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_B 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 0.000 174.695 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 2 T N 3.237 117.777 114.554 -0.023 0.000 3.071 2 T HA 0.607 4.959 4.350 0.002 0.000 0.311 2 T C -1.125 173.550 174.700 -0.043 0.000 1.042 2 T CA -0.644 61.437 62.100 -0.031 0.000 1.028 2 T CB 0.750 69.616 68.868 -0.004 0.000 1.068 2 T HN 0.422 nan 8.240 nan 0.000 0.451 3 I N 4.111 124.654 120.570 -0.045 0.000 2.466 3 I HA 0.583 4.755 4.170 0.002 0.000 0.289 3 I C -0.886 175.217 176.117 -0.024 0.000 1.026 3 I CA -0.903 60.372 61.300 -0.042 0.000 1.078 3 I CB 1.655 39.628 38.000 -0.044 0.000 1.249 3 I HN 0.493 nan 8.210 nan 0.000 0.429 4 L N 7.616 128.829 121.223 -0.017 0.000 2.408 4 L HA 0.778 5.119 4.340 0.002 0.000 0.268 4 L C -1.511 175.355 176.870 -0.008 0.000 0.986 4 L CA -0.561 54.272 54.840 -0.011 0.000 0.820 4 L CB 2.095 44.150 42.059 -0.006 0.000 1.303 4 L HN 0.360 nan 8.230 nan 0.000 0.411 5 V N 5.671 125.580 119.914 -0.008 0.000 2.656 5 V HA 0.851 4.972 4.120 0.002 0.000 0.307 5 V C -1.457 174.630 176.094 -0.012 0.000 1.051 5 V CA -0.304 61.991 62.300 -0.009 0.000 0.893 5 V CB 2.236 34.054 31.823 -0.009 0.000 0.999 5 V HN 0.638 nan 8.190 nan 0.000 0.426 6 V N 6.865 126.773 119.914 -0.011 0.000 2.760 6 V HA 0.633 4.755 4.120 0.002 0.000 0.309 6 V C -0.344 175.743 176.094 -0.012 0.000 1.077 6 V CA -0.794 61.499 62.300 -0.012 0.000 0.910 6 V CB 2.066 33.885 31.823 -0.007 0.000 1.008 6 V HN 0.949 nan 8.190 nan 0.000 0.424 7 R N 3.814 124.304 120.500 -0.016 0.000 2.445 7 R HA 0.843 5.185 4.340 0.002 0.000 0.308 7 R C -0.680 175.613 176.300 -0.012 0.000 0.961 7 R CA -0.696 55.395 56.100 -0.016 0.000 0.862 7 R CB 1.410 31.696 30.300 -0.023 0.000 1.144 7 R HN 0.849 nan 8.270 nan 0.000 0.447 8 R N 3.636 124.131 120.500 -0.008 0.000 2.563 8 R HA 0.145 4.486 4.340 0.002 0.000 0.262 8 R C -1.200 175.098 176.300 -0.004 0.000 1.128 8 R CA -0.483 55.613 56.100 -0.006 0.000 0.969 8 R CB 0.872 31.169 30.300 -0.005 0.000 1.251 8 R HN 0.880 nan 8.270 nan 0.000 0.442 9 N N 2.733 121.430 118.700 -0.004 0.000 2.738 9 N HA -0.184 4.557 4.740 0.002 0.000 0.249 9 N C 0.521 176.030 175.510 -0.002 0.000 1.047 9 N CA 1.755 54.803 53.050 -0.002 0.000 0.707 9 N CB -1.151 37.335 38.487 -0.001 0.000 0.937 9 N HN 1.154 nan 8.380 nan 0.000 0.545 10 G N -0.875 107.923 108.800 -0.002 0.000 2.166 10 G HA2 -0.349 3.613 3.960 0.002 0.000 0.260 10 G HA3 -0.349 3.613 3.960 0.002 0.000 0.260 10 G C -0.130 174.769 174.900 -0.000 0.000 0.986 10 G CA 0.933 46.033 45.100 -0.001 0.000 0.683 10 G HN 0.606 nan 8.290 nan 0.000 0.527 11 Q N -0.128 119.671 119.800 -0.002 0.000 2.340 11 Q HA 0.599 4.941 4.340 0.002 0.000 0.268 11 Q C -0.839 175.159 176.000 -0.003 0.000 1.031 11 Q CA -0.433 55.369 55.803 -0.001 0.000 0.804 11 Q CB 2.079 30.816 28.738 -0.000 0.000 1.286 11 Q HN 0.146 nan 8.270 nan 0.000 0.448 12 T N 1.938 116.491 114.554 -0.001 0.000 2.772 12 T HA 0.464 4.816 4.350 0.002 0.000 0.288 12 T C -0.665 174.034 174.700 -0.001 0.000 0.994 12 T CA -0.432 61.666 62.100 -0.003 0.000 0.951 12 T CB 0.885 69.751 68.868 -0.003 0.000 0.933 12 T HN 0.239 nan 8.240 nan 0.000 0.447 13 V N 4.904 124.816 119.914 -0.003 0.000 2.495 13 V HA 0.585 4.707 4.120 0.002 0.000 0.298 13 V C -0.231 175.861 176.094 -0.002 0.000 1.031 13 V CA -0.867 61.433 62.300 -0.001 0.000 0.871 13 V CB 1.865 33.687 31.823 -0.001 0.000 0.988 13 V HN 0.858 nan 8.190 nan 0.000 0.432 14 M N 3.695 123.294 119.600 -0.001 0.000 2.321 14 M HA 0.793 5.275 4.480 0.002 0.000 0.315 14 M C -0.173 176.124 176.300 -0.005 0.000 1.052 14 M CA -0.255 55.043 55.300 -0.003 0.000 0.936 14 M CB 1.861 34.461 32.600 0.001 0.000 1.639 14 M HN 0.819 nan 8.290 nan 0.000 0.433 15 G N 1.811 110.605 108.800 -0.009 0.000 2.498 15 G HA2 0.841 4.802 3.960 0.002 0.000 0.312 15 G HA3 0.841 4.802 3.960 0.002 0.000 0.312 15 G C -1.284 173.601 174.900 -0.025 0.000 1.230 15 G CA -0.813 44.279 45.100 -0.013 0.000 0.968 15 G HN 0.911 nan 8.290 nan 0.000 0.481 16 G N 0.229 109.010 108.800 -0.033 0.000 2.706 16 G HA2 0.550 4.511 3.960 0.002 0.000 0.297 16 G HA3 0.550 4.511 3.960 0.002 0.000 0.297 16 G C -0.778 174.097 174.900 -0.042 0.000 1.403 16 G CA -0.555 44.512 45.100 -0.056 0.000 0.954 16 G HN 0.758 nan 8.290 nan 0.000 0.500 17 D N -0.238 120.140 120.400 -0.037 0.000 2.414 17 D HA 0.405 5.047 4.640 0.002 0.000 0.259 17 D C 0.930 177.216 176.300 -0.023 0.000 1.269 17 D CA 0.069 54.060 54.000 -0.016 0.000 1.028 17 D CB 1.705 42.506 40.800 0.003 0.000 1.093 17 D HN 0.578 nan 8.370 nan 0.000 0.545 18 G N -1.264 107.534 108.800 -0.003 0.000 3.519 18 G HA2 0.002 3.963 3.960 0.002 0.000 0.269 18 G HA3 0.002 3.963 3.960 0.002 0.000 0.269 18 G C 0.375 175.286 174.900 0.018 0.000 1.028 18 G CA -0.296 44.805 45.100 0.002 0.000 0.809 18 G HN 0.508 nan 8.290 nan 0.000 0.521 19 Q N 1.019 120.835 119.800 0.026 0.000 2.286 19 Q HA 0.467 4.809 4.340 0.002 0.000 0.257 19 Q C -1.120 174.917 176.000 0.062 0.000 0.941 19 Q CA -0.102 55.730 55.803 0.048 0.000 0.912 19 Q CB 1.457 30.231 28.738 0.061 0.000 1.192 19 Q HN 0.001 nan 8.270 nan 0.000 0.410 20 V N 4.112 124.071 119.914 0.075 0.000 2.407 20 V HA 0.353 4.475 4.120 0.002 0.000 0.291 20 V C -0.517 175.651 176.094 0.124 0.000 1.018 20 V CA -0.621 61.734 62.300 0.092 0.000 0.842 20 V CB 1.808 33.678 31.823 0.080 0.000 0.996 20 V HN 0.829 nan 8.190 nan 0.000 0.426 21 T N 5.382 120.028 114.554 0.154 0.000 2.823 21 T HA 0.596 4.948 4.350 0.002 0.000 0.279 21 T C -0.918 173.925 174.700 0.239 0.000 0.998 21 T CA -0.264 61.953 62.100 0.195 0.000 0.994 21 T CB 1.471 70.491 68.868 0.253 0.000 0.960 21 T HN 0.444 nan 8.240 nan 0.000 0.448 22 F N 2.824 122.818 119.950 0.073 0.000 2.434 22 F HA 0.577 5.105 4.527 0.002 0.000 0.355 22 F C 0.796 176.634 175.800 0.063 0.000 1.115 22 F CA 0.050 58.083 58.000 0.055 0.000 1.010 22 F CB 0.061 39.085 39.000 0.040 0.000 