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 2nv1_1_A DATA FIRST_RESID 6 DATA SEQUENCE TERVKRGMAE MQKGGVIMDV INAEQAKIAE EAGAVAVMAL ERXXXXXXXA DATA SEQUENCE GGVARMADPT IVEEVMNAVS IPVMAKARIG HIVEARVLEA MGVDYIDESE DATA SEQUENCE VLTPADEEFH LNKNEYTVPF VCGCRDLGEA TRRIAEGASM LRTKGEPGTG DATA SEQUENCE NIVEAVRHMR KVNAQVRKVV AMSEDELMTE AKNLGAPYEL LLQIKKDGKL DATA SEQUENCE PVVNFAAGGV ATPADAALMM QLGADGVFVG SGIFKSDNPA KFAKAIVEAT DATA SEQUENCE THFTDYKLIA ELSKEL 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.719 174.700 0.032 0.000 1.109 6 T CA 0.000 62.115 62.100 0.026 0.000 1.349 6 T CB 0.000 68.879 68.868 0.018 0.000 0.612 7 E N 2.011 122.231 120.200 0.035 0.000 2.049 7 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 7 E C 2.632 179.254 176.600 0.037 0.000 1.007 7 E CA 2.306 58.730 56.400 0.040 0.000 0.809 7 E CB 0.010 29.730 29.700 0.034 0.000 0.749 7 E HN 0.651 nan 8.360 nan 0.000 0.450 8 R N 0.239 120.757 120.500 0.029 0.000 2.091 8 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 8 R C 2.392 178.709 176.300 0.029 0.000 1.136 8 R CA 1.750 57.867 56.100 0.028 0.000 0.959 8 R CB -1.567 nan 30.300 nan 0.000 0.856 8 R HN 0.153 nan 8.270 nan 0.000 0.437 9 V N 1.287 121.216 119.914 0.024 0.000 2.237 9 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 9 V C 2.469 178.578 176.094 0.024 0.000 1.046 9 V CA 2.332 64.643 62.300 0.019 0.000 1.007 9 V CB -0.583 31.246 31.823 0.010 0.000 0.638 9 V HN 0.579 nan 8.190 nan 0.000 0.445 10 K N -0.079 120.337 120.400 0.027 0.000 2.034 10 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 10 K C 2.393 179.039 176.600 0.076 0.000 1.051 10 K CA 2.015 58.323 56.287 0.035 0.000 0.931 10 K CB -0.327 32.206 32.500 0.055 0.000 0.715 10 K HN 0.397 nan 8.250 nan 0.000 0.446 11 R N -0.181 120.362 120.500 0.071 0.000 2.073 11 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 11 R C 2.599 178.944 176.300 0.074 0.000 1.134 11 R CA 1.335 57.481 56.100 0.077 0.000 0.952 11 R CB -0.648 29.686 30.300 0.058 0.000 0.850 11 R HN 0.356 nan 8.270 nan 0.000 0.433 12 G N 1.146 109.981 108.800 0.058 0.000 2.469 12 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 12 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 12 G C 1.445 176.386 174.900 0.068 0.000 1.150 12 G CA 0.987 46.119 45.100 0.053 0.000 0.763 12 G HN 0.170 nan 8.290 nan 0.000 0.561 13 M N 0.771 120.418 119.600 0.078 0.000 2.065 13 M HA -0.039 4.441 4.480 -0.000 0.000 0.259 13 M C 3.087 179.514 176.300 0.212 0.000 1.069 13 M CA 1.611 56.982 55.300 0.118 0.000 1.110 13 M CB -0.320 32.320 32.600 0.066 0.000 1.328 13 M HN 0.302 nan 8.290 nan 0.000 0.405 14 A N -0.209 122.753 122.820 0.236 0.000 1.908 14 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 14 A C 1.985 179.587 177.584 0.031 0.000 1.181 14 A CA 2.033 54.158 52.037 0.147 0.000 0.627 14 A CB -0.856 18.224 19.000 0.132 0.000 0.818 14 A HN 0.578 nan 8.150 nan 0.000 0.445 15 E N -0.575 119.665 120.200 0.066 0.000 2.204 15 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 15 E C 1.965 178.604 176.600 0.065 0.000 0.990 15 E CA 0.995 57.434 56.400 0.065 0.000 0.821 15 E CB -0.202 29.534 29.700 0.060 0.000 0.750 15 E HN 0.687 nan 8.360 nan 0.000 0.477 16 M N 0.046 119.683 119.600 0.062 0.000 2.202 16 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 16 M C 1.828 178.159 176.300 0.051 0.000 1.063 16 M CA 1.549 56.882 55.300 0.054 0.000 1.097 16 M CB -0.317 32.319 32.600 0.060 0.000 1.382 16 M HN 0.112 nan 8.290 nan 0.000 0.413 17 Q N 0.431 120.259 119.800 0.046 0.000 2.472 17 Q HA 0.066 4.406 4.340 -0.000 0.000 0.208 17 Q C 0.540 176.663 176.000 0.204 0.000 0.958 17 Q CA 0.252 56.096 55.803 0.068 0.000 0.932 17 Q CB -0.166 28.535 28.738 -0.062 0.000 1.007 17 Q HN 0.350 nan 8.270 nan 0.000 0.508 18 K N 0.709 121.215 120.400 0.177 0.000 2.511 18 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 18 K C 0.696 177.299 176.600 0.005 0.000 1.008 18 K CA 1.046 57.411 56.287 0.131 0.000 1.050 18 K CB -0.035 32.521 32.500 0.093 0.000 0.889 18 K HN 0.374 nan 8.250 nan 0.000 0.484 19 G N 2.279 111.008 108.800 -0.118 0.000 2.176 19 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 19 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 19 G C 0.291 175.102 174.900 -0.148 0.000 0.979 19 G CA -0.007 45.016 45.100 -0.128 0.000 0.641 19 G HN 0.949 nan 8.290 nan 0.000 0.530 20 G N -1.445 107.266 108.800 -0.148 0.000 2.705 20 G HA2 0.720 4.680 3.960 -0.000 0.000 0.299 20 G HA3 0.720 4.680 3.960 -0.000 0.000 0.299 20 G C -0.677 174.137 174.900 -0.145 0.000 1.315 20 G CA -0.091 44.946 45.100 -0.104 0.000 1.045 20 G HN 0.921 nan 8.290 nan 0.000 0.517 21 V N 0.487 120.346 119.914 -0.092 0.000 2.417 21 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 21 V C -0.265 175.773 176.094 -0.093 0.000 1.024 21 V CA -0.437 61.802 62.300 -0.102 0.000 0.861 21 V CB 1.319 33.086 31.823 -0.093 0.000 0.985 21 V HN 0.497 nan 8.190 nan 0.000 0.436 22 I N 5.453 125.929 120.570 -0.157 0.000 2.412 22 I HA 0.523 4.693 4.170 -0.000 0.000 0.296 22 I C -0.212 175.886 176.117 -0.032 0.000 0.987 22 I CA -0.320 60.873 61.300 -0.179 0.000 1.180 22 I CB 1.707 39.394 38.000 -0.522 0.000 1.340 22 I HN 0.414 nan 8.210 nan 0.000 0.455 23 M N 4.390 124.009 119.600 0.032 0.000 2.393 23 M HA 0.359 4.839 4.480 -0.000 0.000 0.316 23 M C -1.254 175.129 176.300 0.138 0.000 1.087 23 M CA -0.934 54.418 55.300 0.087 0.000 0.937 23 M CB 1.883 34.533 32.600 0.082 0.000 1.668 23 M HN 0.357 nan 8.290 nan 0.000 0.438 24 D N 3.005 123.499 120.400 0.158 0.000 2.383 24 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 24 D C -0.516 175.875 176.300 0.152 0.000 1.166 24 D CA 0.168 54.252 54.000 0.140 0.000 0.879 24 D CB 0.987 41.860 40.800 0.122 0.000 1.164 24 D HN 0.414 nan 8.370 nan 0.000 0.462 25 V N 0.226 120.179 119.914 0.065 0.000 2.841 25 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 25 V C 0.573 176.622 176.094 -0.074 0.000 1.090 25 V CA -0.880 61.394 62.300 -0.044 0.000 0.930 25 V CB 1.710 33.513 31.823 -0.034 0.000 1.014 25 V HN 0.524 nan 8.190 nan 0.000 0.425 26 I N 0.466 120.948 120.570 -0.146 0.000 4.057 26 I HA 0.551 4.721 4.170 -0.000 0.000 0.334 26 I C 0.292 176.350 176.117 -0.098 0.000 1.308 26 I CA 0.290 61.530 61.300 -0.099 0.000 1.125 26 I CB -0.020 37.927 38.000 -0.088 0.000 1.034 26 I HN 0.887 nan 8.210 nan 0.000 0.401 27 N N 0.064 118.688 118.700 -0.128 0.000 3.116 27 N HA 0.430 5.170 4.740 -0.000 0.000 0.244 27 N C 0.316 175.770 175.510 -0.094 0.000 1.485 27 N CA -0.210 52.781 53.050 -0.098 0.000 0.884 27 N CB 0.911 39.340 38.487 -0.098 0.000 1.415 27 N HN -0.128 nan 8.380 nan 0.000 0.524 28 A N -0.210 122.573 122.820 -0.062 0.000 1.933 28 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 28 A C 1.812 179.368 177.584 -0.046 0.000 1.175 28 A CA 2.123 54.134 52.037 -0.042 0.000 0.628 28 A CB -1.080 17.904 19.000 -0.026 0.000 0.814 28 A HN 0.865 nan 8.150 nan 0.000 0.444 29 E N -0.241 119.921 120.200 -0.063 0.000 2.051 29 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 29 E C 2.132 178.689 176.600 -0.072 0.000 0.991 29 E CA 1.518 57.888 56.400 -0.051 0.000 0.799 29 E CB -0.236 29.433 29.700 -0.052 0.000 0.748 29 E HN 0.751 nan 8.360 nan 0.000 0.449 30 Q N 0.006 119.675 119.800 -0.219 0.000 2.119 30 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 30 Q C 2.287 178.245 176.000 -0.070 0.000 0.972 30 Q CA 1.100 56.648 55.803 -0.423 0.000 0.847 30 Q CB -0.168 27.958 28.738 -1.020 0.000 0.903 30 Q HN 0.389 nan 8.270 nan 0.000 0.433 31 A N 1.964 124.747 122.820 -0.062 0.000 1.873 31 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 31 A C 1.983 179.596 177.584 0.048 0.000 1.193 31 A CA 1.869 53.912 52.037 0.010 0.000 0.629 31 A CB -0.444 18.552 19.000 -0.008 0.000 0.826 31 A HN 0.208 nan 8.150 nan 0.000 0.447 32 K N -0.634 119.787 120.400 0.035 0.000 2.063 32 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 32 K C 1.845 178.492 176.600 0.078 0.000 1.048 32 K CA 1.588 57.903 56.287 0.046 0.000 0.928 32 K CB -0.419 32.100 32.500 0.032 0.000 0.713 32 K HN 0.554 nan 8.250 nan 0.000 0.442 33 I N 1.032 121.676 120.570 0.125 0.000 2.208 33 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 33 I C 2.505 178.710 176.117 0.146 0.000 1.097 33 I CA 1.233 62.634 61.300 0.169 0.000 1.363 33 I CB -0.381 37.814 38.000 0.325 0.000 1.051 33 I HN 0.191 nan 8.210 nan 0.000 0.413 34 A N 0.219 123.149 122.820 0.183 0.000 1.873 34 A HA -0.266 4.053 4.320 -0.000 0.000 0.215 34 A C 2.310 179.929 177.584 0.059 0.000 1.186 34 A CA 1.908 54.017 52.037 0.119 0.000 0.616 34 A CB -0.670 18.419 19.000 0.147 0.000 0.823 34 A HN 0.492 nan 8.150 nan 0.000 0.442 35 E N -0.468 119.766 120.200 0.057 0.000 2.058 35 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 35 E C 1.963 178.581 176.600 0.030 0.000 0.997 35 E CA 1.627 58.048 56.400 0.036 0.000 0.801 35 E CB -0.136 29.584 29.700 0.034 0.000 0.746 35 E HN 0.574 nan 8.360 nan 0.000 0.450 36 E N 0.184 120.406 120.200 0.038 0.000 2.153 36 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 36 E C 1.551 178.166 176.600 0.024 0.000 0.988 36 E CA 1.301 57.720 56.400 0.032 0.000 0.811 36 E CB -0.240 29.483 29.700 0.040 0.000 0.746 36 E HN 0.341 nan 8.360 nan 