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 2a6n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSATG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI KEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.775 176.300 -0.875 0.000 1.140 1 M CA 0.000 54.850 55.300 -0.749 0.000 0.988 1 M CB 0.000 32.396 32.600 -0.340 0.000 1.302 2 F N 1.518 121.429 119.950 -0.064 0.000 2.814 2 F HA 0.352 4.879 4.527 -0.000 0.000 0.326 2 F C 0.579 176.346 175.800 -0.055 0.000 1.159 2 F CA -0.229 57.725 58.000 -0.076 0.000 1.234 2 F CB 0.566 39.502 39.000 -0.107 0.000 1.016 2 F HN 0.523 nan 8.300 nan 0.000 0.510 3 T N -3.026 111.560 114.554 0.054 0.000 2.858 3 T HA 0.852 5.202 4.350 -0.000 0.000 0.285 3 T C 0.564 175.288 174.700 0.039 0.000 1.052 3 T CA -0.348 61.796 62.100 0.073 0.000 1.009 3 T CB 1.641 70.552 68.868 0.073 0.000 1.241 3 T HN 0.637 nan 8.240 nan 0.000 0.542 4 G N 0.768 109.604 108.800 0.059 0.000 2.562 4 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.250 4 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.250 4 G C 0.058 174.975 174.900 0.028 0.000 1.269 4 G CA -0.037 45.086 45.100 0.039 0.000 0.919 4 G HN 1.610 nan 8.290 nan 0.000 0.574 5 S N 0.046 115.756 115.700 0.016 0.000 2.411 5 S HA 0.625 5.095 4.470 -0.000 0.000 0.294 5 S C 0.247 174.839 174.600 -0.014 0.000 1.115 5 S CA -0.561 57.647 58.200 0.012 0.000 1.071 5 S CB -0.334 62.883 63.200 0.029 0.000 0.967 5 S HN 0.618 nan 8.310 nan 0.000 0.488 6 I N 5.071 125.624 120.570 -0.029 0.000 2.378 6 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 6 I C -0.064 176.005 176.117 -0.080 0.000 0.992 6 I CA -0.869 60.395 61.300 -0.061 0.000 1.154 6 I CB 1.870 39.840 38.000 -0.050 0.000 1.315 6 I HN 0.311 nan 8.210 nan 0.000 0.448 7 V N 6.842 126.671 119.914 -0.141 0.000 2.461 7 V HA 0.494 4.614 4.120 -0.000 0.000 0.275 7 V C 0.617 176.628 176.094 -0.139 0.000 1.047 7 V CA -0.345 61.858 62.300 -0.161 0.000 0.955 7 V CB 1.389 32.989 31.823 -0.372 0.000 0.988 7 V HN 0.836 nan 8.190 nan 0.000 0.471 8 A N 8.015 130.785 122.820 -0.083 0.000 2.805 8 A HA 0.397 4.717 4.320 -0.000 0.000 0.301 8 A C 0.075 177.627 177.584 -0.052 0.000 1.557 8 A CA -0.159 51.835 52.037 -0.071 0.000 1.254 8 A CB -0.495 18.475 19.000 -0.049 0.000 1.114 8 A HN 0.910 nan 8.150 nan 0.000 0.553 9 I N 3.517 124.044 120.570 -0.073 0.000 2.575 9 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 9 I C 0.704 176.811 176.117 -0.017 0.000 1.085 9 I CA -0.362 60.911 61.300 -0.045 0.000 1.403 9 I CB 1.270 39.231 38.000 -0.066 0.000 1.409 9 I HN 0.566 nan 8.210 nan 0.000 0.557 10 V N 3.683 123.600 119.914 0.006 0.000 2.999 10 V HA 0.130 4.250 4.120 -0.000 0.000 0.307 10 V C 0.260 176.352 176.094 -0.002 0.000 1.084 10 V CA -0.255 62.046 62.300 0.001 0.000 1.155 10 V CB 0.626 32.451 31.823 0.004 0.000 0.975 10 V HN 0.772 nan 8.190 nan 0.000 0.490 11 T N 6.531 121.080 114.554 -0.009 0.000 2.891 11 T HA 0.377 4.727 4.350 -0.000 0.000 0.315 11 T C -2.347 172.352 174.700 -0.002 0.000 1.054 11 T CA -0.676 61.420 62.100 -0.007 0.000 0.958 11 T CB 0.574 69.433 68.868 -0.015 0.000 1.008 11 T HN 0.820 nan 8.240 nan 0.000 0.521 12 P HA 0.299 nan 4.420 nan 0.000 0.271 12 P C -0.713 176.586 177.300 -0.001 0.000 1.216 12 P CA -0.334 62.763 63.100 -0.004 0.000 0.771 12 P CB 0.722 32.417 31.700 -0.008 0.000 0.864 13 M N 1.830 121.428 119.600 -0.003 0.000 2.591 13 M HA 0.277 4.756 4.480 -0.000 0.000 0.306 13 M C 0.371 176.670 176.300 -0.001 0.000 1.190 13 M CA -0.801 54.499 55.300 0.001 0.000 0.889 13 M CB 1.893 34.495 32.600 0.003 0.000 1.728 13 M HN 0.317 nan 8.290 nan 0.000 0.458 14 D N 0.032 120.432 120.400 0.001 0.000 2.414 14 D HA 0.051 4.691 4.640 -0.000 0.000 0.259 14 D C 0.653 176.954 176.300 0.002 0.000 1.269 14 D CA -0.305 53.695 54.000 -0.000 0.000 1.028 14 D CB 0.283 41.083 40.800 0.001 0.000 1.093 14 D HN 0.410 nan 8.370 nan 0.000 0.545 15 E N -1.601 118.601 120.200 0.002 0.000 2.338 15 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 15 E C 1.312 177.915 176.600 0.005 0.000 1.007 15 E CA 0.865 57.268 56.400 0.005 0.000 0.849 15 E CB -0.327 29.376 29.700 0.004 0.000 0.774 15 E HN 0.414 nan 8.360 nan 0.000 0.506 16 K N -1.240 119.163 120.400 0.005 0.000 2.404 16 K HA 0.201 4.521 4.320 -0.000 0.000 0.194 16 K C 1.277 177.881 176.600 0.006 0.000 1.023 16 K CA 0.497 56.787 56.287 0.005 0.000 1.094 16 K CB 0.866 33.370 32.500 0.006 0.000 0.841 16 K HN 0.307 nan 8.250 nan 0.000 0.523 17 G N 1.819 110.623 108.800 0.006 0.000 2.141 17 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.242 17 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.242 17 G C -0.363 174.543 174.900 0.009 0.000 0.982 17 G CA -0.337 44.767 45.100 0.007 0.000 0.662 17 G HN 0.246 nan 8.290 nan 0.000 0.527 18 N N -0.179 118.527 118.700 0.009 0.000 2.487 18 N HA 0.447 5.186 4.740 -0.000 0.000 0.292 18 N C 0.379 175.896 175.510 0.012 0.000 1.108 18 N CA -0.300 52.758 53.050 0.013 0.000 0.956 18 N CB 2.207 40.702 38.487 0.013 0.000 1.176 18 N HN 0.222 nan 8.380 nan 0.000 0.484 19 V N 1.261 121.185 119.914 0.016 0.000 2.694 19 V HA -0.087 4.033 4.120 -0.000 0.000 0.306 19 V C 0.096 176.198 176.094 0.013 0.000 1.054 19 V CA -0.086 62.223 62.300 0.016 0.000 1.161 19 V CB 0.159 31.996 31.823 0.023 0.000 0.916 19 V HN 0.795 nan 8.190 nan 0.000 0.490 20 C N 7.956 127.261 119.300 0.009 0.000 2.203 20 C HA 0.432 4.892 4.460 -0.000 0.000 0.325 20 C C 1.618 176.612 174.990 0.007 0.000 1.156 20 C CA -0.554 58.467 59.018 0.005 0.000 1.597 20 C CB -0.363 27.376 27.740 -0.002 0.000 2.148 20 C HN 1.132 nan 8.230 nan 0.000 0.472 21 R N 3.803 124.310 120.500 0.010 0.000 2.091 21 R HA -0.115 4.224 4.340 -0.000 0.000 0.238 21 R C 2.122 178.428 176.300 0.009 0.000 1.136 21 R CA 2.105 58.213 56.100 0.013 0.000 0.959 21 R CB -0.128 30.180 30.300 0.014 0.000 0.856 21 R HN 0.864 nan 8.270 nan 0.000 0.437 22 A N -0.115 122.708 122.820 0.004 0.000 1.902 22 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 22 A C 2.192 179.773 177.584 -0.004 0.000 1.181 22 A CA 1.966 54.002 52.037 -0.001 0.000 0.623 22 A CB -0.503 18.494 19.000 -0.006 0.000 0.818 22 A HN 0.419 nan 8.150 nan 0.000 0.443 23 S N -0.687 115.008 115.700 -0.008 0.000 2.368 23 S HA -0.091 4.378 4.470 -0.000 0.000 0.224 23 S C 1.834 176.433 174.600 -0.001 0.000 1.029 23 S CA 1.261 59.452 58.200 -0.015 0.000 0.988 23 S CB -0.362 62.825 63.200 -0.021 0.000 0.838 23 S HN 0.459 nan 8.310 nan 0.000 0.462 24 L N 2.355 123.584 121.223 0.011 0.000 2.046 24 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 24 L C 2.165 179.057 176.870 0.037 0.000 1.077 24 L CA 1.819 56.675 54.840 0.026 0.000 0.747 24 L CB -0.611 41.463 42.059 0.025 0.000 0.896 24 L HN 0.165 nan 8.230 nan 0.000 0.432 25 K N -0.393 120.023 120.400 0.026 0.000 2.032 25 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 25 K C 2.337 178.958 176.600 0.035 0.000 1.048 25 K CA 1.950 58.254 56.287 0.029 0.000 0.927 25 K CB -0.189 32.322 32.500 0.018 0.000 0.712 25 K HN 0.297 nan 8.250 nan 0.000 0.441 26 K N 0.633 121.045 120.400 0.020 0.000 2.026 26 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 26 K C 2.192 178.817 176.600 0.042 0.000 1.048 26 K CA 1.468 57.763 56.287 0.013 0.000 0.929 26 K CB -0.098 32.388 32.500 -0.024 0.000 0.713 26 K HN 0.163 nan 8.250 nan 0.000 0.439 27 L N 0.682 121.936 121.223 0.053 0.000 2.046 27 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 27 L C 2.402 179.420 176.870 0.247 0.000 1.077 27 L CA 1.206 56.125 54.840 0.132 0.000 0.747 27 L CB -0.409 41.739 42.059 0.148 0.000 0.896 27 L HN 0.228 nan 8.230 nan 0.000 0.432 28 I N -0.303 120.373 120.570 0.177 0.000 2.226 28 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 28 I C 2.133 178.324 176.117 0.124 0.000 1.100 28 I CA 1.124 62.523 61.300 0.165 0.000 1.374 28 I CB -0.435 37.620 38.000 0.091 0.000 1.057 28 I HN 0.253 nan 8.210 nan 0.000 0.413 29 D N 0.225 120.678 120.400 0.088 0.000 2.123 29 D HA -0.252 4.388 4.640 -0.000 0.000 0.196 29 D C 1.922 178.257 176.300 0.057 0.000 0.992 29 D CA 1.418 55.453 54.000 0.059 0.000 0.833 29 D CB -0.417 40.410 40.800 0.046 0.000 0.954 29 D HN 0.381 nan 8.370 nan 0.000 0.455 30 Y N 1.347 121.600 120.300 -0.078 0.000 2.128 30 Y HA -0.254 4.295 4.550 -0.000 0.000 0.284 30 Y C 2.362 178.131 175.900 -0.219 0.000 1.154 30 Y CA 1.780 59.778 58.100 -0.170 0.000 1.149 30 Y CB -0.367 37.941 38.460 -0.253 0.000 0.976 30 Y HN 0.139 nan 8.280 nan 0.000 0.505 31 H N -1.231 117.788 119.070 -0.086 0.000 2.395 31 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 31 H C 2.522 177.762 175.328 -0.147 0.000 1.070 31 H CA 1.614 57.550 56.048 -0.187 0.000 1.356 31 H CB -0.450 29.279 29.762 -0.054 0.000 1.401 31 H HN 0.332 nan 8.280 nan 0.000 0.524 32 V N 1.226 121.147 119.914 0.012 0.000 2.295 32 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 32 V C 2.792 178.851 176.094 -0.058 0.000 1.049 32 V CA 1.719 64.010 62.300 -0.015 0.000 1.024 32 V CB -0.962 30.861 31.823 -0.000 0.000 0.648 32 V HN 0.451 nan 8.190 nan 0.000 0.447 33 A N -0.899 121.871 122.820 -0.084 0.000 2.015 33 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 33 A C 2.275 179.777 177.584 -0.136 0.000 1.163 33 A CA 1.881 53.864 52.037 -0.090 0.000 0.646 33 A CB -0.340 18.621 19.000 -0.066 0.000 0.806 33 A HN 0.512 nan 8.150 nan 0.000 0.448 34 S N -1.815 113.745 115.700 -0.234 0.000 2.556 34 S HA 0.384 4.854 4.470 -0.000 0.000 0.216 34 S C 1.281 175.789 174.600 -0.154 0.000 0.970 34 S CA 0.628 58.668 58.200 -0.266 0.000 0.912 34 S CB 0.312 63.172 63.200 -0.568 0.000 0.790 34 S HN 1.553 nan 8.310 nan 0.000 0.504 35 G N 1.993 110.731 108.800 -0.102 0.000 2.136 35 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 35 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 35 G C 0.128 175.006 174.900 -0.037 0.000 0.989 35 G CA 0.154 45.219 45.100 -0.058 0.000 0.682 35 G HN 0.446 nan 8.290 nan 0.000 0.522 36 T N 1.076 115.617 114.554 -0.021 0.000 2.928 36 T HA 0.363 4.713 4.350 -0.000 0.000 0.305 36 T C 1.690 176.373 174.700 -0.029 0.000 1.035 36 T CA 0.674 62.777 62.100 0.006 0.000 1.145 36 T CB 1.359 70.279 68.868 0.087 0.000 0.963 36 T HN 0.230 nan 8.240 nan 0.000 0.545 37 S N 1.534 117.209 115.700 -0.042 0.000 2.387 37 S HA 0.315 4.784 4.470 -0.000 0.000 0.226 37 S C 0.890 175.433 174.600 -0.095 0.000 1.026 37 S CA 0.589 58.749 58.200 -0.065 