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 2d3b_1_F DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 -0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 -0.001 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 4 L N 2.222 123.444 121.223 -0.001 0.000 2.162 4 L HA 0.167 4.506 4.340 -0.000 0.000 0.205 4 L C 2.707 179.576 176.870 -0.000 0.000 1.086 4 L CA 2.878 57.717 54.840 -0.001 0.000 0.778 4 L CB -0.389 41.667 42.059 -0.004 0.000 0.928 4 L HN 0.902 nan 8.230 nan 0.000 0.446 5 T N -4.975 109.578 114.554 -0.001 0.000 3.118 5 T HA -0.065 4.285 4.350 -0.000 0.000 0.260 5 T C 1.386 176.087 174.700 0.002 0.000 1.139 5 T CA 0.716 62.816 62.100 0.000 0.000 1.085 5 T CB -0.419 68.448 68.868 -0.002 0.000 0.934 5 T HN 0.209 nan 8.240 nan 0.000 0.518 6 D N 1.268 121.669 120.400 0.002 0.000 2.183 6 D HA 0.095 4.735 4.640 -0.000 0.000 0.203 6 D C 1.943 178.246 176.300 0.006 0.000 0.969 6 D CA 0.688 54.690 54.000 0.003 0.000 0.842 6 D CB 0.012 40.813 40.800 0.002 0.000 0.957 6 D HN 0.418 nan 8.370 nan 0.000 0.484 7 L N 0.012 121.239 121.223 0.007 0.000 2.168 7 L HA -0.029 4.311 4.340 -0.000 0.000 0.203 7 L C 2.455 179.333 176.870 0.014 0.000 1.078 7 L CA 0.260 55.106 54.840 0.010 0.000 0.780 7 L CB -0.193 41.871 42.059 0.008 0.000 0.939 7 L HN -0.139 nan 8.230 nan 0.000 0.451 8 V N 0.269 120.191 119.914 0.013 0.000 2.469 8 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 8 V C 1.418 177.526 176.094 0.023 0.000 1.064 8 V CA 1.562 63.873 62.300 0.019 0.000 1.066 8 V CB -0.556 31.276 31.823 0.015 0.000 0.667 8 V HN 0.504 nan 8.190 nan 0.000 0.461 9 N N -0.213 118.496 118.700 0.015 0.000 2.251 9 N HA 0.240 4.980 4.740 -0.000 0.000 0.217 9 N C 0.241 175.759 175.510 0.012 0.000 1.124 9 N CA -0.021 53.036 53.050 0.012 0.000 0.843 9 N CB 0.257 38.746 38.487 0.003 0.000 1.024 9 N HN 0.383 nan 8.380 nan 0.000 0.501 10 L N 1.244 122.477 121.223 0.016 0.000 2.525 10 L HA -0.018 4.322 4.340 -0.000 0.000 0.278 10 L C 0.819 177.700 176.870 0.019 0.000 1.218 10 L CA 0.223 55.073 54.840 0.015 0.000 0.878 10 L CB 0.288 42.357 42.059 0.017 0.000 1.127 10 L HN 0.009 nan 8.230 nan 0.000 0.492 11 N N 3.428 122.138 118.700 0.016 0.000 2.406 11 N HA 0.143 4.883 4.740 -0.000 0.000 0.251 11 N C 0.625 176.147 175.510 0.020 0.000 1.069 11 N CA 0.011 53.073 53.050 0.019 0.000 0.947 11 N CB 1.090 39.587 38.487 0.016 0.000 1.111 11 N HN 0.539 nan 8.380 nan 0.000 0.497 12 L N 1.689 122.927 121.223 0.024 0.000 2.418 12 L HA -0.027 4.312 4.340 -0.000 0.000 0.218 12 L C 1.873 178.754 176.870 0.019 0.000 1.125 12 L CA 0.345 55.198 54.840 0.022 0.000 0.835 12 L CB -0.051 42.024 42.059 0.026 0.000 0.953 12 L HN 0.454 nan 8.230 nan 0.000 0.454 13 S N 0.159 115.871 115.700 0.020 0.000 2.400 13 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 