0.000 0.466 37 A N -0.747 122.087 122.820 0.022 0.000 2.206 37 A HA 0.298 4.618 4.320 -0.000 0.000 0.211 37 A C 1.717 179.301 177.584 0.001 0.000 1.158 37 A CA 1.013 53.054 52.037 0.006 0.000 0.761 37 A CB -0.574 18.418 19.000 -0.013 0.000 0.801 37 A HN 0.494 nan 8.150 nan 0.000 0.473 38 G N -2.232 106.570 108.800 0.004 0.000 2.144 38 G HA2 0.150 4.110 3.960 -0.000 0.000 0.218 38 G HA3 0.150 4.110 3.960 -0.000 0.000 0.218 38 G C 0.380 175.274 174.900 -0.010 0.000 0.988 38 G CA 0.123 45.222 45.100 -0.001 0.000 0.659 38 G HN 1.565 nan 8.290 nan 0.000 0.522 39 A N 0.141 122.955 122.820 -0.010 0.000 2.540 39 A HA 0.562 4.882 4.320 -0.000 0.000 0.239 39 A C 1.866 179.443 177.584 -0.013 0.000 1.061 39 A CA 0.857 52.884 52.037 -0.017 0.000 0.758 39 A CB 0.533 19.530 19.000 -0.005 0.000 0.991 39 A HN 1.665 nan 8.150 nan 0.000 0.502 40 V N -0.387 119.513 119.914 -0.024 0.000 3.129 40 V HA 0.470 4.589 4.120 -0.000 0.000 0.259 40 V C 0.806 176.885 176.094 -0.025 0.000 1.116 40 V CA 1.278 63.567 62.300 -0.017 0.000 1.127 40 V CB -1.630 30.186 31.823 -0.011 0.000 0.742 40 V HN 1.845 nan 8.190 nan 0.000 0.474 41 A N -0.304 122.492 122.820 -0.040 0.000 2.540 41 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 41 A C -0.884 176.692 177.584 -0.013 0.000 1.083 41 A CA 0.022 52.041 52.037 -0.030 0.000 0.650 41 A CB 1.538 20.491 19.000 -0.078 0.000 1.292 41 A HN 1.351 nan 8.150 nan 0.000 0.435 42 V N -2.197 117.728 119.914 0.018 0.000 2.914 42 V HA 0.912 5.032 4.120 -0.000 0.000 0.314 42 V C -0.482 175.649 176.094 0.062 0.000 1.084 42 V CA -0.762 61.565 62.300 0.044 0.000 0.963 42 V CB 1.740 33.592 31.823 0.048 0.000 1.025 42 V HN 1.348 nan 8.190 nan 0.000 0.432 43 M N 3.977 123.630 119.600 0.087 0.000 2.114 43 M HA 0.833 5.313 4.480 -0.000 0.000 0.332 43 M C -0.108 176.227 176.300 0.057 0.000 1.014 43 M CA -0.524 54.831 55.300 0.093 0.000 0.956 43 M CB 0.615 33.302 32.600 0.145 0.000 1.551 43 M HN 1.221 nan 8.290 nan 0.000 0.427 44 A N 6.323 129.164 122.820 0.034 0.000 2.366 44 A HA 0.707 5.026 4.320 -0.000 0.000 0.272 44 A C -1.029 176.558 177.584 0.006 0.000 1.135 44 A CA -0.407 51.638 52.037 0.012 0.000 0.804 44 A CB 0.139 19.141 19.000 0.002 0.000 1.064 44 A HN 0.928 nan 8.150 nan 0.000 0.499 45 L N 1.403 122.624 121.223 -0.002 0.000 2.371 45 L HA 0.403 4.743 4.340 -0.000 0.000 0.262 45 L C 0.944 177.806 176.870 -0.013 0.000 1.006 45 L CA -0.350 54.488 54.840 -0.003 0.000 0.818 45 L CB 2.354 44.418 42.059 0.008 0.000 1.354 45 L HN 1.027 nan 8.230 nan 0.000 0.415 46 E N 1.185 121.379 120.200 -0.011 0.000 2.244 46 E HA 0.083 4.433 4.350 -0.000 0.000 0.196 46 E C 1.101 177.697 176.600 -0.008 0.000 0.939 46 E CA 0.345 56.737 56.400 -0.013 0.000 0.884 46 E CB 0.543 30.235 29.700 -0.013 0.000 0.850 46 E HN 0.703 nan 8.360 nan 0.000 0.481 56 G N -0.727 108.076 108.800 0.006 0.000 2.175 56 G HA2 0.021 3.981 3.960 -0.000 0.000 0.265 56 G HA3 0.021 3.981 3.960 -0.000 0.000 0.265 56 G C 1.108 176.011 174.900 0.005 0.000 0.979 56 G CA 0.896 45.998 45.100 0.005 0.000 0.663 56 G HN 1.930 nan 8.290 nan 0.000 0.533 57 G N -1.421 107.382 108.800 0.006 0.000 2.547 57 G HA2 0.613 4.573 3.960 -0.000 0.000 0.291 57 G HA3 0.613 4.573 3.960 -0.000 0.000 0.291 57 G C -0.036 174.868 174.900 0.007 0.000 1.211 57 G CA -0.002 45.102 45.100 0.006 0.000 0.950 57 G HN 0.852 nan 8.290 nan 0.000 0.504 58 V N 0.599 120.518 119.914 0.008 0.000 2.432 58 V HA 0.531 4.651 4.120 -0.000 0.000 0.275 58 V C 0.687 176.786 176.094 0.009 0.000 1.043 58 V CA -0.529 61.778 62.300 0.010 0.000 0.925 58 V CB 0.914 32.747 31.823 0.015 0.000 0.985 58 V HN 0.940 nan 8.190 nan 0.000 0.466 59 A N 6.883 129.707 122.820 0.007 0.000 2.260 59 A HA 0.773 5.093 4.320 -0.000 0.000 0.308 59 A C 0.167 177.753 177.584 0.003 0.000 1.254 59 A CA -0.589 51.450 52.037 0.003 0.000 0.874 59 A CB 0.458 19.459 19.000 0.002 0.000 1.153 59 A HN 0.894 nan 8.150 nan 0.000 0.527 60 R N 1.683 122.180 120.500 -0.005 0.000 3.029 60 R HA 0.559 4.899 4.340 -0.000 0.000 0.239 60 R C 0.107 176.386 176.300 -0.035 0.000 1.351 60 R CA -1.130 54.960 56.100 -0.017 0.000 1.052 60 R CB 0.884 31.172 30.300 -0.021 0.000 1.354 60 R HN 0.826 nan 8.270 nan 0.000 0.499 61 M N 1.514 121.074 119.600 -0.067 0.000 2.245 61 M HA 0.060 4.540 4.480 -0.000 0.000 0.335 61 M C -0.234 176.038 176.300 -0.047 0.000 1.155 61 M CA 0.359 55.618 55.300 -0.068 0.000 1.055 61 M CB 0.567 33.100 32.600 -0.111 0.000 1.670 61 M HN 0.742 nan 8.290 nan 0.000 0.447 62 A N 3.921 126.720 122.820 -0.035 0.000 2.445 62 A HA 0.057 4.377 4.320 -0.000 0.000 0.242 62 A C -0.107 177.461 177.584 -0.028 0.000 1.075 62 A CA -0.352 51.669 52.037 -0.027 0.000 0.777 62 A CB 0.037 19.024 19.000 -0.022 0.000 1.013 62 A HN 0.882 nan 8.150 nan 0.000 0.493 63 D N 2.226 122.612 120.400 -0.023 0.000 2.662 63 D HA -0.004 4.636 4.640 -0.000 0.000 0.233 63 D C -1.453 174.836 176.300 -0.020 0.000 1.129 63 D CA -0.944 53.044 54.000 -0.020 0.000 0.851 63 D CB 0.704 41.494 40.800 -0.016 0.000 1.152 63 D HN 0.156 nan 8.370 nan 0.000 0.507 64 P HA -0.108 nan 4.420 nan 0.000 0.221 64 P C 1.179 178.470 177.300 -0.015 0.000 1.145 64 P CA 1.033 64.123 63.100 -0.017 0.000 0.795 64 P CB 0.186 31.877 31.700 -0.015 0.000 0.775 65 T N -0.696 113.850 114.554 -0.014 0.000 2.788 65 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 65 T C 1.721 176.412 174.700 -0.015 0.000 1.044 65 T CA 1.068 63.160 62.100 -0.013 0.000 1.139 65 T CB -0.737 68.123 68.868 -0.012 0.000 0.867 65 T HN 0.136 nan 8.240 nan 0.000 0.454 66 I N 0.719 121.278 120.570 -0.017 0.000 2.252 66 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 66 I C 2.442 178.547 176.117 -0.019 0.000 1.102 66 I CA 0.825 62.113 61.300 -0.020 0.000 1.385 66 I CB -0.406 37.581 38.000 -0.022 0.000 1.064 66 I HN 0.089 nan 8.210 nan 0.000 0.414 67 V N 0.705 120.609 119.914 -0.017 0.000 2.343 67 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 67 V C 2.341 178.427 176.094 -0.012 0.000 1.051 67 V CA 1.845 64.136 62.300 -0.014 0.000 1.036 67 V CB -0.712 31.102 31.823 -0.016 0.000 0.654 67 V HN 0.418 nan 8.190 nan 0.000 0.451 68 E N -0.067 120.126 120.200 -0.013 0.000 2.058 68 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 68 E C 2.305 178.899 176.600 -0.011 0.000 0.997 68 E CA 1.604 57.997 56.400 -0.011 0.000 0.801 68 E CB -0.173 29.521 29.700 -0.011 0.000 0.746 68 E HN 0.703 nan 8.360 nan 0.000 0.450 69 E N 0.478 120.670 120.200 -0.013 0.000 2.070 69 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 69 E C 2.112 178.703 176.600 -0.014 0.000 1.004 69 E CA 1.512 57.903 56.400 -0.015 0.000 0.805 69 E CB 0.110 29.798 29.700 -0.020 0.000 0.744 69 E HN 0.055 nan 8.360 nan 0.000 0.451 70 V N 0.875 120.780 119.914 -0.015 0.000 2.343 70 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 70 V C 2.461 178.553 176.094 -0.003 0.000 1.051 70 V CA 2.012 64.305 62.300 -0.011 0.000 1.036 70 V CB -0.431 31.385 31.823 -0.010 0.000 0.654 70 V HN 0.385 nan 8.190 nan 0.000 0.451 71 M N 0.156 119.754 119.600 -0.003 0.000 2.202 71 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 71 M C 1.925 178.225 176.300 -0.001 0.000 1.063 71 M CA 1.567 56.867 55.300 -0.000 0.000 1.097 71 M CB -0.492 32.105 32.600 -0.004 0.000 1.382 71 M HN 0.375 nan 8.290 nan 0.000 0.413 72 N N 0.241 118.939 118.700 -0.003 0.000 2.409 72 N HA 0.027 4.767 4.740 -0.000 0.000 0.179 72 N C 1.527 177.037 175.510 -0.001 0.000 1.032 72 N CA 1.197 54.246 53.050 -0.003 0.000 0.898 72 N CB -0.135 38.349 38.487 -0.005 0.000 0.971 72 N HN 0.307 nan 8.380 nan 0.000 0.441 73 A N 0.384 123.203 122.820 -0.001 0.000 2.072 73 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 73 A C 1.019 178.606 177.584 0.006 0.000 1.156 73 A CA 0.580 52.617 52.037 0.000 0.000 0.701 73 A CB 0.034 19.031 19.000 -0.005 0.000 0.816 73 A HN 0.098 nan 8.150 nan 0.000 0.458 74 V N -4.973 114.946 119.914 0.008 0.000 3.130 74 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 74 V C 0.269 176.371 176.094 0.013 0.000 1.158 74 V CA -0.021 62.288 62.300 0.013 0.000 1.029 74 V CB 1.588 33.422 31.823 0.019 0.000 1.057 74 V HN -0.037 nan 8.190 nan 0.000 0.436 75 S N 1.377 117.086 115.700 0.015 0.000 2.540 75 S HA 0.399 4.869 4.470 -0.000 0.000 0.218 75 S C 0.615 175.226 174.600 0.018 0.000 0.977 75 S CA 0.174 58.382 58.200 0.014 0.000 0.918 75 S CB -0.490 62.718 63.200 0.012 0.000 0.806 75 S HN 0.790 nan 8.310 nan 0.000 0.496 76 I N -0.158 120.425 120.570 0.022 0.000 2.834 76 I HA 0.489 4.659 4.170 -0.000 0.000 0.305 76 I C -2.881 173.259 176.117 0.037 0.000 1.008 76 I CA -2.839 58.477 61.300 0.027 0.000 1.273 76 I CB -0.190 37.823 38.000 0.022 0.000 1.432 76 I HN -0.236 nan 8.210 nan 0.000 0.557 77 P HA 0.101 nan 4.420 nan 0.000 0.267 77 P C -0.847 176.503 177.300 0.083 0.000 1.200 77 P CA -0.062 63.094 63.100 0.094 0.000 0.772 77 P CB 0.638 32.451 31.700 0.188 0.000 0.855 78 V N 4.317 124.282 119.914 0.085 0.000 2.448 78 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 78 V C 0.283 176.436 176.094 0.098 0.000 1.025 78 V CA -0.343 61.998 62.300 0.069 0.000 0.859 78 V CB 1.248 33.091 31.823 0.034 0.000 0.988 78 V HN 0.479 nan 8.190 nan 0.000 0.431 79 M N 3.631 123.288 119.600 0.095 0.000 2.598 79 M HA 0.898 5.378 