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 1m4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTILVVRRNG QTVMGGDGQV TFGSTVLKGN ARKVRKLGEG KVLAGFAGSV DATA SEQUENCE ADAMTLFDRF EAKLREWGGN LTKAAVELAK DWRTDRVLRR LEALLLVADK DATA SEQUENCE ENIFIISGNG EVIQPDDDAA AIGSGGPYAL AAAKALLRNT DLSAREIVEK DATA SEQUENCE AMTIAGEICI YTNQNIVIEE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.706 174.700 0.011 0.000 1.109 1 T CA 0.000 62.112 62.100 0.021 0.000 1.349 1 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 2 T N 3.372 117.926 114.554 0.000 0.000 2.928 2 T HA 0.643 4.995 4.350 0.003 0.000 0.296 2 T C -0.958 173.730 174.700 -0.019 0.000 1.000 2 T CA -0.676 61.423 62.100 -0.002 0.000 0.989 2 T CB 0.772 69.658 68.868 0.030 0.000 1.005 2 T HN 0.419 nan 8.240 nan 0.000 0.442 3 I N 4.090 124.647 120.570 -0.022 0.000 2.466 3 I HA 0.567 4.738 4.170 0.003 0.000 0.289 3 I C -0.896 175.217 176.117 -0.005 0.000 1.026 3 I CA -0.914 60.376 61.300 -0.017 0.000 1.078 3 I CB 1.671 39.664 38.000 -0.011 0.000 1.249 3 I HN 0.485 nan 8.210 nan 0.000 0.429 4 L N 7.666 128.889 121.223 0.000 0.000 2.408 4 L HA 0.746 5.087 4.340 0.003 0.000 0.268 4 L C -1.498 175.374 176.870 0.004 0.000 0.986 4 L CA -0.540 54.300 54.840 0.001 0.000 0.820 4 L CB 2.050 44.111 42.059 0.004 0.000 1.303 4 L HN 0.363 nan 8.230 nan 0.000 0.411 5 V N 5.907 125.822 119.914 0.001 0.000 2.540 5 V HA 0.842 4.964 4.120 0.003 0.000 0.302 5 V C -1.387 174.703 176.094 -0.006 0.000 1.035 5 V CA -0.296 62.004 62.300 0.000 0.000 0.873 5 V CB 2.150 33.974 31.823 0.001 0.000 0.992 5 V HN 0.640 nan 8.190 nan 0.000 0.428 6 V N 7.014 126.926 119.914 -0.004 0.000 2.760 6 V HA 0.639 4.760 4.120 0.003 0.000 0.309 6 V C -0.376 175.714 176.094 -0.006 0.000 1.077 6 V CA -0.796 61.500 62.300 -0.006 0.000 0.910 6 V CB 2.104 33.926 31.823 -0.002 0.000 1.008 6 V HN 0.957 nan 8.190 nan 0.000 0.424 7 R N 3.926 124.419 120.500 -0.011 0.000 2.480 7 R HA 0.795 5.137 4.340 0.003 0.000 0.306 7 R C -0.771 175.525 176.300 -0.008 0.000 0.958 7 R CA -0.702 55.393 56.100 -0.009 0.000 0.861 7 R CB 1.462 31.753 30.300 -0.015 0.000 1.171 7 R HN 0.783 nan 8.270 nan 0.000 0.445 8 R N 3.770 124.267 120.500 -0.004 0.000 2.510 8 R HA 0.198 4.539 4.340 0.003 0.000 0.287 8 R C -1.060 175.239 176.300 -0.002 0.000 1.084 8 R CA -0.498 55.600 56.100 -0.004 0.000 0.934 8 R CB 0.924 31.222 30.300 -0.002 0.000 1.201 8 R HN 0.912 nan 8.270 nan 0.000 0.431 9 N N 2.966 121.665 118.700 -0.002 0.000 2.696 9 N HA -0.203 4.539 4.740 0.003 0.000 0.256 9 N C 0.588 176.098 175.510 0.001 0.000 1.031 9 N CA 1.640 54.689 53.050 -0.001 0.000 0.730 9 N CB -0.979 37.508 38.487 0.000 0.000 0.894 9 N HN 1.128 nan 8.380 nan 0.000 0.544 10 G N -0.656 108.144 108.800 0.000 0.000 2.245 10 G HA2 -0.391 3.570 3.960 0.003 0.000 0.264 10 G HA3 -0.391 3.570 3.960 0.003 0.000 0.264 10 G C -0.055 174.847 174.900 0.003 0.000 0.985 10 G CA 0.932 46.034 45.100 0.002 0.000 0.625 10 G HN 0.712 nan 8.290 nan 0.000 0.536 11 Q N 0.962 120.763 119.800 0.003 0.000 2.278 11 Q HA 0.592 4.934 4.340 0.003 0.000 0.257 11 Q C -0.904 175.098 176.000 0.003 0.000 0.928 11 Q CA -0.156 55.649 55.803 0.004 0.000 0.932 11 Q CB 0.903 29.643 28.738 0.004 0.000 1.221 11 Q HN 0.177 nan 8.270 nan 0.000 0.434 12 T N 3.470 118.027 114.554 0.005 0.000 2.786 12 T HA 0.489 4.841 4.350 0.003 0.000 0.283 12 T C -0.917 173.787 174.700 0.007 0.000 0.992 12 T CA -0.466 61.637 62.100 0.005 0.000 0.954 12 T CB 1.192 70.064 68.868 0.008 0.000 0.934 12 T HN 0.393 nan 8.240 nan 0.000 0.440 13 V N 4.414 124.332 119.914 0.006 0.000 2.604 13 V HA 0.606 4.728 4.120 0.003 0.000 0.305 13 V C -0.323 175.776 176.094 0.008 0.000 1.043 13 V CA -0.936 61.369 62.300 0.008 0.000 0.888 13 V CB 2.027 33.854 31.823 0.007 0.000 0.995 13 V HN 0.889 nan 8.190 nan 0.000 0.429 14 M N 3.271 122.877 119.600 0.011 0.000 2.321 14 M HA 0.820 5.302 4.480 0.003 0.000 0.315 14 M C -0.234 176.073 176.300 0.011 0.000 1.052 14 M CA -0.233 55.074 55.300 0.012 0.000 0.936 14 M CB 1.928 34.538 32.600 0.018 0.000 1.639 14 M HN 0.846 nan 8.290 nan 0.000 0.433 15 G N 1.837 110.642 108.800 0.009 0.000 2.571 15 G HA2 0.806 4.768 3.960 0.003 0.000 0.304 15 G HA3 0.806 4.768 3.960 0.003 0.000 0.304 15 G C -1.356 173.544 174.900 -0.001 0.000 1.314 15 G CA -0.783 44.321 45.100 0.006 0.000 0.975 15 G HN 0.929 nan 8.290 nan 0.000 0.485 16 G N 0.629 109.424 108.800 -0.008 0.000 2.706 16 G HA2 0.579 4.540 3.960 0.003 0.000 0.297 16 G HA3 0.579 4.540 3.960 0.003 0.000 0.297 16 G C -0.745 174.141 174.900 -0.023 0.000 1.403 16 G CA -0.598 44.484 45.100 -0.028 0.000 0.954 16 G HN 0.750 nan 8.290 nan 0.000 0.500 17 D N -0.295 120.091 120.400 -0.024 0.000 2.447 17 D HA 0.429 5.070 4.640 0.003 0.000 0.265 17 D C 0.898 177.187 176.300 -0.019 0.000 1.250 17 D CA 0.013 54.008 54.000 -0.009 0.000 1.046 17 D CB 1.749 42.554 40.800 0.009 0.000 1.095 17 D HN 0.575 nan 8.370 nan 0.000 0.555 18 G N -1.360 107.439 108.800 -0.002 0.000 3.441 18 G HA2 -0.004 3.958 3.960 0.003 0.000 0.263 18 G HA3 -0.004 3.958 3.960 0.003 0.000 0.263 18 G C 0.376 175.285 174.900 0.014 0.000 1.014 18 G CA -0.289 44.812 45.100 0.001 0.000 0.833 18 G HN 0.516 nan 8.290 nan 0.000 0.514 19 Q N 1.151 120.965 119.800 0.023 0.000 2.304 19 Q HA 0.436 4.778 4.340 0.003 0.000 0.260 19 Q C -1.048 174.986 176.000 0.056 0.000 0.965 19 Q CA -0.052 55.777 55.803 0.043 0.000 0.898 19 Q CB 1.294 30.065 28.738 0.054 0.000 1.196 19 Q HN -0.002 nan 8.270 nan 0.000 0.402 20 V N 4.365 124.321 119.914 0.070 0.000 2.378 20 V HA 0.352 4.474 4.120 0.003 0.000 0.288 20 V C -0.425 175.745 176.094 0.127 0.000 1.016 20 V CA -0.582 61.773 62.300 0.092 0.000 0.840 20 V CB 1.769 33.647 31.823 0.090 0.000 0.994 20 V HN 0.836 nan 8.190 nan 0.000 0.431 21 T N 5.344 119.991 114.554 0.154 0.000 2.823 21 T HA 0.593 4.945 4.350 0.003 0.000 0.279 21 T C -0.915 173.914 174.700 0.215 0.000 0.998 21 T CA -0.238 61.979 62.100 0.195 0.000 0.994 21 T CB 1.373 70.399 68.868 0.264 