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 1ywh_1_K DATA FIRST_RESID 1 DATA SEQUENCE LRcMQcKTNG DcRVEEcALG QDLcRTTIVR LWEEGEELEL VEKScTHSEK DATA SEQUENCE TNRTLSYRTG LKITSLTEVV cGLDLcNQXX XXXXXXXXXS RYLEcIScGS DATA SEQUENCE SDMScERGRH QSLQcRSPEE QcLDVVTHWI XXXXXXXXKD DRHLRGcGYL DATA SEQUENCE PGcPGSNGFH NNDTFHFLKc cNTTKcNEGP ILELENLPQN GRQcYScKGQ DATA SEQUENCE STHGcSSEET FLIDcRGPMN QcLVATGTHE PKNQSYMVRG cATASMcQHA DATA SEQUENCE HLGDAFSMNH IDVSccTKSG cNHPDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.858 176.870 -0.020 0.000 1.165 1 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 1 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 2 R N 2.425 122.915 120.500 -0.016 0.000 2.562 2 R HA 0.771 5.111 4.340 0.000 0.000 0.298 2 R C -1.177 175.115 176.300 -0.013 0.000 0.961 2 R CA -0.399 55.693 56.100 -0.015 0.000 0.881 2 R CB 2.105 32.398 30.300 -0.012 0.000 1.159 2 R HN 0.503 nan 8.270 nan 0.000 0.450 3 c N 2.107 120.700 118.600 -0.013 0.000 2.971 3 c HA 0.514 5.084 4.570 0.000 0.000 0.310 3 c C -0.245 173.840 174.090 -0.009 0.000 1.285 3 c CA -1.008 55.315 56.329 -0.011 0.000 1.593 3 c CB 1.869 44.372 42.510 -0.011 0.000 2.076 3 c HN 0.666 nan 8.230 nan 0.000 0.472 4 M N 2.256 121.851 119.600 -0.007 0.000 2.228 4 M HA 0.225 4.705 4.480 0.000 0.000 0.351 4 M C -0.039 176.257 176.300 -0.006 0.000 1.233 4 M CA 0.801 56.096 55.300 -0.007 0.000 1.129 4 M CB 0.091 32.687 32.600 -0.006 0.000 1.604 4 M HN 0.681 nan 8.290 nan 0.000 0.457 5 Q N 2.205 122.001 119.800 -0.006 0.000 2.341 5 Q HA 0.416 4.756 4.340 0.000 0.000 0.268 5 Q C -1.775 174.222 176.000 -0.005 0.000 1.013 5 Q CA -0.300 55.500 55.803 -0.005 0.000 0.798 5 Q CB 1.438 30.173 28.738 -0.005 0.000 1.253 5 Q HN 0.801 nan 8.270 nan 0.000 0.457 6 c N 4.714 123.311 118.600 -0.005 0.000 2.381 6 c HA 0.437 5.007 4.570 0.000 0.000 0.328 6 c C 0.127 174.214 174.090 -0.006 0.000 1.190 6 c CA -0.965 55.361 56.329 -0.006 0.000 1.369 6 c CB 1.259 43.765 42.510 -0.007 0.000 2.029 6 c HN 0.820 nan 8.230 nan 0.000 0.448 7 K N 0.832 121.228 120.400 -0.006 0.000 2.156 7 K HA 0.127 4.447 4.320 0.000 0.000 0.242 7 K C 1.240 177.835 176.600 -0.008 0.000 1.033 7 K CA -0.036 56.247 56.287 -0.006 0.000 0.878 7 K CB 0.457 32.954 32.500 -0.006 0.000 1.057 7 K HN 0.650 nan 8.250 nan 0.000 0.505 8 T N 0.807 115.356 114.554 -0.008 0.000 2.951 8 T HA -0.086 4.264 4.350 0.000 0.000 0.268 8 T C 1.383 176.075 174.700 -0.012 0.000 1.073 8 T CA 1.352 63.446 62.100 -0.010 0.000 1.134 8 T CB -0.314 68.548 68.868 -0.009 0.000 0.884 8 T HN 0.672 nan 8.240 nan 0.000 0.479 9 N N 0.257 118.951 118.700 -0.010 0.000 2.521 9 N HA 0.124 4.864 4.740 0.000 0.000 0.188 9 N C 1.255 176.758 175.510 -0.011 0.000 1.146 9 N CA 0.541 53.584 53.050 -0.011 0.000 0.893 9 N CB 0.041 38.523 38.487 -0.009 0.000 0.975 9 N HN 0.363 nan 8.380 nan 0.000 0.451 10 G N 1.215 110.008 108.800 -0.011 0.000 2.132 10 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 10 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 10 G C -0.659 174.235 174.900 -0.009 0.000 1.000 10 G CA 0.096 45.190 45.100 -0.011 0.000 0.693 10 G HN 0.565 nan 8.290 nan 0.000 0.515 11 D N 0.641 121.036 120.400 -0.008 0.000 2.393 11 D HA 0.494 5.134 4.640 0.000 0.000 0.232 11 D C 0.447 176.743 176.300 -0.006 0.000 1.192 11 D CA -0.255 53.741 54.000 -0.007 0.000 0.882 11 D CB -0.151 40.646 40.800 -0.006 0.000 1.038 11 D HN 0.210 nan 8.370 nan 0.000 0.499 12 c N 4.570 123.166 118.600 -0.006 0.000 2.391 12 c HA 0.794 5.364 4.570 0.000 0.000 0.339 12 c C 0.278 174.365 174.090 -0.006 0.000 1.205 12 c CA -0.852 55.473 56.329 -0.006 0.000 1.937 12 c CB 1.040 43.546 42.510 -0.007 0.000 2.341 12 c HN 0.690 nan 8.230 nan 0.000 0.516 13 R N 0.709 121.206 120.500 -0.006 0.000 2.764 13 R HA 0.771 5.111 4.340 0.000 0.000 0.270 13 R C -2.001 174.295 176.300 -0.006 0.000 1.014 13 R CA -0.616 55.480 56.100 -0.006 0.000 0.904 13 R CB 0.768 31.065 30.300 -0.005 0.000 1.236 13 R HN 0.355 nan 8.270 nan 0.000 0.466 14 V N 1.578 121.488 119.914 -0.006 0.000 2.530 14 V HA 0.157 4.277 4.120 0.000 0.000 0.282 14 V C -0.061 176.028 176.094 -0.008 0.000 1.048 14 V CA 0.003 62.299 62.300 -0.007 0.000 0.997 14 V CB 0.898 32.717 31.823 -0.007 0.000 0.987 14 V HN 0.824 nan 8.190 nan 0.000 0.477 15 E N 4.458 124.652 120.200 -0.010 0.000 2.187 15 E HA 0.336 4.686 4.350 0.000 0.000 0.268 15 E C -0.671 175.920 176.600 -0.014 0.000 0.896 15 E CA -0.508 55.885 56.400 -0.011 0.000 0.766 15 E CB 1.326 31.020 29.700 -0.012 0.000 1.142 15 E HN 0.594 nan 8.360 nan 0.000 0.408 16 E N 3.473 123.664 120.200 -0.015 0.000 2.194 16 E HA 0.173 4.523 4.350 0.000 0.000 0.284 16 E C -0.280 176.305 176.600 -0.026 0.000 1.035 16 E CA -0.427 55.961 56.400 -0.019 0.000 0.836 16 E CB 0.818 30.509 29.700 -0.016 0.000 1.070 16 E HN 0.621 nan 8.360 nan 0.000 0.401 17 c N 2.557 121.137 118.600 -0.033 0.000 2.703 17 c HA 0.248 4.818 4.570 0.000 0.000 0.411 17 c C 1.359 175.417 174.090 -0.054 0.000 1.290 17 c CA -0.322 55.978 56.329 -0.048 0.000 2.054 17 c CB -0.185 42.291 42.510 -0.058 0.000 2.732 17 c HN 0.793 nan 8.230 nan 0.000 0.650 18 A N 1.939 124.715 122.820 -0.073 0.000 2.292 18 A HA 0.403 4.723 4.320 0.000 0.000 0.265 18 A C 1.269 178.801 177.584 -0.086 0.000 1.133 18 A CA -0.265 51.729 52.037 -0.072 0.000 0.807 18 A CB -0.028 18.924 19.000 -0.080 0.000 1.102 18 A HN 0.804 nan 8.150 nan 0.000 0.502 19 L N 0.409 121.591 121.223 -0.069 0.000 2.012 19 L HA -0.104 4.236 4.340 0.000 0.000 0.210 19 L C 2.452 179.274 176.870 -0.079 0.000 1.073 19 L CA 2.687 57.492 54.840 -0.058 0.000 0.748 19 L CB -1.722 40.317 42.059 -0.034 0.000 0.891 19 L HN 0.874 nan 8.230 nan 0.000 0.431 20 G N -1.229 107.499 108.800 -0.120 0.000 3.181 20 G HA2 -0.011 3.949 3.960 0.000 0.000 0.219 20 G HA3 -0.011 3.949 3.960 0.000 0.000 0.219 20 G C 0.545 175.303 174.900 -0.236 0.000 1.182 20 G CA -0.217 44.802 45.100 -0.135 0.000 0.791 20 G HN 0.431 nan 8.290 nan 0.000 0.537 21 Q N 1.067 120.721 119.800 -0.243 0.000 2.644 21 Q HA 0.192 4.532 4.340 0.000 0.000 0.245 21 Q C -0.873 175.060 176.000 -0.112 0.000 1.064 21 Q CA -0.357 55.302 55.803 -0.240 0.000 0.860 21 Q CB 1.162 29.731 28.738 -0.281 0.000 1.145 21 Q HN 0.129 nan 8.270 nan 0.000 0.515 22 D N 2.407 122.765 120.400 -0.071 0.000 2.561 22 D HA 0.212 4.852 4.640 0.000 0.000 0.232 22 D C -0.305 175.981 176.300 -0.024 0.000 1.198 22 D CA 0.384 54.361 54.000 -0.040 0.000 0.826 22 D CB 0.513 41.297 40.800 -0.027 0.000 0.992 22 D HN 0.377 nan 8.370 nan 0.000 0.490 23 L N -0.198 121.010 121.223 -0.025 0.000 2.434 23 L HA 0.418 4.758 4.340 0.000 0.000 0.260 23 L C -0.568 176.296 176.870 -0.010 0.000 0.983 23 L CA -0.848 53.986 54.840 -0.010 0.000 0.820 23 L CB 2.698 44.758 42.059 0.003 0.000 1.361 23 L HN -0.085 nan 8.230 nan 0.000 0.410 24 c N 1.258 119.855 118.600 -0.005 0.000 2.364 24 c HA 0.781 5.351 4.570 0.000 0.000 0.356 24 c C 0.146 174.237 174.090 0.003 0.000 1.201 24 c CA -0.667 55.661 56.329 -0.003 0.000 2.227 24 c CB 1.021 43.529 42.510 -0.004 0.000 2.387 24 c HN 0.858 nan 8.230 nan 0.000 0.546 25 R N 0.350 120.852 120.500 0.004 0.000 2.795 25 R HA 0.829 5.169 4.340 0.000 0.000 0.275 25 R C -1.472 174.829 176.300 0.003 0.000 0.981 25 R CA -0.344 55.759 56.100 0.005 0.000 0.917 25 R CB 1.170 31.476 30.300 0.009 0.000 1.202 25 R HN 0.558 nan 8.270 nan 0.000 0.469 26 T N 1.565 116.120 114.554 0.002 0.000 2.890 26 T HA 0.341 4.691 4.350 0.000 0.000 0.295 26 T C -1.027 173.673 174.700 0.000 0.000 0.993 26 T CA -0.622 61.478 62.100 0.000 0.000 0.979 26 T CB 1.702 70.570 68.868 -0.000 0.000 0.967 26 T HN 0.604 nan 8.240 nan 0.000 0.441 27 T N 4.500 119.053 114.554 -0.001 0.000 2.758 27 T HA 0.640 4.990 4.350 0.000 0.000 0.285 27 T C -0.072 174.626 174.700 -0.004 0.000 0.981 27 T CA -0.517 61.583 62.100 -0.001 0.000 0.965 27 T CB 0.492 69.360 68.868 -0.000 0.000 0.927 27 T HN 0.438 nan 8.240 nan 0.000 0.448 28 I N 2.853 123.420 120.570 -0.005 0.000 2.436 28 I HA 0.536 4.706 4.170 0.000 0.000 0.289 28 I C -0.598 175.511 176.117 -0.013 0.000 1.010 28 I CA -1.241 60.052 61.300 -0.012 0.000 1.098 28 I CB 2.110 40.102 38.000 -0.013 0.000 1.266 28 I HN 0.300 nan 8.210 nan 0.000 0.434 29 V N 7.377 127.278 119.914 -0.020 0.000 2.448 29 V HA 0.569 4.689 4.120 0.000 0.000 0.295 29 V C -0.658 175.406 176.094 -0.050 0.000 1.025 29 V CA -0.370 61.916 62.300 -0.025 0.000 0.859 29 V CB 1.753 33.569 31.823 -0.010 0.000 0.988 29 V HN 0.722 nan 8.190 nan 0.000 0.431 30 R N 7.295 127.757 120.500 -0.063 0.000 2.437 30 R HA 0.797 5.137 4.340 0.000 0.000 0.310 30 R C -1.004 175.226 176.300 -0.116 0.000 0.955 30 R CA -0.559 55.480 56.100 -0.102 0.000 0.851 30 R CB 1.710 31.955 30.300 -0.090 0.000 1.161 30 R HN 0.706 nan 8.270 nan 0.000 0.446 31 L N -1.066 120.052 121.223 -0.174 0.000 2.654 31 L HA 0.645 4.985 4.340 0.000 0.000 0.257 31 L C -1.680 175.033 176.870 -0.262 0.000 1.093 31 L CA -1.148 53.617 54.840 -0.125 0.000 0.903 31 L CB 0.672 42.705 42.059 -0.043 0.000 1.520 31 L HN 0.608 nan 8.230 nan 0.000 0.402 32 W N 0.190 121.470 121.300 -0.034 0.000 2.532 32 W HA 0.718 5.378 4.660 0.000 0.000 0.321 32 W C -0.086 176.430 176.519 -0.005 0.000 1.037 32 W CA 0.071 57.405 57.345 -0.018 0.000 1.220 32 W CB 1.749 31.198 29.460 -0.019 0.000 1.361 32 W HN 0.351 nan 8.180 nan 0.000 0.468 33 E N 2.778 123.094 120.200 0.193 0.000 2.244 33 E HA 0.112 4.462 4.350 0.000 0.000 0.260 33 E C -0.262 176.427 176.600 0.147 0.000 0.884 33 E CA -0.460 56.022 56.400 0.138 0.000 0.777 33 E CB 1.490 31.229 29.700 0.065 0.000 1.197 33 E HN 0.604 nan 8.360 nan 0.000 0.416 34 E N 1.402 121.688 120.200 0.143 0.000 2.297 34 E HA -0.260 4.090 4.350 0.000 0.000 0.228 34 E C 0.342 177.033 176.600 0.151 0.000 1.213 34 E CA 0.750 57.219 56.400 0.115 0.000 0.712 34 E CB -1.376 28.369 29.700 0.076 0.000 1.202 34 E HN 0.991 nan 8.360 nan 0.000 0.376 35 G N 0.584 109.532 108.800 0.247 0.000 2.225 35 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 35 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 35 G C -0.192 174.955 174.900 0.410 0.000 1.060 35 G CA 0.699 45.995 45.100 0.325 0.000 0.833 35 G HN 0.339 nan 8.290 nan 0.000 0.498 36 E N 0.015 120.442 120.200 0.379 0.000 2.287 36 E HA 0.181 4.531 4.350 0.000 0.000 0.274 36 E C -0.349 176.024 176.600 -0.377 0.000 0.896 36 E CA -0.634 55.783 56.400 0.029 0.000 0.788 36 E CB 0.969 30.677 29.700 0.013 0.000 1.244 36 E HN 0.378 nan 8.360 nan 0.000 0.408 37 E N 3.936 123.623 120.200 -0.856 0.000 2.351 37 E HA 0.144 4.494 4.350 0.000 0.000 0.266 37 E C -0.178 176.132 176.600 -0.484 0.000 1.031 37 E CA 0.339 56.117 56.400 -1.037 0.000 0.911 37 E CB 0.847 30.036 29.700 -0.852 0.000 0.986 37 E HN 0.359 nan 8.360 nan 0.000 0.446 38 L N 2.391 123.380 121.223 -0.390 0.000 2.330 38 L HA 0.479 4.819 4.340 0.000 0.000 0.271 38 L C 0.209 176.970 176.870 -0.181 0.000 1.013 38 L CA -0.609 54.102 54.840 -0.214 0.000 0.816 38 L CB 1.770 43.748 42.059 -0.135 0.000 1.287 38 L HN 0.471 nan 8.230 nan 0.000 0.435 39 E N 1.266 121.392 120.200 -0.123 0.000 2.393 39 E HA 0.683 5.033 4.350 0.000 0.000 0.273 39 E C -1.915 174.648 176.600 -0.062 0.000 0.918 39 E CA -0.728 55.617 56.400 -0.093 0.000 0.773 39 E CB 2.673 32.319 29.700 -0.089 0.000 1.275 39 E HN 0.202 nan 8.360 nan 0.000 0.451 40 L N 2.345 123.540 121.223 -0.047 0.000 2.526 40 L HA 0.446 4.786 4.340 0.000 0.000 0.263 40 L C -1.559 175.296 176.870 -0.025 0.000 0.943 40 L CA -0.663 54.158 54.840 -0.031 0.000 0.859 40 L CB 2.021 44.066 42.059 -0.023 0.000 1.313 40 L HN 0.352 nan 8.230 nan 0.000 0.406 41 V N 2.728 122.630 119.914 -0.020 0.000 2.577 41 V HA 0.596 4.716 4.120 0.000 0.000 0.303 41 V C -0.638 175.449 176.094 -0.011 0.000 1.042 41 V CA -0.668 61.622 62.300 -0.016 0.000 0.872 41 V CB 2.112 33.924 31.823 -0.018 0.000 0.998 41 V HN 0.747 nan 8.190 nan 0.000 0.423 42 E N 3.499 123.694 120.200 -0.008 0.000 2.241 42 E HA 0.577 4.927 4.350 0.000 0.000 0.263 42 E C -1.242 175.356 176.600 -0.003 0.000 0.882 42 E CA -0.720 55.677 56.400 -0.005 0.000 0.769 42 E CB 1.720 31.418 29.700 -0.003 0.000 1.185 42 E HN 0.631 nan 8.360 nan 0.000 0.415 43 K N 1.820 122.218 120.400 -0.003 0.000 2.324 43 K HA 0.606 4.926 4.320 0.000 0.000 0.253 43 K C -1.052 175.548 176.600 -0.001 0.000 0.932 43 K CA -0.652 55.633 56.287 -0.002 0.000 0.799 43 K CB 2.018 34.516 32.500 -0.004 0.000 1.154 43 K HN 0.556 nan 8.250 nan 0.000 0.425 44 S N 0.201 115.901 115.700 0.001 0.000 2.636 44 S HA 0.313 4.783 4.470 0.000 0.000 0.266 44 S C -0.799 173.802 174.600 0.000 0.000 1.147 44 S CA -1.003 57.198 58.200 0.001 0.000 0.815 44 S CB 0.423 63.627 63.200 0.006 0.000 1.119 44 S HN 0.618 nan 8.310 nan 0.000 0.470 45 c N 1.669 120.265 118.600 -0.006 0.000 2.644 45 c HA 0.792 5.362 4.570 0.000 0.000 0.417 45 c C 1.007 175.096 174.090 -0.002 0.000 1.304 45 c CA 0.270 56.589 56.329 -0.017 0.000 2.035 45 c CB 0.154 42.642 42.510 -0.038 0.000 2.673 45 c HN 0.896 nan 8.230 nan 0.000 0.602 46 T N 0.603 115.157 114.554 -0.000 0.000 2.865 46 T HA 0.415 4.765 4.350 0.000 0.000 0.294 46 T C -0.868 173.851 174.700 0.031 0.000 1.119 46 T CA -0.530 61.609 62.100 0.064 0.000 1.007 46 T CB 0.629 69.537 68.868 0.068 0.000 1.225 46 T HN 0.742 nan 8.240 nan 0.000 0.515 47 H N 0.851 119.914 119.070 -0.012 0.000 2.707 47 H HA 0.306 4.862 4.556 0.000 0.000 0.359 47 H C 1.523 176.847 175.328 -0.006 0.000 1.113 47 H CA 0.273 56.315 56.048 -0.010 0.000 1.422 47 H CB 0.796 30.551 29.762 -0.012 0.000 1.443 47 H HN 0.487 nan 8.280 nan 0.000 0.591 48 S N 1.294 117.036 115.700 0.070 0.000 2.442 48 S HA -0.133 4.337 4.470 0.000 0.000 0.236 48 S C 1.442 176.070 174.600 0.047 0.000 1.007 48 S CA 0.956 59.178 58.200 0.037 0.000 0.965 48 S CB -0.007 63.202 63.200 0.015 0.000 0.773 48 S HN 0.657 nan 8.310 nan 0.000 0.504 49 E N 0.666 120.907 120.200 0.069 0.000 2.478 49 E HA 0.012 4.362 4.350 0.000 0.000 0.198 49 E C 0.344 176.972 176.600 0.047 0.000 1.046 49 E CA 0.433 56.865 56.400 0.053 0.000 0.870 49 E CB 0.197 29.927 29.700 0.051 0.000 0.818 49 E HN 0.281 nan 8.360 nan 0.000 0.527 50 K N 1.337 121.767 120.400 0.050 0.000 2.180 50 K HA 0.144 4.465 4.320 0.000 0.000 0.251 50 K C 0.589 177.193 176.600 0.007 0.000 1.014 50 K CA 0.299 56.603 56.287 0.029 0.000 0.913 50 K CB 1.043 33.565 32.500 0.036 0.000 1.008 50 K HN 0.103 nan 8.250 nan 0.000 0.490 51 T N -1.994 112.548 114.554 -0.021 0.000 2.792 51 T HA 0.290 4.640 4.350 0.000 0.000 0.303 51 T C -0.478 174.188 174.700 -0.057 0.000 1.310 51 T CA -1.069 61.007 62.100 -0.040 0.000 1.007 51 T CB 0.859 69.682 68.868 -0.075 0.000 1.335 51 T HN 0.288 nan 8.240 nan 0.000 0.504 52 N N 2.048 120.732 118.700 -0.026 0.000 2.356 52 N HA 0.305 5.045 4.740 0.000 0.000 0.252 52 N C 0.207 175.658 175.510 -0.097 0.000 1.241 52 N CA 0.099 53.155 53.050 0.010 0.000 0.861 52 N CB 0.058 38.627 38.487 0.137 0.000 1.075 52 N HN 0.816 nan 8.380 nan 0.000 0.461 53 R N -0.900 119.569 120.500 -0.051 0.000 2.716 53 R HA 0.688 5.028 4.340 0.000 0.000 0.271 53 R C -1.432 174.871 176.300 0.006 0.000 1.028 53 R CA -0.840 55.188 56.100 -0.120 0.000 0.883 53 R CB 1.162 31.327 30.300 -0.224 0.000 1.250 53 R HN 0.333 nan 8.270 nan 0.000 0.465 54 T N 1.511 116.078 114.554 0.022 0.000 2.932 54 T HA 0.519 4.869 4.350 0.000 0.000 0.318 54 T C -1.737 172.992 174.700 0.050 0.000 1.265 54 T CA -0.701 61.437 62.100 0.063 0.000 1.036 54 T CB 1.562 70.506 68.868 0.127 0.000 1.209 54 T HN 0.461 nan 8.240 nan 0.000 0.484 55 L N 2.946 124.203 121.223 0.058 0.000 2.482 55 L HA 0.785 5.125 4.340 0.000 0.000 0.263 55 L C -1.169 175.758 176.870 0.094 0.000 0.957 55 L CA -0.458 54.435 54.840 0.089 0.000 0.836 55 L CB 1.951 44.074 42.059 0.107 0.000 1.324 55 L HN 0.907 nan 8.230 nan 0.000 0.406 56 S N 2.448 118.223 115.700 0.125 0.000 2.537 56 S HA 0.751 5.222 4.470 0.000 0.000 0.270 56 S C -1.439 173.272 174.600 0.185 0.000 1.142 56 S CA -0.714 57.527 58.200 0.068 0.000 0.870 56 S CB 1.953 65.158 63.200 0.009 0.000 1.112 56 S HN 0.604 nan 8.310 nan 0.000 0.466 57 Y N -0.853 119.480 120.300 0.055 0.000 2.534 57 Y HA 0.709 5.260 4.550 0.000 0.000 0.345 57 Y C -0.265 175.670 175.900 0.059 0.000 1.031 57 Y CA -1.501 56.633 58.100 0.055 0.000 1.022 57 Y CB 0.942 39.435 38.460 0.054 0.000 1.292 57 Y HN 0.615 nan 8.280 nan 0.000 0.459 58 R N 1.120 121.712 120.500 0.153 0.000 2.640 58 R HA 0.137 4.477 4.340 0.000 0.000 0.270 58 R C 0.369 176.740 176.300 0.120 0.000 1.024 58 R CA 1.162 57.313 56.100 0.086 0.000 1.085 58 R CB 0.694 31.046 30.300 0.088 0.000 0.963 58 R HN 1.118 nan 8.270 nan 0.000 0.426 59 T N -2.462 112.124 114.554 0.053 0.000 2.992 59 T HA 0.194 4.544 4.350 0.000 0.000 0.255 59 T C 1.028 175.747 174.700 0.032 0.000 0.938 59 T CA 0.323 62.472 62.100 0.082 0.000 0.895 59 T CB 0.825 69.748 68.868 0.092 0.000 1.221 59 T HN 0.629 nan 8.240 nan 0.000 0.512 60 G N -0.478 108.303 108.800 -0.032 0.000 4.490 60 G HA2 0.546 4.506 3.960 0.000 0.000 0.233 60 G HA3 0.546 4.506 3.960 0.000 0.000 0.233 60 G C 0.877 175.705 174.900 -0.120 0.000 1.027 60 G CA 0.416 45.470 45.100 -0.076 0.000 0.829 60 G HN 1.380 nan 8.290 nan 0.000 0.343 61 L N -1.018 120.146 121.223 -0.097 0.000 3.014 61 L HA -0.150 4.190 4.340 0.000 0.000 0.435 61 L C 1.017 177.787 176.870 -0.168 0.000 0.715 61 L CA 2.185 56.959 54.840 -0.109 0.000 2.878 61 L CB -2.123 nan 42.059 nan 0.000 0.884 61 L HN 0.432 nan 8.230 nan 0.000 0.685 62 K N 0.387 120.611 120.400 -0.293 0.000 2.258 62 K HA 0.780 5.100 4.320 0.000 0.000 0.264 62 K C 0.003 176.564 176.600 -0.065 0.000 1.007 62 K CA 0.319 56.382 56.287 -0.372 0.000 0.941 62 K CB 1.731 33.691 32.500 -0.900 0.000 0.966 62 K HN 0.573 nan 8.250 nan 0.000 0.480 63 I N 0.463 121.091 120.570 0.096 0.000 2.785 63 I HA 0.176 4.346 4.170 0.000 0.000 0.302 63 I C -0.630 175.488 176.117 0.002 0.000 1.069 63 I CA -0.677 60.637 61.300 0.023 0.000 1.045 63 I CB 2.588 40.599 38.000 0.019 0.000 1.236 63 I HN 0.523 nan 8.210 nan 0.000 0.429 64 T N 3.822 118.209 114.554 -0.277 0.000 2.743 64 T HA 0.350 4.700 4.350 0.000 0.000 0.292 64 T C -0.399 174.121 174.700 -0.299 0.000 0.972 64 T CA -0.492 61.395 62.100 -0.354 0.000 0.967 64 T CB 0.641 69.066 68.868 -0.737 0.000 0.926 64 T HN 0.610 nan 8.240 nan 0.000 0.459 65 S N 3.725 119.348 115.700 -0.128 0.000 2.482 65 S HA 0.788 5.258 4.470 0.000 0.000 0.303 65 S C -0.866 173.715 174.600 -0.031 0.000 1.091 65 S CA -0.961 57.202 58.200 -0.062 0.000 1.057 65 S CB 1.333 64.522 63.200 -0.020 0.000 1.031 65 S HN 0.477 nan 8.310 nan 0.000 0.485 66 L N 2.212 123.435 121.223 0.001 0.000 2.362 66 L HA 0.698 5.038 4.340 0.000 0.000 0.275 66 L C -0.579 176.302 176.870 0.019 0.000 0.998 66 L CA 0.172 55.021 54.840 0.015 0.000 0.820 66 L CB 2.457 44.540 42.059 0.039 0.000 1.270 66 L HN 0.924 nan 8.230 nan 0.000 0.415 67 T N 2.977 117.538 114.554 0.012 0.000 2.886 67 T HA 0.466 4.816 4.350 0.000 0.000 0.292 67 T C -1.120 173.585 174.700 0.009 0.000 1.012 67 T CA -0.643 61.466 62.100 0.016 0.000 0.982 67 T CB 1.600 70.476 68.868 0.014 0.000 1.018 67 T HN 0.429 nan 8.240 nan 0.000 0.451 68 E N 2.216 122.421 120.200 0.008 0.000 2.185 68 E HA 0.508 4.858 4.350 0.000 0.000 0.261 68 E C -0.521 176.085 176.600 0.009 0.000 0.879 68 E CA -0.713 55.688 56.400 0.002 0.000 0.756 68 E CB 2.172 31.865 29.700 -0.011 0.000 1.152 68 E HN 0.504 nan 8.360 nan 0.000 0.416 69 V N 0.730 120.650 119.914 0.011 0.000 2.850 69 V HA 0.748 4.868 4.120 0.000 0.000 0.315 69 V C -0.459 175.641 176.094 0.010 0.000 1.064 69 V CA -0.531 61.778 62.300 0.016 0.000 0.979 69 V CB 1.934 33.767 31.823 0.017 0.000 1.039 69 V HN 0.376 nan 8.190 nan 0.000 0.452 70 V N 2.725 122.647 119.914 0.012 0.000 3.007 70 V HA 0.907 5.027 4.120 0.000 0.000 0.311 70 V C -0.541 175.559 176.094 0.009 0.000 1.120 70 V CA 0.286 62.592 62.300 0.009 0.000 0.980 70 V CB 2.061 33.889 31.823 0.008 0.000 1.033 70 V HN 1.685 nan 8.190 nan 0.000 0.429 71 c N 1.486 120.090 118.600 0.006 0.000 3.302 71 c HA 0.729 5.300 4.570 0.000 0.000 0.347 71 c C 0.429 174.520 174.090 0.001 0.000 1.218 71 c CA -0.308 56.024 56.329 0.004 0.000 1.234 71 c CB 1.062 43.574 42.510 0.003 0.000 1.551 71 c HN 1.208 nan 8.230 nan 0.000 0.501 72 G N 0.812 109.612 108.800 0.000 0.000 3.959 72 G HA2 0.566 4.527 3.960 0.000 0.000 0.298 72 G HA3 0.566 4.527 3.960 0.000 0.000 0.298 72 G C -0.657 174.240 174.900 -0.004 0.000 1.211 72 G CA -0.047 45.052 45.100 -0.003 0.000 1.001 72 G HN 0.636 nan 8.290 nan 0.000 0.561 73 L N -0.376 120.844 121.223 -0.004 0.000 2.354 73 L HA 0.463 4.803 4.340 0.000 0.000 0.264 73 L C -0.764 176.102 176.870 -0.006 0.000 1.008 73 L CA -1.149 53.688 54.840 -0.005 0.000 0.819 73 L CB 1.759 43.816 42.059 -0.003 0.000 1.339 73 L HN -0.129 nan 8.230 nan 0.000 0.420 74 D N 2.507 122.903 120.400 -0.007 0.000 2.488 74 D HA 0.150 4.790 4.640 0.000 0.000 0.238 74 D C 0.930 177.226 176.300 -0.007 0.000 1.138 74 D CA 0.312 54.307 54.000 -0.008 0.000 0.873 74 D CB 0.603 41.398 40.800 -0.008 0.000 1.183 74 D HN 0.533 nan 8.370 nan 0.000 0.458 75 L N 1.060 122.278 121.223 -0.007 0.000 3.905 75 L HA -0.346 3.994 4.340 0.000 0.000 0.437 75 L C 1.822 178.689 176.870 -0.005 0.000 1.152 75 L CA 0.195 55.032 54.840 -0.006 0.000 0.935 75 L CB -2.176 39.879 42.059 -0.006 0.000 1.841 75 L HN 0.644 nan 8.230 nan 0.000 0.998 76 c N -1.818 116.780 118.600 -0.005 0.000 2.472 76 c HA 0.051 4.621 4.570 0.000 0.000 0.278 76 c C 1.810 175.899 174.090 -0.003 0.000 1.447 76 c CA 0.473 56.800 56.329 -0.003 0.000 1.773 76 c CB -1.093 41.415 42.510 -0.002 0.000 1.793 76 c HN 0.820 nan 8.230 nan 0.000 0.544 77 N N 0.482 119.180 118.700 -0.003 0.000 2.451 77 N HA 0.122 4.862 4.740 0.000 0.000 0.264 77 N C -0.006 175.502 175.510 -0.004 0.000 1.167 77 N CA -0.077 52.971 53.050 -0.003 0.000 0.898 77 N CB -0.591 37.894 38.487 -0.003 0.000 1.176 77 N HN 0.749 nan 8.380 nan 0.000 0.507 91 R N 1.545 121.689 120.500 -0.595 0.000 2.778 91 R HA 0.717 5.057 4.340 0.000 0.000 0.277 91 R C -0.896 174.973 176.300 -0.718 0.000 0.977 91 R CA -0.591 55.216 56.100 -0.488 0.000 0.950 91 R CB 1.114 31.288 30.300 -0.211 0.000 1.165 91 R HN 0.622 nan 8.270 nan 0.000 0.474 92 Y N 0.025 120.319 120.300 -0.009 0.000 2.518 92 Y HA 0.323 4.873 4.550 0.000 0.000 0.150 92 Y C 0.310 176.204 175.900 -0.009 0.000 1.318 92 Y CA -0.615 57.477 58.100 -0.013 0.000 1.605 92 Y CB -0.309 38.138 38.460 -0.022 0.000 1.099 92 Y HN 0.283 nan 8.280 nan 0.000 0.380 93 L N 2.034 123.374 121.223 0.196 0.000 2.453 93 L HA 0.128 4.468 4.340 0.000 0.000 0.272 93 L C 0.090 177.002 176.870 0.070 0.000 1.182 93 L CA 0.223 55.121 54.840 0.097 0.000 0.858 93 L CB 0.279 42.381 42.059 0.072 0.000 1.120 93 L HN 0.385 nan 8.230 nan 0.000 0.474 94 E N 3.592 123.819 120.200 0.045 0.000 2.249 94 E HA 0.406 4.756 4.350 0.000 0.000 0.280 94 E C -1.436 175.185 176.600 0.035 0.000 1.016 94 E CA -0.539 55.881 56.400 0.033 0.000 0.830 94 E CB 0.849 30.560 29.700 0.018 0.000 1.081 94 E HN 0.694 nan 8.360 nan 0.000 0.395 95 c N 4.088 122.711 118.600 0.039 0.000 2.994 95 c HA 0.418 4.988 4.570 0.000 0.000 0.305 95 c C -0.322 173.795 174.090 0.045 0.000 1.251 95 c CA -1.072 55.283 56.329 0.043 0.000 1.478 95 c CB 0.855 43.398 42.510 0.056 0.000 1.922 95 c HN 0.657 nan 8.230 nan 0.000 0.472 96 I N 2.474 123.070 120.570 0.043 0.000 2.752 96 I HA 0.280 4.450 4.170 0.000 0.000 0.287 96 I C 0.618 176.779 176.117 0.074 0.000 1.188 96 I CA 1.230 62.562 61.300 0.053 0.000 1.427 96 I CB 0.602 38.631 38.000 0.049 0.000 1.365 96 I HN 0.737 nan 8.210 nan 0.000 0.585 97 S N 5.742 121.493 115.700 0.085 0.000 2.619 97 S HA 0.770 5.240 4.470 0.000 0.000 0.280 97 S C -0.704 173.962 174.600 0.110 0.000 1.150 97 S CA -0.401 57.866 58.200 0.111 0.000 0.978 97 S CB 0.754 64.032 63.200 0.131 0.000 1.041 97 S HN 0.904 nan 8.310 nan 0.000 0.485 98 c N 0.846 119.511 118.600 0.109 0.000 3.216 98 c HA 0.903 5.474 4.570 0.000 0.000 0.346 98 c C 1.005 175.135 174.090 0.067 0.000 1.384 98 c CA -0.029 56.356 56.329 0.094 0.000 1.208 98 c CB 0.384 42.941 42.510 0.079 0.000 1.483 98 c HN 2.039 nan 8.230 nan 0.000 0.453 99 G N 0.466 109.302 108.800 0.061 0.000 2.159 99 G HA2 0.052 4.012 3.960 0.000 0.000 0.227 99 G HA3 0.052 4.012 3.960 0.000 0.000 0.227 99 G C 0.088 174.985 174.900 -0.005 0.000 0.986 99 G CA 0.893 46.013 45.100 0.033 0.000 0.651 99 G HN 2.194 nan 8.290 nan 0.000 0.523 100 S N -0.160 115.577 115.700 0.061 0.000 2.608 100 S HA 0.546 5.016 4.470 0.000 0.000 0.261 100 S C 1.135 175.792 174.600 0.095 0.000 1.314 100 S CA 1.030 59.306 58.200 0.127 0.000 0.992 100 S CB 1.185 64.530 63.200 0.242 0.000 0.935 100 S HN 1.643 nan 8.310 nan 0.000 0.564 101 S N 1.910 117.677 115.700 0.111 0.000 2.714 101 S HA 0.020 4.490 4.470 0.000 0.000 0.318 101 S C -0.250 174.392 174.600 0.070 0.000 1.219 101 S CA 0.273 58.522 58.200 0.082 0.000 1.175 101 S CB -1.450 61.802 63.200 0.087 0.000 0.961 101 S HN 0.755 nan 8.310 nan 0.000 0.518 102 D N 2.754 123.189 120.400 0.057 0.000 2.755 102 D HA -0.203 4.437 4.640 0.000 0.000 0.227 102 D C -0.436 175.894 176.300 0.050 0.000 1.211 102 D CA 0.936 54.966 54.000 0.049 0.000 0.663 102 D CB -0.685 40.139 40.800 0.040 0.000 0.983 102 D HN 0.596 nan 8.370 nan 0.000 0.407 103 M N 0.664 120.299 119.600 0.059 0.000 2.746 103 M HA 0.191 4.671 4.480 0.000 0.000 0.209 103 M C -0.283 176.051 176.300 0.057 0.000 1.077 103 M CA -0.566 54.767 55.300 0.054 0.000 0.695 103 M CB 0.906 33.543 32.600 0.061 0.000 1.416 103 M HN -0.075 nan 8.290 nan 0.000 0.459 104 S N 0.298 116.029 115.700 0.052 0.000 2.558 104 S HA -0.036 4.434 4.470 0.000 0.000 0.291 104 S C 1.514 176.144 174.600 0.051 0.000 1.306 104 S CA 0.042 58.277 58.200 0.058 0.000 1.056 104 S CB 0.343 63.576 63.200 0.054 0.000 0.836 104 S HN 0.859 nan 8.310 nan 0.000 0.504 105 c N 3.807 122.443 118.600 0.060 0.000 2.410 105 c HA -0.071 4.499 4.570 0.000 0.000 0.281 105 c C 2.477 176.574 174.090 0.011 0.000 1.318 105 c CA 0.953 57.307 56.329 0.042 0.000 1.776 105 c CB -1.419 41.121 42.510 0.050 0.000 1.942 105 c HN 0.955 nan 8.230 nan 0.000 0.508 106 E N 0.600 120.797 120.200 -0.006 0.000 2.150 106 E HA -0.226 4.124 4.350 0.000 0.000 0.193 106 E C 2.009 178.599 176.600 -0.017 0.000 0.985 106 E CA 1.018 57.407 56.400 -0.019 0.000 0.814 106 E CB -0.441 29.247 29.700 -0.020 0.000 0.752 106 E HN 0.661 nan 8.360 nan 0.000 0.466 107 R N 0.334 120.830 120.500 -0.005 0.000 2.254 107 R HA 0.092 4.432 4.340 0.000 0.000 0.193 107 R C 2.103 178.397 176.300 -0.010 0.000 0.929 107 R CA 0.663 56.753 56.100 -0.016 0.000 1.038 107 R CB 0.252 30.549 30.300 -0.006 0.000 1.009 107 R HN 0.236 nan 8.270 nan 0.000 0.512 108 G N 0.234 109.044 108.800 0.017 0.000 2.939 108 G HA2 0.001 