.000 0.830 47 L CB 0.272 42.531 42.059 0.333 0.000 0.996 47 L HN 0.070 nan 8.230 nan 0.000 0.467 48 S N -1.404 114.295 115.700 -0.001 0.000 2.537 48 S HA 0.614 5.084 4.470 0.000 0.000 0.270 48 S C -0.031 174.443 174.600 -0.211 0.000 1.142 48 S CA -0.131 57.955 58.200 -0.190 0.000 0.870 48 S CB 1.976 64.784 63.200 -0.653 0.000 1.112 48 S HN 0.071 nan 8.310 nan 0.000 0.466 49 A N 2.439 125.153 122.820 -0.177 0.000 2.275 49 A HA 0.668 4.988 4.320 0.000 0.000 0.212 49 A C 1.058 178.544 177.584 -0.163 0.000 1.201 49 A CA 0.455 52.410 52.037 -0.136 0.000 0.843 49 A CB -0.804 18.146 19.000 -0.084 0.000 0.873 49 A HN 1.377 nan 8.150 nan 0.000 0.492 50 A N 0.939 123.603 122.820 -0.259 0.000 2.567 50 A HA 0.382 4.703 4.320 0.000 0.000 0.240 50 A C -0.896 176.596 177.584 -0.153 0.000 1.053 50 A CA -0.546 51.364 52.037 -0.212 0.000 0.755 50 A CB -0.018 18.780 19.000 -0.337 0.000 0.978 50 A HN 0.233 nan 8.150 nan 0.000 0.507 51 P HA -0.227 nan 4.420 nan 0.000 0.216 51 P C 1.094 178.415 177.300 0.034 0.000 1.153 51 P CA 1.957 65.060 63.100 0.006 0.000 0.858 51 P CB -0.122 31.597 31.700 0.032 0.000 0.789 52 H N -1.274 117.734 119.070 -0.103 0.000 2.559 52 H HA 0.087 4.644 4.556 0.000 0.000 0.273 52 H C 1.182 176.531 175.328 0.035 0.000 1.000 52 H CA 0.682 56.707 56.048 -0.038 0.000 1.195 52 H CB -1.067 28.592 29.762 -0.171 0.000 1.368 52 H HN 0.215 nan 8.280 nan 0.000 0.592 53 L N 1.744 122.699 121.223 -0.447 0.000 2.769 53 L HA 0.067 4.407 4.340 0.000 0.000 0.240 53 L C 1.091 177.853 176.870 -0.180 0.000 1.163 53 L CA 0.241 54.874 54.840 -0.345 0.000 0.962 53 L CB 0.297 41.996 42.059 -0.599 0.000 1.258 53 L HN 0.153 nan 8.230 nan 0.000 0.513 54 D N -0.408 119.920 120.400 -0.120 0.000 2.340 54 D HA 0.044 4.684 4.640 0.000 0.000 0.220 54 D C 1.433 177.697 176.300 -0.061 0.000 1.039 54 D CA 0.787 54.738 54.000 -0.081 0.000 0.866 54 D CB 0.540 41.304 40.800 -0.060 0.000 0.913 54 D HN 0.201 nan 8.370 nan 0.000 0.523 55 G N -0.042 108.717 108.800 -0.069 0.000 2.201 55 G HA2 -0.242 3.718 3.960 0.000 0.000 0.212 55 G HA3 -0.242 3.718 3.960 0.000 0.000 0.212 55 G C 0.401 175.266 174.900 -0.058 0.000 0.994 55 G CA 0.232 45.289 45.100 -0.071 0.000 0.644 55 G HN 0.771 nan 8.290 nan 0.000 0.508 56 S N -0.122 115.559 115.700 -0.032 0.000 2.645 56 S HA 0.661 5.131 4.470 0.000 0.000 0.266 56 S C 0.102 174.702 174.600 0.000 0.000 1.258 56 S CA 0.502 58.697 58.200 -0.008 0.000 0.990 56 S CB 1.734 64.941 63.200 0.013 0.000 0.967 56 S HN 0.528 nan 8.310 nan 0.000 0.556 57 T N 1.849 116.413 114.554 0.017 0.000 2.749 57 T HA 0.557 4.907 4.350 0.000 0.000 0.287 57 T C 0.029 174.786 174.700 0.095 0.000 0.970 57 T CA -0.576 61.547 62.100 0.038 0.000 0.980 57 T CB 0.519 69.401 68.868 0.022 0.000 0.924 57 T HN 0.870 nan 8.240 nan 0.000 0.456 58 V N 2.294 122.315 119.914 0.178 0.000 2.919 58 V HA 0.790 4.910 4.120 0.000 0.000 0.316 58 V C -2.966 173.251 176.094 0.206 0.000 1.077 58 V CA -3.348 59.073 62.300 0.201 0.000 0.977 58 V CB 1.485 33.474 31.823 0.278 0.000 1.039 58 V HN 0.454 nan 8.190 nan 0.000 0.441 59 P HA 0.508 nan 4.420 nan 0.000 0.271 59 P C -0.825 176.524 177.300 0.080 0.000 1.218 59 P CA 0.235 63.389 63.100 0.090 0.000 0.780 59 P CB 0.867 32.595 31.700 0.046 0.000 0.901 60 A N 2.846 125.674 122.820 0.013 0.000 2.381 60 A HA 0.619 4.939 4.320 0.000 0.000 0.299 60 A C -1.604 175.899 177.584 -0.135 0.000 1.049 60 A CA -0.553 51.404 52.037 -0.132 0.000 0.715 60 A CB 0.758 19.684 19.000 -0.123 0.000 1.222 60 A HN 0.504 nan 8.150 nan 0.000 0.428 61 L N 3.201 124.315 121.223 -0.181 0.000 2.313 61 L HA 0.823 5.163 4.340 0.000 0.000 0.283 61 L C -1.328 175.472 176.870 -0.117 0.000 1.013 61 L CA -0.302 54.481 54.840 -0.095 0.000 0.816 61 L CB 1.035 43.055 42.059 -0.065 0.000 1.236 61 L HN 0.561 nan 8.230 nan 0.000 0.419 62 I N 4.616 125.092 120.570 -0.157 0.000 2.509 62 I HA 0.572 4.742 4.170 0.000 0.000 0.293 62 I C -0.339 175.542 176.117 -0.394 0.000 1.020 62 I CA -0.452 60.607 61.300 -0.401 0.000 1.088 62 I CB 1.908 39.584 38.000 -0.540 0.000 1.267 62 I HN 0.538 nan 8.210 nan 0.000 0.430 63 R N 5.105 125.166 120.500 -0.732 0.000 2.439 63 R HA 0.611 4.951 4.340 0.000 0.000 0.310 63 R C -1.803 174.045 176.300 -0.754 0.000 0.955 63 R CA -0.427 55.334 56.100 -0.564 0.000 0.853 63 R CB 0.971 30.969 30.300 -0.503 0.000 1.171 63 R HN 0.464 nan 8.270 nan 0.000 0.449 64 F N 2.588 122.295 119.950 -0.406 0.000 2.421 64 F HA 0.464 4.992 4.527 0.000 0.000 0.337 64 F C 0.429 175.878 175.800 -0.585 0.000 1.105 64 F CA -0.037 57.524 58.000 -0.732 0.000 1.049 64 F CB 2.096 40.374 39.000 -1.203 0.000 1.139 64 F HN 0.638 nan 8.300 nan 0.000 0.479 65 S N 2.217 117.807 115.700 -0.182 0.000 2.656 65 S HA 0.430 4.900 4.470 0.000 0.000 0.273 65 S C -1.601 173.157 174.600 0.263 0.000 1.168 65 S CA -1.168 57.075 58.200 0.072 0.000 0.817 65 S CB 1.910 65.185 63.200 0.124 0.000 1.146 65 S HN 0.565 nan 8.310 nan 0.000 0.475 66 N N -0.402 118.402 118.700 0.173 0.000 2.430 66 N HA 0.348 5.088 4.740 0.000 0.000 0.292 66 N C 1.158 176.556 175.510 -0.187 0.000 1.051 66 N CA 0.020 53.117 53.050 0.078 0.000 0.917 66 N CB 1.746 40.267 38.487 0.058 0.000 1.164 66 N HN 0.913 nan 8.380 nan 0.000 0.484 67 G N 1.567 110.147 108.800 -0.365 0.000 2.509 67 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 67 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 67 G C 0.773 175.414 174.900 -0.432 0.000 1.124 67 G CA 0.320 44.884 45.100 -0.893 0.000 0.776 67 G HN 0.576 nan 8.290 nan 0.000 0.547 68 S N -0.303 115.281 115.700 -0.193 0.000 2.566 68 S HA 0.359 4.829 4.470 0.000 0.000 0.280 68 S C 1.712 176.274 174.600 -0.064 0.000 1.343 68 S CA 0.247 58.394 58.200 -0.089 0.000 1.036 68 S CB 1.155 64.329 63.200 -0.044 0.000 0.866 68 S HN 0.243 nan 8.310 nan 0.000 0.526 69 G N 2.864 111.648 108.800 -0.026 0.000 2.920 69 G HA2 0.002 3.962 3.960 0.000 0.000 0.208 69 G HA3 0.002 3.962 3.960 0.000 0.000 0.208 69 G C 0.503 175.401 174.900 -0.004 0.000 1.159 69 G CA -0.248 44.849 45.100 -0.005 0.000 0.784 69 G HN 0.679 nan 8.290 nan 0.000 0.535 70 N N 1.156 119.851 118.700 -0.008 0.000 2.408 70 N HA 0.193 4.933 4.740 0.000 0.000 0.257 70 N C -1.206 174.305 175.510 0.001 0.000 1.064 70 N CA -2.292 50.757 53.050 -0.002 0.000 0.952 70 N CB 2.218 40.704 38.487 -0.001 0.000 1.093 70 N HN -0.062 nan 8.380 nan 0.000 0.490 71 P HA -0.082 nan 4.420 nan 0.000 0.225 71 P C -0.010 177.297 177.300 0.011 0.000 1.148 71 P CA 1.138 64.241 63.100 0.006 0.000 0.779 71 P CB 0.411 32.113 31.700 0.003 0.000 0.780 72 K N -0.418 119.988 120.400 0.011 0.000 2.437 72 K HA 0.102 4.423 4.320 0.000 0.000 0.205 72 K C 0.734 177.344 176.600 0.017 0.000 1.026 72 K CA -0.355 55.941 56.287 0.015 0.000 1.153 72 K CB 0.024 32.532 32.500 0.014 0.000 0.863 72 K HN -0.003 nan 8.250 nan 0.000 0.502 73 Q N 2.216 122.025 119.800 0.015 0.000 2.315 73 Q HA -0.045 4.295 4.340 0.000 0.000 0.289 73 Q C -0.653 175.362 176.000 0.024 0.000 1.044 73 Q CA 0.683 56.495 55.803 0.015 0.000 0.920 73 Q CB 0.510 29.252 28.738 0.008 0.000 1.214 73 Q HN 0.063 nan 8.270 nan 0.000 0.392 74 R N 3.768 124.288 120.500 0.032 0.000 2.298 74 R HA 0.055 4.396 4.340 0.000 0.000 0.310 74 R C 0.224 176.558 176.300 0.057 0.000 1.068 74 R CA -0.453 55.678 56.100 0.052 0.000 0.957 74 R CB 0.610 30.946 30.300 0.060 0.000 1.003 74 R HN 0.758 nan 8.270 nan 0.000 0.454 75 D N 2.596 123.024 120.400 0.048 0.000 2.149 75 D HA -0.125 4.516 4.640 0.000 0.000 0.198 75 D C 1.801 178.211 176.300 0.184 0.000 0.990 75 D CA 1.511 55.494 54.000 -0.027 0.000 0.839 75 D CB -0.092 40.462 40.800 -0.410 0.000 0.948 75 D HN 0.841 nan 8.370 nan 0.000 0.460 76 G N 0.130 109.128 108.800 0.331 0.000 2.559 76 G HA2 0.107 4.067 3.960 0.000 0.000 0.216 76 G HA3 0.107 4.067 3.960 0.000 0.000 0.216 76 G C 0.635 175.613 174.900 0.130 0.000 1.126 76 G CA 0.577 45.843 45.100 0.276 0.000 0.778 76 G HN 0.425 nan 8.290 nan 0.000 0.543 77 A N 0.310 123.187 122.820 0.095 0.000 2.302 77 A HA 0.680 5.000 4.320 0.000 0.000 0.285 77 A C -2.330 175.285 177.584 0.052 0.000 1.105 77 A CA -1.310 50.761 52.037 0.057 0.000 0.816 77 A CB 0.698 19.722 19.000 0.040 0.000 1.067 77 A HN 0.104 nan 8.150 nan 0.000 0.489 78 P HA 0.442 nan 4.420 nan 0.000 0.268 78 P C 0.236 177.553 177.300 0.028 0.000 1.205 78 P CA 0.755 63.874 63.100 0.032 0.000 0.771 78 P CB 0.912 32.623 31.700 0.018 0.000 0.858 79 G N 0.298 109.118 108.800 0.033 0.000 2.340 79 G HA2 0.296 4.257 3.960 0.000 0.000 0.298 79 G HA3 0.296 4.257 3.960 0.000 0.000 0.298 79 G C -1.442 173.489 174.900 0.052 0.000 1.498 79 G CA -0.629 44.489 45.100 0.030 0.000 0.847 79 G HN 0.352 nan 8.290 nan 0.000 0.594 80 V N 1.461 121.408 119.914 0.055 0.000 2.775 80 V HA 0.574 4.694 4.120 0.000 0.000 0.299 80 V C 0.094 176.271 176.094 0.139 0.000 1.062 80 V CA -0.431 61.931 62.300 0.102 0.000 1.063 80 V CB 1.285 33.181 31.823 0.121 0.000 0.994 80 V HN 0.709 nan 8.190 nan 0.000 0.483 81 R N 2.294 122.940 120.500 