0.000 0.960 21 T HN 0.422 nan 8.240 nan 0.000 0.448 22 F N 2.594 122.591 119.950 0.079 0.000 2.434 22 F HA 0.532 5.061 4.527 0.002 0.000 0.355 22 F C 0.970 176.811 175.800 0.068 0.000 1.115 22 F CA 0.434 58.471 58.000 0.062 0.000 1.010 22 F CB 0.332 39.358 39.000 0.044 0.000 1.234 22 F HN 0.883 nan 8.300 nan 0.000 0.439 23 G N 3.586 112.355 108.800 -0.052 0.000 2.601 23 G HA2 -0.358 3.603 3.960 0.003 0.000 0.306 23 G HA3 -0.358 3.603 3.960 0.003 0.000 0.306 23 G C 0.627 175.604 174.900 0.129 0.000 1.172 23 G CA 0.478 45.601 45.100 0.039 0.000 0.966 23 G HN 1.444 nan 8.290 nan 0.000 0.542 24 S N 0.052 115.829 115.700 0.128 0.000 2.754 24 S HA 0.557 5.029 4.470 0.003 0.000 0.247 24 S C 0.273 174.918 174.600 0.075 0.000 1.031 24 S CA 0.981 59.236 58.200 0.091 0.000 1.014 24 S CB 0.370 63.603 63.200 0.055 0.000 0.918 24 S HN 1.964 nan 8.310 nan 0.000 0.519 25 T N -0.783 113.842 114.554 0.119 0.000 2.841 25 T HA 0.694 5.046 4.350 0.003 0.000 0.283 25 T C -0.438 174.327 174.700 0.107 0.000 1.000 25 T CA -0.718 61.438 62.100 0.093 0.000 0.977 25 T CB 1.548 70.470 68.868 0.090 0.000 0.979 25 T HN 0.024 nan 8.240 nan 0.000 0.446 26 V N 4.796 124.751 119.914 0.068 0.000 2.455 26 V HA 0.222 4.344 4.120 0.003 0.000 0.273 26 V C 1.128 177.259 176.094 0.062 0.000 1.045 26 V CA -0.322 62.019 62.300 0.069 0.000 0.976 26 V CB 0.529 32.376 31.823 0.041 0.000 0.993 26 V HN 0.901 nan 8.190 nan 0.000 0.475 27 L N 3.483 124.752 121.223 0.076 0.000 2.463 27 L HA 0.334 4.676 4.340 0.003 0.000 0.219 27 L C 0.913 177.806 176.870 0.039 0.000 1.088 27 L CA 0.607 55.477 54.840 0.049 0.000 0.849 27 L CB 0.149 42.242 42.059 0.056 0.000 1.012 27 L HN 0.599 nan 8.230 nan 0.000 0.468 28 K N -0.913 119.516 120.400 0.048 0.000 2.546 28 K HA 0.409 4.731 4.320 0.003 0.000 0.264 28 K C -0.236 176.387 176.600 0.038 0.000 0.937 28 K CA -0.168 56.142 56.287 0.039 0.000 0.833 28 K CB 2.063 34.589 32.500 0.044 0.000 1.378 28 K HN -0.123 nan 8.250 nan 0.000 0.432 29 G N 1.541 110.359 108.800 0.029 0.000 3.274 29 G HA2 0.024 3.986 3.960 0.003 0.000 0.250 29 G HA3 0.024 3.986 3.960 0.003 0.000 0.250 29 G C -0.065 174.849 174.900 0.022 0.000 1.024 29 G CA -0.175 44.941 45.100 0.026 0.000 0.840 29 G HN 0.656 nan 8.290 nan 0.000 0.522 30 N N 0.605 119.319 118.700 0.024 0.000 2.480 30 N HA 0.414 5.155 4.740 0.003 0.000 0.281 30 N C 0.316 175.842 175.510 0.027 0.000 1.381 30 N CA -0.279 52.784 53.050 0.022 0.000 0.903 30 N CB 0.414 38.914 38.487 0.022 0.000 1.274 30 N HN 0.108 nan 8.380 nan 0.000 0.505 31 A N 0.946 123.781 122.820 0.026 0.000 2.425 31 A HA 0.344 4.666 4.320 0.003 0.000 0.242 31 A C 0.332 177.930 177.584 0.023 0.000 1.077 31 A CA -0.523 51.533 52.037 0.032 0.000 0.781 31 A CB 0.366 19.381 19.000 0.025 0.000 1.020 31 A HN 0.515 nan 8.150 nan 0.000 0.494 32 R N 1.374 121.905 120.500 0.051 0.000 2.239 32 R HA 0.335 4.677 4.340 0.003 0.000 0.332 32 R C -0.330 176.008 176.300 0.063 0.000 0.988 32 R CA -0.285 55.850 56.100 0.059 0.000 0.859 32 R CB 0.289 30.644 30.300 0.091 0.000 1.148 32 R HN 0.748 nan 8.270 nan 0.000 0.482 33 K N 2.434 122.793 120.400 -0.069 0.000 2.372 33 K HA 0.186 4.508 4.320 0.003 0.000 0.200 33 K C -0.506 176.052 176.600 -0.069 0.000 1.022 33 K CA -0.042 56.037 56.287 -0.346 0.000 1.125 33 K CB 1.245 33.436 32.500 -0.515 0.000 0.855 33 K HN 0.226 nan 8.250 nan 0.000 0.524 34 V N 1.151 121.115 119.914 0.084 0.000 2.789 34 V HA 0.457 4.579 4.120 0.003 0.000 0.311 34 V C -0.452 175.709 176.094 0.112 0.000 1.073 34 V CA -0.951 61.414 62.300 0.108 0.000 0.921 34 V CB 2.133 33.982 31.823 0.043 0.000 1.009 34 V HN 0.168 nan 8.190 nan 0.000 0.426 35 R N 2.020 122.558 120.500 0.063 0.000 2.810 35 R HA 0.631 4.973 4.340 0.003 0.000 0.266 35 R C -1.419 174.852 176.300 -0.049 0.000 1.061 35 R CA -1.125 54.982 56.100 0.012 0.000 0.943 35 R CB 2.353 32.657 30.300 0.007 0.000 1.237 35 R HN 0.521 nan 8.270 nan 0.000 0.459 36 K N 1.086 121.461 120.400 -0.043 0.000 2.244 36 K HA 0.501 4.822 4.320 0.003 0.000 0.260 36 K C -1.158 175.408 176.600 -0.058 0.000 0.951 36 K CA -0.652 55.611 56.287 -0.041 0.000 0.826 36 K CB 1.402 33.894 32.500 -0.013 0.000 1.108 36 K HN 0.112 nan 8.250 nan 0.000 0.433 37 L N -0.140 121.051 121.223 -0.053 0.000 2.235 37 L HA 0.507 4.849 4.340 0.003 0.000 0.260 37 L C 0.618 177.477 176.870 -0.019 0.000 1.025 37 L CA -0.177 54.639 54.840 -0.040 0.000 0.836 37 L CB 1.332 43.372 42.059 -0.031 0.000 1.395 37 L HN 0.836 nan 8.230 nan 0.000 0.443 38 G N 0.463 109.243 108.800 -0.034 0.000 2.350 38 G HA2 -0.268 3.694 3.960 0.003 0.000 0.298 38 G HA3 -0.268 3.694 3.960 0.003 0.000 0.298 38 G C 0.290 175.175 174.900 -0.026 0.000 1.037 38 G CA 0.718 45.791 45.100 -0.045 0.000 1.074 38 G HN 0.791 nan 8.290 nan 0.000 0.511 39 E N -2.452 117.735 120.200 -0.021 0.000 2.476 39 E HA -0.211 4.141 4.350 0.003 0.000 0.251 39 E C 1.627 178.222 176.600 -0.008 0.000 1.130 39 E CA 1.195 57.587 56.400 -0.014 0.000 0.736 39 E CB -1.485 28.206 29.700 -0.015 0.000 1.298 39 E HN 2.389 nan 8.360 nan 0.000 0.400 40 G N -0.061 108.735 108.800 -0.006 0.000 2.148 40 G HA2 -0.387 3.574 3.960 0.003 0.000 0.254 40 G HA3 -0.387 3.574 3.960 0.003 0.000 0.254 40 G C 0.622 175.524 174.900 0.004 0.000 0.981 40 G CA 0.856 45.955 45.100 -0.001 0.000 0.670 40 G HN 0.381 nan 8.290 nan 0.000 0.528 41 K N -0.981 119.423 120.400 0.007 0.000 2.355 41 K HA 0.419 4.740 4.320 0.003 0.000 0.198 41 K C 0.380 176.999 176.600 0.032 0.000 1.039 41 K CA 0.305 56.602 56.287 0.016 0.000 1.075 41 K CB 1.420 33.928 32.500 0.014 0.000 0.870 41 K HN 0.259 nan 8.250 nan 0.000 0.540 42 V N 2.449 122.383 119.914 0.034 0.000 2.487 42 V HA 0.313 4.435 4.120 0.003 0.000 0.298 42 V C -0.463 175.655 176.094 0.040 0.000 1.028 42 V CA -0.884 61.457 62.300 0.069 0.000 0.860 42 V CB 1.852 33.750 31.823 0.125 0.000 0.991 42 V HN 0.108 nan 8.190 nan 0.000 0.427 43 L N 4.230 125.480 121.223 0.044 0.000 2.292 43 L HA 0.807 5.149 4.340 0.003 0.000 0.284 43 L C 0.297 177.163 