1.234 22 F HN 0.871 nan 8.300 nan 0.000 0.439 23 G N 4.182 112.762 108.800 -0.366 0.000 2.595 23 G HA2 -0.321 3.641 3.960 0.002 0.000 0.297 23 G HA3 -0.321 3.641 3.960 0.002 0.000 0.297 23 G C 0.584 175.438 174.900 -0.075 0.000 1.181 23 G CA 0.560 45.452 45.100 -0.347 0.000 0.963 23 G HN 1.721 nan 8.290 nan 0.000 0.541 24 S N 0.249 115.909 115.700 -0.067 0.000 2.855 24 S HA 0.564 5.035 4.470 0.002 0.000 0.249 24 S C 0.253 174.863 174.600 0.017 0.000 1.033 24 S CA 1.030 59.231 58.200 0.001 0.000 1.038 24 S CB 0.242 63.431 63.200 -0.019 0.000 0.960 24 S HN 2.031 nan 8.310 nan 0.000 0.548 25 T N -0.734 113.851 114.554 0.051 0.000 2.863 25 T HA 0.702 5.053 4.350 0.002 0.000 0.285 25 T C -0.492 174.278 174.700 0.117 0.000 1.009 25 T CA -0.714 61.436 62.100 0.082 0.000 0.989 25 T CB 1.538 70.474 68.868 0.113 0.000 1.004 25 T HN 0.043 nan 8.240 nan 0.000 0.455 26 V N 4.791 124.757 119.914 0.087 0.000 2.432 26 V HA 0.226 4.348 4.120 0.002 0.000 0.271 26 V C 1.170 177.317 176.094 0.088 0.000 1.046 26 V CA -0.363 61.990 62.300 0.088 0.000 0.945 26 V CB 0.507 32.364 31.823 0.057 0.000 0.992 26 V HN 0.899 nan 8.190 nan 0.000 0.471 27 L N 3.419 124.701 121.223 0.098 0.000 2.354 27 L HA 0.302 4.644 4.340 0.002 0.000 0.212 27 L C 0.980 177.881 176.870 0.051 0.000 1.091 27 L CA 0.728 55.612 54.840 0.074 0.000 0.828 27 L CB 0.103 42.204 42.059 0.069 0.000 0.973 27 L HN 0.585 nan 8.230 nan 0.000 0.461 28 K N -0.883 119.549 120.400 0.054 0.000 2.542 28 K HA 0.401 4.722 4.320 0.002 0.000 0.259 28 K C -0.166 176.459 176.600 0.042 0.000 0.932 28 K CA -0.175 56.138 56.287 0.043 0.000 0.820 28 K CB 2.088 34.614 32.500 0.042 0.000 1.345 28 K HN -0.110 nan 8.250 nan 0.000 0.432 29 G N 1.620 110.440 108.800 0.033 0.000 3.228 29 G HA2 0.009 3.971 3.960 0.002 0.000 0.245 29 G HA3 0.009 3.971 3.960 0.002 0.000 0.245 29 G C 0.021 174.935 174.900 0.024 0.000 1.051 29 G CA -0.171 44.947 45.100 0.029 0.000 0.809 29 G HN 0.670 nan 8.290 nan 0.000 0.531 30 N N 0.680 119.394 118.700 0.024 0.000 2.480 30 N HA 0.397 5.139 4.740 0.002 0.000 0.281 30 N C 0.414 175.939 175.510 0.024 0.000 1.381 30 N CA -0.246 52.816 53.050 0.021 0.000 0.903 30 N CB 0.349 38.848 38.487 0.020 0.000 1.274 30 N HN 0.111 nan 8.380 nan 0.000 0.505 31 A N 0.885 123.720 122.820 0.025 0.000 2.466 31 A HA 0.251 4.572 4.320 0.002 0.000 0.238 31 A C 0.290 177.883 177.584 0.016 0.000 1.074 31 A CA -0.259 51.796 52.037 0.030 0.000 0.774 31 A CB 0.278 19.294 19.000 0.026 0.000 1.015 31 A HN 0.468 nan 8.150 nan 0.000 0.498 32 R N 1.254 121.778 120.500 0.041 0.000 2.287 32 R HA 0.267 4.608 4.340 0.002 0.000 0.316 32 R C -0.090 176.223 176.300 0.021 0.000 1.050 32 R CA -0.233 55.890 56.100 0.038 0.000 0.983 32 R CB 0.330 30.676 30.300 0.076 0.000 1.140 32 R HN 0.788 nan 8.270 nan 0.000 0.528 33 K N 1.597 121.907 120.400 -0.150 0.000 2.387 33 K HA 0.157 4.479 4.320 0.002 0.000 0.198 33 K C -0.296 176.108 176.600 -0.326 0.000 1.022 33 K CA 0.128 56.085 56.287 -0.550 0.000 1.128 33 K CB 1.060 33.194 32.500 -0.610 0.000 0.853 33 K HN 0.170 nan 8.250 nan 0.000 0.523 34 V N 2.452 122.345 119.914 -0.036 0.000 2.531 34 V HA 0.354 4.476 4.120 0.002 0.000 0.301 34 V C -0.317 175.828 176.094 0.085 0.000 1.034 34 V CA -0.985 61.338 62.300 0.039 0.000 0.865 34 V CB 1.609 33.430 31.823 -0.003 0.000 0.995 34 V HN 0.138 nan 8.190 nan 0.000 0.424 35 R N 3.021 123.563 120.500 0.070 0.000 2.939 35 R HA 0.689 5.031 4.340 0.002 0.000 0.254 35 R C -0.958 175.293 176.300 -0.082 0.000 1.123 35 R CA -1.037 55.061 56.100 -0.002 0.000 1.020 35 R CB 1.881 32.160 30.300 -0.034 0.000 1.206 35 R HN 0.520 nan 8.270 nan 0.000 0.491 36 K N 0.899 121.254 120.400 -0.075 0.000 2.292 36 K HA 0.513 4.834 4.320 0.002 0.000 0.257 36 K C -0.784 175.768 176.600 -0.079 0.000 0.940 36 K CA -0.686 55.563 56.287 -0.063 0.000 0.811 36 K CB 1.452 33.937 32.500 -0.024 0.000 1.120 36 K HN 0.084 nan 8.250 nan 0.000 0.428 37 L N -0.171 121.016 121.223 -0.060 0.000 2.183 37 L HA 0.512 4.853 4.340 0.002 0.000 0.253 37 L C 0.646 177.519 176.870 0.005 0.000 1.048 37 L CA -0.070 54.752 54.840 -0.030 0.000 0.890 37 L CB 1.184 43.244 42.059 0.001 0.000 1.476 37 L HN 0.839 nan 8.230 nan 0.000 0.455 38 G N 0.495 109.293 108.800 -0.003 0.000 2.366 38 G HA2 -0.280 3.682 3.960 0.002 0.000 0.299 38 G HA3 -0.280 3.682 3.960 0.002 0.000 0.299 38 G C 0.282 175.177 174.900 -0.007 0.000 1.020 38 G CA 0.801 45.892 45.100 -0.015 0.000 1.026 38 G HN 0.768 nan 8.290 nan 0.000 0.512 39 E N -2.516 117.679 120.200 -0.009 0.000 2.320 39 E HA -0.179 4.173 4.350 0.002 0.000 0.234 39 E C 1.561 178.160 176.600 -0.002 0.000 1.183 39 E CA 1.101 57.498 56.400 -0.006 0.000 0.713 39 E CB -1.479 28.217 29.700 -0.007 0.000 1.226 39 E HN 2.340 nan 8.360 nan 0.000 0.382 40 G N 0.063 108.862 108.800 -0.002 0.000 2.179 40 G HA2 -0.392 3.569 3.960 0.002 0.000 0.257 40 G HA3 -0.392 3.569 3.960 0.002 0.000 0.257 40 G C 0.635 175.540 174.900 0.007 0.000 1.010 40 G CA 0.975 46.075 45.100 0.001 0.000 0.736 40 G HN 0.410 nan 8.290 nan 0.000 0.513 41 K N -1.305 119.103 120.400 0.013 0.000 2.367 41 K HA 0.383 4.704 4.320 0.002 0.000 0.195 41 K C 0.485 177.108 176.600 0.038 0.000 1.060 41 K CA 0.366 56.667 56.287 0.022 0.000 1.022 41 K CB 1.303 33.816 32.500 0.022 0.000 0.894 41 K HN 0.258 nan 8.250 nan 0.000 0.540 42 V N 2.567 122.508 119.914 0.046 0.000 2.540 42 V HA 0.318 4.439 4.120 0.002 0.000 0.302 42 V C -0.452 175.668 176.094 0.043 0.000 1.035 42 V CA -0.892 61.456 62.300 0.080 0.000 0.873 42 V CB 1.788 33.708 31.823 0.162 0.000 0.992 42 V HN 0.099 nan 8.190 nan 0.000 0.428 43 L N 4.068 125.314 121.223 0.038 0.000 2.326 43 L HA 0.803 5.145 4.340 0.002 0.000 0.278 43 L C 0.325 177.186 176.870 -0.014 0.000 1.092 43 L CA -0.165 54.677 54.840 0.004 0.000 0.810 43 L CB 1.357 43.423 42.059 0.011 0.000 1.153 43 L HN 0.767 nan 8.230 nan 0.000 0.439 44 A N 2.281 125.056 122.820 -0.076 0.000 2.385 44 A HA 0.763 5.085 4.320 