0.243 0.000 2.740 81 R HA 0.714 5.055 4.340 0.000 0.000 0.282 81 R C -0.073 176.535 176.300 0.513 0.000 0.969 81 R CA -0.542 55.795 56.100 0.394 0.000 0.918 81 R CB 1.758 32.355 30.300 0.494 0.000 1.175 81 R HN 0.860 nan 8.270 nan 0.000 0.464 82 G N 0.573 109.654 108.800 0.469 0.000 2.481 82 G HA2 0.669 4.629 3.960 0.000 0.000 0.315 82 G HA3 0.669 4.629 3.960 0.000 0.000 0.315 82 G C -1.066 173.742 174.900 -0.155 0.000 1.231 82 G CA -0.621 44.629 45.100 0.249 0.000 0.968 82 G HN 0.433 nan 8.290 nan 0.000 0.482 83 M N 1.860 121.139 119.600 -0.535 0.000 2.124 83 M HA 0.658 5.138 4.480 0.000 0.000 0.280 83 M C -1.016 174.763 176.300 -0.867 0.000 0.954 83 M CA -0.614 54.053 55.300 -1.055 0.000 0.958 83 M CB 1.636 33.188 32.600 -1.747 0.000 1.611 83 M HN 0.682 nan 8.290 nan 0.000 0.449 84 A N 4.488 126.698 122.820 -1.016 0.000 2.355 84 A HA 0.857 5.178 4.320 0.000 0.000 0.317 84 A C -1.424 175.524 177.584 -1.061 0.000 1.094 84 A CA -0.612 50.806 52.037 -1.032 0.000 0.764 84 A CB 1.660 19.798 19.000 -1.437 0.000 1.230 84 A HN 0.616 nan 8.150 nan 0.000 0.448 85 V N 2.021 121.550 119.914 -0.642 0.000 2.588 85 V HA 0.517 4.637 4.120 0.000 0.000 0.304 85 V C -0.127 175.751 176.094 -0.361 0.000 1.042 85 V CA -0.713 61.239 62.300 -0.581 0.000 0.877 85 V CB 1.821 33.123 31.823 -0.869 0.000 0.996 85 V HN 0.903 nan 8.190 nan 0.000 0.425 86 K N 4.052 124.286 120.400 -0.276 0.000 2.394 86 K HA 0.600 4.921 4.320 0.000 0.000 0.260 86 K C -1.642 174.719 176.600 -0.397 0.000 0.967 86 K CA -0.446 55.696 56.287 -0.242 0.000 0.855 86 K CB 0.884 33.251 32.500 -0.222 0.000 1.101 86 K HN 0.477 nan 8.250 nan 0.000 0.433 87 F N 1.746 121.584 119.950 -0.187 0.000 2.408 87 F HA 0.275 4.802 4.527 0.000 0.000 0.344 87 F C 0.639 176.350 175.800 -0.149 0.000 1.112 87 F CA -0.592 57.304 58.000 -0.173 0.000 1.096 87 F CB 1.839 40.661 39.000 -0.297 0.000 1.129 87 F HN 0.271 nan 8.300 nan 0.000 0.486 88 T N 4.971 119.578 114.554 0.089 0.000 2.767 88 T HA 0.547 4.897 4.350 0.000 0.000 0.288 88 T C 0.105 174.840 174.700 0.058 0.000 0.963 88 T CA -0.555 61.565 62.100 0.034 0.000 1.019 88 T CB 0.476 69.353 68.868 0.013 0.000 0.923 88 T HN 0.305 nan 8.240 nan 0.000 0.468 89 L N 4.552 125.788 121.223 0.022 0.000 2.416 89 L HA 0.340 4.680 4.340 0.000 0.000 0.262 89 L C -1.278 175.607 176.870 0.023 0.000 1.093 89 L CA -2.497 52.361 54.840 0.030 0.000 0.801 89 L CB 0.538 42.599 42.059 0.003 0.000 1.191 89 L HN 0.352 nan 8.230 nan 0.000 0.459 90 P HA -0.208 nan 4.420 nan 0.000 0.217 90 P C 0.537 177.841 177.300 0.006 0.000 1.151 90 P CA 1.352 64.462 63.100 0.017 0.000 0.849 90 P CB 0.003 31.712 31.700 0.015 0.000 0.787 91 D N -2.472 117.929 120.400 0.001 0.000 2.328 91 D HA 0.091 4.731 4.640 0.000 0.000 0.226 91 D C 1.424 177.719 176.300 -0.009 0.000 1.066 91 D CA 0.644 54.641 54.000 -0.005 0.000 0.861 91 D CB -0.800 39.995 40.800 -0.008 0.000 0.912 91 D HN 0.262 nan 8.370 nan 0.000 0.521 92 G N 0.085 108.881 108.800 -0.008 0.000 2.217 92 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 92 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 92 G C 0.517 175.403 174.900 -0.023 0.000 0.990 92 G CA 0.388 45.480 45.100 -0.014 0.000 0.627 92 G HN 0.824 nan 8.290 nan 0.000 0.522 93 S N 0.142 115.827 115.700 -0.024 0.000 2.608 93 S HA 0.695 5.165 4.470 0.000 0.000 0.261 93 S C 0.275 174.849 174.600 -0.043 0.000 1.314 93 S CA 0.915 59.094 58.200 -0.035 0.000 0.992 93 S CB 1.633 64.813 63.200 -0.033 0.000 0.935 93 S HN 1.738 nan 8.310 nan 0.000 0.564 94 T N -2.190 112.329 114.554 -0.058 0.000 2.906 94 T HA 0.696 5.046 4.350 0.000 0.000 0.295 94 T C -0.615 174.036 174.700 -0.081 0.000 1.075 94 T CA -0.710 61.348 62.100 -0.070 0.000 1.005 94 T CB 1.653 70.466 68.868 -0.093 0.000 1.136 94 T HN 0.804 nan 8.240 nan 0.000 0.498 95 T N 0.865 115.365 114.554 -0.089 0.000 2.916 95 T HA 0.536 4.887 4.350 0.000 0.000 0.298 95 T C -1.859 172.839 174.700 -0.004 0.000 1.031 95 T CA -0.644 61.398 62.100 -0.097 0.000 0.993 95 T CB 1.341 70.066 68.868 -0.239 0.000 1.045 95 T HN 0.698 nan 8.240 nan 0.000 0.454 96 D N 2.030 122.439 120.400 0.014 0.000 2.299 96 D HA 0.622 5.262 4.640 0.000 0.000 0.243 96 D C -0.744 175.596 176.300 0.067 0.000 0.982 96 D CA -0.327 53.715 54.000 0.069 0.000 0.924 96 D CB 2.160 43.018 40.800 0.096 0.000 1.238 96 D HN 0.318 nan 8.370 nan 0.000 0.484 97 V N 0.928 120.862 119.914 0.033 0.000 2.482 97 V HA 0.334 4.454 4.120 0.000 0.000 0.295 97 V C -0.378 175.665 176.094 -0.086 0.000 1.026 97 V CA -0.556 61.716 62.300 -0.047 0.000 0.856 97 V CB 1.791 33.464 31.823 -0.250 0.000 1.001 97 V HN 0.520 nan 8.190 nan 0.000 0.424 98 S N 4.056 119.770 115.700 0.023 0.000 2.449 98 S HA 0.908 5.378 4.470 0.000 0.000 0.310 98 S C -0.343 174.249 174.600 -0.013 0.000 1.096 98 S CA 0.173 58.352 58.200 -0.036 0.000 1.095 98 S CB 1.239 64.489 63.200 0.083 0.000 1.007 98 S HN 1.224 nan 8.310 nan 0.000 0.474 99 A N 3.577 126.331 122.820 -0.110 0.000 2.556 99 A HA 0.860 5.180 4.320 0.000 0.000 0.294 99 A C -1.248 176.377 177.584 0.069 0.000 1.091 99 A CA -0.862 51.174 52.037 -0.002 0.000 0.704 99 A CB 1.808 20.803 19.000 -0.008 0.000 1.300 99 A HN 0.855 nan 8.150 nan 0.000 0.406 100 Q N -1.322 118.606 119.800 0.214 0.000 2.693 100 Q HA 0.588 4.928 4.340 0.000 0.000 0.306 100 Q C 0.328 176.507 176.000 0.298 0.000 0.969 100 Q CA -0.029 55.976 55.803 0.337 0.000 0.757 100 Q CB -0.022 28.885 28.738 0.281 0.000 1.494 100 Q HN 0.813 nan 8.270 nan 0.000 0.459 101 T N -2.701 111.993 114.554 0.235 0.000 2.962 101 T HA 0.186 4.537 4.350 0.000 0.000 0.270 101 T C 0.921 175.757 174.700 0.227 0.000 1.088 101 T CA 0.489 62.666 62.100 0.129 0.000 1.127 101 T CB -0.491 68.417 68.868 0.067 0.000 0.883 101 T HN 0.787 nan 8.240 nan 0.000 0.493 102 A N 1.280 124.226 122.820 0.210 0.000 2.440 102 A HA 0.439 4.759 4.320 0.000 0.000 0.251 102 A C 1.399 179.069 177.584 0.142 0.000 1.089 102 A CA -0.579 51.548 52.037 0.150 0.000 0.779 102 A CB 0.224 19.293 19.000 0.115 0.000 1.022 102 A HN 0.434 nan 8.150 nan 0.000 0.492 103 R N 0.776 121.260 120.500 -0.026 0.000 2.115 103 R HA 0.135 4.475 4.340 0.000 0.000 0.226 103 R C -0.184 176.005 176.300 -0.185 0.000 1.100 103 R CA 0.903 56.821 56.100 -0.304 0.000 0.980 103 R CB -0.152 29.990 30.300 -0.264 0.000 0.875 103 R HN 0.692 nan 8.270 nan 0.000 0.445 104 L N 0.148 121.322 121.223 -0.082 0.000 2.376 104 L HA 0.325 4.665 4.340 0.000 0.000 0.258 104 L C -1.087 175.772 176.870 -0.019 0.000 1.013 104 L CA -1.366 53.431 54.840 -0.071 0.000 0.822 104 L CB 1.948 43.974 42.059 -0.054 0.000 1.388 104 L HN -0.105 nan 8.230 nan 0.000 0.413 105 L N 1.530 122.738 121.223 -0.026 0.000 2.397 105 L HA 0.165 4.505 4.340 0.000 0.000 0.271 105 L C 0.974 177.892 176.870 0.080 0.000 1.148 105 L CA 0.238 55.098 54.840 0.034 0.000 0.825 105 L CB 1.734 43.793 42.059 0.001 0.000 1.117 105 L HN 0.508 nan 8.230 nan 0.000 0.456 106 V N 0.855 120.855 119.914 0.143 0.000 2.913 106 V HA 0.100 4.220 4.120 0.000 0.000 0.260 106 V C 0.879 177.043 176.094 0.117 0.000 1.098 106 V CA 1.097 63.468 62.300 0.118 0.000 1.121 106 V CB -0.631 31.256 31.823 0.107 0.000 0.714 106 V HN 0.761 nan 8.190 nan 0.000 0.487 107 S N -0.623 115.172 115.700 0.158 0.000 2.564 107 S HA 0.541 5.011 4.470 0.000 0.000 0.274 107 S C 0.775 175.443 174.600 0.115 0.000 1.124 107 S CA 0.095 58.377 58.200 0.136 0.000 0.869 107 S CB 2.102 65.407 63.200 0.174 0.000 1.105 107 S HN 0.678 nan 8.310 nan 0.000 0.472 108 S N 1.265 117.021 115.700 0.093 0.000 2.528 108 S HA 0.203 4.674 4.470 0.000 0.000 0.219 108 S C 0.707 175.344 174.600 0.062 0.000 0.985 108 S CA 0.635 58.877 58.200 0.070 0.000 0.914 108 S CB -0.491 62.743 63.200 0.057 0.000 0.776 108 S HN 1.041 nan 8.310 nan 0.000 0.526 109 T N -2.537 112.060 114.554 0.071 0.000 2.906 109 T HA 0.604 4.954 4.350 0.000 0.000 0.295 109 T C -2.805 171.923 174.700 0.047 0.000 1.075 109 T CA -1.820 60.302 62.100 0.037 0.000 1.005 109 T CB 1.611 70.489 68.868 0.017 0.000 1.136 109 T HN -0.245 nan 8.240 nan 0.000 0.498 110 P HA 0.000 nan 4.420 nan 0.000 0.217 110 P C 1.127 178.411 177.300 -0.026 0.000 1.150 110 P CA 0.962 64.013 63.100 -0.081 0.000 0.832 110 P CB 0.113 31.511 31.700 -0.503 0.000 0.787 111 E N -0.436 119.720 120.200 -0.073 0.000 2.058 111 E HA -0.124 4.226 4.350 0.000 0.000 0.194 111 E C 2.306 178.956 176.600 0.082 0.000 0.997 111 E CA 1.686 58.079 56.400 -0.011 0.000 0.801 111 E CB -1.470 28.220 29.700 -0.017 0.000 0.746 111 E HN 0.206 nan 8.360 nan 0.000 0.450 112 G N -0.170 108.695 108.800 0.107 0.000 2.422 112 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 112 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 112 G C 1.458 176.418 174.900 0.102 0.000 1.146 112 G CA 0.629 45.795 45.100 0.110 0.000 0.769 112 G HN 0.255 nan 8.290 nan 0.000 0.547 113 F N 1.080 121.041 119.950 0.018 0.000 2.113 113 F HA 0.016 4.543 4.527 0.000 0.000 0.297 113 F C 2.446 178.257 175.800 0.019 0.000 