4.480 -0.000 0.000 0.317 79 M C -0.192 176.134 176.300 0.045 0.000 1.201 79 M CA -0.529 54.829 55.300 0.098 0.000 0.971 79 M CB 2.171 34.839 32.600 0.114 0.000 1.657 79 M HN 0.713 nan 8.290 nan 0.000 0.470 80 A N 1.240 124.068 122.820 0.014 0.000 2.594 80 A HA 0.711 5.031 4.320 -0.000 0.000 0.291 80 A C -1.492 176.077 177.584 -0.025 0.000 1.105 80 A CA -0.973 51.060 52.037 -0.007 0.000 0.694 80 A CB 1.714 20.703 19.000 -0.018 0.000 1.291 80 A HN 0.790 nan 8.150 nan 0.000 0.410 81 K N 0.398 120.785 120.400 -0.022 0.000 2.156 81 K HA 0.680 4.999 4.320 -0.000 0.000 0.271 81 K C -0.319 176.269 176.600 -0.020 0.000 0.995 81 K CA -0.227 56.047 56.287 -0.021 0.000 0.890 81 K CB 2.029 34.517 32.500 -0.020 0.000 1.073 81 K HN 0.845 nan 8.250 nan 0.000 0.454 82 A N 2.994 125.815 122.820 0.002 0.000 2.374 82 A HA 0.458 4.778 4.320 -0.000 0.000 0.317 82 A C -0.491 177.114 177.584 0.035 0.000 1.094 82 A CA -0.888 51.157 52.037 0.014 0.000 0.765 82 A CB 0.836 19.869 19.000 0.055 0.000 1.268 82 A HN 0.743 nan 8.150 nan 0.000 0.438 83 R N 0.767 121.290 120.500 0.039 0.000 2.679 83 R HA 0.153 4.493 4.340 -0.000 0.000 0.268 83 R C -0.383 175.954 176.300 0.062 0.000 1.044 83 R CA 0.118 56.252 56.100 0.057 0.000 1.105 83 R CB 0.207 30.568 30.300 0.101 0.000 0.989 83 R HN 0.645 nan 8.270 nan 0.000 0.447 84 I N 2.066 122.632 120.570 -0.008 0.000 2.741 84 I HA -0.159 4.011 4.170 -0.000 0.000 0.288 84 I C 1.490 177.570 176.117 -0.062 0.000 1.192 84 I CA 1.445 62.688 61.300 -0.095 0.000 1.426 84 I CB 0.371 38.221 38.000 -0.251 0.000 1.367 84 I HN 1.011 nan 8.210 nan 0.000 0.563 85 G N 4.280 113.055 108.800 -0.041 0.000 2.184 85 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 85 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 85 G C 0.440 175.377 174.900 0.062 0.000 0.975 85 G CA -0.165 44.942 45.100 0.012 0.000 0.642 85 G HN 0.758 nan 8.290 nan 0.000 0.536 86 H N 1.043 120.133 119.070 0.033 0.000 3.014 86 H HA 0.442 4.997 4.556 -0.000 0.000 0.266 86 H C 1.906 177.291 175.328 0.096 0.000 1.455 86 H CA -0.174 55.907 56.048 0.054 0.000 1.402 86 H CB -0.343 29.444 29.762 0.041 0.000 1.626 86 H HN 0.324 nan 8.280 nan 0.000 0.520 87 I N 3.157 123.874 120.570 0.246 0.000 2.194 87 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 87 I C 2.018 178.335 176.117 0.334 0.000 1.093 87 I CA 0.938 62.407 61.300 0.281 0.000 1.355 87 I CB 0.077 38.176 38.000 0.165 0.000 1.046 87 I HN 0.345 nan 8.210 nan 0.000 0.413 88 V N 0.071 120.212 119.914 0.378 0.000 2.535 88 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 88 V C 2.266 178.471 176.094 0.185 0.000 1.045 88 V CA 1.369 63.834 62.300 0.275 0.000 1.058 88 V CB -0.540 31.433 31.823 0.250 0.000 0.689 88 V HN 0.377 nan 8.190 nan 0.000 0.461 89 E N 0.684 120.936 120.200 0.087 0.000 2.085 89 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 89 E C 2.348 178.975 176.600 0.045 0.000 0.994 89 E CA 1.480 57.810 56.400 -0.116 0.000 0.801 89 E CB -0.294 29.199 29.700 -0.345 0.000 0.743 89 E HN 0.595 nan 8.360 nan 0.000 0.453 90 A N 1.432 124.348 122.820 0.159 0.000 1.877 90 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 90 A C 2.065 179.843 177.584 0.323 0.000 1.186 90 A CA 1.087 53.255 52.037 0.218 0.000 0.620 90 A CB -0.276 18.887 19.000 0.272 0.000 0.822 90 A HN 0.027 nan 8.150 nan 0.000 0.443 91 R N -0.383 120.342 120.500 0.374 0.000 2.120 91 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 91 R C 2.102 178.480 176.300 0.131 0.000 1.123 91 R CA 1.264 57.519 56.100 0.259 0.000 0.975 91 R CB -1.175 29.214 30.300 0.148 0.000 0.866 91 R HN 0.444 nan 8.270 nan 0.000 0.446 92 V N 1.611 121.582 119.914 0.095 0.000 2.244 92 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 92 V C 2.541 178.652 176.094 0.028 0.000 1.042 92 V CA 1.595 63.921 62.300 0.044 0.000 1.006 92 V CB -0.522 31.312 31.823 0.018 0.000 0.641 92 V HN 0.190 nan 8.190 nan 0.000 0.446 93 L N -0.093 121.140 121.223 0.018 0.000 2.043 93 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 93 L C 2.590 179.452 176.870 -0.012 0.000 1.075 93 L CA 2.172 57.005 54.840 -0.013 0.000 0.752 93 L CB -0.642 41.391 42.059 -0.044 0.000 0.891 93 L HN 0.481 nan 8.230 nan 0.000 0.432 94 E N 0.363 120.580 120.200 0.028 0.000 2.058 94 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 94 E C 2.238 178.850 176.600 0.020 0.000 0.997 94 E CA 1.316 57.739 56.400 0.038 0.000 0.801 94 E CB -0.048 29.744 29.700 0.153 0.000 0.746 94 E HN 0.463 nan 8.360 nan 0.000 0.450 95 A N 0.701 123.538 122.820 0.028 0.000 1.972 95 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 95 A C 2.137 179.721 177.584 0.000 0.000 1.169 95 A CA 1.560 53.604 52.037 0.012 0.000 0.635 95 A CB -0.494 18.515 19.000 0.015 0.000 0.810 95 A HN 0.328 nan 8.150 nan 0.000 0.446 96 M N -1.438 118.161 119.600 -0.003 0.000 2.460 96 M HA 0.064 4.544 4.480 -0.000 0.000 0.263 96 M C 1.389 177.679 176.300 -0.017 0.000 1.071 96 M CA 1.025 56.319 55.300 -0.010 0.000 1.096 96 M CB -0.046 32.546 32.600 -0.013 0.000 1.408 96 M HN 0.666 nan 8.290 nan 0.000 0.463 97 G N 1.132 109.918 108.800 -0.023 0.000 2.132 97 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.228 97 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.228 97 G C 0.133 175.006 174.900 -0.046 0.000 1.000 97 G CA 0.060 45.139 45.100 -0.034 0.000 0.693 97 G HN 0.521 nan 8.290 nan 0.000 0.515 98 V N -2.473 117.410 119.914 -0.052 0.000 3.139 98 V HA 0.368 4.488 4.120 -0.000 0.000 0.307 98 V C 1.256 177.289 176.094 -0.100 0.000 1.095 98 V CA 0.787 63.053 62.300 -0.056 0.000 1.160 98 V CB 0.910 32.700 31.823 -0.055 0.000 1.003 98 V HN 0.152 nan 8.190 nan 0.000 0.489 99 D N 0.819 121.168 120.400 -0.085 0.000 2.213 99 D HA 0.097 4.737 4.640 -0.000 0.000 0.205 99 D C -0.247 175.723 176.300 -0.550 0.000 0.961 99 D CA 1.735 55.599 54.000 -0.226 0.000 0.853 99 D CB 0.186 40.952 40.800 -0.056 0.000 0.967 99 D HN 0.726 nan 8.370 nan 0.000 0.496 100 Y N -0.707 119.523 120.300 -0.116 0.000 2.544 100 Y HA 0.423 4.973 4.550 -0.000 0.000 0.342 100 Y C -0.331 175.425 175.900 -0.239 0.000 1.062 100 Y CA -0.846 57.149 58.100 -0.174 0.000 1.023 100 Y CB 1.808 40.204 38.460 -0.108 0.000 1.308 100 Y HN -0.329 nan 8.280 nan 0.000 0.457 101 I N 2.255 122.654 120.570 -0.286 0.000 2.404 101 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 101 I C -0.865 175.150 176.117 -0.171 0.000 0.992 101 I CA -0.688 60.395 61.300 -0.361 0.000 1.149 101 I CB 1.460 38.970 38.000 -0.816 0.000 1.315 101 I HN 0.540 nan 8.210 nan 0.000 0.446 102 D N 6.698 127.069 120.400 -0.048 0.000 2.396 102 D HA 0.039 4.679 4.640 -0.000 0.000 0.225 102 D C -0.123 176.210 176.300 0.055 0.000 1.121 102 D CA -0.209 53.793 54.000 0.003 0.000 0.853 102 D CB 0.891 41.655 40.800 -0.061 0.000 1.043 102 D HN 0.479 nan 8.370 nan 0.000 0.500 103 E N 2.880 123.176 120.200 0.160 0.000 1.944 103 E HA 0.104 4.454 4.350 -0.000 0.000 0.272 103 E C -0.974 175.665 176.600 0.065 0.000 1.195 103 E CA -0.149 56.341 56.400 0.149 0.000 0.926 103 E CB 0.231 30.044 29.700 0.189 0.000 1.051 103 E HN 0.184 nan 8.360 nan 0.000 0.404 104 S N 3.666 119.380 115.700 0.023 0.000 2.449 104 S HA 0.059 4.529 4.470 -0.000 0.000 0.310 104 S C 0.920 175.512 174.600 -0.013 0.000 1.096 104 S CA -0.806 57.389 58.200 -0.010 0.000 1.095 104 S CB 1.211 64.391 63.200 -0.034 0.000 1.007 104 S HN 0.651 nan 8.310 nan 0.000 0.474 105 E N 4.562 124.754 120.200 -0.014 0.000 2.472 105 E HA -0.062 4.288 4.350 -0.000 0.000 0.200 105 E C 1.155 177.747 176.600 -0.014 0.000 1.046 105 E CA 0.816 57.207 56.400 -0.015 0.000 0.871 105 E CB -0.338 29.359 29.700 -0.005 0.000 0.806 105 E HN 0.491 nan 8.360 nan 0.000 0.533 106 V N 1.347 121.251 119.914 -0.017 0.000 2.719 106 V HA -0.037 4.082 4.120 -0.000 0.000 0.252 106 V C 1.756 177.845 176.094 -0.009 0.000 1.065 106 V CA 0.722 63.014 62.300 -0.013 0.000 1.086 106 V CB -0.406 31.406 31.823 -0.020 0.000 0.700 106 V HN 0.167 nan 8.190 nan 0.000 0.467 107 L N -0.092 121.125 121.223 -0.010 0.000 2.456 107 L HA 0.244 4.584 4.340 -0.000 0.000 0.257 107 L C 0.622 177.490 176.870 -0.003 0.000 1.162 107 L CA -0.173 54.665 54.840 -0.004 0.000 0.808 107 L CB 0.209 42.266 42.059 -0.003 0.000 1.136 107 L HN 0.044 nan 8.230 nan 0.000 0.466 108 T N 1.959 116.515 114.554 0.004 0.000 2.769 108 T HA 0.163 4.513 4.350 -0.000 0.000 0.293 108 T C -2.291 172.412 174.700 0.005 0.000 0.931 108 T CA -0.850 61.252 62.100 0.003 0.000 1.139 108 T CB 0.378 69.252 68.868 0.010 0.000 0.881 108 T HN 0.300 nan 8.240 nan 0.000 0.532 109 P HA 0.135 nan 4.420 nan 0.000 0.264 109 P C 0.201 177.494 177.300 -0.012 0.000 1.193 109 P CA -0.072 63.009 63.100 -0.031 0.000 0.763 109 P CB 0.494 32.154 31.700 -0.066 0.000 0.810 110 A N 2.748 125.570 122.820 0.003 0.000 2.030 110 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 110 A C 0.759 178.322 177.584 -0.035 0.000 1.164 110 A CA 1.123 53.161 52.037 0.002 0.000 0.697 110 A CB -0.130 18.886 19.000 0.028 0.000 0.827 110 A HN 0.483 nan 8.150 nan 0.000 0.457 111 D N -0.729 119.644 120.400 -0.046 0.000 2.542 111 D HA 0.306 4.946 4.640 -0.000 0.000 0.252 111 D C -0.249 175.988 176.300 -0.105 0.000 1.222 111 D CA -0.266 53.709 54.000 -0.040 0.000 0.895 111 D CB 1.268 42.081 40.800 