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 3b4u_1_B DATA FIRST_RESID 3 DATA SEQUENCE QKFGLSAALT TPFKTDGTVD IDAMIAHARR CLSNGCDSVT LFGTTGEGCS DATA SEQUENCE VGSRERQAIL SSFIAAGIAP SRIVTGVLVD SIEDAADQSA EALNAGARNI DATA SEQUENCE LLAPPSYFKN VSDDGLFAWF SAVFSKIGKD ARDILVYNIP SVTMVTLSVE DATA SEQUENCE LVGRLKAAFP GIVTGVKDSS GNWSHTERLL KEHGDLAILI GDERDLARGV DATA SEQUENCE RLGGQGAISG VANFLTQEVR AMAVDGKDDP RIVDLVVELL KFPVTPAVKV DATA SEQUENCE LVSHTTGETI WSDVRAPLVA ISPEDRRQIE GAFDALFR 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.013 176.000 0.022 0.000 1.003 3 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 3 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 4 K N 0.101 120.519 120.400 0.031 0.000 2.336 4 K HA 0.063 4.383 4.320 -0.000 0.000 0.262 4 K C 0.850 177.499 176.600 0.082 0.000 0.992 4 K CA 0.137 56.465 56.287 0.069 0.000 0.927 4 K CB 0.294 32.836 32.500 0.069 0.000 0.956 4 K HN -0.048 nan 8.250 nan 0.000 0.495 5 F N 1.099 121.045 119.950 -0.006 0.000 2.095 5 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 5 F C 1.314 177.105 175.800 -0.014 0.000 1.104 5 F CA 2.596 60.589 58.000 -0.012 0.000 1.232 5 F CB -0.375 38.618 39.000 -0.011 0.000 0.987 5 F HN 1.138 nan 8.300 nan 0.000 0.475 6 G N 0.214 109.094 108.800 0.133 0.000 2.488 6 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.237 6 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.237 6 G C -1.263 173.686 174.900 0.082 0.000 1.209 6 G CA -0.207 44.907 45.100 0.024 0.000 0.929 6 G HN 0.649 nan 8.290 nan 0.000 0.578 7 L N 0.888 122.090 121.223 -0.034 0.000 2.296 7 L HA 0.801 5.141 4.340 -0.000 0.000 0.286 7 L C 0.368 177.196 176.870 -0.071 0.000 1.023 7 L CA 0.161 55.002 54.840 0.003 0.000 0.812 7 L CB 1.633 43.678 42.059 -0.023 0.000 1.223 7 L HN 1.048 nan 8.230 nan 0.000 0.421 8 S N 3.875 119.599 115.700 0.040 0.000 2.482 8 S HA 0.854 5.324 4.470 -0.000 0.000 0.303 8 S C -0.331 174.271 174.600 0.004 0.000 1.091 8 S CA -0.413 57.785 58.200 -0.003 0.000 1.057 8 S CB 1.172 64.449 63.200 0.128 0.000 1.031 8 S HN 0.990 nan 8.310 nan 0.000 0.485 9 A N 3.361 126.152 122.820 -0.049 0.000 2.450 9 A HA 0.603 4.923 4.320 -0.000 0.000 0.255 9 A C 0.588 178.156 177.584 -0.028 0.000 1.096 9 A CA -0.063 51.940 52.037 -0.056 0.000 0.778 9 A CB -0.035 18.902 19.000 -0.104 0.000 1.031 9 A HN 1.249 nan 8.150 nan 0.000 0.494 10 A N 3.314 126.130 122.820 -0.007 0.000 2.915 10 A HA 0.449 4.769 4.320 -0.000 0.000 0.292 10 A C 0.124 177.723 177.584 0.024 0.000 1.632 10 A CA -0.287 51.756 52.037 0.010 0.000 1.337 10 A CB -0.848 18.174 19.000 0.037 0.000 1.111 10 A HN 0.950 nan 8.150 nan 0.000 0.569 11 L N 3.112 124.336 121.223 0.002 0.000 2.455 11 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 11 L C 1.187 178.120 176.870 0.104 0.000 1.174 11 L CA 0.682 55.553 54.840 0.052 0.000 0.869 11 L CB 0.606 42.678 42.059 0.022 0.000 1.130 11 L HN 0.701 nan 8.230 nan 0.000 0.474 12 T N 0.792 115.435 114.554 0.147 0.000 2.898 12 T HA 0.278 4.628 4.350 -0.000 0.000 0.301 12 T C 0.196 175.066 174.700 0.284 0.000 1.049 12 T CA -0.692 61.504 62.100 0.161 0.000 1.095 12 T CB 0.382 69.263 68.868 0.021 0.000 0.976 12 T HN 0.660 nan 8.240 nan 0.000 0.539 13 T N 4.944 119.602 114.554 0.174 0.000 2.772 13 T HA 0.486 4.836 4.350 -0.000 0.000 0.288 13 T C -2.527 171.904 174.700 -0.448 0.000 0.994 13 T CA -1.122 60.940 62.100 -0.064 0.000 0.951 13 T CB 1.278 70.070 68.868 -0.128 0.000 0.933 13 T HN 0.549 nan 8.240 nan 0.000 0.447 14 P HA 0.517 nan 4.420 nan 0.000 0.290 14 P C -1.239 175.571 177.300 -0.816 0.000 1.276 14 P CA -0.664 61.937 63.100 -0.830 0.000 0.808 14 P CB 0.669 31.654 31.700 -1.192 0.000 0.966 15 F N 1.192 121.046 119.950 -0.160 0.000 2.495 15 F HA 0.448 4.975 4.527 -0.000 0.000 0.327 15 F C 1.232 176.960 175.800 -0.121 0.000 1.103 15 F CA -0.853 57.092 58.000 -0.093 0.000 0.949 15 F CB 1.589 40.566 39.000 -0.039 0.000 1.142 15 F HN 0.040 nan 8.300 nan 0.000 0.457 16 K N 0.505 120.960 120.400 0.093 0.000 2.149 16 K HA 0.191 4.510 4.320 -0.000 0.000 0.245 16 K C 0.971 177.595 176.600 0.040 0.000 1.024 16 K CA -0.187 56.114 56.287 0.022 0.000 0.899 16 K CB 0.486 32.994 32.500 0.012 0.000 1.038 16 K HN 0.649 nan 8.250 nan 0.000 0.496 17 T N 1.259 115.818 114.554 0.007 0.000 2.759 17 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 17 T C 1.224 175.926 174.700 0.003 0.000 1.042 17 T CA 1.926 64.028 62.100 0.004 0.000 1.140 17 T CB -0.347 68.517 68.868 -0.007 0.000 0.864 17 T HN 0.741 nan 8.240 nan 0.000 0.455 18 D N 0.593 120.997 120.400 0.006 0.000 2.378 18 D HA 0.125 4.765 4.640 -0.000 0.000 0.227 18 D C 1.572 177.872 176.300 0.000 0.000 1.012 18 D CA 0.918 54.919 54.000 0.001 0.000 0.905 18 D CB -0.693 40.109 40.800 0.003 0.000 0.895 18 D HN 0.500 nan 8.370 nan 0.000 0.532 19 G N -0.185 108.624 108.800 0.014 0.000 2.234 19 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.235 19 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.235 19 G C 0.570 175.508 174.900 0.064 0.000 0.997 19 G CA 0.499 45.589 45.100 -0.017 0.000 0.623 19 G HN 0.819 nan 8.290 nan 0.000 0.514 20 T N -0.802 113.809 114.554 0.095 0.000 2.860 20 T HA 0.568 4.918 4.350 -0.000 0.000 0.299 20 T C 0.670 175.509 174.700 0.232 0.000 1.045 20 T CA -0.040 62.142 62.100 0.137 0.000 1.071 20 T CB 2.062 70.976 68.868 0.076 0.000 0.985 20 T HN 0.866 nan 8.240 nan 0.000 0.537 21 V N 2.411 122.460 119.914 0.225 0.000 2.572 21 V HA 0.109 4.229 4.120 -0.000 0.000 0.291 21 V C 0.874 176.988 176.094 0.033 0.000 1.039 21 V CA -0.237 62.145 62.300 0.138 0.000 1.055 21 V CB 0.724 32.633 31.823 0.143 0.000 0.969 21 V HN 0.965 nan 8.190 nan 0.000 0.482 22 D N 4.093 124.453 120.400 -0.066 0.000 2.470 22 D HA 0.071 4.711 4.640 -0.000 0.000 0.226 22 D C 0.786 177.047 176.300 -0.064 0.000 1.196 22 D CA -0.262 53.684 54.000 -0.089 0.000 0.979 22 D CB 0.753 41.444 40.800 -0.181 0.000 1.059 22 D HN 0.460 nan 8.370 nan 0.000 0.515 23 I N 3.006 123.572 120.570 -0.007 0.000 2.315 23 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 23 I C 1.330 177.430 176.117 -0.028 0.000 1.117 23 I CA 1.366 62.681 61.300 0.025 0.000 1.404 23 I CB 0.100 38.133 38.000 0.055 0.000 1.071 23 I HN 0.203 nan 8.210 nan 0.000 0.419 24 D N 0.829 121.203 120.400 -0.044 0.000 2.117 24 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 24 D C 2.264 178.535 176.300 -0.048 0.000 0.987 24 D CA 1.561 55.526 54.000 -0.058 0.000 0.829 24 D CB -0.406 40.366 40.800 -0.046 0.000 0.961 24 D HN 0.458 nan 8.370 nan 0.000 0.460 25 A N 0.723 123.510 122.820 -0.056 0.000 1.933 25 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 25 A C 2.179 179.816 177.584 0.089 0.000 1.175 25 A CA 1.370 53.386 52.037 -0.035 0.000 0.628 25 A CB -0.564 18.311 19.000 -0.210 0.000 0.814 25 A HN 0.208 nan 8.150 nan 0.000 0.444 26 M N -0.639 118.999 119.600 0.063 0.000 2.132 26 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 26 M C 1.915 178.312 176.300 0.162 0.000 1.065 26 M CA 1.709 57.147 55.300 0.230 0.000 1.122 26 M CB -0.256 32.481 32.600 0.228 0.000 1.365 26 M HN 0.424 nan 8.290 nan 0.000 0.411 27 I N 0.191 120.678 120.570 -0.138 0.000 2.252 27 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 27 I C 2.589 178.614 176.117 -0.154 0.000 1.102 27 I CA 1.175 62.213 61.300 -0.437 0.000 1.385 27 I CB -0.589 37.085 38.000 -0.543 0.000 1.064 27 I HN 0.360 nan 8.210 nan 0.000 0.414 28 A N 0.039 122.840 122.820 -0.031 0.000 1.933 28 A HA -0.306 4.013 4.320 -0.000 0.000 0.218 28 A C 2.186 179.836 177.584 0.110 0.000 1.175 28 A CA 2.103 54.159 52.037 0.031 0.000 0.628 28 A CB -0.926 18.107 19.000 0.054 0.000 0.814 28 A HN 0.523 nan 8.150 nan 0.000 0.444 29 H N 0.062 119.199 119.070 0.112 0.000 2.357 29 H HA 0.075 4.631 4.556 -0.000 0.000 0.301 29 H C 2.163 177.522 175.328 0.051 0.000 1.082 29 H CA 1.758 57.876 56.048 0.116 0.000 1.342 29 H CB -0.341 29.575 29.762 0.258 0.000 1.389 29 H HN 0.369 nan 8.280 nan 0.000 0.511 30 A N 1.265 124.080 122.820 -0.008 0.000 1.883 30 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 30 A C 2.428 179.962 177.584 -0.083 0.000 1.186 30 A CA 1.609 53.621 52.037 -0.041 0.000 0.624 30 A CB -0.383 18.735 19.000 0.196 0.000 0.822 30 A HN 0.342 nan 8.150 nan 0.000 0.444 31 R N -0.604 119.856 120.500 -0.065 0.000 2.096 31 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 31 R C 2.367 178.626 176.300 -0.068 0.000 1.127 31 R CA 1.619 57.682 56.100 -0.061 0.000 0.968 31 R CB -0.700 29.568 30.300 -0.054 0.000 0.861 31 R HN 0.725 nan 8.270 nan 0.000 0.440 32 R N 0.263 120.719 120.500 -0.073 0.000 2.073 32 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 32 R C 2.282 178.510 176.300 -0.121 0.000 1.134 32 R CA 1.958 58.015 56.100 -0.072 0.000 0.952 32 R CB -0.399 29.884 30.300 -0.029 0.000 0.850 32 R HN 0.166 nan 8.270 nan 0.000 0.433 33 C N 0.654 119.826 119.300 -0.214 0.000 2.429 33 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 33 C C 2.609 177.518 174.990 -0.135 0.000 1.262 33 C CA 0.499 59.390 59.018 -0.211 0.000 1.733 33 C CB -0.931 26.620 27.740 -0.314 0.000 2.010 33 C HN 0.519 nan 8.230 nan 0.000 0.483 34 L N 0.499 121.654 121.223 -0.113 0.000 2.046 34 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 34 L C 2.771 179.599 176.870 -0.070 0.000 1.077 34 L CA 1.842 56.632 54.840 -0.083 0.000 0.747 34 L CB -0.763 41.257 42.059 -0.065 0.000 0.896 34 L HN 0.350 nan 8.230 nan 0.000 0.432 35 S N 0.026 115.688 115.700 -0.063 0.000 2.399 35 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 35 S C 1.620 176.191 174.600 -0.047 0.000 1.022 35 S CA 1.320 59.490 58.200 -0.048 0.000 0.983 35 S CB -0.200 62.976 63.200 -0.040 0.000 0.803 35 S HN 0.429 nan 8.310 nan 0.000 0.480 36 N N 0.460 119.125 118.700 -0.057 0.000 2.322 36 N HA 0.234 4.974 4.740 -0.000 0.000 0.194 36 N C 0.977 176.453 175.510 -0.056 0.000 1.126 36 N CA 0.826 53.844 53.050 -0.052 0.000 0.845 36 N CB 0.746 39.199 38.487 -0.056 0.000 0.976 36 N HN 0.577 nan 8.380 nan 0.000 0.475 37 G N -0.963 107.800 108.800 -0.061 0.000 2.370 37 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.174 37 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.174 37 G C -0.038 174.820 174.900 -0.070 0.000 1.002 37 G CA -0.524 44.541 45.100 -0.059 0.000 0.730 37 G HN 0.292 nan 8.290 nan 0.000 0.497 38 C N 1.936 121.185 119.300 -0.085 0.000 2.593 