0.000 0.972 37 S CB 0.046 63.210 63.200 -0.060 0.000 0.814 37 S HN 0.961 nan 8.310 nan 0.000 0.477 38 A N -0.023 122.739 122.820 -0.097 0.000 2.586 38 A HA 0.716 5.036 4.320 -0.000 0.000 0.290 38 A C -1.796 175.713 177.584 -0.125 0.000 1.086 38 A CA -0.740 51.229 52.037 -0.113 0.000 0.665 38 A CB 0.709 19.631 19.000 -0.130 0.000 1.279 38 A HN 0.183 nan 8.150 nan 0.000 0.423 39 I N 1.085 121.583 120.570 -0.119 0.000 2.389 39 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 39 I C -0.682 175.375 176.117 -0.101 0.000 0.999 39 I CA -0.953 60.264 61.300 -0.139 0.000 1.129 39 I CB 1.908 39.832 38.000 -0.127 0.000 1.288 39 I HN 0.323 nan 8.210 nan 0.000 0.444 40 V N 5.291 125.142 119.914 -0.104 0.000 2.408 40 V HA 0.134 4.254 4.120 -0.000 0.000 0.267 40 V C 0.458 176.501 176.094 -0.085 0.000 1.047 40 V CA -0.032 62.215 62.300 -0.087 0.000 0.937 40 V CB 1.174 32.941 31.823 -0.095 0.000 0.999 40 V HN 0.768 nan 8.190 nan 0.000 0.472 41 S N 4.176 119.827 115.700 -0.081 0.000 2.442 41 S HA 0.455 4.924 4.470 -0.000 0.000 0.297 41 S C 0.168 174.716 174.600 -0.087 0.000 1.131 41 S CA -0.419 57.736 58.200 -0.074 0.000 1.092 41 S CB 0.808 63.969 63.200 -0.065 0.000 0.998 41 S HN 1.087 nan 8.310 nan 0.000 0.478 42 V N 3.831 123.681 119.914 -0.107 0.000 5.961 42 V HA -0.195 3.925 4.120 -0.000 0.000 0.311 42 V C 1.071 177.082 176.094 -0.137 0.000 0.552 42 V CA 1.000 63.180 62.300 -0.200 0.000 0.641 42 V CB -2.639 28.894 31.823 -0.482 0.000 0.286 42 V HN 0.965 nan 8.190 nan 0.000 0.939 43 G N 0.386 109.150 108.800 -0.060 0.000 2.509 43 G HA2 0.440 4.400 3.960 -0.000 0.000 0.269 43 G HA3 0.440 4.400 3.960 -0.000 0.000 0.269 43 G C 0.994 175.907 174.900 0.021 0.000 1.416 43 G CA 0.438 45.539 45.100 0.001 0.000 1.052 43 G HN 0.428 nan 8.290 nan 0.000 0.542 44 T N 0.196 114.800 114.554 0.083 0.000 2.684 44 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 44 T C 2.526 177.254 174.700 0.047 0.000 1.036 44 T CA 2.090 64.243 62.100 0.089 0.000 1.148 44 T CB -0.530 68.441 68.868 0.172 0.000 0.863 44 T HN 0.406 nan 8.240 nan 0.000 0.436 45 T N 0.992 115.570 114.554 0.040 0.000 2.962 45 T HA 0.044 4.394 4.350 -0.000 0.000 0.270 45 T C 1.998 176.695 174.700 -0.004 0.000 1.088 45 T CA 1.026 63.138 62.100 0.020 0.000 1.127 45 T CB -0.428 68.451 68.868 0.018 0.000 0.883 45 T HN 0.525 nan 8.240 nan 0.000 0.493 46 G N 0.577 109.366 108.800 -0.018 0.000 3.026 46 G HA2 0.145 4.105 3.960 -0.000 0.000 0.208 46 G HA3 0.145 4.105 3.960 -0.000 0.000 0.208 46 G C 0.123 174.997 174.900 -0.044 0.000 1.169 46 G CA -0.259 44.819 45.100 -0.038 0.000 0.788 46 G HN 0.555 nan 8.290 nan 0.000 0.533 47 E N -0.185 119.999 120.200 -0.027 0.000 2.416 47 E HA -0.269 4.081 4.350 -0.000 0.000 0.249 47 E C 1.836 178.412 176.600 -0.039 0.000 1.124 47 E CA 0.228 56.613 56.400 -0.025 0.000 0.732 47 E CB -1.494 28.195 29.700 -0.017 0.000 1.286 47 E HN 0.624 nan 8.360 nan 0.000 0.394 48 S N -0.817 114.854 115.700 -0.050 0.000 2.387 48 S HA -0.264 4.206 4.470 -0.000 0.000 0.230 48 S C 2.157 176.768 174.600 0.018 0.000 1.035 48 S CA 1.100 59.270 58.200 -0.049 0.000 1.014 48 S CB -0.148 63.052 63.200 0.000 0.000 0.836 48 S HN 0.553 nan 8.310 nan 0.000 0.466 49 A N 1.936 124.747 122.820 -0.015 0.000 1.940 49 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 49 A C 2.448 180.024 177.584 -0.014 0.000 1.176 49 A CA 2.134 54.150 52.037 -0.035 0.000 0.631 49 A CB -1.304 17.647 19.000 -0.082 0.000 0.814 49 A HN 0.862 nan 8.150 nan 0.000 0.446 50 T N -3.929 110.620 114.554 -0.009 0.000 3.092 50 T HA 0.512 4.862 4.350 -0.000 0.000 0.258 50 T C 0.013 174.719 174.700 0.010 0.000 1.031 50 T CA -0.374 61.723 62.100 -0.005 0.000 0.925 50 T CB -0.100 68.762 68.868 -0.011 0.000 1.036 50 T HN -0.016 nan 8.240 nan 0.000 0.544 51 L N 4.139 125.378 121.223 0.026 0.000 2.307 51 L HA 0.499 4.839 4.340 -0.000 0.000 0.282 51 L C 0.225 177.146 176.870 0.086 0.000 1.051 51 L CA -0.871 54.003 54.840 0.055 0.000 0.804 51 L CB 1.091 43.185 42.059 0.059 0.000 1.197 51 L HN 0.400 nan 8.230 nan 0.000 0.431 52 N N 0.743 119.484 118.700 0.068 0.000 2.354 52 N HA 0.018 4.758 4.740 -0.000 0.000 0.246 52 N C 0.836 176.449 175.510 0.171 0.000 1.285 52 N CA 0.104 53.179 53.050 0.042 0.000 0.925 52 N CB 0.112 38.605 38.487 0.011 0.000 1.174 52 N HN 0.577 nan 8.380 nan 0.000 0.478 53 H N -1.628 117.506 119.070 0.107 0.000 2.421 53 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 53 H C 0.486 175.854 175.328 0.066 0.000 1.087 53 H CA 1.005 57.102 56.048 0.081 0.000 1.330 53 H CB 0.221 29.980 29.762 -0.005 0.000 1.388 53 H HN 0.596 nan 8.280 nan 0.000 0.526 54 D N 0.579 121.079 120.400 0.167 0.000 2.097 54 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 54 D C 1.974 178.352 176.300 0.130 0.000 0.989 54 D CA 1.081 55.144 54.000 0.106 0.000 0.827 54 D CB -0.111 40.729 40.800 0.066 0.000 0.966 54 D HN 0.468 nan 8.370 nan 0.000 0.456 55 E N -0.638 119.644 120.200 0.138 0.000 2.077 55 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 55 E C 1.970 178.690 176.600 0.201 0.000 0.989 55 E CA 0.895 57.376 56.400 0.134 0.000 0.800 55 E CB -0.173 29.587 29.700 0.100 0.000 0.746 55 E HN 0.519 nan 8.360 nan 0.000 0.452 56 H N 0.119 119.275 119.070 0.143 0.000 2.265 56 H HA -0.179 4.376 4.556 -0.000 0.000 0.295 56 H C 2.111 177.580 175.328 0.236 0.000 1.084 56 H CA 1.551 57.714 56.048 0.192 0.000 1.261 56 H CB 0.021 29.942 29.762 0.265 0.000 1.360 56 H HN 0.196 nan 8.280 nan 0.000 0.487 57 A N 0.617 123.680 122.820 0.405 0.000 1.908 57 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 57 A C 2.034 179.776 177.584 0.263 0.000 1.181 57 A CA 1.950 54.179 52.037 0.320 0.000 0.627 57 A CB -0.493 18.509 19.000 0.005 0.000 0.818 57 A HN 0.564 nan 8.150 nan 0.000 0.445 58 D N -0.347 120.161 120.400 0.180 0.000 2.123 58 D HA -0.111 4.528 4.640 -0.000 0.000 0.196 58 D C 2.017 178.394 176.300 0.128 0.000 0.992 58 D CA 1.442 55.519 54.000 0.128 0.000 0.833 58 D CB -0.441 40.416 40.800 0.095 0.000 0.954 58 D HN 0.218 nan 8.370 nan 0.000 0.455 59 V N 0.384 120.382 119.914 0.140 0.000 2.358 59 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 59 V C 2.587 178.743 176.094 0.102 0.000 1.047 59 V CA 0.943 63.302 62.300 0.098 0.000 1.035 59 V CB -0.354 31.509 31.823 0.067 0.000 0.658 59 V HN 0.067 nan 8.190 nan 0.000 0.452 60 V N -0.483 119.529 119.914 0.164 0.000 2.295 60 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 60 V C 2.518 178.682 176.094 0.117 0.000 1.049 60 V CA 1.885 64.257 62.300 0.120 0.000 1.024 60 V CB -0.612 31.290 31.823 0.133 0.000 0.648 60 V HN 0.408 nan 8.190 nan 0.000 0.447 61 M N -1.152 118.545 119.600 0.160 0.000 2.175 61 M HA -0.155 4.324 4.480 -0.000 0.000 0.264 61 M C 2.154 178.500 176.300 0.077 0.000 1.063 61 M CA 1.788 57.160 55.300 0.119 0.000 1.119 61 M CB -1.172 31.497 32.600 0.115 0.000 1.377 61 M HN 0.370 nan 8.290 nan 0.000 0.415 62 M N -0.281 119.362 119.600 0.071 0.000 2.117 62 M HA -0.180 4.299 4.480 -0.000 0.000 0.262 62 M C 1.837 178.162 176.300 0.042 0.000 1.065 62 M CA 1.592 56.922 55.300 0.051 0.000 1.114 62 M CB -0.167 32.462 32.600 0.049 0.000 1.361 62 M HN 0.222 nan 8.290 nan 0.000 0.408 63 T N 1.352 115.931 114.554 0.041 0.000 2.746 63 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 63 T C 1.710 176.423 174.700 0.022 0.000 1.039 63 T CA 1.402 63.518 62.100 0.027 0.000 1.142 63 T CB -0.354 68.522 68.868 0.014 0.000 0.866 63 T HN 0.371 nan 8.240 nan 0.000 0.444 64 L N 0.811 122.050 121.223 0.027 0.000 2.046 64 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 64 L C 2.602 179.486 176.870 0.024 0.000 1.077 64 L CA 1.394 56.248 54.840 0.023 0.000 0.747 64 L CB -0.491 41.590 42.059 0.036 0.000 0.896 64 L HN 0.222 nan 8.230 nan 0.000 0.432 65 D N 0.270 120.688 120.400 0.030 0.000 2.092 65 D HA -0.201 4.438 4.640 -0.000 0.000 0.193 65 D C 2.247 178.560 176.300 0.021 0.000 0.994 65 D CA 1.571 55.587 54.000 0.026 0.000 0.828 65 D CB -0.096 40.721 40.800 0.030 0.000 0.963 65 D HN 0.177 nan 8.370 nan 0.000 0.450 66 L N 0.033 121.270 121.223 0.023 0.000 2.083 66 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 66 L C 2.651 179.533 176.870 0.020 0.000 1.083 66 L CA 1.114 55.967 54.840 0.022 0.000 0.752 66 L CB -0.520 41.555 42.059 0.027 0.000 0.899 66 L HN 0.054 nan 8.230 nan 0.000 0.433 67 A N -0.679 122.152 122.820 0.018 0.000 1.940 67 A HA -0.280 4.039 4.320 -0.000 0.000 0.219 67 A C 1.230 178.818 177.584 0.007 0.000 1.176 67 A CA 1.502 53.547 52.037 0.012 0.000 0.631 67 A CB -0.472 18.530 19.000 0.004 0.000 0.814 67 A HN 0.558 nan 8.150 nan 0.000 0.446 68 D N -3.170 117.235 120.400 0.008 0.000 2.708 68 D HA -0.122 4.517 4.640 -0.000 0.000 0.236 68 D C 0.903 177.203 176.300 0.000 0.000 1.146 68 D CA 1.910 55.913 54.000 0.006 0.000 0.662 68 D CB -1.600 39.204 40.800 0.007 0.000 1.059 68 D HN 1.500 nan 8.370 nan 0.000 0.428 69 G N -0.489 108.309 108.800 -0.004 0.000 2.189 69 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.267 69 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.267 69 G C 1.173 176.063 174.900 -0.017 0.000 0.975 69 G CA 0.718 45.812 45.100 -0.011 0.000 0.644 69 G HN 0.579 nan 8.290 nan 0.000 0.537 70 R N -0.681 119.811 120.500 -0.013 0.000 2.240 70 R HA 0.501 4.841 4.340 -0.000 0.000 0.203 70 R C 1.030 177.315 176.300 -0.024 0.000 1.011 70 R CA 1.063 57.153 56.100 -0.016 0.000 1.007 70 R CB 0.574 30.870 30.300 -0.008 0.000 0.911 70 R HN 0.570 nan 8.270 nan 0.000 0.468 71 I N 0.854 121.408 120.570 -0.028 0.000 2.722 71 I HA 0.315 4.484 4.170 -0.000 0.000 0.292 71 I C -2.786 173.297 176.117 -0.056 0.000 1.267 71 I CA -2.821 58.454 61.300 -0.042 0.000 1.036 71 I CB 2.518 40.503 38.000 -0.025 0.000 1.281 71 I HN -0.180 nan 8.210 nan 0.000 0.423 72 P HA 0.207 nan 4.420 nan 0.000 0.268 72 P C -1.224 176.024 177.300 -0.085 0.000 1.205 72 P CA -0.169 62.870 63.100 -0.102 0.000 0.771 72 P CB 0.826 32.420 31.700 -0.177 0.000 0.858 73 V N 4.495 124.371 119.914 -0.064 0.000 2.495 73 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 73 V C 0.259 176.326 176.094 -0.045 0.000 1.031 73 V CA -0.478 61.789 62.300 -0.056 0.000 0.871 73 V CB 1.474 33.270 31.823 -0.045 0.000 0.988 73 V HN 0.383 nan 8.190 nan 0.000 0.432 74 I N 3.694 124.237 120.570 -0.045 0.000 2.378 74 I HA 0.671 4.841 4.170 -0.000 0.000 0.291 74 I C 0.447 176.506 176.117 -0.096 0.000 0.992 