13 S C 1.266 175.873 174.600 0.012 0.000 1.025 13 S CA 1.466 59.676 58.200 0.016 0.000 0.993 13 S CB -0.269 62.941 63.200 0.018 0.000 0.808 13 S HN 0.493 nan 8.310 nan 0.000 0.478 14 D N 0.640 121.047 120.400 0.012 0.000 2.312 14 D HA 0.010 4.650 4.640 -0.000 0.000 0.211 14 D C 1.572 177.877 176.300 0.008 0.000 0.964 14 D CA 0.997 55.002 54.000 0.009 0.000 0.877 14 D CB -0.269 40.536 40.800 0.008 0.000 0.924 14 D HN 0.429 nan 8.370 nan 0.000 0.515 15 T N -1.659 112.900 114.554 0.009 0.000 3.098 15 T HA 0.104 4.454 4.350 -0.000 0.000 0.246 15 T C 1.115 175.819 174.700 0.007 0.000 0.983 15 T CA 0.514 62.619 62.100 0.008 0.000 1.094 15 T CB 0.662 69.535 68.868 0.009 0.000 1.035 15 T HN 0.278 nan 8.240 nan 0.000 0.456 16 T N -0.368 114.191 114.554 0.008 0.000 2.804 16 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 16 T C -0.125 174.580 174.700 0.007 0.000 1.099 16 T CA -0.717 61.387 62.100 0.006 0.000 1.011 16 T CB 2.190 71.062 68.868 0.005 0.000 1.291 16 T HN -0.011 nan 8.240 nan 0.000 0.523 17 E N -0.050 120.153 120.200 0.004 0.000 2.385 17 E HA 0.115 4.464 4.350 -0.000 0.000 0.194 17 E C 0.266 176.870 176.600 0.005 0.000 1.013 17 E CA 0.026 56.429 56.400 0.004 0.000 0.866 17 E CB 0.162 29.862 29.700 0.000 0.000 0.832 17 E HN 0.459 nan 8.360 nan 0.000 0.500 18 K N 0.895 121.298 120.400 0.005 0.000 2.494 18 K HA 0.045 4.365 4.320 -0.000 0.000 0.273 18 K C -0.383 176.226 176.600 0.014 0.000 0.970 18 K CA 0.394 56.684 56.287 0.005 0.000 0.963 18 K CB 0.444 32.946 32.500 0.004 0.000 0.913 18 K HN -0.117 nan 8.250 nan 0.000 0.502 19 I N 1.960 122.538 120.570 0.014 0.000 2.689 19 I HA 0.333 4.503 4.170 -0.000 0.000 0.299 19 I C -0.782 175.358 176.117 0.037 0.000 1.059 19 I CA -0.551 60.766 61.300 0.029 0.000 1.055 19 I CB 1.919 39.935 38.000 0.027 0.000 1.243 19 I HN 0.412 nan 8.210 nan 0.000 0.425 20 I N 4.901 125.507 120.570 0.061 0.000 2.339 20 I HA 0.629 4.799 4.170 -0.000 0.000 0.290 20 I C -0.194 175.994 176.117 0.118 0.000 0.994 20 I CA -0.462 60.887 61.300 0.082 0.000 1.191 20 I CB 1.478 39.533 38.000 0.092 0.000 1.343 20 I HN 0.605 nan 8.210 nan 0.000 0.458 21 A N 5.066 127.972 122.820 0.143 0.000 2.303 21 A HA 0.603 4.923 4.320 -0.000 0.000 0.320 21 A C -0.481 177.311 177.584 0.347 0.000 1.192 21 A CA -0.467 51.707 52.037 0.229 0.000 0.821 21 A CB 0.916 20.088 19.000 0.286 0.000 1.188 21 A HN 0.667 nan 8.150 nan 0.000 0.492 22 E N 2.099 122.495 120.200 0.327 0.000 2.063 22 E HA 0.427 4.776 4.350 -0.000 0.000 0.265 22 E C -1.704 175.125 176.600 0.381 0.000 0.919 22 E CA -0.228 56.381 56.400 0.348 0.000 0.756 22 E CB 0.087 29.936 29.700 0.249 0.000 1.120 22 E HN 0.477 nan 8.360 nan 0.000 0.414 23 Y N 4.350 124.828 120.300 0.297 0.000 2.486 23 Y HA 0.254 4.804 4.550 -0.000 0.000 