38 C HA 0.434 4.894 4.460 -0.000 0.000 0.409 38 C C 1.547 176.473 174.990 -0.107 0.000 1.304 38 C CA -0.079 58.880 59.018 -0.098 0.000 2.007 38 C CB 0.781 28.456 27.740 -0.108 0.000 2.614 38 C HN 0.464 nan 8.230 nan 0.000 0.585 39 D N 0.723 121.041 120.400 -0.137 0.000 2.234 39 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 39 D C 0.929 177.115 176.300 -0.191 0.000 0.962 39 D CA 1.095 54.995 54.000 -0.167 0.000 0.855 39 D CB 0.272 40.942 40.800 -0.216 0.000 0.951 39 D HN 0.741 nan 8.370 nan 0.000 0.500 40 S N -0.702 114.875 115.700 -0.205 0.000 2.643 40 S HA 0.533 5.003 4.470 -0.000 0.000 0.270 40 S C -0.867 173.658 174.600 -0.126 0.000 1.166 40 S CA -0.937 57.157 58.200 -0.177 0.000 0.815 40 S CB 2.172 65.216 63.200 -0.260 0.000 1.139 40 S HN -0.049 nan 8.310 nan 0.000 0.472 41 V N -1.371 118.486 119.914 -0.096 0.000 2.735 41 V HA 0.849 4.969 4.120 -0.000 0.000 0.310 41 V C -0.594 175.434 176.094 -0.111 0.000 1.061 41 V CA -0.475 61.773 62.300 -0.088 0.000 0.913 41 V CB 1.310 33.099 31.823 -0.055 0.000 1.005 41 V HN 0.940 nan 8.190 nan 0.000 0.428 42 T N 6.512 121.007 114.554 -0.099 0.000 2.743 42 T HA 0.616 4.966 4.350 -0.000 0.000 0.292 42 T C -0.166 174.403 174.700 -0.218 0.000 0.972 42 T CA -0.197 61.832 62.100 -0.117 0.000 0.967 42 T CB 0.572 69.412 68.868 -0.046 0.000 0.926 42 T HN 0.620 nan 8.240 nan 0.000 0.459 43 L N 4.052 125.030 121.223 -0.408 0.000 2.325 43 L HA 0.473 4.813 4.340 -0.000 0.000 0.279 43 L C 0.048 176.557 176.870 -0.602 0.000 1.054 43 L CA -0.850 53.521 54.840 -0.782 0.000 0.804 43 L CB 0.327 41.468 42.059 -1.530 0.000 1.200 43 L HN 0.713 nan 8.230 nan 0.000 0.436 44 F N -0.373 119.576 119.950 -0.000 0.000 3.018 44 F HA -0.181 4.346 4.527 -0.000 0.000 0.287 44 F C 1.016 176.855 175.800 0.064 0.000 0.813 44 F CA 0.465 58.490 58.000 0.041 0.000 1.209 44 F CB -2.497 36.520 39.000 0.029 0.000 1.321 44 F HN 0.593 nan 8.300 nan 0.000 0.477 45 G N -0.177 108.709 108.800 0.142 0.000 2.510 45 G HA2 0.415 4.375 3.960 -0.000 0.000 0.280 45 G HA3 0.415 4.375 3.960 -0.000 0.000 0.280 45 G C 0.942 175.965 174.900 0.205 0.000 1.386 45 G CA 0.241 45.431 45.100 0.150 0.000 1.047 45 G HN 0.182 nan 8.290 nan 0.000 0.527 46 T N 0.119 114.826 114.554 0.254 0.000 2.684 46 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 46 T C 2.598 177.406 174.700 0.180 0.000 1.036 46 T CA 2.088 64.324 62.100 0.225 0.000 1.148 46 T CB -0.491 68.527 68.868 0.249 0.000 0.863 46 T HN 0.435 nan 8.240 nan 0.000 0.436 47 T N 0.983 115.634 114.554 0.163 0.000 2.962 47 T HA 0.035 4.385 4.350 -0.000 0.000 0.270 47 T C 2.042 176.832 174.700 0.150 0.000 1.088 47 T CA 1.021 63.207 62.100 0.144 0.000 1.127 47 T CB -0.444 68.497 68.868 0.121 0.000 0.883 47 T HN 0.509 nan 8.240 nan 0.000 0.493 48 G N 0.695 109.585 108.800 0.150 0.000 2.920 48 G HA2 0.097 4.057 3.960 -0.000 0.000 0.208 48 G HA3 0.097 4.057 3.960 -0.000 0.000 0.208 48 G C 0.197 175.235 174.900 0.230 0.000 1.159 48 G CA -0.200 44.999 45.100 0.164 0.000 0.784 48 G HN 0.578 nan 8.290 nan 0.000 0.535 49 E N -1.168 119.170 120.200 0.229 0.000 2.440 49 E HA -0.208 4.142 4.350 -0.000 0.000 0.246 49 E C 1.696 178.447 176.600 0.252 0.000 1.165 49 E CA -0.019 56.530 56.400 0.248 0.000 0.726 49 E CB -1.351 28.548 29.700 0.332 0.000 1.271 49 E HN 0.437 nan 8.360 nan 0.000 0.397 50 G N 0.327 109.274 108.800 0.246 0.000 2.432 50 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 50 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 50 G C 1.720 176.718 174.900 0.164 0.000 1.135 50 G CA 0.963 46.220 45.100 0.262 0.000 0.767 50 G HN 0.644 nan 8.290 nan 0.000 0.550 51 C N -0.040 119.344 119.300 0.140 0.000 2.410 51 C HA 0.049 4.509 4.460 -0.000 0.000 0.281 51 C C 2.815 177.846 174.990 0.068 0.000 1.318 51 C CA 0.945 60.016 59.018 0.089 0.000 1.776 51 C CB -1.011 26.776 27.740 0.079 0.000 1.942 51 C HN 0.239 nan 8.230 nan 0.000 0.508 52 S N 0.157 115.912 115.700 0.093 0.000 2.575 52 S HA 0.208 4.678 4.470 -0.000 0.000 0.215 52 S C 0.534 175.178 174.600 0.073 0.000 0.966 52 S CA 0.012 58.250 58.200 0.063 0.000 0.911 52 S CB -0.043 63.193 63.200 0.060 0.000 0.780 52 S HN 0.520 nan 8.310 nan 0.000 0.514 53 V N 2.648 122.621 119.914 0.099 0.000 2.432 53 V HA 0.504 4.624 4.120 -0.000 0.000 0.275 53 V C 1.044 177.125 176.094 -0.022 0.000 1.043 53 V CA -0.792 61.554 62.300 0.076 0.000 0.925 53 V CB 0.750 32.639 31.823 0.110 0.000 0.985 53 V HN 0.361 nan 8.190 nan 0.000 0.466 54 G N 3.289 112.076 108.800 -0.021 0.000 2.636 54 G HA2 0.223 4.183 3.960 -0.000 0.000 0.246 54 G HA3 0.223 4.183 3.960 -0.000 0.000 0.246 54 G C 1.026 175.872 174.900 -0.091 0.000 1.216 54 G CA -0.034 45.040 45.100 -0.044 0.000 0.854 54 G HN 0.709 nan 8.290 nan 0.000 0.572 55 S N -0.076 115.579 115.700 -0.075 0.000 2.423 55 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 55 S C 2.389 176.942 174.600 -0.078 0.000 1.014 55 S CA 0.848 58.996 58.200 -0.087 0.000 0.965 55 S CB -0.078 63.088 63.200 -0.057 0.000 0.785 55 S HN 0.592 nan 8.310 nan 0.000 0.495 56 R N 0.926 121.394 120.500 -0.052 0.000 2.100 56 R HA 0.104 4.444 4.340 -0.000 0.000 0.220 56 R C 2.214 178.495 176.300 -0.031 0.000 1.091 56 R CA 0.776 56.856 56.100 -0.034 0.000 0.986 56 R CB -0.161 30.129 30.300 -0.016 0.000 0.888 56 R HN 0.439 nan 8.270 nan 0.000 0.444 57 E N 1.058 121.239 120.200 -0.031 0.000 2.085 57 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 57 E C 2.064 178.639 176.600 -0.043 0.000 0.994 57 E CA 1.557 57.954 56.400 -0.005 0.000 0.801 57 E CB -0.072 29.642 29.700 0.023 0.000 0.743 57 E HN 0.360 nan 8.360 nan 0.000 0.453 58 R N 0.897 121.275 120.500 -0.204 0.000 2.115 58 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 58 R C 1.960 178.180 176.300 -0.133 0.000 1.111 58 R CA 1.343 57.169 56.100 -0.457 0.000 0.976 58 R CB -0.346 29.383 30.300 -0.951 0.000 0.870 58 R HN 0.194 nan 8.270 nan 0.000 0.445 59 Q N 0.927 120.684 119.800 -0.071 0.000 2.079 59 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 59 Q C 2.401 178.436 176.000 0.058 0.000 0.974 59 Q CA 1.612 57.419 55.803 0.006 0.000 0.840 59 Q CB -0.150 28.584 28.738 -0.006 0.000 0.898 59 Q HN 0.534 nan 8.270 nan 0.000 0.430 60 A N 0.938 123.793 122.820 0.058 0.000 1.902 60 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 60 A C 2.055 179.728 177.584 0.147 0.000 1.181 60 A CA 1.178 53.267 52.037 0.086 0.000 0.623 60 A CB -0.614 18.428 19.000 0.070 0.000 0.818 60 A HN 0.291 nan 8.150 nan 0.000 0.443 61 I N -0.978 119.712 120.570 0.200 0.000 2.179 61 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 61 I C 2.427 178.758 176.117 0.357 0.000 1.088 61 I CA 1.186 62.680 61.300 0.324 0.000 1.357 61 I CB -0.275 37.982 38.000 0.428 0.000 1.051 61 I HN 0.382 nan 8.210 nan 0.000 0.409 62 L N 0.190 121.588 121.223 0.292 0.000 2.017 62 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 62 L C 2.668 179.661 176.870 0.204 0.000 1.073 62 L CA 2.036 57.002 54.840 0.211 0.000 0.745 62 L CB -0.749 41.423 42.059 0.188 0.000 0.894 62 L HN 0.192 nan 8.230 nan 0.000 0.432 63 S N -1.459 114.337 115.700 0.161 0.000 2.370 63 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 63 S C 2.107 176.790 174.600 0.139 0.000 1.033 63 S CA 1.722 59.996 58.200 0.124 0.000 1.011 63 S CB -0.391 62.863 63.200 0.089 0.000 0.852 63 S HN 0.651 nan 8.310 nan 0.000 0.457 64 S N 0.496 116.296 115.700 0.168 0.000 2.383 64 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 64 S C 1.434 176.113 174.600 0.132 0.000 1.026 64 S CA 1.160 59.440 58.200 0.132 0.000 0.981 64 S CB -0.539 62.738 63.200 0.128 0.000 0.818 64 S HN 0.576 nan 8.310 nan 0.000 0.472 65 F N 1.679 121.653 119.950 0.041 0.000 2.126 65 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 65 F C 2.019 177.828 175.800 0.015 0.000 1.096 65 F CA 0.914 58.928 58.000 0.023 0.000 1.255 65 F CB -0.452 38.558 39.000 0.015 0.000 0.997 65 F HN 0.160 nan 8.300 nan 0.000 0.479 66 I N -0.776 119.920 120.570 0.210 0.000 2.252 66 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 66 I C 2.541 178.696 176.117 0.065 0.000 1.102 66 I CA 1.099 62.469 61.300 0.117 0.000 1.385 66 I CB -0.735 37.325 38.000 0.101 0.000 1.064 66 I HN 0.073 nan 8.210 nan 0.000 0.414 67 A N 0.702 123.557 122.820 0.058 0.000 2.019 67 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 67 A C 2.376 179.962 177.584 0.004 0.000 1.164 67 A CA 1.594 53.648 52.037 0.028 0.000 0.644 67 A CB -0.593 18.424 19.000 0.028 0.000 0.805 67 A HN 0.424 nan 8.150 nan 0.000 0.449 68 A N -1.894 120.916 122.820 -0.016 0.000 2.235 68 A HA 0.399 4.719 4.320 -0.000 0.000 0.208 68 A C 1.779 179.336 177.584 -0.045 0.000 1.172 68 A CA 1.252 53.255 52.037 -0.057 0.000 0.786 68 A CB -0.832 18.087 19.000 -0.135 0.000 0.804 68 A HN 1.839 nan 8.150 nan 0.000 0.479 69 G N -1.090 107.701 108.800 -0.014 0.000 2.157 69 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.239 69 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.239 69 G C 0.120 175.020 174.900 0.001 0.000 0.982 69 G CA 0.052 45.148 45.100 -0.006 0.000 0.650 69 G HN 0.433 nan 8.290 nan 0.000 0.527 70 I N 1.979 122.557 120.570 0.013 0.000 2.533 70 I HA 0.408 4.578 4.170 -0.000 0.000 0.284 70 I C 1.332 177.482 176.117 0.056 0.000 1.109 70 I CA 0.114 61.440 61.300 0.043 0.000 1.412 70 I CB 1.125 39.189 38.000 0.106 0.000 1.396 70 I HN 0.362 nan 8.210 nan 0.000 0.543 71 A N 8.898 131.736 122.820 0.030 0.000 2.520 71 A HA 0.203 4.523 4.320 -0.000 0.000 0.245 71 A C -1.526 176.075 177.584 0.027 0.000 1.072 71 A CA -0.957 51.093 52.037 0.020 0.000 0.761 71 A CB -0.181 18.820 19.000 0.001 0.000 1.004 71 A HN 0.563 nan 8.150 nan 0.000 0.499 72 P HA -0.187 nan 4.420 nan 0.000 0.217 72 P C 1.594 178.896 177.300 0.003 0.000 1.148 72 P CA 1.980 65.094 63.100 0.023 0.000 0.828 72 P CB 0.049 31.763 31.700 0.024 0.000 0.783 73 S N -1.170 114.527 115.700 -0.005 0.000 2.547 73 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 73 S C 1.524 176.097 174.600 -0.045 0.000 0.980 73 S CA 0.570 58.757 58.200 -0.021 0.000 0.941 73 S CB -0.752 62.435 63.200 -0.022 0.000 0.763 73 S HN 0.173 nan 8.310 nan 0.000 0.532 74 R N 0.251 120.729 120.500 -0.038 0.000 2.466 74 R HA 0.469 4.809 4.340 -0.000 0.000 0.279 74 R C -0.584 175.682 176.300 -0.056 0.000 0.976 74 R CA -0.005 56.058 56.100 -0.060 0.000 1.081 74 R CB 0.181 30.455 30.300 -0.044 