0.002 0.000 0.290 44 A C -0.236 177.396 177.584 0.079 0.000 1.094 44 A CA -0.313 51.658 52.037 -0.110 0.000 0.729 44 A CB 1.362 20.028 19.000 -0.557 0.000 1.194 44 A HN 0.744 nan 8.150 nan 0.000 0.442 45 G N 0.732 109.651 108.800 0.199 0.000 2.473 45 G HA2 0.835 4.797 3.960 0.002 0.000 0.321 45 G HA3 0.835 4.797 3.960 0.002 0.000 0.321 45 G C -0.855 174.270 174.900 0.374 0.000 1.200 45 G CA -0.690 44.539 45.100 0.215 0.000 0.963 45 G HN 1.455 nan 8.290 nan 0.000 0.483 46 F N -0.905 119.142 119.950 0.162 0.000 2.608 46 F HA 0.793 5.322 4.527 0.004 0.000 0.309 46 F C -0.388 175.435 175.800 0.038 0.000 1.103 46 F CA -1.867 56.181 58.000 0.080 0.000 0.954 46 F CB 1.729 40.720 39.000 -0.014 0.000 1.267 46 F HN 0.701 nan 8.300 nan 0.000 0.444 47 A N 2.585 125.502 122.820 0.161 0.000 2.267 47 A HA 0.937 5.259 4.320 0.002 0.000 0.315 47 A C 0.123 177.815 177.584 0.179 0.000 1.297 47 A CA 0.035 52.121 52.037 0.082 0.000 0.865 47 A CB 0.074 19.097 19.000 0.038 0.000 1.165 47 A HN 2.259 nan 8.150 nan 0.000 0.513 48 G N 0.549 109.482 108.800 0.221 0.000 2.369 48 G HA2 0.496 4.457 3.960 0.002 0.000 0.293 48 G HA3 0.496 4.457 3.960 0.002 0.000 0.293 48 G C -0.185 174.844 174.900 0.214 0.000 1.301 48 G CA -0.150 45.057 45.100 0.179 0.000 0.913 48 G HN 1.760 nan 8.290 nan 0.000 0.540 49 S N -0.773 114.981 115.700 0.089 0.000 2.584 49 S HA 0.405 4.876 4.470 0.002 0.000 0.270 49 S C 1.656 176.228 174.600 -0.048 0.000 1.346 49 S CA 0.261 58.491 58.200 0.050 0.000 1.018 49 S CB 1.476 64.677 63.200 0.002 0.000 0.899 49 S HN 1.470 nan 8.310 nan 0.000 0.542 50 V N 2.493 122.389 119.914 -0.030 0.000 2.261 50 V HA -0.182 3.939 4.120 0.002 0.000 0.246 50 V C 3.019 178.956 176.094 -0.261 0.000 1.047 50 V CA 2.350 64.557 62.300 -0.155 0.000 1.015 50 V CB -1.905 29.905 31.823 -0.021 0.000 0.642 50 V HN 1.046 nan 8.190 nan 0.000 0.446 51 A N 0.071 122.795 122.820 -0.160 0.000 1.908 51 A HA -0.280 4.042 4.320 0.002 0.000 0.218 51 A C 1.945 179.394 177.584 -0.224 0.000 1.181 51 A CA 2.273 54.214 52.037 -0.159 0.000 0.627 51 A CB -0.742 18.200 19.000 -0.098 0.000 0.818 51 A HN 0.560 nan 8.150 nan 0.000 0.445 52 D N 0.010 120.272 120.400 -0.230 0.000 2.084 52 D HA -0.046 4.595 4.640 0.002 0.000 0.194 52 D C 2.292 178.313 176.300 -0.465 0.000 0.990 52 D CA 1.748 55.586 54.000 -0.270 0.000 0.826 52 D CB -0.505 40.186 40.800 -0.181 0.000 0.971 52 D HN 0.412 nan 8.370 nan 0.000 0.453 53 A N 0.835 123.270 122.820 -0.643 0.000 1.883 53 A HA -0.209 4.113 4.320 0.002 0.000 0.217 53 A C 2.138 179.066 177.584 -1.093 0.000 1.186 53 A CA 1.671 53.032 52.037 -1.125 0.000 0.624 53 A CB -0.492 17.439 19.000 -1.781 0.000 0.822 53 A HN 0.096 nan 8.150 nan 0.000 0.444 54 M N -0.341 118.873 119.600 -0.643 0.000 2.080 54 M HA -0.130 4.351 4.480 0.002 0.000 0.260 54 M C 2.223 178.400 176.300 -0.205 0.000 1.068 54 M CA 2.231 57.361 55.300 -0.284 0.000 1.109 54 M CB -2.155 30.344 32.600 -0.169 0.000 1.342 54 M HN 0.458 nan 8.290 nan 0.000 0.405 55 T N 1.509 115.914 114.554 -0.248 0.000 2.746 55 T HA -0.090 4.261 4.350 0.002 0.000 0.267 55 T C 2.073 176.644 174.700 -0.215 0.000 1.039 55 T CA 1.123 63.110 62.100 -0.188 0.000 1.142 55 T CB -0.319 68.436 68.868 -0.189 0.000 0.866 55 T HN 0.299 nan 8.240 nan 0.000 0.444 56 L N -0.333 120.659 121.223 -0.385 0.000 2.056 56 L HA -0.012 4.330 4.340 0.002 0.000 0.207 56 L C 2.359 179.159 176.870 -0.118 0.000 1.078 56 L CA 1.081 55.667 54.840 -0.423 0.000 0.749 56 L CB -0.562 41.026 42.059 -0.785 0.000 0.901 56 L HN 0.176 nan 8.230 nan 0.000 0.433 57 F N 0.484 120.345 119.950 -0.148 0.000 2.171 57 F HA -0.213 4.315 4.527 0.003 0.000 0.300 57 F C 2.416 178.244 175.800 0.046 0.000 1.090 57 F CA 0.807 58.798 58.000 -0.015 0.000 1.293 57 F CB -0.894 38.077 39.000 -0.049 0.000 1.013 57 F HN 0.163 nan 8.300 nan 0.000 0.486 58 D N -0.284 120.215 120.400 0.166 0.000 2.097 58 D HA -0.180 4.461 4.640 0.002 0.000 0.195 58 D C 2.387 178.739 176.300 0.086 0.000 0.989 58 D CA 1.118 55.173 54.000 0.092 0.000 0.827 58 D CB -0.296 40.521 40.800 0.028 0.000 0.966 58 D HN 0.071 nan 8.370 nan 0.000 0.456 59 R N 0.030 120.573 120.500 0.072 0.000 2.115 59 R HA -0.090 4.251 4.340 0.002 0.000 0.230 59 R C 2.015 178.405 176.300 0.151 0.000 1.111 59 R CA 0.658 56.804 56.100 0.076 0.000 0.976 59 R CB -0.858 29.463 30.300 0.034 0.000 0.870 59 R HN 0.122 nan 8.270 nan 0.000 0.445 60 F N 1.284 121.263 119.950 0.049 0.000 2.146 60 F HA -0.051 4.476 4.527 0.001 0.000 0.298 60 F C 1.870 177.712 175.800 0.071 0.000 1.096 60 F CA 1.429 59.476 58.000 0.078 0.000 1.275 60 F CB -0.118 38.957 39.000 0.125 0.000 1.008 60 F HN 0.028 nan 8.300 nan 0.000 0.480 61 E N 0.590 120.826 120.200 0.061 0.000 2.058 61 E HA -0.244 4.107 4.350 0.002 0.000 0.194 61 E C 2.427 178.976 176.600 -0.083 0.000 0.997 61 E CA 1.304 57.673 56.400 -0.050 0.000 0.801 61 E CB -0.901 28.812 29.700 0.023 0.000 0.746 61 E HN 0.462 nan 8.360 nan 0.000 0.450 62 A N 2.006 124.810 122.820 -0.026 0.000 1.883 62 A HA -0.212 4.109 4.320 0.002 0.000 0.217 62 A C 2.065 179.630 177.584 -0.031 0.000 1.186 62 A CA 1.645 53.667 52.037 -0.024 0.000 0.624 62 A CB -0.312 18.691 19.000 0.006 0.000 0.822 62 A HN 0.030 nan 8.150 nan 0.000 0.444 63 K N -0.153 120.242 120.400 -0.009 0.000 2.103 63 K HA -0.061 4.260 4.320 0.002 0.000 0.207 63 K C 1.911 178.536 176.600 0.042 0.000 1.048 63 K CA 1.110 57.449 56.287 0.087 0.000 0.930 63 K CB -0.767 31.787 32.500 0.091 0.000 0.716 63 K HN 0.571 nan 8.250 nan 0.000 0.444 64 L N 0.578 121.679 121.223 -0.203 0.000 2.046 64 L HA -0.189 4.153 4.340 0.002 0.000 0.208 64 L C 2.641 179.469 176.870 -0.071 0.000 1.077 64 L CA 1.359 56.082 54.840 -0.194 0.000 0.747 64 L CB -0.314 41.552 42.059 -0.322 0.000 0.896 64 L HN 0.192 nan 8.230 nan 0.000 0.432 65 R N -0.197 120.253 120.500 -0.084 0.000 2.073 65 R HA -0.215 4.127 4.340 0.002 0.000 0.234 65 R C 2.194 178.427 176.300 -0.112 0.000 1.134 65 R CA 1.632 57.685 56.100 -0.078 0.000 0.952 65 R CB -0.460 29.794 30.300 -0.076 0.000 0.850 65 R HN 0.396 nan 8.270 nan 0.000 0.433 66 E N 0.316 120.421 120.200 -0.159 0.000 2.085 66 E HA -0.198 4.153 4.350 0.002 0.000 0.194 66 E C 0.395 176.663 176.600 -0.552 0.000 0.994 66 E CA 1.161 57.334 56.400 -0.379 0.000 0.801 66 E CB 0.025 29.443 29.700 -0.471 0.000 0.743 66 E HN 0.403 nan 8.360 nan 0.000 0.453 67 W N 0.261 121.525 121.300 -0.060 0.000 3.086 67 W HA 0.405 5.065 4.660 0.000 0.000 0.436 67 W C 0.821 177.314 176.519 -0.043 0.000 0.939 67 W CA 0.126 57.443 57.345 -0.047 0.000 2.108 67 W CB 0.436 29.867 29.460 -0.048 0.000 1.093 67 W HN 0.187 nan 8.180 nan 0.000 0.783 68 G N 0.693 109.521 108.800 0.047 0.000 2.283 68 G HA2 -0.093 3.868 3.960 0.002 0.000 0.280 68 G HA3 -0.093 3.868 3.960 0.002 0.000 0.280 68 G C 1.144 176.072 174.900 0.045 0.000 1.029 68 G CA 0.438 45.558 45.100 0.034 0.000 0.840 68 G HN 1.203 nan 8.290 nan 0.000 0.505 69 G N -1.075 107.747 108.800 0.037 0.000 2.148 69 G HA2 -0.334 3.627 3.960 0.002 0.000 0.254 69 G HA3 -0.334 3.627 3.960 0.002 0.000 0.254 69 G C 0.321 175.251 174.900 0.049 0.000 0.981 69 G CA 0.721 45.834 45.100 0.023 0.000 0.670 69 G HN 1.454 nan 8.290 nan 0.000 0.528 70 N N 0.690 119.440 118.700 0.083 0.000 2.402 70 N HA 0.238 4.979 4.740 0.002 0.000 0.259 70 N C 1.569 177.118 175.510 0.064 0.000 1.167 70 N CA -0.055 53.045 53.050 0.083 0.000 0.949 70 N CB 0.733 39.279 38.487 0.098 0.000 1.212 70 N HN 0.226 nan 8.380 nan 0.000 0.493 71 L N 4.525 125.813 121.223 0.110 0.000 2.012 71 L HA -0.141 4.200 4.340 0.002 0.000 0.210 71 L C 1.975 178.913 176.870 0.115 0.000 1.073 71 L CA 1.933 56.882 54.840 0.182 0.000 0.748 71 L CB -0.964 41.281 42.059 0.309 0.000 0.891 71 L HN 0.529 nan 8.230 nan 0.000 0.431 72 T N -0.497 114.116 114.554 0.099 0.000 2.652 72 T HA -0.198 4.154 4.350 0.002 0.000 0.267 72 T C 1.988 176.534 174.700 -0.257 0.000 1.039 72 T CA 1.466 63.468 62.100 -0.164 0.000 1.153 72 T CB -0.216 68.682 68.868 0.050 0.000 0.863 72 T HN 0.138 nan 8.240 nan 0.000 0.428 73 K N 1.201 121.494 120.400 -0.179 0.000 2.057 73 K HA 0.107 4.429 4.320 0.002 0.000 0.207 73 K C 2.534 178.916 176.600 -0.363 0.000 1.049 73 K CA 1.364 57.450 56.287 -0.334 0.000 0.931 73 K CB -0.779 31.509 32.500 -0.355 0.000 0.714 73 K HN 0.338 nan 8.250 nan 0.000 0.440 74 A N 0.905 123.621 122.820 -0.173 0.000 1.902 74 A HA -0.116 4.205 4.320 0.002 0.000 0.217 74 A C 2.357 179.992 177.584 0.085 0.000 1.181 74 A CA 2.186 54.175 52.037 -0.081 0.000 0.623 74 A CB -0.607 18.277 19.000 -0.192 0.000 0.818 74 A HN 0.339 nan 8.150 nan 0.000 0.443 75 A N -0.617 122.267 122.820 0.106 0.000 1.902 75 A HA 0.015 4.337 4.320 0.002 0.000 0.217 75 A C 2.235 179.794 177.584 -0.042 0.000 1.181 75 A CA 1.761 53.855 52.037 0.095 0.000 0.623 75 A CB -0.926 17.918 19.000 -0.260 0.000 0.818 75 A HN 0.385 nan 8.150 nan 0.000 0.443 76 V N 0.373 120.181 119.914 -0.177 0.000 2.295 76 V HA -0.205 3.916 4.120 0.002 0.000 0.246 76 V C 2.533 178.570 176.094 -0.094 0.000 1.049 76 V CA 2.107 64.312 62.300 -0.158 0.000 1.024 76 V CB -0.722 30.969 31.823 -0.220 0.000 0.648 76 V HN 0.508 nan 8.190 nan 0.000 0.447 77 E N -0.117 120.005 120.200 -0.130 0.000 2.150 77 E HA -0.187 4.165 4.350 0.002 0.000 0.193 77 E C 2.062 178.708 176.600 0.077 0.000 0.985 77 E CA 1.012 57.380 56.400 -0.054 0.000 0.814 77 E CB -0.396 29.247 29.700 -0.096 0.000 0.752 77 E HN 0.513 nan 8.360 nan 0.000 0.466 78 L N 0.848 122.155 121.223 0.139 0.000 2.027 78 L HA -0.017 4.325 4.340 0.002 0.000 0.206 78 L C 2.201 179.217 176.870 0.243 0.000 1.074 78 L CA 2.026 56.998 54.840 0.221 0.000 0.745 78 L CB -0.750 41.511 42.059 0.337 0.000 0.898 78 L HN 0.023 nan 8.230 nan 0.000 0.433 79 A N -0.256 122.683 122.820 0.197 0.000 1.908 79 A HA -0.267 4.054 4.320 0.002 0.000 0.218 79 A C 2.329 179.987 177.584 0.124 0.000 1.181 79 A CA 2.208 54.349 52.037 0.174 0.000 0.627 79 A CB -0.589 18.441 19.000 0.049 0.000 0.818 79 A HN 0.553 nan 8.150 nan 0.000 0.445 80 K N -0.602 119.845 120.400 0.078 0.000 2.002 80 K HA -0.174 4.148 4.320 0.002 0.000 0.209 80 K C 1.720 178.379 176.600 0.098 0.000 1.048 80 K CA 1.669 57.991 56.287 0.057 0.000 0.930 80 K CB -0.339 32.180 32.500 0.032 0.000 0.714 80 K HN 0.401 nan 8.250 nan 0.000 0.438 81 D N -0.026 120.453 120.400 0.132 0.000 2.097 81 D HA -0.192 4.449 4.640 0.002 0.000 0.195 81 D C 1.446 177.869 176.300 0.205 0.000 0.989 81 D CA 0.718 54.802 54.000 0.141 0.000 0.827 81 D CB -0.263 40.615 40.800 0.129 0.000 0.966 81 D HN 0.270 nan 8.370 nan 0.000 0.456 82 W N 1.909 123.218 121.300 0.014 0.000 2.325 82 W HA -0.155 4.504 4.660 -0.001 0.000 0.299 82 W C 2.309 178.825 176.519 -0.005 0.000 1.215 82 W CA 1.061 58.407 57.345 0.001 0.000 1.244 82 W CB -0.503 28.954 29.460 -0.004 0.000 1.140 82 W HN -0.114 nan 8.180 nan 0.000 0.523 83 R N 0.167 120.763 120.500 0.160 0.000 2.073 83 R HA -0.099 4.242 4.340 0.002 0.000 0.229 83 R C 2.487 178.811 176.300 0.040 0.000 1.120 83 R CA 2.942 59.050 56.100 0.014 0.000 0.967 83 R CB -0.968 29.317 30.300 -0.025 0.000 0.862 83 R HN 0.221 nan 8.270 nan 0.000 0.436 84 T N -3.041 111.552 114.554 0.065 0.000 3.034 84 T HA 0.094 4.445 4.350 0.002 0.000 0.248 84 T C 0.457 175.193 174.700 0.059 0.000 1.040 84 T CA -0.072 62.058 62.100 0.050 0.000 1.107 84 T CB -0.278 68.613 68.868 0.039 0.000 0.932 84 T HN 0.061 nan 8.240 nan 0.000 0.474 85 D N 1.958 122.406 120.400 0.080 0.000 2.472 85 D HA 0.071 4.713 4.640 0.002 0.000 0.248 85 D C 1.271 177.609 176.300 0.064 0.000 1.174 85 D CA -0.173 53.867 54.000 0.067 0.000 0.883 85 D CB 0.721 41.564 40.800 0.071 0.000 1.149 85 D HN -0.030 nan 8.370 nan 0.000 0.488 86 R N 3.029 123.555 120.500 0.044 0.000 2.170 86 R HA -0.109 4.232 4.340 0.002 0.000 0.242 86 R C 1.622 177.944 176.300 0.038 0.000 1.145 86 R CA 0.694 56.816 56.100 0.037 0.000 0.984 86 R CB -0.480 29.835 30.300 0.025 0.000 0.869 86 R HN 0.407 nan 8.270 nan 0.000 0.455 87 V