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 3e4y_1_A 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 V 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 3.947 3.960 -0.022 0.000 0.244 4 G C 0.000 174.898 174.900 -0.004 0.000 0.946 4 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 5 L N 1.810 123.013 121.223 -0.033 0.000 2.292 5 L HA 0.740 5.067 4.340 -0.022 0.000 0.284 5 L C 0.805 177.719 176.870 0.073 0.000 1.065 5 L CA 0.010 54.831 54.840 -0.032 0.000 0.806 5 L CB 0.965 42.909 42.059 -0.190 0.000 1.175 5 L HN 0.946 nan 8.230 nan 0.000 0.431 6 T N 1.925 116.571 114.554 0.153 0.000 2.950 6 T HA 0.590 4.927 4.350 -0.022 0.000 0.288 6 T C -2.145 172.747 174.700 0.320 0.000 1.035 6 T CA -1.841 60.392 62.100 0.221 0.000 1.028 6 T CB 1.529 70.471 68.868 0.123 0.000 1.109 6 T HN 0.423 nan 8.240 nan 0.000 0.514 7 P HA -0.073 nan 4.420 nan 0.000 0.215 7 P C 1.155 178.518 177.300 0.104 0.000 1.157 7 P CA 0.994 64.147 63.100 0.087 0.000 0.868 7 P CB 0.017 31.699 31.700 -0.031 0.000 0.788 8 D N -0.403 120.049 120.400 0.087 0.000 2.116 8 D HA -0.215 4.412 4.640 -0.022 0.000 0.193 8 D C 2.021 178.374 176.300 0.088 0.000 0.998 8 D CA 1.293 55.335 54.000 0.070 0.000 0.836 8 D CB -0.552 40.282 40.800 0.055 0.000 0.951 8 D HN 0.349 nan 8.370 nan 0.000 0.449 9 Q N 0.580 120.446 119.800 0.111 0.000 2.061 9 Q HA -0.127 4.200 4.340 -0.022 0.000 0.204 9 Q C 2.362 178.443 176.000 0.134 0.000 0.984 9 Q CA 1.501 57.368 55.803 0.106 0.000 0.846 9 Q CB -0.218 28.582 28.738 0.103 0.000 0.902 9 Q HN 0.241 nan 8.270 nan 0.000 0.421 10 A N 1.340 124.288 122.820 0.214 0.000 1.892 10 A HA -0.218 4.089 4.320 -0.022 0.000 0.218 10 A C 2.056 179.740 177.584 0.166 0.000 1.188 10 A CA 1.477 53.667 52.037 0.256 0.000 0.631 10 A CB -0.686 18.546 19.000 0.387 0.000 0.822 10 A HN 0.289 nan 8.150 nan 0.000 0.447 11 I N 0.253 120.895 120.570 0.120 0.000 2.208 11 I HA -0.237 3.920 4.170 -0.022 0.000 0.245 11 I C 1.911 178.069 176.117 0.069 0.000 1.097 11 I CA 2.019 63.369 61.300 0.082 0.000 1.363 11 I CB -1.726 36.307 38.000 0.055 0.000 1.051 11 I HN 0.323 nan 8.210 nan 0.000 0.413 12 D N 1.132 121.572 120.400 0.066 0.000 2.092 12 D HA -0.138 4.489 4.640 -0.022 0.000 0.193 12 D C 2.329 178.655 176.300 0.043 0.000 0.994 12 D CA 1.758 55.787 54.000 0.048 0.000 0.828 12 D CB -0.078 40.748 40.800 0.044 0.000 0.963 12 D HN 0.316 nan 8.370 nan 0.000 0.450 13 A N 0.359 123.211 122.820 0.054 0.000 1.908 13 A HA -0.185 4.121 4.320 -0.022 0.000 0.218 13 A C 2.271 179.877 177.584 0.037 0.000 1.181 13 A CA 1.125 53.184 52.037 0.037 0.000 0.627 13 A CB -0.835 18.191 19.000 0.043 0.000 0.818 13 A HN 0.228 nan 8.150 nan 0.000 0.445 14 I N -1.069 119.541 120.570 0.067 0.000 2.163 14 I HA -0.285 3.872 4.170 -0.022 0.000 0.243 14 I C 2.747 178.888 176.117 0.040 0.000 1.085 14 I CA 1.868 63.208 61.300 0.067 0.000 1.347 14 I CB -0.366 37.690 38.000 0.093 0.000 1.044 14 I HN 0.398 nan 8.210 nan 0.000 0.408 15 R N 1.254 121.776 120.500 0.036 0.000 2.105 15 R HA -0.153 4.174 4.340 -0.022 0.000 0.239 15 R C 2.178 178.488 176.300 0.016 0.000 1.135 15 R CA 1.619 57.733 56.100 0.024 0.000 0.967 15 R CB -0.529 29.785 30.300 0.023 0.000 0.861 15 R HN 0.427 nan 8.270 nan 0.000 0.442 16 G N -0.727 108.082 108.800 0.015 0.000 2.586 16 G HA2 -0.202 3.745 3.960 -0.022 0.000 0.215 16 G HA3 -0.202 3.745 3.960 -0.022 0.000 0.215 16 G C 1.075 175.975 174.900 0.000 0.000 1.128 16 G CA 1.120 46.224 45.100 0.006 0.000 0.774 16 G HN 0.546 nan 8.290 nan 0.000 0.543 17 T N -4.370 110.186 114.554 0.003 0.000 3.085 17 T HA 0.453 4.790 4.350 -0.022 0.000 0.264 17 T C 1.578 176.280 174.700 0.003 0.000 1.019 17 T CA 0.767 62.866 62.100 -0.002 0.000 0.910 17 T CB 0.546 69.410 68.868 -0.006 0.000 1.059 17 T HN 1.124 nan 8.240 nan 0.000 0.542 18 G N 0.094 108.898 108.800 0.006 0.000 2.184 18 G HA2 -0.024 3.923 3.960 -0.022 0.000 0.206 18 G HA3 -0.024 3.923 3.960 -0.022 0.000 0.206 18 G C 0.548 175.453 174.900 0.010 0.000 0.995 18 G CA -0.197 44.907 45.100 0.007 0.000 0.651 18 G HN 0.966 nan 8.290 nan 0.000 0.511 19 G N -1.267 107.541 108.800 0.014 0.000 2.508 19 G HA2 0.622 4.569 3.960 -0.022 0.000 0.278 19 G HA3 0.622 4.569 3.960 -0.022 0.000 0.278 19 G C 1.275 176.185 174.900 0.017 0.000 1.389 19 G CA 1.618 46.729 45.100 0.018 0.000 1.050 19 G HN 2.003 nan 8.290 nan 0.000 0.522 20 A N -1.845 120.985 122.820 0.018 0.000 2.860 20 A HA -0.149 4.158 4.320 -0.022 0.000 0.267 20 A C 0.925 178.514 177.584 0.009 0.000 1.421 20 A CA 1.238 53.284 52.037 0.014 0.000 0.831 20 A CB -2.026 16.985 19.000 0.019 0.000 1.041 20 A HN 0.586 nan 8.150 nan 0.000 0.623 21 Q N -0.866 118.938 119.800 0.007 0.000 2.474 21 Q HA 0.260 4.587 4.340 -0.022 0.000 0.256 21 Q C -2.184 173.817 176.000 0.001 0.000 1.048 21 Q CA -1.058 54.747 55.803 0.004 0.000 0.922 21 Q CB -0.277 28.464 28.738 0.004 0.000 1.288 21 Q HN 0.462 nan 8.270 nan 0.000 0.484 22 P HA 0.033 nan 4.420 nan 0.000 0.267 22 P C 0.360 177.657 177.300 -0.005 0.000 1.205 22 P CA 0.808 63.907 63.100 -0.002 0.000 0.765 22 P CB 0.349 32.049 31.700 -0.000 0.000 0.828 23 G N 1.597 110.392 108.800 -0.008 0.000 2.180 23 G HA2 -0.279 3.668 3.960 -0.022 0.000 0.263 23 G HA3 -0.279 3.668 3.960 -0.022 0.000 0.263 23 G C 0.183 175.073 174.900 -0.017 0.000 0.989 23 G CA 0.086 45.178 45.100 -0.014 0.000 0.692 23 G HN 0.641 nan 8.290 nan 0.000 0.526 24 C N -0.294 118.998 119.300 -0.013 0.000 2.562 24 C HA 0.732 5.178 4.460 -0.022 0.000 0.332 24 C C 1.007 175.987 174.990 -0.018 0.000 1.201 24 C CA -1.262 57.748 59.018 -0.014 0.000 1.803 24 C CB 1.401 29.138 27.740 -0.006 0.000 2.328 24 C HN 0.572 nan 8.230 nan 0.000 0.500 25 R N 1.134 121.621 120.500 -0.022 0.000 2.570 25 R HA 0.277 4.604 4.340 -0.022 0.000 0.277 25 R C 1.195 177.483 176.300 -0.019 0.000 1.039 25 R CA 0.393 56.471 56.100 -0.037 0.000 1.065 25 R CB 0.273 30.548 30.300 -0.042 0.000 0.964 25 R HN 0.920 nan 8.270 nan 0.000 0.428 26 A N 4.443 127.249 122.820 -0.025 0.000 1.927 26 A HA -0.133 4.174 4.320 -0.022 0.000 0.220 26 A C 0.812 178.411 177.584 0.024 0.000 1.185 26 A CA 1.282 53.321 52.037 0.004 0.000 0.639 26 A CB -0.234 18.774 19.000 0.014 0.000 0.820 26 A HN 0.533 nan 8.150 nan 0.000 0.451 27 L N -3.990 117.252 121.223 0.033 0.000 2.301 27 L HA 0.419 4.746 4.340 -0.022 0.000 0.264 27 L C 0.040 176.988 176.870 0.130 0.000 1.016 27 L CA -1.146 53.743 54.840 0.080 0.000 0.821 27 L CB 1.072 43.233 42.059 0.170 0.000 1.346 27 L HN 0.460 nan 8.230 nan 0.000 0.429 28 H N 0.388 119.455 119.070 -0.005 0.000 2.770 28 H HA -0.200 4.342 4.556 -0.022 0.000 0.309 28 H C 1.169 176.481 175.328 -0.026 0.000 1.206 28 H CA 0.527 56.566 56.048 -0.015 0.000 1.147 28 H CB -0.764 28.966 29.762 -0.053 0.000 1.422 28 H HN 0.836 nan 8.280 nan 0.000 0.420 29 A N 0.822 123.667 122.820 0.041 0.000 1.908 29 A HA -0.145 4.162 4.320 -0.022 0.000 0.218 29 A C 1.495 179.093 177.584 0.023 0.000 1.181 29 A CA 1.459 53.509 52.037 0.022 0.000 0.627 29 A CB 0.012 19.018 19.000 0.010 0.000 0.818 29 A HN 0.352 nan 8.150 nan 0.000 0.445 30 K N 0.100 120.518 120.400 0.031 0.000 2.284 30 K HA 0.455 4.762 4.320 -0.022 0.000 0.287 30 K C -0.370 176.267 176.600 0.061 0.000 1.081 30 K CA 0.379 56.691 56.287 0.042 0.000 0.910 30 K CB 0.120 32.649 32.500 0.049 0.000 1.088 30 K HN 0.387 nan 8.250 nan 0.000 0.478 31 G N 1.817 110.640 108.800 0.038 0.000 2.632 31 G HA2 0.338 4.285 3.960 -0.022 0.000 0.292 31 G HA3 0.338 4.285 3.960 -0.022 0.000 0.292 31 G C -1.435 173.456 174.900 -0.016 0.000 1.465 31 G CA -0.537 44.575 45.100 0.019 0.000 0.824 31 G HN 0.414 nan 8.290 nan 0.000 0.509 32 T N 0.820 115.362 114.554 -0.021 0.000 2.893 32 T HA 0.625 4.962 4.350 -0.022 0.000 0.291 32 T C -0.114 174.423 174.700 -0.272 0.000 1.028 32 T CA -0.457 61.561 62.100 -0.137 0.000 0.995 32 T CB 1.583 70.373 68.868 -0.130 0.000 1.051 32 T HN 0.408 nan 8.240 nan 0.000 0.470 33 L N 2.572 123.552 121.223 -0.405 0.000 2.325 33 L HA 0.587 4.914 4.340 -0.022 0.000 0.279 33 L C -1.137 175.360 176.870 -0.621 0.000 1.054 33 L CA -0.718 53.913 54.840 -0.348 0.000 0.804 33 L CB 0.685 42.628 42.059 -0.193 0.000 1.200 33 L HN 0.666 nan 8.230 nan 0.000 0.436 34 Y N 1.469 121.722 120.300 -0.079 0.000 2.553 34 Y HA 0.509 5.047 4.550 -0.019 0.000 0.347 34 Y C -0.157 175.711 175.900 -0.054 0.000 1.019 34 Y CA -1.103 56.974 58.100 -0.038 0.000 1.032 34 Y CB 1.664 40.126 38.460 0.002 0.000 1.284 34 Y HN 0.366 nan 8.280 nan 0.000 0.466 35 R N 1.032 121.614 120.500 0.137 0.000 2.428 35 R HA 0.803 5.130 4.340 -0.022 0.000 0.294 35 R C -0.085 176.261 176.300 0.076 0.000 1.000 35 R CA -0.481 55.660 56.100 0.068 0.000 0.960 35 R CB 1.393 31.724 30.300 0.051 0.000 1.076 35 R HN 1.002 nan 8.270 nan 0.000 0.475 36 G N -0.185 108.642 108.800 0.045 0.000 2.554 36 G HA2 0.419 4.365 3.960 -0.022 0.000 0.306 36 G HA3 0.419 4.365 3.960 -0.022 0.000 0.306 36 G C -1.226 173.714 174.900 0.067 0.000 1.320 36 G CA -0.325 44.811 45.100 0.060 0.000 0.800 36 G HN 0.573 nan 8.290 nan 0.000 0.481 37 T N -2.687 111.931 114.554 0.107 0.000 2.865 37 T HA 0.765 5.101 4.350 -0.022 0.000 0.294 37 T C -1.631 173.227 174.700 0.263 0.000 1.119 37 T CA -0.722 61.469 62.100 0.151 0.000 1.007 37 T CB 2.363 71.296 68.868 0.109 0.000 1.225 37 T HN 1.381 nan 8.240 nan 0.000 0.515 38 F N 0.457 120.507 119.950 0.166 0.000 2.569 38 F HA 0.701 5.214 4.527 -0.023 0.000 0.312 38 F C -1.240 174.670 175.800 0.184 0.000 1.109 38 F CA -0.302 57.846 58.000 0.245 0.000 0.919 38 F CB 2.385 41.690 39.000 0.508 0.000 1.211 38 F HN 0.818 nan 8.300 nan 0.000 0.446 39 T N 5.077 119.129 114.554 -0.837 0.000 2.928 39 T HA 0.734 5.071 4.350 -0.022 0.000 0.296 39 T C -0.496 173.653 174.700 -0.919 0.000 1.000 39 T CA -0.446 61.266 62.100 -0.648 0.000 0.989 39 T CB 1.356 70.066 68.868 -0.263 0.000 1.005 39 T HN 0.844 nan 8.240 nan 0.000 0.442 40 A N 2.736 125.147 122.820 -0.683 0.000 2.296 40 A HA 0.736 5.043 4.320 -0.022 0.000 0.264 40 A C 0.970 178.434 177.584 -0.200 0.000 1.097 40 A CA -0.588 51.218 52.037 -0.386 0.000 0.811 40 A CB -0.049 18.848 19.000 -0.172 0.000 1.072 40 A HN 0.873 nan 8.150 nan 0.000 0.495 41 T N -1.526 112.966 114.554 -0.103 0.000 2.788 41 T HA 0.258 4.595 4.350 -0.022 0.000 0.287 41 T C 1.143 175.810 174.700 -0.055 0.000 1.007 41 T CA -0.068 61.997 62.100 -0.059 0.000 1.005 41 T CB 0.593 69.452 68.868 -0.016 0.000 1.012 41 T HN 0.671 nan 8.240 nan 