74 I CA -0.509 60.775 61.300 -0.026 0.000 1.154 74 I CB 1.852 39.873 38.000 0.034 0.000 1.315 74 I HN 0.688 nan 8.210 nan 0.000 0.448 75 A N 4.722 127.439 122.820 -0.173 0.000 2.328 75 A HA 0.640 4.960 4.320 -0.000 0.000 0.284 75 A C 0.509 178.020 177.584 -0.122 0.000 1.160 75 A CA -0.422 51.443 52.037 -0.286 0.000 0.818 75 A CB 0.416 18.934 19.000 -0.804 0.000 1.087 75 A HN 0.856 nan 8.150 nan 0.000 0.504 76 G N 1.216 110.007 108.800 -0.014 0.000 2.343 76 G HA2 0.399 4.358 3.960 -0.000 0.000 0.254 76 G HA3 0.399 4.358 3.960 -0.000 0.000 0.254 76 G C 0.668 175.716 174.900 0.247 0.000 1.277 76 G CA 0.595 45.764 45.100 0.115 0.000 0.909 76 G HN 1.256 nan 8.290 nan 0.000 0.502 77 T N -0.251 114.433 114.554 0.217 0.000 3.209 77 T HA 0.361 4.711 4.350 -0.000 0.000 0.295 77 T C 1.007 175.853 174.700 0.243 0.000 0.977 77 T CA 0.220 62.450 62.100 0.217 0.000 0.922 77 T CB 0.440 69.406 68.868 0.163 0.000 1.152 77 T HN 0.723 nan 8.240 nan 0.000 0.527 78 G N 0.857 109.845 108.800 0.313 0.000 2.491 78 G HA2 0.589 4.549 3.960 -0.000 0.000 0.242 78 G HA3 0.589 4.549 3.960 -0.000 0.000 0.242 78 G C -0.318 174.801 174.900 0.364 0.000 1.266 78 G CA -0.060 45.253 45.100 0.355 0.000 0.844 78 G HN 0.888 nan 8.290 nan 0.000 0.571 79 A N 1.603 124.605 122.820 0.302 0.000 2.604 79 A HA 0.572 4.892 4.320 -0.000 0.000 0.295 79 A C 0.517 178.062 177.584 -0.064 0.000 1.067 79 A CA -0.526 51.643 52.037 0.220 0.000 0.683 79 A CB 1.313 20.443 19.000 0.218 0.000 1.281 79 A HN 0.759 nan 8.150 nan 0.000 0.407 80 N N 0.537 118.994 118.700 -0.404 0.000 2.398 80 N HA 0.258 4.998 4.740 -0.000 0.000 0.188 80 N C 0.216 175.571 175.510 -0.259 0.000 1.122 80 N CA 0.833 53.532 53.050 -0.586 0.000 0.866 80 N CB 0.287 38.190 38.487 -0.974 0.000 0.970 80 N HN 0.934 nan 8.380 nan 0.000 0.462 81 A N -0.376 122.402 122.820 -0.070 0.000 2.318 81 A HA 0.553 4.872 4.320 -0.000 0.000 0.317 81 A C 0.910 178.554 177.584 0.099 0.000 1.159 81 A CA -0.607 51.433 52.037 0.005 0.000 0.799 81 A CB 0.882 19.893 19.000 0.018 0.000 1.194 81 A HN 0.126 nan 8.150 nan 0.000 0.479 82 T N 2.069 116.699 114.554 0.127 0.000 2.720 82 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 82 T C 2.244 176.938 174.700 -0.010 0.000 1.037 82 T CA 2.213 64.362 62.100 0.081 0.000 1.144 82 T CB -0.209 68.704 68.868 0.075 0.000 0.864 82 T HN 0.914 nan 8.240 nan 0.000 0.444 83 A N 1.610 124.432 122.820 0.003 0.000 1.933 83 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 83 A C 2.350 179.933 177.584 -0.002 0.000 1.175 83 A CA 1.300 53.329 52.037 -0.014 0.000 0.628 83 A CB -0.388 18.606 19.000 -0.010 0.000 0.814 83 A HN 0.333 nan 8.150 nan 0.000 0.444 84 E N -0.160 120.061 120.200 0.035 0.000 2.072 84 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 84 E C 2.417 179.039 176.600 0.037 0.000 0.985 84 E CA 1.143 57.585 56.400 0.070 0.000 0.801 84 E CB -0.522 29.266 29.700 0.147 0.000 0.750 84 E HN 0.561 nan 8.360 nan 0.000 0.452 85 A N 1.383 124.229 122.820 0.042 0.000 1.883 85 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 85 A C 2.336 179.906 177.584 -0.023 0.000 1.186 85 A CA 1.399 53.447 52.037 0.018 0.000 0.624 85 A CB -0.767 18.217 19.000 -0.028 0.000 0.822 85 A HN 0.181 nan 8.150 nan 0.000 0.444 86 I N -0.126 120.418 120.570 -0.043 0.000 2.163 86 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 86 I C 2.761 178.849 176.117 -0.048 0.000 1.085 86 I CA 1.634 62.913 61.300 -0.034 0.000 1.347 86 I CB -0.352 37.620 38.000 -0.046 0.000 1.044 86 I HN 0.259 nan 8.210 nan 0.000 0.408 87 S N 0.775 116.437 115.700 -0.063 0.000 2.359 87 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 87 S C 1.922 176.431 174.600 -0.151 0.000 1.035 87 S CA 1.288 59.435 58.200 -0.088 0.000 1.018 87 S CB -0.518 62.646 63.200 -0.060 0.000 0.876 87 S HN 0.289 nan 8.310 nan 0.000 0.448 88 L N 2.025 123.131 121.223 -0.195 0.000 2.042 88 L HA -0.118 4.221 4.340 -0.000 0.000 0.210 88 L C 2.263 179.032 176.870 -0.167 0.000 1.076 88 L CA 1.932 56.582 54.840 -0.316 0.000 0.749 88 L CB -1.552 40.284 42.059 -0.370 0.000 0.893 88 L HN 0.244 nan 8.230 nan 0.000 0.432 89 T N -0.753 113.791 114.554 -0.017 0.000 2.720 89 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 89 T C 1.791 176.510 174.700 0.031 0.000 1.037 89 T CA 1.392 63.551 62.100 0.098 0.000 1.144 89 T CB -0.196 68.718 68.868 0.077 0.000 0.864 89 T HN 0.374 nan 8.240 nan 0.000 0.444 90 Q N 1.045 120.813 119.800 -0.054 0.000 2.170 90 Q HA 0.016 4.355 4.340 -0.000 0.000 0.203 90 Q C 2.342 178.255 176.000 -0.145 0.000 0.976 90 Q CA 1.111 56.872 55.803 -0.069 0.000 0.858 90 Q CB -0.422 28.272 28.738 -0.073 0.000 0.907 90 Q HN 0.520 nan 8.270 nan 0.000 0.433 91 R N -0.593 119.719 120.500 -0.314 0.000 2.200 91 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 91 R C 1.175 177.151 176.300 -0.539 0.000 1.127 91 R CA 0.956 56.749 56.100 -0.512 0.000 0.989 91 R CB -0.076 29.705 30.300 -0.864 0.000 0.869 91 R HN 0.216 nan 8.270 nan 0.000 0.459 92 F N -0.079 119.849 119.950 -0.037 0.000 2.678 92 F HA 0.180 4.707 4.527 -0.000 0.000 0.305 92 F C 0.432 176.231 175.800 -0.002 0.000 1.090 92 F CA -0.818 57.173 58.000 -0.014 0.000 1.272 92 F CB -0.138 38.855 39.000 -0.011 0.000 1.060 92 F HN -0.231 nan 8.300 nan 0.000 0.576 93 N N 1.401 120.172 118.700 0.120 0.000 2.412 93 N HA 0.124 4.863 4.740 -0.000 0.000 0.258 93 N C 0.876 176.425 175.510 0.065 0.000 1.236 93 N CA 1.319 54.418 53.050 0.081 0.000 0.882 93 N CB -0.101 38.412 38.487 0.043 0.000 1.066 93 N HN 0.466 nan 8.380 nan 0.000 0.465 94 D N -0.624 119.814 120.400 0.063 0.000 2.882 94 D HA -0.244 4.396 4.640 -0.000 0.000 0.229 94 D C 1.137 177.474 176.300 0.062 0.000 1.167 94 D CA 1.527 55.558 54.000 0.052 0.000 0.759 94 D CB -2.016 38.804 40.800 0.034 0.000 1.088 94 D HN 0.570 nan 8.370 nan 0.000 0.425 95 S N -2.787 112.970 115.700 0.096 0.000 2.436 95 S HA 0.385 4.855 4.470 -0.000 0.000 0.228 95 S C 2.489 177.137 174.600 0.080 0.000 1.014 95 S CA 1.426 59.693 58.200 0.111 0.000 0.950 95 S CB 0.482 63.808 63.200 0.211 0.000 0.784 95 S HN 2.348 nan 8.310 nan 0.000 0.504 96 G N 1.547 110.386 108.800 0.065 0.000 2.211 96 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.201 96 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.201 96 G C 0.145 175.064 174.900 0.031 0.000 0.997 96 G CA -0.239 44.886 45.100 0.041 0.000 0.652 96 G HN 0.950 nan 8.290 nan 0.000 0.500 97 I N -0.024 120.568 120.570 0.037 0.000 2.993 97 I HA 0.487 4.657 4.170 -0.000 0.000 0.286 97 I C 1.836 177.973 176.117 0.033 0.000 1.215 97 I CA -0.153 61.153 61.300 0.010 0.000 1.393 97 I CB 0.984 38.961 38.000 -0.037 0.000 1.371 97 I HN 0.332 nan 8.210 nan 0.000 0.602 98 V N 1.002 120.941 119.914 0.042 0.000 3.590 98 V HA 0.639 4.759 4.120 -0.000 0.000 0.265 98 V C 0.784 177.022 176.094 0.239 0.000 1.239 98 V CA 0.676 63.035 62.300 0.098 0.000 1.117 98 V CB -1.001 30.821 31.823 -0.003 0.000 0.818 98 V HN 1.228 nan 8.190 nan 0.000 0.451 99 G N -1.682 107.218 108.800 0.166 0.000 2.349 99 G HA2 0.452 4.412 3.960 -0.000 0.000 0.294 99 G HA3 0.452 4.412 3.960 -0.000 0.000 0.294 99 G C -1.656 173.261 174.900 0.029 0.000 1.380 99 G CA 0.034 45.205 45.100 0.120 0.000 0.811 99 G HN 0.260 nan 8.290 nan 0.000 0.519 100 C N -0.471 118.818 119.300 -0.018 0.000 2.507 100 C HA 0.773 5.232 4.460 -0.000 0.000 0.319 100 C C -0.307 174.670 174.990 -0.022 0.000 1.208 100 C CA -0.625 58.381 59.018 -0.020 0.000 1.619 100 C CB 0.907 28.656 27.740 0.016 0.000 2.230 100 C HN 0.801 nan 8.230 nan 0.000 0.492 101 L N 2.644 123.870 121.223 0.005 0.000 2.280 101 L HA 0.646 4.985 4.340 -0.000 0.000 0.287 101 L C 0.075 177.032 176.870 0.144 0.000 1.023 101 L CA 0.611 55.466 54.840 0.025 0.000 0.819 101 L CB 1.178 43.218 42.059 -0.031 0.000 1.212 101 L HN 0.799 nan 8.230 nan 0.000 0.420 102 T N 4.809 119.485 114.554 0.204 0.000 2.864 102 T HA 0.409 4.759 4.350 -0.000 0.000 0.299 102 T C -0.904 174.094 174.700 0.496 0.000 1.011 102 T CA -0.351 61.960 62.100 0.352 0.000 0.975 102 T CB 0.847 69.930 68.868 0.357 0.000 0.962 102 T HN 0.451 nan 8.240 nan 0.000 0.448 103 V N 6.258 126.471 119.914 0.498 0.000 2.775 103 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 103 V C 0.954 177.320 176.094 0.454 0.000 1.062 103 V CA -0.108 62.423 62.300 0.385 0.000 1.063 103 V CB 1.260 33.209 31.823 0.211 0.000 0.994 103 V HN 1.113 nan 8.190 nan 0.000 0.483 104 T N 5.591 120.375 114.554 0.384 0.000 2.933 104 T HA 0.151 4.500 4.350 -0.000 0.000 0.306 104 T C -2.494 172.191 174.700 -0.026 0.000 1.045 104 T CA -0.859 61.386 62.100 0.241 0.000 1.143 104 T CB 0.329 69.293 68.868 0.161 0.000 1.003 104 T HN 0.631 nan 8.240 nan 0.000 0.540 105 P HA 0.049 nan 4.420 nan 0.000 0.261 105 P C -0.630 176.511 177.300 -0.265 0.000 1.165 105 P CA 0.174 62.988 63.100 -0.476 0.000 0.759 105 P CB -0.174 31.153 31.700 -0.623 0.000 0.772 106 Y N 2.230 122.519 120.300 -0.019 0.000 2.387 106 Y HA 0.451 5.001 4.550 -0.000 0.000 0.330 106 Y C 1.310 177.290 175.900 0.132 0.000 1.133 106 Y CA -1.207 56.916 58.100 0.040 0.000 1.152 106 Y CB 0.337 38.826 38.460 0.048 0.000 1.215 106 Y HN 0.518 nan 8.280 nan 0.000 0.466 107 Y N 1.501 121.873 120.300 0.120 0.000 2.865 107 Y HA -0.433 4.117 4.550 -0.000 0.000 0.480 107 Y C 1.207 177.108 175.900 0.002 0.000 1.252 107 Y CA 2.199 60.346 58.100 0.078 0.000 2.596 107 Y CB -1.588 36.960 38.460 0.147 0.000 0.917 107 Y HN 0.811 nan 8.280 nan 0.000 0.522 108 N N 1.457 120.080 118.700 -0.128 0.000 2.412 108 N HA 0.047 4.787 4.740 -0.000 0.000 0.184 108 N C 0.027 175.440 175.510 -0.163 0.000 1.101 108 N CA 1.062 53.985 53.050 -0.212 0.000 0.881 108 N CB -0.255 38.138 38.487 -0.157 0.000 0.969 108 N HN 0.548 nan 8.380 nan 0.000 0.459 109 R N 0.010 120.437 120.500 -0.122 0.000 3.209 109 R HA -0.082 4.258 4.340 -0.000 0.000 0.252 109 R C -2.072 174.178 176.300 -0.084 0.000 0.958 109 R CA 0.477 56.525 56.100 -0.088 0.000 0.651 109 R CB -2.300 27.949 30.300 -0.084 0.000 1.142 109 R HN 0.473 nan 8.270 nan 0.000 0.441 110 P HA 0.035 nan 4.420 nan 0.000 0.272 110 P C 0.469 177.743 177.300 -0.043 0.000 1.230 110 P CA -0.136 62.913 63.100 -0.084 0.000 0.788 110 P CB 0.613 32.236 31.700 -0.129 0.000 0.949 111 S N 0.987 116.673 115.700 -0.024 0.000 2.617 111 S HA 0.021 4.491 4.470 -0.000 0.000 0.259 111 S C 1.375 175.991 174.600 0.025 0.000 1.301 111 S CA -0.424 57.775 58.200 -0.001 0.000 