1.103 113 F CA 0.857 58.873 58.000 0.026 0.000 1.248 113 F CB 0.066 39.109 39.000 0.071 0.000 0.999 113 F HN -0.018 nan 8.300 nan 0.000 0.475 114 I N 0.463 121.169 120.570 0.226 0.000 2.286 114 I HA -0.266 3.904 4.170 0.000 0.000 0.248 114 I C 1.894 178.011 176.117 -0.000 0.000 1.115 114 I CA 1.351 62.731 61.300 0.132 0.000 1.392 114 I CB -1.427 36.667 38.000 0.157 0.000 1.065 114 I HN 0.159 nan 8.210 nan 0.000 0.418 115 D N 0.539 120.951 120.400 0.019 0.000 2.178 115 D HA -0.155 4.485 4.640 0.000 0.000 0.201 115 D C 2.169 178.362 176.300 -0.178 0.000 0.980 115 D CA 0.782 54.798 54.000 0.027 0.000 0.842 115 D CB -0.162 40.752 40.800 0.191 0.000 0.948 115 D HN 0.198 nan 8.370 nan 0.000 0.472 116 L N 0.532 121.522 121.223 -0.388 0.000 2.056 116 L HA -0.065 4.275 4.340 0.000 0.000 0.207 116 L C 2.092 178.672 176.870 -0.483 0.000 1.078 116 L CA 1.322 55.694 54.840 -0.779 0.000 0.749 116 L CB -0.547 41.101 42.059 -0.686 0.000 0.901 116 L HN -0.001 nan 8.230 nan 0.000 0.433 117 L N -0.702 120.292 121.223 -0.381 0.000 2.046 117 L HA -0.234 4.107 4.340 0.000 0.000 0.208 117 L C 2.613 179.395 176.870 -0.148 0.000 1.077 117 L CA 1.454 56.147 54.840 -0.245 0.000 0.747 117 L CB -0.576 41.392 42.059 -0.151 0.000 0.896 117 L HN 0.273 nan 8.230 nan 0.000 0.432 118 K N 0.058 120.389 120.400 -0.115 0.000 2.026 118 K HA -0.140 4.180 4.320 0.000 0.000 0.208 118 K C 2.156 178.710 176.600 -0.077 0.000 1.048 118 K CA 1.411 57.661 56.287 -0.061 0.000 0.929 118 K CB -0.253 32.234 32.500 -0.022 0.000 0.713 118 K HN 0.269 nan 8.250 nan 0.000 0.439 119 A N 0.837 123.580 122.820 -0.129 0.000 2.067 119 A HA -0.100 4.220 4.320 0.000 0.000 0.219 119 A C 1.911 179.427 177.584 -0.113 0.000 1.158 119 A CA 1.247 53.215 52.037 -0.114 0.000 0.661 119 A CB -0.396 18.497 19.000 -0.178 0.000 0.801 119 A HN 0.220 nan 8.150 nan 0.000 0.452 120 M N -1.053 118.462 119.600 -0.141 0.000 2.541 120 M HA 0.062 4.542 4.480 0.000 0.000 0.252 120 M C 1.033 177.293 176.300 -0.068 0.000 1.125 120 M CA 0.062 55.296 55.300 -0.110 0.000 1.091 120 M CB -0.010 32.509 32.600 -0.136 0.000 1.420 120 M HN 0.297 nan 8.290 nan 0.000 0.486 121 R N 2.800 123.266 120.500 -0.057 0.000 2.486 121 R HA 0.013 4.353 4.340 0.000 0.000 0.303 121 R C -2.389 173.896 176.300 -0.024 0.000 0.958 121 R CA -1.035 55.045 56.100 -0.033 0.000 1.077 121 R CB 0.080 30.366 30.300 -0.023 0.000 0.921 121 R HN -0.088 nan 8.270 nan 0.000 0.406 122 P HA 0.058 nan 4.420 nan 0.000 0.261 122 P C -0.548 176.747 177.300 -0.009 0.000 1.203 122 P CA 0.308 63.400 63.100 -0.013 0.000 0.767 122 P CB 1.230 32.924 31.700 -0.010 0.000 0.785 123 G N 1.588 110.384 108.800 -0.008 0.000 2.815 123 G HA2 0.300 4.261 3.960 0.000 0.000 0.305 123 G HA3 0.300 4.261 3.960 0.000 0.000 0.305 123 G C 0.173 175.072 174.900 -0.002 0.000 1.277 123 G CA -0.708 44.390 45.100 -0.004 0.000 0.795 123 G HN 0.330 nan 8.290 nan 0.000 0.528 124 L N 0.185 121.408 121.223 -0.000 0.000 2.341 124 L HA 0.151 4.491 4.340 0.000 0.000 0.214 124 L C 2.042 178.912 176.870 0.001 0.000 1.115 124 L CA 1.684 56.524 54.840 0.001 0.000 0.820 124 L CB 0.022 42.081 42.059 0.002 0.000 0.944 124 L HN 0.641 nan 8.230 nan 0.000 0.452 125 T N -6.745 107.810 114.554 0.001 0.000 3.339 125 T HA 0.120 4.470 4.350 0.000 0.000 0.292 125 T C 1.165 175.866 174.700 0.002 0.000 1.012 125 T CA -0.108 61.993 62.100 0.003 0.000 0.937 125 T CB 0.173 69.045 68.868 0.006 0.000 1.164 125 T HN -0.077 nan 8.240 nan 0.000 0.509 126 T N 3.460 118.012 114.554 -0.003 0.000 2.624 126 T HA -0.087 4.263 4.350 0.000 0.000 0.268 126 T C -0.727 173.969 174.700 -0.006 0.000 1.041 126 T CA 1.929 64.024 62.100 -0.009 0.000 1.159 126 T CB -1.425 67.434 68.868 -0.014 0.000 0.863 126 T HN 0.374 nan 8.240 nan 0.000 0.434 127 P HA -0.042 nan 4.420 nan 0.000 0.216 127 P C 1.577 178.882 177.300 0.009 0.000 1.150 127 P CA 0.626 63.726 63.100 0.001 0.000 0.843 127 P CB -0.119 31.581 31.700 0.001 0.000 0.787 128 L N -0.698 120.531 121.223 0.010 0.000 2.072 128 L HA -0.011 4.329 4.340 0.000 0.000 0.205 128 L C 2.304 179.189 176.870 0.025 0.000 1.079 128 L CA 1.686 56.535 54.840 0.016 0.000 0.752 128 L CB -0.776 41.290 42.059 0.013 0.000 0.906 128 L HN -0.234 nan 8.230 nan 0.000 0.436 129 R N -0.850 119.664 120.500 0.023 0.000 2.096 129 R HA -0.108 4.233 4.340 0.000 0.000 0.235 129 R C 2.214 178.547 176.300 0.055 0.000 1.127 129 R CA 1.553 57.673 56.100 0.035 0.000 0.968 129 R CB -0.425 29.886 30.300 0.018 0.000 0.861 129 R HN 0.384 nan 8.270 nan 0.000 0.440 130 L N -0.226 121.016 121.223 0.032 0.000 2.109 130 L HA -0.096 4.244 4.340 0.000 0.000 0.207 130 L C 2.639 179.560 176.870 0.085 0.000 1.086 130 L CA 1.026 55.891 54.840 0.041 0.000 0.760 130 L CB -0.521 41.538 42.059 -0.001 0.000 0.910 130 L HN 0.222 nan 8.230 nan 0.000 0.437 131 A N -0.323 122.531 122.820 0.057 0.000 1.933 131 A HA -0.187 4.133 4.320 0.000 0.000 0.218 131 A C 2.347 179.971 177.584 0.066 0.000 1.175 131 A CA 2.256 54.324 52.037 0.052 0.000 0.628 131 A CB -0.844 18.175 19.000 0.031 0.000 0.814 131 A HN 0.373 nan 8.150 nan 0.000 0.444 132 T N -1.403 113.195 114.554 0.072 0.000 2.746 132 T HA -0.151 4.199 4.350 0.000 0.000 0.267 132 T C 1.856 176.621 174.700 0.108 0.000 1.039 132 T CA 1.838 63.980 62.100 0.070 0.000 1.142 132 T CB -0.411 68.496 68.868 0.065 0.000 0.866 132 T HN 0.769 nan 8.240 nan 0.000 0.444 133 H N 1.030 120.141 119.070 0.068 0.000 2.321 133 H HA 0.064 4.621 4.556 0.000 0.000 0.300 133 H C 2.032 177.476 175.328 0.192 0.000 1.087 133 H CA 1.336 57.472 56.048 0.147 0.000 1.319 133 H CB -0.471 29.324 29.762 0.056 0.000 1.379 133 H HN 0.228 nan 8.280 nan 0.000 0.501 134 L N -0.231 121.090 121.223 0.162 0.000 2.042 134 L HA -0.195 4.145 4.340 0.000 0.000 0.210 134 L C 2.417 179.307 176.870 0.033 0.000 1.076 134 L CA 1.111 56.007 54.840 0.093 0.000 0.749 134 L CB -0.426 41.681 42.059 0.081 0.000 0.893 134 L HN 0.340 nan 8.230 nan 0.000 0.432 135 L N -1.003 120.231 121.223 0.017 0.000 2.141 135 L HA -0.130 4.210 4.340 0.000 0.000 0.209 135 L C 2.307 179.132 176.870 -0.075 0.000 1.094 135 L CA 1.087 55.916 54.840 -0.018 0.000 0.763 135 L CB -0.666 41.387 42.059 -0.010 0.000 0.908 135 L HN 0.219 nan 8.230 nan 0.000 0.437 136 T N -2.118 112.364 114.554 -0.119 0.000 3.088 136 T HA 0.004 4.354 4.350 0.000 0.000 0.259 136 T C 0.446 174.764 174.700 -0.637 0.000 1.122 136 T CA 0.660 62.573 62.100 -0.311 0.000 1.095 136 T CB -0.137 68.554 68.868 -0.295 0.000 0.930 136 T HN 0.296 nan 8.240 nan 0.000 0.508 137 H N 0.056 119.009 119.070 -0.196 0.000 2.429 137 H HA 0.204 4.761 4.556 0.000 0.000 0.231 137 H C -2.187 173.088 175.328 -0.088 0.000 1.416 137 H CA -1.680 54.266 56.048 -0.170 0.000 1.443 137 H CB 1.360 30.949 29.762 -0.290 0.000 1.591 137 H HN 0.079 nan 8.280 nan 0.000 0.507 138 P HA -0.235 nan 4.420 nan 0.000 0.219 138 P C 1.592 178.905 177.300 0.022 0.000 1.158 138 P CA 1.546 64.645 63.100 -0.001 0.000 0.895 138 P CB 0.235 31.923 31.700 -0.019 0.000 0.792 139 R N -1.119 119.401 120.500 0.033 0.000 2.316 139 R HA -0.098 4.242 4.340 0.000 0.000 0.232 139 R C 1.950 178.274 176.300 0.042 0.000 1.137 139 R CA 0.812 56.934 56.100 0.037 0.000 1.012 139 R CB -0.680 29.648 30.300 0.046 0.000 0.859 139 R HN 0.336 nan 8.270 nan 0.000 0.474 140 L N -0.513 120.740 121.223 0.051 0.000 2.357 140 L HA 0.016 4.357 4.340 0.000 0.000 0.211 140 L C 2.014 178.907 176.870 0.038 0.000 1.075 140 L CA 0.188 55.058 54.840 0.051 0.000 0.830 140 L CB -0.158 41.945 42.059 0.074 0.000 0.996 140 L HN 0.136 nan 8.230 nan 0.000 0.467 141 L N 0.313 121.556 121.223 0.033 0.000 2.197 141 L HA -0.166 4.174 4.340 0.000 0.000 0.215 141 L C 1.449 178.330 176.870 0.018 0.000 1.095 141 L CA 1.279 56.133 54.840 0.023 0.000 0.764 141 L CB -0.651 41.417 42.059 0.016 0.000 0.897 141 L HN 0.337 nan 8.230 nan 0.000 0.436 142 G N -1.450 107.361 108.800 0.017 0.000 4.804 142 G HA2 0.488 4.448 3.960 0.000 0.000 0.310 142 G HA3 0.488 4.448 3.960 0.000 0.000 0.310 142 G C 0.392 175.300 174.900 0.013 0.000 1.389 142 G CA 0.445 45.552 45.100 0.013 0.000 1.106 142 G HN 0.259 nan 8.290 nan 0.000 0.595 143 A N 0.353 123.182 122.820 0.015 0.000 2.628 143 A HA 0.364 4.685 4.320 0.000 0.000 0.267 143 A C 1.558 179.147 177.584 0.009 0.000 1.159 143 A CA 0.000 52.046 52.037 0.014 0.000 0.972 143 A CB 0.063 19.076 19.000 0.023 0.000 1.211 143 A HN 0.468 nan 8.150 nan 0.000 0.576 144 L N 1.185 122.412 121.223 0.007 0.000 2.021 144 L HA -0.066 4.274 4.340 0.000 0.000 0.215 144 L C -0.871 175.996 176.870 -0.006 0.000 1.074 144 L CA 2.907 57.748 54.840 0.001 0.000 0.760 144 L CB -1.109 40.951 42.059 0.000 0.000 0.889 144 L HN 0.173 nan 8.230 nan 0.000 0.433 145 P HA -0.179 nan 4.420 nan 0.000 0.215 145 P C 2.107 179.395 177.300 -0.020 0.000 1.157 145 P CA 1.640 64.730 63.100 -0.017 0.000 0.868 145 P CB -0.054 31.638 31.700 -0.014 0.000 0.788 146 L N -1.698 119.518 121.223 -0.013 0.000 2.093 146 L HA -0.120 4.220 4.340 0.000 