0.000 0.530 42 R N 0.073 120.550 120.500 -0.039 0.000 2.120 42 R HA -0.114 4.213 4.340 -0.022 0.000 0.234 42 R C 1.118 177.402 176.300 -0.027 0.000 1.123 42 R CA 1.664 57.743 56.100 -0.034 0.000 0.975 42 R CB -0.270 30.016 30.300 -0.023 0.000 0.866 42 R HN 0.683 nan 8.270 nan 0.000 0.446 43 D N -0.168 120.223 120.400 -0.015 0.000 2.323 43 D HA -0.004 4.623 4.640 -0.022 0.000 0.209 43 D C 1.593 177.894 176.300 0.001 0.000 0.973 43 D CA 0.799 54.797 54.000 -0.003 0.000 0.874 43 D CB 0.072 40.879 40.800 0.011 0.000 0.930 43 D HN 0.285 nan 8.370 nan 0.000 0.521 44 A N 1.080 123.896 122.820 -0.008 0.000 1.948 44 A HA -0.179 4.128 4.320 -0.022 0.000 0.220 44 A C 2.310 179.871 177.584 -0.038 0.000 1.177 44 A CA 1.158 53.194 52.037 -0.002 0.000 0.636 44 A CB -0.859 18.117 19.000 -0.039 0.000 0.815 44 A HN 0.212 nan 8.150 nan 0.000 0.449 45 V N -0.343 119.533 119.914 -0.064 0.000 3.026 45 V HA -0.194 3.912 4.120 -0.022 0.000 0.265 45 V C 2.045 178.113 176.094 -0.043 0.000 1.121 45 V CA 2.069 64.322 62.300 -0.080 0.000 1.142 45 V CB -0.578 31.202 31.823 -0.071 0.000 0.730 45 V HN 0.639 nan 8.190 nan 0.000 0.503 46 M N -1.392 118.203 119.600 -0.009 0.000 2.506 46 M HA 0.083 4.550 4.480 -0.022 0.000 0.260 46 M C 1.669 177.994 176.300 0.042 0.000 1.104 46 M CA 1.204 56.511 55.300 0.013 0.000 1.112 46 M CB 0.074 32.686 32.600 0.020 0.000 1.401 46 M HN 0.305 nan 8.290 nan 0.000 0.473 47 L N -1.768 119.500 121.223 0.075 0.000 2.316 47 L HA 0.156 4.483 4.340 -0.022 0.000 0.207 47 L C 1.058 178.024 176.870 0.159 0.000 1.070 47 L CA 0.132 55.079 54.840 0.179 0.000 0.820 47 L CB 0.221 42.481 42.059 0.335 0.000 0.992 47 L HN 0.076 nan 8.230 nan 0.000 0.466 48 S N -1.510 114.170 115.700 -0.034 0.000 2.556 48 S HA 0.638 5.095 4.470 -0.022 0.000 0.271 48 S C -0.014 174.441 174.600 -0.242 0.000 1.135 48 S CA -0.094 57.970 58.200 -0.227 0.000 0.858 48 S CB 2.036 64.796 63.200 -0.734 0.000 1.114 48 S HN 0.071 nan 8.310 nan 0.000 0.468 49 A N 2.050 124.744 122.820 -0.209 0.000 2.275 49 A HA 0.680 4.987 4.320 -0.022 0.000 0.212 49 A C 1.023 178.491 177.584 -0.193 0.000 1.201 49 A CA 0.429 52.369 52.037 -0.162 0.000 0.843 49 A CB -0.790 18.151 19.000 -0.099 0.000 0.873 49 A HN 1.366 nan 8.150 nan 0.000 0.492 50 A N 1.036 123.674 122.820 -0.303 0.000 2.567 50 A HA 0.364 4.671 4.320 -0.022 0.000 0.240 50 A C -0.920 176.534 177.584 -0.216 0.000 1.053 50 A CA -0.464 51.410 52.037 -0.272 0.000 0.755 50 A CB -0.046 18.677 19.000 -0.462 0.000 0.978 50 A HN 0.233 nan 8.150 nan 0.000 0.507 51 P HA -0.212 nan 4.420 nan 0.000 0.217 51 P C 1.017 178.320 177.300 0.005 0.000 1.148 51 P CA 1.896 64.986 63.100 -0.017 0.000 0.828 51 P CB -0.084 31.632 31.700 0.027 0.000 0.783 52 H N -1.544 117.460 119.070 -0.110 0.000 2.547 52 H HA 0.145 4.688 4.556 -0.022 0.000 0.266 52 H C 1.218 176.544 175.328 -0.003 0.000 0.988 52 H CA 0.541 56.559 56.048 -0.049 0.000 1.147 52 H CB -0.919 28.756 29.762 -0.146 0.000 1.365 52 H HN 0.214 nan 8.280 nan 0.000 0.589 53 L N 1.496 122.436 121.223 -0.471 0.000 2.693 53 L HA 0.054 4.381 4.340 -0.022 0.000 0.235 53 L C 1.283 178.026 176.870 -0.211 0.000 1.127 53 L CA 0.318 54.934 54.840 -0.374 0.000 0.914 53 L CB 0.261 41.947 42.059 -0.623 0.000 1.193 53 L HN 0.149 nan 8.230 nan 0.000 0.502 54 D N -0.112 120.196 120.400 -0.153 0.000 2.348 54 D HA -0.035 4.592 4.640 -0.022 0.000 0.216 54 D C 1.531 177.781 176.300 -0.084 0.000 0.970 54 D CA 1.063 54.999 54.000 -0.105 0.000 0.889 54 D CB 0.246 41.000 40.800 -0.077 0.000 0.912 54 D HN 0.214 nan 8.370 nan 0.000 0.524 55 G N -0.524 108.221 108.800 -0.092 0.000 2.229 55 G HA2 -0.203 3.743 3.960 -0.022 0.000 0.189 55 G HA3 -0.203 3.743 3.960 -0.022 0.000 0.189 55 G C 0.379 175.233 174.900 -0.077 0.000 1.000 55 G CA 0.186 45.231 45.100 -0.092 0.000 0.663 55 G HN 0.770 nan 8.290 nan 0.000 0.493 56 S N -0.106 115.564 115.700 -0.051 0.000 2.645 56 S HA 0.702 5.158 4.470 -0.022 0.000 0.266 56 S C 0.101 174.690 174.600 -0.018 0.000 1.258 56 S CA 0.431 58.616 58.200 -0.024 0.000 0.990 56 S CB 1.730 64.929 63.200 -0.001 0.000 0.967 56 S HN 0.495 nan 8.310 nan 0.000 0.556 57 T N 1.581 116.139 114.554 0.006 0.000 2.767 57 T HA 0.588 4.925 4.350 -0.022 0.000 0.284 57 T C -0.050 174.703 174.700 0.089 0.000 0.973 57 T CA -0.576 61.543 62.100 0.031 0.000 0.996 57 T CB 0.741 69.621 68.868 0.020 0.000 0.927 57 T HN 0.913 nan 8.240 nan 0.000 0.456 58 V N 1.834 121.852 119.914 0.173 0.000 2.960 58 V HA 0.771 4.877 4.120 -0.022 0.000 0.315 58 V C -3.029 173.186 176.094 0.202 0.000 1.087 58 V CA -3.399 59.020 62.300 0.198 0.000 0.982 58 V CB 1.555 33.544 31.823 0.277 0.000 1.039 58 V HN 0.475 nan 8.190 nan 0.000 0.437 59 P HA 0.484 nan 4.420 nan 0.000 0.268 59 P C -0.778 176.560 177.300 0.063 0.000 1.205 59 P CA 0.334 63.484 63.100 0.082 0.000 0.771 59 P CB 0.861 32.585 31.700 0.040 0.000 0.858 60 A N 3.367 126.189 122.820 0.005 0.000 2.359 60 A HA 0.598 4.905 4.320 -0.022 0.000 0.303 60 A C -1.452 176.049 177.584 -0.138 0.000 1.066 60 A CA -0.583 51.370 52.037 -0.141 0.000 0.730 60 A CB 0.633 19.555 19.000 -0.131 0.000 1.211 60 A HN 0.516 nan 8.150 nan 0.000 0.439 61 L N 3.553 124.666 121.223 -0.183 0.000 2.287 61 L HA 0.785 5.111 4.340 -0.022 0.000 0.287 61 L C -1.280 175.522 176.870 -0.114 0.000 1.022 61 L CA -0.245 54.533 54.840 -0.104 0.000 0.814 61 L CB 0.879 42.884 42.059 -0.089 0.000 1.217 61 L HN 0.558 nan 8.230 nan 0.000 0.420 62 I N 4.662 125.141 120.570 -0.153 0.000 2.530 62 I HA 0.562 4.719 4.170 -0.022 0.000 0.297 62 I C -0.235 175.643 176.117 -0.398 0.000 1.011 62 I CA -0.457 60.610 61.300 -0.388 0.000 1.107 62 I CB 1.829 39.495 38.000 -0.556 0.000 1.285 62 I HN 0.530 nan 8.210 nan 0.000 0.436 63 R N 5.021 125.079 120.500 -0.737 0.000 2.439 63 R HA 0.595 4.922 4.340 -0.022 0.000 0.310 63 R C -1.785 174.034 176.300 -0.803 0.000 0.955 63 R CA -0.439 55.303 56.100 -0.596 0.000 0.853 63 R CB 0.912 30.890 30.300 -0.538 0.000 1.171 63 R HN 0.473 nan 8.270 nan 0.000 0.449 64 F N 2.858 122.582 119.950 -0.376 0.000 2.415 64 F HA 0.414 4.927 4.527 -0.023 0.000 0.348 64 F C 0.383 175.846 175.800 -0.562 0.000 1.119 64 F CA -0.110 57.456 58.000 -0.723 0.000 1.069 64 F CB 2.022 40.338 39.000 -1.140 0.000 1.124 64 F HN 0.591 nan 8.300 nan 0.000 0.472 65 S N 2.678 118.262 115.700 -0.193 0.000 2.638 65 S HA 0.433 4.890 4.470 -0.022 0.000 0.274 65 S C -1.511 173.242 174.600 0.254 0.000 1.157 65 S CA -1.161 57.082 58.200 0.071 0.000 0.826 65 S CB 1.958 65.216 63.200 0.097 0.000 1.139 65 S HN 0.569 nan 8.310 nan 0.000 0.474 66 N N -0.228 118.585 118.700 0.188 0.000 2.430 66 N HA 0.314 5.041 4.740 -0.022 0.000 0.292 66 N C 1.266 176.681 175.510 -0.159 0.000 1.051 66 N CA 0.077 53.185 53.050 0.097 0.000 0.917 66 N CB 1.661 40.195 38.487 0.078 0.000 1.164 66 N HN 0.909 nan 8.380 nan 0.000 0.484 67 G N 1.790 110.386 108.800 -0.340 0.000 2.462 67 G HA2 -0.190 3.756 3.960 -0.022 0.000 0.220 67 G HA3 -0.190 3.756 3.960 -0.022 0.000 0.220 67 G C 0.793 175.432 174.900 -0.434 0.000 1.121 67 G CA 0.423 45.009 45.100 -0.857 0.000 0.758 67 G HN 0.603 nan 8.290 nan 0.000 0.559 68 S N -0.189 115.403 115.700 -0.181 0.000 2.559 68 S HA 0.331 4.788 4.470 -0.022 0.000 0.282 68 S C 1.703 176.270 174.600 -0.055 0.000 1.336 68 S CA 0.323 58.476 58.200 -0.078 0.000 1.037 68 S CB 1.094 64.275 63.200 -0.032 0.000 0.853 68 S HN 0.288 nan 8.310 nan 0.000 0.523 69 G N 2.675 111.465 108.800 -0.018 0.000 2.880 69 G HA2 0.017 3.964 3.960 -0.022 0.000 0.209 69 G HA3 0.017 3.964 3.960 -0.022 0.000 0.209 69 G C 0.422 175.324 174.900 0.003 0.000 1.157 69 G CA -0.231 44.870 45.100 0.001 0.000 0.779 69 G HN 0.711 nan 8.290 nan 0.000 0.539 70 N N 0.831 119.531 118.700 0.000 0.000 2.408 70 N HA 0.305 5.032 4.740 -0.022 0.000 0.257 70 N C -1.581 173.934 175.510 0.008 0.000 1.064 70 N CA -2.242 50.811 53.050 0.005 0.000 0.952 70 N CB 1.956 40.447 38.487 0.006 0.000 1.093 70 N HN -0.183 nan 8.380 nan 0.000 0.490 71 P HA -0.100 nan 4.420 nan 0.000 0.219 71 P C 0.194 177.504 177.300 0.018 0.000 1.146 71 P CA 1.222 64.330 63.100 0.013 0.000 0.808 71 P CB 0.302 32.007 31.700 0.009 0.000 0.779 72 K N -0.611 119.799 120.400 0.017 0.000 2.446 72 K HA 0.111 4.418 4.320 -0.022 0.000 0.203 72 K C 0.660 177.275 176.600 0.024 0.000 1.027 72 K CA -0.198 56.102 56.287 0.021 0.000 1.166 72 K CB -0.347 32.163 32.500 0.018 0.000 0.869 72 K HN 0.185 nan 8.250 nan 0.000 0.504 73 Q N 1.728 121.542 119.800 0.023 0.000 2.333 73 Q HA -0.059 4.268 4.340 -0.022 0.000 0.299 73 Q C -0.529 175.492 176.000 0.035 0.000 1.067 73 Q CA 0.731 56.549 55.803 0.025 0.000 0.943 73 Q CB 0.479 29.229 28.738 0.019 0.000 1.233 73 Q HN 0.019 nan 8.270 nan 0.000 0.401 74 R N 3.538 124.063 120.500 0.042 0.000 2.234 74 R HA 0.071 4.398 4.340 -0.022 0.000 0.324 74 R C 0.161 176.507 176.300 0.077 0.000 1.054 74 R CA -0.538 55.599 56.100 0.062 0.000 0.912 74 R CB 0.661 30.998 30.300 0.062 0.000 1.030 74 R HN 0.781 nan 8.270 nan 0.000 0.455 75 D N 2.694 123.143 120.400 0.081 0.000 2.133 75 D HA -0.154 4.473 4.640 -0.022 0.000 0.195 75 D C 1.788 178.231 176.300 0.238 0.000 0.997 75 D CA 1.674 55.698 54.000 0.041 0.000 0.840 75 D CB -0.060 40.609 40.800 -0.218 0.000 0.947 75 D HN 0.834 nan 8.370 nan 0.000 0.452 76 G N 0.136 109.147 108.800 0.353 0.000 2.559 76 G HA2 0.089 4.036 3.960 -0.022 0.000 0.216 76 G HA3 0.089 4.036 3.960 -0.022 0.000 0.216 76 G C 0.640 175.616 174.900 0.126 0.000 1.126 76 G CA 0.650 45.908 45.100 0.263 0.000 0.778 76 G HN 0.455 nan 8.290 nan 0.000 0.543 77 A N 0.246 123.125 122.820 0.099 0.000 2.286 77 A HA 0.678 4.985 4.320 -0.022 0.000 0.286 77 A C -2.298 175.321 177.584 0.059 0.000 1.097 77 A CA -1.294 50.779 52.037 0.061 0.000 0.821 77 A CB 0.633 19.660 19.000 0.045 0.000 1.076 77 A HN 0.107 nan 8.150 nan 0.000 0.490 78 P HA 0.429 nan 4.420 nan 0.000 0.267 78 P C 0.273 177.595 177.300 0.038 0.000 1.200 78 P CA 0.916 64.040 63.100 0.040 0.000 0.772 78 P CB 0.838 32.553 31.700 0.025 0.000 0.855 79 G N 0.163 108.989 108.800 0.044 0.000 2.340 79 G HA2 0.280 4.227 3.960 -0.022 0.000 0.298 79 G HA3 0.280 4.227 3.960 -0.022 0.000 0.298 79 G C -1.610 173.326 174.900 0.061 0.000 1.498 79 G CA -0.631 44.494 45.100 0.041 0.000 0.847 79 G HN 0.353 nan 8.290 nan 0.000 0.594 80 V N 1.638 121.587 119.914 0.060 0.000 2.649 80 V HA 0.565 4.672 4.120 -0.022 0.000 0.292 80 V C 0.011 176.188 176.094 0.138 0.000 1.055 80 V CA -0.539 61.821 62.300 0.100 0.000 1.023 80 V CB 1.297 33.187 31.823 0.113 0.000 0.992 80 V HN 0.668 nan 8.190 nan 0.000 0.480 81 R N 3.002 123.641 120.500 0.232 0.000 2.664 81 R HA 0.700 5.027 4.340 -0.022 0.000 0.286 81 R C 0.012 176.606 176.300 0.490 0.000 0.967 81 R CA -0.567 55.766 56.100 0.388 0.000 0.933 81 R CB 1.695 32.298 30.300 0.505 0.000 1.146 81 R HN 0.839 nan 8.270 nan 0.000 0.468 82 G N 1.023 110.087 108.800 0.439 0.000 2.495 82 G HA2 0.587 4.534 3.960 -0.022 0.000 0.318 82 G HA3 0.587 4.534 3.960 -0.022 0.000 0.318 82 G C -0.968 173.831 174.900 -0.168 0.000 1.257 82 G CA -0.614 44.629 45.100 0.239 0.000 0.962 82 G HN 0.439 nan 8.290 nan 0.000 0.483 83 M N 2.668 121.955 119.600 -0.522 0.000 2.134 83 M HA 0.691 5.158 4.480 -0.022 0.000 0.310 83 M C -0.664 175.117 176.300 -0.865 0.000 0.966 83 M CA -0.665 54.015 55.300 -1.033 0.000 0.922 83 M CB 1.527 33.120 32.600 -1.678 0.000 1.537 83 M HN 0.593 nan 8.290 nan 0.000 0.424 84 A N 4.829 127.032 122.820 -1.028 0.000 2.343 84 A HA 0.804 5.111 4.320 -0.022 0.000 0.316 84 A C -1.402 175.586 177.584 -0.993 0.000 1.104 84 A CA -0.620 50.785 52.037 -1.054 0.000 0.768 84 A CB 1.553 19.594 19.000 -1.598 0.000 1.213 84 A HN 0.623 nan 8.150 nan 0.000 0.456 85 V N 2.229 121.801 119.914 -0.571 0.000 2.540 85 V HA 0.491 4.598 4.120 -0.022 0.000 0.302 85 V C -0.045 175.859 176.094 -0.317 0.000 1.035 85 V CA -0.697 61.295 62.300 -0.513 0.000 0.873 85 V CB 1.703 33.044 31.823 -0.804 0.000 0.992 85 V HN 0.893 nan 8.190 nan 0.000 0.428 86 K N 4.311 124.558 120.400 -0.256 0.000 2.367 86 K HA 0.576 4.883 4.320 -0.022 0.000 0.263 86 K C -1.540 174.810 176.600 -0.417 0.000 1.000 86 K CA -0.449 55.676 56.287 -0.270 0.000 0.891 86 K CB 0.772 33.085 32.500 -0.311 0.000 1.117 86 K HN 0.482 nan 8.250 nan 0.000 0.443 87 F N 1.862 121.698 119.950 -0.190 0.000 2.408 87 F HA 0.246 4.761 4.527 -0.021 0.000 0.344 87 F C 0.689 176.398 175.800 -0.153 0.000 1.112 87 F CA -0.498 57.393 58.000 -0.183 0.000 1.096 87 F CB 1.841 40.639 39.000 -0.337 0.000 1.129 87 F HN 0.283 nan 8.300 nan 0.000 0.486 88 T N 5.156 119.758 114.554 0.080 0.000 2.767 88 T HA 0.511 4.848 4.350 -0.022 0.000 0.288 88 T C 0.091 174.828 174.700 0.062 0.000 0.963 88 T CA -0.528 61.591 62.100 0.032 0.000 1.019 88 T CB 0.401 69.275 68.868 0.010 0.000 0.923 88 T HN 0.302 nan 8.240 nan 0.000 0.468 89 L N 4.993 126.234 121.223 0.030 0.000 2.421 89 L HA 0.308 4.635 4.340 -0.022 0.000 0.263 89 L C -1.215 175.673 176.870 0.030 0.000 1.122 89 L CA -2.380 52.484 54.840 0.040 0.000 0.804 89 L CB 0.648 42.718 42.059 0.019 0.000 1.150 89 L HN 0.368 nan 8.230 nan 0.000 0.457 90 P HA -0.225 nan 4.420 nan 0.000 0.218 90 P C 0.643 177.949 177.300 0.010 0.000 1.154 90 P CA 1.439 64.552 63.100 0.021 0.000 0.872 90 P CB -0.001 31.710 31.700 0.017 0.000 0.790 91 D N -2.298 118.105 120.400 0.005 0.000 2.336 91 D HA 0.029 4.656 4.640 -0.022 0.000 0.229 91 D C 1.418 177.715 176.300 -0.005 0.000 1.061 91 D CA 0.851 54.851 54.000 -0.001 0.000 0.875 91 D CB -0.597 40.201 40.800 -0.004 0.000 0.904 91 D HN 0.290 nan 8.370 nan 0.000 0.525 92 G N 0.708 109.506 108.800 -0.004 0.000 2.268 92 G HA2 -0.332 3.615 3.960 -0.022 0.000 0.240 92 G HA3 -0.332 3.615 3.960 -0.022 0.000 0.240 92 G C 0.549 175.437 174.900 -0.020 0.000 1.010 92 G CA 0.449 45.543 45.100 -0.011 0.000 0.618 92 G HN 0.780 nan 8.290 nan 0.000 0.516 93 S N 0.255 115.944 115.700 -0.019 0.000 2.596 93 S HA 0.623 5.080 4.470 -0.022 0.000 0.260 93 S C 0.304 174.882 174.600 -0.036 0.000 1.336 93 S CA 1.082 59.265 58.200 -0.028 0.000 0.993 93 S CB 1.489 64.675 63.200 -0.023 0.000 0.923 93 S HN 1.880 nan 8.310 nan 0.000 0.567 94 T N -2.391 112.133 114.554 -0.050 0.000 2.896 94 T HA 0.681 5.018 4.350 -0.022 0.000 0.297 94 T C -0.666 173.992 174.700 -0.070 0.000 1.108 94 T CA -0.692 61.370 62.100 -0.064 0.000 1.004 94 T CB 1.675 70.488 68.868 -0.091 0.000 1.159 94 T HN 0.839 nan 8.240 nan 0.000 0.499 95 T N 0.992 115.499 114.554 -0.078 0.000 2.921 95 T HA 0.505 4.842 4.350 -0.022 0.000 0.297 95 T C -1.757 172.947 174.700 0.007 0.000 1.013 95 T CA -0.659 61.397 62.100 -0.074 0.000 0.990 95 T CB 1.194 69.953 68.868 -0.182 0.000 1.023 95 T HN 0.697 nan 8.240 nan 0.000 0.447 96 D N 2.322 122.741 120.400 0.032 0.000 2.268 96 D HA 0.604 5.231 4.640 -0.022 0.000 0.249 96 D C -0.599 175.763 176.300 0.103 0.000 1.008 96 D CA -0.354 53.698 54.000 0.087 0.000 0.939 96 D CB 2.117 42.981 40.800 0.107 0.000 1.170 96 D HN 0.334 nan 8.370 nan 0.000 0.468 97 V N 0.807 120.764 119.914 0.072 0.000 2.482 97 V HA 0.296 4.403 4.120 -0.022 0.000 0.295 97 V C -0.343 175.708 176.094 -0.071 0.000 1.026 97 V CA -0.601 61.696 62.300 -0.006 0.000 0.856 97 V CB 1.771 33.493 31.823 -0.168 0.000 1.001 97 V HN 0.507 nan 8.190 nan 0.000 0.424 98 S N 3.755 119.460 115.700 0.009 0.000 2.449 98 S HA 0.902 5.359 4.470 -0.022 0.000 0.310 98 S C -0.346 174.223 174.600 -0.052 0.000 1.096 98 S CA 0.134 58.297 58.200 -0.061 0.000 1.095 98 S CB 1.198 64.429 63.200 0.051 0.000 1.007 98 S HN 1.247 nan 8.310 nan 0.000 0.474 99 A N 3.766 126.502 122.820 -0.140 0.000 2.549 99 A HA 0.802 5.109 4.320 -0.022 0.000 0.297 99 A C -1.224 176.392 177.584 0.053 0.000 1.061 99 A CA -0.886 51.130 52.037 -0.035 0.000 0.690 99 A CB 1.761 20.740 19.000 -0.036 0.000 1.287 99 A HN 0.807 nan 8.150 nan 0.000 0.402 100 Q N -0.750 119.153 119.800 0.171 0.000 2.587 100 Q HA 0.627 4.953 4.340 -0.022 0.000 0.293 100 Q C 0.399 176.533 176.000 0.224 0.000 1.083 100 Q CA -0.091 55.887 55.803 0.292 0.000 0.792 100 Q CB 0.141 29.031 28.738 0.253 0.000 1.484 100 Q HN 0.793 nan 8.270 nan 0.000 0.446 101 T N -2.851 111.796 114.554 0.154 0.000 3.025 101 T HA 0.159 4.496 4.350 -0.022 0.000 0.270 101 T C 0.796 175.600 174.700 0.173 0.000 1.126 101 T CA 0.443 62.557 62.100 0.023 0.000 1.105 101 T CB -0.471 68.395 68.868 -0.003 0.000 0.884 101 T HN 0.739 nan 8.240 nan 0.000 0.522 102 A N 1.050 123.992 122.820 0.203 0.000 2.354 102 A HA 0.528 4.835 4.320 -0.022 0.000 0.269 102 A C 1.362 179.065 177.584 0.198 0.000 1.109 102 A CA -0.736 51.403 52.037 0.171 0.000 0.800 102 A CB 0.428 19.500 19.000 0.120 0.000 1.045 102 A HN 0.382 nan 8.150 nan 0.000 0.489 103 R N 0.560 121.076 120.500 0.027 0.000 2.092 103 R HA 0.088 4.415 4.340 -0.022 0.000 0.231 103 R C -0.223 175.994 176.300 -0.138 0.000 1.119 103 R CA 1.038 57.013 56.100 -0.209 0.000 0.970 103 R CB -0.230 29.956 30.300 -0.190 0.000 0.864 103 R HN 0.696 nan 8.270 nan 0.000 0.440 104 L N -0.618 120.570 121.223 -0.059 0.000 2.403 104 L HA 0.352 4.679 4.340 -0.022 0.000 0.253 104 L C -1.112 175.749 176.870 -0.016 0.000 1.045 104 L CA -1.340 53.463 54.840 -0.061 0.000 0.845 104 L CB 1.498 43.528 42.059 -0.048 0.000 1.447 104 L HN -0.138 nan 8.230 nan 0.000 0.411 105 L N 0.772 121.982 121.223 -0.022 0.000 2.395 105 L HA 0.220 4.547 4.340 -0.022 0.000 0.269 105 L C 0.966 177.885 176.870 0.082 0.000 1.133 105 L CA 0.205 55.064 54.840 0.032 0.000 0.812 105 L CB 1.800 43.862 42.059 0.005 0.000 1.125 105 L HN 0.502 nan 8.230 nan 0.000 0.452 106 V N 0.704 120.709 119.914 0.151 0.000 2.759 106 V HA 0.058 4.165 4.120 -0.022 0.000 0.256 106 V C 0.869 177.036 176.094 0.122 0.000 1.080 106 V CA 1.254 63.630 62.300 0.128 0.000 1.101 106 V CB -0.528 31.383 31.823 0.145 0.000 0.698 106 V HN 0.746 nan 8.190 nan 0.000 0.477 107 S N -0.696 115.113 115.700 0.181 0.000 2.595 107 S HA 0.563 5.020 4.470 -0.022 0.000 0.281 107 S C 0.743 175.427 174.600 0.140 0.000 1.117 107 S CA 0.068 58.367 58.200 0.165 0.000 0.873 107 S CB 2.086 65.414 63.200 0.212 0.000 1.108 107 S HN 0.732 nan 8.310 nan 0.000 0.477 108 S N 1.112 116.888 115.700 0.126 0.000 2.548 108 S HA 0.230 4.686 4.470 -0.022 0.000 0.215 108 S C 0.683 175.334 174.600 0.084 0.000 0.976 108 S CA 0.560 58.817 58.200 0.094 0.000 0.908 108 S CB -0.432 62.816 63.200 0.081 0.000 0.781 108 S HN 1.051 nan 8.310 nan 0.000 0.519 109 T N -2.540 112.074 114.554 0.100 0.000 2.883 109 T HA 0.609 4.946 4.350 -0.022 0.000 0.296 109 T C -2.816 171.923 174.700 0.065 0.000 1.117 109 T CA -1.750 60.385 62.100 0.060 0.000 1.006 109 T CB 1.570 70.466 68.868 0.046 0.000 1.191 109 T HN -0.246 nan 8.240 nan 0.000 0.508 110 P HA 0.013 nan 4.420 nan 0.000 0.216 110 P C 1.125 178.403 177.300 -0.037 0.000 1.153 110 P CA 0.995 64.051 63.100 -0.074 0.000 0.848 110 P CB 0.096 31.505 31.700 -0.485 0.000 0.787 111 E N -0.312 119.833 120.200 -0.092 0.000 2.058 111 E HA -0.146 4.190 4.350 -0.022 0.000 0.194 111 E C 2.304 178.925 176.600 0.035 0.000 0.997 111 E CA 1.789 58.166 56.400 -0.040 0.000 0.801 111 E CB -1.670 28.015 29.700 -0.025 0.000 0.746 111 E HN 0.205 nan 8.360 nan 0.000 0.450 112 G N -0.064 108.794 108.800 0.096 0.000 2.440 112 G HA2 -0.302 3.645 3.960 -0.022 0.000 0.218 112 G HA3 -0.302 3.645 3.960 -0.022 0.000 0.218 112 G C 1.504 176.425 174.900 0.035 0.000 1.154 112 G CA 0.775 45.917 45.100 0.070 0.000 0.767 112 G HN 0.262 nan 8.290 nan 0.000 0.552 113 F N 1.170 121.118 119.950 -0.004 0.000 2.102 113 F HA -0.032 4.482 4.527 -0.022 0.000 0.298 113 F C 2.491 178.297 175.800 0.010 0.000 1.105 113 F CA 0.983 59.000 58.000 0.028 0.000 1.239 113 F CB 0.004 39.052 39.000 0.079 0.000 0.991 113 F HN -0.003 nan 8.300 nan 0.000 0.474 114 I N 0.444 121.105 120.570 0.151 0.000 2.226 114 I HA -0.271 3.886 4.170 -0.022 0.000 0.245 114 I C 1.990 178.045 176.117 -0.102 0.000 1.100 114 I CA 1.384 62.714 61.300 0.050 0.000 1.374 114 I CB -1.536 36.524 38.000 0.101 0.000 1.057 114 I HN 0.139 nan 8.210 nan 0.000 0.413 115 D N 0.693 121.004 120.400 -0.148 0.000 2.182 115 D HA -0.188 4.438 4.640 -0.022 0.000 0.201 115 D C 2.160 178.196 176.300 -0.441 0.000 0.986 115 D CA 0.915 54.754 54.000 -0.269 0.000 0.847 115 D CB -0.224 40.395 40.800 -0.302 0.000 0.942 115 D HN 0.199 nan 8.370 nan 0.000 0.467 116 L N 0.343 121.300 121.223 -0.443 0.000 2.109 116 L HA -0.024 4.303 4.340 -0.022 0.000 0.207 116 L C 2.030 178.744 176.870 -0.259 0.000 1.086 116 L CA 1.219 55.855 54.840 -0.340 0.000 0.760 116 L CB -0.426 41.544 42.059 -0.148 0.000 0.910 116 L HN 0.013 nan 8.230 nan 0.000 0.437 117 L N -0.999 120.053 121.223 -0.286 0.000 2.275 117 L HA -0.170 4.157 4.340 -0.022 0.000 0.215 117 L C 2.382 179.184 176.870 -0.113 0.000 1.119 117 L CA 0.947 55.669 54.840 -0.196 0.000 0.790 117 L CB -0.357 41.611 42.059 -0.152 0.000 0.919 117 L HN 0.298 nan 8.230 nan 0.000 0.443 118 K N 0.078 