0.021 0.000 1.207 111 D HN 0.240 nan 8.370 nan 0.000 0.558 112 E N 1.511 121.645 120.200 -0.110 0.000 2.502 112 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 112 E C 0.528 176.998 176.600 -0.217 0.000 1.062 112 E CA 0.478 56.795 56.400 -0.139 0.000 0.867 112 E CB 0.761 30.402 29.700 -0.097 0.000 0.888 112 E HN 0.526 nan 8.360 nan 0.000 0.510 113 E N -0.816 119.174 120.200 -0.351 0.000 2.391 113 E HA 0.113 4.463 4.350 -0.000 0.000 0.206 113 E C -0.478 175.592 176.600 -0.884 0.000 0.851 113 E CA 0.124 56.087 56.400 -0.729 0.000 1.059 113 E CB 0.695 29.721 29.700 -1.124 0.000 1.065 113 E HN -0.007 nan 8.360 nan 0.000 0.512 114 F N 0.638 120.590 119.950 0.002 0.000 2.539 114 F HA 0.377 4.903 4.527 -0.000 0.000 0.318 114 F C 0.054 175.862 175.800 0.014 0.000 1.135 114 F CA -1.159 56.864 58.000 0.038 0.000 0.915 114 F CB 1.063 40.072 39.000 0.015 0.000 1.176 114 F HN -0.141 nan 8.300 nan 0.000 0.440 115 H N 1.577 120.717 119.070 0.117 0.000 2.597 115 H HA 0.418 4.974 4.556 -0.000 0.000 0.370 115 H C -0.044 175.300 175.328 0.026 0.000 1.281 115 H CA -0.290 55.780 56.048 0.037 0.000 1.422 115 H CB 0.563 30.316 29.762 -0.016 0.000 1.524 115 H HN 0.493 nan 8.280 nan 0.000 0.607 116 L N 1.382 122.647 121.223 0.069 0.000 2.485 116 L HA -0.032 4.308 4.340 -0.000 0.000 0.275 116 L C 0.819 177.652 176.870 -0.062 0.000 1.207 116 L CA -0.058 54.763 54.840 -0.032 0.000 0.855 116 L CB 0.125 42.047 42.059 -0.228 0.000 1.114 116 L HN 0.579 nan 8.230 nan 0.000 0.485 117 N N 2.469 121.179 118.700 0.018 0.000 2.739 117 N HA 0.020 4.760 4.740 -0.000 0.000 0.266 117 N C 0.671 176.206 175.510 0.041 0.000 1.168 117 N CA 0.226 53.289 53.050 0.022 0.000 1.055 117 N CB 0.358 38.873 38.487 0.046 0.000 1.393 117 N HN 0.448 nan 8.380 nan 0.000 0.514 118 K N 1.043 121.335 120.400 -0.181 0.000 2.283 118 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 118 K C 1.134 177.765 176.600 0.051 0.000 1.048 118 K CA 0.538 56.607 56.287 -0.364 0.000 0.948 118 K CB 0.217 32.283 32.500 -0.724 0.000 0.742 118 K HN 0.412 nan 8.250 nan 0.000 0.458 119 N N 1.338 120.070 118.700 0.053 0.000 2.192 119 N HA -0.164 4.575 4.740 -0.000 0.000 0.188 119 N C 1.061 176.640 175.510 0.116 0.000 1.013 119 N CA 1.074 54.173 53.050 0.081 0.000 0.863 119 N CB 0.008 38.519 38.487 0.040 0.000 0.990 119 N HN 0.219 nan 8.380 nan 0.000 0.430 120 E N -0.163 120.125 120.200 0.146 0.000 2.502 120 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 120 E C -0.265 176.337 176.600 0.004 0.000 1.062 120 E CA 0.117 56.545 56.400 0.047 0.000 0.867 120 E CB -0.068 29.609 29.700 -0.038 0.000 0.888 120 E HN 0.393 nan 8.360 nan 0.000 0.510 121 Y N -0.235 120.118 120.300 0.087 0.000 2.496 121 Y HA 0.118 4.668 4.550 -0.000 0.000 0.331 121 Y C 1.949 177.914 175.900 0.109 0.000 1.140 121 Y CA -0.397 57.789 58.100 0.143 0.000 1.166 121 Y CB 1.243 39.906 38.460 0.339 0.000 1.249 121 Y HN -0.158 nan 8.280 nan 0.000 0.479 122 T N -2.524 112.167 114.554 0.228 0.000 3.010 122 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 122 T C 0.610 175.366 174.700 0.093 0.000 1.047 122 T CA 0.225 62.397 62.100 0.120 0.000 1.140 122 T CB -0.425 68.475 68.868 0.053 0.000 0.885 122 T HN 0.333 nan 8.240 nan 0.000 0.464 123 V N 5.310 125.282 119.914 0.096 0.000 2.585 123 V HA 0.314 4.434 4.120 -0.000 0.000 0.296 123 V C -2.188 173.867 176.094 -0.066 0.000 1.035 123 V CA -2.322 59.938 62.300 -0.066 0.000 1.084 123 V CB 0.805 32.534 31.823 -0.155 0.000 0.953 123 V HN 0.314 nan 8.190 nan 0.000 0.483 124 P HA 0.183 nan 4.420 nan 0.000 0.271 124 P C -1.136 176.146 177.300 -0.030 0.000 1.218 124 P CA 0.144 63.245 63.100 0.002 0.000 0.780 124 P CB 0.421 32.098 31.700 -0.038 0.000 0.901 125 F N 0.850 120.834 119.950 0.058 0.000 2.458 125 F HA 0.408 4.935 4.527 -0.000 0.000 0.330 125 F C 0.509 176.352 175.800 0.071 0.000 1.082 125 F CA -0.804 57.221 58.000 0.043 0.000 0.995 125 F CB 1.820 40.797 39.000 -0.039 0.000 1.170 125 F HN 0.030 nan 8.300 nan 0.000 0.478 126 V N 3.039 123.075 119.914 0.203 0.000 2.483 126 V HA 0.656 4.776 4.120 -0.000 0.000 0.295 126 V C -1.020 175.131 176.094 0.095 0.000 1.035 126 V CA -0.417 61.945 62.300 0.102 0.000 0.896 126 V CB 1.018 32.848 31.823 0.011 0.000 0.986 126 V HN 0.904 nan 8.190 nan 0.000 0.447 127 C N 4.281 123.613 119.300 0.054 0.000 2.779 127 C HA 0.845 5.305 4.460 -0.000 0.000 0.314 127 C C 0.733 175.716 174.990 -0.010 0.000 1.231 127 C CA -0.613 58.422 59.018 0.030 0.000 1.652 127 C CB 1.361 29.119 27.740 0.030 0.000 2.198 127 C HN 1.121 nan 8.230 nan 0.000 0.483 128 G N -0.147 108.643 108.800 -0.017 0.000 2.507 128 G HA2 0.605 4.564 3.960 -0.000 0.000 0.271 128 G HA3 0.605 4.564 3.960 -0.000 0.000 0.271 128 G C -0.436 174.437 174.900 -0.044 0.000 1.189 128 G CA -0.009 45.072 45.100 -0.032 0.000 0.859 128 G HN 1.413 nan 8.290 nan 0.000 0.542 129 C N -0.181 119.081 119.300 -0.063 0.000 3.285 129 C HA 0.758 5.218 4.460 -0.000 0.000 0.325 129 C C 0.483 175.358 174.990 -0.192 0.000 1.304 129 C CA -1.085 57.872 59.018 -0.102 0.000 1.319 129 C CB 1.533 29.236 27.740 -0.061 0.000 1.640 129 C HN 0.836 nan 8.230 nan 0.000 0.477 130 R N 0.594 120.940 120.500 -0.256 0.000 2.487 130 R HA 0.379 4.719 4.340 -0.000 0.000 0.272 130 R C -0.707 175.516 176.300 -0.128 0.000 0.928 130 R CA 0.543 56.392 56.100 -0.417 0.000 1.077 130 R CB 0.480 30.434 30.300 -0.576 0.000 1.265 130 R HN 0.972 nan 8.270 nan 0.000 0.537 131 D N -2.254 118.101 120.400 -0.075 0.000 2.692 131 D HA -0.004 4.636 4.640 -0.000 0.000 0.290 131 D C 0.070 176.354 176.300 -0.026 0.000 1.281 131 D CA -0.817 53.166 54.000 -0.027 0.000 0.804 131 D CB 0.425 41.211 40.800 -0.024 0.000 1.331 131 D HN -0.218 nan 8.370 nan 0.000 0.432 132 L N 0.676 121.891 121.223 -0.013 0.000 2.156 132 L HA 0.263 4.603 4.340 -0.000 0.000 0.208 132 L C 2.072 178.930 176.870 -0.021 0.000 1.095 132 L CA 2.439 57.271 54.840 -0.013 0.000 0.770 132 L CB -0.911 41.144 42.059 -0.007 0.000 0.914 132 L HN 0.755 nan 8.230 nan 0.000 0.439 133 G N -1.149 107.638 108.800 -0.022 0.000 2.421 133 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 133 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 133 G C 1.469 176.344 174.900 -0.043 0.000 1.171 133 G CA 0.711 45.796 45.100 -0.025 0.000 0.775 133 G HN 0.476 nan 8.290 nan 0.000 0.543 134 E N 0.487 120.654 120.200 -0.056 0.000 2.077 134 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 134 E C 2.986 179.538 176.600 -0.079 0.000 0.989 134 E CA 0.711 57.062 56.400 -0.082 0.000 0.800 134 E CB -0.202 29.442 29.700 -0.094 0.000 0.746 134 E HN 0.386 nan 8.360 nan 0.000 0.452 135 A N 1.276 124.063 122.820 -0.055 0.000 1.873 135 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 135 A C 2.498 180.058 177.584 -0.039 0.000 1.193 135 A CA 2.632 54.646 52.037 -0.039 0.000 0.629 135 A CB -1.267 17.722 19.000 -0.018 0.000 0.826 135 A HN 0.439 nan 8.150 nan 0.000 0.447 136 T N -2.333 112.200 114.554 -0.035 0.000 2.904 136 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 136 T C 1.928 176.604 174.700 -0.039 0.000 1.059 136 T CA 1.161 63.243 62.100 -0.030 0.000 1.137 136 T CB -0.341 68.513 68.868 -0.023 0.000 0.879 136 T HN 0.527 nan 8.240 nan 0.000 0.467 137 R N 0.668 121.134 120.500 -0.056 0.000 2.073 137 R HA 0.077 4.417 4.340 -0.000 0.000 0.234 137 R C 2.944 179.181 176.300 -0.105 0.000 1.134 137 R CA 1.013 57.069 56.100 -0.075 0.000 0.952 137 R CB -0.216 30.029 30.300 -0.091 0.000 0.850 137 R HN 0.244 nan 8.270 nan 0.000 0.433 138 R N 0.897 121.319 120.500 -0.129 0.000 2.091 138 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 138 R C 2.265 178.523 176.300 -0.070 0.000 1.136 138 R CA 1.349 57.371 56.100 -0.130 0.000 0.959 138 R CB -0.790 29.442 30.300 -0.114 0.000 0.856 138 R HN 0.298 nan 8.270 nan 0.000 0.437 139 I N 0.731 121.276 120.570 -0.042 0.000 2.179 139 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 139 I C 2.534 178.640 176.117 -0.018 0.000 1.088 139 I CA 1.533 62.823 61.300 -0.017 0.000 1.357 139 I CB -0.473 37.523 38.000 -0.007 0.000 1.051 139 I HN 0.097 nan 8.210 nan 0.000 0.409 140 A N 0.339 123.144 122.820 -0.025 0.000 1.933 140 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 140 A C 2.134 179.706 177.584 -0.020 0.000 1.175 140 A CA 1.696 53.723 52.037 -0.016 0.000 0.628 140 A CB -0.632 18.360 19.000 -0.013 0.000 0.814 140 A HN 0.495 nan 8.150 nan 0.000 0.444 141 E N -1.709 118.467 120.200 -0.041 0.000 2.409 141 E HA 0.182 4.532 4.350 -0.000 0.000 0.198 141 E C 1.115 177.679 176.600 -0.060 0.000 1.024 141 E CA 0.387 56.758 56.400 -0.049 0.000 0.861 141 E CB -0.129 29.526 29.700 -0.076 0.000 0.788 141 E HN 0.779 nan 8.360 nan 0.000 0.521 142 G N 0.531 109.306 108.800 -0.041 0.000 2.159 142 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.170 142 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.170 142 G C 0.286 175.192 174.900 0.009 0.000 1.007 142 G CA -0.283 44.808 45.100 -0.014 0.000 0.672 142 G HN 0.420 nan 8.290 nan 0.000 0.507 143 A N 0.390 123.208 122.820 -0.004 0.000 2.546 143 A HA 0.611 4.931 4.320 -0.000 0.000 0.243 143 A C 1.391 179.027 177.584 0.086 0.000 1.063 143 A CA 1.390 53.463 52.037 0.060 0.000 0.757 143 A CB 0.393 19.410 19.000 0.028 0.000 0.991 143 A HN 