3.961 3.960 0.000 0.000 0.210 108 G HA3 0.001 3.961 3.960 0.000 0.000 0.210 108 G C 0.289 175.229 174.900 0.067 0.000 1.160 108 G CA -0.401 44.723 45.100 0.040 0.000 0.770 108 G HN 0.109 nan 8.290 nan 0.000 0.543 109 R N -0.180 120.362 120.500 0.070 0.000 2.566 109 R HA 0.107 4.447 4.340 0.000 0.000 0.273 109 R C 0.654 177.126 176.300 0.286 0.000 0.981 109 R CA 0.613 56.806 56.100 0.156 0.000 1.091 109 R CB 0.073 30.463 30.300 0.150 0.000 0.924 109 R HN 0.504 nan 8.270 nan 0.000 0.411 110 H N -1.392 117.688 119.070 0.017 0.000 4.199 110 H HA -0.179 4.377 4.556 0.000 0.000 0.124 110 H C -0.543 174.796 175.328 0.017 0.000 0.666 110 H CA 1.047 57.104 56.048 0.015 0.000 1.223 110 H CB -0.909 28.859 29.762 0.010 0.000 0.616 110 H HN 0.617 nan 8.280 nan 0.000 0.619 111 Q N 1.841 121.723 119.800 0.135 0.000 2.286 111 Q HA 0.385 4.725 4.340 0.000 0.000 0.267 111 Q C 0.375 176.413 176.000 0.064 0.000 1.028 111 Q CA 0.485 56.338 55.803 0.083 0.000 0.901 111 Q CB 0.981 29.763 28.738 0.073 0.000 1.183 111 Q HN 0.466 nan 8.270 nan 0.000 0.392 112 S N 3.401 119.128 115.700 0.046 0.000 2.681 112 S HA 0.754 5.224 4.470 0.000 0.000 0.299 112 S C -0.698 173.924 174.600 0.036 0.000 1.113 112 S CA -0.900 57.322 58.200 0.036 0.000 1.013 112 S CB 1.326 64.538 63.200 0.020 0.000 1.076 112 S HN 0.610 nan 8.310 nan 0.000 0.534 113 L N 1.214 122.460 121.223 0.039 0.000 2.505 113 L HA 0.426 4.766 4.340 0.000 0.000 0.266 113 L C -1.220 175.673 176.870 0.037 0.000 0.954 113 L CA -0.478 54.385 54.840 0.039 0.000 0.852 113 L CB 2.199 44.292 42.059 0.057 0.000 1.282 113 L HN 0.862 nan 8.230 nan 0.000 0.403 114 Q N 2.898 122.714 119.800 0.026 0.000 2.307 114 Q HA 0.243 4.583 4.340 0.000 0.000 0.259 114 Q C -0.492 175.539 176.000 0.052 0.000 0.998 114 Q CA -0.304 55.515 55.803 0.028 0.000 0.923 114 Q CB 1.068 29.802 28.738 -0.007 0.000 1.196 114 Q HN 0.570 nan 8.270 nan 0.000 0.416 115 c N 2.779 121.429 118.600 0.083 0.000 2.611 115 c HA -0.000 4.570 4.570 0.000 0.000 0.416 115 c C 1.644 175.839 174.090 0.174 0.000 1.366 115 c CA -0.120 56.276 56.329 0.111 0.000 1.761 115 c CB -0.130 42.446 42.510 0.109 0.000 2.619 115 c HN 0.895 nan 8.230 nan 0.000 0.606 116 R N 0.847 121.436 120.500 0.149 0.000 2.275 116 R HA 0.076 4.416 4.340 0.000 0.000 0.199 116 R C 0.444 176.918 176.300 0.290 0.000 0.989 116 R CA 0.512 56.718 56.100 0.178 0.000 1.016 116 R CB 0.117 30.475 30.300 0.097 0.000 0.918 116 R HN 0.672 nan 8.270 nan 0.000 0.473 117 S N -0.347 115.460 115.700 0.177 0.000 2.536 117 S HA 0.304 4.774 4.470 0.000 0.000 0.298 117 S C -2.132 172.232 174.600 -0.392 0.000 1.083 117 S CA -1.523 56.635 58.200 -0.070 0.000 0.995 117 S CB 1.979 65.121 63.200 -0.096 0.000 1.058 117 S HN -0.142 nan 8.310 nan 0.000 0.488 118 P HA -0.054 nan 4.420 nan 0.000 0.217 118 P C 0.546 177.584 177.300 -0.436 0.000 1.150 118 P CA 1.056 63.619 63.100 -0.895 0.000 0.832 118 P CB 0.184 31.405 31.700 -0.797 0.000 0.787 119 E N -0.464 119.477 120.200 -0.432 0.000 2.285 119 E HA -0.047 4.303 4.350 0.000 0.000 0.194 119 E C 0.440 176.842 176.600 -0.331 0.000 0.997 119 E CA 0.365 56.468 56.400 -0.494 0.000 0.845 119 E CB -0.587 28.538 29.700 -0.959 0.000 0.782 119 E HN 0.447 nan 8.360 nan 0.000 0.491 120 E N 1.484 121.565 120.200 -0.199 0.000 2.414 120 E HA 0.020 4.370 4.350 0.000 0.000 0.263 120 E C -0.089 176.512 176.600 0.001 0.000 1.000 120 E CA 0.361 56.739 56.400 -0.037 0.000 0.914 120 E CB 0.496 30.201 29.700 0.009 0.000 0.948 120 E HN 0.180 nan 8.360 nan 0.000 0.444 121 Q N 0.946 120.773 119.800 0.045 0.000 2.418 121 Q HA 0.368 4.708 4.340 0.000 0.000 0.276 121 Q C -0.926 175.106 176.000 0.054 0.000 1.081 121 Q CA -0.972 54.859 55.803 0.046 0.000 0.864 121 Q CB 1.798 30.569 28.738 0.054 0.000 1.384 121 Q HN 0.551 nan 8.270 nan 0.000 0.467 122 c N 1.726 120.356 118.600 0.051 0.000 2.576 122 c HA 0.309 4.879 4.570 0.000 0.000 0.401 122 c C -0.026 174.099 174.090 0.058 0.000 1.314 122 c CA -0.531 55.832 56.329 0.056 0.000 1.855 122 c CB -0.947 41.594 42.510 0.052 0.000 2.537 122 c HN 0.494 nan 8.230 nan 0.000 0.578 123 L N 3.294 124.555 121.223 0.063 0.000 2.317 123 L HA 0.457 4.797 4.340 0.000 0.000 0.281 123 L C -0.409 176.502 176.870 0.069 0.000 1.024 123 L CA 0.413 55.288 54.840 0.058 0.000 0.810 123 L CB 1.644 43.735 42.059 0.053 0.000 1.240 123 L HN 0.735 nan 8.230 nan 0.000 0.427 124 D N 2.417 122.864 120.400 0.079 0.000 2.696 124 D HA 0.452 5.092 4.640 0.000 0.000 0.251 124 D C -1.340 175.024 176.300 0.108 0.000 1.188 124 D CA -0.237 53.826 54.000 0.104 0.000 0.876 124 D CB 2.176 43.059 40.800 0.139 0.000 1.334 124 D HN 0.204 nan 8.370 nan 0.000 0.540 125 V N 4.590 124.555 119.914 0.086 0.000 2.577 125 V HA 0.801 4.921 4.120 0.000 0.000 0.303 125 V C -1.650 174.482 176.094 0.063 0.000 1.042 125 V CA -0.562 61.772 62.300 0.056 0.000 0.872 125 V CB 1.613 33.434 31.823 -0.004 0.000 0.998 125 V HN 0.458 nan 8.190 nan 0.000 0.423 126 V N 5.285 125.231 119.914 0.052 0.000 2.638 126 V HA 0.837 4.957 4.120 0.000 0.000 0.306 126 V C -0.499 175.518 176.094 -0.128 0.000 1.052 126 V CA 0.230 62.538 62.300 0.013 0.000 0.885 126 V CB 2.359 34.306 31.823 0.208 0.000 0.999 126 V HN 1.026 nan 8.190 nan 0.000 0.424 127 T N 6.258 120.700 114.554 -0.187 0.000 2.809 127 T HA 0.471 4.822 4.350 0.000 0.000 0.284 127 T C -1.142 173.448 174.700 -0.183 0.000 0.992 127 T CA -0.144 61.831 62.100 -0.208 0.000 0.957 127 T CB 0.317 69.141 68.868 -0.072 0.000 0.942 127 T HN 0.857 nan 8.240 nan 0.000 0.439 128 H N 2.245 121.179 119.070 -0.226 0.000 2.466 128 H HA 0.321 4.877 4.556 0.000 0.000 0.338 128 H C -1.373 173.833 175.328 -0.203 0.000 1.091 128 H CA -0.775 55.245 56.048 -0.047 0.000 1.207 128 H CB 0.925 30.790 29.762 0.170 0.000 1.466 128 H HN 0.629 nan 8.280 nan 0.000 0.493 129 W N 6.153 127.371 121.300 -0.136 0.000 2.361 129 W HA 0.395 5.055 4.660 0.000 0.000 0.309 129 W C 0.062 176.661 176.519 0.133 0.000 1.122 129 W CA -0.361 56.998 57.345 0.024 0.000 1.208 129 W CB 0.670 30.118 29.460 -0.020 0.000 1.246 129 W HN 0.371 nan 8.180 nan 0.000 0.490 140 D N 1.805 122.152 120.400 -0.088 0.000 2.757 140 D HA 0.385 5.025 4.640 0.000 0.000 0.249 140 D C -1.435 174.932 176.300 0.112 0.000 1.168 140 D CA -0.335 53.670 54.000 0.009 0.000 0.870 140 D CB 2.089 42.884 40.800 -0.008 0.000 1.411 140 D HN 0.532 nan 8.370 nan 0.000 0.525 141 D N 1.406 121.833 120.400 0.045 0.000 2.232 141 D HA 0.253 4.893 4.640 0.000 0.000 0.242 141 D C -0.119 176.095 176.300 -0.144 0.000 1.093 141 D CA -0.160 53.820 54.000 -0.033 0.000 0.845 141 D CB 1.515 42.312 40.800 -0.005 0.000 1.124 141 D HN 0.089 nan 8.370 nan 0.000 0.467 142 R N 2.582 122.901 120.500 -0.301 0.000 2.494 142 R HA 0.384 4.724 4.340 0.000 0.000 0.305 142 R C -0.977 174.971 176.300 -0.586 0.000 0.959 142 R CA -0.580 55.347 56.100 -0.289 0.000 0.864 142 R CB 0.807 31.044 30.300 -0.104 0.000 1.159 142 R HN 0.515 nan 8.270 nan 0.000 0.446 143 H N 4.573 123.656 119.070 0.021 0.000 2.679 143 H HA 0.410 4.966 4.556 0.000 0.000 0.360 143 H C -1.293 174.023 175.328 -0.020 0.000 1.105 143 H CA -0.772 55.287 56.048 0.017 0.000 1.196 143 H CB 2.220 32.005 29.762 0.039 0.000 1.636 143 H HN 0.407 nan 8.280 nan 0.000 0.531 144 L N 2.549 123.816 121.223 0.074 0.000 2.505 144 L HA 0.450 4.790 4.340 0.000 0.000 0.266 144 L C -1.178 175.708 176.870 0.027 0.000 0.954 144 L CA -0.331 54.501 54.840 -0.014 0.000 0.852 144 L CB 1.813 43.787 42.059 -0.142 0.000 1.282 144 L HN 0.522 nan 8.230 nan 0.000 0.403 145 R N 3.285 123.810 120.500 0.043 0.000 2.637 145 R HA 0.937 5.277 4.340 0.000 0.000 0.291 145 R C -0.366 175.992 176.300 0.097 0.000 0.963 145 R CA -0.378 55.764 56.100 0.070 0.000 0.901 145 R CB 2.078 32.425 30.300 0.078 0.000 1.160 145 R HN 0.894 nan 8.270 nan 0.000 0.457 146 G N 0.634 109.498 108.800 0.107 0.000 2.435 146 G HA2 0.258 4.218 3.960 0.000 0.000 0.296 146 G HA3 0.258 4.218 3.960 0.000 0.000 0.296 146 G C -1.409 173.558 174.900 0.112 0.000 1.240 146 G CA -0.499 44.687 45.100 0.144 0.000 0.872 146 G HN 0.606 nan 8.290 nan 0.000 0.480 147 c N -0.193 118.478 118.600 0.118 0.000 2.366 147 c HA 1.005 5.575 4.570 0.000 0.000 0.345 147 c C 0.821 174.967 174.090 0.092 0.000 1.209 147 c CA 0.726 57.111 56.329 0.093 0.000 2.050 147 c CB 0.486 43.047 42.510 0.085 0.000 2.359 147 c HN 1.385 nan 8.230 nan 0.000 0.527 148 G N 0.636 109.484 108.800 0.080 0.000 2.547 148 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 148 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 148 G C -2.191 172.782 174.900 0.120 0.000 1.471 148 G CA -0.354 44.793 45.100 0.079 0.000 0.798 148 G HN 0.714 nan 8.290 nan 0.000 0.504 149 Y N 1.001 121.262 120.300 -0.066 0.000 2.329 149 Y HA 0.689 5.239 4.550 0.000 0.000 0.328 149 Y C -1.475 174.336 175.900 -0.147 0.000 0.992 149 Y CA -1.075 56.970 58.100 -0.090 0.000 1.151 149 Y CB 1.175 39.590 38.460 -0.076 0.000 