0.000 0.208 146 L C 2.337 179.205 176.870 -0.004 0.000 1.085 146 L CA 0.880 55.713 54.840 -0.012 0.000 0.755 146 L CB -0.840 41.214 42.059 -0.008 0.000 0.904 146 L HN 0.003 nan 8.230 nan 0.000 0.435 147 L N -0.078 121.145 121.223 0.001 0.000 2.027 147 L HA -0.164 4.176 4.340 0.000 0.000 0.206 147 L C 2.764 179.632 176.870 -0.004 0.000 1.074 147 L CA 1.719 56.563 54.840 0.006 0.000 0.745 147 L CB -1.051 41.011 42.059 0.007 0.000 0.898 147 L HN 0.284 nan 8.230 nan 0.000 0.433 148 R N -0.250 120.241 120.500 -0.016 0.000 2.073 148 R HA -0.210 4.130 4.340 0.000 0.000 0.234 148 R C 2.121 178.390 176.300 -0.051 0.000 1.134 148 R CA 1.462 57.544 56.100 -0.030 0.000 0.952 148 R CB -0.258 30.021 30.300 -0.036 0.000 0.850 148 R HN 0.421 nan 8.270 nan 0.000 0.433 149 E N 0.608 120.772 120.200 -0.060 0.000 2.085 149 E HA -0.214 4.136 4.350 0.000 0.000 0.194 149 E C 1.848 178.414 176.600 -0.056 0.000 0.994 149 E CA 1.330 57.675 56.400 -0.092 0.000 0.801 149 E CB -0.046 29.613 29.700 -0.068 0.000 0.743 149 E HN 0.381 nan 8.360 nan 0.000 0.453 150 A N 0.832 123.648 122.820 -0.005 0.000 2.015 150 A HA -0.114 4.206 4.320 0.000 0.000 0.219 150 A C 1.679 179.285 177.584 0.038 0.000 1.163 150 A CA 1.173 53.232 52.037 0.038 0.000 0.646 150 A CB -0.192 18.843 19.000 0.058 0.000 0.806 150 A HN 0.259 nan 8.150 nan 0.000 0.448 151 N N -0.332 118.376 118.700 0.013 0.000 2.235 151 N HA 0.076 4.816 4.740 0.000 0.000 0.209 151 N C -0.084 175.435 175.510 0.016 0.000 1.122 151 N CA -0.084 52.978 53.050 0.021 0.000 0.845 151 N CB 0.332 38.827 38.487 0.014 0.000 1.004 151 N HN 0.465 nan 8.380 nan 0.000 0.499 152 R N 0.431 120.923 120.500 -0.013 0.000 2.811 152 R HA 0.115 4.455 4.340 0.000 0.000 0.265 152 R C -0.091 176.273 176.300 0.107 0.000 1.026 152 R CA 0.114 56.207 56.100 -0.013 0.000 1.142 152 R CB 0.560 30.730 30.300 -0.217 0.000 1.027 152 R HN -0.070 nan 8.270 nan 0.000 0.465 153 I N 4.235 124.898 120.570 0.156 0.000 2.306 153 I HA 0.184 4.355 4.170 0.000 0.000 0.288 153 I C -1.873 174.406 176.117 0.269 0.000 1.036 153 I CA -2.381 59.030 61.300 0.185 0.000 1.221 153 I CB 1.083 39.180 38.000 0.161 0.000 1.385 153 I HN 0.385 nan 8.210 nan 0.000 0.472 154 P HA 0.143 nan 4.420 nan 0.000 0.277 154 P C 0.203 177.521 177.300 0.030 0.000 1.240 154 P CA -0.399 62.719 63.100 0.029 0.000 0.798 154 P CB 1.471 33.127 31.700 -0.073 0.000 0.979 155 A N 1.648 124.425 122.820 -0.072 0.000 2.066 155 A HA 0.096 4.417 4.320 0.000 0.000 0.218 155 A C 1.095 178.706 177.584 0.045 0.000 1.157 155 A CA 1.205 53.261 52.037 0.031 0.000 0.670 155 A CB -0.437 18.525 19.000 -0.063 0.000 0.804 155 A HN 0.657 nan 8.150 nan 0.000 0.453 156 S N -3.732 111.904 115.700 -0.107 0.000 2.543 156 S HA 0.453 4.923 4.470 0.000 0.000 0.274 156 S C 0.027 174.503 174.600 -0.207 0.000 1.149 156 S CA -0.584 57.516 58.200 -0.167 0.000 0.866 156 S CB 0.141 63.277 63.200 -0.106 0.000 1.111 156 S HN 0.235 nan 8.310 nan 0.000 0.457 157 Y N 1.934 122.074 120.300 -0.267 0.000 2.403 157 Y HA -0.031 4.520 4.550 0.000 0.000 0.291 157 Y C 2.435 178.216 175.900 -0.198 0.000 1.143 157 Y CA 1.223 59.103 58.100 -0.367 0.000 1.257 157 Y CB 0.041 37.886 38.460 -1.025 0.000 0.984 157 Y HN 0.791 nan 8.280 nan 0.000 0.550 158 A N -0.724 122.079 122.820 -0.029 0.000 2.208 158 A HA -0.033 4.287 4.320 0.000 0.000 0.209 158 A C 1.541 179.113 177.584 -0.019 0.000 1.161 158 A CA 1.270 53.363 52.037 0.092 0.000 0.782 158 A CB -0.653 18.328 19.000 -0.032 0.000 0.816 158 A HN 0.331 nan 8.150 nan 0.000 0.477 159 T N -3.426 111.096 114.554 -0.054 0.000 3.308 159 T HA 0.438 4.789 4.350 0.000 0.000 0.270 159 T C -0.018 174.547 174.700 -0.225 0.000 0.992 159 T CA 0.247 62.249 62.100 -0.165 0.000 0.931 159 T CB -0.096 68.633 68.868 -0.231 0.000 1.142 159 T HN 0.130 nan 8.240 nan 0.000 0.525 160 T N 1.122 115.653 114.554 -0.038 0.000 2.843 160 T HA 0.510 4.860 4.350 0.000 0.000 0.302 160 T C -1.761 172.940 174.700 0.002 0.000 1.232 160 T CA -0.771 61.310 62.100 -0.031 0.000 1.009 160 T CB 2.058 70.900 68.868 -0.042 0.000 1.254 160 T HN 0.562 nan 8.240 nan 0.000 0.504 161 E N 1.223 121.376 120.200 -0.079 0.000 2.222 161 E HA 0.635 4.986 4.350 0.000 0.000 0.267 161 E C -1.475 174.825 176.600 -0.499 0.000 0.963 161 E CA -0.815 55.541 56.400 -0.073 0.000 0.837 161 E CB 1.386 31.107 29.700 0.036 0.000 1.183 161 E HN 0.531 nan 8.360 nan 0.000 0.403 162 Y N -0.396 119.801 120.300 -0.171 0.000 2.536 162 Y HA 0.395 4.945 4.550 0.000 0.000 0.347 162 Y C -0.127 175.493 175.900 -0.467 0.000 1.000 162 Y CA -0.933 57.013 58.100 -0.256 0.000 1.051 162 Y CB 1.901 40.294 38.460 -0.112 0.000 1.259 162 Y HN 0.469 nan 8.280 nan 0.000 0.468 163 H N 0.073 119.296 119.070 0.255 0.000 2.679 163 H HA 0.304 4.860 4.556 0.000 0.000 0.360 163 H C 0.444 175.805 175.328 0.055 0.000 1.105 163 H CA -0.534 55.606 56.048 0.152 0.000 1.196 163 H CB 2.167 32.023 29.762 0.157 0.000 1.636 163 H HN 0.962 nan 8.280 nan 0.000 0.531 164 G N 1.478 110.345 108.800 0.112 0.000 2.623 164 G HA2 0.028 3.988 3.960 0.000 0.000 0.214 164 G HA3 0.028 3.988 3.960 0.000 0.000 0.214 164 G C 1.186 176.038 174.900 -0.080 0.000 1.138 164 G CA 0.398 45.558 45.100 0.100 0.000 0.794 164 G HN 0.735 nan 8.290 nan 0.000 0.535 165 L N -1.062 120.056 121.223 -0.175 0.000 3.888 165 L HA -0.257 4.084 4.340 0.000 0.000 0.362 165 L C 0.620 177.237 176.870 -0.421 0.000 0.963 165 L CA 1.639 56.278 54.840 -0.335 0.000 2.926 165 L CB -1.706 40.117 42.059 -0.394 0.000 0.851 165 L HN 0.349 nan 8.230 nan 0.000 0.728 166 H N 0.654 119.633 119.070 -0.153 0.000 2.629 166 H HA 0.579 5.136 4.556 0.000 0.000 0.357 166 H C 0.451 175.568 175.328 -0.351 0.000 1.121 166 H CA 0.257 56.141 56.048 -0.273 0.000 1.406 166 H CB 0.876 30.415 29.762 -0.371 0.000 1.456 166 H HN 0.385 nan 8.280 nan 0.000 0.579 167 A N 2.867 125.581 122.820 -0.176 0.000 2.327 167 A HA 0.517 4.837 4.320 0.000 0.000 0.283 167 A C -0.828 176.664 177.584 -0.153 0.000 1.127 167 A CA -0.220 51.809 52.037 -0.014 0.000 0.810 167 A CB -0.018 19.153 19.000 0.286 0.000 1.066 167 A HN 0.487 nan 8.150 nan 0.000 0.492 168 F N 0.271 120.275 119.950 0.089 0.000 2.551 168 F HA 0.516 5.044 4.527 0.000 0.000 0.316 168 F C 0.557 176.403 175.800 0.077 0.000 1.089 168 F CA -0.511 57.565 58.000 0.127 0.000 0.915 168 F CB 2.055 41.142 39.000 0.145 0.000 1.186 168 F HN 0.623 nan 8.300 nan 0.000 0.456 169 R N 2.304 122.863 120.500 0.099 0.000 2.202 169 R HA 0.244 4.584 4.340 0.000 0.000 0.334 169 R C -1.690 174.732 176.300 0.205 0.000 1.036 169 R CA -0.439 55.461 56.100 -0.333 0.000 0.878 169 R CB 0.480 30.408 30.300 -0.621 0.000 1.067 169 R HN 0.580 nan 8.270 nan 0.000 0.457 170 W N 6.144 127.375 121.300 -0.116 0.000 2.391 170 W HA 0.414 5.074 4.660 0.000 0.000 0.311 170 W C -0.310 176.170 176.519 -0.065 0.000 1.087 170 W CA -0.659 56.668 57.345 -0.030 0.000 1.209 170 W CB 0.790 30.259 29.460 0.017 0.000 1.273 170 W HN 0.411 nan 8.180 nan 0.000 0.482 171 I N 3.749 124.366 120.570 0.078 0.000 2.436 171 I HA 0.544 4.714 4.170 0.000 0.000 0.289 171 I C 0.416 176.527 176.117 -0.010 0.000 1.010 171 I CA -0.962 60.352 61.300 0.023 0.000 1.098 171 I CB 1.174 39.172 38.000 -0.003 0.000 1.266 171 I HN 0.392 nan 8.210 nan 0.000 0.434 172 A N 4.101 126.924 122.820 0.006 0.000 2.242 172 A HA 0.748 5.068 4.320 0.000 0.000 0.304 172 A C 1.294 178.868 177.584 -0.017 0.000 1.100 172 A CA 0.139 52.169 52.037 -0.012 0.000 0.860 172 A CB 0.704 19.710 19.000 0.009 0.000 1.168 172 A HN 0.890 nan 8.150 nan 0.000 0.503 173 A N 0.049 122.856 122.820 -0.023 0.000 2.024 173 A HA -0.147 4.173 4.320 0.000 0.000 0.220 173 A C 1.307 178.885 177.584 -0.009 0.000 1.164 173 A CA 2.143 54.169 52.037 -0.019 0.000 0.643 173 A CB -0.740 18.247 19.000 -0.021 0.000 0.806 173 A HN 0.871 nan 8.150 nan 0.000 0.451 174 D N -2.135 118.263 120.400 -0.004 0.000 2.349 174 D HA 0.255 4.895 4.640 0.000 0.000 0.224 174 D C 1.197 177.500 176.300 0.004 0.000 1.029 174 D CA 0.928 54.929 54.000 0.001 0.000 0.879 174 D CB -0.684 40.119 40.800 0.005 0.000 0.906 174 D HN 0.782 nan 8.370 nan 0.000 0.528 175 G N 0.177 108.979 108.800 0.003 0.000 2.179 175 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 175 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 175 G C 0.428 175.335 174.900 0.012 0.000 0.977 175 G CA 0.484 45.588 45.100 0.006 0.000 0.641 175 G HN 0.847 nan 8.290 nan 0.000 0.533 176 S N -0.187 115.523 115.700 0.016 0.000 2.592 176 S HA 0.838 5.309 4.470 0.000 0.000 0.271 176 S C 0.226 174.843 174.600 0.028 0.000 1.326 176 S CA 0.736 58.950 58.200 0.024 0.000 1.024 176 S CB 2.207 65.424 63.200 0.028 0.000 0.921 176 S HN 2.035 nan 8.310 nan 0.000 0.527 177 A N 1.567 124.405 122.820 0.030 0.000 2.556 177 A HA 0.911 5.231 4.320 0.000 0.000 0.294 177 A C -0.701 176.898 177.584 0.025 0.000 1.091 177 A CA -1.130 50.917 52.037 0.018 0.000 0.704 177 A CB 1.513 20.495 19.000 -0.029 0.000 1.300 177 A HN 1.132 nan 8.150 nan 0.000 0.406 