0.931 nan 8.150 nan 0.000 0.503 144 S N 1.043 116.825 115.700 0.137 0.000 2.535 144 S HA 0.277 4.747 4.470 -0.000 0.000 0.214 144 S C 0.338 174.997 174.600 0.098 0.000 0.980 144 S CA 0.404 58.677 58.200 0.122 0.000 0.907 144 S CB -0.250 63.046 63.200 0.161 0.000 0.790 144 S HN 0.801 nan 8.310 nan 0.000 0.510 145 M N 0.901 120.550 119.600 0.082 0.000 2.471 145 M HA 0.454 4.934 4.480 -0.000 0.000 0.284 145 M C -2.453 173.868 176.300 0.035 0.000 1.203 145 M CA -0.528 54.789 55.300 0.029 0.000 0.915 145 M CB 1.325 33.896 32.600 -0.049 0.000 1.734 145 M HN -0.009 nan 8.290 nan 0.000 0.485 146 L N 2.790 124.037 121.223 0.040 0.000 2.309 146 L HA 0.787 5.127 4.340 -0.000 0.000 0.261 146 L C -0.809 176.123 176.870 0.103 0.000 1.021 146 L CA -0.875 53.997 54.840 0.053 0.000 0.823 146 L CB 2.533 44.623 42.059 0.051 0.000 1.366 146 L HN 0.815 nan 8.230 nan 0.000 0.423 147 R N -1.398 119.149 120.500 0.078 0.000 2.764 147 R HA 0.578 4.918 4.340 -0.000 0.000 0.270 147 R C -0.983 175.364 176.300 0.079 0.000 1.014 147 R CA -0.826 55.348 56.100 0.124 0.000 0.904 147 R CB 1.306 31.629 30.300 0.039 0.000 1.236 147 R HN 0.573 nan 8.270 nan 0.000 0.466 148 T N -0.921 113.708 114.554 0.125 0.000 2.900 148 T HA 0.170 4.520 4.350 -0.000 0.000 0.307 148 T C 0.656 175.436 174.700 0.133 0.000 1.065 148 T CA -0.552 61.646 62.100 0.163 0.000 1.105 148 T CB 1.054 70.049 68.868 0.211 0.000 0.979 148 T HN 0.696 nan 8.240 nan 0.000 0.544 149 K N 1.489 121.996 120.400 0.179 0.000 2.167 149 K HA 0.203 4.523 4.320 -0.000 0.000 0.203 149 K C 1.716 178.438 176.600 0.203 0.000 1.052 149 K CA 0.535 56.891 56.287 0.114 0.000 0.956 149 K CB -0.777 31.720 32.500 -0.005 0.000 0.735 149 K HN 0.973 nan 8.250 nan 0.000 0.451 150 G N 2.125 111.133 108.800 0.347 0.000 2.581 150 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.291 150 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.291 150 G C -0.360 174.588 174.900 0.079 0.000 1.277 150 G CA 0.316 45.462 45.100 0.077 0.000 0.959 150 G HN 0.394 nan 8.290 nan 0.000 0.554 151 E N 0.659 120.875 120.200 0.028 0.000 2.768 151 E HA 0.458 4.808 4.350 -0.000 0.000 0.290 151 E C -2.755 173.859 176.600 0.022 0.000 1.100 151 E CA -1.628 54.787 56.400 0.025 0.000 0.768 151 E CB 1.495 31.198 29.700 0.004 0.000 1.501 151 E HN 0.297 nan 8.360 nan 0.000 0.384 152 P HA 0.151 nan 4.420 nan 0.000 0.271 152 P C 0.606 177.920 177.300 0.023 0.000 1.218 152 P CA 0.620 63.733 63.100 0.022 0.000 0.780 152 P CB 0.881 32.589 31.700 0.014 0.000 0.901 153 G N 1.540 110.357 108.800 0.028 0.000 2.180 153 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.263 153 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.263 153 G C 0.825 175.742 174.900 0.028 0.000 0.989 153 G CA 1.022 46.140 45.100 0.031 0.000 0.692 153 G HN 0.684 nan 8.290 nan 0.000 0.526 154 T N -3.839 110.730 114.554 0.025 0.000 2.990 154 T HA 0.435 4.784 4.350 -0.000 0.000 0.249 154 T C 2.436 177.151 174.700 0.024 0.000 1.039 154 T CA 1.542 63.655 62.100 0.021 0.000 1.036 154 T CB 0.323 69.200 68.868 0.015 0.000 0.994 154 T HN 2.066 nan 8.240 nan 0.000 0.489 155 G N 1.881 110.698 108.800 0.029 0.000 2.175 155 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.265 155 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.265 155 G C -0.014 174.900 174.900 0.023 0.000 0.979 155 G CA 0.206 45.326 45.100 0.034 0.000 0.663 155 G HN 0.791 nan 8.290 nan 0.000 0.533 156 N N 0.132 118.839 118.700 0.013 0.000 2.426 156 N HA 0.446 5.186 4.740 -0.000 0.000 0.257 156 N C 1.085 176.589 175.510 -0.010 0.000 1.002 156 N CA -0.789 52.261 53.050 0.001 0.000 0.942 156 N CB 0.939 39.424 38.487 -0.004 0.000 1.112 156 N HN 0.015 nan 8.380 nan 0.000 0.499 157 I N 4.517 125.080 120.570 -0.012 0.000 3.291 157 I HA -0.041 4.129 4.170 -0.000 0.000 0.279 157 I C 1.823 177.908 176.117 -0.052 0.000 1.294 157 I CA 0.511 61.798 61.300 -0.023 0.000 1.428 157 I CB -0.149 37.843 38.000 -0.012 0.000 1.070 157 I HN 0.481 nan 8.210 nan 0.000 0.478 158 V N 0.503 120.385 119.914 -0.053 0.000 2.392 158 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 158 V C 2.353 178.368 176.094 -0.131 0.000 1.059 158 V CA 2.037 64.295 62.300 -0.070 0.000 1.051 158 V CB -0.309 31.485 31.823 -0.048 0.000 0.658 158 V HN 0.425 nan 8.190 nan 0.000 0.455 159 E N 0.038 120.130 120.200 -0.180 0.000 2.112 159 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 159 E C 2.272 178.487 176.600 -0.642 0.000 0.979 159 E CA 1.263 57.424 56.400 -0.398 0.000 0.814 159 E CB -0.608 28.919 29.700 -0.288 0.000 0.762 159 E HN 0.656 nan 8.360 nan 0.000 0.460 160 A N 1.265 123.905 122.820 -0.301 0.000 1.902 160 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 160 A C 2.607 180.117 177.584 -0.124 0.000 1.181 160 A CA 1.496 53.436 52.037 -0.162 0.000 0.623 160 A CB -0.786 18.187 19.000 -0.046 0.000 0.818 160 A HN 0.121 nan 8.150 nan 0.000 0.443 161 V N 0.153 119.999 119.914 -0.114 0.000 2.252 161 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 161 V C 2.688 178.736 176.094 -0.076 0.000 1.056 161 V CA 2.495 64.749 62.300 -0.076 0.000 1.022 161 V CB -0.819 30.969 31.823 -0.059 0.000 0.641 161 V HN 0.664 nan 8.190 nan 0.000 0.445 162 R N -0.829 119.590 120.500 -0.135 0.000 2.073 162 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 162 R C 2.328 178.643 176.300 0.026 0.000 1.134 162 R CA 2.139 58.196 56.100 -0.073 0.000 0.952 162 R CB -0.348 29.890 30.300 -0.103 0.000 0.850 162 R HN 0.723 nan 8.270 nan 0.000 0.433 163 H N -0.916 118.155 119.070 0.003 0.000 2.357 163 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 163 H C 2.044 177.375 175.328 0.005 0.000 1.082 163 H CA 1.283 57.333 56.048 0.005 0.000 1.342 163 H CB -0.015 29.752 29.762 0.007 0.000 1.389 163 H HN 0.146 nan 8.280 nan 0.000 0.511 164 M N 1.074 120.739 119.600 0.108 0.000 2.099 164 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 164 M C 2.044 178.365 176.300 0.035 0.000 1.067 164 M CA 1.496 56.830 55.300 0.057 0.000 1.124 164 M CB -0.126 32.485 32.600 0.018 0.000 1.353 164 M HN -0.005 nan 8.290 nan 0.000 0.410 165 R N -0.495 120.019 120.500 0.023 0.000 2.091 165 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 165 R C 2.246 178.563 176.300 0.027 0.000 1.136 165 R CA 1.624 57.734 56.100 0.017 0.000 0.959 165 R CB -0.393 29.911 30.300 0.007 0.000 0.856 165 R HN 0.234 nan 8.270 nan 0.000 0.437 166 K N 0.642 121.070 120.400 0.047 0.000 1.984 166 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 166 K C 1.891 178.510 176.600 0.032 0.000 1.046 166 K CA 1.349 57.662 56.287 0.044 0.000 0.934 166 K CB -0.536 32.004 32.500 0.066 0.000 0.717 166 K HN -0.076 nan 8.250 nan 0.000 0.438 167 V N 1.977 121.914 119.914 0.039 0.000 2.282 167 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 167 V C 1.978 178.083 176.094 0.018 0.000 1.057 167 V CA 2.252 64.567 62.300 0.025 0.000 1.032 167 V CB -0.720 31.122 31.823 0.031 0.000 0.645 167 V HN 0.392 nan 8.190 nan 0.000 0.447 168 N N 0.242 118.953 118.700 0.019 0.000 2.171 168 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 168 N C 1.881 177.396 175.510 0.009 0.000 1.021 168 N CA 1.569 54.625 53.050 0.011 0.000 0.854 168 N CB -0.550 37.940 38.487 0.005 0.000 0.994 168 N HN 0.490 nan 8.380 nan 0.000 0.426 169 A N 1.226 124.053 122.820 0.011 0.000 1.902 169 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 169 A C 2.143 179.732 177.584 0.008 0.000 1.181 169 A CA 1.321 53.364 52.037 0.010 0.000 0.623 169 A CB -0.593 18.414 19.000 0.011 0.000 0.818 169 A HN 0.331 nan 8.150 nan 0.000 0.443 170 Q N -0.569 119.236 119.800 0.009 0.000 2.119 170 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 170 Q C 2.146 178.148 176.000 0.003 0.000 0.972 170 Q CA 1.495 57.302 55.803 0.006 0.000 0.847 170 Q CB -0.317 28.424 28.738 0.006 0.000 0.903 170 Q HN 0.509 nan 8.270 nan 0.000 0.433 171 V N 0.993 120.909 119.914 0.003 0.000 2.261 171 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 171 V C 2.193 178.286 176.094 -0.001 0.000 1.047 171 V CA 1.857 64.156 62.300 -0.001 0.000 1.015 171 V CB -0.526 31.298 31.823 0.001 0.000 0.642 171 V HN 0.319 nan 8.190 nan 0.000 0.446 172 R N 0.003 120.504 120.500 0.002 0.000 2.103 172 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 172 R C 2.442 178.743 176.300 0.003 0.000 1.142 172 R CA 1.883 57.985 56.100 0.003 0.000 0.960 172 R CB -0.389 29.914 30.300 0.005 0.000 0.858 172 R HN 0.478 nan 8.270 nan 0.000 0.439 173 K N 0.748 121.150 120.400 0.003 0.000 2.057 173 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 173 K C 2.000 178.601 176.600 0.002 0.000 1.050 173 K CA 1.152 57.441 56.287 0.004 0.000 0.935 173 K CB 0.071 32.575 32.500 0.006 0.000 0.715 173 K HN -0.019 nan 8.250 nan 0.000 0.439 174 V N 0.898 120.811 119.914 -0.002 0.000 2.332 174 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 174 V C 2.296 178.384 176.094 -0.011 0.000 1.055 174 V CA 1.546 63.842 62.300 -0.008 0.000 1.038 174 V CB -0.143 31.670 31.823 -0.016 0.000 0.651 174 V HN 0.173 nan 8.190 nan 0.000 0.450 175 V N 0.107 120.016 119.914 -0.009 0.000 2.427 175 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 175 V C 2.513 178.605 176.094 -0.004 0.000 1.051 175 V CA 1.986 64.281 62.300 -0.008 0.000 