0.000 1.215 74 R HN 0.442 nan 8.270 nan 0.000 0.546 75 I N 0.925 121.466 120.570 -0.047 0.000 2.436 75 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 75 I C -0.501 175.581 176.117 -0.058 0.000 1.010 75 I CA -1.068 60.188 61.300 -0.074 0.000 1.098 75 I CB 2.381 40.335 38.000 -0.077 0.000 1.266 75 I HN -0.286 nan 8.210 nan 0.000 0.434 76 V N 4.043 123.918 119.914 -0.066 0.000 2.513 76 V HA 0.502 4.622 4.120 -0.000 0.000 0.299 76 V C 0.138 176.196 176.094 -0.060 0.000 1.035 76 V CA -0.519 61.773 62.300 -0.013 0.000 0.889 76 V CB 2.026 33.888 31.823 0.064 0.000 0.988 76 V HN 0.841 nan 8.190 nan 0.000 0.440 77 T N 0.886 115.442 114.554 0.004 0.000 2.779 77 T HA 0.662 5.012 4.350 -0.000 0.000 0.280 77 T C 0.226 174.996 174.700 0.116 0.000 0.987 77 T CA -0.418 61.722 62.100 0.067 0.000 0.966 77 T CB 1.389 70.360 68.868 0.173 0.000 0.933 77 T HN 0.947 nan 8.240 nan 0.000 0.442 78 G N 1.543 110.433 108.800 0.151 0.000 2.406 78 G HA2 0.511 4.471 3.960 -0.000 0.000 0.251 78 G HA3 0.511 4.471 3.960 -0.000 0.000 0.251 78 G C -0.764 174.264 174.900 0.214 0.000 1.271 78 G CA -0.538 44.659 45.100 0.163 0.000 0.859 78 G HN 0.853 nan 8.290 nan 0.000 0.540 79 V N 3.488 123.516 119.914 0.191 0.000 2.443 79 V HA 0.332 4.452 4.120 -0.000 0.000 0.293 79 V C 0.166 176.382 176.094 0.203 0.000 1.021 79 V CA -0.427 61.980 62.300 0.178 0.000 0.848 79 V CB 1.469 33.394 31.823 0.170 0.000 0.998 79 V HN 0.718 nan 8.190 nan 0.000 0.424 80 L N 6.121 127.442 121.223 0.163 0.000 3.193 80 L HA 0.402 4.742 4.340 -0.000 0.000 0.305 80 L C -0.005 176.918 176.870 0.089 0.000 1.299 80 L CA -0.202 54.723 54.840 0.142 0.000 0.904 80 L CB 1.048 43.196 42.059 0.148 0.000 1.331 80 L HN 0.580 nan 8.230 nan 0.000 0.588 81 V N -4.832 115.145 119.914 0.105 0.000 3.177 81 V HA 0.581 4.700 4.120 -0.000 0.000 0.319 81 V C 0.051 176.196 176.094 0.084 0.000 1.125 81 V CA -0.546 61.802 62.300 0.080 0.000 1.029 81 V CB 2.285 34.157 31.823 0.081 0.000 1.119 81 V HN 0.062 nan 8.190 nan 0.000 0.452 82 D N 0.232 120.668 120.400 0.060 0.000 2.449 82 D HA 0.157 4.797 4.640 -0.000 0.000 0.210 82 D C 0.836 177.240 176.300 0.174 0.000 1.094 82 D CA 0.802 54.811 54.000 0.014 0.000 0.846 82 D CB 0.806 41.562 40.800 -0.073 0.000 1.003 82 D HN 0.768 nan 8.370 nan 0.000 0.504 83 S N -0.314 115.511 115.700 0.209 0.000 2.593 83 S HA 0.436 4.906 4.470 -0.000 0.000 0.297 83 S C 1.277 175.975 174.600 0.164 0.000 1.112 83 S CA -0.723 57.597 58.200 0.199 0.000 1.043 83 S CB 1.958 65.188 63.200 0.050 0.000 1.054 83 S HN -0.107 nan 8.310 nan 0.000 0.516 84 I N 1.157 121.713 120.570 -0.024 0.000 2.163 84 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 84 I C 2.818 178.796 176.117 -0.231 0.000 1.085 84 I CA 1.803 62.876 61.300 -0.379 0.000 1.347 84 I CB -0.302 37.456 38.000 -0.403 0.000 1.044 84 I HN 0.928 nan 8.210 nan 0.000 0.408 85 E N 0.997 121.125 120.200 -0.120 0.000 2.058 85 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 85 E C 1.603 178.164 176.600 -0.066 0.000 0.997 85 E CA 1.920 58.268 56.400 -0.087 0.000 0.801 85 E CB 0.073 29.739 29.700 -0.056 0.000 0.746 85 E HN 0.414 nan 8.360 nan 0.000 0.450 86 D N -0.133 120.245 120.400 -0.036 0.000 2.149 86 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 86 D C 1.731 178.027 176.300 -0.006 0.000 0.972 86 D CA 1.216 55.206 54.000 -0.015 0.000 0.835 86 D CB -0.253 40.547 40.800 0.001 0.000 0.966 86 D HN 0.300 nan 8.370 nan 0.000 0.476 87 A N 0.884 123.702 122.820 -0.003 0.000 1.902 87 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 87 A C 2.264 179.820 177.584 -0.047 0.000 1.181 87 A CA 2.017 54.059 52.037 0.007 0.000 0.623 87 A CB -0.748 18.247 19.000 -0.009 0.000 0.818 87 A HN 0.223 nan 8.150 nan 0.000 0.443 88 A N -0.062 122.688 122.820 -0.116 0.000 1.898 88 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 88 A C 1.780 179.341 177.584 -0.039 0.000 1.181 88 A CA 1.877 53.861 52.037 -0.088 0.000 0.620 88 A CB -0.546 18.378 19.000 -0.127 0.000 0.819 88 A HN 0.441 nan 8.150 nan 0.000 0.442 89 D N -0.373 120.004 120.400 -0.037 0.000 2.097 89 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 89 D C 2.250 178.545 176.300 -0.007 0.000 0.989 89 D CA 1.428 55.415 54.000 -0.022 0.000 0.827 89 D CB -0.400 40.385 40.800 -0.024 0.000 0.966 89 D HN 0.602 nan 8.370 nan 0.000 0.456 90 Q N 0.187 119.986 119.800 -0.001 0.000 2.079 90 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 90 Q C 2.309 178.328 176.000 0.033 0.000 0.974 90 Q CA 1.127 56.937 55.803 0.012 0.000 0.840 90 Q CB -0.017 28.731 28.738 0.016 0.000 0.898 90 Q HN 0.117 nan 8.270 nan 0.000 0.430 91 S N 0.914 116.637 115.700 0.038 0.000 2.356 91 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 91 S C 2.103 176.723 174.600 0.033 0.000 1.032 91 S CA 1.074 59.305 58.200 0.051 0.000 1.005 91 S CB -0.327 62.911 63.200 0.063 0.000 0.867 91 S HN 0.502 nan 8.310 nan 0.000 0.449 92 A N 1.514 124.344 122.820 0.018 0.000 1.902 92 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 92 A C 2.005 179.598 177.584 0.015 0.000 1.181 92 A CA 1.602 53.645 52.037 0.011 0.000 0.623 92 A CB -0.591 18.409 19.000 0.000 0.000 0.818 92 A HN 0.558 nan 8.150 nan 0.000 0.443 93 E N -0.357 119.853 120.200 0.016 0.000 2.051 93 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 93 E C 2.337 178.956 176.600 0.032 0.000 0.991 93 E CA 1.035 57.447 56.400 0.021 0.000 0.799 93 E CB -0.283 29.427 29.700 0.018 0.000 0.748 93 E HN 0.625 nan 8.360 nan 0.000 0.449 94 A N 0.999 123.844 122.820 0.042 0.000 1.898 94 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 94 A C 2.180 179.786 177.584 0.036 0.000 1.181 94 A CA 0.939 53.006 52.037 0.051 0.000 0.620 94 A CB -0.564 18.478 19.000 0.070 0.000 0.819 94 A HN 0.121 nan 8.150 nan 0.000 0.442 95 L N -0.215 121.026 121.223 0.029 0.000 2.083 95 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 95 L C 2.097 178.976 176.870 0.015 0.000 1.083 95 L CA 1.109 55.960 54.840 0.018 0.000 0.752 95 L CB -0.591 41.474 42.059 0.011 0.000 0.899 95 L HN 0.357 nan 8.230 nan 0.000 0.433 96 N N 0.312 119.022 118.700 0.016 0.000 2.331 96 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 96 N C 1.745 177.266 175.510 0.018 0.000 1.019 96 N CA 1.273 54.331 53.050 0.014 0.000 0.881 96 N CB -0.149 38.345 38.487 0.012 0.000 0.972 96 N HN 0.268 nan 8.380 nan 0.000 0.435 97 A N -0.069 122.766 122.820 0.024 0.000 2.168 97 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 97 A C 1.491 179.091 177.584 0.026 0.000 1.152 97 A CA 1.103 53.158 52.037 0.029 0.000 0.716 97 A CB -0.338 18.686 19.000 0.040 0.000 0.794 97 A HN 0.335 nan 8.150 nan 0.000 0.465 98 G N -2.283 106.529 108.800 0.020 0.000 2.144 98 G HA2 0.165 4.125 3.960 -0.000 0.000 0.218 98 G HA3 0.165 4.125 3.960 -0.000 0.000 0.218 98 G C 0.389 175.297 174.900 0.014 0.000 0.988 98 G CA 0.151 45.261 45.100 0.015 0.000 0.659 98 G HN 1.546 nan 8.290 nan 0.000 0.522 99 A N 0.079 122.910 122.820 0.017 0.000 2.520 99 A HA 0.557 4.877 4.320 -0.000 0.000 0.235 99 A C 1.508 179.099 177.584 0.013 0.000 1.065 99 A CA 1.278 53.323 52.037 0.013 0.000 0.764 99 A CB 0.135 19.147 19.000 0.021 0.000 1.002 99 A HN 0.603 nan 8.150 nan 0.000 0.502 100 R N 0.915 121.420 120.500 0.008 0.000 2.081 100 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 100 R C -0.149 176.179 176.300 0.047 0.000 1.131 100 R CA 1.626 57.735 56.100 0.015 0.000 0.960 100 R CB -0.044 30.252 30.300 -0.008 0.000 0.856 100 R HN 0.895 nan 8.270 nan 0.000 0.436 101 N N -0.897 117.839 118.700 0.060 0.000 2.823 101 N HA 0.205 4.945 4.740 -0.000 0.000 0.251 101 N C -1.452 174.092 175.510 0.056 0.000 1.392 101 N CA -0.631 52.461 53.050 0.070 0.000 0.864 101 N CB 1.702 40.269 38.487 0.132 0.000 1.481 101 N HN -0.126 nan 8.380 nan 0.000 0.508 102 I N 1.641 122.241 120.570 0.050 0.000 2.392 102 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 102 I C 0.030 176.180 176.117 0.054 0.000 0.985 102 I CA -0.611 60.729 61.300 0.066 0.000 1.221 102 I CB 1.039 39.091 38.000 0.087 0.000 1.366 102 I HN 0.399 nan 8.210 nan 0.000 0.467 103 L N 7.755 129.003 121.223 0.041 0.000 2.272 103 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 103 L C -0.877 176.058 176.870 0.108 0.000 1.045 103 L CA -0.308 54.525 54.840 -0.012 0.000 0.842 103 L CB 0.692 42.656 42.059 -0.158 0.000 1.224 103 L HN 0.464 nan 8.230 nan 0.000 0.430 104 L N 5.477 126.823 121.223 0.206 0.000 2.276 104 L HA 0.766 5.106 4.340 -0.000 0.000 0.286 104 L C 0.157 177.294 176.870 0.444 0.000 1.024 104 L CA -0.145 54.901 54.840 0.342 0.000 0.826 104 L CB 1.052 43.367 42.059 0.427 0.000 1.211 104 L HN 0.712 nan 8.230 nan 0.000 0.422 105 A N 7.690 130.749 122.820 0.398 0.000 2.371 105 A HA 0.685 5.005 4.320 -0.000 0.000 0.257 105 A C -2.379 175.300 177.584 0.159 0.000 1.089 105 A CA -1.141 51.079 52.037 0.305 0.000 0.794 105 A CB -0.436 18.678 19.000 0.189 0.000 1.029 105 A HN 0.640 nan 8.150 nan 0.000 0.488 106 P HA 0.195 nan 4.420 nan 0.000 0.272 106 P C -2.694 174.223 177.300 -0.639 0.000 1.240 106 P CA -1.150 61.662 63.100 -0.480 0.000 0.791 106 P CB -0.377 31.189 31.700 -0.224 0.000 0.978 107 P HA 0.010 nan 4.420 nan 0.000 0.269 107 P C 0.181 177.263 177.300 -0.363 0.000 1.209 107 P CA 0.210 62.877 63.100 -0.722 0.000 0.776 107 P CB 0.269 31.374 31.700 -0.992 0.000 0.876 108 S N 0.106 115.692 115.700 -0.190 0.000 2.952 108 S HA 0.119 4.589 4.470 -0.000 0.000 0.251 108 S C 0.748 175.316 174.600 -0.053 0.000 1.021 108 S CA -0.369 57.763 58.200 -0.113 0.000 1.067 108 S CB -0.635 62.507 63.200 -0.096 0.000 1.002 108 S HN 0.435 nan 8.310 nan 0.000 0.574 109 Y N 1.801 121.989 120.300 -0.187 0.000 2.259 109 Y HA 0.507 5.057 4.550 -0.000 0.000 0.285 109 Y C 0.061 175.861 175.900 -0.167 0.000 1.130 109 Y CA -0.182 57.783 58.100 -0.224 0.000 1.144 109 Y CB -0.009 38.238 38.460 -0.354 0.000 1.093 109 Y HN 0.237 nan 8.280 nan 0.000 0.507 110 F N 3.148 123.133 119.950 0.059 0.000 2.563 110 F HA 0.156 4.683 4.527 -0.000 0.000 0.363 110 F C 0.377 176.119 175.800 -0.098 0.000 1.123 110 F CA -0.192 57.788 58.000 -0.033 0.000 1.307 110 F CB 0.202 39.212 39.000 0.016 0.000 1.115 110 F HN -0.041 nan 8.300 nan 0.000 0.592 111 K N 1.882 122.351 120.400 0.114 0.000 2.166 111 K HA 0.257 4.577 4.320 -0.000 0.000 0.245 111 K C 0.097 176.702 176.600 0.007 0.000 0.967 111 K CA -0.786 55.510 56.287 