178 R N 0.353 120.856 120.500 0.005 0.000 2.629 178 R HA 0.531 4.871 4.340 0.000 0.000 0.266 178 R C -2.266 174.018 176.300 -0.028 0.000 1.051 178 R CA -0.531 55.595 56.100 0.044 0.000 0.895 178 R CB 0.218 30.564 30.300 0.078 0.000 1.246 178 R HN 0.438 nan 8.270 nan 0.000 0.459 179 F N 1.208 121.204 119.950 0.076 0.000 2.394 179 F HA 0.551 5.078 4.527 0.000 0.000 0.340 179 F C 0.767 176.649 175.800 0.137 0.000 1.105 179 F CA -0.151 57.920 58.000 0.118 0.000 1.124 179 F CB 1.947 41.025 39.000 0.131 0.000 1.145 179 F HN 0.442 nan 8.300 nan 0.000 0.505 180 V N 0.962 121.016 119.914 0.233 0.000 3.078 180 V HA 0.704 4.824 4.120 0.000 0.000 0.311 180 V C -0.855 175.243 176.094 0.006 0.000 1.138 180 V CA -1.247 61.115 62.300 0.104 0.000 1.007 180 V CB 2.225 33.831 31.823 -0.362 0.000 1.045 180 V HN 0.742 nan 8.190 nan 0.000 0.432 181 R N 1.534 121.990 120.500 -0.073 0.000 2.589 181 R HA 0.591 4.931 4.340 0.000 0.000 0.293 181 R C -1.373 174.815 176.300 -0.186 0.000 0.963 181 R CA -0.575 55.329 56.100 -0.328 0.000 0.905 181 R CB 2.208 32.154 30.300 -0.589 0.000 1.144 181 R HN 0.847 nan 8.270 nan 0.000 0.459 182 Y N 2.109 122.307 120.300 -0.171 0.000 2.299 182 Y HA 0.277 4.828 4.550 0.000 0.000 0.326 182 Y C 0.499 176.210 175.900 -0.315 0.000 1.164 182 Y CA -0.731 57.350 58.100 -0.032 0.000 1.234 182 Y CB 1.188 39.735 38.460 0.144 0.000 1.219 182 Y HN 0.294 nan 8.280 nan 0.000 0.497 183 H N 4.069 123.429 119.070 0.483 0.000 2.877 183 H HA 0.342 4.898 4.556 0.000 0.000 0.347 183 H C -1.250 174.269 175.328 0.318 0.000 1.042 183 H CA -0.770 55.487 56.048 0.348 0.000 1.276 183 H CB 2.002 31.973 29.762 0.349 0.000 1.681 183 H HN 0.587 nan 8.280 nan 0.000 0.521 184 L N 3.860 125.268 121.223 0.309 0.000 2.295 184 L HA 0.319 4.659 4.340 0.000 0.000 0.281 184 L C 0.184 177.353 176.870 0.498 0.000 1.018 184 L CA -1.070 53.970 54.840 0.334 0.000 0.841 184 L CB 1.265 43.383 42.059 0.099 0.000 1.218 184 L HN 0.319 nan 8.230 nan 0.000 0.424 185 V N 2.345 122.544 119.914 0.475 0.000 2.483 185 V HA 0.687 4.807 4.120 0.000 0.000 0.295 185 V C -2.392 173.803 176.094 0.169 0.000 1.035 185 V CA -2.218 60.285 62.300 0.339 0.000 0.896 185 V CB 1.330 33.281 31.823 0.213 0.000 0.986 185 V HN 0.436 nan 8.190 nan 0.000 0.447 186 P HA 0.219 nan 4.420 nan 0.000 0.274 186 P C 0.628 177.749 177.300 -0.298 0.000 1.231 186 P CA 0.147 62.834 63.100 -0.688 0.000 0.790 186 P CB 1.463 32.787 31.700 -0.626 0.000 0.951 187 T N -1.792 112.587 114.554 -0.291 0.000 3.067 187 T HA 0.238 4.588 4.350 0.000 0.000 0.257 187 T C 0.998 175.623 174.700 -0.125 0.000 1.105 187 T CA 0.020 62.041 62.100 -0.132 0.000 1.104 187 T CB -0.321 68.499 68.868 -0.079 0.000 0.925 187 T HN 0.511 nan 8.240 nan 0.000 0.498 188 A N 1.401 124.112 122.820 -0.182 0.000 2.351 188 A HA 0.768 5.088 4.320 0.000 0.000 0.257 188 A C 0.751 178.264 177.584 -0.117 0.000 1.087 188 A CA -0.358 51.598 52.037 -0.135 0.000 0.798 188 A CB -0.136 18.773 19.000 -0.151 0.000 1.033 188 A HN 0.757 nan 8.150 nan 0.000 0.488 189 A N 1.372 124.141 122.820 -0.085 0.000 2.511 189 A HA 0.364 4.684 4.320 0.000 0.000 0.242 189 A C 0.381 177.907 177.584 -0.097 0.000 1.069 189 A CA -0.109 51.888 52.037 -0.067 0.000 0.763 189 A CB -0.188 18.784 19.000 -0.048 0.000 1.001 189 A HN 0.832 nan 8.150 nan 0.000 0.498 190 E N 0.590 120.746 120.200 -0.073 0.000 2.392 190 E HA 0.252 4.602 4.350 0.000 0.000 0.264 190 E C -0.154 176.318 176.600 -0.213 0.000 1.024 190 E CA 0.335 56.655 56.400 -0.134 0.000 0.903 190 E CB 0.650 30.371 29.700 0.035 0.000 0.963 190 E HN 0.673 nan 8.360 nan 0.000 0.432 191 E N 2.456 122.343 120.200 -0.521 0.000 2.335 191 E HA 0.300 4.650 4.350 0.000 0.000 0.280 191 E C -1.808 174.332 176.600 -0.766 0.000 0.918 191 E CA -0.466 55.685 56.400 -0.415 0.000 0.765 191 E CB 1.038 30.605 29.700 -0.220 0.000 1.218 191 E HN 0.362 nan 8.360 nan 0.000 0.425 192 Y N 1.580 121.877 120.300 -0.005 0.000 2.605 192 Y HA 0.512 5.063 4.550 0.000 0.000 0.343 192 Y C -0.425 175.470 175.900 -0.007 0.000 1.036 192 Y CA -0.959 57.141 58.100 -0.000 0.000 1.065 192 Y CB 1.601 40.060 38.460 -0.001 0.000 1.288 192 Y HN 0.340 nan 8.280 nan 0.000 0.481 193 L N 1.755 123.068 121.223 0.151 0.000 2.325 193 L HA 0.538 4.879 4.340 0.000 0.000 0.278 193 L C 0.048 176.950 176.870 0.053 0.000 1.023 193 L CA -0.971 53.900 54.840 0.052 0.000 0.811 193 L CB 1.807 43.856 42.059 -0.018 0.000 1.249 193 L HN 0.767 nan 8.230 nan 0.000 0.431 194 S N 1.227 116.938 115.700 0.018 0.000 2.584 194 S HA 0.197 4.668 4.470 0.000 0.000 0.270 194 S C 1.206 175.806 174.600 0.000 0.000 1.346 194 S CA -0.097 58.109 58.200 0.010 0.000 1.018 194 S CB 1.435 64.633 63.200 -0.002 0.000 0.899 194 S HN 0.735 nan 8.310 nan 0.000 0.542 195 A N 1.699 124.521 122.820 0.002 0.000 1.978 195 A HA -0.077 4.244 4.320 0.000 0.000 0.220 195 A C 2.437 180.014 177.584 -0.012 0.000 1.170 195 A CA 1.976 54.014 52.037 0.000 0.000 0.636 195 A CB -1.428 17.573 19.000 0.001 0.000 0.810 195 A HN 0.956 nan 8.150 nan 0.000 0.448 196 S N -0.188 115.501 115.700 -0.017 0.000 2.344 196 S HA -0.182 4.288 4.470 0.000 0.000 0.217 196 S C 1.722 176.297 174.600 -0.042 0.000 1.033 196 S CA 1.576 59.761 58.200 -0.025 0.000 1.017 196 S CB -0.509 62.678 63.200 -0.022 0.000 0.941 196 S HN 0.610 nan 8.310 nan 0.000 0.430 197 D N 1.377 121.745 120.400 -0.053 0.000 2.178 197 D HA -0.040 4.601 4.640 0.000 0.000 0.201 197 D C 2.113 178.333 176.300 -0.134 0.000 0.980 197 D CA 1.192 55.140 54.000 -0.088 0.000 0.842 197 D CB -0.438 40.308 40.800 -0.090 0.000 0.948 197 D HN 0.524 nan 8.370 nan 0.000 0.472 198 A N 1.172 123.926 122.820 -0.109 0.000 2.015 198 A HA -0.128 4.192 4.320 0.000 0.000 0.219 198 A C 2.453 179.985 177.584 -0.087 0.000 1.163 198 A CA 1.985 53.945 52.037 -0.127 0.000 0.646 198 A CB -0.728 18.258 19.000 -0.024 0.000 0.806 198 A HN 0.302 nan 8.150 nan 0.000 0.448 199 R N -0.573 119.894 120.500 -0.054 0.000 2.096 199 R HA 0.012 4.352 4.340 0.000 0.000 0.235 199 R C 2.264 178.539 176.300 -0.042 0.000 1.127 199 R CA 1.856 57.938 56.100 -0.031 0.000 0.968 199 R CB -1.882 28.405 30.300 -0.022 0.000 0.861 199 R HN 0.716 nan 8.270 nan 0.000 0.440 200 G N 0.621 109.379 108.800 -0.070 0.000 2.985 200 G HA2 0.073 4.034 3.960 0.000 0.000 0.209 200 G HA3 0.073 4.034 3.960 0.000 0.000 0.209 200 G C 0.342 175.186 174.900 -0.092 0.000 1.165 200 G CA -0.336 44.723 45.100 -0.068 0.000 0.776 200 G HN 0.352 nan 8.290 nan 0.000 0.541 201 K N 1.419 121.731 120.400 -0.146 0.000 2.202 201 K HA 0.117 4.438 4.320 0.000 0.000 0.264 201 K C -0.111 176.486 176.600 -0.006 0.000 1.010 201 K CA -0.483 55.684 56.287 -0.200 0.000 0.940 201 K CB 1.082 33.224 32.500 -0.596 0.000 0.983 201 K HN 0.168 nan 8.250 nan 0.000 0.475 202 D N 2.153 122.592 120.400 0.064 0.000 2.382 202 D HA 0.003 4.643 4.640 0.000 0.000 0.240 202 D C -1.613 174.806 176.300 0.198 0.000 1.146 202 D CA -1.453 52.618 54.000 0.118 0.000 0.897 202 D CB 1.036 41.907 40.800 0.118 0.000 1.197 202 D HN 0.054 nan 8.370 nan 0.000 0.432 203 P HA -0.112 nan 4.420 nan 0.000 0.217 203 P C -0.176 177.182 177.300 0.096 0.000 1.151 203 P CA 1.251 64.417 63.100 0.110 0.000 0.849 203 P CB 0.219 31.959 31.700 0.066 0.000 0.787 204 D N -1.709 118.743 120.400 0.085 0.000 2.755 204 D HA 0.086 4.727 4.640 0.000 0.000 0.257 204 D C 1.004 177.313 176.300 0.014 0.000 1.291 204 D CA -0.344 53.670 54.000 0.023 0.000 0.836 204 D CB -0.694 40.129 40.800 0.039 0.000 1.059 204 D HN 0.237 nan 8.370 nan 0.000 0.486 205 F N -0.174 119.775 119.950 -0.003 0.000 2.250 205 F HA -0.088 4.439 4.527 0.000 0.000 0.301 205 F C 1.458 177.238 175.800 -0.034 0.000 1.077 205 F CA 0.796 58.785 58.000 -0.017 0.000 1.348 205 F CB -0.535 38.446 39.000 -0.032 0.000 1.040 205 F HN -0.055 nan 8.300 nan 0.000 0.509 206 L N 0.262 120.965 121.223 -0.867 0.000 2.217 206 L HA -0.111 4.230 4.340 0.000 0.000 0.211 206 L C 2.383 179.163 176.870 -0.150 0.000 1.107 206 L CA 1.442 55.870 54.840 -0.687 0.000 0.783 206 L CB -1.022 40.385 42.059 -1.087 0.000 0.919 206 L HN 0.253 nan 8.230 nan 0.000 0.442 207 T N -1.174 113.367 114.554 -0.020 0.000 2.770 207 T HA -0.133 4.217 4.350 0.000 0.000 0.263 207 T C 1.416 176.181 174.700 0.109 0.000 1.039 207 T CA 1.237 63.414 62.100 0.128 0.000 1.142 207 T CB -0.176 68.759 68.868 0.112 0.000 0.868 207 T HN 0.299 nan 8.240 nan 0.000 0.435 208 D N 1.023 121.468 120.400 0.075 0.000 2.117 208 D HA -0.102 4.539 4.640 0.000 0.000 0.197 208 D C 2.203 178.550 176.300 0.078 0.000 0.987 208 D CA 0.765 54.814 54.000 0.083 0.000 0.829 208 D CB -0.280 40.573 40.800 0.088 0.000 0.961 208 D HN 0.301 nan 8.370 nan 0.000 0.460 209 E N 0.808 121.050 120.200 0.071 0.000 2.077 209 E HA -0.154 4.196 4.350 0.000 0.000 0.193 209 E C 2.132 178.749 176.600 0.028 0.000 0.989 209 E CA 0.429 56.862 56.400 0.057 0.000 0.800 209 E CB -0.219 29.521 29.700 0.067 0.000 0.746 209 E HN 0.162 nan 8.360 nan 0.000 0.452 210 L N 0.766 122.003 121.223 