1.048 175 V CB -0.866 30.953 31.823 -0.005 0.000 0.666 175 V HN 0.568 nan 8.190 nan 0.000 0.456 176 A N 0.117 122.936 122.820 -0.000 0.000 2.132 176 A HA 0.207 4.527 4.320 -0.000 0.000 0.213 176 A C 1.363 178.950 177.584 0.005 0.000 1.154 176 A CA 0.414 52.453 52.037 0.003 0.000 0.753 176 A CB -0.280 18.723 19.000 0.004 0.000 0.826 176 A HN 0.625 nan 8.150 nan 0.000 0.469 177 M N -0.946 118.657 119.600 0.005 0.000 2.202 177 M HA 0.452 4.932 4.480 -0.000 0.000 0.316 177 M C 0.364 176.671 176.300 0.012 0.000 1.138 177 M CA -0.206 55.099 55.300 0.009 0.000 1.151 177 M CB 0.404 33.011 32.600 0.012 0.000 1.422 177 M HN 0.068 nan 8.290 nan 0.000 0.471 178 S N 0.365 116.075 115.700 0.016 0.000 2.537 178 S HA -0.024 4.445 4.470 -0.000 0.000 0.286 178 S C 0.935 175.551 174.600 0.027 0.000 1.299 178 S CA 0.051 58.262 58.200 0.019 0.000 1.067 178 S CB 0.373 63.584 63.200 0.019 0.000 0.864 178 S HN 0.955 nan 8.310 nan 0.000 0.494 179 E N 2.430 122.647 120.200 0.028 0.000 2.153 179 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 179 E C 1.009 177.652 176.600 0.071 0.000 0.988 179 E CA 1.680 58.105 56.400 0.041 0.000 0.811 179 E CB -0.146 29.575 29.700 0.035 0.000 0.746 179 E HN 0.937 nan 8.360 nan 0.000 0.466 180 D N -0.087 120.346 120.400 0.056 0.000 2.378 180 D HA -0.131 4.509 4.640 -0.000 0.000 0.227 180 D C 0.798 177.132 176.300 0.057 0.000 1.012 180 D CA 0.568 54.603 54.000 0.058 0.000 0.905 180 D CB -0.196 40.626 40.800 0.037 0.000 0.895 180 D HN 0.343 nan 8.370 nan 0.000 0.532 181 E N -0.336 119.899 120.200 0.057 0.000 2.474 181 E HA 0.186 4.536 4.350 -0.000 0.000 0.195 181 E C 1.750 178.396 176.600 0.078 0.000 1.039 181 E CA -0.240 56.192 56.400 0.053 0.000 0.881 181 E CB 0.349 30.070 29.700 0.036 0.000 0.970 181 E HN 0.277 nan 8.360 nan 0.000 0.486 182 L N 0.435 121.732 121.223 0.123 0.000 2.240 182 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 182 L C 2.326 179.358 176.870 0.270 0.000 1.106 182 L CA 0.506 55.440 54.840 0.157 0.000 0.793 182 L CB -0.043 42.095 42.059 0.131 0.000 0.927 182 L HN 0.282 nan 8.230 nan 0.000 0.446 183 M N -0.379 119.391 119.600 0.284 0.000 2.132 183 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 183 M C 2.107 178.452 176.300 0.075 0.000 1.065 183 M CA 2.035 57.415 55.300 0.134 0.000 1.122 183 M CB -0.617 31.902 32.600 -0.134 0.000 1.365 183 M HN -0.029 nan 8.290 nan 0.000 0.411 184 T N 0.100 114.686 114.554 0.052 0.000 2.720 184 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 184 T C 1.653 176.380 174.700 0.044 0.000 1.037 184 T CA 1.815 63.936 62.100 0.035 0.000 1.144 184 T CB -0.310 68.573 68.868 0.024 0.000 0.864 184 T HN 0.494 nan 8.240 nan 0.000 0.444 185 E N 1.377 121.612 120.200 0.059 0.000 2.051 185 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 185 E C 2.256 178.891 176.600 0.058 0.000 0.991 185 E CA 1.394 57.824 56.400 0.050 0.000 0.799 185 E CB -0.583 29.145 29.700 0.047 0.000 0.748 185 E HN 0.420 nan 8.360 nan 0.000 0.449 186 A N 1.037 123.916 122.820 0.099 0.000 1.883 186 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 186 A C 2.203 179.827 177.584 0.066 0.000 1.186 186 A CA 2.061 54.161 52.037 0.105 0.000 0.624 186 A CB -0.689 18.444 19.000 0.221 0.000 0.822 186 A HN 0.267 nan 8.150 nan 0.000 0.444 187 K N -0.581 119.853 120.400 0.056 0.000 2.032 187 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 187 K C 1.785 178.398 176.600 0.021 0.000 1.048 187 K CA 1.714 58.018 56.287 0.029 0.000 0.927 187 K CB -0.254 32.255 32.500 0.016 0.000 0.712 187 K HN 0.453 nan 8.250 nan 0.000 0.441 188 N N 0.907 119.620 118.700 0.022 0.000 2.166 188 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 188 N C 1.794 177.312 175.510 0.012 0.000 1.019 188 N CA 1.063 54.122 53.050 0.015 0.000 0.856 188 N CB -0.162 38.334 38.487 0.015 0.000 0.993 188 N HN 0.240 nan 8.380 nan 0.000 0.426 189 L N -0.389 120.843 121.223 0.016 0.000 2.418 189 L HA 0.105 4.445 4.340 -0.000 0.000 0.218 189 L C 1.060 177.933 176.870 0.004 0.000 1.125 189 L CA 0.356 55.201 54.840 0.009 0.000 0.835 189 L CB -0.430 41.635 42.059 0.010 0.000 0.953 189 L HN 0.206 nan 8.230 nan 0.000 0.454 190 G N 0.795 109.601 108.800 0.011 0.000 2.246 190 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 190 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 190 G C 0.205 175.110 174.900 0.008 0.000 1.055 190 G CA 0.214 45.319 45.100 0.008 0.000 0.851 190 G HN 0.501 nan 8.290 nan 0.000 0.500 191 A N 0.135 122.967 122.820 0.020 0.000 2.290 191 A HA 0.794 5.114 4.320 -0.000 0.000 0.310 191 A C -1.719 175.890 177.584 0.041 0.000 1.202 191 A CA -1.567 50.480 52.037 0.017 0.000 0.837 191 A CB 0.918 19.925 19.000 0.012 0.000 1.139 191 A HN 0.139 nan 8.150 nan 0.000 0.509 192 P HA -0.043 nan 4.420 nan 0.000 0.260 192 P C 0.233 177.581 177.300 0.080 0.000 1.185 192 P CA 0.387 63.520 63.100 0.054 0.000 0.763 192 P CB 0.123 31.839 31.700 0.026 0.000 0.776 193 Y N 4.759 125.057 120.300 -0.003 0.000 2.165 193 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 193 Y C 1.890 177.790 175.900 0.000 0.000 1.155 193 Y CA 1.847 59.946 58.100 -0.001 0.000 1.164 193 Y CB -0.094 38.365 38.460 -0.000 0.000 0.978 193 Y HN 0.334 nan 8.280 nan 0.000 0.513 194 E N 0.207 120.414 120.200 0.012 0.000 2.150 194 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 194 E C 2.348 178.879 176.600 -0.116 0.000 0.985 194 E CA 1.098 57.454 56.400 -0.073 0.000 0.814 194 E CB -0.416 29.302 29.700 0.030 0.000 0.752 194 E HN 0.552 nan 8.360 nan 0.000 0.466 195 L N 0.293 121.470 121.223 -0.077 0.000 2.093 195 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 195 L C 2.507 179.316 176.870 -0.102 0.000 1.085 195 L CA 0.601 55.401 54.840 -0.068 0.000 0.755 195 L CB -0.244 41.794 42.059 -0.036 0.000 0.904 195 L HN 0.123 nan 8.230 nan 0.000 0.435 196 L N -0.910 120.225 121.223 -0.145 0.000 2.093 196 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 196 L C 2.526 179.271 176.870 -0.208 0.000 1.085 196 L CA 0.741 55.487 54.840 -0.156 0.000 0.755 196 L CB -0.319 41.647 42.059 -0.155 0.000 0.904 196 L HN 0.273 nan 8.230 nan 0.000 0.435 197 L N -0.057 120.960 121.223 -0.344 0.000 2.046 197 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 197 L C 2.518 179.295 176.870 -0.154 0.000 1.077 197 L CA 1.760 56.416 54.840 -0.306 0.000 0.747 197 L CB -0.556 41.252 42.059 -0.418 0.000 0.896 197 L HN 0.201 nan 8.230 nan 0.000 0.432 198 Q N -0.456 119.269 119.800 -0.124 0.000 2.119 198 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 198 Q C 2.115 178.083 176.000 -0.053 0.000 0.972 198 Q CA 1.794 57.555 55.803 -0.069 0.000 0.847 198 Q CB -0.284 28.424 28.738 -0.050 0.000 0.903 198 Q HN 0.627 nan 8.270 nan 0.000 0.433 199 I N 0.215 120.750 120.570 -0.060 0.000 2.163 199 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 199 I C 2.349 178.443 176.117 -0.039 0.000 1.085 199 I CA 1.600 62.876 61.300 -0.041 0.000 1.347 199 I CB -0.368 37.607 38.000 -0.040 0.000 1.044 199 I HN 0.222 nan 8.210 nan 0.000 0.408 200 K N 1.474 121.842 120.400 -0.054 0.000 2.044 200 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 200 K C 2.096 178.678 176.600 -0.031 0.000 1.049 200 K CA 1.747 58.009 56.287 -0.042 0.000 0.927 200 K CB -0.009 32.458 32.500 -0.055 0.000 0.713 200 K HN 0.199 nan 8.250 nan 0.000 0.443 201 K N 0.023 120.401 120.400 -0.036 0.000 2.057 201 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 201 K C 1.604 178.195 176.600 -0.015 0.000 1.050 201 K CA 1.587 57.860 56.287 -0.023 0.000 0.935 201 K CB -0.007 32.477 32.500 -0.025 0.000 0.715 201 K HN 0.234 nan 8.250 nan 0.000 0.439 202 D N -0.664 119.726 120.400 -0.015 0.000 2.323 202 D HA 0.000 4.640 4.640 -0.000 0.000 0.209 202 D C 1.111 177.409 176.300 -0.004 0.000 0.973 202 D CA 0.986 54.981 54.000 -0.007 0.000 0.874 202 D CB 0.242 41.038 40.800 -0.006 0.000 0.930 202 D HN 0.397 nan 8.370 nan 0.000 0.521 203 G N 1.260 110.056 108.800 -0.007 0.000 2.153 203 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 203 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 203 G C 0.210 175.109 174.900 -0.001 0.000 0.994 203 G CA 0.972 46.069 45.100 -0.004 0.000 0.698 203 G HN 0.557 nan 8.290 nan 0.000 0.521 204 K N -1.651 118.748 120.400 -0.002 0.000 2.658 204 K HA 0.663 4.983 4.320 -0.000 0.000 0.293 204 K C -0.232 176.369 176.600 0.002 0.000 1.026 204 K CA -1.420 54.869 56.287 0.003 0.000 0.871 204 K CB 0.747 33.253 32.500 0.009 0.000 1.524 204 K HN 0.106 nan 8.250 nan 0.000 0.400 205 L N 1.676 122.904 121.223 0.008 0.000 2.483 205 L HA 0.131 4.471 4.340 -0.000 0.000 0.276 205 L C -1.209 175.669 176.870 0.015 0.000 1.213 205 L CA -1.336 53.511 54.840 0.010 0.000 0.843 205 L CB 0.362 42.433 42.059 0.020 0.000 1.107 205 L HN 0.693 nan 8.230 nan 0.000 0.487 206 P HA 0.018 nan 4.420 nan 0.000 0.249 206 P C -0.354 176.964 177.300 0.029 0.000 1.229 206 P CA 0.464 63.574 63.100 0.018 0.000 0.788 206 P CB 0.189 31.895 31.700 0.011 0.000 1.072 207 V N -3.004 116.931 119.914 0.036 0.000 3.078 207 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 207 V C 0.141 176.272 176.094 0.062 0.000 1.138 207 V CA -1.557 60.772 62.300 0.048 0.000 1.007 207 V CB 1.746 33.596 31.823 0.046 0.000 1.045 207 V HN -0.112 nan 