120.406 120.400 -0.120 0.000 2.005 118 K HA 0.010 4.317 4.320 -0.022 0.000 0.206 118 K C 2.034 178.585 176.600 -0.081 0.000 1.044 118 K CA 1.099 57.336 56.287 -0.082 0.000 0.942 118 K CB -0.218 32.233 32.500 -0.082 0.000 0.727 118 K HN 0.162 nan 8.250 nan 0.000 0.439 119 A N 1.046 123.798 122.820 -0.114 0.000 2.259 119 A HA -0.080 4.227 4.320 -0.022 0.000 0.212 119 A C 1.804 179.359 177.584 -0.048 0.000 1.178 119 A CA 0.968 52.958 52.037 -0.078 0.000 0.734 119 A CB -0.497 18.445 19.000 -0.097 0.000 0.774 119 A HN 0.313 nan 8.150 nan 0.000 0.481 120 M N -0.932 118.631 119.600 -0.061 0.000 2.441 120 M HA 0.121 4.588 4.480 -0.022 0.000 0.244 120 M C 1.034 177.314 176.300 -0.033 0.000 1.122 120 M CA -0.052 55.221 55.300 -0.045 0.000 1.041 120 M CB 0.152 32.712 32.600 -0.068 0.000 1.438 120 M HN 0.303 nan 8.290 nan 0.000 0.484 121 R N 2.480 122.961 120.500 -0.032 0.000 2.537 121 R HA 0.216 4.543 4.340 -0.022 0.000 0.280 121 R C -2.655 173.637 176.300 -0.014 0.000 1.058 121 R CA -1.096 54.991 56.100 -0.021 0.000 1.057 121 R CB 0.157 30.445 30.300 -0.019 0.000 0.973 121 R HN 0.066 nan 8.270 nan 0.000 0.438 122 P HA 0.269 nan 4.420 nan 0.000 0.275 122 P C -0.009 177.289 177.300 -0.004 0.000 1.266 122 P CA 0.193 63.290 63.100 -0.005 0.000 0.793 122 P CB 0.604 32.302 31.700 -0.003 0.000 1.074 123 G N -1.755 107.044 108.800 -0.003 0.000 2.601 123 G HA2 -0.233 3.713 3.960 -0.022 0.000 0.224 123 G HA3 -0.233 3.713 3.960 -0.022 0.000 0.224 123 G C 0.497 175.396 174.900 -0.002 0.000 1.171 123 G CA -0.086 45.013 45.100 -0.002 0.000 1.009 123 G HN 0.487 nan 8.290 nan 0.000 0.589 124 L N 0.598 121.820 121.223 -0.002 0.000 2.451 124 L HA -0.184 4.143 4.340 -0.022 0.000 0.249 124 L C 2.005 178.875 176.870 -0.001 0.000 1.106 124 L CA 2.905 57.744 54.840 -0.001 0.000 0.821 124 L CB -1.455 40.603 42.059 -0.002 0.000 0.966 124 L HN 1.112 nan 8.230 nan 0.000 0.414 125 T N -3.864 110.689 114.554 -0.001 0.000 3.253 125 T HA 0.323 4.659 4.350 -0.022 0.000 0.391 125 T C 0.522 175.222 174.700 -0.000 0.000 1.527 125 T CA -0.367 61.733 62.100 0.000 0.000 1.268 125 T CB 1.090 69.959 68.868 0.002 0.000 1.126 125 T HN 0.247 nan 8.240 nan 0.000 0.620 126 T N 3.292 117.846 114.554 -0.001 0.000 2.588 126 T HA -0.023 4.313 4.350 -0.022 0.000 0.261 126 T C -0.750 173.952 174.700 0.002 0.000 1.069 126 T CA 1.377 63.476 62.100 -0.002 0.000 1.172 126 T CB -1.199 67.668 68.868 -0.002 0.000 0.863 126 T HN 0.367 nan 8.240 nan 0.000 0.408 127 P HA -0.016 nan 4.420 nan 0.000 0.223 127 P C 1.322 178.628 177.300 0.009 0.000 1.144 127 P CA 0.522 63.625 63.100 0.006 0.000 0.783 127 P CB -0.077 31.625 31.700 0.004 0.000 0.771 128 L N -0.414 120.814 121.223 0.009 0.000 2.062 128 L HA 0.056 4.382 4.340 -0.022 0.000 0.202 128 L C 2.195 179.075 176.870 0.018 0.000 1.079 128 L CA 1.651 56.498 54.840 0.012 0.000 0.755 128 L CB -0.982 41.082 42.059 0.008 0.000 0.913 128 L HN -0.306 nan 8.230 nan 0.000 0.445 129 R N -0.545 119.964 120.500 0.013 0.000 2.152 129 R HA -0.092 4.235 4.340 -0.022 0.000 0.232 129 R C 1.592 177.911 176.300 0.032 0.000 1.117 129 R CA 1.169 57.279 56.100 0.016 0.000 0.981 129 R CB -0.517 29.782 30.300 -0.001 0.000 0.870 129 R HN 0.266 nan 8.270 nan 0.000 0.451 130 L N -0.067 121.174 121.223 0.030 0.000 2.713 130 L HA 0.088 4.415 4.340 -0.022 0.000 0.245 130 L C 0.912 177.818 176.870 0.060 0.000 1.169 130 L CA 0.454 55.323 54.840 0.049 0.000 0.962 130 L CB 0.251 42.325 42.059 0.024 0.000 1.161 130 L HN 0.077 nan 8.230 nan 0.000 0.427 131 A N -2.982 119.876 122.820 0.063 0.000 1.895 131 A HA 0.106 4.413 4.320 -0.022 0.000 0.198 131 A C 1.783 179.411 177.584 0.074 0.000 1.709 131 A CA 0.547 52.616 52.037 0.053 0.000 1.194 131 A CB 0.036 19.054 19.000 0.030 0.000 1.260 131 A HN 0.250 nan 8.150 nan 0.000 0.441 132 T N -0.477 114.123 114.554 0.077 0.000 3.025 132 T HA -0.110 4.227 4.350 -0.022 0.000 0.270 132 T C 1.498 176.288 174.700 0.151 0.000 1.126 132 T CA 1.589 63.738 62.100 0.081 0.000 1.105 132 T CB -0.503 68.398 68.868 0.055 0.000 0.884 132 T HN 0.667 nan 8.240 nan 0.000 0.522 133 H N 0.473 119.568 119.070 0.041 0.000 2.317 133 H HA 0.064 4.606 4.556 -0.022 0.000 0.304 133 H C 2.001 177.399 175.328 0.118 0.000 1.067 133 H CA 0.347 56.441 56.048 0.077 0.000 1.352 133 H CB 0.062 29.827 29.762 0.004 0.000 1.398 133 H HN 0.093 nan 8.280 nan 0.000 0.510 134 L N 0.834 122.095 121.223 0.063 0.000 2.089 134 L HA -0.215 4.112 4.340 -0.022 0.000 0.213 134 L C 2.635 179.522 176.870 0.029 0.000 1.079 134 L CA 1.046 55.874 54.840 -0.019 0.000 0.758 134 L CB -1.163 40.887 42.059 -0.014 0.000 0.891 134 L HN 0.379 nan 8.230 nan 0.000 0.433 135 L N -0.430 120.827 121.223 0.057 0.000 2.083 135 L HA -0.157 4.169 4.340 -0.022 0.000 0.209 135 L C 2.412 179.304 176.870 0.037 0.000 1.083 135 L CA 1.822 56.686 54.840 0.040 0.000 0.752 135 L CB -0.587 41.496 42.059 0.040 0.000 0.899 135 L HN 0.207 nan 8.230 nan 0.000 0.433 136 T N -2.104 112.507 114.554 0.096 0.000 2.896 136 T HA -0.038 4.299 4.350 -0.022 0.000 0.263 136 T C 0.050 174.654 174.700 -0.161 0.000 1.050 136 T CA 1.013 63.132 62.100 0.032 0.000 1.140 136 T CB -0.311 68.676 68.868 0.198 0.000 0.877 136 T HN 0.312 nan 8.240 nan 0.000 0.457 137 H N 0.532 119.608 119.070 0.010 0.000 2.539 137 H HA 0.324 4.867 4.556 -0.022 0.000 0.247 137 H C -2.030 173.247 175.328 -0.085 0.000 1.363 137 H CA -2.148 53.869 56.048 -0.051 0.000 1.371 137 H CB 1.058 30.743 29.762 -0.129 0.000 1.438 137 H HN 0.076 nan 8.280 nan 0.000 0.523 138 P HA -0.269 nan 4.420 nan 0.000 0.213 138 P C 1.454 178.754 177.300 -0.001 0.000 1.170 138 P CA 1.687 64.785 63.100 -0.004 0.000 0.902 138 P CB 0.315 32.008 31.700 -0.012 0.000 0.789 139 R N -0.139 120.367 120.500 0.011 0.000 2.246 139 R HA -0.215 4.112 4.340 -0.022 0.000 0.266 139 R C 2.022 178.321 176.300 -0.001 0.000 1.163 139 R CA 1.804 57.912 56.100 0.014 0.000 0.992 139 R CB -2.083 28.239 30.300 0.037 0.000 0.895 139 R HN 0.239 nan 8.270 nan 0.000 0.465 140 L N 0.837 122.048 121.223 -0.021 0.000 2.376 140 L HA -0.012 4.315 4.340 -0.022 0.000 0.219 140 L C 2.289 179.134 176.870 -0.041 0.000 1.133 140 L CA 0.510 55.319 54.840 -0.051 0.000 0.816 140 L CB -0.172 41.809 42.059 -0.131 0.000 0.933 140 L HN 0.239 nan 8.230 nan 0.000 0.449 141 L N -0.660 120.545 121.223 -0.029 0.000 2.265 141 L HA -0.105 4.222 4.340 -0.022 0.000 0.215 141 L C 2.012 178.873 176.870 -0.016 0.000 1.117 141 L CA 1.080 55.907 54.840 -0.022 0.000 0.782 141 L CB -0.576 41.474 42.059 -0.015 0.000 0.914 141 L HN 0.310 nan 8.230 nan 0.000 0.441 142 G N -1.678 107.114 108.800 -0.012 0.000 3.393 142 G HA2 0.276 4.223 3.960 -0.022 0.000 0.255 142 G HA3 0.276 4.223 3.960 -0.022 0.000 0.255 142 G C 1.420 176.315 174.900 -0.009 0.000 1.097 142 G CA 0.518 45.612 45.100 -0.009 0.000 0.780 142 G HN 0.320 nan 8.290 nan 0.000 0.540 143 A N 0.744 123.557 122.820 -0.013 0.000 1.897 143 A HA 0.123 4.429 4.320 -0.022 0.000 0.215 143 A C 2.204 179.781 177.584 -0.011 0.000 1.181 143 A CA 1.249 53.280 52.037 -0.011 0.000 0.620 143 A CB -0.411 18.581 19.000 -0.015 0.000 0.821 143 A HN 0.452 nan 8.150 nan 0.000 0.443 144 L N 0.554 121.769 121.223 -0.014 0.000 2.119 144 L HA -0.235 4.092 4.340 -0.022 0.000 0.226 144 L C -0.649 176.213 176.870 -0.014 0.000 1.093 144 L CA 3.077 57.909 54.840 -0.013 0.000 0.806 144 L CB -1.412 40.639 42.059 -0.013 0.000 0.902 144 L HN 0.202 nan 8.230 nan 0.000 0.444 145 P HA -0.206 nan 4.420 nan 0.000 0.214 145 P C 2.149 179.436 177.300 -0.022 0.000 1.163 145 P CA 1.730 64.819 63.100 -0.019 0.000 0.889 145 P CB -0.070 31.621 31.700 -0.016 0.000 0.790 146 L N -1.775 119.439 121.223 -0.016 0.000 2.056 146 L HA -0.132 4.194 4.340 -0.022 0.000 0.207 146 L C 2.499 179.364 176.870 -0.007 0.000 1.078 146 L CA 1.116 55.947 54.840 -0.015 0.000 0.749 146 L CB -0.880 41.173 42.059 -0.010 0.000 0.901 146 L HN -0.028 nan 8.230 nan 0.000 0.433 147 L N -0.476 120.745 121.223 -0.002 0.000 2.042 147 L HA -0.263 4.064 4.340 -0.022 0.000 0.210 147 L C 2.830 179.698 176.870 -0.003 0.000 1.076 147 L CA 1.325 56.168 54.840 0.006 0.000 0.749 147 L CB -0.473 41.588 42.059 0.003 0.000 0.893 147 L HN 0.250 nan 8.230 nan 0.000 0.432 148 R N 0.155 120.645 120.500 -0.016 0.000 2.073 148 R HA -0.223 4.104 4.340 -0.022 0.000 0.234 148 R C 2.323 178.594 176.300 -0.047 0.000 1.134 148 R CA 1.800 57.883 56.100 -0.027 0.000 0.952 148 R CB -0.189 30.091 30.300 -0.032 0.000 0.850 148 R HN 0.344 nan 8.270 nan 0.000 0.433 149 E N -0.202 119.962 120.200 -0.059 0.000 2.118 149 E HA -0.203 4.134 4.350 -0.022 0.000 0.195 149 E C 1.376 177.935 176.600 -0.068 0.000 0.992 149 E CA 1.328 57.671 56.400 -0.096 0.000 0.804 149 E CB -0.093 29.561 29.700 -0.076 0.000 0.741 149 E HN 0.480 nan 8.360 nan 0.000 0.458 150 A N 0.348 123.161 122.820 -0.012 0.000 2.235 150 A HA -0.015 4.292 4.320 -0.022 0.000 0.208 150 A C 1.383 178.988 177.584 0.035 0.000 1.172 150 A CA 0.495 52.550 52.037 0.030 0.000 0.786 150 A CB -0.007 19.027 19.000 0.056 0.000 0.804 150 A HN 0.227 nan 8.150 nan 0.000 0.479 151 N N -0.652 118.055 118.700 0.012 0.000 2.170 151 N HA 0.092 4.818 4.740 -0.022 0.000 0.222 151 N C -0.056 175.468 175.510 0.023 0.000 1.218 151 N CA -0.125 52.940 53.050 0.026 0.000 0.889 151 N CB 0.574 39.074 38.487 0.021 0.000 1.083 151 N HN 0.413 nan 8.380 nan 0.000 0.520 152 R N 0.550 121.043 120.500 -0.012 0.000 2.817 152 R HA 0.087 4.414 4.340 -0.022 0.000 0.264 152 R C -0.106 176.267 176.300 0.121 0.000 1.009 152 R CA 0.221 56.316 56.100 -0.008 0.000 1.133 152 R CB 0.533 30.701 30.300 -0.221 0.000 1.013 152 R HN -0.064 nan 8.270 nan 0.000 0.453 153 I N 4.496 125.166 120.570 0.166 0.000 2.287 153 I HA 0.163 4.320 4.170 -0.022 0.000 0.290 153 I C -1.861 174.420 176.117 0.273 0.000 1.069 153 I CA -2.350 59.065 61.300 0.193 0.000 1.237 153 I CB 0.955 39.052 38.000 0.162 0.000 1.418 153 I HN 0.356 nan 8.210 nan 0.000 0.481 154 P HA 0.063 nan 4.420 nan 0.000 0.271 154 P C 0.410 177.711 177.300 0.001 0.000 1.216 154 P CA -0.231 62.878 63.100 0.014 0.000 0.776 154 P CB 1.359 33.019 31.700 -0.068 0.000 0.881 155 A N 2.611 125.381 122.820 -0.085 0.000 2.067 155 A HA 0.015 4.322 4.320 -0.022 0.000 0.219 155 A C 1.131 178.732 177.584 0.029 0.000 1.158 155 A CA 1.469 53.525 52.037 0.030 0.000 0.661 155 A CB -0.455 18.513 19.000 -0.054 0.000 0.801 155 A HN 0.686 nan 8.150 nan 0.000 0.452 156 S N -4.020 111.605 115.700 -0.125 0.000 2.552 156 S HA 0.458 4.915 4.470 -0.022 0.000 0.272 156 S C 0.059 174.542 174.600 -0.195 0.000 1.150 156 S CA -0.567 57.523 58.200 -0.184 0.000 0.849 156 S CB 0.066 63.197 63.200 -0.116 0.000 1.113 156 S HN 0.235 nan 8.310 nan 0.000 0.458 157 Y N 1.750 121.894 120.300 -0.260 0.000 2.403 157 Y HA 0.011 4.547 4.550 -0.022 0.000 0.291 157 Y C 2.396 178.190 175.900 -0.177 0.000 1.143 157 Y CA 1.019 58.923 58.100 -0.325 0.000 1.257 157 Y CB 0.073 38.010 38.460 -0.872 0.000 0.984 157 Y HN 0.788 nan 8.280 nan 0.000 0.550 158 A N -0.734 122.080 122.820 -0.010 0.000 2.251 158 A HA -0.018 4.289 4.320 -0.022 0.000 0.209 158 A C 1.559 179.131 177.584 -0.019 0.000 1.187 158 A CA 1.173 53.269 52.037 0.099 0.000 0.823 158 A CB -0.622 18.357 19.000 -0.035 0.000 0.846 158 A HN 0.330 nan 8.150 nan 0.000 0.486 159 T N -3.741 110.782 114.554 -0.051 0.000 3.266 159 T HA 0.404 4.740 4.350 -0.022 0.000 0.278 159 T C 0.093 174.657 174.700 -0.227 0.000 1.010 159 T CA 0.294 62.295 62.100 -0.165 0.000 0.909 159 T CB -0.062 68.668 68.868 -0.231 0.000 1.122 159 T HN 0.121 nan 8.240 nan 0.000 0.536 160 T N 1.409 115.943 114.554 -0.034 0.000 2.864 160 T HA 0.526 4.862 4.350 -0.022 0.000 0.299 160 T C -1.759 172.974 174.700 0.056 0.000 1.166 160 T CA -0.768 61.314 62.100 -0.029 0.000 1.007 160 T CB 2.084 70.915 68.868 -0.061 0.000 1.219 160 T HN 0.549 nan 8.240 nan 0.000 0.506 161 E N 1.285 121.454 120.200 -0.051 0.000 2.222 161 E HA 0.638 4.975 4.350 -0.022 0.000 0.267 161 E C -1.500 174.792 176.600 -0.513 0.000 0.963 161 E CA -0.821 55.564 56.400 -0.025 0.000 0.837 161 E CB 1.360 31.115 29.700 0.091 0.000 1.183 161 E HN 0.511 nan 8.360 nan 0.000 0.403 162 Y N -0.316 119.849 120.300 -0.226 0.000 2.536 162 Y HA 0.397 4.935 4.550 -0.021 0.000 0.347 162 Y C -0.116 175.450 175.900 -0.557 0.000 1.000 162 Y CA -0.949 56.931 58.100 -0.366 0.000 1.051 162 Y CB 1.794 40.156 38.460 -0.164 0.000 1.259 162 Y HN 0.478 nan 8.280 nan 0.000 0.468 163 H N -0.110 119.084 119.070 0.208 0.000 2.637 163 H HA 0.324 4.867 4.556 -0.021 0.000 0.363 163 H C 0.483 175.798 175.328 -0.023 0.000 1.131 163 H CA -0.615 55.477 56.048 0.074 0.000 1.183 163 H CB 2.112 31.927 29.762 0.089 0.000 1.637 163 H HN 0.950 nan 8.280 nan 0.000 0.531 164 G N 1.356 110.162 108.800 0.010 0.000 2.623 164 G HA2 0.032 3.979 3.960 -0.022 0.000 0.214 164 G HA3 0.032 3.979 3.960 -0.022 0.000 0.214 164 G C 1.203 176.011 174.900 -0.153 0.000 1.138 164 G CA 0.365 45.466 45.100 0.001 0.000 0.794 164 G HN 0.736 nan 8.290 nan 0.000 0.535 165 L N -0.919 120.168 121.223 -0.227 0.000 3.832 165 L HA -0.278 4.048 4.340 -0.022 0.000 0.359 165 L C 0.730 177.364 176.870 -0.394 0.000 2.750 165 L CA 1.746 56.378 54.840 -0.348 0.000 2.342 165 L CB -1.690 40.125 42.059 -0.407 0.000 2.206 165 L HN 0.348 nan 8.230 nan 0.000 0.725 166 H N 0.601 119.597 119.070 -0.123 0.000 2.690 166 H HA 0.541 5.083 4.556 -0.022 0.000 0.365 166 H C 0.429 175.621 175.328 -0.227 0.000 1.142 166 H CA 0.302 56.237 56.048 -0.188 0.000 1.417 166 H CB 0.728 30.352 29.762 -0.229 0.000 1.446 166 H HN 0.400 nan 8.280 nan 0.000 0.599 167 A N 3.103 125.870 122.820 -0.088 0.000 2.309 167 A HA 0.502 4.809 4.320 -0.022 0.000 0.298 167 A C -0.824 176.746 177.584 -0.023 0.000 1.165 167 A CA -0.315 51.746 52.037 0.039 0.000 0.821 167 A CB -0.082 19.099 19.000 0.303 0.000 1.102 167 A HN 0.455 nan 8.150 nan 0.000 0.500 168 F N 0.568 120.537 119.950 0.032 0.000 2.532 168 F HA 0.540 5.054 4.527 -0.022 0.000 0.321 168 F C 0.679 176.497 175.800 0.029 0.000 1.089 168 F CA -0.504 57.541 58.000 0.074 0.000 0.926 168 F CB 2.012 41.054 39.000 0.070 0.000 1.168 168 F HN 0.624 nan 8.300 nan 0.000 0.459 169 R N 2.320 122.859 120.500 0.065 0.000 2.202 169 R HA 0.243 4.570 4.340 -0.022 0.000 0.334 169 R C -1.714 174.698 176.300 0.185 0.000 1.036 169 R CA -0.447 55.429 56.100 -0.372 0.000 0.878 169 R CB 0.445 30.355 30.300 -0.650 0.000 1.067 169 R HN 0.565 nan 8.270 nan 0.000 0.457 170 W N 6.078 127.304 121.300 -0.123 0.000 2.349 170 W HA 0.350 4.997 4.660 -0.022 0.000 0.309 170 W C -0.724 175.756 176.519 -0.065 0.000 1.083 170 W CA -0.797 56.529 57.345 -0.031 0.000 1.224 170 W CB 0.750 30.222 29.460 0.020 0.000 1.256 170 W HN 0.392 nan 8.180 nan 0.000 0.461 171 I N 3.481 124.103 120.570 0.086 0.000 2.377 171 I HA 0.575 4.732 4.170 -0.022 0.000 0.293 171 I C 0.542 176.651 176.117 -0.012 0.000 0.987 171 I CA -0.765 60.550 61.300 0.024 0.000 1.185 171 I CB 0.994 38.993 38.000 -0.001 0.000 1.341 171 I HN 0.402 nan 8.210 nan 0.000 0.455 172 A N 4.054 126.875 122.820 0.002 0.000 2.269 172 A HA 0.825 5.131 4.320 -0.022 0.000 0.327 172 A C 1.273 178.844 177.584 -0.022 0.000 1.112 172 A CA 0.009 52.033 52.037 -0.020 0.000 0.865 172 A CB 0.587 19.588 19.000 0.002 0.000 1.227 172 A HN 0.865 nan 8.150 nan 0.000 0.498 173 A N 0.163 122.965 122.820 -0.030 0.000 2.024 173 A HA -0.155 4.151 4.320 -0.022 0.000 0.220 173 A C 1.401 178.977 177.584 -0.012 0.000 1.164 173 A CA 2.133 54.156 52.037 -0.024 0.000 0.643 173 A CB -0.671 18.313 19.000 -0.027 0.000 0.806 173 A HN 0.876 nan 8.150 nan 0.000 0.451 174 D N -1.990 118.406 120.400 -0.007 0.000 2.363 174 D HA 0.196 4.823 4.640 -0.022 0.000 0.226 174 D C 1.233 177.535 176.300 0.004 0.000 1.020 174 D CA 1.133 55.133 54.000 -0.000 0.000 0.892 174 D CB -0.583 40.219 40.800 0.003 0.000 0.900 174 D HN 0.838 nan 8.370 nan 0.000 0.531 175 G N 0.349 109.151 108.800 0.003 0.000 2.195 175 G HA2 -0.289 3.658 3.960 -0.022 0.000 0.246 175 G HA3 -0.289 3.658 3.960 -0.022 0.000 0.246 175 G C 0.396 175.304 174.900 0.014 0.000 0.984 175 G CA 0.389 45.493 45.100 0.007 0.000 0.633 175 G HN 0.808 nan 8.290 nan 0.000 0.525 176 S N 0.039 115.749 115.700 0.018 0.000 2.576 176 S HA 0.802 5.259 4.470 -0.022 0.000 0.276 176 S C 0.242 174.861 174.600 0.032 0.000 1.339 176 S CA 0.752 58.968 58.200 0.027 0.000 1.039 176 S CB 2.139 65.358 63.200 0.031 0.000 0.902 176 S HN 2.021 nan 8.310 nan 0.000 0.516 177 A N 2.054 124.895 122.820 0.034 0.000 2.515 177 A HA 0.920 5.227 4.320 -0.022 0.000 0.296 177 A C -0.454 177.150 177.584 0.032 0.000 1.094 177 A CA -1.198 50.851 52.037 0.020 0.000 0.718 177 A CB 1.515 20.501 19.000 -0.024 0.000 1.307 177 A HN 1.141 nan 8.150 nan 0.000 0.408 178 R N 0.365 120.870 120.500 0.008 0.000 2.629 178 R HA 0.548 4.875 4.340 -0.022 0.000 0.266 178 R C -2.231 174.060 176.300 -0.015 0.000 1.051 178 R CA -0.555 55.581 56.100 0.060 0.000 0.895 178 R CB 0.621 30.977 30.300 0.093 0.000 1.246 178 R HN 0.414 nan 8.270 nan 0.000 0.459 179 F N 1.403 121.402 119.950 0.082 0.000 2.385 179 F HA 0.545 5.059 4.527 -0.022 0.000 0.336 179 F C 0.681 176.573 175.800 0.154 0.000 1.100 179 F CA -0.207 57.870 58.000 0.128 0.000 1.116 179 F CB 2.059 41.149 39.000 0.150 0.000 1.166 179 F HN 0.455 nan 8.300 nan 0.000 0.511 180 V N 0.798 120.858 119.914 0.244 0.000 3.078 180 V HA 0.719 4.826 4.120 -0.022 0.000 0.311 180 V C -0.924 175.180 176.094 0.016 0.000 1.138 180 V CA -1.218 61.154 62.300 0.121 0.000 1.007 180 V CB 2.321 33.947 31.823 -0.328 0.000 1.045 180 V HN 0.754 nan 8.190 nan 0.000 0.432 181 R N 1.262 121.724 120.500 -0.062 0.000 2.599 181 R HA 0.584 4.911 4.340 -0.022 0.000 0.295 181 R C -1.392 174.833 176.300 -0.124 0.000 0.963 181 R CA -0.586 55.331 56.100 -0.305 0.000 0.883 181 R CB 2.275 32.232 30.300 -0.572 0.000 1.171 181 R HN 0.855 nan 8.270 nan 0.000 0.450 182 Y N 2.038 122.241 120.300 -0.162 0.000 2.301 182 Y HA 0.263 4.800 4.550 -0.022 0.000 0.325 182 Y C 0.542 176.243 175.900 -0.332 0.000 1.203 182 Y CA -0.657 57.419 58.100 -0.041 0.000 1.255 182 Y CB 1.132 39.618 38.460 0.042 0.000 1.232 182 Y HN 0.289 nan 8.280 nan 0.000 0.501 183 H N 3.799 123.127 119.070 0.431 0.000 3.017 183 H HA 0.307 4.850 4.556 -0.022 0.000 0.340 183 H C -1.266 174.227 175.328 0.276 0.000 1.014 183 H CA -0.696 55.549 56.048 0.327 0.000 1.341 183 H CB 1.755 31.727 29.762 0.349 0.000 1.739 183 H HN 0.578 nan 8.280 nan 0.000 0.506 184 L N 4.120 125.509 121.223 0.277 0.000 2.283 184 L HA 0.296 4.623 4.340 -0.022 0.000 0.281 184 L C 0.446 177.614 176.870 0.497 0.000 1.033 184 L CA -1.040 53.976 54.840 0.293 0.000 0.848 184 L CB 1.109 43.193 42.059 0.041 0.000 1.226 184 L HN 0.290 nan 8.230 nan 0.000 0.429 185 V N 2.226 122.416 119.914 0.461 0.000 2.532 185 V HA 0.695 4.802 4.120 -0.022 0.000 0.295 185 V C -2.380 173.813 176.094 0.165 0.000 1.041 185 V CA -2.079 60.424 62.300 0.338 0.000 0.926 185 V CB 1.355 33.305 31.823 0.211 0.000 0.992 185 V HN 0.422 nan 8.190 nan 0.000 0.457 186 P HA 0.262 nan 4.420 nan 0.000 0.281 186 P C 0.529 177.634 177.300 -0.325 0.000 1.249 186 P CA 0.019 62.676 63.100 -0.739 0.000 0.810 186 P CB 1.609 32.895 31.700 -0.689 0.000 1.008 187 T N -2.056 112.309 114.554 -0.316 0.000 3.065 187 T HA 0.251 4.588 4.350 -0.022 0.000 0.252 187 T C 0.946 175.567 174.700 -0.132 0.000 1.099 187 T CA 0.007 62.021 62.100 -0.143 0.000 1.063 187 T CB -0.334 68.482 68.868 -0.086 0.000 0.948 187 T HN 0.497 nan 8.240 nan 0.000 0.506 188 A N 1.332 124.037 122.820 -0.192 0.000 2.322 188 A HA 0.783 5.090 4.320 -0.022 0.000 0.269 188 A C 0.721 178.233 177.584 -0.120 0.000 1.094 188 A CA -0.374 51.579 52.037 -0.141 0.000 0.807 188 A CB -0.052 18.854 19.000 -0.158 0.000 1.047 188 A HN 0.763 nan 8.150 nan 0.000 0.487 189 A N 1.508 124.278 122.820 -0.085 0.000 2.520 189 A HA 0.349 4.656 4.320 -0.022 0.000 0.245 189 A C 0.362 177.893 177.584 -0.090 0.000 1.072 189 A CA -0.053 51.946 52.037 -0.064 0.000 0.761 189 A CB -0.304 18.670 19.000 -0.044 0.000 1.004 189 A HN 0.824 nan 8.150 nan 0.000 0.499 190 E N 0.831 120.992 120.200 -0.064 0.000 2.413 190 E HA 0.243 4.580 4.350 -0.022 0.000 0.263 190 E C -0.012 176.486 176.600 -0.170 0.000 1.015 190 E CA 0.399 56.732 56.400 -0.111 0.000 0.916 190 E CB 0.575 30.303 29.700 0.047 0.000 0.947 190 E HN 0.696 nan 8.360 nan 0.000 0.440 191 E N 2.833 122.761 120.200 -0.454 0.000 2.321 191 E HA 0.259 4.596 4.350 -0.022 0.000 0.281 191 E C -1.782 174.429 176.600 -0.649 0.000 0.910 191 E CA -0.476 55.712 56.400 -0.353 0.000 0.770 191 E CB 0.890 30.482 29.700 -0.180 0.000 1.225 191 E HN 0.364 nan 8.360 nan 0.000 0.417 192 Y N 1.799 122.101 120.300 0.003 0.000 2.602 192 Y HA 0.546 5.083 4.550 -0.022 0.000 0.342 192 Y C -0.296 175.605 175.900 0.001 0.000 1.029 192 Y CA -0.977 57.127 58.100 0.008 0.000 1.080 192 Y CB 1.507 39.970 38.460 0.005 0.000 1.284 192 