0.023 0.000 2.141 210 L HA -0.012 4.329 4.340 0.000 0.000 0.209 210 L C 2.298 179.199 176.870 0.052 0.000 1.094 210 L CA 1.926 56.762 54.840 -0.007 0.000 0.763 210 L CB -0.889 41.135 42.059 -0.058 0.000 0.908 210 L HN 0.113 nan 8.230 nan 0.000 0.437 211 A N -0.644 122.243 122.820 0.113 0.000 1.898 211 A HA -0.077 4.243 4.320 0.000 0.000 0.216 211 A C 2.439 180.071 177.584 0.080 0.000 1.181 211 A CA 1.681 53.794 52.037 0.128 0.000 0.620 211 A CB -1.026 18.048 19.000 0.123 0.000 0.819 211 A HN 0.504 nan 8.150 nan 0.000 0.442 212 A N -0.343 122.513 122.820 0.060 0.000 1.898 212 A HA -0.127 4.193 4.320 0.000 0.000 0.216 212 A C 2.245 179.849 177.584 0.032 0.000 1.181 212 A CA 1.655 53.717 52.037 0.043 0.000 0.620 212 A CB -0.485 18.537 19.000 0.037 0.000 0.819 212 A HN 0.559 nan 8.150 nan 0.000 0.442 213 R N -0.318 120.196 120.500 0.023 0.000 2.081 213 R HA -0.051 4.290 4.340 0.000 0.000 0.235 213 R C 1.847 178.157 176.300 0.017 0.000 1.131 213 R CA 1.556 57.661 56.100 0.008 0.000 0.960 213 R CB -0.381 29.911 30.300 -0.013 0.000 0.856 213 R HN 0.502 nan 8.270 nan 0.000 0.436 214 L N 0.581 121.823 121.223 0.031 0.000 2.201 214 L HA -0.129 4.211 4.340 0.000 0.000 0.212 214 L C 2.463 179.363 176.870 0.049 0.000 1.105 214 L CA 0.744 55.613 54.840 0.047 0.000 0.775 214 L CB -0.282 41.824 42.059 0.080 0.000 0.913 214 L HN 0.248 nan 8.230 nan 0.000 0.440 215 Q N -0.491 119.337 119.800 0.048 0.000 2.291 215 Q HA -0.218 4.122 4.340 0.000 0.000 0.205 215 Q C 1.546 177.564 176.000 0.030 0.000 0.970 215 Q CA 1.384 57.212 55.803 0.041 0.000 0.876 215 Q CB -0.162 28.600 28.738 0.039 0.000 0.935 215 Q HN 0.479 nan 8.270 nan 0.000 0.455 216 D N -0.545 119.870 120.400 0.025 0.000 2.213 216 D HA 0.066 4.706 4.640 0.000 0.000 0.205 216 D C 0.376 176.686 176.300 0.017 0.000 0.961 216 D CA 1.040 55.051 54.000 0.018 0.000 0.853 216 D CB 0.446 41.253 40.800 0.012 0.000 0.967 216 D HN 0.245 nan 8.370 nan 0.000 0.496 217 G N -0.941 107.872 108.800 0.022 0.000 2.325 217 G HA2 0.241 4.202 3.960 0.000 0.000 0.297 217 G HA3 0.241 4.202 3.960 0.000 0.000 0.297 217 G C -2.940 171.977 174.900 0.029 0.000 1.448 217 G CA -0.922 44.192 45.100 0.023 0.000 0.838 217 G HN -0.100 nan 8.290 nan 0.000 0.579 218 P HA 0.397 nan 4.420 nan 0.000 0.269 218 P C -0.314 177.011 177.300 0.043 0.000 1.215 218 P CA -0.116 63.013 63.100 0.047 0.000 0.780 218 P CB 1.486 33.217 31.700 0.051 0.000 0.898 219 V N 4.103 124.056 119.914 0.065 0.000 2.435 219 V HA 0.373 4.494 4.120 0.000 0.000 0.290 219 V C 0.755 176.922 176.094 0.122 0.000 1.030 219 V CA -0.503 61.840 62.300 0.071 0.000 0.881 219 V CB 1.191 33.077 31.823 0.105 0.000 0.983 219 V HN 0.511 nan 8.190 nan 0.000 0.445 220 R N 3.653 124.184 120.500 0.052 0.000 2.670 220 R HA 0.689 5.029 4.340 0.000 0.000 0.289 220 R C -1.721 174.570 176.300 -0.014 0.000 0.965 220 R CA -0.518 55.637 56.100 0.091 0.000 0.899 220 R CB 2.275 32.603 30.300 0.047 0.000 1.173 220 R HN 0.519 nan 8.270 nan 0.000 0.456 221 F N 0.615 120.644 119.950 0.133 0.000 2.547 221 F HA 0.258 4.786 4.527 0.001 0.000 0.316 221 F C -0.343 175.577 175.800 0.200 0.000 1.121 221 F CA -0.829 57.266 58.000 0.159 0.000 0.911 221 F CB 2.088 41.178 39.000 0.150 0.000 1.179 221 F HN 0.290 nan 8.300 nan 0.000 0.443 222 D N 3.356 123.958 120.400 0.338 0.000 2.225 222 D HA 0.142 4.782 4.640 0.000 0.000 0.248 222 D C -0.669 175.911 176.300 0.467 0.000 1.096 222 D CA 0.002 54.209 54.000 0.344 0.000 0.863 222 D CB 1.324 42.261 40.800 0.229 0.000 1.156 222 D HN 0.413 nan 8.370 nan 0.000 0.450 223 F N 3.226 123.369 119.950 0.322 0.000 2.413 223 F HA 0.294 4.821 4.527 0.000 0.000 0.359 223 F C 0.266 176.214 175.800 0.247 0.000 1.122 223 F CA -0.758 57.414 58.000 0.286 0.000 1.160 223 F CB 0.407 39.608 39.000 0.335 0.000 1.146 223 F HN 0.021 nan 8.300 nan 0.000 0.514 224 R N 4.808 125.649 120.500 0.569 0.000 2.589 224 R HA 0.572 4.912 4.340 0.000 0.000 0.293 224 R C -1.092 175.374 176.300 0.276 0.000 0.963 224 R CA -0.998 55.286 56.100 0.307 0.000 0.905 224 R CB 2.475 32.962 30.300 0.312 0.000 1.144 224 R HN 0.512 nan 8.270 nan 0.000 0.459 225 V N -0.480 119.486 119.914 0.086 0.000 2.555 225 V HA 0.438 4.558 4.120 0.000 0.000 0.302 225 V C -0.583 175.603 176.094 0.154 0.000 1.038 225 V CA -0.964 61.362 62.300 0.042 0.000 0.887 225 V CB 1.651 33.274 31.823 -0.334 0.000 0.991 225 V HN 0.775 nan 8.190 nan 0.000 0.434 226 Q N 3.656 123.611 119.800 0.259 0.000 2.340 226 Q HA 0.589 4.929 4.340 0.000 0.000 0.259 226 Q C -1.069 175.136 176.000 0.342 0.000 0.964 226 Q CA -0.637 55.360 55.803 0.323 0.000 0.900 226 Q CB 1.457 30.476 28.738 0.468 0.000 1.228 226 Q HN 0.876 nan 8.270 nan 0.000 0.449 227 I N 3.645 124.354 120.570 0.231 0.000 2.352 227 I HA 0.272 4.442 4.170 0.000 0.000 0.290 227 I C 0.519 176.693 176.117 0.094 0.000 1.036 227 I CA -0.591 60.810 61.300 0.168 0.000 1.336 227 I CB 1.222 39.267 38.000 0.076 0.000 1.407 227 I HN 0.715 nan 8.210 nan 0.000 0.497 228 A N 5.268 128.064 122.820 -0.041 0.000 2.587 228 A HA 0.367 4.687 4.320 0.000 0.000 0.235 228 A C 0.721 178.083 177.584 -0.369 0.000 1.044 228 A CA 0.446 52.110 52.037 -0.622 0.000 0.754 228 A CB -0.163 18.448 19.000 -0.648 0.000 0.968 228 A HN 0.889 nan 8.150 nan 0.000 0.509 229 G N 1.214 109.736 108.800 -0.463 0.000 2.511 229 G HA2 0.556 4.516 3.960 0.000 0.000 0.316 229 G HA3 0.556 4.516 3.960 0.000 0.000 0.316 229 G C -1.013 173.729 174.900 -0.263 0.000 1.210 229 G CA -0.719 44.225 45.100 -0.259 0.000 0.969 229 G HN 0.509 nan 8.290 nan 0.000 0.492 230 P HA -0.123 nan 4.420 nan 0.000 0.218 230 P C 1.235 178.443 177.300 -0.153 0.000 1.146 230 P CA 1.955 64.974 63.100 -0.135 0.000 0.813 230 P CB 0.113 31.762 31.700 -0.086 0.000 0.778 231 T N -5.408 109.041 114.554 -0.175 0.000 3.132 231 T HA 0.165 4.516 4.350 0.000 0.000 0.274 231 T C 0.098 174.670 174.700 -0.214 0.000 1.011 231 T CA -0.526 61.482 62.100 -0.153 0.000 0.899 231 T CB -0.337 68.475 68.868 -0.094 0.000 1.089 231 T HN -0.162 nan 8.240 nan 0.000 0.543 232 D N 2.776 122.936 120.400 -0.400 0.000 2.325 232 D HA 0.270 4.910 4.640 0.000 0.000 0.251 232 D C -0.063 175.957 176.300 -0.467 0.000 1.196 232 D CA 0.166 53.750 54.000 -0.694 0.000 0.866 232 D CB 1.633 41.450 40.800 -1.637 0.000 1.101 232 D HN 0.265 nan 8.370 nan 0.000 0.476 233 S N 1.023 116.688 115.700 -0.058 0.000 2.533 233 S HA 0.063 4.534 4.470 0.000 0.000 0.282 233 S C 1.365 176.099 174.600 0.224 0.000 1.304 233 S CA -0.341 57.900 58.200 0.068 0.000 1.063 233 S CB 0.340 63.612 63.200 0.121 0.000 0.881 233 S HN 0.505 nan 8.310 nan 0.000 0.493 234 T N 1.645 116.177 114.554 -0.037 0.000 3.107 234 T HA 0.106 4.457 4.350 0.000 0.000 0.249 234 T C 1.161 175.838 174.700 -0.038 0.000 1.096 234 T CA 0.511 62.563 62.100 -0.080 0.000 1.012 234 T CB -0.197 68.237 68.868 -0.724 0.000 0.977 234 T HN 0.760 nan 8.240 nan 0.000 0.527 235 V N -2.997 116.910 119.914 -0.012 0.000 3.604 235 V HA 0.420 4.540 4.120 0.000 0.000 0.277 235 V C -0.040 176.066 176.094 0.020 0.000 1.399 235 V CA -0.127 62.166 62.300 -0.012 0.000 1.034 235 V CB 0.349 32.153 31.823 -0.031 0.000 0.824 235 V HN 0.262 nan 8.190 nan 0.000 0.439 236 D N 2.743 123.173 120.400 0.049 0.000 2.472 236 D HA 0.403 5.044 4.640 0.000 0.000 0.234 236 D C -1.643 174.676 176.300 0.033 0.000 1.088 236 D CA -2.184 51.846 54.000 0.049 0.000 0.882 236 D CB 2.122 42.954 40.800 0.054 0.000 1.037 236 D HN 0.219 nan 8.370 nan 0.000 0.520 237 P HA -0.067 nan 4.420 nan 0.000 0.242 237 P C 0.732 177.986 177.300 -0.077 0.000 1.197 237 P CA 0.434 63.486 63.100 -0.080 0.000 0.765 237 P CB 0.253 31.906 31.700 -0.078 0.000 0.936 238 S N -2.527 113.166 115.700 -0.012 0.000 2.535 238 S HA 0.112 4.583 4.470 0.000 0.000 0.214 238 S C 1.008 175.616 174.600 0.013 0.000 0.980 238 S CA -0.292 57.911 58.200 0.005 0.000 0.907 238 S CB -0.526 62.699 63.200 0.040 0.000 0.790 238 S HN 0.018 nan 8.310 nan 0.000 0.510 239 S N 1.882 117.598 115.700 0.027 0.000 2.489 239 S HA 0.684 5.154 4.470 0.000 0.000 0.277 239 S C 0.242 174.901 174.600 0.098 0.000 1.230 239 S CA -0.487 57.758 58.200 0.076 0.000 1.053 239 S CB 0.538 63.812 63.200 0.125 0.000 0.955 239 S HN 0.681 nan 8.310 nan 0.000 0.488 240 A N 4.990 127.872 122.820 0.104 0.000 2.477 240 A HA 0.393 4.713 4.320 0.000 0.000 0.246 240 A C -0.522 177.242 177.584 0.299 0.000 1.078 240 A CA -0.230 51.883 52.037 0.126 0.000 0.770 240 A CB 0.017 19.066 19.000 0.081 0.000 1.011 240 A HN 0.823 nan 8.150 nan 0.000 0.494 241 W N 0.530 121.833 121.300 0.005 0.000 2.449 241 W HA 0.437 5.097 4.660 0.000 0.000 0.331 241 W C 1.052 177.575 176.519 0.007 0.000 1.119 241 W CA -0.747 56.603 57.345 0.008 0.000 1.240 241 W CB 1.249 30.724 29.460 0.025 0.000 1.251 241 W HN 0.823 nan 8.180 nan 0.000 0.576 242 Q N 1.213 121.100 119.800 0.145 0.000 2.376 242 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 242 Q C 0.971 177.011 176.000 0.068 0.000 0.921 242 Q CA 0.240 56.087 55.803 0.074 