1.150 149 Y HN 0.455 nan 8.280 nan 0.000 0.450 150 L N 7.915 128.908 121.223 -0.383 0.000 2.371 150 L HA 0.613 4.953 4.340 0.000 0.000 0.262 150 L C -2.385 174.134 176.870 -0.584 0.000 1.006 150 L CA -2.366 52.115 54.840 -0.599 0.000 0.818 150 L CB 1.664 43.353 42.059 -0.617 0.000 1.354 150 L HN 0.527 nan 8.230 nan 0.000 0.415 151 P HA 0.194 nan 4.420 nan 0.000 0.268 151 P C 0.565 177.610 177.300 -0.425 0.000 1.204 151 P CA 0.398 63.251 63.100 -0.412 0.000 0.768 151 P CB 0.815 32.333 31.700 -0.304 0.000 0.842 152 G N 1.328 109.998 108.800 -0.216 0.000 2.142 152 G HA2 -0.174 3.786 3.960 0.000 0.000 0.225 152 G HA3 -0.174 3.786 3.960 0.000 0.000 0.225 152 G C -0.084 174.786 174.900 -0.049 0.000 1.015 152 G CA -0.366 44.676 45.100 -0.096 0.000 0.716 152 G HN 0.693 nan 8.290 nan 0.000 0.508 153 c N 1.494 120.068 118.600 -0.043 0.000 2.435 153 c HA 0.830 5.401 4.570 0.000 0.000 0.333 153 c C -0.917 173.192 174.090 0.032 0.000 1.202 153 c CA -1.136 55.191 56.329 -0.003 0.000 1.830 153 c CB 1.575 44.084 42.510 -0.002 0.000 2.326 153 c HN 0.546 nan 8.230 nan 0.000 0.507 154 P HA 0.647 nan 4.420 nan 0.000 0.276 154 P C -0.383 176.934 177.300 0.029 0.000 1.261 154 P CA 0.268 63.386 63.100 0.031 0.000 0.800 154 P CB 1.028 32.749 31.700 0.036 0.000 1.066 155 G N -0.998 107.819 108.800 0.028 0.000 2.358 155 G HA2 0.318 4.278 3.960 0.000 0.000 0.303 155 G HA3 0.318 4.278 3.960 0.000 0.000 0.303 155 G C -1.509 173.395 174.900 0.006 0.000 1.537 155 G CA -0.644 44.473 45.100 0.029 0.000 0.928 155 G HN 0.446 nan 8.290 nan 0.000 0.656 156 S N -0.081 115.630 115.700 0.018 0.000 2.541 156 S HA 0.748 5.218 4.470 0.000 0.000 0.283 156 S C -0.025 174.457 174.600 -0.197 0.000 1.196 156 S CA -0.579 57.593 58.200 -0.047 0.000 1.062 156 S CB 1.223 64.550 63.200 0.212 0.000 1.009 156 S HN 0.628 nan 8.310 nan 0.000 0.502 157 N N 0.046 118.396 118.700 -0.584 0.000 2.287 157 N HA 0.762 5.502 4.740 0.000 0.000 0.289 157 N C -0.372 174.723 175.510 -0.690 0.000 1.066 157 N CA -0.754 52.034 53.050 -0.437 0.000 0.841 157 N CB 2.260 40.583 38.487 -0.274 0.000 1.599 157 N HN 0.766 nan 8.380 nan 0.000 0.476 158 G N 0.250 108.937 108.800 -0.188 0.000 2.430 158 G HA2 0.575 4.535 3.960 0.000 0.000 0.300 158 G HA3 0.575 4.535 3.960 0.000 0.000 0.300 158 G C -2.357 172.746 174.900 0.338 0.000 1.330 158 G CA -0.636 44.502 45.100 0.063 0.000 0.813 158 G HN 0.446 nan 8.290 nan 0.000 0.487 159 F N 1.468 121.584 119.950 0.275 0.000 2.635 159 F HA 0.707 5.234 4.527 0.000 0.000 0.314 159 F C -1.201 174.887 175.800 0.479 0.000 1.119 159 F CA -0.731 57.459 58.000 0.317 0.000 1.000 159 F CB 1.909 41.056 39.000 0.245 0.000 1.278 159 F HN 0.916 nan 8.300 nan 0.000 0.446 160 H N 3.230 121.844 119.070 -0.760 0.000 2.930 160 H HA 0.648 5.204 4.556 0.000 0.000 0.371 160 H C -1.789 172.999 175.328 -0.900 0.000 1.169 160 H CA -0.849 54.763 56.048 -0.726 0.000 1.157 160 H CB 1.788 31.428 29.762 -0.202 0.000 1.789 160 H HN 0.746 nan 8.280 nan 0.000 0.547 161 N N 0.880 119.249 118.700 -0.551 0.000 3.379 161 N HA 0.108 4.848 4.740 0.000 0.000 0.350 161 N C 0.207 175.685 175.510 -0.053 0.000 1.553 161 N CA -0.806 52.068 53.050 -0.292 0.000 0.712 161 N CB 0.026 38.460 38.487 -0.090 0.000 1.880 161 N HN 0.457 nan 8.380 nan 0.000 0.648 162 N N -1.161 117.557 118.700 0.031 0.000 2.453 162 N HA -0.041 4.699 4.740 0.000 0.000 0.183 162 N C -0.480 175.138 175.510 0.181 0.000 1.041 162 N CA 1.134 54.276 53.050 0.154 0.000 0.900 162 N CB -0.163 38.529 38.487 0.340 0.000 0.961 162 N HN 0.582 nan 8.380 nan 0.000 0.443 163 D N -2.727 117.788 120.400 0.191 0.000 2.454 163 D HA 0.149 4.789 4.640 0.000 0.000 0.214 163 D C -0.315 176.091 176.300 0.177 0.000 1.088 163 D CA 0.345 54.500 54.000 0.259 0.000 0.855 163 D CB 0.732 41.749 40.800 0.362 0.000 1.025 163 D HN -0.041 nan 8.370 nan 0.000 0.502 164 T N -0.274 114.295 114.554 0.025 0.000 2.900 164 T HA 0.496 4.846 4.350 0.000 0.000 0.303 164 T C -1.583 173.061 174.700 -0.094 0.000 1.142 164 T CA -0.759 61.179 62.100 -0.271 0.000 1.007 164 T CB 2.016 70.679 68.868 -0.342 0.000 1.156 164 T HN 0.048 nan 8.240 nan 0.000 0.490 165 F N 2.485 122.170 119.950 -0.442 0.000 2.653 165 F HA 0.449 4.976 4.527 0.000 0.000 0.327 165 F C -1.130 174.479 175.800 -0.319 0.000 1.195 165 F CA -0.721 57.136 58.000 -0.237 0.000 0.993 165 F CB 1.142 40.064 39.000 -0.130 0.000 1.259 165 F HN 0.583 nan 8.300 nan 0.000 0.478 166 H N 6.519 125.437 119.070 -0.252 0.000 2.489 166 H HA 0.442 4.998 4.556 0.000 0.000 0.343 166 H C -1.590 173.484 175.328 -0.422 0.000 1.086 166 H CA -0.603 55.238 56.048 -0.345 0.000 1.198 166 H CB 2.351 31.988 29.762 -0.208 0.000 1.490 166 H HN 0.677 nan 8.280 nan 0.000 0.504 167 F N 2.696 122.374 119.950 -0.452 0.000 2.581 167 F HA 0.451 4.978 4.527 0.000 0.000 0.311 167 F C -1.613 174.102 175.800 -0.141 0.000 1.113 167 F CA -0.757 57.047 58.000 -0.326 0.000 0.935 167 F CB 1.717 40.445 39.000 -0.453 0.000 1.232 167 F HN 0.374 nan 8.300 nan 0.000 0.445 168 L N 6.256 127.133 121.223 -0.576 0.000 2.438 168 L HA 0.550 4.890 4.340 0.000 0.000 0.270 168 L C -1.645 175.000 176.870 -0.375 0.000 0.972 168 L CA -0.484 54.182 54.840 -0.290 0.000 0.831 168 L CB 1.387 43.339 42.059 -0.178 0.000 1.273 168 L HN 0.504 nan 8.230 nan 0.000 0.405 169 K N 4.686 125.044 120.400 -0.070 0.000 2.463 169 K HA 0.569 4.889 4.320 0.000 0.000 0.255 169 K C -1.469 175.156 176.600 0.042 0.000 0.942 169 K CA -0.427 55.879 56.287 0.031 0.000 0.814 169 K CB 1.548 34.212 32.500 0.273 0.000 1.122 169 K HN 0.797 nan 8.250 nan 0.000 0.425 170 c N 1.658 120.272 118.600 0.024 0.000 2.634 170 c HA 0.913 5.483 4.570 0.000 0.000 0.313 170 c C 0.161 174.276 174.090 0.041 0.000 1.198 170 c CA -1.124 55.223 56.329 0.031 0.000 1.605 170 c CB -0.212 42.305 42.510 0.011 0.000 2.196 170 c HN 0.948 nan 8.230 nan 0.000 0.486 171 c N 2.502 121.129 118.600 0.045 0.000 3.321 171 c HA 0.836 5.406 4.570 0.000 0.000 0.329 171 c C -0.314 173.800 174.090 0.039 0.000 1.394 171 c CA -0.248 56.107 56.329 0.044 0.000 1.291 171 c CB 1.332 43.871 42.510 0.050 0.000 1.606 171 c HN 1.111 nan 8.230 nan 0.000 0.463 172 N N -0.127 118.593 118.700 0.034 0.000 2.241 172 N HA 0.238 4.978 4.740 0.000 0.000 0.238 172 N C -0.109 175.416 175.510 0.025 0.000 1.244 172 N CA 0.437 53.504 53.050 0.027 0.000 0.880 172 N CB 0.321 38.820 38.487 0.021 0.000 1.179 172 N HN 1.069 nan 8.380 nan 0.000 0.513 173 T N -3.001 111.569 114.554 0.026 0.000 2.945 173 T HA 0.445 4.795 4.350 0.000 0.000 0.286 173 T C 0.108 174.822 174.700 0.022 0.000 1.025 173 T CA -0.521 61.592 62.100 0.022 0.000 1.039 173 T CB 0.987 69.866 68.868 0.019 0.000 1.068 173 T HN 0.042 nan 8.240 nan 0.000 0.497 174 T N 2.652 117.217 114.554 0.018 0.000 2.905 174 T HA 0.103 4.453 4.350 0.000 0.000 0.299 174 T C 0.831 175.537 174.700 0.010 0.000 1.024 174 T CA 0.165 62.274 62.100 0.015 0.000 1.151 174 T CB -0.146 68.728 68.868 0.009 0.000 0.987 174 T HN 0.826 nan 8.240 nan 0.000 0.535 175 K N -0.001 120.406 120.400 0.011 0.000 2.971 175 K HA -0.264 4.057 4.320 0.000 0.000 0.265 175 K C 1.687 178.290 176.600 0.006 0.000 1.052 175 K CA 0.716 57.005 56.287 0.003 0.000 0.780 175 K CB -1.950 30.539 32.500 -0.019 0.000 1.214 175 K HN 0.930 nan 8.250 nan 0.000 0.478 176 c N 0.818 119.429 118.600 0.018 0.000 2.419 176 c HA -0.047 4.523 4.570 0.000 0.000 0.283 176 c C 1.839 175.948 174.090 0.032 0.000 1.373 176 c CA 0.857 57.200 56.329 0.023 0.000 1.781 176 c CB -0.768 41.761 42.510 0.031 0.000 1.886 176 c HN 0.602 nan 8.230 nan 0.000 0.520 177 N N 2.211 120.935 118.700 0.038 0.000 2.515 177 N HA -0.058 4.682 4.740 0.000 0.000 0.191 177 N C 0.362 175.896 175.510 0.040 0.000 1.182 177 N CA 0.441 53.522 53.050 0.050 0.000 0.879 177 N CB -0.922 37.601 38.487 0.060 0.000 0.984 177 N HN 0.903 nan 8.380 nan 0.000 0.453 178 E N -0.092 120.119 120.200 0.019 0.000 2.408 178 E HA 0.446 4.796 4.350 0.000 0.000 0.259 178 E C 0.350 176.958 176.600 0.014 0.000 1.110 178 E CA -0.345 56.056 56.400 0.002 0.000 0.929 178 E CB 0.715 30.388 29.700 -0.044 0.000 0.971 178 E HN 0.214 nan 8.360 nan 0.000 0.438 179 G N 1.157 109.970 108.800 0.022 0.000 2.357 179 G HA2 -0.022 3.938 3.960 0.000 0.000 0.643 179 G HA3 -0.022 3.938 3.960 0.000 0.000 0.643 179 G C -2.903 172.014 174.900 0.029 0.000 1.358 179 G CA -0.632 44.483 45.100 0.025 0.000 0.986 179 G HN 0.574 nan 8.290 nan 0.000 0.620 180 P HA 0.247 nan 4.420 nan 0.000 0.267 180 P C 0.801 178.088 177.300 -0.021 0.000 1.201 180 P CA -0.173 62.925 63.100 -0.004 0.000 0.775 180 P CB 0.352 32.042 31.700 -0.015 0.000 0.854 181 I N 1.959 122.497 120.570 -0.053 0.000 2.906 181 I HA -0.151 4.019 4.170 0.000 0.000 0.301 181 I C 1.338 177.425 176.117 -0.050 0.000 1.221 181 I CA 0.267 61.512 61.300 -0.091 0.000 1.435 181 I CB -0.879 36.999 38.000 -0.203 0.000 1.345 181 I HN 0.382 nan 8.210 nan 0.000 0.558 182 L N 8.093 129.308 