0.348 23 Y C 0.230 176.300 175.900 0.283 0.000 1.000 23 Y CA -0.486 57.817 58.100 0.338 0.000 1.253 23 Y CB 0.293 39.081 38.460 0.547 0.000 1.140 23 Y HN 0.454 nan 8.280 nan 0.000 0.526 24 I N 4.747 125.432 120.570 0.193 0.000 2.353 24 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 24 I C -0.413 175.831 176.117 0.212 0.000 0.992 24 I CA -0.563 60.719 61.300 -0.029 0.000 1.268 24 I CB 0.725 38.505 38.000 -0.367 0.000 1.387 24 I HN 0.703 nan 8.210 nan 0.000 0.478 25 W N 5.711 126.925 121.300 -0.143 0.000 3.060 25 W HA 0.818 5.478 4.660 -0.000 0.000 0.346 25 W C -1.885 174.482 176.519 -0.253 0.000 1.194 25 W CA -1.116 56.123 57.345 -0.176 0.000 1.105 25 W CB 0.389 29.755 29.460 -0.158 0.000 1.487 25 W HN 0.074 nan 8.180 nan 0.000 0.592 26 I N 2.483 123.004 120.570 -0.082 0.000 2.359 26 I HA 0.591 4.761 4.170 -0.000 0.000 0.294 26 I C 0.898 177.004 176.117 -0.018 0.000 0.987 26 I CA -0.442 60.694 61.300 -0.274 0.000 1.225 26 I CB 1.152 38.842 38.000 -0.516 0.000 1.366 26 I HN 0.722 nan 8.210 nan 0.000 0.466 27 G N 2.975 111.715 108.800 -0.099 0.000 2.531 27 G HA2 0.380 4.339 3.960 -0.000 0.000 0.281 27 G HA3 0.380 4.339 3.960 -0.000 0.000 0.281 27 G C 1.028 175.953 174.900 0.042 0.000 1.382 27 G CA -0.086 45.030 45.100 0.027 0.000 1.045 27 G HN 0.766 nan 8.290 nan 0.000 0.533 28 G N -0.471 108.368 108.800 0.065 0.000 2.442 28 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 28 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 28 G C 2.085 177.006 174.900 0.035 0.000 1.141 28 G CA 2.060 47.192 45.100 0.053 0.000 0.763 28 G HN 1.040 nan 8.290 nan 0.000 0.554 29 S N -0.350 115.368 115.700 0.030 0.000 2.453 29 S HA 0.295 4.765 4.470 -0.000 0.000 0.231 29 S C 2.049 176.676 174.600 0.046 0.000 1.005 29 S CA 1.111 59.333 58.200 0.036 0.000 0.949 29 S CB -0.268 62.955 63.200 0.038 0.000 0.774 29 S HN 1.644 nan 8.310 nan 0.000 0.510 30 G N 0.371 109.191 108.800 0.033 0.000 2.179 30 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 30 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 30 G C 0.517 175.482 174.900 0.108 0.000 0.977 30 G CA 0.578 45.706 45.100 0.046 0.000 0.641 30 G HN 0.486 nan 8.290 nan 0.000 0.533 31 M N 1.213 120.876 119.600 0.105 0.000 2.327 31 M HA 0.221 4.701 4.480 -0.000 0.000 0.365 31 M C -0.340 176.050 176.300 0.150 0.000 0.992 31 M CA 0.252 55.667 55.300 0.193 0.000 0.985 31 M CB 0.507 33.201 32.600 0.157 0.000 1.673 31 M HN 0.455 nan 8.290 nan 0.000 0.586 32 D N 1.472 121.897 120.400 0.042 0.000 2.414 32 D HA 0.344 4.984 4.640 -0.000 0.000 0.232 32 D C -0.494 175.743 176.300 -0.105 0.000 1.070 32 D CA -0.301 53.698 54.000 -0.002 0.000 0.839 32 D CB 1.652 42.437 40.800 -0.025 0.000 1.079 32 D HN 0.149 nan 8.370 nan 0.000 0.521 33 L N 2.056 123.242 121.223 -0.061 0.000 