176.870 -0.008 0.000 1.065 43 L CA -0.174 54.673 54.840 0.013 0.000 0.806 43 L CB 1.415 43.488 42.059 0.024 0.000 1.175 43 L HN 0.774 nan 8.230 nan 0.000 0.431 44 A N 2.533 125.304 122.820 -0.080 0.000 2.375 44 A HA 0.807 5.129 4.320 0.003 0.000 0.295 44 A C -0.300 177.294 177.584 0.017 0.000 1.066 44 A CA -0.292 51.646 52.037 -0.165 0.000 0.722 44 A CB 1.559 20.153 19.000 -0.676 0.000 1.206 44 A HN 0.748 nan 8.150 nan 0.000 0.435 45 G N 0.543 109.472 108.800 0.215 0.000 2.569 45 G HA2 0.888 4.850 3.960 0.003 0.000 0.300 45 G HA3 0.888 4.850 3.960 0.003 0.000 0.300 45 G C -0.986 174.219 174.900 0.508 0.000 1.269 45 G CA -0.652 44.636 45.100 0.312 0.000 0.959 45 G HN 1.548 nan 8.290 nan 0.000 0.478 46 F N -1.524 118.548 119.950 0.202 0.000 2.654 46 F HA 0.821 5.351 4.527 0.004 0.000 0.308 46 F C -0.461 175.378 175.800 0.065 0.000 1.108 46 F CA -2.033 56.040 58.000 0.121 0.000 0.957 46 F CB 1.732 40.753 39.000 0.035 0.000 1.309 46 F HN 0.754 nan 8.300 nan 0.000 0.446 47 A N 2.073 124.953 122.820 0.099 0.000 2.328 47 A HA 0.922 5.244 4.320 0.003 0.000 0.318 47 A C 0.039 177.702 177.584 0.133 0.000 1.347 47 A CA 0.095 52.137 52.037 0.009 0.000 0.842 47 A CB -0.010 18.992 19.000 0.004 0.000 1.148 47 A HN 2.233 nan 8.150 nan 0.000 0.499 48 G N 0.424 109.332 108.800 0.181 0.000 2.345 48 G HA2 0.502 4.464 3.960 0.003 0.000 0.285 48 G HA3 0.502 4.464 3.960 0.003 0.000 0.285 48 G C -0.233 174.838 174.900 0.286 0.000 1.297 48 G CA -0.033 45.191 45.100 0.207 0.000 0.875 48 G HN 1.610 nan 8.290 nan 0.000 0.506 49 S N -0.904 114.900 115.700 0.173 0.000 2.592 49 S HA 0.438 4.910 4.470 0.003 0.000 0.271 49 S C 1.353 176.008 174.600 0.091 0.000 1.326 49 S CA 0.292 58.576 58.200 0.141 0.000 1.024 49 S CB 1.710 64.948 63.200 0.063 0.000 0.921 49 S HN 1.761 nan 8.310 nan 0.000 0.527 50 V N 2.173 122.144 119.914 0.094 0.000 2.427 50 V HA -0.052 4.069 4.120 0.003 0.000 0.248 50 V C 2.593 178.572 176.094 -0.191 0.000 1.051 50 V CA 2.301 64.568 62.300 -0.054 0.000 1.048 50 V CB -1.229 30.637 31.823 0.072 0.000 0.666 50 V HN 1.054 nan 8.190 nan 0.000 0.456 51 A N -0.497 122.259 122.820 -0.106 0.000 1.898 51 A HA -0.215 4.106 4.320 0.003 0.000 0.216 51 A C 1.909 179.378 177.584 -0.192 0.000 1.181 51 A CA 1.982 53.947 52.037 -0.119 0.000 0.620 51 A CB -0.709 18.254 19.000 -0.061 0.000 0.819 51 A HN 0.591 nan 8.150 nan 0.000 0.442 52 D N 0.131 120.415 120.400 -0.194 0.000 2.097 52 D HA -0.054 4.588 4.640 0.003 0.000 0.195 52 D C 2.269 178.297 176.300 -0.454 0.000 0.989 52 D CA 1.659 55.513 54.000 -0.245 0.000 0.827 52 D CB -0.444 40.268 40.800 -0.148 0.000 0.966 52 D HN 0.402 nan 8.370 nan 0.000 0.456 53 A N 0.473 122.904 122.820 -0.648 0.000 1.877 53 A HA -0.197 4.125 4.320 0.003 0.000 0.216 53 A C 2.272 179.257 177.584 -0.998 0.000 1.186 53 A CA 1.612 52.940 52.037 -1.182 0.000 0.620 53 A CB -0.624 17.153 19.000 -2.038 0.000 0.822 53 A HN 0.162 nan 8.150 nan 0.000 0.443 54 M N -0.846 118.423 119.600 -0.553 0.000 2.080 54 M HA -0.150 4.331 4.480 0.003 0.000 0.260 54 M C 2.284 178.464 176.300 -0.200 0.000 1.068 54 M CA 2.107 57.258 55.300 -0.249 0.000 1.109 54 M CB -0.771 31.743 32.600 -0.143 0.000 1.342 54 M HN 0.458 nan 8.290 nan 0.000 0.405 55 T N 1.182 115.589 114.554 -0.244 0.000 2.708 55 T HA -0.102 4.250 4.350 0.003 0.000 0.266 55 T C 1.811 176.371 174.700 -0.234 0.000 1.037 55 T CA 1.200 63.182 62.100 -0.196 0.000 1.146 55 T CB -0.363 68.388 68.868 -0.194 0.000 0.865 55 T HN 0.293 nan 8.240 nan 0.000 0.435 56 L N -0.239 120.742 121.223 -0.404 0.000 2.046 56 L HA -0.032 4.310 4.340 0.003 0.000 0.208 56 L C 2.360 179.141 176.870 -0.148 0.000 1.077 56 L CA 1.156 55.719 54.840 -0.461 0.000 0.747 56 L CB -0.577 41.000 42.059 -0.804 0.000 0.896 56 L HN 0.179 nan 8.230 nan 0.000 0.432 57 F N 0.312 120.170 119.950 -0.153 0.000 2.216 57 F HA -0.193 4.336 4.527 0.004 0.000 0.300 57 F C 2.358 178.183 175.800 0.041 0.000 1.085 57 F CA 0.787 58.778 58.000 -0.015 0.000 1.326 57 F CB -0.872 38.102 39.000 -0.044 0.000 1.027 57 F HN 0.146 nan 8.300 nan 0.000 0.497 58 D N -0.337 120.156 120.400 0.156 0.000 2.117 58 D HA -0.152 4.490 4.640 0.003 0.000 0.198 58 D C 2.393 178.737 176.300 0.073 0.000 0.982 58 D CA 0.937 54.987 54.000 0.084 0.000 0.828 58 D CB -0.248 40.565 40.800 0.021 0.000 0.967 58 D HN 0.047 nan 8.370 nan 0.000 0.464 59 R N 0.063 120.597 120.500 0.057 0.000 2.092 59 R HA -0.085 4.257 4.340 0.003 0.000 0.231 59 R C 1.998 178.386 176.300 0.146 0.000 1.119 59 R CA 0.721 56.857 56.100 0.060 0.000 0.970 59 R CB -0.970 29.333 30.300 0.005 0.000 0.864 59 R HN 0.118 nan 8.270 nan 0.000 0.440 60 F N 1.547 121.518 119.950 0.035 0.000 2.146 60 F HA -0.079 4.449 4.527 0.002 0.000 0.298 60 F C 1.831 177.667 175.800 0.061 0.000 1.096 60 F CA 1.541 59.582 58.000 0.068 0.000 1.275 60 F CB -0.166 38.906 39.000 0.119 0.000 1.008 60 F HN 0.059 nan 8.300 nan 0.000 0.480 61 E N 0.443 120.662 120.200 0.033 0.000 2.085 61 E HA -0.232 4.120 4.350 0.003 0.000 0.194 61 E C 2.424 178.967 176.600 -0.095 0.000 0.994 61 E CA 1.287 57.639 56.400 -0.080 0.000 0.801 61 E CB -0.803 28.898 29.700 0.001 0.000 0.743 61 E HN 0.464 nan 8.360 nan 0.000 0.453 62 A N 1.845 124.645 122.820 -0.034 0.000 1.902 62 A HA -0.188 4.134 4.320 0.003 0.000 0.217 62 A C 2.059 179.622 177.584 -0.034 0.000 1.181 62 A CA 1.393 53.411 52.037 -0.033 0.000 0.623 62 A CB -0.229 18.768 19.000 -0.004 0.000 0.818 62 A HN 0.007 nan 8.150 nan 0.000 0.443 63 K N -0.065 120.338 120.400 0.005 0.000 2.097 63 K HA -0.030 4.291 4.320 0.003 0.000 0.206 63 K C 1.877 178.520 176.600 0.072 0.000 1.049 63 K CA 1.066 57.428 56.287 0.125 0.000 0.933 63 K CB -0.758 31.838 32.500 0.160 0.000 0.717 63 K HN 0.562 nan 8.250 nan 0.000 0.442 64 L N 0.594 121.712 121.223 -0.175 0.000 2.083 64 L HA -0.171 4.171 4.340 0.003 0.000 0.209 64 L C 2.611 179.429 176.870 -0.087 0.000 1.083 64 L CA 1.265 55.992 54.840 -0.188 0.000 0.752 64 L CB -0.284 41.567 42.059 -0.347 0.000 0.899 64 L HN 0.184 nan 