121.223 -0.014 0.000 2.462 182 L HA 0.072 4.412 4.340 0.000 0.000 0.272 182 L C 0.383 177.270 176.870 0.029 0.000 1.166 182 L CA 0.421 55.244 54.840 -0.028 0.000 0.880 182 L CB 0.156 42.165 42.059 -0.083 0.000 1.142 182 L HN 0.604 nan 8.230 nan 0.000 0.473 183 E N 3.715 123.877 120.200 -0.064 0.000 2.222 183 E HA 0.097 4.447 4.350 0.000 0.000 0.267 183 E C 0.220 176.629 176.600 -0.318 0.000 0.884 183 E CA -0.749 55.573 56.400 -0.129 0.000 0.764 183 E CB 2.204 31.820 29.700 -0.141 0.000 1.169 183 E HN 0.545 nan 8.360 nan 0.000 0.413 184 L N 3.184 124.050 121.223 -0.595 0.000 2.079 184 L HA -0.187 4.153 4.340 0.000 0.000 0.210 184 L C 1.676 178.201 176.870 -0.575 0.000 1.081 184 L CA 1.936 56.197 54.840 -0.965 0.000 0.752 184 L CB -0.198 41.061 42.059 -1.334 0.000 0.896 184 L HN 0.544 nan 8.230 nan 0.000 0.433 185 E N -0.286 119.673 120.200 -0.403 0.000 2.333 185 E HA -0.207 4.143 4.350 0.000 0.000 0.198 185 E C 1.410 177.881 176.600 -0.217 0.000 1.007 185 E CA 1.302 57.540 56.400 -0.270 0.000 0.845 185 E CB -0.701 28.879 29.700 -0.201 0.000 0.766 185 E HN 0.753 nan 8.360 nan 0.000 0.507 186 N N 0.204 118.769 118.700 -0.225 0.000 2.336 186 N HA 0.016 4.756 4.740 0.000 0.000 0.189 186 N C -0.479 174.926 175.510 -0.175 0.000 1.113 186 N CA -0.256 52.693 53.050 -0.169 0.000 0.858 186 N CB 0.320 38.721 38.487 -0.143 0.000 0.970 186 N HN -0.082 nan 8.380 nan 0.000 0.471 187 L N 2.035 123.117 121.223 -0.235 0.000 2.255 187 L HA 0.401 4.741 4.340 0.000 0.000 0.289 187 L C -2.167 174.604 176.870 -0.166 0.000 1.046 187 L CA -2.510 52.206 54.840 -0.207 0.000 0.816 187 L CB 0.692 42.581 42.059 -0.283 0.000 1.197 187 L HN -0.177 nan 8.230 nan 0.000 0.427 188 P HA 0.066 nan 4.420 nan 0.000 0.267 188 P C -0.535 176.722 177.300 -0.071 0.000 1.200 188 P CA -0.434 62.617 63.100 -0.080 0.000 0.772 188 P CB 0.449 32.117 31.700 -0.053 0.000 0.855 189 Q N 1.582 121.346 119.800 -0.060 0.000 2.333 189 Q HA -0.034 4.306 4.340 0.000 0.000 0.299 189 Q C 1.359 177.345 176.000 -0.024 0.000 1.067 189 Q CA 0.810 56.589 55.803 -0.041 0.000 0.943 189 Q CB 0.080 28.796 28.738 -0.037 0.000 1.233 189 Q HN 0.320 nan 8.270 nan 0.000 0.401 190 N N 0.977 119.670 118.700 -0.011 0.000 2.395 190 N HA 0.004 4.744 4.740 0.000 0.000 0.175 190 N C 0.899 176.406 175.510 -0.006 0.000 1.029 190 N CA 1.032 54.082 53.050 -0.000 0.000 0.897 190 N CB 0.446 38.942 38.487 0.014 0.000 0.991 190 N HN 0.809 nan 8.380 nan 0.000 0.441 191 G N 0.793 109.584 108.800 -0.015 0.000 2.383 191 G HA2 -0.319 3.641 3.960 0.000 0.000 0.229 191 G HA3 -0.319 3.641 3.960 0.000 0.000 0.229 191 G C 0.437 175.321 174.900 -0.025 0.000 1.089 191 G CA 0.441 45.530 45.100 -0.018 0.000 0.640 191 G HN 0.510 nan 8.290 nan 0.000 0.510 192 R N 2.262 122.749 120.500 -0.021 0.000 2.643 192 R HA 0.562 4.903 4.340 0.000 0.000 0.270 192 R C 0.410 176.672 176.300 -0.062 0.000 1.061 192 R CA 0.681 56.761 56.100 -0.033 0.000 1.107 192 R CB 0.250 30.540 30.300 -0.017 0.000 0.999 192 R HN 0.703 nan 8.270 nan 0.000 0.460 193 Q N 2.385 122.128 119.800 -0.094 0.000 2.379 193 Q HA 0.587 4.927 4.340 0.000 0.000 0.278 193 Q C -1.369 174.505 176.000 -0.211 0.000 1.068 193 Q CA -1.027 54.681 55.803 -0.158 0.000 0.816 193 Q CB 1.795 30.428 28.738 -0.176 0.000 1.387 193 Q HN 0.572 nan 8.270 nan 0.000 0.413 194 c N 0.425 118.858 118.600 -0.279 0.000 3.154 194 c HA 0.615 5.185 4.570 0.000 0.000 0.312 194 c C -0.986 172.870 174.090 -0.391 0.000 1.349 194 c CA -0.696 55.476 56.329 -0.262 0.000 1.518 194 c CB 1.263 43.684 42.510 -0.147 0.000 1.934 194 c HN 0.886 nan 8.230 nan 0.000 0.462 195 Y N 0.777 121.012 120.300 -0.108 0.000 2.307 195 Y HA 0.488 5.038 4.550 0.000 0.000 0.324 195 Y C 0.797 176.589 175.900 -0.180 0.000 1.238 195 Y CA 0.298 58.314 58.100 -0.141 0.000 1.280 195 Y CB 1.150 39.590 38.460 -0.035 0.000 1.248 195 Y HN 0.619 nan 8.280 nan 0.000 0.508 196 S N 2.682 118.321 115.700 -0.101 0.000 2.561 196 S HA 0.769 5.239 4.470 0.000 0.000 0.303 196 S C -0.884 173.751 174.600 0.058 0.000 1.110 196 S CA -0.482 57.654 58.200 -0.106 0.000 1.034 196 S CB 0.102 63.100 63.200 -0.336 0.000 1.010 196 S HN 0.930 nan 8.310 nan 0.000 0.482 197 c N 3.242 121.904 118.600 0.104 0.000 3.318 197 c HA 0.882 5.452 4.570 0.000 0.000 0.322 197 c C -1.741 172.417 174.090 0.113 0.000 1.398 197 c CA -0.755 55.643 56.329 0.115 0.000 1.339 197 c CB 1.413 43.954 42.510 0.052 0.000 1.668 197 c HN 0.957 nan 8.230 nan 0.000 0.462 198 K N 1.609 122.054 120.400 0.075 0.000 2.656 198 K HA 0.572 4.892 4.320 0.000 0.000 0.253 198 K C -0.087 176.428 176.600 -0.142 0.000 1.002 198 K CA 0.820 57.141 56.287 0.056 0.000 0.880 198 K CB 1.216 33.861 32.500 0.241 0.000 1.232 198 K HN 2.388 nan 8.250 nan 0.000 0.456 199 G N 2.758 111.205 108.800 -0.589 0.000 2.255 199 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 199 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 199 G C -1.394 173.030 174.900 -0.794 0.000 1.307 199 G CA -0.856 43.640 45.100 -1.006 0.000 1.162 199 G HN 0.493 nan 8.290 nan 0.000 0.494 200 Q N -0.122 119.412 119.800 -0.444 0.000 2.312 200 Q HA 0.533 4.873 4.340 0.000 0.000 0.236 200 Q C 0.111 175.937 176.000 -0.290 0.000 0.965 200 Q CA 0.018 55.620 55.803 -0.336 0.000 0.894 200 Q CB 1.154 29.663 28.738 -0.381 0.000 1.225 200 Q HN 0.374 nan 8.270 nan 0.000 0.478 201 S N 1.043 116.601 115.700 -0.236 0.000 2.994 201 S HA 0.088 4.558 4.470 0.000 0.000 0.247 201 S C 0.195 174.682 174.600 -0.188 0.000 1.323 201 S CA -0.029 58.060 58.200 -0.185 0.000 1.246 201 S CB -0.049 63.064 63.200 -0.145 0.000 0.994 201 S HN 0.609 nan 8.310 nan 0.000 0.484 202 T N 0.087 114.486 114.554 -0.258 0.000 3.491 202 T HA 0.052 4.402 4.350 0.000 0.000 0.284 202 T C -0.236 174.365 174.700 -0.165 0.000 0.905 202 T CA -0.209 61.758 62.100 -0.223 0.000 1.017 202 T CB 0.313 69.022 68.868 -0.265 0.000 1.202 202 T HN 0.636 nan 8.240 nan 0.000 0.518 203 H N 0.087 119.129 119.070 -0.048 0.000 2.991 203 H HA 0.654 5.210 4.556 0.000 0.000 0.304 203 H C 0.716 176.009 175.328 -0.059 0.000 1.040 203 H CA -0.247 55.777 56.048 -0.040 0.000 1.410 203 H CB 1.305 31.051 29.762 -0.027 0.000 1.529 203 H HN 0.450 nan 8.280 nan 0.000 0.509 204 G N 1.448 110.264 108.800 0.027 0.000 2.699 204 G HA2 -0.241 3.719 3.960 0.000 0.000 0.198 204 G HA3 -0.241 3.719 3.960 0.000 0.000 0.198 204 G C 0.293 175.170 174.900 -0.038 0.000 1.033 204 G CA 0.167 45.261 45.100 -0.009 0.000 0.728 204 G HN 0.623 nan 8.290 nan 0.000 0.484 205 c N 2.879 121.428 118.600 -0.086 0.000 3.025 205 c HA 0.683 5.253 4.570 0.000 0.000 0.240 205 c C 1.720 175.755 174.090 -0.092 0.000 2.061 205 c CA 0.191 56.469 56.329 -0.086 0.000 1.571 205 c CB -0.870 41.558 42.510 -0.137 0.000 3.075 205 c HN 0.548 nan 8.230 nan 0.000 0.479 206 S N 0.550 116.213 115.700 -0.062 0.000 2.343 206 S HA 0.338 4.808 4.470 0.000 0.000 0.155 206 S C 0.346 174.902 174.600 -0.074 0.000 1.261 206 S CA 0.030 58.190 58.200 -0.067 0.000 2.081 206 S CB 0.008 63.186 63.200 -0.037 0.000 0.460 206 S HN 0.479 nan 8.310 nan 0.000 0.370 207 S N -0.095 115.582 115.700 -0.039 0.000 2.543 207 S HA 0.505 4.975 4.470 0.000 0.000 0.273 207 S C -0.284 174.325 174.600 0.015 0.000 1.152 207 S CA -0.253 57.930 58.200 -0.029 0.000 0.910 207 S CB 1.881 65.058 63.200 -0.039 0.000 1.105 207 S HN 0.642 nan 8.310 nan 0.000 0.465 208 E N 1.181 121.412 120.200 0.051 0.000 4.586 208 E HA -0.287 4.063 4.350 0.000 0.000 0.271 208 E C 0.703 177.342 176.600 0.065 0.000 0.767 208 E CA 2.605 59.044 56.400 0.065 0.000 1.491 208 E CB -1.367 28.354 29.700 0.035 0.000 1.758 208 E HN 0.757 nan 8.360 nan 0.000 0.398 209 E N -0.195 120.039 120.200 0.056 0.000 2.076 209 E HA -0.032 4.318 4.350 0.000 0.000 0.190 209 E C 0.702 177.400 176.600 0.162 0.000 0.979 209 E CA 1.232 57.675 56.400 0.072 0.000 0.807 209 E CB -0.047 29.679 29.700 0.042 0.000 0.761 209 E HN 0.337 nan 8.360 nan 0.000 0.454 210 T N 0.350 114.987 114.554 0.138 0.000 2.884 210 T HA 0.317 4.667 4.350 0.000 0.000 0.298 210 T C -0.463 174.471 174.700 0.389 0.000 0.998 210 T CA -0.442 61.777 62.100 0.198 0.000 1.124 210 T CB 0.076 68.946 68.868 0.003 0.000 0.931 210 T HN 0.131 nan 8.240 nan 0.000 0.531 211 F N 3.183 123.276 119.950 0.238 0.000 2.745 211 F HA 0.656 5.183 4.527 0.000 0.000 0.316 211 F C -2.047 173.897 175.800 0.241 0.000 1.155 211 F CA -1.590 56.582 58.000 0.287 0.000 0.937 211 F CB 1.244 40.325 39.000 0.136 0.000 1.361 211 F HN 0.422 nan 8.300 nan 0.000 0.472 212 L N 4.206 125.366 121.223 -0.105 0.000 2.265 212 L HA 0.600 4.940 4.340 0.000 0.000 0.289 212 L C -0.693 175.926 176.870 -0.419 0.000 1.033 212 L CA -0.698 53.862 54.840 -0.467 0.000 0.814 212 L CB 0.974 42.803 42.059 -0.382 0.000 1.203 212 L HN 0.779 nan 8.230 nan 0.000 0.423 213 I N 0.960 121.230 120.570 -0.500 0.000 2.797 213 I HA 0.491 4.661 4.170 0.000 0.000 0.307 213 I C -0.604 175.382 176.117 -0.219 0.000 1.033 