2.397 33 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 33 L C 0.854 177.542 176.870 -0.304 0.000 1.148 33 L CA -0.276 54.472 54.840 -0.154 0.000 0.825 33 L CB 0.565 42.672 42.059 0.080 0.000 1.117 33 L HN 0.202 nan 8.230 nan 0.000 0.456 34 R N 1.707 121.815 120.500 -0.654 0.000 2.725 34 R HA 0.640 4.980 4.340 -0.000 0.000 0.277 34 R C -1.065 174.558 176.300 -1.127 0.000 0.987 34 R CA -0.679 54.832 56.100 -0.980 0.000 0.901 34 R CB 2.157 31.512 30.300 -1.575 0.000 1.207 34 R HN 0.750 nan 8.270 nan 0.000 0.463 35 S N 0.601 115.893 115.700 -0.680 0.000 2.588 35 S HA 0.775 5.245 4.470 -0.000 0.000 0.275 35 S C -1.021 173.560 174.600 -0.031 0.000 1.130 35 S CA -0.920 57.099 58.200 -0.303 0.000 0.855 35 S CB 2.712 65.897 63.200 -0.024 0.000 1.116 35 S HN 0.650 nan 8.310 nan 0.000 0.472 36 K N -0.036 120.518 120.400 0.258 0.000 2.522 36 K HA 0.879 5.199 4.320 -0.000 0.000 0.275 36 K C -1.323 175.529 176.600 0.420 0.000 1.006 36 K CA -1.229 55.220 56.287 0.270 0.000 0.890 36 K CB 1.687 34.297 32.500 0.183 0.000 1.475 36 K HN 0.939 nan 8.250 nan 0.000 0.441 37 A N 1.212 124.264 122.820 0.388 0.000 2.365 37 A HA 0.751 5.071 4.320 -0.000 0.000 0.318 37 A C -1.005 176.757 177.584 0.296 0.000 1.091 37 A CA -0.992 51.258 52.037 0.354 0.000 0.763 37 A CB 1.112 20.250 19.000 0.230 0.000 1.248 37 A HN 0.852 nan 8.150 nan 0.000 0.442 38 R N 0.303 120.836 120.500 0.055 0.000 2.854 38 R HA 0.763 5.103 4.340 -0.000 0.000 0.271 38 R C -1.269 174.971 176.300 -0.101 0.000 0.994 38 R CA -0.530 55.459 56.100 -0.186 0.000 0.945 38 R CB 1.290 31.087 30.300 -0.838 0.000 1.194 38 R HN 0.423 nan 8.270 nan 0.000 0.476 39 T N 2.962 117.457 114.554 -0.098 0.000 2.771 39 T HA 0.374 4.724 4.350 -0.000 0.000 0.291 39 T C 0.033 174.682 174.700 -0.086 0.000 0.954 39 T CA -0.527 61.540 62.100 -0.054 0.000 1.045 39 T CB 0.502 69.353 68.868 -0.029 0.000 0.917 39 T HN 0.274 nan 8.240 nan 0.000 0.484 40 L N 4.815 126.009 121.223 -0.049 0.000 2.334 40 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 40 L C -1.635 175.218 176.870 -0.028 0.000 1.013 40 L CA -2.676 52.135 54.840 -0.048 0.000 0.816 40 L CB 2.178 44.222 42.059 -0.026 0.000 1.278 40 L HN 0.345 nan 8.230 nan 0.000 0.431 41 P HA 0.017 nan 4.420 nan 0.000 0.221 41 P C 0.327 177.619 177.300 -0.013 0.000 1.150 41 P CA 0.451 63.538 63.100 -0.021 0.000 0.800 41 P CB 0.403 32.088 31.700 -0.025 0.000 0.787 42 G N -1.751 107.042 108.800 -0.011 0.000 2.645 42 G HA2 0.505 4.464 3.960 -0.000 0.000 0.292 42 G HA3 0.505 4.464 3.960 -0.000 0.000 0.292 42 G C -3.260 171.637 174.900 -0.004 0.000 1.415 42 G CA -1.270 43.826 45.100 -0.007 0.000 0.785 42 G HN -0.317 nan 8.290 nan 0.000 0.483 43 P HA 0.419 nan 4.420 nan 0.000 0.269 43 P C -0.646 176.648 177.300 -0.010 0.000 1.217 43 P CA -0.233 