8.230 nan 0.000 0.433 65 R N -0.159 120.281 120.500 -0.101 0.000 2.062 65 R HA -0.191 4.151 4.340 0.003 0.000 0.231 65 R C 2.177 178.388 176.300 -0.148 0.000 1.136 65 R CA 1.481 57.520 56.100 -0.101 0.000 0.948 65 R CB -0.412 29.831 30.300 -0.095 0.000 0.845 65 R HN 0.373 nan 8.270 nan 0.000 0.430 66 E N 0.192 120.261 120.200 -0.219 0.000 2.160 66 E HA -0.192 4.160 4.350 0.003 0.000 0.195 66 E C 0.428 176.604 176.600 -0.707 0.000 0.991 66 E CA 1.086 57.198 56.400 -0.480 0.000 0.810 66 E CB 0.066 29.415 29.700 -0.586 0.000 0.742 66 E HN 0.403 nan 8.360 nan 0.000 0.466 67 W N 0.160 121.424 121.300 -0.060 0.000 3.015 67 W HA 0.400 5.060 4.660 0.001 0.000 0.429 67 W C 0.691 177.182 176.519 -0.048 0.000 0.976 67 W CA 0.004 57.319 57.345 -0.049 0.000 2.086 67 W CB 0.587 30.017 29.460 -0.051 0.000 1.125 67 W HN 0.109 nan 8.180 nan 0.000 0.721 68 G N 1.021 109.841 108.800 0.034 0.000 2.371 68 G HA2 -0.065 3.896 3.960 0.003 0.000 0.299 68 G HA3 -0.065 3.896 3.960 0.003 0.000 0.299 68 G C 1.144 176.066 174.900 0.037 0.000 1.014 68 G CA 0.423 45.536 45.100 0.022 0.000 1.097 68 G HN 1.147 nan 8.290 nan 0.000 0.512 69 G N -0.733 108.078 108.800 0.019 0.000 2.175 69 G HA2 -0.377 3.585 3.960 0.003 0.000 0.265 69 G HA3 -0.377 3.585 3.960 0.003 0.000 0.265 69 G C 0.478 175.400 174.900 0.036 0.000 0.979 69 G CA 0.744 45.848 45.100 0.006 0.000 0.663 69 G HN 1.452 nan 8.290 nan 0.000 0.533 70 N N 0.573 119.318 118.700 0.075 0.000 2.399 70 N HA 0.243 4.984 4.740 0.003 0.000 0.259 70 N C 1.562 177.107 175.510 0.057 0.000 1.160 70 N CA -0.037 53.061 53.050 0.079 0.000 0.946 70 N CB 0.724 39.270 38.487 0.098 0.000 1.156 70 N HN 0.212 nan 8.380 nan 0.000 0.489 71 L N 4.442 125.724 121.223 0.098 0.000 2.012 71 L HA -0.146 4.195 4.340 0.003 0.000 0.210 71 L C 1.976 178.871 176.870 0.043 0.000 1.073 71 L CA 1.890 56.826 54.840 0.161 0.000 0.748 71 L CB -0.813 41.431 42.059 0.309 0.000 0.891 71 L HN 0.530 nan 8.230 nan 0.000 0.431 72 T N -0.622 113.951 114.554 0.032 0.000 2.652 72 T HA -0.190 4.162 4.350 0.003 0.000 0.267 72 T C 1.980 176.503 174.700 -0.296 0.000 1.039 72 T CA 1.367 63.322 62.100 -0.241 0.000 1.153 72 T CB -0.224 68.672 68.868 0.047 0.000 0.863 72 T HN 0.130 nan 8.240 nan 0.000 0.428 73 K N 1.306 121.587 120.400 -0.198 0.000 2.032 73 K HA 0.028 4.350 4.320 0.003 0.000 0.209 73 K C 2.549 178.931 176.600 -0.365 0.000 1.048 73 K CA 1.574 57.653 56.287 -0.346 0.000 0.927 73 K CB -0.851 31.436 32.500 -0.355 0.000 0.712 73 K HN 0.342 nan 8.250 nan 0.000 0.441 74 A N 0.828 123.551 122.820 -0.162 0.000 1.902 74 A HA -0.120 4.202 4.320 0.003 0.000 0.217 74 A C 2.365 180.025 177.584 0.126 0.000 1.181 74 A CA 2.278 54.301 52.037 -0.023 0.000 0.623 74 A CB -0.638 18.302 19.000 -0.100 0.000 0.818 74 A HN 0.362 nan 8.150 nan 0.000 0.443 75 A N -0.659 122.209 122.820 0.079 0.000 1.898 75 A HA 0.023 4.345 4.320 0.003 0.000 0.216 75 A C 2.234 179.767 177.584 -0.086 0.000 1.181 75 A CA 1.756 53.800 52.037 0.012 0.000 0.620 75 A CB -0.890 17.855 19.000 -0.425 0.000 0.819 75 A HN 0.383 nan 8.150 nan 0.000 0.442 76 V N 0.353 120.147 119.914 -0.201 0.000 2.307 76 V HA -0.193 3.929 4.120 0.003 0.000 0.245 76 V C 2.507 178.546 176.094 -0.091 0.000 1.045 76 V CA 2.056 64.260 62.300 -0.160 0.000 1.024 76 V CB -0.698 30.998 31.823 -0.211 0.000 0.651 76 V HN 0.514 nan 8.190 nan 0.000 0.449 77 E N -0.104 120.023 120.200 -0.121 0.000 2.150 77 E HA -0.178 4.174 4.350 0.003 0.000 0.193 77 E C 2.079 178.726 176.600 0.079 0.000 0.985 77 E CA 0.935 57.308 56.400 -0.046 0.000 0.814 77 E CB -0.352 29.298 29.700 -0.082 0.000 0.752 77 E HN 0.493 nan 8.360 nan 0.000 0.466 78 L N 0.933 122.235 121.223 0.132 0.000 2.056 78 L HA -0.036 4.306 4.340 0.003 0.000 0.207 78 L C 2.190 179.199 176.870 0.232 0.000 1.078 78 L CA 1.993 56.954 54.840 0.201 0.000 0.749 78 L CB -0.677 41.553 42.059 0.286 0.000 0.901 78 L HN 0.019 nan 8.230 nan 0.000 0.433 79 A N -0.482 122.453 122.820 0.192 0.000 1.902 79 A HA -0.214 4.108 4.320 0.003 0.000 0.217 79 A C 2.323 179.989 177.584 0.138 0.000 1.181 79 A CA 1.914 54.066 52.037 0.191 0.000 0.623 79 A CB -0.508 18.529 19.000 0.062 0.000 0.818 79 A HN 0.524 nan 8.150 nan 0.000 0.443 80 K N -0.554 119.896 120.400 0.084 0.000 2.057 80 K HA -0.144 4.178 4.320 0.003 0.000 0.206 80 K C 1.530 178.190 176.600 0.100 0.000 1.050 80 K CA 1.518 57.842 56.287 0.061 0.000 0.935 80 K CB -0.262 32.255 32.500 0.028 0.000 0.715 80 K HN 0.376 nan 8.250 nan 0.000 0.439 81 D N 0.029 120.507 120.400 0.130 0.000 2.097 81 D HA -0.178 4.464 4.640 0.003 0.000 0.197 81 D C 1.440 177.857 176.300 0.195 0.000 0.984 81 D CA 0.637 54.717 54.000 0.133 0.000 0.826 81 D CB -0.189 40.682 40.800 0.117 0.000 0.973 81 D HN 0.240 nan 8.370 nan 0.000 0.460 82 W N 1.701 123.007 121.300 0.009 0.000 2.342 82 W HA -0.140 4.520 4.660 -0.000 0.000 0.297 82 W C 2.219 178.733 176.519 -0.008 0.000 1.213 82 W CA 1.020 58.363 57.345 -0.003 0.000 1.251 82 W CB -0.416 29.038 29.460 -0.011 0.000 1.136 82 W HN -0.106 nan 8.180 nan 0.000 0.526 83 R N -0.035 120.581 120.500 0.194 0.000 2.127 83 R HA -0.058 4.283 4.340 0.003 0.000 0.217 83 R C 2.470 178.806 176.300 0.060 0.000 1.074 83 R CA 2.394 58.524 56.100 0.051 0.000 0.991 83 R CB -0.754 29.541 30.300 -0.008 0.000 0.895 83 R HN 0.222 nan 8.270 nan 0.000 0.450 84 T N -3.536 111.065 114.554 0.079 0.000 3.042 84 T HA 0.101 4.452 4.350 0.003 0.000 0.245 84 T C 0.473 175.210 174.700 0.062 0.000 1.029 84 T CA -0.030 62.105 62.100 0.057 0.000 1.120 84 T CB -0.254 68.642 68.868 0.047 0.000 0.917 84 T HN 0.079 nan 8.240 nan 0.000 0.467 85 D N 1.349 121.797 120.400 0.080 0.000 2.450 85 D HA 0.118 4.760 4.640 0.003 0.000 0.247 85 D C 1.453 177.789 176.300 0.061 0.000 1.162 85 D CA -0.203 53.835 54.000 0.064 0.000 0.879 85 D CB 0.742 41.578 40.800 0.061 0.000 1.163 85 D HN -0.083 nan 8.370 nan 0.000 0.472 86 R N 2.887 123.412 120.500 0.041 0.000 2.159 86 R HA -0.088 4.254 4.340 0.003 0.000 0.237 86 R C 1.552 177.872 176.300 