213 I CA -0.889 60.205 61.300 -0.343 0.000 1.071 213 I CB 2.044 39.791 38.000 -0.422 0.000 1.255 213 I HN 0.330 nan 8.210 nan 0.000 0.445 214 D N 4.034 124.366 120.400 -0.114 0.000 2.339 214 D HA 0.233 4.873 4.640 0.000 0.000 0.241 214 D C -0.352 175.945 176.300 -0.006 0.000 1.183 214 D CA -0.061 53.900 54.000 -0.065 0.000 0.859 214 D CB 1.178 41.958 40.800 -0.035 0.000 1.067 214 D HN 0.559 nan 8.370 nan 0.000 0.484 215 c N 2.958 121.542 118.600 -0.026 0.000 2.703 215 c HA 0.261 4.831 4.570 0.000 0.000 0.411 215 c C 1.117 175.279 174.090 0.120 0.000 1.290 215 c CA -0.386 55.985 56.329 0.069 0.000 2.054 215 c CB -0.184 42.327 42.510 0.002 0.000 2.732 215 c HN 0.462 nan 8.230 nan 0.000 0.650 216 R N 0.636 121.258 120.500 0.203 0.000 2.795 216 R HA 0.632 4.972 4.340 0.000 0.000 0.275 216 R C 0.519 176.820 176.300 0.001 0.000 0.981 216 R CA 0.378 56.460 56.100 -0.030 0.000 0.917 216 R CB 1.583 31.715 30.300 -0.280 0.000 1.202 216 R HN 1.129 nan 8.270 nan 0.000 0.469 217 G N 2.263 111.049 108.800 -0.023 0.000 2.552 217 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 217 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 217 G C -1.630 173.320 174.900 0.082 0.000 1.234 217 G CA -0.117 44.996 45.100 0.022 0.000 0.944 217 G HN 0.529 nan 8.290 nan 0.000 0.568 218 P HA 0.064 nan 4.420 nan 0.000 0.237 218 P C 0.965 178.356 177.300 0.151 0.000 1.178 218 P CA 0.790 63.973 63.100 0.139 0.000 0.766 218 P CB 0.032 31.835 31.700 0.173 0.000 0.876 219 M N 1.986 121.703 119.600 0.194 0.000 3.042 219 M HA 0.067 4.547 4.480 0.000 0.000 0.283 219 M C 0.925 177.303 176.300 0.130 0.000 1.473 219 M CA 0.044 55.463 55.300 0.199 0.000 1.583 219 M CB -0.419 32.365 32.600 0.307 0.000 1.221 219 M HN -0.098 nan 8.290 nan 0.000 0.518 220 N N 1.253 120.008 118.700 0.092 0.000 2.187 220 N HA 0.071 4.811 4.740 0.000 0.000 0.212 220 N C -0.466 175.067 175.510 0.039 0.000 1.152 220 N CA -0.153 52.929 53.050 0.055 0.000 0.872 220 N CB 0.588 39.103 38.487 0.048 0.000 1.025 220 N HN 0.524 nan 8.380 nan 0.000 0.514 221 Q N -0.013 119.818 119.800 0.050 0.000 2.387 221 Q HA 0.490 4.830 4.340 0.000 0.000 0.273 221 Q C -0.912 175.115 176.000 0.045 0.000 1.089 221 Q CA -0.844 54.984 55.803 0.043 0.000 0.824 221 Q CB 2.402 31.170 28.738 0.049 0.000 1.367 221 Q HN 0.111 nan 8.270 nan 0.000 0.443 222 c N 2.053 120.675 118.600 0.037 0.000 2.452 222 c HA 0.593 5.163 4.570 0.000 0.000 0.379 222 c C -0.100 174.035 174.090 0.074 0.000 1.275 222 c CA -0.571 55.786 56.329 0.046 0.000 2.056 222 c CB -0.634 41.903 42.510 0.044 0.000 2.506 222 c HN 0.662 nan 8.230 nan 0.000 0.560 223 L N 4.114 125.402 121.223 0.109 0.000 2.381 223 L HA 0.807 5.147 4.340 0.000 0.000 0.274 223 L C -0.760 176.150 176.870 0.066 0.000 0.988 223 L CA -0.173 54.732 54.840 0.107 0.000 0.824 223 L CB 1.273 43.451 42.059 0.198 0.000 1.263 223 L HN 0.551 nan 8.230 nan 0.000 0.410 224 V N 4.786 124.699 119.914 -0.003 0.000 2.667 224 V HA 0.953 5.073 4.120 0.000 0.000 0.308 224 V C -0.427 175.578 176.094 -0.148 0.000 1.048 224 V CA 0.069 62.333 62.300 -0.060 0.000 0.928 224 V CB 1.821 33.617 31.823 -0.045 0.000 1.004 224 V HN 0.938 nan 8.190 nan 0.000 0.444 225 A N 3.714 126.394 122.820 -0.233 0.000 2.429 225 A HA 0.756 5.076 4.320 0.000 0.000 0.289 225 A C -0.319 177.141 177.584 -0.207 0.000 1.043 225 A CA -0.013 51.841 52.037 -0.305 0.000 0.722 225 A CB 1.647 20.241 19.000 -0.676 0.000 1.243 225 A HN 1.108 nan 8.150 nan 0.000 0.415 226 T N -0.197 114.288 114.554 -0.116 0.000 2.952 226 T HA 0.947 5.297 4.350 0.000 0.000 0.286 226 T C 0.330 175.028 174.700 -0.004 0.000 1.024 226 T CA -0.005 62.069 62.100 -0.042 0.000 1.029 226 T CB 1.877 70.726 68.868 -0.031 0.000 1.094 226 T HN 2.265 nan 8.240 nan 0.000 0.515 227 G N 0.296 109.130 108.800 0.057 0.000 2.325 227 G HA2 0.541 4.501 3.960 0.000 0.000 0.295 227 G HA3 0.541 4.501 3.960 0.000 0.000 0.295 227 G C -0.647 174.318 174.900 0.110 0.000 1.274 227 G CA -0.190 44.958 45.100 0.081 0.000 0.857 227 G HN 1.319 nan 8.290 nan 0.000 0.499 228 T N -2.859 111.758 114.554 0.105 0.000 2.926 228 T HA 0.800 5.150 4.350 0.000 0.000 0.289 228 T C 0.205 174.970 174.700 0.108 0.000 1.054 228 T CA 0.168 62.337 62.100 0.114 0.000 1.015 228 T CB 1.820 70.711 68.868 0.038 0.000 1.167 228 T HN 1.358 nan 8.240 nan 0.000 0.526 229 H N -0.694 118.356 119.070 -0.033 0.000 3.463 229 H HA 0.806 5.362 4.556 0.000 0.000 0.213 229 H C -0.445 174.867 175.328 -0.028 0.000 1.629 229 H CA -0.852 55.152 56.048 -0.075 0.000 1.681 229 H CB 0.907 30.602 29.762 -0.111 0.000 1.239 229 H HN 0.791 nan 8.280 nan 0.000 0.948 230 E N 0.631 120.566 120.200 -0.442 0.000 2.256 230 E HA 0.245 4.595 4.350 0.000 0.000 0.268 230 E C -2.451 173.915 176.600 -0.390 0.000 0.877 230 E CA -2.009 54.166 56.400 -0.375 0.000 0.757 230 E CB 2.403 32.027 29.700 -0.128 0.000 1.183 230 E HN 0.561 nan 8.360 nan 0.000 0.418 231 P HA 0.127 nan 4.420 nan 0.000 0.211 231 P C -0.076 177.048 177.300 -0.293 0.000 1.150 231 P CA 0.358 63.312 63.100 -0.243 0.000 0.896 231 P CB 0.316 31.949 31.700 -0.112 0.000 0.764 232 K N 2.131 122.411 120.400 -0.201 0.000 2.448 232 K HA 0.094 4.414 4.320 0.000 0.000 0.278 232 K C 0.261 176.814 176.600 -0.078 0.000 1.009 232 K CA 0.116 56.345 56.287 -0.097 0.000 0.995 232 K CB -0.254 32.240 32.500 -0.010 0.000 0.917 232 K HN 0.162 nan 8.250 nan 0.000 0.481 233 N N 3.567 122.250 118.700 -0.028 0.000 2.411 233 N HA -0.046 4.694 4.740 0.000 0.000 0.261 233 N C -0.150 175.443 175.510 0.138 0.000 1.248 233 N CA 0.542 53.607 53.050 0.025 0.000 0.885 233 N CB 0.554 39.011 38.487 -0.049 0.000 1.062 233 N HN 0.333 nan 8.380 nan 0.000 0.471 234 Q N 0.352 120.309 119.800 0.263 0.000 2.305 234 Q HA 0.225 4.565 4.340 0.000 0.000 0.271 234 Q C -0.715 175.369 176.000 0.140 0.000 1.046 234 Q CA -0.769 55.139 55.803 0.175 0.000 0.798 234 Q CB 1.768 30.579 28.738 0.121 0.000 1.286 234 Q HN 0.574 nan 8.270 nan 0.000 0.435 235 S N 1.962 117.699 115.700 0.063 0.000 2.519 235 S HA 0.130 4.600 4.470 0.000 0.000 0.310 235 S C -0.777 173.859 174.600 0.061 0.000 1.201 235 S CA -0.228 57.998 58.200 0.043 0.000 1.179 235 S CB -0.212 62.981 63.200 -0.012 0.000 1.104 235 S HN 0.486 nan 8.310 nan 0.000 0.527 236 Y N 4.384 124.667 120.300 -0.027 0.000 2.393 236 Y HA 0.682 5.232 4.550 0.000 0.000 0.341 236 Y C -0.373 175.506 175.900 -0.036 0.000 0.988 236 Y CA -1.321 56.762 58.100 -0.028 0.000 1.078 236 Y CB 1.644 40.104 38.460 0.000 0.000 1.203 236 Y HN 0.826 nan 8.280 nan 0.000 0.453 237 M N 4.489 123.982 119.600 -0.180 0.000 2.664 237 M HA 0.887 5.367 4.480 0.000 0.000 0.279 237 M C -2.191 174.042 176.300 -0.112 0.000 1.275 237 M CA -1.008 54.246 55.300 -0.076 0.000 0.829 237 M CB 2.311 34.850 32.600 -0.101 0.000 1.727 237 M HN 0.296 nan 8.290 nan 0.000 0.459 238 V N 1.452 121.315 119.914 -0.085 0.000 2.760 238 V HA 0.733 4.853 4.120 0.000 0.000 0.309 238 V C -0.919 175.159 176.094 -0.026 0.000 1.077 238 V CA -0.697 61.585 62.300 -0.029 0.000 0.910 238 V CB 1.791 33.547 31.823 -0.112 0.000 1.008 238 V HN 1.017 nan 8.190 nan 0.000 0.424 239 R N 2.314 122.877 120.500 0.105 0.000 2.744 239 R HA 0.967 5.307 4.340 0.000 0.000 0.279 239 R C -0.261 176.190 176.300 0.251 0.000 0.977 239 R CA -0.385 55.802 56.100 0.145 0.000 0.906 239 R CB 2.588 32.930 30.300 0.071 0.000 1.197 239 R HN 1.088 nan 8.270 nan 0.000 0.463 240 G N 0.601 109.562 108.800 0.268 0.000 2.348 240 G HA2 0.299 4.259 3.960 0.000 0.000 0.296 240 G HA3 0.299 4.259 3.960 0.000 0.000 0.296 240 G C -1.435 173.432 174.900 -0.056 0.000 1.258 240 G CA -0.707 44.403 45.100 0.017 0.000 0.868 240 G HN 0.698 nan 8.290 nan 0.000 0.488 241 c N 0.544 118.917 118.600 -0.379 0.000 2.463 241 c HA 0.893 5.464 4.570 0.000 0.000 0.380 241 c C 0.877 174.961 174.090 -0.010 0.000 1.264 241 c CA 0.770 56.942 56.329 -0.263 0.000 2.161 241 c CB -0.028 42.156 42.510 -0.543 0.000 2.515 241 c HN 1.275 nan 8.230 nan 0.000 0.565 242 A N 1.930 124.835 122.820 0.141 0.000 2.606 242 A HA 0.706 5.026 4.320 0.000 0.000 0.293 242 A C -0.477 177.216 177.584 0.181 0.000 1.082 242 A CA -0.276 51.920 52.037 0.264 0.000 0.685 242 A CB 0.889 20.102 19.000 0.355 0.000 1.284 242 A HN 0.700 nan 8.150 nan 0.000 0.408 243 T N 0.532 115.193 114.554 0.179 0.000 2.899 243 T HA 0.451 4.801 4.350 0.000 0.000 0.295 243 T C 1.585 176.333 174.700 0.080 0.000 1.033 243 T CA 0.526 62.695 62.100 0.116 0.000 1.084 243 T CB 0.850 69.771 68.868 0.089 0.000 0.979 243 T HN 1.461 nan 8.240 nan 0.000 0.532 244 A N 2.718 125.570 122.820 0.053 0.000 2.019 244 A HA -0.066 4.254 4.320 0.000 0.000 0.219 244 A C 2.464 180.040 177.584 -0.014 0.000 1.164 244 A CA 2.114 54.165 52.037 0.022 0.000 0.644 244 A CB -0.932 18.076 19.000 0.014 0.000 0.805 244 A HN 0.948 nan 8.150 nan 0.000 0.449 245 S N -0.665 115.031 115.700 -0.007 0.000 2.419 245 S HA -0.155 4.315 4.470 0.000 0.000 0.233 245 S C 1.812 