0.984 111 S CB 0.272 63.472 63.200 0.002 0.000 0.954 111 S HN 0.393 nan 8.310 nan 0.000 0.572 112 Q N 0.458 120.281 119.800 0.038 0.000 2.096 112 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 112 Q C 2.072 178.135 176.000 0.105 0.000 0.982 112 Q CA 2.035 57.880 55.803 0.070 0.000 0.850 112 Q CB -0.786 27.981 28.738 0.048 0.000 0.901 112 Q HN 0.941 nan 8.270 nan 0.000 0.422 113 E N 0.289 120.534 120.200 0.075 0.000 2.077 113 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 113 E C 1.974 178.660 176.600 0.143 0.000 0.989 113 E CA 1.554 58.019 56.400 0.109 0.000 0.800 113 E CB -0.729 29.005 29.700 0.057 0.000 0.746 113 E HN 0.376 nan 8.360 nan 0.000 0.452 114 G N 0.693 109.538 108.800 0.075 0.000 2.440 114 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 114 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 114 G C 1.620 176.543 174.900 0.039 0.000 1.154 114 G CA 1.009 46.133 45.100 0.038 0.000 0.767 114 G HN 0.313 nan 8.290 nan 0.000 0.552 115 L N -1.030 120.230 121.223 0.061 0.000 2.046 115 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 115 L C 2.578 179.591 176.870 0.238 0.000 1.077 115 L CA 1.361 56.255 54.840 0.092 0.000 0.747 115 L CB -0.546 41.630 42.059 0.196 0.000 0.896 115 L HN 0.299 nan 8.230 nan 0.000 0.432 116 Y N 0.865 121.255 120.300 0.151 0.000 2.097 116 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 116 Y C 2.804 178.781 175.900 0.128 0.000 1.152 116 Y CA 1.685 59.880 58.100 0.157 0.000 1.136 116 Y CB -0.165 38.350 38.460 0.092 0.000 0.975 116 Y HN 0.163 nan 8.280 nan 0.000 0.498 117 Q N -0.891 118.943 119.800 0.057 0.000 2.119 117 Q HA -0.228 4.112 4.340 -0.000 0.000 0.201 117 Q C 2.157 178.115 176.000 -0.070 0.000 0.972 117 Q CA 1.904 57.680 55.803 -0.045 0.000 0.847 117 Q CB -0.834 27.941 28.738 0.061 0.000 0.903 117 Q HN 0.697 nan 8.270 nan 0.000 0.433 118 H N 0.160 119.129 119.070 -0.168 0.000 2.253 118 H HA -0.155 4.401 4.556 -0.000 0.000 0.296 118 H C 1.597 176.773 175.328 -0.252 0.000 1.074 118 H CA 2.081 57.962 56.048 -0.278 0.000 1.263 118 H CB -0.270 29.198 29.762 -0.489 0.000 1.363 118 H HN 0.121 nan 8.280 nan 0.000 0.489 119 F N 0.756 120.676 119.950 -0.049 0.000 2.234 119 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 119 F C 2.653 178.344 175.800 -0.181 0.000 1.087 119 F CA 1.287 59.218 58.000 -0.114 0.000 1.340 119 F CB -0.463 38.540 39.000 0.004 0.000 1.031 119 F HN 0.178 nan 8.300 nan 0.000 0.500 120 K N 0.567 120.899 120.400 -0.113 0.000 2.032 120 K HA -0.181 4.138 4.320 -0.000 0.000 0.209 120 K C 2.280 178.789 176.600 -0.150 0.000 1.048 120 K CA 1.358 57.511 56.287 -0.224 0.000 0.927 120 K CB -0.308 31.898 32.500 -0.491 0.000 0.712 120 K HN 0.195 nan 8.250 nan 0.000 0.441 121 A N 1.189 123.930 122.820 -0.131 0.000 1.898 121 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 121 A C 2.087 179.659 177.584 -0.021 0.000 1.181 121 A CA 1.423 53.424 52.037 -0.060 0.000 0.620 121 A CB -0.539 18.442 19.000 -0.032 0.000 0.819 121 A HN 0.343 nan 8.150 nan 0.000 0.442 122 I N -0.153 120.368 120.570 -0.082 0.000 2.163 122 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 122 I C 2.949 179.061 176.117 -0.009 0.000 1.085 122 I CA 1.224 62.500 61.300 -0.041 0.000 1.347 122 I CB -0.296 37.659 38.000 -0.075 0.000 1.044 122 I HN 0.352 nan 8.210 nan 0.000 0.408 123 A N 0.143 122.947 122.820 -0.027 0.000 1.969 123 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 123 A C 2.261 179.788 177.584 -0.095 0.000 1.169 123 A CA 1.748 53.763 52.037 -0.038 0.000 0.635 123 A CB -0.622 18.360 19.000 -0.030 0.000 0.810 123 A HN 0.346 nan 8.150 nan 0.000 0.445 124 E N -0.672 119.414 120.200 -0.189 0.000 2.118 124 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 124 E C 1.061 177.387 176.600 -0.456 0.000 0.992 124 E CA 1.309 57.486 56.400 -0.372 0.000 0.804 124 E CB -0.475 28.869 29.700 -0.592 0.000 0.741 124 E HN 0.824 nan 8.360 nan 0.000 0.458 125 H N -1.210 117.846 119.070 -0.023 0.000 2.488 125 H HA 0.421 4.977 4.556 -0.000 0.000 0.294 125 H C 0.188 175.510 175.328 -0.010 0.000 1.088 125 H CA 0.360 56.397 56.048 -0.019 0.000 1.086 125 H CB 0.375 30.120 29.762 -0.028 0.000 1.569 125 H HN 0.136 nan 8.280 nan 0.000 0.548 126 T N -0.713 113.864 114.554 0.038 0.000 2.840 126 T HA 0.131 4.481 4.350 -0.000 0.000 0.317 126 T C -0.180 174.529 174.700 0.014 0.000 1.401 126 T CA -0.593 61.530 62.100 0.038 0.000 1.028 126 T CB 1.649 70.546 68.868 0.048 0.000 1.317 126 T HN -0.012 nan 8.240 nan 0.000 0.495 127 D N 1.518 121.931 120.400 0.022 0.000 2.360 127 D HA 0.212 4.852 4.640 -0.000 0.000 0.210 127 D C 0.676 176.987 176.300 0.019 0.000 1.047 127 D CA 0.212 54.222 54.000 0.016 0.000 0.854 127 D CB 0.254 41.067 40.800 0.020 0.000 0.936 127 D HN 0.421 nan 8.370 nan 0.000 0.514 128 L N 2.169 123.409 121.223 0.028 0.000 2.453 128 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 128 L C -2.074 174.794 176.870 -0.004 0.000 1.182 128 L CA -1.505 53.353 54.840 0.030 0.000 0.858 128 L CB 0.185 42.273 42.059 0.048 0.000 1.120 128 L HN -0.313 nan 8.230 nan 0.000 0.474 129 P HA -0.029 nan 4.420 nan 0.000 0.264 129 P C -1.138 176.064 177.300 -0.163 0.000 1.183 129 P CA 0.084 63.106 63.100 -0.130 0.000 0.763 129 P CB 0.429 32.000 31.700 -0.214 0.000 0.807 130 Q N 2.751 122.444 119.800 -0.178 0.000 2.331 130 Q HA 0.461 4.801 4.340 -0.000 0.000 0.267 130 Q C -0.310 175.551 176.000 -0.231 0.000 1.006 130 Q CA -0.418 55.299 55.803 -0.143 0.000 0.818 130 Q CB 1.847 30.548 28.738 -0.062 0.000 1.276 130 Q HN 0.455 nan 8.270 nan 0.000 0.450 131 I N 3.533 123.972 120.570 -0.218 0.000 2.330 131 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 131 I C 0.170 176.200 176.117 -0.145 0.000 1.001 131 I CA -0.562 60.596 61.300 -0.237 0.000 1.193 131 I CB 0.896 38.754 38.000 -0.238 0.000 1.345 131 I HN 0.309 nan 8.210 nan 0.000 0.461 132 L N 6.051 127.159 121.223 -0.192 0.000 2.467 132 L HA 0.155 4.495 4.340 -0.000 0.000 0.270 132 L C -0.707 176.176 176.870 0.021 0.000 1.205 132 L CA -0.048 54.645 54.840 -0.246 0.000 0.828 132 L CB 0.153 42.002 42.059 -0.351 0.000 1.101 132 L HN 0.481 nan 8.230 nan 0.000 0.479 133 Y N 2.689 122.956 120.300 -0.056 0.000 2.322 133 Y HA 0.380 4.930 4.550 -0.000 0.000 0.324 133 Y C -0.974 174.982 175.900 0.094 0.000 1.027 133 Y CA -1.795 56.326 58.100 0.034 0.000 1.179 133 Y CB 1.306 39.807 38.460 0.067 0.000 1.136 133 Y HN 0.556 nan 8.280 nan 0.000 0.449 134 N N 4.171 122.973 118.700 0.171 0.000 2.417 134 N HA 0.548 5.287 4.740 -0.000 0.000 0.274 134 N C -1.840 173.651 175.510 -0.031 0.000 0.987 134 N CA -0.264 52.805 53.050 0.030 0.000 0.912 134 N CB 1.668 40.210 38.487 0.093 0.000 1.177 134 N HN 0.444 nan 8.380 nan 0.000 0.490 135 V N 6.823 126.650 119.914 -0.145 0.000 2.811 135 V HA 0.380 4.500 4.120 -0.000 0.000 0.266 135 V C -2.125 173.933 176.094 -0.060 0.000 0.872 135 V CA -1.349 60.888 62.300 -0.105 0.000 0.992 135 V CB 1.417 33.127 31.823 -0.190 0.000 1.016 135 V HN 0.626 nan 8.190 nan 0.000 0.496 136 P HA -0.096 nan 4.420 nan 0.000 0.217 136 P C 1.730 179.033 177.300 0.005 0.000 1.148 136 P CA 1.533 64.633 63.100 0.000 0.000 0.828 136 P CB 0.317 32.024 31.700 0.011 0.000 0.783 137 S N -1.112 114.588 115.700 -0.001 0.000 2.447 137 S HA -0.051 4.418 4.470 -0.000 0.000 0.233 137 S C 1.887 176.494 174.600 0.011 0.000 1.006 137 S CA 1.241 59.443 58.200 0.004 0.000 0.957 137 S CB -0.609 62.587 63.200 -0.006 0.000 0.773 137 S HN 0.172 nan 8.310 nan 0.000 0.507 138 A N 0.980 123.803 122.820 0.004 0.000 2.014 138 A HA 0.071 4.391 4.320 -0.000 0.000 0.210 138 A C 2.227 179.834 177.584 0.037 0.000 1.188 138 A CA 1.250 53.293 52.037 0.009 0.000 0.731 138 A CB -0.522 18.471 19.000 -0.011 0.000 0.858 138 A HN 0.558 nan 8.150 nan 0.000 0.464 139 T N -5.189 109.392 114.554 0.046 0.000 3.023 139 T HA 0.394 4.744 4.350 -0.000 0.000 0.249 139 T C 1.495 176.257 174.700 0.103 0.000 1.050 139 T CA 1.220 63.385 62.100 0.109 0.000 1.088 139 T CB 0.109 69.022 68.868 0.076 0.000 0.946 139 T HN 1.613 nan 8.240 nan 0.000 0.480 140 G N 1.189 110.025 108.800 0.061 0.000 2.148 140 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 140 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 140 G C 0.318 175.230 174.900 0.019 0.000 0.981 140 G CA 0.337 45.462 45.100 0.042 0.000 0.670 140 G HN 1.559 nan 8.290 nan 0.000 0.528 141 C N -1.499 117.812 119.300 0.020 0.000 3.241 141 C HA 0.845 5.305 4.460 -0.000 0.000 0.312 141 C C -1.067 173.937 174.990 0.023 0.000 1.350 141 C CA -0.771 58.255 59.018 0.013 0.000 1.415 141 C CB 2.326 30.065 27.740 -0.001 0.000 1.770 141 C HN 0.428 nan 8.230 nan 0.000 0.466 142 D N 1.842 122.260 120.400 0.030 0.000 2.473 142 D HA 0.390 5.030 4.640 -0.000 0.000 0.253 142 D C -0.941 175.394 176.300 0.059 0.000 1.233 142 D CA -0.163 53.861 54.000 0.040 0.000 0.908 142 D CB 1.499 42.318 40.800 0.031 0.000 1.170 142 D HN 0.746 nan 8.370 nan 0.000 0.558 143 L N 5.250 126.524 121.223 0.084 0.000 2.515 143 L HA 0.282 4.621 4.340 -0.000 0.000 0.281 143 L C -0.760 176.161 176.870 0.085 0.000 1.131 143 L CA 0.153 55.060 54.840 0.111 0.000 0.905 143 L CB -0.213 41.936 42.059 0.151 0.000 1.246 143 L HN 0.377 nan 8.230 nan 0.000 0.463 144 L N 7.393 128.658 121.223 0.069 0.000 2.418 144 L HA 0.306 4.646 4.340 -0.000 0.000 0.265 144 L C -1.095 175.801 176.870 0.043 0.000 1.143 144 L CA -1.673 53.196 54.840 0.049 0.000 0.809 144 L CB 0.175 42.253 42.059 0.033 0.000 1.124 144 L HN 0.423 nan 8.230 nan 0.000 0.456 145 P HA -0.244 nan 4.420 nan 0.000 0.216 145 P C 1.318 178.613 177.300 -0.007 0.000 1.154 145 P CA 1.247 64.354 63.100 0.012 0.000 0.865 145 P CB 0.197 31.899 31.700 0.003 0.000 0.789 146 E N -0.991 119.205 120.200 -0.007 0.000 2.097 146 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 146 E C 1.419 178.010 176.600 -0.015 0.000 1.000 146 E CA 1.929 58.317 56.400 -0.021 0.000 0.804 146 E CB -0.389 29.299 29.700 -0.020 0.000 0.740 146 E HN 0.178 nan 8.360 nan 0.000 0.454 147 T N 0.193 114.759 114.554 0.019 0.000 2.896 147 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 147 T C 1.937 176.686 174.700 0.081 0.000 1.050 147 T CA 0.944 63.083 62.100 0.065 0.000 1.140 147 T CB -0.042 68.894 68.868 0.113 0.000 0.877 147 T HN 0.026 nan 8.240 nan 0.000 0.457 148 V N 1.795 121.735 119.914 0.043 0.000 2.332 148 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 