0.034 0.000 1.131 86 R CA 0.682 56.803 56.100 0.035 0.000 0.982 86 R CB -0.449 29.865 30.300 0.024 0.000 0.868 86 R HN 0.429 nan 8.270 nan 0.000 0.453 87 V N 1.051 120.981 119.914 0.027 0.000 2.256 87 V HA -0.159 3.963 4.120 0.003 0.000 0.240 87 V C 2.477 178.583 176.094 0.019 0.000 1.036 87 V CA 1.268 63.576 62.300 0.013 0.000 1.008 87 V CB -0.563 31.257 31.823 -0.005 0.000 0.648 87 V HN 0.168 nan 8.190 nan 0.000 0.453 88 L N 0.039 121.273 121.223 0.018 0.000 2.127 88 L HA -0.203 4.139 4.340 0.003 0.000 0.211 88 L C 2.677 179.660 176.870 0.188 0.000 1.089 88 L CA 1.686 56.531 54.840 0.009 0.000 0.757 88 L CB -0.716 41.323 42.059 -0.033 0.000 0.899 88 L HN 0.292 nan 8.230 nan 0.000 0.434 89 R N 0.726 121.342 120.500 0.193 0.000 2.200 89 R HA -0.160 4.182 4.340 0.003 0.000 0.234 89 R C 2.158 178.551 176.300 0.155 0.000 1.127 89 R CA 1.186 57.405 56.100 0.199 0.000 0.989 89 R CB -0.003 30.360 30.300 0.105 0.000 0.869 89 R HN 0.325 nan 8.270 nan 0.000 0.459 90 R N -0.552 120.016 120.500 0.113 0.000 2.276 90 R HA 0.074 4.416 4.340 0.003 0.000 0.196 90 R C -0.323 176.035 176.300 0.098 0.000 0.961 90 R CA -0.032 56.115 56.100 0.079 0.000 1.024 90 R CB 0.228 30.553 30.300 0.042 0.000 0.940 90 R HN -0.008 nan 8.270 nan 0.000 0.480 91 L N 1.570 122.883 121.223 0.150 0.000 2.319 91 L HA 0.089 4.430 4.340 0.003 0.000 0.280 91 L C 0.580 177.647 176.870 0.329 0.000 1.099 91 L CA 0.703 55.630 54.840 0.146 0.000 0.828 91 L CB 1.075 43.117 42.059 -0.029 0.000 1.150 91 L HN 0.104 nan 8.230 nan 0.000 0.442 92 E N 2.032 122.357 120.200 0.207 0.000 2.624 92 E HA 0.337 4.688 4.350 0.003 0.000 0.210 92 E C 0.134 176.856 176.600 0.205 0.000 0.997 92 E CA -0.308 56.211 56.400 0.198 0.000 0.999 92 E CB 0.738 30.487 29.700 0.082 0.000 1.040 92 E HN 0.692 nan 8.360 nan 0.000 0.469 93 A N 1.336 124.306 122.820 0.249 0.000 2.366 93 A HA 0.386 4.707 4.320 0.003 0.000 0.249 93 A C -0.259 177.516 177.584 0.317 0.000 1.084 93 A CA -0.255 51.906 52.037 0.206 0.000 0.794 93 A CB 0.493 19.541 19.000 0.081 0.000 1.034 93 A HN 0.331 nan 8.150 nan 0.000 0.491 94 L N 1.625 122.983 121.223 0.225 0.000 2.322 94 L HA 0.567 4.909 4.340 0.003 0.000 0.281 94 L C -1.127 175.881 176.870 0.230 0.000 1.014 94 L CA -0.568 54.391 54.840 0.198 0.000 0.815 94 L CB 1.033 43.145 42.059 0.088 0.000 1.247 94 L HN 0.667 nan 8.230 nan 0.000 0.421 95 L N 4.912 126.289 121.223 0.256 0.000 2.330 95 L HA 0.582 4.924 4.340 0.003 0.000 0.271 95 L C -1.049 175.925 176.870 0.174 0.000 1.013 95 L CA -0.908 54.075 54.840 0.238 0.000 0.816 95 L CB 2.092 44.283 42.059 0.219 0.000 1.287 95 L HN 0.437 nan 8.230 nan 0.000 0.435 96 L N 3.210 124.537 121.223 0.173 0.000 2.441 96 L HA 0.683 5.025 4.340 0.003 0.000 0.270 96 L C -0.746 176.182 176.870 0.097 0.000 0.973 96 L CA -0.398 54.511 54.840 0.115 0.000 0.842 96 L CB 1.891 44.003 42.059 0.088 0.000 1.239 96 L HN 0.382 nan 8.230 nan 0.000 0.406 97 V N 2.022 121.985 119.914 0.081 0.000 3.001 97 V HA 1.110 5.232 4.120 0.003 0.000 0.314 97 V C -0.486 175.687 176.094 0.130 0.000 1.099 97 V CA -0.109 62.236 62.300 0.074 0.000 0.989 97 V CB 1.373 33.185 31.823 -0.019 0.000 1.040 97 V HN 1.273 nan 8.190 nan 0.000 0.434 98 A N 2.246 125.143 122.820 0.128 0.000 2.605 98 A HA 0.851 5.173 4.320 0.003 0.000 0.294 98 A C -1.299 176.350 177.584 0.107 0.000 1.062 98 A CA -0.046 52.056 52.037 0.107 0.000 0.682 98 A CB 1.826 20.851 19.000 0.043 0.000 1.278 98 A HN 1.388 nan 8.150 nan 0.000 0.410 99 D N -0.113 120.345 120.400 0.098 0.000 2.784 99 D HA 0.319 4.961 4.640 0.003 0.000 0.256 99 D C 0.812 177.141 176.300 0.047 0.000 1.129 99 D CA -0.059 53.988 54.000 0.079 0.000 1.102 99 D CB 0.217 41.076 40.800 0.098 0.000 1.330 99 D HN 0.512 nan 8.370 nan 0.000 0.626 100 K N -0.818 119.605 120.400 0.039 0.000 2.442 100 K HA -0.034 4.288 4.320 0.003 0.000 0.198 100 K C 0.746 177.357 176.600 0.018 0.000 1.042 100 K CA 1.297 57.599 56.287 0.024 0.000 0.958 100 K CB -0.003 32.511 32.500 0.022 0.000 0.766 100 K HN 0.446 nan 8.250 nan 0.000 0.474 101 E N -0.255 119.960 120.200 0.025 0.000 2.467 101 E HA 0.115 4.466 4.350 0.003 0.000 0.213 101 E C -0.432 176.161 176.600 -0.012 0.000 0.823 101 E CA -0.165 56.242 56.400 0.012 0.000 1.233 101 E CB 0.616 30.331 29.700 0.025 0.000 1.233 101 E HN 0.291 nan 8.360 nan 0.000 0.585 102 N N 0.311 119.010 118.700 -0.001 0.000 2.381 102 N HA 0.550 5.291 4.740 0.003 0.000 0.294 102 N C -1.184 174.239 175.510 -0.145 0.000 1.216 102 N CA -0.518 52.470 53.050 -0.103 0.000 0.803 102 N CB 2.336 40.818 38.487 -0.009 0.000 1.372 102 N HN -0.126 nan 8.380 nan 0.000 0.500 103 I N 0.944 121.275 120.570 -0.399 0.000 2.569 103 I HA 0.463 4.635 4.170 0.003 0.000 0.290 103 I C -1.465 174.321 176.117 -0.552 0.000 1.088 103 I CA -0.532 60.600 61.300 -0.280 0.000 1.047 103 I CB 1.413 39.308 38.000 -0.175 0.000 1.237 103 I HN 0.347 nan 8.210 nan 0.000 0.421 104 F N 5.614 125.582 119.950 0.029 0.000 2.569 104 F HA 0.559 5.089 4.527 0.004 0.000 0.312 104 F C -0.244 175.564 175.800 0.012 0.000 1.109 104 F CA -0.553 57.460 58.000 0.022 0.000 0.919 104 F CB 2.006 41.026 39.000 0.034 0.000 1.211 104 F HN 0.143 nan 8.300 nan 0.000 0.446 105 I N 4.564 125.255 120.570 0.203 0.000 2.336 105 I HA 0.454 4.626 4.170 0.003 0.000 0.292 105 I C -0.667 175.527 176.117 0.130 0.000 0.991 105 I CA -0.417 60.957 61.300 0.123 0.000 1.227 105 I CB 1.176 39.215 38.000 0.064 0.000 1.366 105 I HN 0.401 nan 8.210 nan 0.000 0.466 106 I N 5.577 126.221 120.570 0.124 0.000 2.498 106 I HA 0.392 4.563 4.170 0.003 0.000 0.290 106 I C -0.133 176.039 176.117 0.092 0.000 1.032 106 I CA -0.323 61.053 61.300 0.127 0.000 1.073 106 I CB 2.080 40.197 38.000 0.194 0.000 1.251 106 I HN 0.577 nan 8.210 nan 0.000 0.426 107 S N 2.736 118.317 115.700 -0.199 0.000 2.671 107 S HA 0.578 5.050 4.470 0.003 0.000 0.299 107 S C 0.754 174.514 174.600 -1.400 0.000 1.116 107 S CA -0.280 57.560 58.200 -0.600 0.000 0.912 107 S CB 1.702 64.699 63.200 -0.339 0.000 1.130 107 S