176.374 174.600 -0.065 0.000 1.016 245 S CA 1.436 59.612 58.200 -0.041 0.000 0.974 245 S CB -0.500 62.754 63.200 0.089 0.000 0.786 245 S HN 0.378 nan 8.310 nan 0.000 0.492 246 M N 0.940 120.531 119.600 -0.014 0.000 2.337 246 M HA -0.067 4.413 4.480 0.000 0.000 0.261 246 M C 1.848 178.145 176.300 -0.006 0.000 1.067 246 M CA 0.774 56.075 55.300 0.001 0.000 1.074 246 M CB -1.732 30.932 32.600 0.106 0.000 1.395 246 M HN 0.510 nan 8.290 nan 0.000 0.431 247 c N -1.323 117.256 118.600 -0.036 0.000 2.912 247 c HA 0.064 4.634 4.570 0.000 0.000 0.274 247 c C 2.498 176.518 174.090 -0.116 0.000 1.248 247 c CA -0.138 56.160 56.329 -0.051 0.000 1.694 247 c CB -0.348 42.145 42.510 -0.029 0.000 2.024 247 c HN 0.514 nan 8.230 nan 0.000 0.605 248 Q N -0.046 119.620 119.800 -0.223 0.000 2.134 248 Q HA 0.089 4.429 4.340 0.000 0.000 0.195 248 Q C 0.429 176.204 176.000 -0.376 0.000 0.958 248 Q CA 1.003 56.584 55.803 -0.370 0.000 0.840 248 Q CB 0.123 28.490 28.738 -0.617 0.000 0.918 248 Q HN 0.659 nan 8.270 nan 0.000 0.467 249 H N -0.876 118.133 119.070 -0.102 0.000 2.517 249 H HA 0.364 4.920 4.556 0.000 0.000 0.317 249 H C 0.389 175.609 175.328 -0.181 0.000 1.080 249 H CA 0.159 56.127 56.048 -0.134 0.000 1.301 249 H CB 1.660 31.284 29.762 -0.229 0.000 1.425 249 H HN 0.263 nan 8.280 nan 0.000 0.471 250 A N 3.149 125.984 122.820 0.025 0.000 1.978 250 A HA -0.253 4.067 4.320 0.000 0.000 0.220 250 A C 1.909 179.472 177.584 -0.035 0.000 1.170 250 A CA 1.976 54.005 52.037 -0.014 0.000 0.636 250 A CB -0.949 18.050 19.000 -0.002 0.000 0.810 250 A HN 0.928 nan 8.150 nan 0.000 0.448 251 H N -1.579 117.479 119.070 -0.020 0.000 2.524 251 H HA 0.215 4.771 4.556 0.000 0.000 0.282 251 H C 1.469 176.743 175.328 -0.091 0.000 1.016 251 H CA 1.253 57.262 56.048 -0.064 0.000 1.270 251 H CB -0.336 29.373 29.762 -0.087 0.000 1.394 251 H HN 0.396 nan 8.280 nan 0.000 0.568 252 L N 0.128 120.988 121.223 -0.606 0.000 2.145 252 L HA 0.167 4.507 4.340 0.000 0.000 0.201 252 L C 2.840 179.518 176.870 -0.320 0.000 1.075 252 L CA 0.740 55.317 54.840 -0.438 0.000 0.773 252 L CB -0.551 41.271 42.059 -0.396 0.000 0.936 252 L HN 0.548 nan 8.230 nan 0.000 0.451 253 G N -0.371 108.324 108.800 -0.175 0.000 2.479 253 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 253 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 253 G C 1.038 175.908 174.900 -0.050 0.000 1.115 253 G CA 0.716 45.810 45.100 -0.009 0.000 0.757 253 G HN 0.284 nan 8.290 nan 0.000 0.560 254 D N 0.721 121.044 120.400 -0.128 0.000 2.350 254 D HA 0.034 4.674 4.640 0.000 0.000 0.216 254 D C 2.606 178.767 176.300 -0.231 0.000 0.968 254 D CA 0.777 54.707 54.000 -0.116 0.000 0.894 254 D CB -0.111 40.644 40.800 -0.074 0.000 0.909 254 D HN 0.342 nan 8.370 nan 0.000 0.520 255 A N -0.126 122.408 122.820 -0.477 0.000 2.019 255 A HA -0.141 4.179 4.320 0.000 0.000 0.219 255 A C 1.764 178.850 177.584 -0.830 0.000 1.164 255 A CA 0.773 52.324 52.037 -0.811 0.000 0.644 255 A CB -0.805 17.456 19.000 -1.232 0.000 0.805 255 A HN 0.221 nan 8.150 nan 0.000 0.449 256 F N -0.102 119.647 119.950 -0.334 0.000 2.710 256 F HA 0.086 4.613 4.527 0.000 0.000 0.298 256 F C 0.991 176.753 175.800 -0.064 0.000 1.137 256 F CA 0.792 58.683 58.000 -0.183 0.000 1.444 256 F CB -0.076 38.820 39.000 -0.173 0.000 1.111 256 F HN 0.031 nan 8.300 nan 0.000 0.580 257 S N 1.334 117.071 115.700 0.060 0.000 3.477 257 S HA -0.214 4.256 4.470 0.000 0.000 0.426 257 S C -0.383 174.240 174.600 0.037 0.000 0.874 257 S CA 0.280 58.506 58.200 0.045 0.000 1.341 257 S CB -1.236 62.001 63.200 0.062 0.000 0.917 257 S HN 0.388 nan 8.310 nan 0.000 0.607 258 M N 2.082 121.706 119.600 0.040 0.000 2.238 258 M HA 0.350 4.830 4.480 0.000 0.000 0.278 258 M C 0.981 177.302 176.300 0.034 0.000 1.040 258 M CA -0.518 54.800 55.300 0.031 0.000 0.969 258 M CB 1.328 33.955 32.600 0.045 0.000 1.694 258 M HN 0.270 nan 8.290 nan 0.000 0.472 259 N N 0.545 119.273 118.700 0.047 0.000 2.039 259 N HA -0.085 4.655 4.740 0.000 0.000 0.193 259 N C -0.138 175.392 175.510 0.033 0.000 1.044 259 N CA 1.339 54.416 53.050 0.046 0.000 0.847 259 N CB -0.003 38.529 38.487 0.076 0.000 1.030 259 N HN 0.547 nan 8.380 nan 0.000 0.422 260 H N -0.435 118.626 119.070 -0.015 0.000 2.511 260 H HA 0.497 5.053 4.556 0.000 0.000 0.346 260 H C -0.580 174.738 175.328 -0.016 0.000 1.128 260 H CA -0.147 55.891 56.048 -0.015 0.000 1.342 260 H CB 1.387 31.146 29.762 -0.006 0.000 1.470 260 H HN 0.108 nan 8.280 nan 0.000 0.546 261 I N 1.960 122.570 120.570 0.067 0.000 2.667 261 I HA 0.212 4.382 4.170 0.000 0.000 0.288 261 I C -1.972 174.140 176.117 -0.007 0.000 1.267 261 I CA -0.230 61.081 61.300 0.018 0.000 1.055 261 I CB 1.512 39.513 38.000 0.002 0.000 1.294 261 I HN 0.554 nan 8.210 nan 0.000 0.429 262 D N 6.327 126.714 120.400 -0.022 0.000 2.629 262 D HA 0.548 5.188 4.640 0.000 0.000 0.250 262 D C -1.800 174.456 176.300 -0.073 0.000 1.126 262 D CA -0.144 53.834 54.000 -0.036 0.000 0.852 262 D CB 2.706 43.493 40.800 -0.021 0.000 1.335 262 D HN 0.389 nan 8.370 nan 0.000 0.518 263 V N 2.680 122.552 119.914 -0.069 0.000 2.623 263 V HA 0.631 4.751 4.120 0.000 0.000 0.304 263 V C -1.345 174.715 176.094 -0.057 0.000 1.054 263 V CA -0.267 61.978 62.300 -0.093 0.000 0.882 263 V CB 1.807 33.575 31.823 -0.093 0.000 1.002 263 V HN 0.505 nan 8.190 nan 0.000 0.424 264 S N 5.549 121.218 115.700 -0.052 0.000 2.526 264 S HA 0.786 5.257 4.470 0.000 0.000 0.293 264 S C -0.879 173.718 174.600 -0.006 0.000 1.092 264 S CA -0.401 57.783 58.200 -0.026 0.000 0.980 264 S CB 1.190 64.376 63.200 -0.023 0.000 1.048 264 S HN 0.986 nan 8.310 nan 0.000 0.483 265 c N 3.567 122.169 118.600 0.004 0.000 2.498 265 c HA 0.828 5.398 4.570 0.000 0.000 0.316 265 c C 0.202 174.303 174.090 0.018 0.000 1.209 265 c CA -0.996 55.346 56.329 0.022 0.000 1.518 265 c CB -0.316 42.212 42.510 0.030 0.000 2.147 265 c HN 1.049 nan 8.230 nan 0.000 0.483 266 c N 0.787 119.402 118.600 0.026 0.000 2.973 266 c HA 0.844 5.414 4.570 0.000 0.000 0.329 266 c C 1.355 175.460 174.090 0.024 0.000 1.327 266 c CA -0.192 56.151 56.329 0.022 0.000 1.632 266 c CB 0.808 43.333 42.510 0.024 0.000 2.098 266 c HN 0.928 nan 8.230 nan 0.000 0.469 267 T N -3.160 111.405 114.554 0.020 0.000 3.037 267 T HA 0.160 4.510 4.350 0.000 0.000 0.251 267 T C 0.287 174.996 174.700 0.015 0.000 1.079 267 T CA 0.502 62.612 62.100 0.017 0.000 1.067 267 T CB -0.132 68.744 68.868 0.014 0.000 0.948 267 T HN 0.575 nan 8.240 nan 0.000 0.496 268 K N 2.683 123.093 120.400 0.017 0.000 2.240 268 K HA 0.490 4.810 4.320 0.000 0.000 0.271 268 K C -0.117 176.490 176.600 0.012 0.000 1.018 268 K CA -0.751 55.544 56.287 0.012 0.000 0.874 268 K CB 1.292 33.800 32.500 0.013 0.000 1.098 268 K HN 0.117 nan 8.250 nan 0.000 0.458 269 S N 2.972 118.669 115.700 -0.004 0.000 3.298 269 S HA 0.121 4.591 4.470 0.000 0.000 0.389 269 S C 1.097 175.691 174.600 -0.010 0.000 1.186 269 S CA 1.812 59.997 58.200 -0.025 0.000 1.034 269 S CB -0.909 62.269 63.200 -0.037 0.000 0.735 269 S HN 0.921 nan 8.310 nan 0.000 0.510 270 G N 2.811 111.608 108.800 -0.004 0.000 2.195 270 G HA2 -0.325 3.635 3.960 0.000 0.000 0.224 270 G HA3 -0.325 3.635 3.960 0.000 0.000 0.224 270 G C 1.175 176.214 174.900 0.231 0.000 0.990 270 G CA 0.395 45.556 45.100 0.101 0.000 0.639 270 G HN 1.715 nan 8.290 nan 0.000 0.514 271 c N 1.158 119.837 118.600 0.131 0.000 2.449 271 c HA 0.187 4.757 4.570 0.000 0.000 0.283 271 c C 2.096 176.267 174.090 0.136 0.000 1.453 271 c CA 1.099 57.497 56.329 0.114 0.000 1.779 271 c CB -1.037 41.511 42.510 0.064 0.000 1.779 271 c HN 0.731 nan 8.230 nan 0.000 0.546 272 N N 0.197 119.011 118.700 0.190 0.000 2.313 272 N HA -0.033 4.707 4.740 0.000 0.000 0.207 272 N C 0.098 175.697 175.510 0.148 0.000 1.141 272 N CA -0.087 53.056 53.050 0.155 0.000 0.830 272 N CB -1.171 37.398 38.487 0.137 0.000 1.008 272 N HN 0.765 nan 8.380 nan 0.000 0.481 273 H N 2.667 121.757 119.070 0.032 0.000 2.972 273 H HA 0.128 4.684 4.556 0.000 0.000 0.343 273 H C -2.001 173.204 175.328 -0.205 0.000 1.054 273 H CA -0.759 55.104 56.048 -0.308 0.000 1.412 273 H CB 0.653 30.242 29.762 -0.288 0.000 1.385 273 H HN 0.123 nan 8.280 nan 0.000 0.600 274 P HA 0.021 nan 4.420 nan 0.000 0.264 274 P C -0.799 176.296 177.300 -0.342 0.000 1.236 274 P CA 0.442 63.249 63.100 -0.487 0.000 0.811 274 P CB 0.633 32.026 31.700 -0.512 0.000 0.840 275 D N 1.734 122.045 120.400 -0.148 0.000 1.018 275 D HA -0.075 4.565 4.640 0.000 0.000 0.859 275 D C 0.299 176.580 176.300 -0.032 0.000 0.471 275 D CA -0.040 53.926 54.000 -0.056 0.000 1.249 275 D CB -1.011 39.806 40.800 0.029 0.000 1.833 275 D HN 0.196 nan 8.370 nan 0.000 0.363 276 L N 0.000 121.211 121.223 -0.019 0.000 2.949 276 L HA 0.000 4.340 4.340 0.000 0.000 0.249 276 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 276 L CB 0.000 42.062 42.059 0.005 0.000 0.961 276 L HN 0.000 nan 8.230 nan 0.000 0.502