N 1.033 120.966 119.914 0.033 0.000 2.249 87 V HA -0.172 3.949 4.120 0.002 0.000 0.239 87 V C 2.496 178.608 176.094 0.030 0.000 1.038 87 V CA 1.362 63.674 62.300 0.020 0.000 1.005 87 V CB -0.556 31.269 31.823 0.004 0.000 0.646 87 V HN 0.169 nan 8.190 nan 0.000 0.455 88 L N -0.038 121.206 121.223 0.036 0.000 2.127 88 L HA -0.206 4.135 4.340 0.002 0.000 0.211 88 L C 2.674 179.671 176.870 0.211 0.000 1.089 88 L CA 1.728 56.593 54.840 0.042 0.000 0.757 88 L CB -0.677 41.396 42.059 0.024 0.000 0.899 88 L HN 0.286 nan 8.230 nan 0.000 0.434 89 R N 0.607 121.227 120.500 0.201 0.000 2.200 89 R HA -0.140 4.202 4.340 0.002 0.000 0.234 89 R C 2.197 178.586 176.300 0.147 0.000 1.127 89 R CA 1.094 57.311 56.100 0.194 0.000 0.989 89 R CB 0.011 30.371 30.300 0.101 0.000 0.869 89 R HN 0.358 nan 8.270 nan 0.000 0.459 90 R N -0.463 120.103 120.500 0.109 0.000 2.276 90 R HA 0.063 4.405 4.340 0.002 0.000 0.196 90 R C -0.160 176.192 176.300 0.088 0.000 0.961 90 R CA -0.066 56.079 56.100 0.075 0.000 1.024 90 R CB 0.121 30.445 30.300 0.040 0.000 0.940 90 R HN 0.009 nan 8.270 nan 0.000 0.480 91 L N 2.110 123.407 121.223 0.124 0.000 2.410 91 L HA 0.061 4.403 4.340 0.002 0.000 0.273 91 L C -0.007 177.002 176.870 0.231 0.000 1.152 91 L CA 0.754 55.656 54.840 0.103 0.000 0.855 91 L CB 0.686 42.724 42.059 -0.034 0.000 1.129 91 L HN 0.021 nan 8.230 nan 0.000 0.463 92 E N 3.224 123.510 120.200 0.142 0.000 2.141 92 E HA 0.769 5.121 4.350 0.002 0.000 0.259 92 E C -0.753 175.941 176.600 0.156 0.000 0.883 92 E CA -0.546 55.949 56.400 0.159 0.000 0.744 92 E CB 1.632 31.381 29.700 0.082 0.000 1.150 92 E HN 0.675 nan 8.360 nan 0.000 0.420 93 A N 2.586 125.570 122.820 0.273 0.000 2.544 93 A HA 0.617 4.939 4.320 0.002 0.000 0.291 93 A C -2.214 175.583 177.584 0.355 0.000 1.055 93 A CA -0.724 51.452 52.037 0.230 0.000 0.651 93 A CB 1.202 20.262 19.000 0.099 0.000 1.296 93 A HN 0.381 nan 8.150 nan 0.000 0.431 94 L N 0.357 121.735 121.223 0.259 0.000 2.410 94 L HA 0.816 5.158 4.340 0.002 0.000 0.270 94 L C -1.356 175.659 176.870 0.241 0.000 0.983 94 L CA -0.343 54.646 54.840 0.249 0.000 0.822 94 L CB 1.545 43.673 42.059 0.114 0.000 1.285 94 L HN 0.682 nan 8.230 nan 0.000 0.409 95 L N 4.736 126.119 121.223 0.268 0.000 2.330 95 L HA 0.657 4.998 4.340 0.002 0.000 0.271 95 L C -1.244 175.720 176.870 0.157 0.000 1.013 95 L CA -0.995 53.972 54.840 0.211 0.000 0.816 95 L CB 2.005 44.166 42.059 0.171 0.000 1.287 95 L HN 0.501 nan 8.230 nan 0.000 0.435 96 L N 3.387 124.696 121.223 0.143 0.000 2.446 96 L HA 0.648 4.990 4.340 0.002 0.000 0.268 96 L C -0.690 176.229 176.870 0.081 0.000 0.975 96 L CA -0.406 54.493 54.840 0.098 0.000 0.848 96 L CB 1.782 43.883 42.059 0.070 0.000 1.225 96 L HN 0.376 nan 8.230 nan 0.000 0.410 97 V N 2.111 122.067 119.914 0.071 0.000 2.960 97 V HA 1.109 5.230 4.120 0.002 0.000 0.315 97 V C -0.433 175.724 176.094 0.105 0.000 1.087 97 V CA -0.095 62.239 62.300 0.056 0.000 0.982 97 V CB 1.417 33.215 31.823 -0.042 0.000 1.039 97 V HN 1.281 nan 8.190 nan 0.000 0.437 98 A N 2.403 125.284 122.820 0.101 0.000 2.594 98 A HA 0.790 5.112 4.320 0.002 0.000 0.296 98 A C -1.211 176.421 177.584 0.081 0.000 1.056 98 A CA -0.117 51.965 52.037 0.076 0.000 0.693 98 A CB 1.645 20.652 19.000 0.011 0.000 1.278 98 A HN 1.318 nan 8.150 nan 0.000 0.408 99 D N 0.364 120.808 120.400 0.074 0.000 2.668 99 D HA 0.415 5.057 4.640 0.002 0.000 0.249 99 D C 0.477 176.795 176.300 0.029 0.000 1.150 99 D CA -0.430 53.608 54.000 0.063 0.000 1.090 99 D CB 0.304 41.154 40.800 0.084 0.000 1.244 99 D HN 0.341 nan 8.370 nan 0.000 0.636 100 K N -0.866 119.550 120.400 0.025 0.000 2.504 100 K HA -0.008 4.313 4.320 0.002 0.000 0.195 100 K C 0.919 177.521 176.600 0.002 0.000 1.036 100 K CA 1.031 57.325 56.287 0.011 0.000 0.984 100 K CB 0.020 32.528 32.500 0.013 0.000 0.788 100 K HN 0.574 nan 8.250 nan 0.000 0.488 101 E N -0.858 119.344 120.200 0.003 0.000 2.500 101 E HA 0.105 4.456 4.350 0.002 0.000 0.217 101 E C -0.230 176.342 176.600 -0.047 0.000 0.848 101 E CA -0.249 56.145 56.400 -0.011 0.000 1.217 101 E CB 0.325 30.029 29.700 0.008 0.000 1.217 101 E HN 0.046 nan 8.360 nan 0.000 0.573 102 N N 0.534 119.198 118.700 -0.060 0.000 2.229 102 N HA 0.542 5.284 4.740 0.002 0.000 0.298 102 N C -1.568 173.781 175.510 -0.269 0.000 1.114 102 N CA -0.566 52.361 53.050 -0.206 0.000 0.776 102 N CB 2.606 40.993 38.487 -0.167 0.000 1.501 102 N HN -0.022 nan 8.380 nan 0.000 0.474 103 I N 1.522 121.789 120.570 -0.505 0.000 2.545 103 I HA 0.497 4.669 4.170 0.002 0.000 0.292 103 I C -1.343 174.407 176.117 -0.613 0.000 1.040 103 I CA -0.565 60.520 61.300 -0.357 0.000 1.068 103 I CB 1.356 39.239 38.000 -0.195 0.000 1.251 103 I HN 0.359 nan 8.210 nan 0.000 0.424 104 F N 5.545 125.512 119.950 0.029 0.000 2.578 104 F HA 0.564 5.094 4.527 0.004 0.000 0.311 104 F C -0.290 175.522 175.800 0.019 0.000 1.094 104 F CA -0.611 57.405 58.000 0.026 0.000 0.923 104 F CB 1.968 40.992 39.000 0.041 0.000 1.230 104 F HN 0.135 nan 8.300 nan 0.000 0.450 105 I N 4.296 125.001 120.570 0.224 0.000 2.359 105 I HA 0.478 4.649 4.170 0.002 0.000 0.294 105 I C -0.688 175.513 176.117 0.140 0.000 0.987 105 I CA -0.489 60.894 61.300 0.137 0.000 1.225 105 I CB 1.406 39.455 38.000 0.081 0.000 1.366 105 I HN 0.400 nan 8.210 nan 0.000 0.466 106 I N 5.263 125.916 120.570 0.139 0.000 2.498 106 I HA 0.398 4.569 4.170 0.002 0.000 0.290 106 I C -0.158 176.043 176.117 0.140 0.000 1.032 106 I CA -0.324 61.064 61.300 0.148 0.000 1.073 106 I CB 2.130 40.259 38.000 0.215 0.000 1.251 106 I HN 0.594 nan 8.210 nan 0.000 0.426 107 S N 2.688 118.299 115.700 -0.150 0.000 2.671 107 S HA 0.573 5.044 4.470 0.002 0.000 0.299 107 S C 0.735 174.498 174.600 -1.395 0.000 1.116 107 S CA -0.299 57.556 58.200 -0.575 0.000 0.912 107 S CB 1.699 64.701 63.200 -0.329 0.000 1.130 107 S HN 0.798 nan 8.310 nan 0.000 0.501 108 G N 0.399 108.084 108.800 -1.859 0.000 2.776 108 G HA2 0.020 3.981 3.960 0.002 