HN 0.790 nan 8.310 nan 0.000 0.501 108 G N 0.449 108.227 108.800 -1.704 0.000 2.776 108 G HA2 -0.003 3.959 3.960 0.003 0.000 0.209 108 G HA3 -0.003 3.959 3.960 0.003 0.000 0.209 108 G C 0.520 174.934 174.900 -0.811 0.000 1.145 108 G CA -0.093 43.899 45.100 -1.847 0.000 0.791 108 G HN 0.710 nan 8.290 nan 0.000 0.530 109 N N 0.698 119.073 118.700 -0.543 0.000 2.276 109 N HA 0.126 4.868 4.740 0.003 0.000 0.212 109 N C 1.570 176.938 175.510 -0.237 0.000 1.127 109 N CA 0.684 53.553 53.050 -0.303 0.000 0.834 109 N CB 0.568 38.926 38.487 -0.215 0.000 1.014 109 N HN 0.344 nan 8.380 nan 0.000 0.491 110 G N 0.691 109.322 108.800 -0.281 0.000 2.159 110 G HA2 -0.239 3.723 3.960 0.003 0.000 0.256 110 G HA3 -0.239 3.723 3.960 0.003 0.000 0.256 110 G C -0.135 174.694 174.900 -0.118 0.000 0.977 110 G CA -0.158 44.846 45.100 -0.158 0.000 0.652 110 G HN 0.255 nan 8.290 nan 0.000 0.531 111 E N -0.186 119.926 120.200 -0.146 0.000 2.338 111 E HA 0.497 4.849 4.350 0.003 0.000 0.272 111 E C -0.072 176.507 176.600 -0.034 0.000 1.029 111 E CA -0.222 56.129 56.400 -0.081 0.000 0.872 111 E CB 2.090 31.738 29.700 -0.086 0.000 1.015 111 E HN 0.283 nan 8.360 nan 0.000 0.417 112 V N 5.143 125.063 119.914 0.011 0.000 2.501 112 V HA 0.314 4.436 4.120 0.003 0.000 0.277 112 V C -0.355 175.833 176.094 0.156 0.000 1.004 112 V CA -0.405 61.935 62.300 0.067 0.000 0.862 112 V CB 0.555 32.371 31.823 -0.012 0.000 1.035 112 V HN 0.487 nan 8.190 nan 0.000 0.448 113 I N 3.797 124.480 120.570 0.188 0.000 2.389 113 I HA 0.490 4.662 4.170 0.003 0.000 0.288 113 I C -0.144 176.047 176.117 0.123 0.000 0.999 113 I CA -0.378 61.008 61.300 0.143 0.000 1.129 113 I CB 1.984 40.017 38.000 0.056 0.000 1.288 113 I HN 0.556 nan 8.210 nan 0.000 0.444 114 Q N 8.100 127.922 119.800 0.037 0.000 2.394 114 Q HA 0.448 4.790 4.340 0.003 0.000 0.259 114 Q C -2.424 173.506 176.000 -0.118 0.000 1.021 114 Q CA -1.724 53.960 55.803 -0.198 0.000 0.805 114 Q CB 1.307 29.766 28.738 -0.465 0.000 1.226 114 Q HN 0.348 nan 8.270 nan 0.000 0.476 115 P HA -0.027 nan 4.420 nan 0.000 0.266 115 P C -1.066 176.191 177.300 -0.073 0.000 1.195 115 P CA -0.016 63.044 63.100 -0.066 0.000 0.768 115 P CB 0.489 32.154 31.700 -0.058 0.000 0.838 116 D N 1.251 121.621 120.400 -0.049 0.000 2.896 116 D HA 0.201 4.843 4.640 0.003 0.000 0.240 116 D C -0.266 176.012 176.300 -0.037 0.000 1.193 116 D CA -0.056 53.918 54.000 -0.044 0.000 0.983 116 D CB -0.430 40.352 40.800 -0.030 0.000 1.074 116 D HN 0.147 nan 8.370 nan 0.000 0.496 117 D N -0.494 119.880 120.400 -0.044 0.000 2.713 117 D HA 0.123 4.765 4.640 0.003 0.000 0.306 117 D C -0.700 175.576 176.300 -0.040 0.000 1.299 117 D CA -0.473 53.506 54.000 -0.035 0.000 0.823 117 D CB 1.304 42.087 40.800 -0.028 0.000 1.353 117 D HN -0.193 nan 8.370 nan 0.000 0.447 118 D N -0.113 120.269 120.400 -0.031 0.000 2.336 118 D HA 0.432 5.074 4.640 0.003 0.000 0.228 118 D C -0.262 176.022 176.300 -0.027 0.000 1.120 118 D CA 0.176 54.158 54.000 -0.030 0.000 0.839 118 D CB 0.392 41.179 40.800 -0.021 0.000 0.932 118 D HN 0.385 nan 8.370 nan 0.000 0.509 119 A N 0.196 122.999 122.820 -0.029 0.000 2.549 119 A HA 0.797 5.119 4.320 0.003 0.000 0.297 119 A C -1.311 176.255 177.584 -0.030 0.000 1.061 119 A CA -0.551 51.472 52.037 -0.024 0.000 0.690 119 A CB 2.055 21.047 19.000 -0.015 0.000 1.287 119 A HN 0.072 nan 8.150 nan 0.000 0.402 120 A N 0.022 122.826 122.820 -0.026 0.000 2.594 120 A HA 1.047 5.369 4.320 0.003 0.000 0.295 120 A C -0.547 177.026 177.584 -0.019 0.000 1.071 120 A CA 0.016 52.036 52.037 -0.028 0.000 0.685 120 A CB 1.323 20.302 19.000 -0.035 0.000 1.285 120 A HN 2.705 nan 8.150 nan 0.000 0.405 121 A N 0.453 123.259 122.820 -0.022 0.000 2.604 121 A HA 0.838 5.159 4.320 0.003 0.000 0.295 121 A C -0.808 176.760 177.584 -0.028 0.000 1.067 121 A CA 0.038 52.061 52.037 -0.022 0.000 0.683 121 A CB 0.792 19.773 19.000 -0.032 0.000 1.281 121 A HN 2.165 nan 8.150 nan 0.000 0.407 122 I N -1.804 118.753 120.570 -0.023 0.000 3.174 122 I HA 0.974 5.146 4.170 0.003 0.000 0.313 122 I C 0.293 176.387 176.117 -0.039 0.000 1.155 122 I CA -0.507 60.777 61.300 -0.025 0.000 0.977 122 I CB 2.098 40.102 38.000 0.006 0.000 1.248 122 I HN 2.190 nan 8.210 nan 0.000 0.453 123 G N 1.919 110.691 108.800 -0.046 0.000 2.663 123 G HA2 -0.131 3.831 3.960 0.003 0.000 0.686 123 G HA3 -0.131 3.831 3.960 0.003 0.000 0.686 123 G C 0.300 175.153 174.900 -0.077 0.000 1.288 123 G CA -0.059 45.009 45.100 -0.053 0.000 0.836 123 G HN 1.520 nan 8.290 nan 0.000 0.584 124 S N -0.821 114.839 115.700 -0.067 0.000 2.387 124 S HA -0.006 4.465 4.470 0.003 0.000 0.230 124 S C 2.359 176.914 174.600 -0.076 0.000 1.035 124 S CA 2.228 60.394 58.200 -0.058 0.000 1.014 124 S CB -0.350 62.840 63.200 -0.017 0.000 0.836 124 S HN 2.213 nan 8.310 nan 0.000 0.466 125 G N 0.354 109.144 108.800 -0.017 0.000 3.042 125 G HA2 0.417 4.379 3.960 0.003 0.000 0.212 125 G HA3 0.417 4.379 3.960 0.003 0.000 0.212 125 G C 1.184 175.982 174.900 -0.170 0.000 1.166 125 G CA 0.257 45.353 45.100 -0.008 0.000 0.767 125 G HN 0.616 nan 8.290 nan 0.000 0.546 126 G N 2.562 111.262 108.800 -0.167 0.000 2.599 126 G HA2 -0.236 3.726 3.960 0.003 0.000 0.219 126 G HA3 -0.236 3.726 3.960 0.003 0.000 0.219 126 G C 0.495 175.284 174.900 -0.185 0.000 1.193 126 G CA 1.437 46.455 45.100 -0.137 0.000 0.778 126 G HN 0.437 nan 8.290 nan 0.000 0.589 127 P HA -0.183 nan 4.420 nan 0.000 0.216 127 P C 1.135 178.335 177.300 -0.167 0.000 1.150 127 P CA 1.556 64.494 63.100 -0.271 0.000 0.843 127 P CB -0.226 31.262 31.700 -0.353 0.000 0.787 128 Y N 0.791 121.096 120.300 0.007 0.000 2.163 128 Y HA 0.030 4.582 4.550 0.003 0.000 0.288 128 Y C 2.981 178.884 175.900 0.004 0.000 1.136 128 Y CA 0.528 58.632 58.100 0.007 0.000 1.147 128 Y CB -2.053 36.414 38.460 0.011 0.000 0.987 128 Y HN -0.043 nan 8.280 nan 0.000 0.509 129 A N 0.006 122.899 122.820 0.121 0.000 1.933 129 A HA -0.139 4.183 4.320 0.003 0.000 0.218 129 A C 2.236 179.842 177.584 0.036 0.000 1.175 