8.190 nan 0.000 0.432 208 V N 0.306 120.267 119.914 0.078 0.000 2.963 208 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 208 V C 0.049 176.239 176.094 0.160 0.000 1.077 208 V CA 0.110 62.491 62.300 0.135 0.000 1.124 208 V CB 0.867 32.813 31.823 0.205 0.000 0.987 208 V HN 1.192 nan 8.190 nan 0.000 0.487 209 N N 2.254 121.093 118.700 0.231 0.000 2.504 209 N HA 0.450 5.190 4.740 -0.000 0.000 0.280 209 N C -1.715 174.012 175.510 0.361 0.000 1.052 209 N CA -0.581 52.609 53.050 0.233 0.000 0.887 209 N CB 1.018 39.580 38.487 0.124 0.000 1.323 209 N HN 0.602 nan 8.380 nan 0.000 0.509 210 F N 1.715 121.721 119.950 0.094 0.000 2.399 210 F HA 0.556 5.083 4.527 -0.000 0.000 0.328 210 F C 0.972 176.855 175.800 0.137 0.000 1.084 210 F CA -0.868 57.199 58.000 0.110 0.000 1.053 210 F CB 1.401 40.519 39.000 0.197 0.000 1.209 210 F HN 0.388 nan 8.300 nan 0.000 0.502 211 A N 1.562 124.502 122.820 0.200 0.000 2.371 211 A HA 0.777 5.097 4.320 -0.000 0.000 0.257 211 A C -0.651 177.094 177.584 0.269 0.000 1.089 211 A CA 0.208 52.340 52.037 0.159 0.000 0.794 211 A CB 0.034 19.055 19.000 0.035 0.000 1.029 211 A HN 1.151 nan 8.150 nan 0.000 0.488 212 A N 0.495 123.426 122.820 0.184 0.000 2.555 212 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 212 A C 0.053 177.681 177.584 0.074 0.000 1.060 212 A CA 0.233 52.362 52.037 0.152 0.000 0.710 212 A CB 0.551 19.578 19.000 0.045 0.000 1.282 212 A HN 2.806 nan 8.150 nan 0.000 0.399 213 G N 0.243 109.078 108.800 0.058 0.000 2.860 213 G HA2 0.539 4.499 3.960 -0.000 0.000 0.547 213 G HA3 0.539 4.499 3.960 -0.000 0.000 0.547 213 G C 1.232 176.148 174.900 0.027 0.000 1.103 213 G CA 1.003 46.124 45.100 0.036 0.000 1.126 213 G HN 3.011 nan 8.290 nan 0.000 0.490 214 G N -1.136 107.682 108.800 0.030 0.000 2.184 214 G HA2 0.037 3.997 3.960 -0.000 0.000 0.206 214 G HA3 0.037 3.997 3.960 -0.000 0.000 0.206 214 G C 0.507 175.422 174.900 0.026 0.000 0.995 214 G CA 0.262 45.375 45.100 0.022 0.000 0.651 214 G HN 1.874 nan 8.290 nan 0.000 0.511 215 V N 1.546 121.479 119.914 0.031 0.000 2.403 215 V HA 0.496 4.615 4.120 -0.000 0.000 0.265 215 V C 1.387 177.503 176.094 0.037 0.000 1.034 215 V CA 1.167 63.484 62.300 0.027 0.000 1.036 215 V CB 0.633 32.469 31.823 0.021 0.000 1.032 215 V HN 0.825 nan 8.190 nan 0.000 0.478 216 A N 4.351 127.206 122.820 0.058 0.000 2.108 216 A HA 0.327 4.647 4.320 -0.000 0.000 0.206 216 A C 1.124 178.814 177.584 0.177 0.000 1.212 216 A CA 0.826 52.927 52.037 0.107 0.000 0.843 216 A CB 0.336 19.390 19.000 0.090 0.000 0.902 216 A HN 0.739 nan 8.150 nan 0.000 0.477 217 T N -5.161 109.472 114.554 0.130 0.000 2.916 217 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 217 T C -2.547 172.229 174.700 0.126 0.000 1.064 217 T CA -1.636 60.563 62.100 0.166 0.000 1.011 217 T CB 1.755 70.686 68.868 0.104 0.000 1.152 217 T HN -0.157 nan 8.240 nan 0.000 0.510 218 P HA -0.064 nan 4.420 nan 0.000 0.216 218 P C 1.680 179.034 177.300 0.091 0.000 1.153 218 P CA 1.831 64.996 63.100 0.108 0.000 0.858 218 P CB -0.265 31.507 31.700 0.120 0.000 0.789 219 A N -0.258 122.616 122.820 0.090 0.000 1.933 219 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 219 A C 1.964 179.588 177.584 0.066 0.000 1.175 219 A CA 2.067 54.157 52.037 0.087 0.000 0.628 219 A CB -1.399 17.644 19.000 0.072 0.000 0.814 219 A HN 0.106 nan 8.150 nan 0.000 0.444 220 D N 0.248 120.678 120.400 0.051 0.000 2.097 220 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 220 D C 2.252 178.558 176.300 0.010 0.000 0.989 220 D CA 1.615 55.632 54.000 0.028 0.000 0.827 220 D CB -0.518 40.299 40.800 0.029 0.000 0.966 220 D HN 0.431 nan 8.370 nan 0.000 0.456 221 A N 1.102 123.929 122.820 0.012 0.000 1.877 221 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 221 A C 2.329 179.896 177.584 -0.029 0.000 1.186 221 A CA 2.355 54.380 52.037 -0.019 0.000 0.620 221 A CB -0.767 18.222 19.000 -0.018 0.000 0.822 221 A HN 0.243 nan 8.150 nan 0.000 0.443 222 A N -0.555 122.286 122.820 0.035 0.000 1.930 222 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 222 A C 2.123 179.722 177.584 0.025 0.000 1.175 222 A CA 1.672 53.763 52.037 0.090 0.000 0.627 222 A CB -0.620 18.495 19.000 0.193 0.000 0.815 222 A HN 0.745 nan 8.150 nan 0.000 0.443 223 L N -0.881 120.358 121.223 0.027 0.000 2.012 223 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 223 L C 2.264 179.091 176.870 -0.072 0.000 1.073 223 L CA 2.166 57.006 54.840 0.001 0.000 0.748 223 L CB -0.491 41.572 42.059 0.007 0.000 0.891 223 L HN 0.288 nan 8.230 nan 0.000 0.431 224 M N -1.305 118.238 119.600 -0.095 0.000 2.159 224 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 224 M C 2.161 178.324 176.300 -0.228 0.000 1.063 224 M CA 1.507 56.733 55.300 -0.125 0.000 1.110 224 M CB -1.136 31.404 32.600 -0.100 0.000 1.374 224 M HN 0.308 nan 8.290 nan 0.000 0.411 225 M N -0.458 118.924 119.600 -0.364 0.000 2.132 225 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 225 M C 2.167 178.016 176.300 -0.753 0.000 1.065 225 M CA 1.598 56.469 55.300 -0.716 0.000 1.122 225 M CB -1.561 30.324 32.600 -1.191 0.000 1.365 225 M HN 0.297 nan 8.290 nan 0.000 0.411 226 Q N 0.734 120.240 119.800 -0.490 0.000 2.170 226 Q HA -0.061 4.279 4.340 -0.000 0.000 0.203 226 Q C 1.738 177.674 176.000 -0.106 0.000 0.976 226 Q CA 1.309 57.012 55.803 -0.167 0.000 0.858 226 Q CB -0.296 28.465 28.738 0.039 0.000 0.907 226 Q HN 0.556 nan 8.270 nan 0.000 0.433 227 L N -1.280 119.872 121.223 -0.117 0.000 2.610 227 L HA 0.176 4.516 4.340 -0.000 0.000 0.232 227 L C 1.130 177.951 176.870 -0.082 0.000 1.149 227 L CA 0.534 55.330 54.840 -0.074 0.000 0.872 227 L CB -0.176 41.849 42.059 -0.057 0.000 0.992 227 L HN 0.558 nan 8.230 nan 0.000 0.447 228 G N -0.561 108.159 108.800 -0.134 0.000 2.163 228 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.213 228 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.213 228 G C 0.397 175.226 174.900 -0.119 0.000 0.991 228 G CA -0.171 44.864 45.100 -0.109 0.000 0.653 228 G HN 0.454 nan 8.290 nan 0.000 0.518 229 A N 0.162 122.885 122.820 -0.162 0.000 2.466 229 A HA 0.504 4.824 4.320 -0.000 0.000 0.238 229 A C 1.069 178.517 177.584 -0.227 0.000 1.074 229 A CA 0.861 52.803 52.037 -0.157 0.000 0.774 229 A CB 0.289 19.180 19.000 -0.182 0.000 1.015 229 A HN 0.184 nan 8.150 nan 0.000 0.498 230 D N 0.293 120.570 120.400 -0.204 0.000 2.340 230 D HA 0.322 4.962 4.640 -0.000 0.000 0.220 230 D C 0.807 176.664 176.300 -0.739 0.000 1.039 230 D CA 1.564 55.412 54.000 -0.253 0.000 0.866 230 D CB 0.449 41.282 40.800 0.054 0.000 0.913 230 D HN 0.862 nan 8.370 nan 0.000 0.523 231 G N -0.803 107.294 108.800 -1.172 0.000 2.324 231 G HA2 0.299 4.259 3.960 -0.000 0.000 0.293 231 G HA3 0.299 4.259 3.960 -0.000 0.000 0.293 231 G C -1.936 172.292 174.900 -1.120 0.000 1.297 231 G CA -0.648 43.487 45.100 -1.609 0.000 0.853 231 G HN -0.049 nan 8.290 nan 0.000 0.535 232 V N 0.174 119.698 119.914 -0.650 0.000 2.686 232 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 232 V C -1.065 175.023 176.094 -0.009 0.000 1.065 232 V CA -0.626 61.576 62.300 -0.163 0.000 0.894 232 V CB 1.634 33.371 31.823 -0.143 0.000 1.004 232 V HN 0.606 nan 8.190 nan 0.000 0.424 233 F N 4.340 124.374 119.950 0.140 0.000 2.404 233 F HA 0.672 5.199 4.527 -0.000 0.000 0.345 233 F C 0.353 176.169 175.800 0.027 0.000 1.110 233 F CA -0.455 57.601 58.000 0.093 0.000 1.130 233 F CB 1.779 40.829 39.000 0.082 0.000 1.129 233 F HN 0.392 nan 8.300 nan 0.000 0.500 234 V N 0.514 120.527 119.914 0.165 0.000 2.960 234 V HA 1.016 5.136 4.120 -0.000 0.000 0.315 234 V C -0.054 176.092 176.094 0.087 0.000 1.087 234 V CA -0.641 61.701 62.300 0.071 0.000 0.982 234 V CB 1.188 32.981 31.823 -0.050 0.000 1.039 234 V HN 0.809 nan 8.190 nan 0.000 0.437 235 G N 0.777 109.613 108.800 0.060 0.000 2.702 235 G HA2 0.450 4.410 3.960 -0.000 0.000 0.254 235 G HA3 0.450 4.410 3.960 -0.000 0.000 0.254 235 G C 0.585 175.544 174.900 0.098 0.000 1.380 235 G CA 0.102 45.252 45.100 0.083 0.000 1.042 235 G HN 0.881 nan 8.290 nan 0.000 0.557 236 S N -0.418 115.359 115.700 0.128 0.000 2.481 236 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 236 S C 2.430 177.145 174.600 0.192 0.000 0.996 236 S CA 0.928 59.250 58.200 0.202 0.000 0.942 236 S CB -0.240 63.053 63.200 0.154 0.000 0.768 236 S HN 0.811 nan 8.310 nan 0.000 0.520 237 G N 2.359 111.236 108.800 0.129 0.000 2.517 237 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.222 237 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.222 237 G C 1.237 176.245 174.900 0.179 0.000 1.109 237 G CA 0.684 45.875 45.100 0.151 0.000 0.746 237 G HN 0.510 nan 8.290 nan 0.000 0.576 238 I N -0.411 120.150 120.570 -0.015 0.000 2.151 238 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 238 I C 1.930 177.926 176.117 -0.202 0.000 1.080 238 I CA 1.285 62.422 61.300 -0.272 0.000 1.339 238 I CB -0.280 37.330 38.000 -0.650 0.000 1.039 238 I HN 0.129 nan 8.210 nan 0.000 0.409 239 F N 0.388 120.401 119.950 0.106 0.000 2.732 239 F HA 0.020 4.547 4.527 -0.000 0.000 0.303 239 F C 2.097 177.949 175.800 0.087 0.000 1.110 239 F CA 0.157 58.210 58.000 0.088 0.000 1.355 239 F CB -0.353 38.678 39.000 0.052 0.000 1.081 239 F HN -0.262 nan 8.300 nan 0.000 0.565 