Y HN 0.376 nan 8.280 nan 0.000 0.485 193 L N 1.332 122.650 121.223 0.158 0.000 2.331 193 L HA 0.614 4.941 4.340 -0.022 0.000 0.275 193 L C 0.118 177.023 176.870 0.058 0.000 1.022 193 L CA -1.016 53.860 54.840 0.060 0.000 0.812 193 L CB 1.792 43.848 42.059 -0.005 0.000 1.257 193 L HN 0.748 nan 8.230 nan 0.000 0.435 194 S N 0.867 116.579 115.700 0.020 0.000 2.614 194 S HA 0.333 4.790 4.470 -0.022 0.000 0.265 194 S C 1.194 175.794 174.600 -0.001 0.000 1.303 194 S CA -0.112 58.095 58.200 0.011 0.000 1.000 194 S CB 1.507 64.707 63.200 -0.000 0.000 0.935 194 S HN 0.736 nan 8.310 nan 0.000 0.551 195 A N 1.632 124.452 122.820 -0.000 0.000 1.917 195 A HA -0.113 4.194 4.320 -0.022 0.000 0.219 195 A C 2.488 180.061 177.584 -0.018 0.000 1.182 195 A CA 2.303 54.337 52.037 -0.004 0.000 0.633 195 A CB -1.710 17.289 19.000 -0.003 0.000 0.819 195 A HN 1.067 nan 8.150 nan 0.000 0.448 196 S N 0.126 115.814 115.700 -0.021 0.000 2.378 196 S HA -0.262 4.194 4.470 -0.022 0.000 0.221 196 S C 1.747 176.317 174.600 -0.050 0.000 1.037 196 S CA 1.962 60.144 58.200 -0.030 0.000 1.069 196 S CB -0.671 62.514 63.200 -0.026 0.000 1.006 196 S HN 0.634 nan 8.310 nan 0.000 0.423 197 D N 1.748 122.112 120.400 -0.061 0.000 2.123 197 D HA -0.084 4.543 4.640 -0.022 0.000 0.196 197 D C 2.323 178.532 176.300 -0.152 0.000 0.992 197 D CA 1.349 55.288 54.000 -0.101 0.000 0.833 197 D CB -0.896 39.843 40.800 -0.101 0.000 0.954 197 D HN 0.547 nan 8.370 nan 0.000 0.455 198 A N 1.533 124.280 122.820 -0.121 0.000 1.917 198 A HA -0.267 4.040 4.320 -0.022 0.000 0.219 198 A C 2.240 179.760 177.584 -0.106 0.000 1.182 198 A CA 1.764 53.724 52.037 -0.129 0.000 0.633 198 A CB -0.599 18.389 19.000 -0.021 0.000 0.819 198 A HN 0.158 nan 8.150 nan 0.000 0.448 199 R N -1.078 119.384 120.500 -0.064 0.000 2.080 199 R HA -0.114 4.213 4.340 -0.022 0.000 0.236 199 R C 2.381 178.645 176.300 -0.060 0.000 1.137 199 R CA 1.355 57.429 56.100 -0.042 0.000 0.943 199 R CB -0.829 29.453 30.300 -0.029 0.000 0.846 199 R HN 0.522 nan 8.270 nan 0.000 0.431 200 G N 1.751 110.502 108.800 -0.082 0.000 2.498 200 G HA2 -0.165 3.781 3.960 -0.022 0.000 0.219 200 G HA3 -0.165 3.781 3.960 -0.022 0.000 0.219 200 G C 0.396 175.229 174.900 -0.112 0.000 1.119 200 G CA 0.221 45.271 45.100 -0.083 0.000 0.766 200 G HN 0.051 nan 8.290 nan 0.000 0.552 201 K N 1.237 121.521 120.400 -0.194 0.000 2.380 201 K HA 0.050 4.357 4.320 -0.022 0.000 0.267 201 K C 0.040 176.601 176.600 -0.065 0.000 0.990 201 K CA -0.370 55.755 56.287 -0.270 0.000 0.946 201 K CB 0.556 32.598 32.500 -0.764 0.000 0.937 201 K HN 0.141 nan 8.250 nan 0.000 0.491 202 D N 1.896 122.306 120.400 0.018 0.000 2.443 202 D HA 0.001 4.627 4.640 -0.022 0.000 0.239 202 D C -1.597 174.817 176.300 0.189 0.000 1.136 202 D CA -1.518 52.543 54.000 0.102 0.000 0.879 202 D CB 0.963 41.834 40.800 0.119 0.000 1.195 202 D HN 0.065 nan 8.370 nan 0.000 0.443 203 P HA -0.124 nan 4.420 nan 0.000 0.217 203 P C -0.182 177.191 177.300 0.122 0.000 1.148 203 P CA 1.256 64.426 63.100 0.117 0.000 0.834 203 P CB 0.253 31.995 31.700 0.070 0.000 0.783 204 D N -2.252 118.215 120.400 0.111 0.000 2.788 204 D HA 0.098 4.725 4.640 -0.022 0.000 0.289 204 D C 1.029 177.343 176.300 0.024 0.000 1.340 204 D CA -0.360 53.665 54.000 0.043 0.000 0.831 204 D CB -0.656 40.170 40.800 0.044 0.000 1.103 204 D HN 0.223 nan 8.370 nan 0.000 0.476 205 F N -0.157 119.785 119.950 -0.014 0.000 2.202 205 F HA -0.124 4.390 4.527 -0.021 0.000 0.301 205 F C 1.562 177.334 175.800 -0.047 0.000 1.082 205 F CA 0.858 58.842 58.000 -0.026 0.000 1.313 205 F CB -0.566 38.411 39.000 -0.039 0.000 1.024 205 F HN -0.059 nan 8.300 nan 0.000 0.495 206 L N 0.233 120.825 121.223 -1.053 0.000 2.083 206 L HA -0.170 4.157 4.340 -0.022 0.000 0.209 206 L C 2.560 179.274 176.870 -0.260 0.000 1.083 206 L CA 1.748 56.066 54.840 -0.870 0.000 0.752 206 L CB -1.013 40.328 42.059 -1.197 0.000 0.899 206 L HN 0.282 nan 8.230 nan 0.000 0.433 207 T N -0.976 113.528 114.554 -0.083 0.000 2.777 207 T HA -0.151 4.186 4.350 -0.022 0.000 0.266 207 T C 1.431 176.182 174.700 0.085 0.000 1.040 207 T CA 1.342 63.502 62.100 0.100 0.000 1.141 207 T CB -0.133 68.795 68.868 0.099 0.000 0.868 207 T HN 0.340 nan 8.240 nan 0.000 0.444 208 D N 1.066 121.495 120.400 0.047 0.000 2.117 208 D HA -0.098 4.529 4.640 -0.022 0.000 0.198 208 D C 2.249 178.583 176.300 0.058 0.000 0.982 208 D CA 1.302 55.341 54.000 0.065 0.000 0.828 208 D CB -0.350 40.495 40.800 0.076 0.000 0.967 208 D HN 0.561 nan 8.370 nan 0.000 0.464 209 E N 1.270 121.494 120.200 0.040 0.000 2.077 209 E HA -0.170 4.167 4.350 -0.022 0.000 0.193 209 E C 2.035 178.640 176.600 0.009 0.000 0.989 209 E CA 0.778 57.197 56.400 0.032 0.000 0.800 209 E CB -0.677 29.045 29.700 0.037 0.000 0.746 209 E HN 0.170 nan 8.360 nan 0.000 0.452 210 L N 0.326 121.548 121.223 -0.002 0.000 2.141 210 L HA 0.131 4.457 4.340 -0.022 0.000 0.209 210 L C 2.301 179.200 176.870 0.047 0.000 1.094 210 L CA 1.958 56.786 54.840 -0.020 0.000 0.763 210 L CB -0.989 41.029 42.059 -0.068 0.000 0.908 210 L HN 0.282 nan 8.230 nan 0.000 0.437 211 A N -0.613 122.273 122.820 0.109 0.000 1.898 211 A HA -0.049 4.258 4.320 -0.022 0.000 0.216 211 A C 2.442 180.074 177.584 0.080 0.000 1.181 211 A CA 1.590 53.706 52.037 0.131 0.000 0.620 211 A CB -1.018 18.055 19.000 0.123 0.000 0.819 211 A HN 0.519 nan 8.150 nan 0.000 0.442 212 A N -0.178 122.676 122.820 0.057 0.000 1.898 212 A HA -0.136 4.171 4.320 -0.022 0.000 0.216 212 A C 2.238 179.839 177.584 0.030 0.000 1.181 212 A CA 1.700 53.761 52.037 0.041 0.000 0.620 212 A CB -0.495 18.526 19.000 0.036 0.000 0.819 212 A HN 0.569 nan 8.150 nan 0.000 0.442 213 R N -0.242 120.269 120.500 0.019 0.000 2.081 213 R HA -0.069 4.258 4.340 -0.022 0.000 0.235 213 R C 1.872 178.180 176.300 0.014 0.000 1.131 213 R CA 1.659 57.762 56.100 0.004 0.000 0.960 213 R CB -0.426 29.862 30.300 -0.019 0.000 0.856 213 R HN 0.496 nan 8.270 nan 0.000 0.436 214 L N 0.551 121.791 121.223 0.027 0.000 2.201 214 L HA -0.134 4.192 4.340 -0.022 0.000 0.212 214 L C 2.448 179.347 176.870 0.048 0.000 1.105 214 L CA 0.876 55.742 54.840 0.045 0.000 0.775 214 L CB -0.320 41.785 42.059 0.077 0.000 0.913 214 L HN 0.302 nan 8.230 nan 0.000 0.440 215 Q N -0.549 119.278 119.800 0.046 0.000 2.436 215 Q HA -0.192 4.134 4.340 -0.022 0.000 0.209 215 Q C 1.279 177.297 176.000 0.029 0.000 0.965 215 Q CA 1.148 56.975 55.803 0.040 0.000 0.910 215 Q CB 0.043 28.805 28.738 0.039 0.000 0.980 215 Q HN 0.498 nan 8.270 nan 0.000 0.491 216 D N -0.708 119.707 120.400 0.025 0.000 2.301 216 D HA 0.107 4.734 4.640 -0.022 0.000 0.206 216 D C 0.315 176.625 176.300 0.017 0.000 0.979 216 D CA 0.872 54.882 54.000 0.017 0.000 0.874 216 D CB 0.602 41.409 40.800 0.011 0.000 0.968 216 D HN 0.216 nan 8.370 nan 0.000 0.510 217 G N -0.518 108.295 108.800 0.021 0.000 2.339 217 G HA2 0.209 4.155 3.960 -0.022 0.000 0.302 217 G HA3 0.209 4.155 3.960 -0.022 0.000 0.302 217 G C -2.957 171.959 174.900 0.027 0.000 1.425 217 G CA -0.880 44.233 45.100 0.022 0.000 0.899 217 G HN -0.083 nan 8.290 nan 0.000 0.619 218 P HA 0.396 nan 4.420 nan 0.000 0.270 218 P C -0.290 177.035 177.300 0.041 0.000 1.223 218 P CA -0.092 63.036 63.100 0.045 0.000 0.785 218 P CB 1.350 33.081 31.700 0.051 0.000 0.923 219 V N 3.606 123.559 119.914 0.064 0.000 2.513 219 V HA 0.398 4.505 4.120 -0.022 0.000 0.299 219 V C 0.722 176.894 176.094 0.130 0.000 1.035 219 V CA -0.564 61.779 62.300 0.071 0.000 0.889 219 V CB 1.324 33.206 31.823 0.098 0.000 0.988 219 V HN 0.498 nan 8.190 nan 0.000 0.440 220 R N 3.528 124.061 120.500 0.054 0.000 2.637 220 R HA 0.688 5.015 4.340 -0.022 0.000 0.291 220 R C -1.741 174.549 176.300 -0.017 0.000 0.963 220 R CA -0.500 55.655 56.100 0.092 0.000 0.901 220 R CB 2.226 32.552 30.300 0.043 0.000 1.160 220 R HN 0.533 nan 8.270 nan 0.000 0.457 221 F N 0.819 120.844 119.950 0.124 0.000 2.539 221 F HA 0.242 4.756 4.527 -0.022 0.000 0.318 221 F C -0.301 175.616 175.800 0.195 0.000 1.135 221 F CA -0.870 57.218 58.000 0.147 0.000 0.915 221 F CB 2.012 41.091 39.000 0.132 0.000 1.176 221 F HN 0.285 nan 8.300 nan 0.000 0.440 222 D N 3.574 124.172 120.400 0.331 0.000 2.264 222 D HA 0.120 4.747 4.640 -0.022 0.000 0.250 222 D C -0.583 175.990 176.300 0.456 0.000 1.113 222 D CA 0.051 54.254 54.000 0.339 0.000 0.871 222 D CB 1.203 42.139 40.800 0.227 0.000 1.167 222 D HN 0.413 nan 8.370 nan 0.000 0.447 223 F N 3.195 123.330 119.950 0.309 0.000 2.421 223 F HA 0.288 4.802 4.527 -0.022 0.000 0.358 223 F C 0.293 176.235 175.800 0.237 0.000 1.115 223 F CA -0.747 57.416 58.000 0.272 0.000 1.160 223 F CB 0.454 39.637 39.000 0.306 0.000 1.123 223 F HN 0.023 nan 8.300 nan 0.000 0.508 224 R N 5.150 126.060 120.500 0.684 0.000 2.637 224 R HA 0.548 4.875 4.340 -0.022 0.000 0.291 224 R C -1.197 175.330 176.300 0.378 0.000 0.963 224 R CA -1.064 55.269 56.100 0.388 0.000 0.901 224 R CB 2.491 32.998 30.300 0.344 0.000 1.160 224 R HN 0.518 nan 8.270 nan 0.000 0.457 225 V N -0.358 119.652 119.914 0.159 0.000 2.459 225 V HA 0.415 4.521 4.120 -0.022 0.000 0.295 225 V C -0.494 175.705 176.094 0.176 0.000 1.029 225 V CA -0.926 61.435 62.300 0.101 0.000 0.874 225 V CB 1.593 33.255 31.823 -0.269 0.000 0.985 225 V HN 0.804 nan 8.190 nan 0.000 0.438 226 Q N 4.300 124.266 119.800 0.277 0.000 2.368 226 Q HA 0.570 4.897 4.340 -0.022 0.000 0.256 226 Q C -0.979 175.236 176.000 0.358 0.000 0.980 226 Q CA -0.623 55.373 55.803 0.321 0.000 0.887 226 Q CB 1.318 30.315 28.738 0.432 0.000 1.221 226 Q HN 0.884 nan 8.270 nan 0.000 0.458 227 I N 3.770 124.485 120.570 0.241 0.000 2.337 227 I HA 0.246 4.403 4.170 -0.022 0.000 0.291 227 I C 0.583 176.767 176.117 0.111 0.000 1.046 227 I CA -0.567 60.845 61.300 0.187 0.000 1.324 227 I CB 1.076 39.131 38.000 0.092 0.000 1.409 227 I HN 0.728 nan 8.210 nan 0.000 0.494 228 A N 5.344 128.154 122.820 -0.017 0.000 2.603 228 A HA 0.285 4.592 4.320 -0.022 0.000 0.235 228 A C 0.805 178.168 177.584 -0.368 0.000 1.035 228 A CA 0.562 52.229 52.037 -0.616 0.000 0.755 228 A CB -0.273 18.358 19.000 -0.614 0.000 0.954 228 A HN 0.899 nan 8.150 nan 0.000 0.511 229 G N 1.611 110.134 108.800 -0.461 0.000 2.522 229 G HA2 0.533 4.479 3.960 -0.022 0.000 0.304 229 G HA3 0.533 4.479 3.960 -0.022 0.000 0.304 229 G C -0.964 173.781 174.900 -0.259 0.000 1.210 229 G CA -0.719 44.228 45.100 -0.256 0.000 0.960 229 G HN 0.529 nan 8.290 nan 0.000 0.497 230 P HA -0.099 nan 4.420 nan 0.000 0.220 230 P C 1.133 178.337 177.300 -0.160 0.000 1.144 230 P CA 1.754 64.771 63.100 -0.138 0.000 0.800 230 P CB 0.143 31.791 31.700 -0.086 0.000 0.772 231 T N -4.990 109.451 114.554 -0.188 0.000 3.288 231 T HA 0.182 4.519 4.350 -0.022 0.000 0.293 231 T C -0.095 174.468 174.700 -0.230 0.000 1.008 231 T CA -0.603 61.397 62.100 -0.168 0.000 0.929 231 T CB -0.327 68.479 68.868 -0.103 0.000 1.152 231 T HN -0.182 nan 8.240 nan 0.000 0.517 232 D N 2.389 122.533 120.400 -0.426 0.000 2.280 232 D HA 0.292 4.919 4.640 -0.022 0.000 0.243 232 D C -0.116 175.916 176.300 -0.447 0.000 1.129 232 D CA 0.050 53.633 54.000 -0.695 0.000 0.848 232 D CB 1.831 41.579 40.800 -1.752 0.000 1.107 232 D HN 0.249 nan 8.370 nan 0.000 0.471 233 S N 0.735 116.419 115.700 -0.025 0.000 2.537 233 S HA 0.068 4.524 4.470 -0.022 0.000 0.286 233 S C 1.298 176.060 174.600 0.271 0.000 1.299 233 S CA -0.264 57.992 58.200 0.093 0.000 1.067 233 S CB 0.293 63.571 63.200 0.131 0.000 0.864 233 S HN 0.523 nan 8.310 nan 0.000 0.494 234 T N 1.477 116.041 114.554 0.016 0.000 3.105 234 T HA 0.166 4.503 4.350 -0.022 0.000 0.253 234 T C 1.009 175.708 174.700 -0.003 0.000 1.047 234 T CA 0.383 62.483 62.100 -0.001 0.000 0.944 234 T CB -0.141 68.389 68.868 -0.563 0.000 1.016 234 T HN 0.712 nan 8.240 nan 0.000 0.544 235 V N -3.117 116.805 119.914 0.012 0.000 3.548 235 V HA 0.437 4.544 4.120 -0.022 0.000 0.279 235 V C -0.139 175.972 176.094 0.029 0.000 1.446 235 V CA -0.103 62.197 62.300 0.000 0.000 1.023 235 V CB 0.466 32.275 31.823 -0.023 0.000 0.820 235 V HN 0.278 nan 8.190 nan 0.000 0.438 236 D N 2.853 123.289 120.400 0.059 0.000 2.464 236 D HA 0.412 5.039 4.640 -0.022 0.000 0.243 236 D C -1.755 174.576 176.300 0.051 0.000 1.104 236 D CA -2.151 51.885 54.000 0.060 0.000 0.883 236 D CB 2.143 42.980 40.800 0.062 0.000 1.050 236 D HN 0.230 nan 8.370 nan 0.000 0.524 237 P HA -0.060 nan 4.420 nan 0.000 0.239 237 P C 0.743 178.013 177.300 -0.049 0.000 1.184 237 P CA 0.418 63.494 63.100 -0.040 0.000 0.760 237 P CB 0.262 31.959 31.700 -0.005 0.000 0.884 238 S N -2.345 113.359 115.700 0.006 0.000 2.497 238 S HA 0.071 4.527 4.470 -0.022 0.000 0.218 238 S C 1.148 175.760 174.600 0.020 0.000 1.023 238 S CA -0.142 58.069 58.200 0.017 0.000 0.913 238 S CB -0.720 62.510 63.200 0.049 0.000 0.800 238 S HN 0.082 nan 8.310 nan 0.000 0.505 239 S N 2.114 117.840 115.700 0.042 0.000 2.510 239 S HA 0.601 5.058 4.470 -0.022 0.000 0.279 239 S C 0.296 174.962 174.600 0.109 0.000 1.284 239 S CA -0.335 57.917 58.200 0.086 0.000 1.059 239 S CB 0.134 63.414 63.200 0.134 0.000 0.901 239 S HN 0.714 nan 8.310 nan 0.000 0.491 240 A N 5.332 128.217 122.820 0.108 0.000 2.425 240 A HA 0.416 4.723 4.320 -0.022 0.000 0.249 240 A C -0.439 177.321 177.584 0.294 0.000 1.084 240 A CA -0.352 51.761 52.037 0.126 0.000 0.781 240 A CB 0.054 19.101 19.000 0.078 0.000 1.019 240 A HN 0.849 nan 8.150 nan 0.000 0.490 241 W N 0.692 121.995 121.300 0.005 0.000 2.438 241 W HA 0.417 5.064 4.660 -0.022 0.000 0.324 241 W C 1.029 177.552 176.519 0.006 0.000 1.119 241 W CA -0.664 56.686 57.345 0.008 0.000 1.221 241 W CB 1.312 30.787 29.460 0.026 0.000 1.253 241 W HN 0.722 nan 8.180 nan 0.000 0.555 242 Q N 1.404 121.285 119.800 0.136 0.000 2.163 242 Q HA -0.059 4.268 4.340 -0.022 0.000 0.198 242 Q C 1.033 177.071 176.000 0.063 0.000 0.954 242 Q CA 0.553 56.395 55.803 0.064 0.000 0.851 242 Q CB -0.568 28.170 28.738 -0.001 0.000 0.928 242 Q HN 0.452 nan 8.270 nan 0.000 0.459 243 S N 0.987 116.714 115.700 0.046 0.000 2.573 243 S HA -0.027 4.430 4.470 -0.022 0.000 0.297 243 S C 0.799 175.462 174.600 0.105 0.000 1.280 243 S CA 0.724 58.956 58.200 0.053 0.000 1.061 243 S CB 0.366 63.580 63.200 0.023 0.000 0.812 243 S HN 0.423 nan 8.310 nan 0.000 0.500 244 T N 2.073 116.669 114.554 0.070 0.000 3.182 244 T HA 0.279 4.616 4.350 -0.022 0.000 0.277 244 T C -0.157 174.583 174.700 0.067 0.000 1.013 244 T CA -0.499 61.641 62.100 0.067 0.000 0.900 244 T CB 0.165 69.060 68.868 0.044 0.000 1.098 244 T HN 0.531 nan 8.240 nan 0.000 0.543 245 Q N 1.978 121.824 119.800 0.077 0.000 2.678 245 Q HA 0.450 4.777 4.340 -0.022 0.000 0.222 245 Q C -0.515 175.545 176.000 0.100 0.000 1.281 245 Q CA 0.048 55.894 55.803 0.072 0.000 0.994 245 Q CB 0.011 28.784 28.738 0.058 0.000 1.452 245 Q HN 0.671 nan 8.270 nan 0.000 0.570 246 I N 1.452 122.077 120.570 0.092 0.000 2.406 246 I HA 0.475 4.632 4.170 -0.022 0.000 0.290 246 I C -0.261 175.911 176.117 0.092 0.000 0.999 246 I CA -0.998 60.368 61.300 0.110 0.000 1.124 246 I CB 1.821 39.876 38.000 0.092 0.000 1.289 246 I HN -0.022 nan 8.210 nan 0.000 0.441 247 V N 3.794 123.765 119.914 0.096 0.000 2.876 247 V HA 0.383 4.490 4.120 -0.022 0.000 0.312 247 V C -0.029 176.120 176.094 0.091 0.000 1.085 247 V CA -0.663 61.685 62.300 0.080 0.000 0.945 247 V CB 2.318 34.178 31.823 0.062 0.000 1.017 247 V HN 0.682 nan 8.190 nan 0.000 0.428 248 T N 2.859 117.468 114.554 0.091 0.000 2.761 248 T HA 0.304 4.641 4.350 -0.022 0.000 0.296 248 T C 0.706 175.452 174.700 0.076 0.000 0.934 248 T CA -0.018 62.148 62.100 0.110 0.000 1.091 248 T CB 1.054 69.989 68.868 0.112 0.000 0.896 248 T HN 0.811 nan 8.240 nan 0.000 0.515 249 V N 0.532 120.483 119.914 0.062 0.000 3.380 249 V HA 0.739 4.846 4.120 -0.022 0.000 0.307 249 V C 0.617 176.755 176.094 0.072 0.000 1.434 249 V CA 0.252 62.570 62.300 0.031 0.000 1.075 249 V CB -0.325 31.491 31.823 -0.011 0.000 0.954 249 V HN 1.008 nan 8.190 nan 0.000 0.444 250 G N -0.874 108.022 108.800 0.161 0.000 2.316 250 G HA2 0.490 4.437 3.960 -0.022 0.000 0.296 250 G HA3 0.490 4.437 3.960 -0.022 0.000 0.296 250 G C -1.191 173.906 174.900 0.329 0.000 1.399 250 G CA 0.057 45.239 45.100 0.137 0.000 0.833 250 G HN 0.164 nan 8.290 nan 0.000 0.565 251 T N -0.085 114.561 114.554 0.154 0.000 2.916 251 T HA 0.568 4.905 4.350 -0.022 0.000 0.298 251 T C -0.566 174.379 174.700 0.409 0.000 1.031 251 T CA -0.424 61.854 62.100 0.296 0.000 0.993 251 T CB 1.951 70.902 68.868 0.139 0.000 1.045 251 T HN 0.657 nan 8.240 nan 0.000 0.454 252 V N 3.560 123.771 119.914 0.496 0.000 2.383 252 V HA 0.403 4.510 4.120 -0.022 0.000 0.275 252 V C 0.260 176.520 176.094 0.277 0.000 1.036 252 V CA -0.379 62.180 62.300 0.431 0.000 0.889 252 V CB 1.346 33.343 31.823 0.292 0.000 0.985 252 V HN 0.999 nan 8.190 nan 0.000 0.459 253 T N 6.987 121.666 114.554 0.207 0.000 2.821 253 T HA 0.542 4.879 4.350 -0.022 0.000 0.307 253 T C -0.070 174.707 174.700 0.127 0.000 1.034 253 T CA -0.090 62.100 62.100 0.150 0.000 0.953 253 T CB 0.251 69.183 68.868 0.106 0.000 0.968 253 T HN 0.372 nan 8.240 nan 0.000 0.462 254 I N 3.549 124.199 120.570 0.134 0.000 2.325 254 I HA 0.228 4.385 4.170 -0.022 0.000 0.291 254 I C 1.634 177.811 176.117 0.101 0.000 1.019 254 I CA -0.426 60.942 61.300 0.113 0.000 1.302 254 I CB 1.426 39.501 38.000 0.124 0.000 1.401 254 I HN 0.677 nan 8.210 nan 0.000 0.485 255 T N 0.901 115.515 114.554 0.099 0.000 2.971 255 T HA 0.452 4.789 4.350 -0.022 0.000 0.252 255 T C 0.573 175.335 174.700 0.104 0.000 1.022 255 T CA 0.035 62.188 62.100 0.087 0.000 0.980 255 T CB 0.671 69.582 68.868 0.071 0.000 1.044 255 T HN 0.799 nan 8.240 nan 0.000 0.501 256 G N 1.728 110.618 108.800 0.149 0.000 2.368 256 G HA2 0.512 4.459 3.960 -0.022 0.000 0.293 256 G HA3 0.512 4.459 3.960 -0.022 0.000 0.293 256 G C -3.486 171.576 174.900 0.270 0.000 1.467 256 G CA -1.053 44.158 45.100 0.186 0.000 0.804 256 G HN 0.009 nan 8.290 nan 0.000 0.535 257 P HA 0.239 nan 4.420 nan 0.000 0.271 257 P C -0.765 176.514 177.300 -0.036 0.000 1.216 257 P CA 0.186 63.303 63.100 0.029 0.000 0.776 257 P CB 1.596 33.280 31.700 -0.026 0.000 0.881 258 D N 1.208 121.531 120.400 -0.128 0.000 2.304 258 D HA 0.241 4.868 4.640 -0.022 0.000 0.247 258 D C 0.882 177.151 176.300 -0.051 0.000 1.089 258 D CA -0.147 53.813 54.000 -0.067 0.000 0.910 258 D CB 0.715 41.467 40.800 -0.080 0.000 1.199 258 D HN 0.354 nan 8.370 nan 0.000 0.426 259 T N -0.920 113.639 114.554 0.008 0.000 3.041 259 T HA 0.057 4.394 4.350 -0.022 0.000 0.276 259 T C 0.867 175.661 174.700 0.158 0.000 0.948 259 T CA -0.241 61.905 62.100 0.077 0.000 0.885 259 T CB -0.222 68.675 68.868 0.047 0.000 1.175 259 T HN 0.587 nan 8.240 nan 0.000 0.529 260 E N 0.560 120.817 120.200 0.094 0.000 2.472 260 E HA 0.289 4.626 4.350 -0.022 0.000 0.196 260 E C 0.784 177.471 176.600 0.145 0.000 1.033 260 E CA -0.505 55.967 56.400 0.119 0.000 0.886 260 E CB 0.319 30.043 29.700 0.040 0.000 0.944 260 E HN 0.095 nan 8.360 nan 0.000 0.492 261 R N 1.269 121.798 120.500 0.049 0.000 2.540 261 R HA 0.160 4.487 4.340 -0.022 0.000 0.287 261 R C -0.590 175.573 176.300 -0.229 0.000 0.980 261 R CA -0.282 55.783 56.100 -0.059 0.000 0.966 261 R CB 0.436 30.682 30.300 -0.090 0.000 1.106 261 R HN 0.091 nan 8.270 nan 0.000 0.480 262 E N 1.122 121.195 120.200 -0.212 0.000 2.468 262 E HA -0.227 4.110 4.350 -0.022 0.000 0.264 262 E C -1.105 175.249 176.600 -0.410 0.000 1.069 262 E CA 0.528 56.760 56.400 -0.280 0.000 0.768 262 E CB -1.008 28.524 29.700 -0.280 0.000 1.332 262 E HN 0.493 nan 8.360 nan 0.000 0.398 263 H N -0.317 118.728 119.070 -0.042 0.000 2.589 263 H HA 0.511 5.064 4.556 -0.005 0.000 0.335 263 H C 0.938 176.247 175.328 -0.031 0.000 1.019 263 H CA 0.591 56.619 56.048 -0.034 0.000 1.213 263 H CB 1.612 31.355 29.762 -0.032 0.000 1.472 263 H HN 0.381 nan 8.280 nan 0.000 0.508 264 G N 1.981 110.829 108.800 0.080 0.000 2.484 264 G HA2 -0.266 3.681 3.960 -0.022 0.000 0.225 264 G HA3 -0.266 3.681 3.960 -0.022 0.000 0.225 264 G C 0.932 175.835 174.900 0.004 0.000 1.250 264 G CA -0.155 44.966 45.100 0.035 0.000 0.926 264 G HN 0.780 nan 8.290 nan 0.000 0.581 265 G N 0.140 108.937 108.800 -0.004 0.000 3.124 265 G HA2 0.376 4.323 3.960 -0.022 0.000 0.212 265 G HA3 0.376 4.323 3.960 -0.022 0.000 0.212 265 G C 0.369 175.251 174.900 -0.030 0.000 1.181 265 G CA 1.172 46.261 45.100 -0.017 0.000 0.803 265 G HN 0.893 nan 8.290 nan 0.000 0.529 266 D N 0.835 121.215 120.400 -0.032 0.000 2.401 266 D HA 0.156 4.783 4.640 -0.022 0.000 0.254 266 D C 0.211 176.467 176.300 -0.074 0.000 1.192 266 D CA -0.140 53.829 54.000 -0.052 0.000 0.885 266 D CB 0.412 41.183 40.800 -0.049 0.000 1.147 266 D HN -0.169 nan 8.370 nan 0.000 0.478 267 I N 4.437 124.958 120.570 -0.081 0.000 2.441 267 I HA 0.299 4.456 4.170 -0.022 0.000 0.295 267 I C -0.377 175.662 176.117 -0.130 0.000 0.994 267 I CA -0.984 60.261 