129 A CA 1.501 53.580 52.037 0.069 0.000 0.628 129 A CB -1.033 17.992 19.000 0.042 0.000 0.814 129 A HN 0.377 nan 8.150 nan 0.000 0.444 130 L N -0.186 121.044 121.223 0.011 0.000 2.017 130 L HA -0.067 4.275 4.340 0.003 0.000 0.208 130 L C 2.731 179.610 176.870 0.014 0.000 1.073 130 L CA 2.156 56.995 54.840 -0.001 0.000 0.745 130 L CB -1.008 41.036 42.059 -0.025 0.000 0.894 130 L HN 0.357 nan 8.230 nan 0.000 0.432 131 A N -0.605 122.233 122.820 0.031 0.000 1.883 131 A HA -0.148 4.174 4.320 0.003 0.000 0.217 131 A C 2.446 180.052 177.584 0.036 0.000 1.186 131 A CA 2.067 54.127 52.037 0.038 0.000 0.624 131 A CB -1.217 17.823 19.000 0.067 0.000 0.822 131 A HN 0.556 nan 8.150 nan 0.000 0.444 132 A N -0.266 122.582 122.820 0.046 0.000 1.902 132 A HA 0.164 4.486 4.320 0.003 0.000 0.217 132 A C 2.512 180.109 177.584 0.023 0.000 1.181 132 A CA 2.140 54.198 52.037 0.035 0.000 0.623 132 A CB -1.021 18.005 19.000 0.042 0.000 0.818 132 A HN 1.072 nan 8.150 nan 0.000 0.443 133 A N -0.080 122.752 122.820 0.020 0.000 1.877 133 A HA -0.171 4.151 4.320 0.003 0.000 0.216 133 A C 2.113 179.701 177.584 0.007 0.000 1.186 133 A CA 1.836 53.880 52.037 0.012 0.000 0.620 133 A CB -0.450 18.555 19.000 0.008 0.000 0.822 133 A HN 0.544 nan 8.150 nan 0.000 0.443 134 K N -0.293 120.111 120.400 0.007 0.000 2.097 134 K HA -0.043 4.279 4.320 0.003 0.000 0.206 134 K C 2.289 178.892 176.600 0.005 0.000 1.049 134 K CA 1.045 57.334 56.287 0.003 0.000 0.933 134 K CB -0.325 32.176 32.500 0.002 0.000 0.717 134 K HN 0.445 nan 8.250 nan 0.000 0.442 135 A N 1.117 123.943 122.820 0.009 0.000 1.902 135 A HA -0.154 4.167 4.320 0.003 0.000 0.217 135 A C 1.998 179.586 177.584 0.006 0.000 1.181 135 A CA 1.323 53.365 52.037 0.008 0.000 0.623 135 A CB -0.377 18.631 19.000 0.012 0.000 0.818 135 A HN 0.091 nan 8.150 nan 0.000 0.443 136 L N -0.608 120.619 121.223 0.007 0.000 2.109 136 L HA 0.021 4.362 4.340 0.003 0.000 0.207 136 L C 2.416 179.288 176.870 0.003 0.000 1.086 136 L CA 1.143 55.986 54.840 0.005 0.000 0.760 136 L CB -0.899 41.164 42.059 0.007 0.000 0.910 136 L HN 0.349 nan 8.230 nan 0.000 0.437 137 L N -0.962 120.262 121.223 0.002 0.000 2.046 137 L HA -0.204 4.137 4.340 0.003 0.000 0.208 137 L C 2.448 179.318 176.870 -0.000 0.000 1.077 137 L CA 1.250 56.090 54.840 0.000 0.000 0.747 137 L CB -0.252 41.806 42.059 -0.002 0.000 0.896 137 L HN 0.239 nan 8.230 nan 0.000 0.432 138 R N -0.568 119.932 120.500 0.000 0.000 2.276 138 R HA 0.032 4.374 4.340 0.003 0.000 0.196 138 R C 0.663 176.963 176.300 0.001 0.000 0.961 138 R CA 0.635 56.735 56.100 0.000 0.000 1.024 138 R CB 0.015 30.315 30.300 -0.000 0.000 0.940 138 R HN 0.401 nan 8.270 nan 0.000 0.480 139 N N -0.367 118.334 118.700 0.002 0.000 2.194 139 N HA 0.009 4.750 4.740 0.003 0.000 0.231 139 N C -0.715 174.796 175.510 0.002 0.000 1.247 139 N CA -0.018 53.033 53.050 0.002 0.000 0.884 139 N CB 1.575 40.064 38.487 0.002 0.000 1.146 139 N HN 0.082 nan 8.380 nan 0.000 0.516 140 T N -2.706 111.849 114.554 0.002 0.000 2.812 140 T HA 0.323 4.675 4.350 0.003 0.000 0.294 140 T C -1.039 173.662 174.700 0.001 0.000 1.159 140 T CA -0.808 61.293 62.100 0.002 0.000 1.008 140 T CB 1.667 70.537 68.868 0.002 0.000 1.289 140 T HN -0.030 nan 8.240 nan 0.000 0.514 141 D N 0.282 120.683 120.400 0.001 0.000 2.463 141 D HA 0.248 4.889 4.640 0.003 0.000 0.224 141 D C 0.380 176.681 176.300 0.002 0.000 1.174 141 D CA -0.490 53.511 54.000 0.001 0.000 0.829 141 D CB -0.473 40.327 40.800 0.001 0.000 0.993 141 D HN 0.516 nan 8.370 nan 0.000 0.497 142 L N 1.365 122.589 121.223 0.002 0.000 2.461 142 L HA 0.157 4.499 4.340 0.003 0.000 0.272 142 L C 1.225 178.096 176.870 0.002 0.000 1.197 142 L CA -0.439 54.403 54.840 0.002 0.000 0.836 142 L CB 0.723 42.783 42.059 0.003 0.000 1.105 142 L HN 0.120 nan 8.230 nan 0.000 0.477 143 S N 1.782 117.484 115.700 0.003 0.000 2.600 143 S HA 0.261 4.732 4.470 0.003 0.000 0.265 143 S C 1.124 175.725 174.600 0.003 0.000 1.325 143 S CA -0.196 58.005 58.200 0.003 0.000 1.002 143 S CB 1.428 64.630 63.200 0.003 0.000 0.921 143 S HN 0.699 nan 8.310 nan 0.000 0.554 144 A N 1.545 124.366 122.820 0.002 0.000 1.908 144 A HA -0.139 4.183 4.320 0.003 0.000 0.218 144 A C 2.243 179.830 177.584 0.004 0.000 1.181 144 A CA 2.003 54.042 52.037 0.002 0.000 0.627 144 A CB -1.026 17.975 19.000 0.002 0.000 0.818 144 A HN 0.890 nan 8.150 nan 0.000 0.445 145 R N 0.151 120.654 120.500 0.005 0.000 2.083 145 R HA -0.131 4.210 4.340 0.003 0.000 0.237 145 R C 1.902 178.205 176.300 0.006 0.000 1.137 145 R CA 2.101 58.204 56.100 0.006 0.000 0.951 145 R CB -0.562 29.741 30.300 0.006 0.000 0.851 145 R HN 0.517 nan 8.270 nan 0.000 0.434 146 E N 0.365 120.568 120.200 0.005 0.000 2.077 146 E HA -0.155 4.197 4.350 0.003 0.000 0.193 146 E C 2.176 178.780 176.600 0.006 0.000 0.989 146 E CA 1.489 57.892 56.400 0.005 0.000 0.800 146 E CB -0.308 29.395 29.700 0.005 0.000 0.746 146 E HN 0.449 nan 8.360 nan 0.000 0.452 147 I N 0.591 121.165 120.570 0.006 0.000 2.163 147 I HA -0.260 3.912 4.170 0.003 0.000 0.243 147 I C 2.461 178.583 176.117 0.009 0.000 1.085 147 I CA 0.849 62.153 61.300 0.007 0.000 1.347 147 I CB -0.378 37.625 38.000 0.005 0.000 1.044 147 I HN -0.054 nan 8.210 nan 0.000 0.408 148 V N 0.871 120.790 119.914 0.008 0.000 2.287 148 V HA -0.299 3.823 4.120 0.003 0.000 0.248 148 V C 2.402 178.502 176.094 0.011 0.000 1.053 148 V CA 2.013 64.318 62.300 0.009 0.000 1.027 148 V CB -0.683 31.145 31.823 0.008 0.000 0.646 148 V HN 0.447 nan 8.190 nan 0.000 0.447 149 E N -0.057 120.149 120.200 0.010 0.000 2.058 149 E HA -0.272 4.079 4.350 0.003 0.000 0.194 149 E C 2.305 178.912 176.600 0.011 0.000 0.997 149 E CA 1.492 57.898 56.400 0.010 0.000 0.801 149 E CB -0.200 29.505 29.700 0.008 0.000 0.746 149 E HN 0.592 nan 8.360 nan 0.000 0.450 150 K N 0.439 120.845 120.400 0.011 0.000 2.057 150 K HA -0.075 4.247 4.320 0.003 0.000 0.206 150 K C 2.172 178.781 176.600 0.016 0.000 1.050 150 K CA 1.050 57.344 56.287 0.011 0.000 