0.014 0.000 0.863 111 K CB 0.971 33.456 32.500 -0.025 0.000 1.107 111 K HN 0.571 nan 8.250 nan 0.000 0.436 112 N N -0.257 118.436 118.700 -0.013 0.000 2.740 112 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 112 N C -0.019 175.481 175.510 -0.017 0.000 1.062 112 N CA 0.849 53.889 53.050 -0.017 0.000 0.704 112 N CB -1.665 36.811 38.487 -0.019 0.000 0.968 112 N HN 0.478 nan 8.380 nan 0.000 0.547 113 V N -1.605 118.300 119.914 -0.014 0.000 2.785 113 V HA 0.669 4.789 4.120 -0.000 0.000 0.300 113 V C 1.115 177.211 176.094 0.003 0.000 1.062 113 V CA -0.534 61.758 62.300 -0.014 0.000 1.029 113 V CB 1.863 33.675 31.823 -0.018 0.000 1.024 113 V HN 0.357 nan 8.190 nan 0.000 0.477 114 S N 1.341 117.049 115.700 0.013 0.000 2.632 114 S HA 0.293 4.763 4.470 -0.000 0.000 0.271 114 S C 0.495 175.138 174.600 0.071 0.000 1.260 114 S CA -0.103 58.118 58.200 0.035 0.000 1.010 114 S CB 1.248 64.466 63.200 0.031 0.000 0.965 114 S HN 0.786 nan 8.310 nan 0.000 0.534 115 D N 1.038 121.488 120.400 0.085 0.000 2.123 115 D HA -0.081 4.559 4.640 -0.000 0.000 0.196 115 D C 1.255 177.663 176.300 0.179 0.000 0.992 115 D CA 1.466 55.545 54.000 0.132 0.000 0.833 115 D CB -0.320 40.545 40.800 0.109 0.000 0.954 115 D HN 0.620 nan 8.370 nan 0.000 0.455 116 D N -0.288 120.192 120.400 0.133 0.000 2.117 116 D HA -0.086 4.553 4.640 -0.000 0.000 0.197 116 D C 2.197 178.622 176.300 0.208 0.000 0.987 116 D CA 1.413 55.510 54.000 0.161 0.000 0.829 116 D CB -0.716 40.139 40.800 0.092 0.000 0.961 116 D HN 0.288 nan 8.370 nan 0.000 0.460 117 G N 0.694 109.578 108.800 0.141 0.000 2.440 117 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 117 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 117 G C 1.796 176.794 174.900 0.165 0.000 1.154 117 G CA 0.383 45.558 45.100 0.126 0.000 0.767 117 G HN 0.254 nan 8.290 nan 0.000 0.552 118 L N -0.909 120.419 121.223 0.174 0.000 2.056 118 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 118 L C 2.541 179.645 176.870 0.390 0.000 1.078 118 L CA 0.898 55.865 54.840 0.213 0.000 0.749 118 L CB -0.442 41.764 42.059 0.245 0.000 0.901 118 L HN 0.235 nan 8.230 nan 0.000 0.433 119 F N 1.025 121.147 119.950 0.288 0.000 2.095 119 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 119 F C 2.451 178.412 175.800 0.268 0.000 1.104 119 F CA 1.455 59.643 58.000 0.312 0.000 1.232 119 F CB -0.275 38.855 39.000 0.216 0.000 0.987 119 F HN 0.003 nan 8.300 nan 0.000 0.475 120 A N -0.646 122.328 122.820 0.257 0.000 1.933 120 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 120 A C 2.088 179.672 177.584 -0.001 0.000 1.175 120 A CA 1.552 53.663 52.037 0.123 0.000 0.628 120 A CB -1.790 17.318 19.000 0.180 0.000 0.814 120 A HN 0.752 nan 8.150 nan 0.000 0.444 121 W N -0.357 120.846 121.300 -0.162 0.000 2.378 121 W HA -0.133 4.527 4.660 -0.000 0.000 0.313 121 W C 1.745 177.981 176.519 -0.472 0.000 1.197 121 W CA 1.916 59.084 57.345 -0.295 0.000 1.304 121 W CB -0.432 28.814 29.460 -0.356 0.000 1.148 121 W HN 0.287 nan 8.180 nan 0.000 0.494 122 F N 0.237 120.084 119.950 -0.172 0.000 2.126 122 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 122 F C 2.961 177.914 175.800 -1.411 0.000 1.096 122 F CA 1.983 59.499 58.000 -0.807 0.000 1.255 122 F CB -1.534 37.145 39.000 -0.535 0.000 0.997 122 F HN -0.145 nan 8.300 nan 0.000 0.479 123 S N -0.213 115.048 115.700 -0.732 0.000 2.370 123 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 123 S C 2.299 176.624 174.600 -0.457 0.000 1.033 123 S CA 1.273 59.126 58.200 -0.579 0.000 1.011 123 S CB -0.583 62.492 63.200 -0.207 0.000 0.852 123 S HN 0.316 nan 8.310 nan 0.000 0.457 124 A N 0.580 123.142 122.820 -0.430 0.000 1.930 124 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 124 A C 2.328 179.636 177.584 -0.460 0.000 1.175 124 A CA 1.628 53.449 52.037 -0.360 0.000 0.627 124 A CB -0.926 17.877 19.000 -0.329 0.000 0.815 124 A HN 0.451 nan 8.150 nan 0.000 0.443 125 V N -0.649 118.822 119.914 -0.738 0.000 2.295 125 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 125 V C 2.362 178.263 176.094 -0.321 0.000 1.049 125 V CA 2.054 63.959 62.300 -0.657 0.000 1.024 125 V CB -1.026 30.232 31.823 -0.942 0.000 0.648 125 V HN 0.552 nan 8.190 nan 0.000 0.447 126 F N 0.379 120.113 119.950 -0.360 0.000 2.134 126 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 126 F C 2.842 178.518 175.800 -0.206 0.000 1.097 126 F CA 1.405 59.212 58.000 -0.321 0.000 1.264 126 F CB -1.567 37.091 39.000 -0.570 0.000 1.001 126 F HN 0.153 nan 8.300 nan 0.000 0.479 127 S N -0.199 115.484 115.700 -0.027 0.000 2.368 127 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 127 S C 2.243 176.824 174.600 -0.031 0.000 1.030 127 S CA 1.643 59.839 58.200 -0.007 0.000 0.999 127 S CB -0.214 62.974 63.200 -0.019 0.000 0.844 127 S HN 0.216 nan 8.310 nan 0.000 0.459 128 K N 1.201 121.553 120.400 -0.080 0.000 2.097 128 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 128 K C 1.832 178.403 176.600 -0.048 0.000 1.050 128 K CA 1.407 57.648 56.287 -0.076 0.000 0.938 128 K CB -0.631 31.794 32.500 -0.126 0.000 0.718 128 K HN 0.511 nan 8.250 nan 0.000 0.442 129 I N -0.193 120.356 120.570 -0.035 0.000 2.208 129 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 129 I C 1.443 177.557 176.117 -0.005 0.000 1.097 129 I CA 1.121 62.415 61.300 -0.011 0.000 1.363 129 I CB -0.603 37.406 38.000 0.015 0.000 1.051 129 I HN 0.501 nan 8.210 nan 0.000 0.413 130 G N 1.151 109.953 108.800 0.002 0.000 2.545 130 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 130 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 130 G C 0.701 175.607 174.900 0.010 0.000 1.314 130 G CA 0.158 45.262 45.100 0.008 0.000 0.906 130 G HN 0.379 nan 8.290 nan 0.000 0.563 131 K N -0.357 120.049 120.400 0.010 0.000 2.209 131 K HA -0.013 4.306 4.320 -0.000 0.000 0.204 131 K C 1.213 177.814 176.600 0.001 0.000 1.048 131 K CA 2.075 58.368 56.287 0.010 0.000 0.940 131 K CB -0.050 32.456 32.500 0.011 0.000 0.729 131 K HN 0.329 nan 8.250 nan 0.000 0.451 132 D N 1.602 122.000 120.400 -0.003 0.000 2.363 132 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 132 D C 0.315 176.602 176.300 -0.021 0.000 0.994 132 D CA 0.493 54.488 54.000 -0.008 0.000 0.890 132 D CB 0.040 40.838 40.800 -0.004 0.000 0.906 132 D HN 0.402 nan 8.370 nan 0.000 0.530 133 A N 1.680 124.481 122.820 -0.032 0.000 2.540 133 A HA 0.295 4.615 4.320 -0.000 0.000 0.239 133 A C 0.703 178.229 177.584 -0.097 0.000 1.061 133 A CA 0.238 52.232 52.037 -0.072 0.000 0.758 133 A CB 0.015 18.954 19.000 -0.103 0.000 0.991 133 A HN 0.318 nan 8.150 nan 0.000 0.502 134 R N 0.906 121.341 120.500 -0.110 0.000 2.709 134 R HA 0.497 4.837 4.340 -0.000 0.000 0.270 134 R C -1.386 174.858 176.300 -0.093 0.000 1.038 134 R CA -0.587 55.455 56.100 -0.096 0.000 0.872 134 R CB 0.666 30.938 30.300 -0.047 0.000 1.259 134 R HN 0.434 nan 8.270 nan 0.000 0.473 135 D N 0.688 121.039 120.400 -0.080 0.000 2.800 135 D HA -0.117 4.523 4.640 -0.000 0.000 0.232 135 D C -0.373 175.905 176.300 -0.038 0.000 1.137 135 D CA 0.987 54.965 54.000 -0.038 0.000 0.718 135 D CB -0.645 40.154 40.800 -0.002 0.000 1.084 135 D HN 0.398 nan 8.370 nan 0.000 0.432 136 I N 0.926 121.443 120.570 -0.089 0.000 2.325 136 I HA 0.202 4.371 4.170 -0.000 0.000 0.291 136 I C 0.995 177.087 176.117 -0.041 0.000 1.019 136 I CA -0.412 60.858 61.300 -0.051 0.000 1.302 136 I CB 0.850 38.791 38.000 -0.099 0.000 1.401 136 I HN -0.052 nan 8.210 nan 0.000 0.485 137 L N 7.174 128.387 121.223 -0.016 0.000 2.262 137 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 137 L C 0.205 177.086 176.870 0.018 0.000 1.035 137 L CA -0.936 53.875 54.840 -0.048 0.000 0.820 137 L CB 1.342 43.325 42.059 -0.127 0.000 1.204 137 L HN 0.412 nan 8.230 nan 0.000 0.424 138 V N 0.684 120.608 119.914 0.017 0.000 2.649 138 V HA 0.258 4.378 4.120 -0.000 0.000 0.292 138 V C -0.654 175.548 176.094 0.181 0.000 1.055 138 V CA -0.477 61.875 62.300 0.087 0.000 1.023 138 V CB 1.077 32.830 31.823 -0.118 0.000 0.992 138 V HN 0.522 nan 8.190 nan 0.000 0.480 139 Y N 4.735 125.100 120.300 0.109 0.000 2.369 139 Y HA 0.504 5.054 4.550 -0.000 0.000 0.337 139 Y C -0.025 175.924 175.900 0.080 0.000 0.961 139 Y CA -1.688 56.460 58.100 0.081 0.000 1.186 139 Y CB 1.044 39.560 38.460 0.094 0.000 1.139 139 Y HN 0.941 nan 8.280 nan 0.000 0.494 140 N N 6.686 125.523 118.700 0.229 0.000 2.589 140 N HA 0.245 4.985 4.740 -0.000 0.000 0.232 140 N C -1.116 174.353 175.510 -0.068 0.000 1.015 140 N CA 0.008 53.086 53.050 0.047 0.000 0.931 140 N CB -0.045 38.489 38.487 0.080 0.000 1.150 140 N HN 0.725 nan 8.380 nan 0.000 0.512 141 I N 5.169 125.594 120.570 -0.242 0.000 2.948 141 I HA 0.364 4.534 4.170 -0.000 0.000 0.308 141 I C -1.826 174.175 176.117 -0.193 0.000 1.478 141 I CA -2.001 59.135 61.300 -0.273 0.000 0.843 141 I CB 1.254 38.916 38.000 -0.563 0.000 2.100 141 I HN 0.378 nan 8.210 nan 0.000 0.625 142 P HA -0.137 nan 4.420 nan 0.000 0.222 142 P C 1.460 178.710 177.300 -0.083 0.000 1.147 142 P CA 1.245 64.284 63.100 -0.103 0.000 0.790 142 P CB 0.035 31.679 31.700 -0.093 0.000 0.780 143 S N -1.397 114.261 115.700 -0.070 0.000 2.469 143 S HA -0.047 4.423 4.470 -0.000 0.000 0.238 143 S C 1.801 176.371 174.600 -0.050 0.000 0.998 143 S CA 0.993 59.165 58.200 -0.047 0.000 0.957 143 S CB -1.226 61.959 63.200 -0.026 0.000 0.764 143 S HN 0.026 nan 8.310 nan 0.000 0.514 144 V N 1.793 121.662 119.914 -0.077 0.000 2.743 144 V HA 0.022 4.142 4.120 -0.000 0.000 0.237 144 V C 2.863 178.906 176.094 -0.084 0.000 1.113 144 V CA 1.424 63.681 62.300 -0.072 0.000 1.141 144 V CB -0.617 31.158 31.823 -0.080 0.000 0.873 144 V HN 0.731 nan 8.190 nan 0.000 0.486 145 T N -3.145 111.338 114.554 -0.118 0.000 3.043 145 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 145 T C 1.138 175.781 174.700 -0.094 0.000 1.094 145 T CA 0.534 62.567 62.100 -0.111 0.000 1.127 145 T CB -0.057 68.727 68.868 -0.140 0.000 0.905 145 T HN 0.175 nan 8.240 nan 0.000 0.490 146 M N -0.124 119.425 119.600 -0.084 0.000 2.818 146 M HA -0.122 4.358 4.480 -0.000 0.000 0.194 146 M C -0.734 175.526 176.300 -0.066 0.000 0.586 146 M CA 0.247 55.505 55.300 -0.069 0.000 0.664 146 M CB -2.769 29.793 32.600 -0.064 0.000 2.418 146 M HN 0.285 nan 8.290 nan 0.000 0.517 147 V N 0.321 120.190 119.914 -0.076 0.000 2.409 147 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 