61.300 -0.093 0.000 1.144 267 I CB 1.608 39.563 38.000 -0.076 0.000 1.314 267 I HN 0.210 nan 8.210 nan 0.000 0.445 268 V N 6.656 126.483 119.914 -0.146 0.000 2.409 268 V HA 0.448 4.555 4.120 -0.022 0.000 0.290 268 V C -0.391 175.567 176.094 -0.226 0.000 1.017 268 V CA -0.715 61.448 62.300 -0.229 0.000 0.841 268 V CB 2.404 34.098 31.823 -0.214 0.000 1.003 268 V HN 0.510 nan 8.190 nan 0.000 0.426 269 V N 6.295 126.027 119.914 -0.302 0.000 2.638 269 V HA 0.654 4.761 4.120 -0.022 0.000 0.306 269 V C -1.409 174.516 176.094 -0.281 0.000 1.052 269 V CA -0.453 61.739 62.300 -0.180 0.000 0.885 269 V CB 1.896 33.681 31.823 -0.064 0.000 0.999 269 V HN 0.632 nan 8.190 nan 0.000 0.424 270 F N 5.293 125.212 119.950 -0.052 0.000 2.303 270 F HA 0.473 4.986 4.527 -0.023 0.000 0.368 270 F C 0.380 176.244 175.800 0.106 0.000 1.105 270 F CA -0.538 57.442 58.000 -0.032 0.000 1.153 270 F CB 0.837 39.770 39.000 -0.111 0.000 1.362 270 F HN 0.488 nan 8.300 nan 0.000 0.511 271 D N 5.942 126.462 120.400 0.199 0.000 2.274 271 D HA 0.191 4.818 4.640 -0.022 0.000 0.239 271 D C -1.542 174.828 176.300 0.116 0.000 1.104 271 D CA -2.401 51.696 54.000 0.162 0.000 0.840 271 D CB 2.047 42.886 40.800 0.065 0.000 1.100 271 D HN 0.160 nan 8.370 nan 0.000 0.477 272 P HA -0.124 nan 4.420 nan 0.000 0.221 272 P C 1.298 178.750 177.300 0.253 0.000 1.145 272 P CA 0.661 63.889 63.100 0.212 0.000 0.795 272 P CB 0.307 32.146 31.700 0.231 0.000 0.775 273 M N -1.155 118.505 119.600 0.099 0.000 2.595 273 M HA 0.028 4.495 4.480 -0.022 0.000 0.248 273 M C 1.419 177.782 176.300 0.104 0.000 1.119 273 M CA 0.200 55.559 55.300 0.099 0.000 1.079 273 M CB -0.932 31.661 32.600 -0.012 0.000 1.472 273 M HN -0.113 nan 8.290 nan 0.000 0.501 274 R N 2.470 123.021 120.500 0.085 0.000 3.688 274 R HA 0.216 4.542 4.340 -0.022 0.000 0.194 274 R C 0.086 176.426 176.300 0.066 0.000 1.677 274 R CA -0.187 55.944 56.100 0.051 0.000 1.351 274 R CB -0.417 29.893 30.300 0.016 0.000 1.338 274 R HN 0.139 nan 8.270 nan 0.000 0.731 275 V N -1.014 118.960 119.914 0.100 0.000 3.882 275 V HA 0.604 4.711 4.120 -0.022 0.000 0.271 275 V C 0.451 176.570 176.094 0.043 0.000 1.026 275 V CA -0.337 62.027 62.300 0.107 0.000 0.841 275 V CB 1.274 33.213 31.823 0.193 0.000 1.206 275 V HN 0.433 nan 8.190 nan 0.000 0.404 276 T N -1.640 112.936 114.554 0.037 0.000 2.711 276 T HA 0.290 4.626 4.350 -0.022 0.000 0.302 276 T C -1.604 173.095 174.700 -0.002 0.000 1.373 276 T CA -0.249 61.855 62.100 0.007 0.000 1.000 276 T CB 1.443 70.305 68.868 -0.009 0.000 1.483 276 T HN 1.171 nan 8.240 nan 0.000 0.499 277 D N -0.235 120.156 120.400 -0.015 0.000 2.493 277 D HA 0.429 5.056 4.640 -0.022 0.000 0.240 277 D C 1.369 177.628 176.300 -0.068 0.000 1.142 277 D CA 2.294 56.277 54.000 -0.028 0.000 0.872 277 D CB 0.027 40.810 40.800 -0.028 0.000 1.173 277 D HN 1.067 nan 8.370 nan 0.000 0.467 278 G N 2.846 111.605 108.800 -0.067 0.000 2.194 278 G HA2 -0.196 3.751 3.960 -0.022 0.000 0.236 278 G HA3 -0.196 3.751 3.960 -0.022 0.000 0.236 278 G C 0.287 175.099 174.900 -0.148 0.000 0.987 278 G CA 0.095 45.121 45.100 -0.123 0.000 0.635 278 G HN 0.545 nan 8.290 nan 0.000 0.520 279 I N 1.095 121.631 120.570 -0.058 0.000 2.512 279 I HA 0.460 4.617 4.170 -0.022 0.000 0.287 279 I C -0.586 175.647 176.117 0.194 0.000 1.069 279 I CA -0.663 60.686 61.300 0.082 0.000 1.056 279 I CB 1.985 40.018 38.000 0.056 0.000 1.229 279 I HN 0.090 nan 8.210 nan 0.000 0.429 280 E N 7.213 127.562 120.200 0.249 0.000 2.277 280 E HA 0.502 4.839 4.350 -0.022 0.000 0.266 280 E C -2.605 174.136 176.600 0.235 0.000 0.901 280 E CA -1.922 54.594 56.400 0.193 0.000 0.782 280 E CB 2.449 32.203 29.700 0.091 0.000 1.228 280 E HN 0.271 nan 8.360 nan 0.000 0.424 281 P HA 0.044 nan 4.420 nan 0.000 0.281 281 P C -0.648 176.611 177.300 -0.067 0.000 1.249 281 P CA -0.442 62.601 63.100 -0.095 0.000 0.810 281 P CB 1.212 32.861 31.700 -0.085 0.000 1.008 282 S N 0.445 116.056 115.700 -0.148 0.000 2.645 282 S HA 0.204 4.661 4.470 -0.022 0.000 0.266 282 S C 0.479 175.057 174.600 -0.035 0.000 1.258 282 S CA -0.655 57.572 58.200 0.045 0.000 0.990 282 S CB 0.142 63.386 63.200 0.073 0.000 0.967 282 S HN 0.358 nan 8.310 nan 0.000 0.556 283 D N 1.261 121.664 120.400 0.005 0.000 2.841 283 D HA 0.077 4.704 4.640 -0.022 0.000 0.244 283 D C -0.485 175.785 176.300 -0.049 0.000 1.228 283 D CA 0.387 54.374 54.000 -0.022 0.000 0.872 283 D CB -0.434 40.363 40.800 -0.005 0.000 1.082 283 D HN 0.508 nan 8.370 nan 0.000 0.457 284 D N 1.508 121.852 120.400 -0.093 0.000 2.325 284 D HA 0.035 4.662 4.640 -0.022 0.000 0.251 284 D C -1.320 174.910 176.300 -0.116 0.000 1.196 284 D CA -1.829 52.108 54.000 -0.105 0.000 0.866 284 D CB 2.052 42.746 40.800 -0.176 0.000 1.101 284 D HN 0.034 nan 8.370 nan 0.000 0.476 285 P HA -0.125 nan 4.420 nan 0.000 0.220 285 P C 1.552 178.832 177.300 -0.033 0.000 1.148 285 P CA 0.378 63.453 63.100 -0.043 0.000 0.803 285 P CB 0.609 32.291 31.700 -0.029 0.000 0.782 286 V N 0.393 120.281 119.914 -0.043 0.000 2.379 286 V HA -0.180 3.927 4.120 -0.022 0.000 0.245 286 V C 2.694 178.696 176.094 -0.153 0.000 1.044 286 V CA 1.385 63.682 62.300 -0.004 0.000 1.036 286 V CB -1.254 30.631 31.823 0.103 0.000 0.664 286 V HN 0.032 nan 8.190 nan 0.000 0.453 287 L N 0.385 121.297 121.223 -0.518 0.000 2.083 287 L HA -0.119 4.208 4.340 -0.022 0.000 0.209 287 L C 2.526 179.195 176.870 -0.336 0.000 1.083 287 L CA 1.927 56.313 54.840 -0.757 0.000 0.752 287 L CB -0.660 40.796 42.059 -1.006 0.000 0.899 287 L HN 0.146 nan 8.230 nan 0.000 0.433 288 R N -1.221 119.160 120.500 -0.200 0.000 2.148 288 R HA -0.095 4.232 4.340 -0.022 0.000 0.223 288 R C 2.174 178.462 176.300 -0.020 0.000 1.088 288 R CA 1.309 57.351 56.100 -0.097 0.000 0.985 288 R CB -0.853 29.417 30.300 -0.050 0.000 0.880 288 R HN 0.430 nan 8.270 nan 0.000 0.451 289 F N 2.117 121.979 119.950 -0.147 0.000 2.293 289 F HA 0.029 4.543 4.527 -0.021 0.000 0.297 289 F C 2.297 178.014 175.800 -0.137 0.000 1.089 289 F CA 0.731 58.670 58.000 -0.102 0.000 1.377 289 F CB 0.008 38.972 39.000 -0.059 0.000 1.051 289 F HN -0.201 nan 8.300 nan 0.000 0.511 290 R N -0.523 119.820 120.500 -0.262 0.000 2.094 290 R HA -0.229 4.098 4.340 -0.022 0.000 0.239 290 R C 2.352 178.192 176.300 -0.767 0.000 1.137 290 R CA 2.091 57.854 56.100 -0.561 0.000 0.943 290 R CB -1.432 28.499 30.300 -0.615 0.000 0.850 290 R HN 0.284 nan 8.270 nan 0.000 0.433 291 T N 1.100 115.326 114.554 -0.546 0.000 2.778 291 T HA -0.122 4.214 4.350 -0.022 0.000 0.269 291 T C 1.874 176.436 174.700 -0.229 0.000 1.050 291 T CA 1.240 63.123 62.100 -0.362 0.000 1.137 291 T CB -0.070 68.680 68.868 -0.197 0.000 0.860 291 T HN 0.151 nan 8.240 nan 0.000 0.468 292 L N 0.200 121.256 121.223 -0.278 0.000 2.068 292 L HA 0.127 4.454 4.340 -0.022 0.000 0.204 292 L C 2.757 179.483 176.870 -0.240 0.000 1.076 292 L CA 0.847 55.549 54.840 -0.229 0.000 0.753 292 L CB -0.838 41.077 42.059 -0.240 0.000 0.910 292 L HN 0.141 nan 8.230 nan 0.000 0.439 293 V N -0.830 118.829 119.914 -0.426 0.000 2.594 293 V HA -0.301 3.806 4.120 -0.022 0.000 0.253 293 V C 2.198 178.336 176.094 0.073 0.000 1.069 293 V CA 1.621 63.776 62.300 -0.241 0.000 1.082 293 V CB -0.430 31.191 31.823 -0.337 0.000 0.680 293 V HN 0.369 nan 8.190 nan 0.000 0.469 294 Y N -0.036 120.167 120.300 -0.163 0.000 2.220 294 Y HA -0.156 4.381 4.550 -0.022 0.000 0.291 294 Y C 2.927 178.783 175.900 -0.073 0.000 1.129 294 Y CA 1.003 59.050 58.100 -0.088 0.000 1.161 294 Y CB -0.173 38.245 38.460 -0.070 0.000 0.997 294 Y HN 0.274 nan 8.280 nan 0.000 0.522 295 S N 0.231 115.982 115.700 0.086 0.000 2.370 295 S HA -0.269 4.188 4.470 -0.022 0.000 0.226 295 S C 2.253 176.859 174.600 0.010 0.000 1.033 295 S CA 1.055 59.270 58.200 0.026 0.000 1.011 295 S CB -0.531 62.665 63.200 -0.006 0.000 0.852 295 S HN 0.525 nan 8.310 nan 0.000 0.457 296 A N 0.948 123.770 122.820 0.003 0.000 1.865 296 A HA -0.125 4.182 4.320 -0.022 0.000 0.217 296 A C 2.315 179.900 177.584 0.001 0.000 1.191 296 A CA 2.089 54.126 52.037 -0.000 0.000 0.623 296 A CB -1.231 17.767 19.000 -0.004 0.000 0.826 296 A HN 0.483 nan 8.150 nan 0.000 0.444 297 S N -0.733 114.968 115.700 0.001 0.000 2.368 297 S HA -0.132 4.325 4.470 -0.022 0.000 0.225 297 S C 1.887 176.471 174.600 -0.026 0.000 1.030 297 S CA 1.655 59.844 58.200 -0.019 0.000 0.999 297 S CB -0.507 62.658 63.200 -0.057 0.000 0.844 297 S HN 0.293 nan 8.310 nan 0.000 0.459 298 V N 1.828 121.729 119.914 -0.022 0.000 2.490 298 V HA -0.129 3.978 4.120 -0.022 0.000 0.250 298 V C 2.498 178.580 176.094 -0.021 0.000 1.061 298 V CA 2.073 64.358 62.300 -0.026 0.000 1.064 298 V CB -0.617 31.195 31.823 -0.018 0.000 0.670 298 V HN 0.508 nan 8.190 nan 0.000 0.461 299 K N 0.004 120.396 120.400 -0.013 0.000 2.031 299 K HA -0.083 4.224 4.320 -0.022 0.000 0.205 299 K C 2.116 178.710 176.600 -0.010 0.000 1.049 299 K CA 1.264 57.544 56.287 -0.011 0.000 0.939 299 K CB -0.174 32.322 32.500 -0.006 0.000 0.717 299 K HN 0.372 nan 8.250 nan 0.000 0.438 300 L N 1.102 122.320 121.223 -0.009 0.000 2.187 300 L HA -0.185 4.142 4.340 -0.022 0.000 0.213 300 L C 2.290 179.154 176.870 -0.011 0.000 1.100 300 L CA 1.394 56.230 54.840 -0.007 0.000 0.765 300 L CB -0.325 41.732 42.059 -0.003 0.000 0.904 300 L HN 0.327 nan 8.230 nan 0.000 0.437 301 R N -2.428 118.062 120.500 -0.017 0.000 2.365 301 R HA 0.124 4.450 4.340 -0.022 0.000 0.223 301 R C 1.621 177.907 176.300 -0.023 0.000 0.899 301 R CA 0.311 56.398 56.100 -0.020 0.000 1.059 301 R CB -0.343 29.941 30.300 -0.027 0.000 1.086 301 R HN -0.023 nan 8.270 nan 0.000 0.522 302 T N 1.036 115.577 114.554 -0.022 0.000 2.732 302 T HA -0.003 4.334 4.350 -0.022 0.000 0.261 302 T C 1.895 176.584 174.700 -0.017 0.000 1.040 302 T CA 1.607 63.693 62.100 -0.023 0.000 1.145 302 T CB -0.363 68.492 68.868 -0.022 0.000 0.866 302 T HN 0.529 nan 8.240 nan 0.000 0.427 303 G N 2.422 111.214 108.800 -0.013 0.000 2.552 303 G HA2 -0.102 3.845 3.960 -0.022 0.000 0.216 303 G HA3 -0.102 3.845 3.960 -0.022 0.000 0.216 303 G C 0.983 175.877 174.900 -0.009 0.000 1.240 303 G CA 1.254 46.348 45.100 -0.010 0.000 0.796 303 G HN 0.570 nan 8.290 nan 0.000 0.568 304 V N 0.000 119.909 119.914 -0.009 0.000 2.409 304 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 304 V CA 0.000 62.295 62.300 -0.007 0.000 1.235 304 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 304 V HN 0.000 nan 8.190 nan 0.000 0.556