0.935 150 K CB -0.092 32.414 32.500 0.009 0.000 0.715 150 K HN 0.044 nan 8.250 nan 0.000 0.439 151 A N 1.188 124.019 122.820 0.019 0.000 1.898 151 A HA -0.124 4.198 4.320 0.003 0.000 0.216 151 A C 2.119 179.725 177.584 0.035 0.000 1.181 151 A CA 1.222 53.276 52.037 0.028 0.000 0.620 151 A CB -0.305 18.710 19.000 0.025 0.000 0.819 151 A HN 0.103 nan 8.150 nan 0.000 0.442 152 M N -0.256 119.361 119.600 0.028 0.000 2.117 152 M HA -0.104 4.378 4.480 0.003 0.000 0.262 152 M C 2.189 178.508 176.300 0.032 0.000 1.065 152 M CA 1.959 57.277 55.300 0.031 0.000 1.114 152 M CB -1.934 30.678 32.600 0.021 0.000 1.361 152 M HN 0.436 nan 8.290 nan 0.000 0.408 153 T N 1.295 115.863 114.554 0.023 0.000 2.684 153 T HA -0.095 4.257 4.350 0.003 0.000 0.267 153 T C 1.948 176.659 174.700 0.018 0.000 1.036 153 T CA 1.270 63.380 62.100 0.017 0.000 1.148 153 T CB -0.260 68.614 68.868 0.011 0.000 0.863 153 T HN 0.312 nan 8.240 nan 0.000 0.436 154 I N 1.131 121.714 120.570 0.022 0.000 2.361 154 I HA -0.163 4.009 4.170 0.003 0.000 0.251 154 I C 2.814 178.949 176.117 0.030 0.000 1.133 154 I CA 0.924 62.235 61.300 0.018 0.000 1.413 154 I CB -0.393 37.621 38.000 0.023 0.000 1.073 154 I HN 0.201 nan 8.210 nan 0.000 0.424 155 A N 0.751 123.614 122.820 0.071 0.000 1.898 155 A HA -0.074 4.248 4.320 0.003 0.000 0.216 155 A C 2.420 180.062 177.584 0.096 0.000 1.181 155 A CA 1.683 53.802 52.037 0.137 0.000 0.620 155 A CB -1.259 17.835 19.000 0.156 0.000 0.819 155 A HN 0.439 nan 8.150 nan 0.000 0.442 156 G N -0.582 108.252 108.800 0.057 0.000 2.443 156 G HA2 -0.185 3.777 3.960 0.003 0.000 0.219 156 G HA3 -0.185 3.777 3.960 0.003 0.000 0.219 156 G C 1.414 176.318 174.900 0.006 0.000 1.131 156 G CA 1.019 46.141 45.100 0.038 0.000 0.775 156 G HN 0.685 nan 8.290 nan 0.000 0.547 157 E N -0.049 120.146 120.200 -0.008 0.000 2.107 157 E HA -0.019 4.333 4.350 0.003 0.000 0.191 157 E C 2.270 178.830 176.600 -0.067 0.000 0.982 157 E CA 0.510 56.890 56.400 -0.032 0.000 0.809 157 E CB -0.114 29.569 29.700 -0.029 0.000 0.756 157 E HN 0.522 nan 8.360 nan 0.000 0.459 158 I N 0.175 120.683 120.570 -0.103 0.000 2.585 158 I HA -0.028 4.144 4.170 0.003 0.000 0.254 158 I C 1.181 177.175 176.117 -0.204 0.000 1.129 158 I CA -0.209 60.963 61.300 -0.214 0.000 1.455 158 I CB 0.366 38.112 38.000 -0.423 0.000 1.111 158 I HN 0.137 nan 8.210 nan 0.000 0.433 159 C N 3.087 122.337 119.300 -0.084 0.000 2.347 159 C HA 0.279 4.741 4.460 0.003 0.000 0.353 159 C C 1.988 176.985 174.990 0.011 0.000 1.273 159 C CA -0.935 58.117 59.018 0.058 0.000 1.861 159 C CB -0.162 27.755 27.740 0.295 0.000 2.420 159 C HN 0.474 nan 8.230 nan 0.000 0.542 160 I N 2.080 122.603 120.570 -0.077 0.000 3.176 160 I HA 0.028 4.200 4.170 0.003 0.000 0.275 160 I C 0.597 176.540 176.117 -0.290 0.000 1.298 160 I CA 1.291 62.458 61.300 -0.223 0.000 1.445 160 I CB -0.385 37.395 38.000 -0.366 0.000 1.075 160 I HN 0.731 nan 8.210 nan 0.000 0.482 161 Y N 1.340 121.665 120.300 0.042 0.000 2.458 161 Y HA 0.305 4.857 4.550 0.004 0.000 0.256 161 Y C 0.506 176.425 175.900 0.033 0.000 1.159 161 Y CA -0.247 57.875 58.100 0.036 0.000 1.261 161 Y CB 0.536 39.018 38.460 0.036 0.000 1.119 161 Y HN 0.047 nan 8.280 nan 0.000 0.524 162 T N 1.495 116.134 114.554 0.143 0.000 2.848 162 T HA 0.277 4.629 4.350 0.003 0.000 0.285 162 T C -0.465 174.268 174.700 0.054 0.000 0.995 162 T CA -0.962 61.197 62.100 0.098 0.000 0.970 162 T CB 1.251 70.186 68.868 0.113 0.000 0.976 162 T HN 0.223 nan 8.240 nan 0.000 0.441 163 N N 1.583 120.306 118.700 0.039 0.000 2.725 163 N HA 0.264 5.006 4.740 0.003 0.000 0.312 163 N C 0.391 175.912 175.510 0.019 0.000 1.295 163 N CA -0.843 52.220 53.050 0.022 0.000 0.914 163 N CB 0.634 39.132 38.487 0.018 0.000 1.177 163 N HN 0.283 nan 8.380 nan 0.000 0.601 164 Q N -0.937 118.871 119.800 0.013 0.000 2.280 164 Q HA 0.197 4.538 4.340 0.003 0.000 0.201 164 Q C -0.605 175.401 176.000 0.011 0.000 0.890 164 Q CA 0.039 55.849 55.803 0.011 0.000 0.947 164 Q CB -0.568 28.174 28.738 0.007 0.000 1.081 164 Q HN 0.605 nan 8.270 nan 0.000 0.502 165 N N 1.605 120.311 118.700 0.011 0.000 2.521 165 N HA 0.279 5.021 4.740 0.003 0.000 0.236 165 N C -0.727 174.789 175.510 0.009 0.000 1.067 165 N CA -0.104 52.953 53.050 0.010 0.000 0.939 165 N CB 0.638 39.132 38.487 0.012 0.000 1.201 165 N HN 0.071 nan 8.380 nan 0.000 0.511 166 I N 1.913 122.488 120.570 0.009 0.000 2.359 166 I HA 0.289 4.460 4.170 0.003 0.000 0.294 166 I C -0.023 176.099 176.117 0.008 0.000 0.987 166 I CA -0.971 60.334 61.300 0.008 0.000 1.225 166 I CB 1.556 39.561 38.000 0.009 0.000 1.366 166 I HN 0.040 nan 8.210 nan 0.000 0.466 167 V N 7.308 127.226 119.914 0.007 0.000 2.435 167 V HA 0.495 4.616 4.120 0.003 0.000 0.290 167 V C -0.020 176.081 176.094 0.011 0.000 1.030 167 V CA -0.444 61.863 62.300 0.012 0.000 0.881 167 V CB 1.848 33.681 31.823 0.016 0.000 0.983 167 V HN 0.484 nan 8.190 nan 0.000 0.445 168 I N 3.913 124.491 120.570 0.013 0.000 2.608 168 I HA 0.576 4.748 4.170 0.003 0.000 0.295 168 I C -0.574 175.552 176.117 0.014 0.000 1.049 168 I CA -0.518 60.790 61.300 0.012 0.000 1.063 168 I CB 2.263 40.270 38.000 0.011 0.000 1.248 168 I HN 0.492 nan 8.210 nan 0.000 0.424 169 E N 5.069 125.278 120.200 0.014 0.000 2.317 169 E HA 0.548 4.900 4.350 0.003 0.000 0.270 169 E C -1.365 175.242 176.600 0.012 0.000 0.885 169 E CA -0.679 55.729 56.400 0.013 0.000 0.760 169 E CB 2.759 32.468 29.700 0.014 0.000 1.227 169 E HN 0.521 nan 8.360 nan 0.000 0.434 170 E N 0.396 120.603 120.200 0.011 0.000 2.343 170 E HA 0.626 4.978 4.350 0.003 0.000 0.270 170 E C -0.489 176.118 176.600 0.011 0.000 0.895 170 E CA -0.996 55.410 56.400 0.010 0.000 0.767 170 E CB 2.520 32.225 29.700 0.009 0.000 1.248 170 E HN 0.294 nan 8.360 nan 0.000 0.440 171 V N 0.000 119.921 119.914 0.012 0.000 2.409 171 V HA 0.000 4.122 4.120 0.003 0.000 0.244 171 V CA 0.000 62.308 62.300 0.013 0.000 1.235 171 V CB 0.000 31.834 31.823 0.019 0.000 1.184 171 V HN 0.000 nan 8.190 nan 0.000 0.556