148 V C 2.892 178.920 176.094 -0.109 0.000 1.055 148 V CA 2.032 64.333 62.300 0.001 0.000 1.038 148 V CB -1.430 30.402 31.823 0.014 0.000 0.651 148 V HN 0.587 nan 8.190 nan 0.000 0.450 149 G N -0.317 108.416 108.800 -0.112 0.000 2.440 149 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 149 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 149 G C 1.749 176.591 174.900 -0.096 0.000 1.154 149 G CA 0.665 45.674 45.100 -0.151 0.000 0.767 149 G HN 0.395 nan 8.290 nan 0.000 0.552 150 R N -0.256 120.227 120.500 -0.028 0.000 2.073 150 R HA 0.058 4.398 4.340 -0.000 0.000 0.234 150 R C 2.672 179.071 176.300 0.166 0.000 1.134 150 R CA 0.933 57.053 56.100 0.033 0.000 0.952 150 R CB -0.609 29.671 30.300 -0.034 0.000 0.850 150 R HN 0.360 nan 8.270 nan 0.000 0.433 151 L N 0.203 121.536 121.223 0.183 0.000 2.141 151 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 151 L C 2.552 179.458 176.870 0.060 0.000 1.094 151 L CA 0.916 55.852 54.840 0.160 0.000 0.763 151 L CB -0.474 41.667 42.059 0.136 0.000 0.908 151 L HN 0.198 nan 8.230 nan 0.000 0.437 152 A N -0.095 122.680 122.820 -0.075 0.000 2.125 152 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 152 A C 2.191 179.751 177.584 -0.042 0.000 1.156 152 A CA 1.266 53.200 52.037 -0.172 0.000 0.671 152 A CB -0.312 18.227 19.000 -0.770 0.000 0.794 152 A HN 0.350 nan 8.150 nan 0.000 0.459 153 K N -0.297 120.095 120.400 -0.014 0.000 2.365 153 K HA 0.075 4.395 4.320 -0.000 0.000 0.199 153 K C -0.050 176.573 176.600 0.037 0.000 1.045 153 K CA 0.179 56.475 56.287 0.014 0.000 0.962 153 K CB -0.064 32.448 32.500 0.021 0.000 0.759 153 K HN 0.308 nan 8.250 nan 0.000 0.469 154 V N 2.240 122.183 119.914 0.049 0.000 2.521 154 V HA -0.092 4.028 4.120 -0.000 0.000 0.286 154 V C 1.510 177.622 176.094 0.031 0.000 1.034 154 V CA 0.125 62.445 62.300 0.032 0.000 1.045 154 V CB 1.247 33.079 31.823 0.015 0.000 0.974 154 V HN 0.144 nan 8.190 nan 0.000 0.480 155 K N 4.847 125.256 120.400 0.016 0.000 2.034 155 K HA -0.181 4.138 4.320 -0.000 0.000 0.214 155 K C 1.399 178.007 176.600 0.012 0.000 1.051 155 K CA 2.243 58.539 56.287 0.015 0.000 0.931 155 K CB -0.541 31.962 32.500 0.004 0.000 0.715 155 K HN 1.012 nan 8.250 nan 0.000 0.446 156 N N 0.160 118.858 118.700 -0.004 0.000 2.268 156 N HA 0.084 4.824 4.740 -0.000 0.000 0.204 156 N C 0.072 175.559 175.510 -0.039 0.000 1.124 156 N CA 0.020 53.055 53.050 -0.024 0.000 0.838 156 N CB -0.346 38.126 38.487 -0.025 0.000 0.994 156 N HN 0.451 nan 8.380 nan 0.000 0.489 157 I N 1.764 122.335 120.570 0.002 0.000 2.291 157 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 157 I C 0.943 177.102 176.117 0.070 0.000 1.050 157 I CA -0.593 60.717 61.300 0.017 0.000 1.245 157 I CB 0.806 38.847 38.000 0.068 0.000 1.405 157 I HN 0.036 nan 8.210 nan 0.000 0.478 158 I N 2.412 122.881 120.570 -0.168 0.000 4.139 158 I HA 0.633 4.803 4.170 -0.000 0.000 0.335 158 I C 0.670 176.250 176.117 -0.896 0.000 1.327 158 I CA -0.093 61.008 61.300 -0.332 0.000 1.112 158 I CB 0.589 38.364 38.000 -0.374 0.000 1.058 158 I HN 0.482 nan 8.210 nan 0.000 0.396 159 G N 0.864 108.988 108.800 -1.128 0.000 2.430 159 G HA2 0.587 4.547 3.960 -0.000 0.000 0.300 159 G HA3 0.587 4.547 3.960 -0.000 0.000 0.300 159 G C -2.192 172.303 174.900 -0.674 0.000 1.330 159 G CA -0.520 43.756 45.100 -1.373 0.000 0.813 159 G HN 0.168 nan 8.290 nan 0.000 0.487 160 I N -0.201 120.165 120.570 -0.340 0.000 2.656 160 I HA 0.594 4.763 4.170 -0.000 0.000 0.292 160 I C -0.759 175.362 176.117 0.007 0.000 1.144 160 I CA -0.980 60.297 61.300 -0.038 0.000 1.038 160 I CB 2.107 40.213 38.000 0.176 0.000 1.244 160 I HN 0.472 nan 8.210 nan 0.000 0.420 161 K N 6.500 126.906 120.400 0.010 0.000 2.263 161 K HA 0.239 4.559 4.320 -0.000 0.000 0.282 161 K C -0.700 175.966 176.600 0.110 0.000 1.089 161 K CA -0.352 55.926 56.287 -0.015 0.000 0.907 161 K CB 0.684 33.093 32.500 -0.152 0.000 1.148 161 K HN 0.424 nan 8.250 nan 0.000 0.470 162 E N 3.652 123.881 120.200 0.049 0.000 2.035 162 E HA 0.224 4.574 4.350 -0.000 0.000 0.271 162 E C -0.644 175.976 176.600 0.034 0.000 0.953 162 E CA -0.168 56.308 56.400 0.127 0.000 0.777 162 E CB 1.518 31.402 29.700 0.306 0.000 1.104 162 E HN 0.715 nan 8.360 nan 0.000 0.408 163 A N 3.041 125.921 122.820 0.100 0.000 2.500 163 A HA 0.037 4.357 4.320 -0.000 0.000 0.267 163 A C 1.605 179.207 177.584 0.029 0.000 1.290 163 A CA 0.399 52.470 52.037 0.057 0.000 0.928 163 A CB -0.236 18.873 19.000 0.182 0.000 1.066 163 A HN 0.547 nan 8.150 nan 0.000 0.516 164 T N -3.516 111.068 114.554 0.049 0.000 2.833 164 T HA 0.159 4.509 4.350 -0.000 0.000 0.269 164 T C 1.749 176.457 174.700 0.014 0.000 1.054 164 T CA 1.429 63.548 62.100 0.033 0.000 1.135 164 T CB -0.520 68.379 68.868 0.052 0.000 0.869 164 T HN 1.634 nan 8.240 nan 0.000 0.466 165 G N 1.608 110.423 108.800 0.025 0.000 2.162 165 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.260 165 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.260 165 G C 0.038 174.964 174.900 0.044 0.000 0.976 165 G CA 0.144 45.255 45.100 0.019 0.000 0.655 165 G HN 0.823 nan 8.290 nan 0.000 0.533 166 N N 0.625 119.361 118.700 0.060 0.000 2.469 166 N HA 0.434 5.174 4.740 -0.000 0.000 0.239 166 N C 1.566 177.116 175.510 0.066 0.000 1.053 166 N CA -0.468 52.612 53.050 0.049 0.000 0.937 166 N CB 0.441 38.951 38.487 0.037 0.000 1.163 166 N HN 0.217 nan 8.380 nan 0.000 0.509 167 L N 1.863 123.114 121.223 0.046 0.000 2.376 167 L HA -0.098 4.241 4.340 -0.000 0.000 0.219 167 L C 2.154 179.000 176.870 -0.040 0.000 1.133 167 L CA 1.074 55.927 54.840 0.022 0.000 0.816 167 L CB -0.488 41.573 42.059 0.005 0.000 0.933 167 L HN 0.593 nan 8.230 nan 0.000 0.449 168 T N -3.311 111.229 114.554 -0.023 0.000 2.929 168 T HA -0.166 4.184 4.350 -0.000 0.000 0.271 168 T C 1.995 176.671 174.700 -0.039 0.000 1.085 168 T CA 0.527 62.606 62.100 -0.036 0.000 1.125 168 T CB -0.225 68.630 68.868 -0.021 0.000 0.874 168 T HN 0.190 nan 8.240 nan 0.000 0.494 169 R N 0.914 121.405 120.500 -0.014 0.000 2.152 169 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 169 R C 2.494 178.763 176.300 -0.052 0.000 1.117 169 R CA 0.776 56.877 56.100 0.002 0.000 0.981 169 R CB -1.338 29.005 30.300 0.073 0.000 0.870 169 R HN 0.439 nan 8.270 nan 0.000 0.451 170 V N 2.105 121.916 119.914 -0.173 0.000 2.233 170 V HA -0.261 3.858 4.120 -0.000 0.000 0.247 170 V C 1.955 177.942 176.094 -0.178 0.000 1.050 170 V CA 1.952 64.057 62.300 -0.325 0.000 1.010 170 V CB -0.442 31.032 31.823 -0.581 0.000 0.637 170 V HN 0.353 nan 8.190 nan 0.000 0.444 171 N N -0.693 117.922 118.700 -0.141 0.000 2.416 171 N HA -0.072 4.667 4.740 -0.000 0.000 0.177 171 N C 1.926 177.401 175.510 -0.058 0.000 1.036 171 N CA 0.622 53.617 53.050 -0.093 0.000 0.901 171 N CB -0.003 38.431 38.487 -0.089 0.000 0.976 171 N HN 0.605 nan 8.380 nan 0.000 0.444 172 Q N 0.697 120.467 119.800 -0.050 0.000 2.084 172 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 172 Q C 1.985 177.968 176.000 -0.028 0.000 0.978 172 Q CA 1.085 56.868 55.803 -0.032 0.000 0.844 172 Q CB 0.036 28.761 28.738 -0.021 0.000 0.898 172 Q HN 0.385 nan 8.270 nan 0.000 0.426 173 I N 0.415 120.974 120.570 -0.019 0.000 2.233 173 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 173 I C 2.465 178.570 176.117 -0.021 0.000 1.093 173 I CA 0.894 62.188 61.300 -0.010 0.000 1.380 173 I CB -0.224 37.808 38.000 0.054 0.000 1.067 173 I HN 0.116 nan 8.210 nan 0.000 0.413 174 K N 1.655 122.051 120.400 -0.006 0.000 2.103 174 K HA -0.252 4.067 4.320 -0.000 0.000 0.207 174 K C 1.970 178.563 176.600 -0.011 0.000 1.048 174 K CA 2.050 58.344 56.287 0.012 0.000 0.930 174 K CB -0.105 32.392 32.500 -0.006 0.000 0.716 174 K HN 0.507 nan 8.250 nan 0.000 0.444 175 E N 0.258 120.442 120.200 -0.028 0.000 2.338 175 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 175 E C 1.457 178.032 176.600 -0.042 0.000 1.007 175 E CA 0.761 57.143 56.400 -0.030 0.000 0.849 175 E CB -0.045 29.637 29.700 -0.030 0.000 0.774 175 E HN 0.379 nan 8.360 nan 0.000 0.506 176 L N 1.229 122.414 121.223 -0.062 0.000 2.640 176 L HA 0.234 4.574 4.340 -0.000 0.000 0.230 176 L C 0.465 177.257 176.870 -0.130 0.000 1.123 176 L CA -0.438 54.351 54.840 -0.085 0.000 0.900 176 L CB 1.014 43.020 42.059 -0.089 0.000 1.146 176 L HN 0.109 nan 8.230 nan 0.000 0.484 177 V N -4.544 115.286 119.914 -0.140 0.000 3.126 177 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 177 V C 0.237 176.286 176.094 -0.074 0.000 1.138 177 V CA -0.851 61.324 62.300 -0.209 0.000 1.034 177 V CB 1.623 33.160 31.823 -0.476 0.000 1.075 177 V HN 0.118 nan 8.190 nan 0.000 0.442 178 S N 0.011 115.687 115.700 -0.040 0.000 2.600 178 S HA 0.134 4.604 4.470 -0.000 0.000 0.265 178 S C 0.656 175.307 174.600 0.085 0.000 1.325 178 S CA 0.473 58.689 58.200 0.028 0.000 1.002 178 S CB 0.896 64.117 63.200 0.036 0.000 0.921 178 S HN 0.838 nan 8.310 nan 0.000 0.554 179 D N 0.440 120.883 120.400 0.072 0.000 2.309 179 D HA -0.071 4.569 4.640 -0.000 0.000 0.212 179 D C 1.181 177.530 176.300 0.081 0.000 0.968 179 D CA 1.262 55.316 54.000 0.090 0.000 0.882 179 D CB -0.626 40.214 40.800 0.066 0.000 0.918 179 D HN 0.900 nan 8.370 nan 0.000 0.503 180 D N -0.899 119.543 120.400 0.071 0.000 2.349 180 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 180 D C 0.340 176.663 176.300 0.037 0.000 1.016 180 D CA -0.410 53.608 54.000 0.030 0.000 0.870 180 D CB -0.795 40.023 40.800 0.029 0.000 0.917 180 D HN 0.341 nan 8.370 nan 0.000 0.524 181 F N 1.590 121.508 119.950 -0.054 0.000 2.504 181 F HA 0.248 4.775 4.527 -0.000 0.000 0.369 181 F C 0.010 175.772 175.800 -0.065 0.000 1.082 181 F CA -0.640 57.330 58.000 -0.049 0.000 1.216 181 F CB 0.867 39.862 39.000 -0.008 0.000 1.108 181 F HN -0.297 nan 8.300 nan 0.000 0.554 182 V N 7.307 126.955 119.914 -0.444 0.000 2.461 182 V HA 0.181 4.301 4.120 -0.000 0.000 0.275 182 V C -0.319 175.753 176.094 -0.038 0.000 1.047 182 V CA -0.714 61.426 62.300 -0.268 0.000 0.955 182 V CB 0.973 32.643 31.823 -0.254 0.000 0.988 182 V HN 0.379 nan 8.190 nan 0.000 0.471 183 L N 6.958 128.443 121.223 0.435 0.000 2.280 183 L HA 0.577 4.917 4.340 -0.000 0.000 0.287 183 L C -0.284 176.870 176.870 0.473 0.000 1.023 183 L CA -0.139 54.958 54.840 0.428 0.000 0.819 183 L CB 0.979 43.258 42.059 0.367 0.000 1.212 183 L HN 0.469 nan 8.230 nan 0.000 0.420 184 L N 1.543 122.924 121.223 0.263 0.000 