0.000 0.911 242 Q CB 0.380 29.126 28.738 0.013 0.000 1.032 242 Q HN 0.338 nan 8.270 nan 0.000 0.510 243 S N 1.071 116.811 115.700 0.067 0.000 2.546 243 S HA -0.000 4.470 4.470 0.000 0.000 0.290 243 S C 0.910 175.577 174.600 0.112 0.000 1.290 243 S CA 0.280 58.519 58.200 0.064 0.000 1.069 243 S CB 0.619 63.844 63.200 0.041 0.000 0.846 243 S HN 0.394 nan 8.310 nan 0.000 0.495 244 T N 2.133 116.730 114.554 0.073 0.000 3.129 244 T HA 0.269 4.619 4.350 0.000 0.000 0.267 244 T C -0.029 174.712 174.700 0.068 0.000 1.018 244 T CA -0.439 61.702 62.100 0.069 0.000 0.903 244 T CB 0.129 69.024 68.868 0.046 0.000 1.067 244 T HN 0.529 nan 8.240 nan 0.000 0.549 245 Q N 1.920 121.765 119.800 0.075 0.000 2.534 245 Q HA 0.434 4.774 4.340 0.000 0.000 0.223 245 Q C -0.550 175.507 176.000 0.095 0.000 1.239 245 Q CA 0.122 55.966 55.803 0.069 0.000 0.936 245 Q CB -0.059 28.711 28.738 0.053 0.000 1.457 245 Q HN 0.672 nan 8.270 nan 0.000 0.547 246 I N 1.181 121.805 120.570 0.090 0.000 2.406 246 I HA 0.448 4.618 4.170 0.000 0.000 0.290 246 I C -0.375 175.793 176.117 0.087 0.000 0.999 246 I CA -1.033 60.332 61.300 0.108 0.000 1.124 246 I CB 2.072 40.133 38.000 0.102 0.000 1.289 246 I HN 0.044 nan 8.210 nan 0.000 0.441 247 V N 5.137 125.101 119.914 0.083 0.000 2.789 247 V HA 0.477 4.597 4.120 0.000 0.000 0.311 247 V C -0.125 176.013 176.094 0.072 0.000 1.073 247 V CA -0.158 62.182 62.300 0.067 0.000 0.921 247 V CB 2.540 34.393 31.823 0.049 0.000 1.009 247 V HN 0.771 nan 8.190 nan 0.000 0.426 248 T N 5.577 120.179 114.554 0.081 0.000 2.779 248 T HA 0.273 4.623 4.350 0.000 0.000 0.296 248 T C 0.812 175.555 174.700 0.072 0.000 0.938 248 T CA 0.419 62.580 62.100 0.102 0.000 1.119 248 T CB 1.063 69.996 68.868 0.109 0.000 0.891 248 T HN 1.039 nan 8.240 nan 0.000 0.526 249 V N 0.642 120.592 119.914 0.060 0.000 3.528 249 V HA 0.698 4.819 4.120 0.000 0.000 0.294 249 V C 0.758 176.918 176.094 0.110 0.000 1.404 249 V CA 0.407 62.733 62.300 0.043 0.000 1.065 249 V CB -0.408 31.402 31.823 -0.021 0.000 0.904 249 V HN 1.002 nan 8.190 nan 0.000 0.435 250 G N -0.853 108.066 108.800 0.198 0.000 2.322 250 G HA2 0.503 4.463 3.960 0.000 0.000 0.295 250 G HA3 0.503 4.463 3.960 0.000 0.000 0.295 250 G C -1.262 173.813 174.900 0.291 0.000 1.369 250 G CA 0.084 45.259 45.100 0.126 0.000 0.821 250 G HN 0.133 nan 8.290 nan 0.000 0.536 251 T N -0.126 114.483 114.554 0.093 0.000 2.921 251 T HA 0.563 4.913 4.350 0.000 0.000 0.297 251 T C -0.682 174.232 174.700 0.356 0.000 1.013 251 T CA -0.396 61.856 62.100 0.254 0.000 0.990 251 T CB 1.929 70.867 68.868 0.116 0.000 1.023 251 T HN 0.655 nan 8.240 nan 0.000 0.447 252 V N 3.582 123.781 119.914 0.476 0.000 2.364 252 V HA 0.416 4.537 4.120 0.000 0.000 0.272 252 V C 0.237 176.493 176.094 0.269 0.000 1.036 252 V CA -0.430 62.121 62.300 0.419 0.000 0.880 252 V CB 1.327 33.327 31.823 0.295 0.000 0.991 252 V HN 0.999 nan 8.190 nan 0.000 0.460 253 T N 6.938 121.610 114.554 0.198 0.000 2.770 253 T HA 0.561 4.911 4.350 0.000 0.000 0.297 253 T C -0.081 174.694 174.700 0.125 0.000 0.997 253 T CA -0.095 62.093 62.100 0.146 0.000 0.949 253 T CB 0.385 69.314 68.868 0.102 0.000 0.941 253 T HN 0.372 nan 8.240 nan 0.000 0.457 254 I N 3.481 124.131 120.570 0.134 0.000 2.342 254 I HA 0.238 4.408 4.170 0.000 0.000 0.291 254 I C 1.615 177.795 176.117 0.104 0.000 1.010 254 I CA -0.464 60.905 61.300 0.116 0.000 1.308 254 I CB 1.513 39.591 38.000 0.131 0.000 1.400 254 I HN 0.702 nan 8.210 nan 0.000 0.488 255 T N 0.836 115.452 114.554 0.103 0.000 2.990 255 T HA 0.455 4.805 4.350 0.000 0.000 0.249 255 T C 0.618 175.384 174.700 0.110 0.000 1.039 255 T CA 0.076 62.231 62.100 0.091 0.000 1.036 255 T CB 0.726 69.638 68.868 0.073 0.000 0.994 255 T HN 0.788 nan 8.240 nan 0.000 0.489 256 G N 1.654 110.549 108.800 0.158 0.000 2.356 256 G HA2 0.528 4.488 3.960 0.000 0.000 0.294 256 G HA3 0.528 4.488 3.960 0.000 0.000 0.294 256 G C -3.442 171.620 174.900 0.270 0.000 1.423 256 G CA -1.067 44.150 45.100 0.195 0.000 0.806 256 G HN 0.016 nan 8.290 nan 0.000 0.527 257 P HA 0.241 nan 4.420 nan 0.000 0.271 257 P C -0.853 176.417 177.300 -0.050 0.000 1.218 257 P CA 0.160 63.248 63.100 -0.021 0.000 0.780 257 P CB 1.497 33.159 31.700 -0.062 0.000 0.901 258 D N 0.721 121.038 120.400 -0.138 0.000 2.255 258 D HA 0.251 4.891 4.640 0.000 0.000 0.249 258 D C 0.758 177.037 176.300 -0.035 0.000 1.078 258 D CA -0.142 53.819 54.000 -0.066 0.000 0.896 258 D CB 0.624 41.377 40.800 -0.079 0.000 1.194 258 D HN 0.339 nan 8.370 nan 0.000 0.429 259 T N -0.900 113.664 114.554 0.016 0.000 3.087 259 T HA 0.181 4.532 4.350 0.000 0.000 0.283 259 T C 0.830 175.597 174.700 0.113 0.000 0.956 259 T CA -0.355 61.790 62.100 0.074 0.000 0.894 259 T CB -0.072 68.805 68.868 0.015 0.000 1.160 259 T HN 0.426 nan 8.240 nan 0.000 0.532 260 E N 0.823 121.068 120.200 0.076 0.000 2.276 260 E HA 0.194 4.544 4.350 0.000 0.000 0.193 260 E C 0.762 177.443 176.600 0.135 0.000 0.983 260 E CA 0.061 56.505 56.400 0.075 0.000 0.861 260 E CB 0.402 30.114 29.700 0.020 0.000 0.817 260 E HN 0.206 nan 8.360 nan 0.000 0.485 261 R N 0.935 121.481 120.500 0.077 0.000 2.607 261 R HA 0.199 4.539 4.340 0.000 0.000 0.261 261 R C 0.002 176.206 176.300 -0.161 0.000 1.051 261 R CA -0.263 55.828 56.100 -0.016 0.000 1.110 261 R CB 0.469 30.723 30.300 -0.077 0.000 1.158 261 R HN 0.066 nan 8.270 nan 0.000 0.543 262 E N 0.077 120.163 120.200 -0.189 0.000 2.513 262 E HA -0.236 4.115 4.350 0.000 0.000 0.257 262 E C -0.965 175.373 176.600 -0.436 0.000 1.098 262 E CA 0.867 57.096 56.400 -0.284 0.000 0.752 262 E CB -1.279 28.245 29.700 -0.293 0.000 1.324 262 E HN 0.544 nan 8.360 nan 0.000 0.403 263 H N -1.351 117.692 119.070 -0.047 0.000 2.679 263 H HA 0.573 5.129 4.556 0.000 0.000 0.367 263 H C 1.102 176.409 175.328 -0.035 0.000 1.162 263 H CA -0.003 56.022 56.048 -0.038 0.000 1.181 263 H CB 1.902 31.642 29.762 -0.036 0.000 1.693 263 H HN 0.179 nan 8.280 nan 0.000 0.538 264 G N 1.228 110.084 108.800 0.094 0.000 2.574 264 G HA2 -0.329 3.631 3.960 0.000 0.000 0.301 264 G HA3 -0.329 3.631 3.960 0.000 0.000 0.301 264 G C 1.121 176.025 174.900 0.006 0.000 1.166 264 G CA 0.322 45.445 45.100 0.038 0.000 0.971 264 G HN 1.064 nan 8.290 nan 0.000 0.542 265 G N 0.324 109.121 108.800 -0.005 0.000 3.324 265 G HA2 0.440 4.400 3.960 0.000 0.000 0.251 265 G HA3 0.440 4.400 3.960 0.000 0.000 0.251 265 G C 0.167 175.046 174.900 -0.035 0.000 1.072 265 G CA 1.172 46.260 45.100 -0.021 0.000 0.787 265 G HN 0.865 nan 8.290 nan 0.000 0.537 266 D N 0.882 121.261 120.400 -0.036 0.000 2.455 266 D HA 0.204 4.844 4.640 0.000 0.000 0.241 266 D C 0.130 176.381 176.300 -0.081 0.000 1.138 266 D CA 0.361 54.328 54.000 -0.056 0.000 0.877 266 D CB 0.473 41.243 40.800 -0.049 0.000 1.187 266 D HN 0.070 nan 8.370 nan 0.000 0.451 267 I N 3.386 123.900 120.570 -0.092 0.000 2.465 267 I HA 0.275 4.445 4.170 0.000 0.000 0.291 267 I C -0.744 175.283 176.117 -0.150 0.000 1.014 267 I CA -1.176 60.060 61.300 -0.108 0.000 1.093 267 I CB 2.112 40.059 38.000 -0.088 0.000 1.267 267 I HN 0.116 nan 8.210 nan 0.000 0.431 268 V N 6.949 126.758 119.914 -0.174 0.000 2.350 268 V HA 0.425 4.546 4.120 0.000 0.000 0.285 268 V C -0.485 175.435 176.094 -0.289 0.000 1.014 268 V CA -0.650 61.484 62.300 -0.278 0.000 0.831 268 V CB 2.027 33.693 31.823 -0.262 0.000 1.000 268 V HN 0.482 nan 8.190 nan 0.000 0.433 269 V N 6.614 126.307 119.914 -0.367 0.000 2.577 269 V HA 0.629 4.749 4.120 0.000 0.000 0.303 269 V C -1.344 174.551 176.094 -0.332 0.000 1.042 269 V CA -0.457 61.703 62.300 -0.233 0.000 0.872 269 V CB 1.855 33.621 31.823 -0.095 0.000 0.998 269 V HN 0.648 nan 8.190 nan 0.000 0.423 270 F N 5.335 125.246 119.950 -0.066 0.000 2.350 270 F HA 0.512 5.039 4.527 0.000 0.000 0.365 270 F C 0.312 176.176 175.800 0.107 0.000 1.122 270 F CA -0.432 57.542 58.000 -0.043 0.000 1.139 270 F CB 1.066 39.992 39.000 -0.123 0.000 1.220 270 F HN 0.457 nan 8.300 nan 0.000 0.499 271 D N 6.073 126.597 120.400 0.207 0.000 2.344 271 D HA 0.236 4.876 4.640 0.000 0.000 0.239 271 D C -1.657 174.714 176.300 0.118 0.000 1.064 271 D CA -2.491 51.615 54.000 0.177 0.000 0.829 271 D CB 2.290 43.136 40.800 0.076 0.000 1.129 271 D HN 0.154 nan 8.370 nan 0.000 0.506 272 P HA -0.118 nan 4.420 nan 0.000 0.221 272 P C 1.285 178.729 177.300 0.240 0.000 1.145 272 P CA 0.675 63.902 63.100 0.212 0.000 0.795 272 P CB 0.323 32.168 31.700 0.241 0.000 0.775 273 M N -1.294 118.362 119.600 0.094 0.000 2.618 273 M HA 0.038 4.519 4.480 0.000 0.000 0.240 273 M C 1.367 177.720 176.300 0.087 0.000 1.123 273 M CA 0.164 55.522 55.300 0.097 0.000 1.060 273 M CB -0.794 31.802 32.600 -0.007 0.000 1.535 273 M HN -0.117 nan 8.290 nan 0.000 0.507 274 R N 2.511 123.050 120.500 0.066 0.000 3.710 274 R HA 0.230 4.570 4.340 0.000 0.000 0.201 274 R C -0.016 176.303 176.300 0.030 0.000 1.641 274 R CA -0.147 55.971 56.100 0.029 0.000 1.390 274 R CB -0.353 29.948 30.300 0.000 0.000 1.341 274 R HN 0.136 