147 V C 0.630 176.695 176.094 -0.049 0.000 1.017 147 V CA -0.550 61.714 62.300 -0.060 0.000 0.841 147 V CB 2.070 33.844 31.823 -0.080 0.000 1.003 147 V HN 0.315 nan 8.190 nan 0.000 0.426 148 T N 6.387 120.919 114.554 -0.036 0.000 2.869 148 T HA 0.523 4.873 4.350 -0.000 0.000 0.295 148 T C 0.023 174.737 174.700 0.023 0.000 0.987 148 T CA -0.151 61.925 62.100 -0.040 0.000 1.109 148 T CB 0.657 69.490 68.868 -0.059 0.000 0.932 148 T HN 0.389 nan 8.240 nan 0.000 0.518 149 L N 3.829 125.080 121.223 0.045 0.000 2.272 149 L HA 0.325 4.665 4.340 -0.000 0.000 0.284 149 L C 1.071 178.049 176.870 0.180 0.000 1.045 149 L CA -0.793 54.120 54.840 0.121 0.000 0.842 149 L CB 0.456 42.594 42.059 0.132 0.000 1.224 149 L HN 0.723 nan 8.230 nan 0.000 0.430 150 S N 1.679 117.481 115.700 0.170 0.000 2.584 150 S HA 0.135 4.605 4.470 -0.000 0.000 0.270 150 S C 1.368 176.091 174.600 0.206 0.000 1.346 150 S CA -0.853 57.478 58.200 0.218 0.000 1.018 150 S CB 1.583 64.865 63.200 0.136 0.000 0.899 150 S HN 0.291 nan 8.310 nan 0.000 0.542 151 V N 1.618 121.627 119.914 0.159 0.000 2.332 151 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 151 V C 2.762 178.939 176.094 0.139 0.000 1.055 151 V CA 2.425 64.770 62.300 0.075 0.000 1.038 151 V CB -1.279 30.521 31.823 -0.038 0.000 0.651 151 V HN 1.056 nan 8.190 nan 0.000 0.450 152 E N -0.160 120.105 120.200 0.107 0.000 2.072 152 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 152 E C 2.185 178.834 176.600 0.081 0.000 0.985 152 E CA 1.343 57.799 56.400 0.093 0.000 0.801 152 E CB -0.111 29.625 29.700 0.060 0.000 0.750 152 E HN 0.463 nan 8.360 nan 0.000 0.452 153 L N 0.597 121.878 121.223 0.097 0.000 2.017 153 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 153 L C 2.279 179.197 176.870 0.080 0.000 1.073 153 L CA 1.385 56.302 54.840 0.128 0.000 0.745 153 L CB -0.542 41.617 42.059 0.166 0.000 0.894 153 L HN 0.035 nan 8.230 nan 0.000 0.432 154 V N 0.278 120.188 119.914 -0.006 0.000 2.332 154 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 154 V C 2.620 178.511 176.094 -0.338 0.000 1.055 154 V CA 1.886 64.082 62.300 -0.175 0.000 1.038 154 V CB -1.703 29.981 31.823 -0.232 0.000 0.651 154 V HN 0.659 nan 8.190 nan 0.000 0.450 155 G N -0.342 108.276 108.800 -0.304 0.000 2.418 155 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 155 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 155 G C 1.734 176.628 174.900 -0.010 0.000 1.158 155 G CA 0.748 45.767 45.100 -0.134 0.000 0.771 155 G HN 0.451 nan 8.290 nan 0.000 0.545 156 R N -0.207 120.316 120.500 0.038 0.000 2.081 156 R HA 0.068 4.408 4.340 -0.000 0.000 0.235 156 R C 2.619 179.077 176.300 0.263 0.000 1.131 156 R CA 0.969 57.111 56.100 0.069 0.000 0.960 156 R CB -0.461 29.823 30.300 -0.027 0.000 0.856 156 R HN 0.323 nan 8.270 nan 0.000 0.436 157 L N 0.694 122.104 121.223 0.313 0.000 2.027 157 L HA -0.168 4.171 4.340 -0.000 0.000 0.206 157 L C 2.656 179.677 176.870 0.251 0.000 1.074 157 L CA 1.364 56.450 54.840 0.409 0.000 0.745 157 L CB -0.424 41.775 42.059 0.233 0.000 0.898 157 L HN 0.163 nan 8.230 nan 0.000 0.433 158 K N 0.392 120.830 120.400 0.064 0.000 2.057 158 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 158 K C 2.134 178.747 176.600 0.022 0.000 1.049 158 K CA 1.416 57.714 56.287 0.018 0.000 0.931 158 K CB -0.086 32.377 32.500 -0.063 0.000 0.714 158 K HN 0.271 nan 8.250 nan 0.000 0.440 159 A N 0.831 123.657 122.820 0.010 0.000 1.902 159 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 159 A C 2.258 179.788 177.584 -0.091 0.000 1.181 159 A CA 1.844 53.868 52.037 -0.022 0.000 0.623 159 A CB -0.660 18.329 19.000 -0.020 0.000 0.818 159 A HN 0.477 nan 8.150 nan 0.000 0.443 160 A N -1.958 120.754 122.820 -0.181 0.000 2.016 160 A HA 0.340 4.660 4.320 -0.000 0.000 0.217 160 A C 0.583 177.724 177.584 -0.739 0.000 1.162 160 A CA 0.642 52.358 52.037 -0.536 0.000 0.662 160 A CB -0.201 18.338 19.000 -0.769 0.000 0.812 160 A HN 0.435 nan 8.150 nan 0.000 0.450 161 F N 0.423 120.422 119.950 0.082 0.000 2.623 161 F HA 0.283 4.810 4.527 -0.000 0.000 0.361 161 F C -2.562 173.204 175.800 -0.056 0.000 1.469 161 F CA -3.345 54.656 58.000 0.002 0.000 1.126 161 F CB 0.646 39.631 39.000 -0.024 0.000 1.221 161 F HN -0.003 nan 8.300 nan 0.000 0.536 162 P HA 0.150 nan 4.420 nan 0.000 0.268 162 P C 1.015 178.324 177.300 0.014 0.000 1.204 162 P CA 1.117 64.234 63.100 0.028 0.000 0.768 162 P CB 1.410 33.117 31.700 0.012 0.000 0.842 163 G N 2.865 111.661 108.800 -0.007 0.000 2.284 163 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 163 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 163 G C 0.823 175.682 174.900 -0.069 0.000 0.997 163 G CA 0.449 45.534 45.100 -0.026 0.000 0.621 163 G HN 0.498 nan 8.290 nan 0.000 0.534 164 I N 0.021 120.527 120.570 -0.107 0.000 2.681 164 I HA 0.146 4.315 4.170 -0.000 0.000 0.247 164 I C 1.129 177.051 176.117 -0.325 0.000 1.091 164 I CA 0.410 61.544 61.300 -0.277 0.000 1.442 164 I CB 0.054 37.791 38.000 -0.438 0.000 1.219 164 I HN -0.000 nan 8.210 nan 0.000 0.451 165 V N 2.492 122.264 119.914 -0.237 0.000 2.372 165 V HA 0.052 4.172 4.120 -0.000 0.000 0.261 165 V C 1.081 177.127 176.094 -0.079 0.000 1.055 165 V CA 0.472 62.681 62.300 -0.152 0.000 0.930 165 V CB 0.422 32.214 31.823 -0.053 0.000 1.031 165 V HN 0.503 nan 8.190 nan 0.000 0.479 166 T N 0.646 115.155 114.554 -0.076 0.000 3.044 166 T HA 0.521 4.871 4.350 -0.000 0.000 0.260 166 T C 0.632 175.308 174.700 -0.041 0.000 1.019 166 T CA 0.379 62.453 62.100 -0.043 0.000 0.921 166 T CB 0.640 69.491 68.868 -0.028 0.000 1.053 166 T HN 0.917 nan 8.240 nan 0.000 0.533 167 G N 0.067 108.830 108.800 -0.062 0.000 2.441 167 G HA2 0.508 4.468 3.960 -0.000 0.000 0.294 167 G HA3 0.508 4.468 3.960 -0.000 0.000 0.294 167 G C -2.255 172.599 174.900 -0.076 0.000 1.393 167 G CA -0.504 44.551 45.100 -0.075 0.000 0.796 167 G HN 0.313 nan 8.290 nan 0.000 0.494 168 V N 0.289 120.159 119.914 -0.073 0.000 2.686 168 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 168 V C -0.581 175.488 176.094 -0.042 0.000 1.065 168 V CA -0.984 61.298 62.300 -0.029 0.000 0.894 168 V CB 1.864 33.693 31.823 0.010 0.000 1.004 168 V HN 0.816 nan 8.190 nan 0.000 0.424 169 K N 3.046 123.443 120.400 -0.005 0.000 2.268 169 K HA 0.360 4.680 4.320 -0.000 0.000 0.276 169 K C -0.591 176.105 176.600 0.159 0.000 1.080 169 K CA -0.103 56.194 56.287 0.016 0.000 0.910 169 K CB 0.506 32.957 32.500 -0.082 0.000 1.163 169 K HN 0.671 nan 8.250 nan 0.000 0.465 170 D N 2.536 123.010 120.400 0.124 0.000 2.428 170 D HA 0.170 4.810 4.640 -0.000 0.000 0.221 170 D C -0.638 175.750 176.300 0.148 0.000 1.123 170 D CA -0.107 53.985 54.000 0.153 0.000 0.869 170 D CB 0.649 41.550 40.800 0.169 0.000 1.032 170 D HN 0.416 nan 8.370 nan 0.000 0.506 171 S N 1.222 117.011 115.700 0.147 0.000 2.561 171 S HA -0.009 4.461 4.470 -0.000 0.000 0.245 171 S C 1.726 176.362 174.600 0.060 0.000 1.001 171 S CA -0.164 58.112 58.200 0.125 0.000 1.002 171 S CB 0.158 63.464 63.200 0.177 0.000 0.805 171 S HN 0.552 nan 8.310 nan 0.000 0.458 172 S N 1.317 117.040 115.700 0.039 0.000 2.428 172 S HA 0.102 4.572 4.470 -0.000 0.000 0.230 172 S C 1.780 176.400 174.600 0.033 0.000 1.014 172 S CA 0.756 58.947 58.200 -0.014 0.000 0.957 172 S CB -0.692 62.440 63.200 -0.113 0.000 0.784 172 S HN 0.815 nan 8.310 nan 0.000 0.499 173 G N 1.728 110.580 108.800 0.087 0.000 2.225 173 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 173 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 173 G C -0.109 174.868 174.900 0.128 0.000 1.024 173 G CA 0.329 45.494 45.100 0.110 0.000 0.784 173 G HN 0.711 nan 8.290 nan 0.000 0.507 174 N N -0.069 118.715 118.700 0.140 0.000 2.626 174 N HA 0.186 4.926 4.740 -0.000 0.000 0.242 174 N C 0.951 176.593 175.510 0.221 0.000 1.005 174 N CA -0.815 52.325 53.050 0.150 0.000 0.905 174 N CB 0.141 38.670 38.487 0.070 0.000 1.128 174 N HN 0.326 nan 8.380 nan 0.000 0.512 175 W N 3.383 124.726 121.300 0.072 0.000 2.374 175 W HA -0.137 4.523 4.660 -0.000 0.000 0.288 175 W C 0.529 177.090 176.519 0.069 0.000 1.218 175 W CA 0.930 58.315 57.345 0.067 0.000 1.245 175 W CB 0.126 29.612 29.460 0.044 0.000 1.126 175 W HN 0.425 nan 8.180 nan 0.000 0.545 176 S N -0.869 114.849 115.700 0.031 0.000 2.447 176 S HA -0.217 4.253 4.470 -0.000 0.000 0.233 176 S C 1.622 176.147 174.600 -0.126 0.000 1.006 176 S CA 1.212 59.359 58.200 -0.090 0.000 0.957 176 S CB -0.701 62.517 63.200 0.031 0.000 0.773 176 S HN 0.417 nan 8.310 nan 0.000 0.507 177 H N 1.532 120.520 119.070 -0.136 0.000 2.307 177 H HA -0.038 4.518 4.556 -0.000 0.000 0.303 177 H C 1.920 177.126 175.328 -0.203 0.000 1.073 177 H CA 1.845 57.822 56.048 -0.119 0.000 1.338 177 H CB -0.337 29.398 29.762 -0.044 0.000 1.389 177 H HN 0.306 nan 8.280 nan 0.000 0.503 178 T N 1.395 115.842 114.554 -0.178 0.000 2.720 178 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 178 T C 1.838 176.169 174.700 -0.614 0.000 1.037 178 T CA 1.859 63.772 62.100 -0.311 0.000 1.144 178 T CB -0.317 68.441 68.868 -0.183 0.000 0.864 178 T HN 0.678 nan 8.240 nan 0.000 0.444 179 E N 1.650 121.241 120.200 -1.015 0.000 2.110 179 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 179 E C 2.260 178.593 176.600 -0.444 0.000 0.988 179 E CA 0.970 56.838 56.400 -0.887 0.000 0.804 179 E CB -0.262 28.836 29.700 -1.003 0.000 0.745 179 E HN 0.415 nan 8.360 nan 0.000 0.458 180 R N 0.486 120.754 120.500 -0.387 0.000 2.090 180 R HA 0.034 4.374 4.340 -0.000 0.000 0.228 180 R C 2.598 178.728 176.300 -0.284 0.000 1.110 180 R CA 1.138 57.064 56.100 -0.290 0.000 0.973 180 R CB -0.326 29.825 30.300 -0.249 0.000 0.869 180 R HN 0.241 nan 8.270 nan 0.000 0.440 181 L N 0.669 121.707 121.223 -0.308 0.000 2.042 181 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 181 L C 2.308 179.101 176.870 -0.129 0.000 1.076 181 L CA 1.373 56.112 54.840 -0.167 0.000 0.749 181 L CB -0.447 41.522 42.059 -0.151 0.000 0.893 181 L HN 0.216 nan 8.230 nan 0.000 0.432 182 L N -0.583 120.539 121.223 -0.168 0.000 2.056 182 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 182 L C 2.619 179.419 176.870 -0.116 0.000 1.078 182 L CA 1.345 56.119 54.840 -0.110 0.000 0.749 182 L CB -0.417 41.582 42.059 -0.100 0.000 0.901 182 L HN 0.178 nan 8.230 nan 0.000 0.433 183 K N -0.431 119.874 120.400 -0.159 0.000 2.057 183 