2.362 184 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 184 L C 0.514 177.110 176.870 -0.457 0.000 0.998 184 L CA -0.521 54.323 54.840 0.007 0.000 0.820 184 L CB 2.116 44.151 42.059 -0.038 0.000 1.270 184 L HN 0.546 nan 8.230 nan 0.000 0.415 185 S N 1.122 116.271 115.700 -0.918 0.000 2.549 185 S HA 0.336 4.806 4.470 -0.000 0.000 0.279 185 S C 0.851 175.158 174.600 -0.489 0.000 1.321 185 S CA -0.007 57.494 58.200 -1.165 0.000 1.054 185 S CB 0.956 63.579 63.200 -0.961 0.000 0.899 185 S HN 0.814 nan 8.310 nan 0.000 0.497 186 G N 2.572 111.164 108.800 -0.347 0.000 3.690 186 G HA2 0.246 4.206 3.960 -0.000 0.000 0.283 186 G HA3 0.246 4.206 3.960 -0.000 0.000 0.283 186 G C -0.510 174.310 174.900 -0.133 0.000 1.057 186 G CA -0.350 44.646 45.100 -0.173 0.000 0.821 186 G HN 0.707 nan 8.290 nan 0.000 0.526 187 D N -0.420 119.862 120.400 -0.196 0.000 2.389 187 D HA 0.225 4.865 4.640 -0.000 0.000 0.256 187 D C 0.699 176.881 176.300 -0.196 0.000 1.239 187 D CA -0.528 53.363 54.000 -0.182 0.000 0.925 187 D CB 1.039 41.747 40.800 -0.152 0.000 1.145 187 D HN -0.147 nan 8.370 nan 0.000 0.542 188 D N 2.531 122.830 120.400 -0.168 0.000 2.133 188 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 188 D C 1.805 177.788 176.300 -0.528 0.000 0.997 188 D CA 1.294 55.120 54.000 -0.290 0.000 0.840 188 D CB 0.177 40.937 40.800 -0.067 0.000 0.947 188 D HN 0.562 nan 8.370 nan 0.000 0.452 189 A N 0.668 123.334 122.820 -0.258 0.000 2.019 189 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 189 A C 2.121 179.651 177.584 -0.091 0.000 1.164 189 A CA 1.946 53.910 52.037 -0.121 0.000 0.644 189 A CB -0.165 18.840 19.000 0.008 0.000 0.805 189 A HN 0.308 nan 8.150 nan 0.000 0.449 190 S N -1.839 113.801 115.700 -0.100 0.000 2.578 190 S HA 0.547 5.017 4.470 -0.000 0.000 0.231 190 S C 1.531 176.128 174.600 -0.006 0.000 0.994 190 S CA 0.581 58.764 58.200 -0.029 0.000 0.956 190 S CB 0.203 63.406 63.200 0.004 0.000 0.870 190 S HN 0.674 nan 8.310 nan 0.000 0.494 191 A N 1.972 124.738 122.820 -0.090 0.000 1.930 191 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 191 A C 2.051 179.671 177.584 0.060 0.000 1.175 191 A CA 1.357 53.355 52.037 -0.065 0.000 0.627 191 A CB -0.700 18.207 19.000 -0.156 0.000 0.815 191 A HN 0.528 nan 8.150 nan 0.000 0.443 192 L N 0.226 121.478 121.223 0.048 0.000 2.027 192 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 192 L C 1.602 178.516 176.870 0.073 0.000 1.074 192 L CA 2.444 57.343 54.840 0.099 0.000 0.745 192 L CB -0.780 41.349 42.059 0.116 0.000 0.898 192 L HN 0.327 nan 8.230 nan 0.000 0.433 193 D N -0.769 119.658 120.400 0.045 0.000 2.133 193 D HA -0.277 4.363 4.640 -0.000 0.000 0.195 193 D C 2.050 178.358 176.300 0.014 0.000 0.997 193 D CA 1.672 55.669 54.000 -0.005 0.000 0.840 193 D CB -0.428 40.376 40.800 0.007 0.000 0.947 193 D HN 0.410 nan 8.370 nan 0.000 0.452 194 F N 0.897 120.807 119.950 -0.067 0.000 2.095 194 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 194 F C 2.404 178.163 175.800 -0.069 0.000 1.104 194 F CA 1.351 59.315 58.000 -0.060 0.000 1.232 194 F CB -0.210 38.766 39.000 -0.041 0.000 0.987 194 F HN -0.137 nan 8.300 nan 0.000 0.475 195 M N -0.406 119.339 119.600 0.242 0.000 2.132 195 M HA -0.241 4.239 4.480 -0.000 0.000 0.263 195 M C 2.334 178.641 176.300 0.010 0.000 1.065 195 M CA 1.868 57.255 55.300 0.146 0.000 1.122 195 M CB -0.646 32.078 32.600 0.207 0.000 1.365 195 M HN 0.266 nan 8.290 nan 0.000 0.411 196 Q N 0.911 120.620 119.800 -0.153 0.000 2.170 196 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 196 Q C 1.734 177.487 176.000 -0.411 0.000 0.976 196 Q CA 1.182 56.602 55.803 -0.639 0.000 0.858 196 Q CB -0.051 28.165 28.738 -0.870 0.000 0.907 196 Q HN 0.526 nan 8.270 nan 0.000 0.433 197 L N -1.512 119.544 121.223 -0.278 0.000 2.478 197 L HA 0.096 4.436 4.340 -0.000 0.000 0.223 197 L C 1.274 178.004 176.870 -0.235 0.000 1.140 197 L CA 0.738 55.428 54.840 -0.249 0.000 0.842 197 L CB 0.251 42.154 42.059 -0.260 0.000 0.953 197 L HN 0.555 nan 8.230 nan 0.000 0.452 198 G N -1.361 107.300 108.800 -0.231 0.000 2.613 198 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.199 198 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.199 198 G C 0.560 175.225 174.900 -0.392 0.000 0.991 198 G CA -0.408 44.547 45.100 -0.240 0.000 0.756 198 G HN 0.393 nan 8.290 nan 0.000 0.515 199 G N -0.658 107.934 108.800 -0.346 0.000 2.544 199 G HA2 0.446 4.405 3.960 -0.000 0.000 0.242 199 G HA3 0.446 4.405 3.960 -0.000 0.000 0.242 199 G C 0.331 175.135 174.900 -0.160 0.000 1.247 199 G CA 0.216 45.210 45.100 -0.177 0.000 0.840 199 G HN 0.419 nan 8.290 nan 0.000 0.578 200 H N -0.274 118.920 119.070 0.206 0.000 2.622 200 H HA 0.398 4.954 4.556 -0.000 0.000 0.269 200 H C 1.311 176.707 175.328 0.113 0.000 0.977 200 H CA 0.714 56.841 56.048 0.132 0.000 1.179 200 H CB 0.975 30.797 29.762 0.099 0.000 1.458 200 H HN 0.858 nan 8.280 nan 0.000 0.531 201 G N -0.531 108.395 108.800 0.209 0.000 2.323 201 G HA2 0.317 4.277 3.960 -0.000 0.000 0.291 201 G HA3 0.317 4.277 3.960 -0.000 0.000 0.291 201 G C -1.954 172.968 174.900 0.036 0.000 1.278 201 G CA -0.081 45.088 45.100 0.115 0.000 0.860 201 G HN 0.132 nan 8.290 nan 0.000 0.504 202 V N 0.005 119.909 119.914 -0.015 0.000 2.851 202 V HA 0.676 4.796 4.120 -0.000 0.000 0.307 202 V C -1.053 174.993 176.094 -0.079 0.000 1.129 202 V CA -0.872 61.371 62.300 -0.094 0.000 0.932 202 V CB 1.634 33.406 31.823 -0.085 0.000 1.024 202 V HN 0.758 nan 8.190 nan 0.000 0.426 203 I N 5.772 126.269 120.570 -0.121 0.000 2.291 203 I HA 0.414 4.583 4.170 -0.000 0.000 0.290 203 I C 0.292 176.356 176.117 -0.088 0.000 1.050 203 I CA 0.248 61.480 61.300 -0.113 0.000 1.245 203 I CB 1.419 39.319 38.000 -0.166 0.000 1.405 203 I HN 0.642 nan 8.210 nan 0.000 0.478 204 S N 4.597 120.273 115.700 -0.041 0.000 2.501 204 S HA 0.433 4.903 4.470 -0.000 0.000 0.301 204 S C 0.727 175.358 174.600 0.053 0.000 1.096 204 S CA -0.696 57.514 58.200 0.016 0.000 1.063 204 S CB 1.887 65.111 63.200 0.041 0.000 1.042 204 S HN 0.356 nan 8.310 nan 0.000 0.494 205 V N 4.295 124.277 119.914 0.114 0.000 2.446 205 V HA -0.040 4.080 4.120 -0.000 0.000 0.244 205 V C 2.506 178.666 176.094 0.109 0.000 1.039 205 V CA 1.970 64.332 62.300 0.104 0.000 1.045 205 V CB -1.090 30.809 31.823 0.126 0.000 0.681 205 V HN 0.950 nan 8.190 nan 0.000 0.459 206 T N 1.100 115.758 114.554 0.173 0.000 2.737 206 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 206 T C 1.984 176.785 174.700 0.167 0.000 1.040 206 T CA 1.656 63.868 62.100 0.187 0.000 1.142 206 T CB -0.452 68.615 68.868 0.331 0.000 0.861 206 T HN 0.550 nan 8.240 nan 0.000 0.456 207 A N 2.005 124.926 122.820 0.168 0.000 2.131 207 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 207 A C 2.197 179.970 177.584 0.316 0.000 1.158 207 A CA 1.117 53.272 52.037 0.196 0.000 0.665 207 A CB -0.576 18.507 19.000 0.139 0.000 0.795 207 A HN 0.467 nan 8.150 nan 0.000 0.460 208 N N -0.128 118.721 118.700 0.249 0.000 2.205 208 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 208 N C 1.474 177.125 175.510 0.236 0.000 1.015 208 N CA 2.123 55.347 53.050 0.290 0.000 0.862 208 N CB 0.035 38.604 38.487 0.137 0.000 0.986 208 N HN 0.616 nan 8.380 nan 0.000 0.429 209 V N -4.404 115.611 119.914 0.168 0.000 3.502 209 V HA 0.581 4.701 4.120 -0.000 0.000 0.288 209 V C 0.604 176.789 176.094 0.152 0.000 1.461 209 V CA 0.116 62.463 62.300 0.079 0.000 1.029 209 V CB 0.558 32.384 31.823 0.005 0.000 0.843 209 V HN 0.064 nan 8.190 nan 0.000 0.438 210 A N 0.208 123.141 122.820 0.189 0.000 3.129 210 A HA 0.883 5.203 4.320 -0.000 0.000 0.282 210 A C 1.378 179.044 177.584 0.136 0.000 0.948 210 A CA 0.466 52.593 52.037 0.150 0.000 1.027 210 A CB 0.377 19.434 19.000 0.095 0.000 1.123 210 A HN 0.737 nan 8.150 nan 0.000 0.485 211 A N 0.690 123.595 122.820 0.140 0.000 1.902 211 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 211 A C 2.114 179.671 177.584 -0.044 0.000 1.181 211 A CA 1.786 53.825 52.037 0.004 0.000 0.623 211 A CB -0.367 18.425 19.000 -0.345 0.000 0.818 211 A HN 0.651 nan 8.150 nan 0.000 0.443 212 R N -0.517 119.938 120.500 -0.074 0.000 2.066 212 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 212 R C 1.548 177.848 176.300 -0.000 0.000 1.131 212 R CA 1.798 57.867 56.100 -0.052 0.000 0.955 212 R CB -0.375 29.895 30.300 -0.050 0.000 0.851 212 R HN 0.402 nan 8.270 nan 0.000 0.432 213 D N 0.144 120.559 120.400 0.026 0.000 2.123 213 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 213 D C 1.929 178.266 176.300 0.061 0.000 0.992 213 D CA 1.216 55.242 54.000 0.043 0.000 0.833 213 D CB -0.055 40.775 40.800 0.051 0.000 0.954 213 D HN 0.229 nan 8.370 nan 0.000 0.455 214 M N 0.401 120.045 119.600 0.074 0.000 2.117 214 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 214 M C 2.308 178.646 176.300 0.064 0.000 1.065 214 M CA 0.843 56.198 55.300 0.092 0.000 1.114 214 M CB -1.053 31.613 32.600 0.110 0.000 1.361 214 M HN -0.036 nan 8.290 nan 0.000 0.408 215 A N -0.372 122.471 122.820 0.039 0.000 1.877 215 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 215 A C 2.106 179.705 177.584 0.026 0.000 1.186 215 A CA 2.060 54.110 52.037 0.022 0.000 0.620 215 A CB -0.759 18.239 19.000 -0.003 0.000 0.822 215 A HN 0.501 nan 8.150 nan 0.000 0.443 216 Q N -0.555 119.261 119.800 0.026 0.000 2.050 216 Q HA -0.149 4.190 4.340 -0.000 0.000 0.202 216 Q C 2.064 178.092 176.000 0.047 0.000 0.980 216 Q CA 2.195 58.015 55.803 0.030 0.000 0.840 216 Q CB -0.410 28.343 28.738 0.024 0.000 0.898 216 Q HN 0.655 nan 8.270 nan 0.000 0.424 217 M N -0.871 118.767 119.600 0.063 0.000 2.080 217 M HA -0.238 4.242 4.480 -0.000 0.000 0.260 217 M C 1.945 178.296 176.300 0.084 0.000 1.068 217 M CA 1.982 57.332 55.300 0.084 0.000 1.109 217 M CB -0.285 32.380 32.600 0.109 0.000 1.342 217 M HN 0.447 nan 8.290 nan 0.000 0.405 218 C N 0.203 119.547 119.300 0.074 0.000 2.425 218 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 218 C C 2.686 177.707 174.990 0.053 0.000 1.280 218 C CA 1.229 60.290 59.018 0.072 0.000 1.744 218 C CB -1.072 26.705 27.740 0.062 0.000 1.989 218 C HN 0.604 nan 8.230 nan 0.000 0.491 219 K N 0.733 121.155 120.400 0.038 0.000 2.025 219 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 219 K C 1.938 178.543 176.600 0.008 0.000 1.049 219 K CA 1.195 57.495 56.287 0.022 0.000 0.933 219 K CB -0.248 32.264 