0.000 0.209 108 G HA3 0.020 3.981 3.960 0.002 0.000 0.209 108 G C 0.461 174.855 174.900 -0.843 0.000 1.145 108 G CA -0.139 43.752 45.100 -2.016 0.000 0.791 108 G HN 0.708 nan 8.290 nan 0.000 0.530 109 N N 0.625 118.988 118.700 -0.561 0.000 2.251 109 N HA 0.134 4.875 4.740 0.002 0.000 0.217 109 N C 1.499 176.871 175.510 -0.229 0.000 1.124 109 N CA 0.634 53.501 53.050 -0.305 0.000 0.843 109 N CB 0.688 39.044 38.487 -0.218 0.000 1.024 109 N HN 0.324 nan 8.380 nan 0.000 0.501 110 G N 1.107 109.752 108.800 -0.259 0.000 2.143 110 G HA2 -0.268 3.693 3.960 0.002 0.000 0.248 110 G HA3 -0.268 3.693 3.960 0.002 0.000 0.248 110 G C -0.237 174.596 174.900 -0.111 0.000 0.991 110 G CA -0.127 44.887 45.100 -0.143 0.000 0.689 110 G HN 0.414 nan 8.290 nan 0.000 0.522 111 E N -0.469 119.648 120.200 -0.138 0.000 2.259 111 E HA 0.519 4.871 4.350 0.002 0.000 0.281 111 E C -0.296 176.281 176.600 -0.038 0.000 1.027 111 E CA -0.544 55.807 56.400 -0.081 0.000 0.838 111 E CB 2.157 31.807 29.700 -0.084 0.000 1.066 111 E HN 0.126 nan 8.360 nan 0.000 0.401 112 V N 5.491 125.400 119.914 -0.009 0.000 2.445 112 V HA 0.321 4.442 4.120 0.002 0.000 0.283 112 V C -0.610 175.549 176.094 0.108 0.000 1.014 112 V CA -0.468 61.843 62.300 0.018 0.000 0.852 112 V CB 0.529 32.298 31.823 -0.091 0.000 1.021 112 V HN 0.560 nan 8.190 nan 0.000 0.435 113 I N 3.998 124.672 120.570 0.173 0.000 2.389 113 I HA 0.485 4.657 4.170 0.002 0.000 0.288 113 I C -0.175 176.064 176.117 0.203 0.000 0.999 113 I CA -0.430 60.969 61.300 0.166 0.000 1.129 113 I CB 1.990 40.036 38.000 0.076 0.000 1.288 113 I HN 0.568 nan 8.210 nan 0.000 0.444 114 Q N 8.021 127.919 119.800 0.163 0.000 2.400 114 Q HA 0.449 4.791 4.340 0.002 0.000 0.255 114 Q C -2.422 173.556 176.000 -0.037 0.000 1.008 114 Q CA -1.698 54.083 55.803 -0.036 0.000 0.841 114 Q CB 1.261 29.877 28.738 -0.203 0.000 1.220 114 Q HN 0.348 nan 8.270 nan 0.000 0.474 115 P HA -0.009 nan 4.420 nan 0.000 0.266 115 P C -1.134 176.141 177.300 -0.042 0.000 1.195 115 P CA -0.112 62.969 63.100 -0.031 0.000 0.768 115 P CB 0.496 32.178 31.700 -0.030 0.000 0.838 116 D N 1.612 121.997 120.400 -0.025 0.000 2.713 116 D HA 0.199 4.840 4.640 0.002 0.000 0.229 116 D C -0.300 175.986 176.300 -0.024 0.000 1.136 116 D CA -0.007 53.977 54.000 -0.025 0.000 1.010 116 D CB -0.394 40.398 40.800 -0.013 0.000 1.084 116 D HN 0.152 nan 8.370 nan 0.000 0.495 117 D N -0.228 120.153 120.400 -0.032 0.000 2.710 117 D HA 0.076 4.717 4.640 0.002 0.000 0.276 117 D C -0.531 175.749 176.300 -0.034 0.000 1.267 117 D CA -0.457 53.528 54.000 -0.026 0.000 0.772 117 D CB 1.297 42.086 40.800 -0.019 0.000 1.299 117 D HN -0.178 nan 8.370 nan 0.000 0.421 118 D N -0.139 120.245 120.400 -0.027 0.000 2.324 118 D HA 0.360 5.001 4.640 0.002 0.000 0.235 118 D C -0.025 176.259 176.300 -0.027 0.000 1.095 118 D CA 0.349 54.331 54.000 -0.028 0.000 0.871 118 D CB 0.314 41.102 40.800 -0.020 0.000 0.906 118 D HN 0.377 nan 8.370 nan 0.000 0.522 119 A N 0.084 122.889 122.820 -0.026 0.000 2.539 119 A HA 0.816 5.137 4.320 0.002 0.000 0.296 119 A C -1.285 176.285 177.584 -0.024 0.000 1.073 119 A CA -0.488 51.536 52.037 -0.021 0.000 0.700 119 A CB 2.137 21.130 19.000 -0.012 0.000 1.296 119 A HN 0.058 nan 8.150 nan 0.000 0.405 120 A N -0.288 122.519 122.820 -0.021 0.000 2.604 120 A HA 1.014 5.336 4.320 0.002 0.000 0.295 120 A C -0.621 176.954 177.584 -0.015 0.000 1.067 120 A CA 0.076 52.101 52.037 -0.020 0.000 0.683 120 A CB 1.132 20.117 19.000 -0.025 0.000 1.281 120 A HN 2.700 nan 8.150 nan 0.000 0.407 121 A N 0.508 123.319 122.820 -0.016 0.000 2.604 121 A HA 0.859 5.180 4.320 0.002 0.000 0.295 121 A C -0.789 176.779 177.584 -0.025 0.000 1.067 121 A CA 0.076 52.101 52.037 -0.021 0.000 0.683 121 A CB 0.786 19.769 19.000 -0.029 0.000 1.281 121 A HN 2.223 nan 8.150 nan 0.000 0.407 122 I N -1.881 118.673 120.570 -0.027 0.000 3.264 122 I HA 0.979 5.150 4.170 0.002 0.000 0.315 122 I C 0.304 176.393 176.117 -0.047 0.000 1.154 122 I CA -0.519 60.764 61.300 -0.028 0.000 0.962 122 I CB 2.062 40.064 38.000 0.005 0.000 1.265 122 I HN 2.210 nan 8.210 nan 0.000 0.463 123 G N 1.724 110.494 108.800 -0.049 0.000 2.663 123 G HA2 -0.122 3.839 3.960 0.002 0.000 0.686 123 G HA3 -0.122 3.839 3.960 0.002 0.000 0.686 123 G C 0.300 175.142 174.900 -0.097 0.000 1.288 123 G CA -0.019 45.045 45.100 -0.059 0.000 0.836 123 G HN 1.577 nan 8.290 nan 0.000 0.584 124 S N -0.871 114.777 115.700 -0.087 0.000 2.387 124 S HA 0.020 4.492 4.470 0.002 0.000 0.230 124 S C 2.339 176.806 174.600 -0.221 0.000 1.035 124 S CA 2.191 60.329 58.200 -0.103 0.000 1.014 124 S CB -0.332 62.853 63.200 -0.025 0.000 0.836 124 S HN 2.227 nan 8.310 nan 0.000 0.466 125 G N 0.246 108.942 108.800 -0.174 0.000 3.042 125 G HA2 0.429 4.391 3.960 0.002 0.000 0.212 125 G HA3 0.429 4.391 3.960 0.002 0.000 0.212 125 G C 1.146 175.848 174.900 -0.330 0.000 1.166 125 G CA 0.232 45.153 45.100 -0.298 0.000 0.767 125 G HN 0.612 nan 8.290 nan 0.000 0.546 126 G N 2.508 111.163 108.800 -0.242 0.000 2.553 126 G HA2 -0.214 3.747 3.960 0.002 0.000 0.218 126 G HA3 -0.214 3.747 3.960 0.002 0.000 0.218 126 G C 0.464 175.264 174.900 -0.166 0.000 1.195 126 G CA 1.376 46.382 45.100 -0.156 0.000 0.779 126 G HN 0.429 nan 8.290 nan 0.000 0.577 127 P HA -0.149 nan 4.420 nan 0.000 0.219 127 P C 1.045 178.349 177.300 0.007 0.000 1.146 127 P CA 1.216 64.234 63.100 -0.136 0.000 0.808 127 P CB -0.153 31.457 31.700 -0.149 0.000 0.779 128 Y N 0.812 121.118 120.300 0.010 0.000 2.184 128 Y HA 0.061 4.613 4.550 0.003 0.000 0.290 128 Y C 2.929 178.832 175.900 0.005 0.000 1.129 128 Y CA 0.240 58.345 58.100 0.008 0.000 1.144 128 Y CB -2.037 36.430 38.460 0.011 0.000 0.995 128 Y HN -0.047 nan 8.280 nan 0.000 0.513 129 A N 0.023 122.922 122.820 0.131 0.000 1.930 129 A HA -0.130 4.192 4.320 0.002 0.000 0.217 129 A C 2.268 179.879 177.584 0.045 0.000 1.175 129 A CA 1.471 53.551 52.037 0.072 0.000 0.627 129 A CB -1.056 17.966 19.000 0.036 