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 183 K C 2.051 178.533 176.600 -0.197 0.000 1.050 183 K CA 1.054 57.252 56.287 -0.148 0.000 0.935 183 K CB 0.032 32.444 32.500 -0.146 0.000 0.715 183 K HN 0.217 nan 8.250 nan 0.000 0.439 184 E N -0.334 119.670 120.200 -0.328 0.000 2.190 184 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 184 E C 0.862 177.051 176.600 -0.685 0.000 0.978 184 E CA 0.983 57.038 56.400 -0.574 0.000 0.839 184 E CB 0.335 29.524 29.700 -0.853 0.000 0.787 184 E HN 0.419 nan 8.360 nan 0.000 0.473 185 H N -1.300 117.732 119.070 -0.062 0.000 2.750 185 H HA 0.286 4.842 4.556 -0.000 0.000 0.252 185 H C 1.256 176.559 175.328 -0.041 0.000 1.176 185 H CA 0.265 56.285 56.048 -0.047 0.000 0.987 185 H CB 0.368 30.100 29.762 -0.050 0.000 1.810 185 H HN 0.093 nan 8.280 nan 0.000 0.630 186 G N 1.077 109.884 108.800 0.013 0.000 2.776 186 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.209 186 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.209 186 G C 1.260 176.173 174.900 0.022 0.000 1.145 186 G CA 0.509 45.616 45.100 0.012 0.000 0.791 186 G HN 0.386 nan 8.290 nan 0.000 0.530 187 D N 0.251 120.670 120.400 0.032 0.000 2.264 187 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 187 D C 1.300 177.620 176.300 0.034 0.000 0.966 187 D CA 0.205 54.224 54.000 0.032 0.000 0.864 187 D CB -0.065 40.755 40.800 0.033 0.000 0.933 187 D HN 0.270 nan 8.370 nan 0.000 0.499 188 L N 0.266 121.513 121.223 0.040 0.000 2.469 188 L HA 0.459 4.799 4.340 -0.000 0.000 0.253 188 L C 0.601 177.481 176.870 0.015 0.000 1.143 188 L CA -1.153 53.701 54.840 0.022 0.000 0.804 188 L CB 0.734 42.801 42.059 0.014 0.000 1.214 188 L HN -0.111 nan 8.230 nan 0.000 0.476 189 A N 2.092 124.910 122.820 -0.003 0.000 2.437 189 A HA 0.395 4.714 4.320 -0.000 0.000 0.303 189 A C -0.298 177.252 177.584 -0.057 0.000 1.324 189 A CA -0.319 51.707 52.037 -0.017 0.000 0.983 189 A CB -0.707 18.277 19.000 -0.026 0.000 1.142 189 A HN 0.357 nan 8.150 nan 0.000 0.541 190 I N 4.348 124.905 120.570 -0.022 0.000 2.297 190 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 190 I C -0.105 175.999 176.117 -0.023 0.000 1.033 190 I CA -0.053 61.235 61.300 -0.019 0.000 1.253 190 I CB 0.404 38.407 38.000 0.005 0.000 1.396 190 I HN 0.471 nan 8.210 nan 0.000 0.476 191 L N 7.199 128.386 121.223 -0.060 0.000 2.334 191 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 191 L C -0.253 176.625 176.870 0.013 0.000 1.014 191 L CA -0.643 54.158 54.840 -0.066 0.000 0.815 191 L CB 2.203 44.123 42.059 -0.232 0.000 1.268 191 L HN 0.360 nan 8.230 nan 0.000 0.428 192 I N 1.296 121.899 120.570 0.054 0.000 2.410 192 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 192 I C 1.022 177.198 176.117 0.099 0.000 1.009 192 I CA -0.190 61.171 61.300 0.103 0.000 1.111 192 I CB 2.015 40.102 38.000 0.146 0.000 1.262 192 I HN 0.790 nan 8.210 nan 0.000 0.443 193 G N 3.619 112.486 108.800 0.112 0.000 2.430 193 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 193 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 193 G C 0.498 175.460 174.900 0.104 0.000 1.146 193 G CA 0.200 45.367 45.100 0.111 0.000 0.793 193 G HN 0.567 nan 8.290 nan 0.000 0.537 194 D N 0.177 120.646 120.400 0.114 0.000 2.336 194 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 194 D C 1.182 177.534 176.300 0.087 0.000 1.213 194 D CA -0.273 53.789 54.000 0.103 0.000 0.870 194 D CB 1.114 41.986 40.800 0.120 0.000 1.076 194 D HN 0.057 nan 8.370 nan 0.000 0.483 195 E N 2.429 122.672 120.200 0.071 0.000 2.118 195 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 195 E C 1.955 178.578 176.600 0.037 0.000 0.992 195 E CA 1.157 57.591 56.400 0.056 0.000 0.804 195 E CB -0.060 29.675 29.700 0.059 0.000 0.741 195 E HN 0.599 nan 8.360 nan 0.000 0.458 196 R N 0.448 120.965 120.500 0.029 0.000 2.159 196 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 196 R C 0.505 176.770 176.300 -0.058 0.000 1.131 196 R CA 1.674 57.768 56.100 -0.010 0.000 0.982 196 R CB -0.062 30.231 30.300 -0.013 0.000 0.868 196 R HN 0.042 nan 8.270 nan 0.000 0.453 197 D N 0.120 120.504 120.400 -0.026 0.000 2.431 197 D HA 0.035 4.675 4.640 -0.000 0.000 0.213 197 D C 1.328 177.646 176.300 0.029 0.000 1.130 197 D CA -0.136 53.812 54.000 -0.086 0.000 0.834 197 D CB 0.565 41.354 40.800 -0.019 0.000 0.985 197 D HN 0.121 nan 8.370 nan 0.000 0.504 198 L N 1.570 122.823 121.223 0.049 0.000 1.976 198 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 198 L C 2.112 179.017 176.870 0.058 0.000 1.071 198 L CA 1.927 56.811 54.840 0.074 0.000 0.746 198 L CB -0.740 41.355 42.059 0.060 0.000 0.890 198 L HN -0.024 nan 8.230 nan 0.000 0.432 199 A N -0.437 122.396 122.820 0.022 0.000 1.898 199 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 199 A C 2.541 180.132 177.584 0.012 0.000 1.181 199 A CA 1.641 53.688 52.037 0.017 0.000 0.620 199 A CB -0.704 18.297 19.000 0.003 0.000 0.819 199 A HN 0.523 nan 8.150 nan 0.000 0.442 200 R N -0.523 119.955 120.500 -0.037 0.000 2.103 200 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 200 R C 2.196 178.539 176.300 0.072 0.000 1.142 200 R CA 1.807 57.864 56.100 -0.071 0.000 0.960 200 R CB -0.665 29.453 30.300 -0.304 0.000 0.858 200 R HN 0.473 nan 8.270 nan 0.000 0.439 201 G N -0.308 108.593 108.800 0.168 0.000 2.403 201 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.216 201 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.216 201 G C 1.418 176.424 174.900 0.178 0.000 1.154 201 G CA 0.582 45.876 45.100 0.323 0.000 0.784 201 G HN 0.218 nan 8.290 nan 0.000 0.538 202 V N 0.843 120.827 119.914 0.118 0.000 2.343 202 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 202 V C 2.874 179.012 176.094 0.073 0.000 1.051 202 V CA 1.858 64.209 62.300 0.085 0.000 1.036 202 V CB -0.443 31.420 31.823 0.066 0.000 0.654 202 V HN 0.329 nan 8.190 nan 0.000 0.451 203 R N -0.481 120.060 120.500 0.069 0.000 2.193 203 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 203 R C 1.721 178.063 176.300 0.071 0.000 1.110 203 R CA 0.959 57.094 56.100 0.057 0.000 0.988 203 R CB -0.212 30.113 30.300 0.041 0.000 0.871 203 R HN 0.432 nan 8.270 nan 0.000 0.458 204 L N -0.662 120.622 121.223 0.102 0.000 2.653 204 L HA 0.231 4.571 4.340 -0.000 0.000 0.231 204 L C 0.921 177.835 176.870 0.072 0.000 1.153 204 L CA 0.174 55.074 54.840 0.101 0.000 0.933 204 L CB 0.805 42.962 42.059 0.163 0.000 1.175 204 L HN 0.408 nan 8.230 nan 0.000 0.473 205 G N -0.736 108.103 108.800 0.065 0.000 2.184 205 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.206 205 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.206 205 G C 0.606 175.538 174.900 0.053 0.000 0.995 205 G CA -0.408 44.721 45.100 0.049 0.000 0.651 205 G HN 0.460 nan 8.290 nan 0.000 0.511 206 G N -0.297 108.545 108.800 0.070 0.000 2.491 206 G HA2 0.410 4.370 3.960 -0.000 0.000 0.238 206 G HA3 0.410 4.370 3.960 -0.000 0.000 0.238 206 G C 0.630 175.572 174.900 0.069 0.000 1.277 206 G CA 0.275 45.417 45.100 0.069 0.000 0.851 206 G HN 0.393 nan 8.290 nan 0.000 0.573 207 Q N 0.723 120.563 119.800 0.067 0.000 2.319 207 Q HA 0.307 4.647 4.340 -0.000 0.000 0.202 207 Q C 1.275 177.364 176.000 0.149 0.000 0.896 207 Q CA 0.472 56.334 55.803 0.099 0.000 0.942 207 Q CB 0.496 29.298 28.738 0.106 0.000 1.083 207 Q HN 0.940 nan 8.270 nan 0.000 0.510 208 G N 0.568 109.440 108.800 0.121 0.000 2.225 208 G HA2 0.259 4.219 3.960 -0.000 0.000 0.203 208 G HA3 0.259 4.219 3.960 -0.000 0.000 0.203 208 G C -1.713 173.258 174.900 0.118 0.000 1.335 208 G CA -0.481 44.710 45.100 0.151 0.000 1.183 208 G HN 0.342 nan 8.290 nan 0.000 0.488 209 A N -1.083 121.839 122.820 0.170 0.000 2.604 209 A HA 0.746 5.066 4.320 -0.000 0.000 0.295 209 A C -1.215 176.471 177.584 0.170 0.000 1.067 209 A CA -0.362 51.737 52.037 0.104 0.000 0.683 209 A CB 1.098 20.143 19.000 0.076 0.000 1.281 209 A HN 1.315 nan 8.150 nan 0.000 0.407 210 I N 2.086 122.702 120.570 0.077 0.000 2.337 210 I HA 0.395 4.565 4.170 -0.000 0.000 0.285 210 I C 0.336 176.477 176.117 0.040 0.000 1.041 210 I CA -0.198 61.146 61.300 0.074 0.000 1.199 210 I CB 1.481 39.474 38.000 -0.012 0.000 1.370 210 I HN 0.504 nan 8.210 nan 0.000 0.470 211 S N 3.678 119.397 115.700 0.031 0.000 2.449 211 S HA 0.518 4.988 4.470 -0.000 0.000 0.310 211 S C 1.062 175.658 174.600 -0.007 0.000 1.096 211 S CA -0.394 57.812 58.200 0.010 0.000 1.095 211 S CB 1.642 64.832 63.200 -0.016 0.000 1.007 211 S HN 0.756 nan 8.310 nan 0.000 0.474 212 G N 3.008 111.818 108.800 0.017 0.000 2.394 212 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 212 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 212 G C 1.218 176.091 174.900 -0.045 0.000 1.165 212 G CA 0.888 46.007 45.100 0.033 0.000 0.784 212 G HN 0.667 nan 8.290 nan 0.000 0.535 213 V N 1.642 121.473 119.914 -0.138 0.000 2.594 213 V HA -0.097 4.023 4.120 -0.000 0.000 0.253 213 V C 3.182 178.865 176.094 -0.686 0.000 1.069 213 V CA 1.621 63.617 62.300 -0.506 0.000 1.082 213 V CB -0.609 31.023 31.823 -0.318 0.000 0.680 213 V HN 0.444 nan 8.190 nan 0.000 0.469 214 A N 0.044 122.665 122.820 -0.332 0.000 2.216 214 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 214 A C 1.966 179.410 177.584 -0.234 0.000 1.160 214 A CA 1.217 53.095 52.037 -0.264 0.000 0.725 214 A CB -0.620 18.294 19.000 -0.143 0.000 0.784 214 A HN 0.618 nan 8.150 nan 0.000 0.472 215 N N -0.763 117.821 118.700 -0.193 0.000 2.381 215 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 215 N C 0.880 176.407 175.510 0.028 0.000 1.025 215 N CA 1.808 54.842 53.050 -0.027 0.000 0.888 215 N CB -0.114 38.440 38.487 0.111 0.000 0.965 215 N HN 0.813 nan 8.380 nan 0.000 0.438 216 F N -2.740 117.153 119.950 -0.096 0.000 2.925 216 F HA 0.430 4.957 4.527 -0.000 0.000 0.355 216 F C 0.221 175.963 175.800 -0.096 0.000 1.073 216 F CA -0.399 57.526 58.000 -0.125 0.000 1.127 216 F CB 0.139 39.017 39.000 -0.203 0.000 1.123 216 F HN -0.251 nan 8.300 nan 0.000 0.551 217 L N 1.533 122.482 121.223 -0.458 0.000 2.725 217 L HA 0.308 4.648 4.340 -0.000 0.000 0.270 217 L C 0.795 177.523 176.870 -0.236 0.000 1.422 217 L CA -0.112 54.544 54.840 -0.306 0.000 0.770 217 L CB 0.783 42.569 42.059 -0.455 0.000 1.081 217 L HN 0.057 nan 8.230 nan 0.000 0.527 218 T N -1.239 113.216 114.554 -0.166 0.000 2.652 218 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 218 T C 1.806 176.451 