32.500 0.020 0.000 0.714 219 K HN 0.420 nan 8.250 nan 0.000 0.438 220 L N 0.728 121.968 121.223 0.029 0.000 2.042 220 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 220 L C 2.657 179.459 176.870 -0.113 0.000 1.076 220 L CA 1.423 56.280 54.840 0.029 0.000 0.749 220 L CB -0.603 41.496 42.059 0.067 0.000 0.893 220 L HN 0.325 nan 8.230 nan 0.000 0.432 221 A N -0.070 122.725 122.820 -0.042 0.000 1.877 221 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 221 A C 2.521 180.040 177.584 -0.109 0.000 1.186 221 A CA 1.772 53.793 52.037 -0.027 0.000 0.620 221 A CB -0.778 18.346 19.000 0.206 0.000 0.822 221 A HN 0.410 nan 8.150 nan 0.000 0.443 222 A N -0.269 122.526 122.820 -0.042 0.000 1.972 222 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 222 A C 1.790 179.289 177.584 -0.141 0.000 1.169 222 A CA 1.600 53.617 52.037 -0.034 0.000 0.635 222 A CB -0.454 18.553 19.000 0.012 0.000 0.810 222 A HN 0.655 nan 8.150 nan 0.000 0.446 223 E N -1.679 118.367 120.200 -0.256 0.000 2.481 223 E HA 0.252 4.602 4.350 -0.000 0.000 0.195 223 E C 1.136 177.267 176.600 -0.782 0.000 1.047 223 E CA 0.288 56.431 56.400 -0.429 0.000 0.867 223 E CB -0.068 29.402 29.700 -0.383 0.000 0.858 223 E HN 0.737 nan 8.360 nan 0.000 0.513 224 G N 1.584 109.887 108.800 -0.830 0.000 2.157 224 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 224 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 224 G C -0.148 174.059 174.900 -1.154 0.000 0.979 224 G CA 0.004 44.456 45.100 -1.081 0.000 0.650 224 G HN 0.492 nan 8.290 nan 0.000 0.529 225 H N 0.015 118.687 119.070 -0.664 0.000 2.680 225 H HA 0.457 5.013 4.556 -0.000 0.000 0.224 225 H C 1.183 176.343 175.328 -0.280 0.000 1.866 225 H CA -0.807 55.030 56.048 -0.352 0.000 1.302 225 H CB -0.132 29.521 29.762 -0.182 0.000 1.709 225 H HN 0.261 nan 8.280 nan 0.000 0.537 226 F N 0.712 120.722 119.950 0.101 0.000 2.259 226 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 226 F C 2.436 178.278 175.800 0.070 0.000 1.088 226 F CA 0.782 58.822 58.000 0.068 0.000 1.358 226 F CB -0.341 38.683 39.000 0.040 0.000 1.040 226 F HN 0.532 nan 8.300 nan 0.000 0.505 227 A N 0.089 123.041 122.820 0.220 0.000 1.898 227 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 227 A C 2.041 179.689 177.584 0.107 0.000 1.181 227 A CA 1.702 53.825 52.037 0.143 0.000 0.620 227 A CB -0.640 18.424 19.000 0.105 0.000 0.819 227 A HN 0.306 nan 8.150 nan 0.000 0.442 228 E N 0.152 120.406 120.200 0.090 0.000 2.072 228 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 228 E C 2.226 178.874 176.600 0.080 0.000 0.985 228 E CA 1.279 57.716 56.400 0.061 0.000 0.801 228 E CB -0.468 29.249 29.700 0.028 0.000 0.750 228 E HN 0.563 nan 8.360 nan 0.000 0.452 229 A N 0.923 123.808 122.820 0.108 0.000 1.933 229 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 229 A C 2.146 179.809 177.584 0.133 0.000 1.175 229 A CA 1.773 53.885 52.037 0.124 0.000 0.628 229 A CB -0.472 18.623 19.000 0.159 0.000 0.814 229 A HN 0.131 nan 8.150 nan 0.000 0.444 230 R N -0.409 120.176 120.500 0.143 0.000 2.148 230 R HA -0.056 4.284 4.340 -0.000 0.000 0.227 230 R C 1.777 178.140 176.300 0.104 0.000 1.103 230 R CA 1.368 57.545 56.100 0.129 0.000 0.983 230 R CB -0.340 30.035 30.300 0.125 0.000 0.874 230 R HN 0.306 nan 8.270 nan 0.000 0.451 231 V N 1.164 121.131 119.914 0.087 0.000 2.295 231 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 231 V C 2.274 178.411 176.094 0.072 0.000 1.049 231 V CA 1.941 64.283 62.300 0.069 0.000 1.024 231 V CB -0.342 31.511 31.823 0.049 0.000 0.648 231 V HN 0.332 nan 8.190 nan 0.000 0.447 232 I N 0.204 120.819 120.570 0.076 0.000 2.179 232 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 232 I C 2.492 178.667 176.117 0.096 0.000 1.088 232 I CA 1.971 63.316 61.300 0.075 0.000 1.357 232 I CB -0.661 37.384 38.000 0.077 0.000 1.051 232 I HN 0.416 nan 8.210 nan 0.000 0.409 233 N N 0.674 119.451 118.700 0.128 0.000 2.137 233 N HA -0.260 4.480 4.740 -0.000 0.000 0.190 233 N C 1.931 177.523 175.510 0.136 0.000 1.017 233 N CA 1.492 54.647 53.050 0.175 0.000 0.859 233 N CB 0.047 38.649 38.487 0.192 0.000 1.002 233 N HN 0.476 nan 8.380 nan 0.000 0.428 234 Q N 0.122 119.993 119.800 0.119 0.000 2.124 234 Q HA -0.060 4.279 4.340 -0.000 0.000 0.202 234 Q C 2.084 178.188 176.000 0.174 0.000 0.977 234 Q CA 1.103 56.981 55.803 0.125 0.000 0.850 234 Q CB 0.041 28.848 28.738 0.115 0.000 0.901 234 Q HN 0.337 nan 8.270 nan 0.000 0.429 235 R N 0.062 120.652 120.500 0.149 0.000 2.115 235 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 235 R C 1.905 178.312 176.300 0.178 0.000 1.111 235 R CA 0.841 57.057 56.100 0.194 0.000 0.976 235 R CB -0.055 30.283 30.300 0.064 0.000 0.870 235 R HN 0.270 nan 8.270 nan 0.000 0.445 236 L N -0.236 120.985 121.223 -0.003 0.000 2.509 236 L HA 0.036 4.376 4.340 -0.000 0.000 0.222 236 L C 2.142 178.729 176.870 -0.471 0.000 1.123 236 L CA -0.113 54.580 54.840 -0.244 0.000 0.856 236 L CB -0.097 41.742 42.059 -0.366 0.000 0.985 236 L HN 0.141 nan 8.230 nan 0.000 0.456 237 M N 1.178 120.659 119.600 -0.200 0.000 2.117 237 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 237 M C -0.728 175.529 176.300 -0.072 0.000 1.065 237 M CA 2.073 57.338 55.300 -0.060 0.000 1.114 237 M CB -1.081 31.551 32.600 0.053 0.000 1.361 237 M HN -0.090 nan 8.290 nan 0.000 0.408 238 P HA -0.177 nan 4.420 nan 0.000 0.215 238 P C 1.789 179.063 177.300 -0.044 0.000 1.157 238 P CA 1.454 64.468 63.100 -0.143 0.000 0.874 238 P CB -0.221 31.302 31.700 -0.296 0.000 0.790 239 L N -1.814 119.371 121.223 -0.063 0.000 2.012 239 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 239 L C 2.659 179.585 176.870 0.095 0.000 1.073 239 L CA 1.573 56.407 54.840 -0.010 0.000 0.748 239 L CB -1.083 40.947 42.059 -0.047 0.000 0.891 239 L HN 0.145 nan 8.230 nan 0.000 0.431 240 H N -0.095 119.040 119.070 0.107 0.000 2.353 240 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 240 H C 2.053 177.527 175.328 0.243 0.000 1.103 240 H CA 1.924 58.073 56.048 0.167 0.000 1.293 240 H CB -0.582 29.247 29.762 0.112 0.000 1.372 240 H HN 0.493 nan 8.280 nan 0.000 0.501 241 N N 0.123 118.991 118.700 0.280 0.000 2.148 241 N HA -0.076 4.663 4.740 -0.000 0.000 0.186 241 N C 1.718 177.371 175.510 0.238 0.000 1.031 241 N CA 0.511 53.697 53.050 0.228 0.000 0.848 241 N CB 0.238 38.795 38.487 0.116 0.000 1.005 241 N HN 0.038 nan 8.380 nan 0.000 0.427 242 K N 1.016 121.496 120.400 0.133 0.000 2.366 242 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 242 K C 1.466 178.084 176.600 0.029 0.000 1.044 242 K CA 0.340 56.670 56.287 0.073 0.000 0.973 242 K CB -0.227 32.289 32.500 0.028 0.000 0.767 242 K HN 0.300 nan 8.250 nan 0.000 0.475 243 L N -0.100 121.120 121.223 -0.005 0.000 2.633 243 L HA -0.047 4.293 4.340 -0.000 0.000 0.235 243 L C 0.644 177.156 176.870 -0.596 0.000 1.163 243 L CA 0.738 55.422 54.840 -0.260 0.000 0.859 243 L CB -0.280 41.587 42.059 -0.320 0.000 0.973 243 L HN 0.016 nan 8.230 nan 0.000 0.451 244 F N -3.136 116.838 119.950 0.039 0.000 2.735 244 F HA 0.138 4.665 4.527 -0.000 0.000 0.308 244 F C 1.497 177.305 175.800 0.014 0.000 1.112 244 F CA -0.123 57.894 58.000 0.028 0.000 1.235 244 F CB 0.023 39.041 39.000 0.030 0.000 1.027 244 F HN -0.278 nan 8.300 nan 0.000 0.528 245 V N 0.054 120.023 119.914 0.091 0.000 2.407 245 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 245 V C 0.865 176.975 176.094 0.026 0.000 1.055 245 V CA 1.916 64.246 62.300 0.049 0.000 1.049 245 V CB -0.034 31.791 31.823 0.004 0.000 0.662 245 V HN 0.289 nan 8.190 nan 0.000 0.455 246 E N -0.645 119.558 120.200 0.006 0.000 2.339 246 E HA 0.406 4.756 4.350 -0.000 0.000 0.262 246 E C -2.707 173.904 176.600 0.018 0.000 0.934 246 E CA -2.473 53.928 56.400 0.002 0.000 0.802 246 E CB 1.536 31.217 29.700 -0.031 0.000 1.275 246 E HN 0.089 nan 8.360 nan 0.000 0.427 247 P HA -0.101 nan 4.420 nan 0.000 0.264 247 P C -0.709 176.601 177.300 0.016 0.000 1.193 247 P CA 0.287 63.416 63.100 0.048 0.000 0.763 247 P CB 0.278 31.998 31.700 0.033 0.000 0.810 248 N N 4.856 123.579 118.700 0.038 0.000 2.458 248 N HA 0.010 4.750 4.740 -0.000 0.000 0.258 248 N C -1.666 173.847 175.510 0.005 0.000 1.219 248 N CA -0.988 52.039 53.050 -0.037 0.000 0.902 248 N CB 0.523 39.025 38.487 0.026 0.000 1.076 248 N HN 0.256 nan 8.380 nan 0.000 0.455 249 P HA 0.203 nan 4.420 nan 0.000 0.248 249 P C 1.000 178.281 177.300 -0.030 0.000 1.708 249 P CA -0.075 62.998 63.100 -0.045 0.000 1.062 249 P CB 0.062 31.749 31.700 -0.022 0.000 1.562 250 I N 1.161 121.717 120.570 -0.023 0.000 2.099 250 I HA -0.163 4.007 4.170 -0.000 0.000 0.239 250 I C -0.551 175.583 176.117 0.027 0.000 1.066 250 I CA 1.725 63.027 61.300 0.003 0.000 1.324 250 I CB -1.963 36.033 38.000 -0.007 0.000 1.037 250 I HN 0.068 nan 8.210 nan 0.000 0.401 251 P HA -0.156 nan 4.420 nan 0.000 0.215 251 P C 2.011 179.358 177.300 0.078 0.000 1.157 251 P CA 1.165 64.278 63.100 0.022 0.000 0.868 251 P CB 0.017 31.675 31.700 -0.070 0.000 0.788 252 V N -0.103 119.800 119.914 -0.018 0.000 2.427 252 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 252 V C 2.138 178.241 176.094 0.014 0.000 1.051 252 V CA 1.864 64.157 62.300 -0.012 0.000 1.048 252 V CB -0.809 30.976 31.823 -0.064 0.000 0.666 252 V HN 0.034 nan 8.190 nan 0.000 0.456 253 K N -1.367 119.049 120.400 0.026 0.000 2.057 253 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 253 K C 1.851 178.473 176.600 0.037 0.000 1.049 253 K CA 2.061 58.361 56.287 0.021 0.000 0.931 253 K CB -0.363 32.154 32.500 0.029 0.000 0.714 253 K HN 0.704 nan 8.250 nan 0.000 0.440 254 W N 1.463 122.733 121.300 -0.050 0.000 2.355 254 W HA -0.221 4.439 4.660 -0.000 0.000 0.309 254 W C 2.116 178.606 176.519 -0.048 0.000 1.206 254 W CA 2.145 59.463 57.345 -0.044 0.000 1.284 254 W CB -0.340 29.095 29.460 -0.041 0.000 1.145 254 W HN 0.075 nan 8.180 nan 0.000 0.502 255 A N -0.337 122.503 122.820 0.033 0.000 1.908 255 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 255 A C 1.997 179.421 177.584 -0.267 0.000 1.181 255 A CA 2.015 53.967 52.037 -0.142 0.000 0.627 255 A CB -1.540 17.485 19.000 0.042 0.000 0.818 255 A HN 0.426 nan 8.150 nan 0.000 0.445 256 C N -0.810 118.379 119.300 -0.185 0.000 2.429 256 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 256 C C 2.713 177.549 174.990 -0.256 0.000 1.262 256 C CA 1.389 60.287 59.018 -0.200 0.000 