240 K N -0.337 120.189 120.400 0.210 0.000 2.426 240 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 240 K C 1.071 177.731 176.600 0.100 0.000 1.028 240 K CA 0.477 56.850 56.287 0.143 0.000 1.047 240 K CB -0.449 32.124 32.500 0.122 0.000 0.821 240 K HN 0.381 nan 8.250 nan 0.000 0.513 241 S N 0.992 116.758 115.700 0.110 0.000 2.614 241 S HA 0.137 4.607 4.470 -0.000 0.000 0.265 241 S C 0.455 175.075 174.600 0.032 0.000 1.303 241 S CA -0.527 57.690 58.200 0.029 0.000 1.000 241 S CB 0.868 64.081 63.200 0.022 0.000 0.935 241 S HN 0.162 nan 8.310 nan 0.000 0.551 242 D N 0.563 120.959 120.400 -0.006 0.000 2.310 242 D HA 0.004 4.644 4.640 -0.000 0.000 0.212 242 D C 0.195 176.509 176.300 0.022 0.000 0.965 242 D CA 1.193 55.198 54.000 0.008 0.000 0.879 242 D CB -0.315 40.477 40.800 -0.012 0.000 0.921 242 D HN 0.575 nan 8.370 nan 0.000 0.510 243 N N -0.875 117.838 118.700 0.022 0.000 2.722 243 N HA 0.135 4.875 4.740 -0.000 0.000 0.242 243 N C -2.315 173.228 175.510 0.054 0.000 1.398 243 N CA -1.470 51.602 53.050 0.036 0.000 0.755 243 N CB 1.351 39.849 38.487 0.018 0.000 1.268 243 N HN -0.260 nan 8.380 nan 0.000 0.522 244 P HA -0.111 nan 4.420 nan 0.000 0.216 244 P C 1.098 178.357 177.300 -0.069 0.000 1.153 244 P CA 1.430 64.498 63.100 -0.053 0.000 0.858 244 P CB 0.369 32.035 31.700 -0.057 0.000 0.789 245 A N -0.274 122.552 122.820 0.009 0.000 1.902 245 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 245 A C 2.290 179.886 177.584 0.019 0.000 1.181 245 A CA 1.940 53.987 52.037 0.016 0.000 0.623 245 A CB -1.150 17.876 19.000 0.043 0.000 0.818 245 A HN 0.138 nan 8.150 nan 0.000 0.443 246 K N -1.820 118.606 120.400 0.044 0.000 2.025 246 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 246 K C 1.851 178.524 176.600 0.121 0.000 1.049 246 K CA 1.384 57.707 56.287 0.060 0.000 0.933 246 K CB -0.313 32.215 32.500 0.047 0.000 0.714 246 K HN 0.346 nan 8.250 nan 0.000 0.438 247 F N 1.672 121.577 119.950 -0.074 0.000 2.134 247 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 247 F C 2.051 177.790 175.800 -0.101 0.000 1.097 247 F CA 1.088 59.036 58.000 -0.087 0.000 1.264 247 F CB -0.919 38.014 39.000 -0.112 0.000 1.001 247 F HN 0.102 nan 8.300 nan 0.000 0.479 248 A N 0.017 122.753 122.820 -0.141 0.000 1.902 248 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 248 A C 2.390 179.904 177.584 -0.116 0.000 1.181 248 A CA 1.879 53.771 52.037 -0.242 0.000 0.623 248 A CB -0.827 18.038 19.000 -0.226 0.000 0.818 248 A HN 0.424 nan 8.150 nan 0.000 0.443 249 K N -0.392 119.986 120.400 -0.037 0.000 2.148 249 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 249 K C 2.123 178.732 176.600 0.016 0.000 1.050 249 K CA 1.020 57.304 56.287 -0.005 0.000 0.942 249 K CB -0.295 32.214 32.500 0.014 0.000 0.724 249 K HN 0.361 nan 8.250 nan 0.000 0.446 250 A N 1.606 124.454 122.820 0.047 0.000 1.902 250 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 250 A C 1.988 179.600 177.584 0.046 0.000 1.181 250 A CA 1.237 53.322 52.037 0.079 0.000 0.623 250 A CB -0.428 18.674 19.000 0.171 0.000 0.818 250 A HN 0.270 nan 8.150 nan 0.000 0.443 251 I N -0.250 120.303 120.570 -0.028 0.000 2.252 251 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 251 I C 2.506 178.594 176.117 -0.048 0.000 1.102 251 I CA 1.056 62.311 61.300 -0.075 0.000 1.385 251 I CB -1.277 36.591 38.000 -0.220 0.000 1.064 251 I HN 0.133 nan 8.210 nan 0.000 0.414 252 V N 0.959 120.845 119.914 -0.047 0.000 2.295 252 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 252 V C 2.569 178.668 176.094 0.007 0.000 1.049 252 V CA 1.651 63.933 62.300 -0.030 0.000 1.024 252 V CB -0.547 31.260 31.823 -0.026 0.000 0.648 252 V HN 0.364 nan 8.190 nan 0.000 0.447 253 E N 0.189 120.417 120.200 0.047 0.000 2.106 253 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 253 E C 2.325 179.007 176.600 0.137 0.000 0.984 253 E CA 1.364 57.841 56.400 0.127 0.000 0.806 253 E CB -0.478 29.294 29.700 0.120 0.000 0.750 253 E HN 0.573 nan 8.360 nan 0.000 0.458 254 A N 0.787 123.660 122.820 0.088 0.000 1.930 254 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 254 A C 2.409 180.056 177.584 0.104 0.000 1.175 254 A CA 1.864 53.960 52.037 0.098 0.000 0.627 254 A CB -0.706 18.344 19.000 0.083 0.000 0.815 254 A HN 0.209 nan 8.150 nan 0.000 0.443 255 T N -0.472 114.112 114.554 0.049 0.000 2.812 255 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 255 T C 2.029 176.783 174.700 0.089 0.000 1.042 255 T CA 1.858 63.974 62.100 0.026 0.000 1.140 255 T CB -0.401 68.429 68.868 -0.063 0.000 0.870 255 T HN 0.535 nan 8.240 nan 0.000 0.445 256 T N 0.969 115.514 114.554 -0.015 0.000 2.701 256 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 256 T C 0.919 175.443 174.700 -0.293 0.000 1.040 256 T CA 0.892 62.890 62.100 -0.169 0.000 1.147 256 T CB -0.231 68.416 68.868 -0.368 0.000 0.865 256 T HN 0.420 nan 8.240 nan 0.000 0.426 257 H N 1.499 120.547 119.070 -0.037 0.000 2.557 257 H HA 0.188 4.744 4.556 -0.000 0.000 0.236 257 H C 0.541 175.767 175.328 -0.170 0.000 1.676 257 H CA -0.508 55.444 56.048 -0.160 0.000 1.197 257 H CB -0.734 28.953 29.762 -0.125 0.000 1.604 257 H HN 0.500 nan 8.280 nan 0.000 0.509 258 F N 0.122 120.034 119.950 -0.063 0.000 2.802 258 F HA 0.067 4.594 4.527 -0.000 0.000 0.300 258 F C 1.441 177.174 175.800 -0.112 0.000 1.168 258 F CA 0.260 58.226 58.000 -0.057 0.000 1.433 258 F CB -0.173 38.798 39.000 -0.048 0.000 1.115 258 F HN 0.020 nan 8.300 nan 0.000 0.582 259 T N -4.208 110.095 114.554 -0.419 0.000 3.084 259 T HA 0.118 4.468 4.350 -0.000 0.000 0.270 259 T C 0.122 174.212 174.700 -1.017 0.000 1.008 259 T CA -0.225 61.466 62.100 -0.682 0.000 0.900 259 T CB -0.350 68.238 68.868 -0.467 0.000 1.084 259 T HN 0.168 nan 8.240 nan 0.000 0.538 260 D N 1.018 121.066 120.400 -0.586 0.000 2.479 260 D HA 0.201 4.841 4.640 -0.000 0.000 0.218 260 D C 0.126 176.238 176.300 -0.314 0.000 1.131 260 D CA -0.882 52.873 54.000 -0.409 0.000 0.916 260 D CB 0.093 40.770 40.800 -0.204 0.000 1.022 260 D HN 0.222 nan 8.370 nan 0.000 0.515 261 Y N 2.238 122.540 120.300 0.003 0.000 2.314 261 Y HA -0.016 4.533 4.550 -0.000 0.000 0.293 261 Y C 2.231 178.133 175.900 0.003 0.000 1.129 261 Y CA 0.637 58.743 58.100 0.011 0.000 1.201 261 Y CB -0.181 38.286 38.460 0.011 0.000 0.999 261 Y HN 0.264 nan 8.280 nan 0.000 0.541 262 K N -0.079 120.380 120.400 0.098 0.000 2.032 262 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 262 K C 2.018 178.629 176.600 0.019 0.000 1.048 262 K CA 1.588 57.902 56.287 0.046 0.000 0.927 262 K CB -0.606 31.902 32.500 0.014 0.000 0.712 262 K HN 0.161 nan 8.250 nan 0.000 0.441 263 L N 1.560 122.775 121.223 -0.015 0.000 1.989 263 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 263 L C 1.940 178.820 176.870 0.018 0.000 1.071 263 L CA 1.653 56.479 54.840 -0.023 0.000 0.749 263 L CB -0.301 41.716 42.059 -0.069 0.000 0.890 263 L HN 0.163 nan 8.230 nan 0.000 0.431 264 I N -0.437 120.161 120.570 0.047 0.000 2.286 264 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 264 I C 2.612 178.775 176.117 0.076 0.000 1.115 264 I CA 1.069 62.419 61.300 0.082 0.000 1.392 264 I CB -0.683 37.400 38.000 0.137 0.000 1.065 264 I HN 0.399 nan 8.210 nan 0.000 0.418 265 A N 0.658 123.523 122.820 0.075 0.000 1.873 265 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 265 A C 2.257 179.859 177.584 0.031 0.000 1.193 265 A CA 1.845 53.912 52.037 0.051 0.000 0.629 265 A CB -0.520 18.508 19.000 0.047 0.000 0.826 265 A HN 0.350 nan 8.150 nan 0.000 0.447 266 E N 0.096 120.310 120.200 0.024 0.000 2.051 266 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 266 E C 2.080 178.690 176.600 0.017 0.000 0.991 266 E CA 1.155 57.562 56.400 0.013 0.000 0.799 266 E CB -0.592 29.110 29.700 0.003 0.000 0.748 266 E HN 0.696 nan 8.360 nan 0.000 0.449 267 L N 0.869 122.110 121.223 0.029 0.000 2.191 267 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 267 L C 2.213 179.108 176.870 0.042 0.000 1.103 267 L CA 0.892 55.758 54.840 0.042 0.000 0.769 267 L CB -0.308 41.788 42.059 0.062 0.000 0.908 267 L HN -0.017 nan 8.230 nan 0.000 0.438 268 S N -1.033 114.689 115.700 0.036 0.000 2.522 268 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 268 S C 0.701 175.296 174.600 -0.008 0.000 0.986 268 S CA 0.414 58.629 58.200 0.025 0.000 0.929 268 S CB -0.108 63.112 63.200 0.032 0.000 0.769 268 S HN 0.329 nan 8.310 nan 0.000 0.529 269 K N 2.082 122.476 120.400 -0.010 0.000 2.295 269 K HA 0.113 4.433 4.320 -0.000 0.000 0.270 269 K C -0.123 176.448 176.600 -0.048 0.000 1.011 269 K CA -0.111 56.162 56.287 -0.024 0.000 0.953 269 K CB 0.294 32.786 32.500 -0.014 0.000 0.956 269 K HN 0.070 nan 8.250 nan 0.000 0.477 270 E N 1.268 121.435 120.200 -0.055 0.000 2.240 270 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 270 E C -0.590 175.933 176.600 -0.129 0.000 1.385 270 E CA 0.728 57.084 56.400 -0.074 0.000 0.686 270 E CB -1.611 28.053 29.700 -0.060 0.000 1.125 270 E HN 0.444 nan 8.360 nan 0.000 0.359 271 L N 0.000 121.136 121.223 -0.144 0.000 2.949 271 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 271 L CA 0.000 54.695 54.840 -0.241 0.000 0.813 271 L CB 0.000 41.914 42.059 -0.242 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502