nan 8.270 nan 0.000 0.728 275 V N -0.863 119.085 119.914 0.056 0.000 3.743 275 V HA 0.632 4.752 4.120 0.000 0.000 0.274 275 V C 0.395 176.487 176.094 -0.003 0.000 1.001 275 V CA -0.405 61.923 62.300 0.047 0.000 0.890 275 V CB 1.394 33.294 31.823 0.128 0.000 1.225 275 V HN 0.438 nan 8.190 nan 0.000 0.411 276 T N -1.623 112.924 114.554 -0.011 0.000 2.711 276 T HA 0.298 4.648 4.350 0.000 0.000 0.302 276 T C -1.500 173.183 174.700 -0.029 0.000 1.373 276 T CA -0.163 61.919 62.100 -0.030 0.000 1.000 276 T CB 1.411 70.244 68.868 -0.058 0.000 1.483 276 T HN 1.197 nan 8.240 nan 0.000 0.499 277 D N -0.339 120.041 120.400 -0.033 0.000 2.493 277 D HA 0.415 5.056 4.640 0.000 0.000 0.240 277 D C 1.394 177.650 176.300 -0.073 0.000 1.142 277 D CA 2.337 56.313 54.000 -0.039 0.000 0.872 277 D CB -0.023 40.756 40.800 -0.035 0.000 1.173 277 D HN 1.103 nan 8.370 nan 0.000 0.467 278 G N 2.694 111.449 108.800 -0.074 0.000 2.194 278 G HA2 -0.196 3.765 3.960 0.000 0.000 0.236 278 G HA3 -0.196 3.765 3.960 0.000 0.000 0.236 278 G C 0.265 175.068 174.900 -0.161 0.000 0.987 278 G CA 0.110 45.133 45.100 -0.128 0.000 0.635 278 G HN 0.551 nan 8.290 nan 0.000 0.520 279 I N 0.802 121.325 120.570 -0.079 0.000 2.571 279 I HA 0.467 4.637 4.170 0.000 0.000 0.289 279 I C -0.733 175.468 176.117 0.141 0.000 1.115 279 I CA -0.699 60.619 61.300 0.030 0.000 1.045 279 I CB 2.126 40.118 38.000 -0.013 0.000 1.238 279 I HN 0.081 nan 8.210 nan 0.000 0.424 280 E N 7.039 127.369 120.200 0.217 0.000 2.288 280 E HA 0.456 4.806 4.350 0.000 0.000 0.268 280 E C -2.634 174.128 176.600 0.270 0.000 0.885 280 E CA -1.935 54.577 56.400 0.187 0.000 0.767 280 E CB 2.725 32.480 29.700 0.093 0.000 1.220 280 E HN 0.259 nan 8.360 nan 0.000 0.427 281 P HA -0.004 nan 4.420 nan 0.000 0.278 281 P C -0.343 176.970 177.300 0.021 0.000 1.238 281 P CA -0.282 62.852 63.100 0.057 0.000 0.794 281 P CB 1.085 32.799 31.700 0.023 0.000 0.955 282 S N 0.870 116.530 115.700 -0.067 0.000 2.641 282 S HA 0.175 4.645 4.470 0.000 0.000 0.261 282 S C 0.508 175.107 174.600 -0.003 0.000 1.257 282 S CA -0.489 57.775 58.200 0.106 0.000 0.983 282 S CB -0.010 63.247 63.200 0.094 0.000 0.990 282 S HN 0.359 nan 8.310 nan 0.000 0.572 283 D N 0.842 121.250 120.400 0.013 0.000 2.676 283 D HA 0.153 4.793 4.640 0.000 0.000 0.239 283 D C -0.434 175.837 176.300 -0.048 0.000 1.213 283 D CA 0.140 54.130 54.000 -0.017 0.000 0.835 283 D CB -0.530 40.268 40.800 -0.002 0.000 1.009 283 D HN 0.505 nan 8.370 nan 0.000 0.479 284 D N 1.740 122.087 120.400 -0.088 0.000 2.358 284 D HA -0.007 4.633 4.640 0.000 0.000 0.258 284 D C -1.238 174.997 176.300 -0.107 0.000 1.223 284 D CA -1.547 52.395 54.000 -0.097 0.000 0.886 284 D CB 1.869 42.574 40.800 -0.158 0.000 1.120 284 D HN 0.044 nan 8.370 nan 0.000 0.482 285 P HA -0.122 nan 4.420 nan 0.000 0.221 285 P C 1.516 178.797 177.300 -0.031 0.000 1.150 285 P CA 0.391 63.465 63.100 -0.043 0.000 0.800 285 P CB 0.525 32.203 31.700 -0.035 0.000 0.787 286 V N 0.394 120.288 119.914 -0.034 0.000 2.379 286 V HA -0.181 3.939 4.120 0.000 0.000 0.245 286 V C 2.696 178.702 176.094 -0.147 0.000 1.044 286 V CA 1.312 63.617 62.300 0.008 0.000 1.036 286 V CB -1.315 30.581 31.823 0.122 0.000 0.664 286 V HN 0.033 nan 8.190 nan 0.000 0.453 287 L N 0.582 121.505 121.223 -0.500 0.000 2.012 287 L HA -0.147 4.193 4.340 0.000 0.000 0.210 287 L C 2.628 179.302 176.870 -0.326 0.000 1.073 287 L CA 1.989 56.380 54.840 -0.750 0.000 0.748 287 L CB -0.764 40.730 42.059 -0.942 0.000 0.891 287 L HN 0.150 nan 8.230 nan 0.000 0.431 288 R N -1.026 119.359 120.500 -0.193 0.000 2.096 288 R HA -0.177 4.163 4.340 0.000 0.000 0.235 288 R C 2.272 178.559 176.300 -0.021 0.000 1.127 288 R CA 1.746 57.793 56.100 -0.087 0.000 0.968 288 R CB -1.225 29.053 30.300 -0.038 0.000 0.861 288 R HN 0.446 nan 8.270 nan 0.000 0.440 289 F N 2.005 121.865 119.950 -0.151 0.000 2.206 289 F HA -0.036 4.491 4.527 0.000 0.000 0.298 289 F C 2.330 178.034 175.800 -0.160 0.000 1.090 289 F CA 0.977 58.908 58.000 -0.114 0.000 1.323 289 F CB -0.078 38.879 39.000 -0.073 0.000 1.028 289 F HN -0.170 nan 8.300 nan 0.000 0.492 290 R N -0.778 119.572 120.500 -0.251 0.000 2.103 290 R HA -0.217 4.123 4.340 0.000 0.000 0.242 290 R C 2.370 178.192 176.300 -0.797 0.000 1.142 290 R CA 1.970 57.738 56.100 -0.555 0.000 0.960 290 R CB -1.156 28.796 30.300 -0.581 0.000 0.858 290 R HN 0.271 nan 8.270 nan 0.000 0.439 291 T N 0.786 115.019 114.554 -0.534 0.000 2.788 291 T HA -0.064 4.286 4.350 0.000 0.000 0.268 291 T C 1.772 176.324 174.700 -0.248 0.000 1.044 291 T CA 1.026 62.900 62.100 -0.376 0.000 1.139 291 T CB -0.038 68.709 68.868 -0.203 0.000 0.867 291 T HN 0.131 nan 8.240 nan 0.000 0.454 292 L N 0.401 121.451 121.223 -0.287 0.000 2.056 292 L HA -0.010 4.330 4.340 0.000 0.000 0.207 292 L C 2.720 179.435 176.870 -0.257 0.000 1.078 292 L CA 0.835 55.528 54.840 -0.244 0.000 0.749 292 L CB -0.573 41.328 42.059 -0.263 0.000 0.901 292 L HN 0.168 nan 8.230 nan 0.000 0.433 293 V N -1.032 118.641 119.914 -0.402 0.000 2.427 293 V HA -0.292 3.828 4.120 0.000 0.000 0.248 293 V C 2.199 178.346 176.094 0.089 0.000 1.051 293 V CA 1.650 63.823 62.300 -0.211 0.000 1.048 293 V CB -0.735 30.946 31.823 -0.236 0.000 0.666 293 V HN 0.362 nan 8.190 nan 0.000 0.456 294 Y N 0.248 120.457 120.300 -0.153 0.000 2.181 294 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 294 Y C 2.909 178.763 175.900 -0.077 0.000 1.146 294 Y CA 0.925 58.972 58.100 -0.088 0.000 1.164 294 Y CB -0.204 38.214 38.460 -0.071 0.000 0.982 294 Y HN 0.222 nan 8.280 nan 0.000 0.515 295 S N 0.138 115.886 115.700 0.079 0.000 2.368 295 S HA -0.236 4.234 4.470 0.000 0.000 0.225 295 S C 2.256 176.858 174.600 0.004 0.000 1.030 295 S CA 1.000 59.211 58.200 0.019 0.000 0.999 295 S CB -0.471 62.722 63.200 -0.012 0.000 0.844 295 S HN 0.522 nan 8.310 nan 0.000 0.459 296 A N 0.858 123.676 122.820 -0.003 0.000 1.898 296 A HA -0.081 4.239 4.320 0.000 0.000 0.216 296 A C 2.291 179.875 177.584 -0.001 0.000 1.181 296 A CA 1.932 53.966 52.037 -0.005 0.000 0.620 296 A CB -1.065 17.928 19.000 -0.011 0.000 0.819 296 A HN 0.477 nan 8.150 nan 0.000 0.442 297 S N -0.631 115.071 115.700 0.003 0.000 2.356 297 S HA -0.128 4.342 4.470 0.000 0.000 0.223 297 S C 1.927 176.512 174.600 -0.025 0.000 1.032 297 S CA 1.646 59.837 58.200 -0.015 0.000 1.005 297 S CB -0.521 62.652 63.200 -0.046 0.000 0.867 297 S HN 0.283 nan 8.310 nan 0.000 0.449 298 V N 2.108 122.008 119.914 -0.024 0.000 2.332 298 V HA -0.173 3.947 4.120 0.000 0.000 0.248 298 V C 2.570 178.649 176.094 -0.025 0.000 1.055 298 V CA 2.284 64.566 62.300 -0.031 0.000 1.038 298 V CB -0.682 31.126 31.823 -0.026 0.000 0.651 298 V HN 0.547 nan 8.190 nan 0.000 0.450 299 K N -0.258 120.132 120.400 -0.016 0.000 2.097 299 K HA -0.144 4.176 4.320 0.000 0.000 0.206 299 K C 2.125 178.717 176.600 -0.013 0.000 1.049 299 K CA 1.428 57.706 56.287 -0.014 0.000 0.933 299 K CB -0.177 32.317 32.500 -0.010 0.000 0.717 299 K HN 0.395 nan 8.250 nan 0.000 0.442 300 L N 0.986 122.202 121.223 -0.011 0.000 2.046 300 L HA -0.180 4.160 4.340 0.000 0.000 0.208 300 L C 2.592 179.454 176.870 -0.013 0.000 1.077 300 L CA 1.580 56.415 54.840 -0.009 0.000 0.747 300 L CB -0.413 41.643 42.059 -0.005 0.000 0.896 300 L HN 0.314 nan 8.230 nan 0.000 0.432 301 R N -0.732 119.756 120.500 -0.020 0.000 2.246 301 R HA -0.029 4.311 4.340 0.000 0.000 0.199 301 R C 1.731 178.015 176.300 -0.027 0.000 0.984 301 R CA 1.400 57.485 56.100 -0.024 0.000 1.015 301 R CB -0.382 29.899 30.300 -0.031 0.000 0.930 301 R HN 0.363 nan 8.270 nan 0.000 0.475 302 T N -4.796 109.742 114.554 -0.028 0.000 2.964 302 T HA 0.296 4.646 4.350 0.000 0.000 0.249 302 T C 1.426 176.113 174.700 -0.022 0.000 1.000 302 T CA 0.438 62.521 62.100 -0.029 0.000 0.992 302 T CB 0.774 69.620 68.868 -0.036 0.000 1.087 302 T HN 0.363 nan 8.240 nan 0.000 0.489 303 G N 1.031 109.819 108.800 -0.019 0.000 2.157 303 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 303 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 303 G C -0.002 174.889 174.900 -0.015 0.000 0.979 303 G CA 0.058 45.150 45.100 -0.014 0.000 0.650 303 G HN 0.798 nan 8.290 nan 0.000 0.529 304 V N 1.040 120.943 119.914 -0.019 0.000 2.532 304 V HA 0.492 4.612 4.120 0.000 0.000 0.295 304 V C 0.753 176.837 176.094 -0.018 0.000 1.041 304 V CA -0.552 61.736 62.300 -0.020 0.000 0.926 304 V CB 1.736 33.544 31.823 -0.025 0.000 0.992 304 V HN 0.224 nan 8.190 nan 0.000 0.457 305 D N 2.195 122.585 120.400 -0.016 0.000 2.357 305 D HA 0.472 5.113 4.640 0.000 0.000 0.284 305 D C 0.975 177.264 176.300 -0.018 0.000 1.184 305 D CA 0.998 54.989 54.000 -0.015 0.000 0.973 305 D CB 0.101 40.894 40.800 -0.012 0.000 0.945 305 D HN 0.806 nan 8.370 nan 0.000 0.279 306 R N 0.000 120.490 120.500 -0.017 0.000 2.786 306 R HA 0.000 4.340 4.340 0.000 0.000 0.208 306 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 306 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535