1.733 256 C CB -0.985 26.677 27.740 -0.130 0.000 2.010 256 C HN 0.732 nan 8.230 nan 0.000 0.483 257 K N 0.906 121.128 120.400 -0.297 0.000 2.057 257 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 257 K C 1.980 178.336 176.600 -0.407 0.000 1.050 257 K CA 1.721 57.821 56.287 -0.312 0.000 0.935 257 K CB -0.198 32.126 32.500 -0.292 0.000 0.715 257 K HN 0.351 nan 8.250 nan 0.000 0.439 258 E N 0.433 120.245 120.200 -0.646 0.000 2.153 258 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 258 E C 1.513 177.895 176.600 -0.363 0.000 0.988 258 E CA 0.911 56.927 56.400 -0.640 0.000 0.811 258 E CB -0.005 29.054 29.700 -1.069 0.000 0.746 258 E HN 0.189 nan 8.360 nan 0.000 0.466 259 L N -0.826 120.208 121.223 -0.315 0.000 2.492 259 L HA 0.253 4.593 4.340 -0.000 0.000 0.223 259 L C 1.648 178.394 176.870 -0.207 0.000 1.132 259 L CA 1.307 56.008 54.840 -0.231 0.000 0.850 259 L CB -0.367 41.551 42.059 -0.236 0.000 0.966 259 L HN 0.373 nan 8.230 nan 0.000 0.454 260 G N -1.173 107.501 108.800 -0.210 0.000 2.141 260 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 260 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 260 G C 1.100 175.899 174.900 -0.168 0.000 0.982 260 G CA 0.533 45.532 45.100 -0.167 0.000 0.662 260 G HN 0.368 nan 8.290 nan 0.000 0.527 261 L N -0.315 120.782 121.223 -0.210 0.000 2.240 261 L HA 0.291 4.631 4.340 -0.000 0.000 0.211 261 L C 1.489 178.272 176.870 -0.145 0.000 1.106 261 L CA 1.386 56.095 54.840 -0.219 0.000 0.793 261 L CB 0.054 41.920 42.059 -0.322 0.000 0.927 261 L HN 0.526 nan 8.230 nan 0.000 0.446 262 V N -5.748 114.087 119.914 -0.132 0.000 2.962 262 V HA 0.689 4.809 4.120 -0.000 0.000 0.313 262 V C 0.635 176.676 176.094 -0.088 0.000 1.099 262 V CA -0.432 61.813 62.300 -0.092 0.000 0.971 262 V CB 1.520 33.297 31.823 -0.077 0.000 1.028 262 V HN -0.077 nan 8.190 nan 0.000 0.430 263 A N 2.449 125.232 122.820 -0.062 0.000 1.898 263 A HA 0.291 4.611 4.320 -0.000 0.000 0.216 263 A C 1.338 178.891 177.584 -0.052 0.000 1.181 263 A CA 1.870 53.875 52.037 -0.054 0.000 0.620 263 A CB -0.495 18.484 19.000 -0.036 0.000 0.819 263 A HN 1.781 nan 8.150 nan 0.000 0.442 264 T N -2.730 111.799 114.554 -0.042 0.000 2.896 264 T HA 0.462 4.812 4.350 -0.000 0.000 0.297 264 T C -0.707 173.978 174.700 -0.024 0.000 1.108 264 T CA 0.033 62.116 62.100 -0.029 0.000 1.004 264 T CB 1.892 70.754 68.868 -0.010 0.000 1.159 264 T HN 0.177 nan 8.240 nan 0.000 0.499 265 D N 0.332 120.731 120.400 -0.001 0.000 2.395 265 D HA 0.156 4.796 4.640 -0.000 0.000 0.226 265 D C 0.239 176.562 176.300 0.038 0.000 1.146 265 D CA -0.300 53.715 54.000 0.025 0.000 0.830 265 D CB -0.540 40.310 40.800 0.085 0.000 0.958 265 D HN 0.508 nan 8.370 nan 0.000 0.501 266 T N 0.909 115.476 114.554 0.022 0.000 2.928 266 T HA 0.337 4.687 4.350 -0.000 0.000 0.305 266 T C 0.320 175.029 174.700 0.015 0.000 1.035 266 T CA 0.053 62.165 62.100 0.020 0.000 1.145 266 T CB 0.683 69.558 68.868 0.012 0.000 0.963 266 T HN 0.069 nan 8.240 nan 0.000 0.545 267 L N 2.154 123.385 121.223 0.014 0.000 2.256 267 L HA 0.642 4.982 4.340 -0.000 0.000 0.261 267 L C 0.410 177.283 176.870 0.005 0.000 1.022 267 L CA -1.200 53.645 54.840 0.008 0.000 0.828 267 L CB 1.260 43.324 42.059 0.009 0.000 1.374 267 L HN 0.399 nan 8.230 nan 0.000 0.436 268 R N 0.328 120.829 120.500 0.001 0.000 2.474 268 R HA 0.599 4.939 4.340 -0.000 0.000 0.295 268 R C -1.071 175.226 176.300 -0.005 0.000 0.980 268 R CA -0.908 55.191 56.100 -0.001 0.000 0.934 268 R CB 1.143 31.442 30.300 -0.002 0.000 1.101 268 R HN 0.399 nan 8.270 nan 0.000 0.469 269 L N 4.128 125.348 121.223 -0.005 0.000 2.514 269 L HA 0.021 4.361 4.340 -0.000 0.000 0.280 269 L C -0.930 175.932 176.870 -0.014 0.000 1.223 269 L CA -0.762 54.072 54.840 -0.009 0.000 0.864 269 L CB 0.312 42.366 42.059 -0.008 0.000 1.118 269 L HN 0.497 nan 8.230 nan 0.000 0.494 270 P HA 0.048 nan 4.420 nan 0.000 0.255 270 P C -0.034 177.259 177.300 -0.012 0.000 1.301 270 P CA 0.077 63.167 63.100 -0.016 0.000 0.817 270 P CB 0.388 32.075 31.700 -0.022 0.000 1.259 271 M N 1.146 120.741 119.600 -0.009 0.000 2.245 271 M HA 0.168 4.648 4.480 -0.000 0.000 0.344 271 M C 0.929 177.227 176.300 -0.003 0.000 1.170 271 M CA 0.684 55.981 55.300 -0.005 0.000 1.135 271 M CB 0.257 32.855 32.600 -0.003 0.000 1.574 271 M HN 0.005 nan 8.290 nan 0.000 0.452 272 T N 0.836 115.388 114.554 -0.004 0.000 2.916 272 T HA 0.761 5.110 4.350 -0.000 0.000 0.292 272 T C -2.764 171.934 174.700 -0.003 0.000 1.064 272 T CA -1.984 60.114 62.100 -0.003 0.000 1.011 272 T CB 1.413 70.277 68.868 -0.007 0.000 1.152 272 T HN 0.306 nan 8.240 nan 0.000 0.510 273 P HA 0.188 nan 4.420 nan 0.000 0.267 273 P C 0.083 177.368 177.300 -0.026 0.000 1.200 273 P CA -0.471 62.630 63.100 0.002 0.000 0.772 273 P CB 0.227 31.931 31.700 0.007 0.000 0.855 274 I N 1.901 122.446 120.570 -0.042 0.000 2.815 274 I HA -0.035 4.134 4.170 -0.000 0.000 0.291 274 I C 0.939 176.971 176.117 -0.142 0.000 1.209 274 I CA 0.279 61.508 61.300 -0.118 0.000 1.431 274 I CB 0.511 38.377 38.000 -0.223 0.000 1.351 274 I HN 0.460 nan 8.210 nan 0.000 0.585 275 T N 2.293 116.764 114.554 -0.139 0.000 2.828 275 T HA 0.098 4.448 4.350 -0.000 0.000 0.290 275 T C 0.857 175.447 174.700 -0.182 0.000 1.019 275 T CA -0.553 61.472 62.100 -0.126 0.000 1.031 275 T CB 0.901 69.713 68.868 -0.094 0.000 1.001 275 T HN 0.594 nan 8.240 nan 0.000 0.531 276 D N 0.420 120.737 120.400 -0.139 0.000 2.144 276 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 276 D C 2.235 178.436 176.300 -0.166 0.000 0.984 276 D CA 1.452 55.362 54.000 -0.150 0.000 0.834 276 D CB -0.578 40.169 40.800 -0.089 0.000 0.955 276 D HN 0.608 nan 8.370 nan 0.000 0.465 277 S N -0.141 115.482 115.700 -0.129 0.000 2.368 277 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 277 S C 2.113 176.622 174.600 -0.152 0.000 1.030 277 S CA 1.785 59.917 58.200 -0.114 0.000 0.999 277 S CB -0.510 62.643 63.200 -0.079 0.000 0.844 277 S HN 0.317 nan 8.310 nan 0.000 0.459 278 G N 1.366 110.054 108.800 -0.187 0.000 2.418 278 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 278 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 278 G C 1.603 176.269 174.900 -0.389 0.000 1.158 278 G CA 0.568 45.531 45.100 -0.230 0.000 0.771 278 G HN 0.529 nan 8.290 nan 0.000 0.545 279 R N 0.419 120.565 120.500 -0.589 0.000 2.096 279 R HA -0.051 4.289 4.340 -0.000 0.000 0.240 279 R C 2.951 178.917 176.300 -0.556 0.000 1.139 279 R CA 1.922 57.402 56.100 -1.032 0.000 0.952 279 R CB -0.515 29.246 30.300 -0.898 0.000 0.854 279 R HN 0.520 nan 8.270 nan 0.000 0.436 280 E N 0.474 120.504 120.200 -0.284 0.000 2.072 280 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 280 E C 1.982 178.533 176.600 -0.081 0.000 0.985 280 E CA 1.738 58.062 56.400 -0.126 0.000 0.801 280 E CB -1.123 28.526 29.700 -0.085 0.000 0.750 280 E HN 0.408 nan 8.360 nan 0.000 0.452 281 T N 0.350 114.844 114.554 -0.101 0.000 2.708 281 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 281 T C 2.204 176.888 174.700 -0.026 0.000 1.037 281 T CA 1.609 63.675 62.100 -0.055 0.000 1.146 281 T CB -0.308 68.522 68.868 -0.063 0.000 0.865 281 T HN 0.264 nan 8.240 nan 0.000 0.435 282 V N 1.227 121.110 119.914 -0.052 0.000 2.358 282 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 282 V C 2.599 178.794 176.094 0.169 0.000 1.047 282 V CA 1.600 63.932 62.300 0.054 0.000 1.035 282 V CB -0.592 31.281 31.823 0.084 0.000 0.658 282 V HN 0.330 nan 8.190 nan 0.000 0.452 283 R N 0.121 120.738 120.500 0.195 0.000 2.081 283 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 283 R C 2.314 178.697 176.300 0.138 0.000 1.131 283 R CA 1.613 57.869 56.100 0.260 0.000 0.960 283 R CB -0.435 30.034 30.300 0.282 0.000 0.856 283 R HN 0.506 nan 8.270 nan 0.000 0.436 284 A N 0.426 123.298 122.820 0.087 0.000 1.933 284 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 284 A C 2.266 179.904 177.584 0.090 0.000 1.175 284 A CA 1.646 53.727 52.037 0.074 0.000 0.628 284 A CB -0.591 18.437 19.000 0.046 0.000 0.814 284 A HN 0.520 nan 8.150 nan 0.000 0.444 285 A N -0.331 122.533 122.820 0.072 0.000 1.897 285 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 285 A C 2.140 179.779 177.584 0.091 0.000 1.181 285 A CA 1.300 53.373 52.037 0.059 0.000 0.620 285 A CB -0.527 18.489 19.000 0.027 0.000 0.821 285 A HN 0.456 nan 8.150 nan 0.000 0.443 286 L N -0.514 120.766 121.223 0.094 0.000 2.046 286 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 286 L C 2.586 179.499 176.870 0.072 0.000 1.077 286 L CA 1.651 56.537 54.840 0.077 0.000 0.747 286 L CB -0.408 41.698 42.059 0.078 0.000 0.896 286 L HN 0.360 nan 8.230 nan 0.000 0.432 287 K N -1.236 119.214 120.400 0.083 0.000 2.057 287 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 287 K C 2.156 178.800 176.600 0.073 0.000 1.050 287 K CA 1.029 57.354 56.287 0.065 0.000 0.935 287 K CB -0.387 32.150 32.500 0.062 0.000 0.715 287 K HN 0.359 nan 8.250 nan 0.000 0.439 288 H N 0.798 119.875 119.070 0.012 0.000 2.387 288 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 288 H C 1.575 176.903 175.328 -0.001 0.000 1.099 288 H CA 1.651 57.703 56.048 0.006 0.000 1.315 288 H CB 0.204 29.969 29.762 0.005 0.000 1.380 288 H HN 0.199 nan 8.280 nan 0.000 0.513 289 A N -0.274 122.629 122.820 0.139 0.000 2.206 289 A HA 0.173 4.493 4.320 -0.000 0.000 0.211 289 A C 1.903 179.501 177.584 0.023 0.000 1.158 289 A CA 1.114 53.196 52.037 0.075 0.000 0.761 289 A CB -0.486 18.549 19.000 0.058 0.000 0.801 289 A HN 0.636 nan 8.150 nan 0.000 0.473 290 G N -1.373 107.431 108.800 0.007 0.000 2.137 290 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 290 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 290 G C 0.603 175.506 174.900 0.005 0.000 1.002 290 G CA 0.494 45.591 45.100 -0.005 0.000 0.702 290 G HN 0.479 nan 8.290 nan 0.000 0.515 291 L N -1.325 119.905 121.223 0.012 0.000 2.513 291 L HA 0.488 4.828 4.340 -0.000 0.000 0.222 291 L C 1.493 178.356 176.870 -0.011 0.000 1.096 291 L CA 0.393 55.235 54.840 0.004 0.000 0.857 291 L CB 0.057 42.120 42.059 0.007 0.000 1.026 291 L HN 0.255 nan 8.230 nan 0.000 0.469 292 L N 0.000 121.221 121.223 -0.003 0.000 2.949 292 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 292 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 292 L CB 0.000 42.060 42.059 0.001 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502