0.000 0.815 129 A HN 0.382 nan 8.150 nan 0.000 0.443 130 L N -0.176 121.064 121.223 0.029 0.000 2.017 130 L HA -0.054 4.288 4.340 0.002 0.000 0.208 130 L C 2.675 179.562 176.870 0.030 0.000 1.073 130 L CA 2.183 57.033 54.840 0.017 0.000 0.745 130 L CB -0.844 41.215 42.059 0.001 0.000 0.894 130 L HN 0.338 nan 8.230 nan 0.000 0.432 131 A N -0.454 122.397 122.820 0.052 0.000 1.883 131 A HA -0.142 4.179 4.320 0.002 0.000 0.217 131 A C 2.458 180.065 177.584 0.040 0.000 1.186 131 A CA 2.035 54.103 52.037 0.051 0.000 0.624 131 A CB -1.246 17.800 19.000 0.076 0.000 0.822 131 A HN 0.586 nan 8.150 nan 0.000 0.444 132 A N -0.178 122.670 122.820 0.047 0.000 1.877 132 A HA 0.148 4.469 4.320 0.002 0.000 0.216 132 A C 2.540 180.138 177.584 0.022 0.000 1.186 132 A CA 2.241 54.297 52.037 0.033 0.000 0.620 132 A CB -1.122 17.901 19.000 0.038 0.000 0.822 132 A HN 1.112 nan 8.150 nan 0.000 0.443 133 A N -0.184 122.649 122.820 0.021 0.000 1.908 133 A HA -0.196 4.126 4.320 0.002 0.000 0.218 133 A C 2.108 179.697 177.584 0.008 0.000 1.181 133 A CA 1.944 53.989 52.037 0.012 0.000 0.627 133 A CB -0.478 18.527 19.000 0.009 0.000 0.818 133 A HN 0.556 nan 8.150 nan 0.000 0.445 134 K N -0.369 120.037 120.400 0.010 0.000 2.097 134 K HA -0.058 4.264 4.320 0.002 0.000 0.206 134 K C 2.282 178.886 176.600 0.007 0.000 1.049 134 K CA 1.072 57.363 56.287 0.007 0.000 0.933 134 K CB -0.310 32.195 32.500 0.008 0.000 0.717 134 K HN 0.464 nan 8.250 nan 0.000 0.442 135 A N 1.161 123.987 122.820 0.010 0.000 1.873 135 A HA -0.137 4.185 4.320 0.002 0.000 0.215 135 A C 1.974 179.562 177.584 0.006 0.000 1.186 135 A CA 1.170 53.211 52.037 0.008 0.000 0.616 135 A CB -0.383 18.623 19.000 0.010 0.000 0.823 135 A HN 0.073 nan 8.150 nan 0.000 0.442 136 L N -0.423 120.803 121.223 0.006 0.000 2.093 136 L HA -0.046 4.295 4.340 0.002 0.000 0.208 136 L C 2.485 179.356 176.870 0.002 0.000 1.085 136 L CA 1.261 56.104 54.840 0.004 0.000 0.755 136 L CB -1.518 40.544 42.059 0.005 0.000 0.904 136 L HN 0.365 nan 8.230 nan 0.000 0.435 137 L N -0.672 120.553 121.223 0.002 0.000 2.083 137 L HA -0.197 4.145 4.340 0.002 0.000 0.209 137 L C 2.503 179.373 176.870 -0.000 0.000 1.083 137 L CA 1.191 56.031 54.840 -0.000 0.000 0.752 137 L CB -0.229 41.829 42.059 -0.002 0.000 0.899 137 L HN 0.258 nan 8.230 nan 0.000 0.433 138 R N -0.685 119.816 120.500 0.001 0.000 2.280 138 R HA 0.039 4.380 4.340 0.002 0.000 0.195 138 R C 0.691 176.991 176.300 0.001 0.000 0.935 138 R CA 0.531 56.631 56.100 0.000 0.000 1.033 138 R CB 0.044 30.345 30.300 0.001 0.000 0.964 138 R HN 0.383 nan 8.270 nan 0.000 0.489 139 N N -0.577 118.123 118.700 0.001 0.000 2.118 139 N HA -0.000 4.741 4.740 0.002 0.000 0.226 139 N C -0.614 174.897 175.510 0.001 0.000 1.305 139 N CA 0.046 53.096 53.050 0.001 0.000 0.890 139 N CB 1.569 40.057 38.487 0.001 0.000 1.118 139 N HN 0.086 nan 8.380 nan 0.000 0.511 140 T N -3.622 110.932 114.554 0.001 0.000 2.778 140 T HA 0.380 4.732 4.350 0.002 0.000 0.293 140 T C -0.966 173.735 174.700 0.000 0.000 1.144 140 T CA -0.700 61.400 62.100 0.001 0.000 1.010 140 T CB 2.013 70.882 68.868 0.001 0.000 1.325 140 T HN -0.248 nan 8.240 nan 0.000 0.515 141 D N 0.569 120.969 120.400 0.000 0.000 2.538 141 D HA 0.299 4.941 4.640 0.002 0.000 0.231 141 D C 0.405 176.706 176.300 0.000 0.000 1.229 141 D CA -0.155 53.845 54.000 -0.000 0.000 0.828 141 D CB 0.227 41.027 40.800 -0.000 0.000 1.035 141 D HN 0.451 nan 8.370 nan 0.000 0.495 142 L N 1.422 122.645 121.223 0.000 0.000 2.499 142 L HA 0.012 4.353 4.340 0.002 0.000 0.281 142 L C 1.420 178.290 176.870 0.000 0.000 1.234 142 L CA 0.058 54.898 54.840 0.001 0.000 0.839 142 L CB 0.349 42.408 42.059 0.001 0.000 1.104 142 L HN 0.004 nan 8.230 nan 0.000 0.500 143 S N 1.355 117.055 115.700 0.000 0.000 2.614 143 S HA 0.300 4.772 4.470 0.002 0.000 0.265 143 S C 1.072 175.672 174.600 -0.000 0.000 1.303 143 S CA -0.250 57.950 58.200 0.000 0.000 1.000 143 S CB 1.460 64.660 63.200 0.000 0.000 0.935 143 S HN 0.693 nan 8.310 nan 0.000 0.551 144 A N 1.534 124.353 122.820 -0.001 0.000 1.908 144 A HA -0.146 4.175 4.320 0.002 0.000 0.218 144 A C 2.250 179.834 177.584 -0.000 0.000 1.181 144 A CA 2.009 54.045 52.037 -0.001 0.000 0.627 144 A CB -1.044 17.954 19.000 -0.003 0.000 0.818 144 A HN 0.984 nan 8.150 nan 0.000 0.445 145 R N 0.316 120.816 120.500 0.000 0.000 2.083 145 R HA -0.169 4.173 4.340 0.002 0.000 0.237 145 R C 1.931 178.232 176.300 0.002 0.000 1.137 145 R CA 2.238 58.339 56.100 0.001 0.000 0.951 145 R CB -0.536 29.765 30.300 0.001 0.000 0.851 145 R HN 0.673 nan 8.270 nan 0.000 0.434 146 E N 0.038 120.240 120.200 0.002 0.000 2.072 146 E HA -0.160 4.192 4.350 0.002 0.000 0.191 146 E C 2.119 178.721 176.600 0.003 0.000 0.985 146 E CA 1.518 57.919 56.400 0.002 0.000 0.801 146 E CB -0.188 29.513 29.700 0.002 0.000 0.750 146 E HN 0.419 nan 8.360 nan 0.000 0.452 147 I N 0.896 121.468 120.570 0.003 0.000 2.208 147 I HA -0.264 3.908 4.170 0.002 0.000 0.245 147 I C 2.382 178.502 176.117 0.005 0.000 1.097 147 I CA 0.863 62.166 61.300 0.004 0.000 1.363 147 I CB -0.258 37.744 38.000 0.003 0.000 1.051 147 I HN -0.005 nan 8.210 nan 0.000 0.413 148 V N 0.766 120.682 119.914 0.004 0.000 2.343 148 V HA -0.275 3.847 4.120 0.002 0.000 0.247 148 V C 2.356 178.454 176.094 0.006 0.000 1.051 148 V CA 1.914 64.216 62.300 0.004 0.000 1.036 148 V CB -0.658 31.166 31.823 0.001 0.000 0.654 148 V HN 0.441 nan 8.190 nan 0.000 0.451 149 E N 0.006 120.209 120.200 0.005 0.000 2.051 149 E HA -0.253 4.098 4.350 0.002 0.000 0.192 149 E C 2.310 178.915 176.600 0.008 0.000 0.991 149 E CA 1.422 57.825 56.400 0.006 0.000 0.799 149 E CB -0.167 29.536 29.700 0.005 0.000 0.748 149 E HN 0.577 nan 8.360 nan 0.000 0.449 150 K N 0.464 120.869 120.400 0.008 0.000 2.057 150 K HA -0.065 4.256 4.320 0.002 0.000 0.206 150 K C 2.175 178.784 176.600 0.015 0.000 1.050 150 K CA 1.043 57.336 56.287 0.009 0.000 0.935 150 K CB -0.102 32.403 32.500 0.007 