174.700 -0.091 0.000 1.039 218 T CA 1.323 63.343 62.100 -0.132 0.000 1.153 218 T CB 0.028 68.830 68.868 -0.110 0.000 0.863 218 T HN 0.362 nan 8.240 nan 0.000 0.428 219 Q N 0.689 120.450 119.800 -0.064 0.000 2.124 219 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 219 Q C 2.346 178.329 176.000 -0.027 0.000 0.977 219 Q CA 1.441 57.222 55.803 -0.036 0.000 0.850 219 Q CB -0.293 28.435 28.738 -0.017 0.000 0.901 219 Q HN 0.583 nan 8.270 nan 0.000 0.429 220 E N -0.263 119.917 120.200 -0.034 0.000 2.072 220 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 220 E C 2.124 178.714 176.600 -0.017 0.000 0.985 220 E CA 0.921 57.318 56.400 -0.005 0.000 0.801 220 E CB -0.164 29.541 29.700 0.009 0.000 0.750 220 E HN 0.074 nan 8.360 nan 0.000 0.452 221 V N 0.764 120.642 119.914 -0.061 0.000 2.427 221 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 221 V C 2.366 178.445 176.094 -0.025 0.000 1.051 221 V CA 1.755 64.026 62.300 -0.050 0.000 1.048 221 V CB -0.449 31.320 31.823 -0.089 0.000 0.666 221 V HN 0.190 nan 8.190 nan 0.000 0.456 222 R N 0.517 120.998 120.500 -0.031 0.000 2.105 222 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 222 R C 2.272 178.570 176.300 -0.004 0.000 1.135 222 R CA 1.706 57.795 56.100 -0.019 0.000 0.967 222 R CB -0.421 29.863 30.300 -0.028 0.000 0.861 222 R HN 0.492 nan 8.270 nan 0.000 0.442 223 A N 0.541 123.360 122.820 -0.001 0.000 1.972 223 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 223 A C 2.103 179.695 177.584 0.012 0.000 1.169 223 A CA 1.590 53.632 52.037 0.007 0.000 0.635 223 A CB -0.313 18.694 19.000 0.012 0.000 0.810 223 A HN 0.362 nan 8.150 nan 0.000 0.446 224 M N -0.961 118.647 119.600 0.014 0.000 2.134 224 M HA 0.036 4.516 4.480 -0.000 0.000 0.262 224 M C 2.513 178.830 176.300 0.028 0.000 1.076 224 M CA 1.366 56.678 55.300 0.020 0.000 1.143 224 M CB -0.275 32.338 32.600 0.021 0.000 1.346 224 M HN 0.371 nan 8.290 nan 0.000 0.421 225 A N -0.505 122.332 122.820 0.029 0.000 1.968 225 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 225 A C 2.100 179.713 177.584 0.048 0.000 1.169 225 A CA 1.267 53.332 52.037 0.046 0.000 0.638 225 A CB -0.439 18.590 19.000 0.048 0.000 0.812 225 A HN 0.299 nan 8.150 nan 0.000 0.446 226 V N -0.562 119.370 119.914 0.031 0.000 2.806 226 V HA -0.005 4.115 4.120 -0.000 0.000 0.239 226 V C 1.336 177.444 176.094 0.023 0.000 1.113 226 V CA 1.344 63.660 62.300 0.026 0.000 1.137 226 V CB -0.313 31.516 31.823 0.009 0.000 0.865 226 V HN 0.387 nan 8.190 nan 0.000 0.482 227 D N 0.550 120.961 120.400 0.017 0.000 2.349 227 D HA 0.172 4.812 4.640 -0.000 0.000 0.215 227 D C 1.703 178.014 176.300 0.018 0.000 1.016 227 D CA 1.071 55.080 54.000 0.015 0.000 0.870 227 D CB 0.326 41.132 40.800 0.009 0.000 0.917 227 D HN 0.484 nan 8.370 nan 0.000 0.524 228 G N 1.412 110.226 108.800 0.022 0.000 2.221 228 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 228 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 228 G C 0.028 174.936 174.900 0.014 0.000 1.041 228 G CA 0.030 45.144 45.100 0.023 0.000 0.807 228 G HN 0.088 nan 8.290 nan 0.000 0.502 229 K N 0.924 121.332 120.400 0.012 0.000 2.185 229 K HA 0.406 4.726 4.320 -0.000 0.000 0.269 229 K C 0.038 176.641 176.600 0.006 0.000 0.987 229 K CA -0.866 55.426 56.287 0.007 0.000 0.865 229 K CB 1.284 33.789 32.500 0.008 0.000 1.090 229 K HN 0.161 nan 8.250 nan 0.000 0.450 230 D N 1.227 121.626 120.400 -0.001 0.000 2.400 230 D HA 0.022 4.662 4.640 -0.000 0.000 0.238 230 D C -0.317 175.988 176.300 0.008 0.000 1.157 230 D CA 0.635 54.633 54.000 -0.004 0.000 0.889 230 D CB 0.570 41.360 40.800 -0.017 0.000 1.199 230 D HN 0.303 nan 8.370 nan 0.000 0.436 231 D N 0.601 121.011 120.400 0.017 0.000 2.330 231 D HA 0.212 4.852 4.640 -0.000 0.000 0.249 231 D C -2.156 174.162 176.300 0.030 0.000 1.306 231 D CA -1.778 52.241 54.000 0.032 0.000 0.956 231 D CB 1.471 42.313 40.800 0.070 0.000 1.261 231 D HN -0.124 nan 8.370 nan 0.000 0.544 232 P HA -0.084 nan 4.420 nan 0.000 0.218 232 P C 1.240 178.535 177.300 -0.010 0.000 1.146 232 P CA 0.911 64.005 63.100 -0.009 0.000 0.813 232 P CB 0.373 32.055 31.700 -0.029 0.000 0.778 233 R N -0.917 119.560 120.500 -0.039 0.000 2.096 233 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 233 R C 2.128 178.505 176.300 0.128 0.000 1.127 233 R CA 1.056 57.085 56.100 -0.119 0.000 0.968 233 R CB -0.767 29.262 30.300 -0.451 0.000 0.861 233 R HN 0.203 nan 8.270 nan 0.000 0.440 234 I N 0.461 121.183 120.570 0.253 0.000 2.252 234 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 234 I C 2.357 178.577 176.117 0.171 0.000 1.102 234 I CA 1.232 62.700 61.300 0.281 0.000 1.385 234 I CB -0.759 37.348 38.000 0.177 0.000 1.064 234 I HN -0.021 nan 8.210 nan 0.000 0.414 235 V N 1.252 121.228 119.914 0.104 0.000 2.287 235 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 235 V C 2.212 178.354 176.094 0.081 0.000 1.053 235 V CA 2.015 64.359 62.300 0.073 0.000 1.027 235 V CB -0.716 31.128 31.823 0.036 0.000 0.646 235 V HN 0.323 nan 8.190 nan 0.000 0.447 236 D N -0.245 120.197 120.400 0.070 0.000 2.117 236 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 236 D C 1.949 178.317 176.300 0.115 0.000 0.987 236 D CA 1.098 55.136 54.000 0.063 0.000 0.829 236 D CB -0.366 40.445 40.800 0.018 0.000 0.961 236 D HN 0.342 nan 8.370 nan 0.000 0.460 237 L N 0.598 121.930 121.223 0.183 0.000 2.012 237 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 237 L C 2.201 179.207 176.870 0.226 0.000 1.073 237 L CA 1.373 56.370 54.840 0.263 0.000 0.748 237 L CB -0.479 41.840 42.059 0.432 0.000 0.891 237 L HN -0.109 nan 8.230 nan 0.000 0.431 238 V N -1.219 118.810 119.914 0.193 0.000 2.407 238 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 238 V C 2.480 178.653 176.094 0.132 0.000 1.055 238 V CA 1.573 63.971 62.300 0.164 0.000 1.049 238 V CB -0.479 31.424 31.823 0.132 0.000 0.662 238 V HN 0.365 nan 8.190 nan 0.000 0.455 239 V N -0.352 119.625 119.914 0.106 0.000 2.307 239 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 239 V C 2.560 178.704 176.094 0.083 0.000 1.045 239 V CA 1.742 64.088 62.300 0.076 0.000 1.024 239 V CB -0.631 31.224 31.823 0.053 0.000 0.651 239 V HN 0.539 nan 8.190 nan 0.000 0.449 240 E N 0.225 120.491 120.200 0.112 0.000 2.160 240 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 240 E C 2.049 178.765 176.600 0.193 0.000 0.991 240 E CA 1.121 57.600 56.400 0.132 0.000 0.810 240 E CB -0.222 29.571 29.700 0.156 0.000 0.742 240 E HN 0.536 nan 8.360 nan 0.000 0.466 241 L N 0.405 121.765 121.223 0.228 0.000 2.554 241 L HA 0.009 4.349 4.340 -0.000 0.000 0.226 241 L C 2.238 179.231 176.870 0.205 0.000 1.137 241 L CA -0.038 55.005 54.840 0.339 0.000 0.863 241 L CB -0.228 42.008 42.059 0.294 0.000 0.985 241 L HN 0.052 nan 8.230 nan 0.000 0.451 242 L N -0.085 121.181 121.223 0.072 0.000 2.261 242 L HA -0.220 4.119 4.340 -0.000 0.000 0.216 242 L C 2.336 179.133 176.870 -0.122 0.000 1.114 242 L CA 1.214 56.055 54.840 0.003 0.000 0.777 242 L CB -0.465 41.591 42.059 -0.005 0.000 0.910 242 L HN 0.258 nan 8.230 nan 0.000 0.440 243 K N -0.391 119.807 120.400 -0.338 0.000 2.360 243 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 243 K C -0.260 175.876 176.600 -0.773 0.000 1.046 243 K CA 0.788 56.662 56.287 -0.689 0.000 0.945 243 K CB 0.032 31.836 32.500 -1.160 0.000 0.750 243 K HN 0.097 nan 8.250 nan 0.000 0.464 244 F N 0.031 119.998 119.950 0.028 0.000 2.577 244 F HA 0.332 4.859 4.527 -0.000 0.000 0.318 244 F C -2.320 173.499 175.800 0.032 0.000 1.065 244 F CA -3.507 54.508 58.000 0.025 0.000 0.929 244 F CB 0.536 39.548 39.000 0.021 0.000 1.237 244 F HN -0.336 nan 8.300 nan 0.000 0.468 245 P HA 0.038 nan 4.420 nan 0.000 0.262 245 P C 0.752 178.138 177.300 0.144 0.000 1.182 245 P CA 0.143 63.324 63.100 0.134 0.000 0.761 245 P CB 0.660 32.425 31.700 0.109 0.000 0.795 246 V N 2.779 122.766 119.914 0.123 0.000 2.270 246 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 246 V C 2.125 178.295 176.094 0.126 0.000 1.043 246 V CA 2.453 64.831 62.300 0.131 0.000 1.014 246 V CB -1.402 30.491 31.823 0.117 0.000 0.645 246 V HN 0.602 nan 8.190 nan 0.000 0.447 247 T N 0.356 114.982 114.554 0.119 0.000 2.737 247 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 247 T C -0.063 174.705 174.700 0.113 0.000 1.038 247 T CA 1.782 63.957 62.100 0.124 0.000 1.144 247 T CB -1.160 67.789 68.868 0.134 0.000 0.866 247 T HN 0.425 nan 8.240 nan 0.000 0.434 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P C 1.414 178.735 177.300 0.035 0.000 1.150 248 P CA 1.119 64.268 63.100 0.082 0.000 0.837 248 P CB -0.168 31.580 31.700 0.079 0.000 0.786 249 A N -0.713 122.131 122.820 0.039 0.000 1.930 249 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 249 A C 2.329 179.869 177.584 -0.073 0.000 1.175 249 A CA 1.488 53.507 52.037 -0.030 0.000 0.627 249 A CB -1.651 17.377 19.000 0.047 0.000 0.815 249 A HN 0.015 nan 8.150 nan 0.000 0.443 250 V N 0.327 120.254 119.914 0.021 0.000 2.332 250 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 250 V C 2.462 178.503 176.094 -0.089 0.000 1.055 250 V CA 2.446 64.771 62.300 0.041 0.000 1.038 250 V CB -0.660 31.273 31.823 0.183 0.000 0.651 250 V HN 0.562 nan 8.190 nan 0.000 0.450 251 K N -0.466 119.920 120.400 -0.023 0.000 2.097 251 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 251 K C 2.048 178.605 176.600 -0.072 0.000 1.049 251 K CA 1.303 57.583 56.287 -0.011 0.000 0.933 251 K CB -0.408 32.170 32.500 0.131 0.000 0.717 251 K HN 0.333 nan 8.250 nan 0.000 0.442 252 V N 1.885 121.729 119.914 -0.117 0.000 2.332 252 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 252 V C 2.126 178.043 176.094 -0.295 0.000 1.055 252 V CA 1.668 63.865 62.300 -0.171 0.000 1.038 252 V CB -0.370 31.326 31.823 -0.213 0.000 0.651 252 V HN 0.302 nan 8.190 nan 0.000 0.450 253 L N -0.878 120.036 121.223 -0.514 0.000 2.240 253 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 253 L C 2.373 178.820 176.870 -0.706 0.000 1.106 253 L CA 0.517 54.839 54.840 -0.863 0.000 0.793 253 L CB -0.438 40.611 42.059 -1.684 0.000 0.927 253 L HN 0.202 nan 8.230 nan 0.000 0.446 254 V N -0.873 118.742 119.914 -0.499 0.000 2.295 254 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 254 V C 2.689 178.584 176.094 -0.331 0.000 1.049 254 V CA 2.125 64.156 62.300 -0.448 0.000 1.024 254 V CB -0.502 30.809 31.823 -0.853 0.000 0.648 254 V HN 0.465 nan 8.190 nan 0.000 0.447 255 S N -0.852 114.756 115.700 -0.154 0.000 2.368 255 S HA -0.302 4.168 4.470 -0.000 0.000 0.225 255 S C 2.115 176.706 174.600 -0.016 0.000 1.030 255 S CA 2.133 60.359 58.200 0.044 0.000 0.999 255 S CB -0.428 62.832 63.200 0.100 0.000 0.844 255 S HN 0.810 nan 8.310 nan 0.000 0.459 256 H N 0.913 119.848 119.070 -0.225 0.000 2.353 256 H HA -0.037 4.519 4.556 -0.000 0.000 0.300 256 H C 2.356 177.556 175.328 -0.214 0.000 1.090 256 H CA 2.463 58.369 56.048 -0.236 0.000 1.327 256 H CB -0.718 28.822 29.762 -0.370 0.000 1.383 256 H HN 0.589 nan 8.280 nan 0.000 0.508 257 T N -3.393 110.974 114.554 -0.311 0.000 3.023 257 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 257 T C 1.889 176.511 174.700 -0.131 0.000 1.093 257 T CA 1.302 63.245 62.100 -0.262 0.000 1.129 257 T CB -0.537 68.226 68.868 -0.175 0.000 0.899 257 T HN 0.515 nan 8.240 nan 0.000 0.491 258 T N -2.730 111.770 114.554 -0.091 0.000 3.014 258 T HA 0.470 4.820 4.350 -0.000 0.000 0.250 258 T C 2.005 176.710 174.700 0.009 0.000 1.060 258 T CA 0.689 62.779 62.100 -0.017 0.000 1.040 258 T CB -0.322 68.561 68.868 0.026 0.000 0.971 258 T HN 0.856 nan 8.240 nan 0.000 0.497 259 G N 1.577 110.376 108.800 -0.003 0.000 2.162 259 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 259 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 259 G C -0.231 174.705 174.900 0.060 0.000 0.976 259 G CA 0.199 45.311 45.100 0.020 0.000 0.655 259 G HN 0.668 nan 8.290 nan 0.000 0.533 260 E N 0.942 121.216 120.200 0.123 0.000 2.180 260 E HA 0.384 4.733 4.350 -0.000 0.000 0.283 260 E C 1.689 178.378 176.600 0.148 0.000 1.061 260 E CA 0.269 56.765 56.400 0.159 0.000 0.861 260 E CB 0.638 30.529 29.700 0.318 0.000 1.056 260 E HN 0.406 nan 8.360 nan 0.000 0.407 261 T N 0.602 115.178 114.554 0.037 0.000 2.995 261 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 261 T C 1.732 176.398 174.700 -0.055 0.000 1.091 261 T CA 0.224 62.331 62.100 0.011 0.000 1.128 261 T CB -0.049 68.814 68.868 -0.009 0.000 0.891 261 T HN 0.385 nan 8.240 nan 0.000 0.492 262 I N 0.368 120.817 120.570 -0.201 0.000 2.315 262 I HA -0.064 4.106 4.170 -0.000 0.000 0.251 262 I C 1.638 177.522 176.117 -0.390 0.000 1.125 262 I CA 1.075 62.151 61.300 -0.373 0.000 1.392 262 I CB -0.341 37.303 38.000 -0.593 0.000 1.065 262 I HN 0.344 nan 8.210 nan 0.000 0.424 263 W N 0.503 121.762 121.300 -0.068 0.000 2.699 263 W HA -0.103 4.557 4.660 -0.000 0.000 0.249 263 W C 2.794 179.290 176.519 -0.039 0.000 1.280 263 W CA 0.837 58.133 57.345 -0.082 0.000 1.345 263 W CB -0.874 28.507 29.460 -0.131 0.000 1.128 263 W HN 0.235 nan 8.180 nan 0.000 0.642 264 S N -0.297 115.473 115.700 0.115 0.000 2.368 264 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 264 S C 0.552 175.206 174.600 0.091 0.000 1.044 264 S CA 1.168 59.414 58.200 0.076 0.000 1.062 264 S CB -0.790 62.430 63.200 0.032 0.000 0.931 264 S HN 0.038 nan 8.310 nan 0.000 0.440 265 D N 2.243 122.695 120.400 0.088 0.000 2.424 265 D HA 0.436 5.075 4.640 -0.000 0.000 0.244 265 D C 0.127 176.574 176.300 0.245 0.000 1.134 265 D CA 0.178 54.253 54.000 0.126 0.000 0.881 265 D CB 1.350 42.220 40.800 0.117 0.000 1.191 265 D HN 0.415 nan 8.370 nan 0.000 0.445 266 V N 0.209 120.233 119.914 0.183 0.000 3.046 266 V HA 0.609 4.729 4.120 -0.000 0.000 0.316 266 V C -0.037 176.041 176.094 -0.027 0.000 1.104 266 V CA -1.256 61.169 62.300 0.208 0.000 1.006 266 V CB 2.085 33.996 31.823 0.146 0.000 1.058 266 V HN 0.390 nan 8.190 nan 0.000 0.440 267 R N 1.659 122.049 120.500 -0.184 0.000 2.404 267 R HA 0.740 5.080 4.340 -0.000 0.000 0.291 267 R C 0.320 176.531 176.300 -0.149 0.000 1.025 267 R CA 0.129 55.999 56.100 -0.384 0.000 0.991 267 R CB 1.318 31.211 30.300 -0.677 0.000 1.053 267 R HN 1.283 nan 8.270 nan 0.000 0.479 268 A N 5.010 127.751 122.820 -0.132 0.000 2.561 268 A HA 0.117 4.437 4.320 -0.000 0.000 0.234 268 A C -1.570 175.983 177.584 -0.052 0.000 1.055 268 A CA -0.845 51.151 52.037 -0.069 0.000 0.756 268 A CB -0.017 18.944 19.000 -0.065 0.000 0.986 268 A HN 0.797 nan 8.150 nan 0.000 0.505 269 P HA 0.155 nan 4.420 nan 0.000 0.257 269 P C -0.057 177.246 177.300 0.004 0.000 1.281 269 P CA 0.092 63.186 63.100 -0.009 0.000 0.826 269 P CB -0.029 31.670 31.700 -0.002 0.000 1.237 270 L N 0.707 121.938 121.223 0.013 0.000 2.464 270 L HA 0.256 4.596 4.340 -0.000 0.000 0.264 270 L C 0.864 177.747 176.870 0.021 0.000 1.199 270 L CA -0.591 54.267 54.840 0.031 0.000 0.818 270 L CB 0.697 42.791 42.059 0.058 0.000 1.102 270 L HN -0.160 nan 8.230 nan 0.000 0.473 271 V N -1.066 118.867 119.914 0.032 0.000 2.914 271 V HA 0.790 4.910 4.120 -0.000 0.000 0.314 271 V C 0.100 176.217 176.094 0.038 0.000 1.084 271 V CA -1.129 61.187 62.300 0.027 0.000 0.963 271 V CB 1.517 33.354 31.823 0.022 0.000 1.025 271 V HN 0.859 nan 8.190 nan 0.000 0.432 272 A N 4.095 126.933 122.820 0.031 0.000 2.565 272 A HA 0.406 4.726 4.320 -0.000 0.000 0.237 272 A C 0.344 177.943 177.584 0.025 0.000 1.053 272 A CA -0.125 51.930 52.037 0.030 0.000 0.755 272 A CB -0.399 18.613 19.000 0.019 0.000 0.980 272 A HN 0.794 nan 8.150 nan 0.000 0.506 273 I N 2.662 123.240 120.570 0.014 0.000 2.618 273 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 273 I C 1.394 177.502 176.117 -0.016 0.000 1.146 273 I CA 0.632 61.928 61.300 -0.007 0.000 1.425 273 I CB 0.216 38.176 38.000 -0.067 0.000 1.383 273 I HN 0.851 nan 8.210 nan 0.000 0.562 274 S N 7.597 123.295 115.700 -0.003 0.000 2.584 274 S HA 0.210 4.680 4.470 -0.000 0.000 0.270 274 S C -1.689 172.895 174.600 -0.027 0.000 1.346 274 S CA -0.895 57.303 58.200 -0.004 0.000 1.018 274 S CB 0.934 64.144 63.200 0.016 0.000 0.899 274 S HN 0.421 nan 8.310 nan 0.000 0.542 275 P HA -0.150 nan 4.420 nan 0.000 0.215 275 P C 1.500 178.778 177.300 -0.037 0.000 1.157 275 P CA 1.515 64.597 63.100 -0.030 0.000 0.874 275 P CB 0.006 31.697 31.700 -0.016 0.000 0.790 276 E N -0.439 119.751 120.200 -0.016 0.000 2.085 276 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 276 E C 1.340 177.927 176.600 -0.021 0.000 0.994 276 E CA 1.422 57.818 56.400 -0.007 0.000 0.801 276 E CB -0.379 29.331 29.700 0.017 0.000 0.743 276 E HN 0.125 nan 8.360 nan 0.000 0.453 277 D N -0.160 120.225 120.400 -0.026 0.000 2.183 277 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 277 D C 1.986 178.105 176.300 -0.302 0.000 0.969 277 D CA 0.721 54.670 54.000 -0.086 0.000 0.842 277 D CB -0.259 40.539 40.800 -0.004 0.000 0.957 277 D HN 0.177 nan 8.370 nan 0.000 0.484 278 R N 0.738 121.106 120.500 -0.220 0.000 2.091 278 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 278 R C 2.009 178.167 176.300 -0.236 0.000 1.136 278 R CA 1.042 56.993 56.100 -0.248 0.000 0.959 278 R CB 0.159 30.362 30.300 -0.162 0.000 0.856 278 R HN -0.052 nan 8.270 nan 0.000 0.437 279 R N 0.536 120.944 120.500 -0.153 0.000 2.096 279 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 279 R C 2.194 178.426 176.300 -0.113 0.000 1.127 279 R CA 1.642 57.670 56.100 -0.119 0.000 0.968 279 R CB -0.554 29.711 30.300 -0.059 0.000 0.861 279 R HN 0.534 nan 8.270 nan 0.000 0.440 280 Q N 0.499 120.235 119.800 -0.106 0.000 2.079 280 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 280 Q C 2.121 178.062 176.000 -0.097 0.000 0.974 280 Q CA 1.199 56.980 55.803 -0.037 0.000 0.840 280 Q CB -0.010 28.786 28.738 0.097 0.000 0.898 280 Q HN 0.286 nan 8.270 nan 0.000 0.430 281 I N 0.583 120.964 120.570 -0.317 0.000 2.252 281 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 281 I C 2.034 178.041 176.117 -0.184 0.000 1.102 281 I CA 1.361 62.478 61.300 -0.306 0.000 1.385 281 I CB -0.175 37.519 38.000 -0.509 0.000 1.064 281 I HN 0.266 nan 8.210 nan 0.000 0.414 282 E N 0.668 120.691 120.200 -0.295 0.000 2.110 282 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 282 E C 2.296 178.842 176.600 -0.090 0.000 0.988 282 E CA 1.192 57.337 56.400 -0.424 0.000 0.804 282 E CB -0.335 28.934 29.700 -0.717 0.000 0.745 282 E HN 0.595 nan 8.360 nan 0.000 0.458 283 G N 1.154 109.929 108.800 -0.041 0.000 2.418 283 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 283 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 283 G C 1.694 176.649 174.900 0.091 0.000 1.158 283 G CA 0.798 45.923 45.100 0.042 0.000 0.771 283 G HN 0.346 nan 8.290 nan 0.000 0.545 284 A N 0.469 123.351 122.820 0.103 0.000 1.902 284 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 284 A C 2.175 179.878 177.584 0.199 0.000 1.181 284 A CA 1.622 53.742 52.037 0.139 0.000 0.623 284 A CB -0.586 18.514 19.000 0.167 0.000 0.818 284 A HN 0.427 nan 8.150 nan 0.000 0.443 285 F N 1.212 121.231 119.950 0.116 0.000 2.075 285 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 285 F C 1.789 177.753 175.800 0.272 0.000 1.113 285 F CA 2.229 60.374 58.000 0.243 0.000 1.218 285 F CB -0.187 38.910 39.000 0.160 0.000 0.984 285 F HN 0.227 nan 8.300 nan 0.000 0.472 286 D N 0.559 121.154 120.400 0.324 0.000 2.144 286 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 286 D C 2.334 178.655 176.300 0.035 0.000 0.984 286 D CA 1.395 55.521 54.000 0.210 0.000 0.834 286 D CB -0.659 40.291 40.800 0.250 0.000 0.955 286 D HN 0.404 nan 8.370 nan 0.000 0.465 287 A N 0.031 122.865 122.820 0.024 0.000 2.019 287 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 287 A C 2.258 179.766 177.584 -0.126 0.000 1.164 287 A CA 0.874 52.894 52.037 -0.030 0.000 0.644 287 A CB -0.417 18.579 19.000 -0.006 0.000 0.805 287 A HN 0.223 nan 8.150 nan 0.000 0.449 288 L N -3.382 117.711 121.223 -0.216 0.000 2.253 288 L HA 0.180 4.520 4.340 -0.000 0.000 0.205 288 L C 1.446 177.830 176.870 -0.811 0.000 1.078 288 L CA 0.652 55.182 54.840 -0.516 0.000 0.805 288 L CB 0.078 41.784 42.059 -0.588 0.000 0.963 288 L HN 0.382 nan 8.230 nan 0.000 0.459 289 F N -1.384 118.350 119.950 -0.361 0.000 2.746 289 F HA 0.277 4.804 4.527 -0.000 0.000 0.320 289 F C 0.973 176.636 175.800 -0.228 0.000 1.097 289 F CA -0.368 57.400 58.000 -0.386 0.000 1.195 289 F CB 0.457 38.999 39.000 -0.764 0.000 1.056 289 F HN -0.215 nan 8.300 nan 0.000 0.562 290 R N 0.000 120.483 120.500 -0.029 0.000 2.786 290 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 290 R CA 0.000 56.132 56.100 0.054 0.000 0.921 290 R CB 0.000 30.389 30.300 0.148 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535