0.000 0.715 150 K HN 0.042 nan 8.250 nan 0.000 0.439 151 A N 1.263 124.093 122.820 0.017 0.000 1.902 151 A HA -0.153 4.168 4.320 0.002 0.000 0.217 151 A C 2.139 179.743 177.584 0.033 0.000 1.181 151 A CA 1.354 53.407 52.037 0.025 0.000 0.623 151 A CB -0.355 18.658 19.000 0.023 0.000 0.818 151 A HN 0.112 nan 8.150 nan 0.000 0.443 152 M N -0.349 119.266 119.600 0.024 0.000 2.086 152 M HA -0.113 4.368 4.480 0.002 0.000 0.261 152 M C 2.221 178.539 176.300 0.031 0.000 1.067 152 M CA 2.065 57.381 55.300 0.026 0.000 1.116 152 M CB -1.996 30.612 32.600 0.014 0.000 1.348 152 M HN 0.439 nan 8.290 nan 0.000 0.407 153 T N 1.280 115.847 114.554 0.022 0.000 2.720 153 T HA -0.111 4.240 4.350 0.002 0.000 0.268 153 T C 1.934 176.648 174.700 0.022 0.000 1.037 153 T CA 1.258 63.369 62.100 0.019 0.000 1.144 153 T CB -0.271 68.605 68.868 0.012 0.000 0.864 153 T HN 0.310 nan 8.240 nan 0.000 0.444 154 I N 1.019 121.605 120.570 0.026 0.000 2.315 154 I HA -0.136 4.036 4.170 0.002 0.000 0.248 154 I C 2.829 178.974 176.117 0.047 0.000 1.117 154 I CA 0.873 62.188 61.300 0.025 0.000 1.404 154 I CB -0.393 37.622 38.000 0.024 0.000 1.071 154 I HN 0.192 nan 8.210 nan 0.000 0.419 155 A N 0.858 123.729 122.820 0.085 0.000 1.902 155 A HA -0.116 4.205 4.320 0.002 0.000 0.217 155 A C 2.436 180.096 177.584 0.127 0.000 1.181 155 A CA 1.809 53.942 52.037 0.160 0.000 0.623 155 A CB -1.376 17.713 19.000 0.148 0.000 0.818 155 A HN 0.445 nan 8.150 nan 0.000 0.443 156 G N -0.719 108.124 108.800 0.072 0.000 2.432 156 G HA2 -0.209 3.753 3.960 0.002 0.000 0.219 156 G HA3 -0.209 3.753 3.960 0.002 0.000 0.219 156 G C 1.433 176.350 174.900 0.028 0.000 1.135 156 G CA 0.998 46.129 45.100 0.051 0.000 0.767 156 G HN 0.647 nan 8.290 nan 0.000 0.550 157 E N -0.299 119.910 120.200 0.015 0.000 2.077 157 E HA -0.055 4.297 4.350 0.002 0.000 0.193 157 E C 2.462 179.043 176.600 -0.031 0.000 0.989 157 E CA 0.717 57.111 56.400 -0.010 0.000 0.800 157 E CB -0.073 29.617 29.700 -0.017 0.000 0.746 157 E HN 0.530 nan 8.360 nan 0.000 0.452 158 I N -0.134 120.410 120.570 -0.042 0.000 2.339 158 I HA -0.090 4.081 4.170 0.002 0.000 0.245 158 I C 1.364 177.443 176.117 -0.063 0.000 1.096 158 I CA -0.119 61.109 61.300 -0.118 0.000 1.408 158 I CB 0.237 38.054 38.000 -0.305 0.000 1.092 158 I HN 0.097 nan 8.210 nan 0.000 0.423 159 C N 3.092 122.440 119.300 0.081 0.000 2.514 159 C HA 0.246 4.708 4.460 0.002 0.000 0.392 159 C C 2.014 177.026 174.990 0.036 0.000 1.294 159 C CA -0.867 58.255 59.018 0.174 0.000 1.957 159 C CB -0.253 27.707 27.740 0.366 0.000 2.541 159 C HN 0.467 nan 8.230 nan 0.000 0.569 160 I N 2.042 122.559 120.570 -0.090 0.000 3.111 160 I HA 0.039 4.211 4.170 0.002 0.000 0.272 160 I C 0.689 176.615 176.117 -0.318 0.000 1.268 160 I CA 1.220 62.370 61.300 -0.251 0.000 1.467 160 I CB -0.418 37.334 38.000 -0.414 0.000 1.087 160 I HN 0.734 nan 8.210 nan 0.000 0.467 161 Y N 1.391 121.721 120.300 0.050 0.000 2.485 161 Y HA 0.315 4.866 4.550 0.003 0.000 0.260 161 Y C 0.432 176.351 175.900 0.032 0.000 1.173 161 Y CA -0.316 57.806 58.100 0.037 0.000 1.252 161 Y CB 0.533 39.012 38.460 0.032 0.000 1.123 161 Y HN 0.049 nan 8.280 nan 0.000 0.524 162 T N 1.225 115.861 114.554 0.137 0.000 2.886 162 T HA 0.270 4.622 4.350 0.002 0.000 0.292 162 T C -0.574 174.161 174.700 0.057 0.000 1.012 162 T CA -0.980 61.176 62.100 0.094 0.000 0.982 162 T CB 1.377 70.305 68.868 0.099 0.000 1.018 162 T HN 0.224 nan 8.240 nan 0.000 0.451 163 N N 1.393 120.118 118.700 0.041 0.000 2.813 163 N HA 0.278 5.020 4.740 0.002 0.000 0.320 163 N C 0.407 175.930 175.510 0.022 0.000 1.315 163 N CA -0.832 52.234 53.050 0.026 0.000 0.871 163 N CB 0.625 39.125 38.487 0.022 0.000 1.241 163 N HN 0.284 nan 8.380 nan 0.000 0.602 164 Q N -0.889 118.920 119.800 0.015 0.000 2.280 164 Q HA 0.210 4.551 4.340 0.002 0.000 0.201 164 Q C -0.634 175.372 176.000 0.010 0.000 0.890 164 Q CA 0.004 55.814 55.803 0.013 0.000 0.947 164 Q CB -0.296 28.448 28.738 0.009 0.000 1.081 164 Q HN 0.495 nan 8.270 nan 0.000 0.502 165 N N 1.782 120.488 118.700 0.010 0.000 2.602 165 N HA 0.252 4.993 4.740 0.002 0.000 0.238 165 N C -0.414 175.099 175.510 0.005 0.000 1.084 165 N CA 0.093 53.148 53.050 0.008 0.000 0.952 165 N CB 0.676 39.170 38.487 0.010 0.000 1.244 165 N HN 0.179 nan 8.380 nan 0.000 0.512 166 I N 1.332 121.905 120.570 0.004 0.000 2.331 166 I HA 0.231 4.403 4.170 0.002 0.000 0.292 166 I C 0.244 176.361 176.117 -0.000 0.000 0.998 166 I CA -0.845 60.455 61.300 0.000 0.000 1.267 166 I CB 1.345 39.346 38.000 0.002 0.000 1.386 166 I HN -0.083 nan 8.210 nan 0.000 0.476 167 V N 7.709 127.620 119.914 -0.005 0.000 2.427 167 V HA 0.466 4.587 4.120 0.002 0.000 0.286 167 V C 0.033 176.125 176.094 -0.004 0.000 1.034 167 V CA -0.404 61.895 62.300 -0.002 0.000 0.893 167 V CB 1.732 33.553 31.823 -0.002 0.000 0.982 167 V HN 0.482 nan 8.190 nan 0.000 0.452 168 I N 4.420 124.991 120.570 0.000 0.000 2.498 168 I HA 0.556 4.727 4.170 0.002 0.000 0.290 168 I C -0.454 175.665 176.117 0.002 0.000 1.032 168 I CA -0.497 60.803 61.300 0.000 0.000 1.073 168 I CB 2.101 40.101 38.000 0.001 0.000 1.251 168 I HN 0.499 nan 8.210 nan 0.000 0.426 169 E N 4.861 125.062 120.200 0.002 0.000 2.359 169 E HA 0.580 4.931 4.350 0.002 0.000 0.266 169 E C -1.232 175.370 176.600 0.003 0.000 0.920 169 E CA -0.710 55.692 56.400 0.003 0.000 0.788 169 E CB 3.016 32.718 29.700 0.003 0.000 1.279 169 E HN 0.602 nan 8.360 nan 0.000 0.438 170 E N 0.366 120.568 120.200 0.003 0.000 2.390 170 E HA 0.520 4.871 4.350 0.002 0.000 0.277 170 E C -1.240 175.363 176.600 0.005 0.000 0.939 170 E CA -0.748 55.655 56.400 0.004 0.000 0.769 170 E CB 1.867 31.569 29.700 0.003 0.000 1.251 170 E HN 0.276 nan 8.360 nan 0.000 0.450 171 V N 0.000 119.918 119.914 0.007 0.000 2.409 171 V HA 0.000 4.121 4.120 0.002 0.000 0.244 171 V CA 0.000 62.306 62.300 0.010 0.000 1.235 171 V CB 0.000 31.832 31.823 0.015 0.000 1.184 171 V HN 0.000 nan 8.190 nan 0.000 0.556