62.866 63.100 -0.003 0.000 0.783 43 P CB 1.119 32.816 31.700 -0.006 0.000 0.898 44 V N 0.872 120.778 119.914 -0.012 0.000 2.808 44 V HA 0.331 4.451 4.120 -0.000 0.000 0.308 44 V C 0.503 176.576 176.094 -0.035 0.000 1.099 44 V CA -0.435 61.851 62.300 -0.023 0.000 0.920 44 V CB 1.957 33.768 31.823 -0.020 0.000 1.014 44 V HN 0.620 nan 8.190 nan 0.000 0.425 45 T N -0.586 113.941 114.554 -0.045 0.000 2.959 45 T HA 0.156 4.506 4.350 -0.000 0.000 0.254 45 T C 0.103 174.760 174.700 -0.071 0.000 1.003 45 T CA 0.082 62.145 62.100 -0.062 0.000 0.950 45 T CB 0.287 69.120 68.868 -0.058 0.000 1.090 45 T HN 0.656 nan 8.240 nan 0.000 0.503 46 D N 2.135 122.500 120.400 -0.058 0.000 2.349 46 D HA 0.371 5.011 4.640 -0.000 0.000 0.232 46 D C -1.817 174.447 176.300 -0.059 0.000 1.071 46 D CA -2.505 51.459 54.000 -0.059 0.000 0.832 46 D CB 1.828 42.600 40.800 -0.047 0.000 1.086 46 D HN -0.199 nan 8.370 nan 0.000 0.504 47 P HA -0.208 nan 4.420 nan 0.000 0.218 47 P C 0.714 177.984 177.300 -0.050 0.000 1.152 47 P CA 1.243 64.304 63.100 -0.065 0.000 0.857 47 P CB 0.082 31.746 31.700 -0.060 0.000 0.787 48 S N -2.358 113.313 115.700 -0.048 0.000 2.631 48 S HA 0.149 4.619 4.470 -0.000 0.000 0.217 48 S C 1.194 175.765 174.600 -0.048 0.000 0.958 48 S CA 0.095 58.263 58.200 -0.053 0.000 0.920 48 S CB -0.390 62.778 63.200 -0.053 0.000 0.776 48 S HN 0.198 nan 8.310 nan 0.000 0.517 49 K N 0.667 121.042 120.400 -0.041 0.000 2.358 49 K HA 0.374 4.694 4.320 -0.000 0.000 0.200 49 K C -0.291 176.294 176.600 -0.024 0.000 1.030 49 K CA -0.078 56.189 56.287 -0.034 0.000 1.097 49 K CB 0.281 32.762 32.500 -0.032 0.000 0.862 49 K HN 0.355 nan 8.250 nan 0.000 0.534 50 L N 3.236 124.448 121.223 -0.019 0.000 2.312 50 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 50 L C -1.988 174.903 176.870 0.035 0.000 1.070 50 L CA -2.214 52.634 54.840 0.013 0.000 0.805 50 L CB 0.489 42.553 42.059 0.009 0.000 1.174 50 L HN -0.060 nan 8.230 nan 0.000 0.434 51 P HA 0.090 nan 4.420 nan 0.000 0.269 51 P C -0.976 176.413 177.300 0.149 0.000 1.209 51 P CA -0.247 62.879 63.100 0.043 0.000 0.776 51 P CB 0.641 32.325 31.700 -0.026 0.000 0.876 52 K N 0.987 121.460 120.400 0.122 0.000 2.168 52 K HA 0.350 4.670 4.320 -0.000 0.000 0.258 52 K C -0.351 176.436 176.600 0.312 0.000 1.010 52 K CA -0.036 56.390 56.287 0.233 0.000 0.929 52 K CB 0.553 33.131 32.500 0.130 0.000 0.998 52 K HN 0.470 nan 8.250 nan 0.000 0.479 53 W N 1.597 122.983 121.300 0.143 0.000 3.038 53 W HA 0.295 4.954 4.660 -0.000 0.000 0.347 53 W C -1.288 175.227 176.519 -0.007 0.000 1.219 53 W CA -0.860 56.489 57.345 0.008 0.000 1.142 53 W CB 1.111 30.471 29.460 -0.167 0.000 1.484 53 W HN 0.737 nan 8.180 nan 0.000 0.586 54 N N 1.243 119.876 118.700 -0.112 0.000 2.380 54 N HA 0.538 5.278 4.740 -0.000 0.000 0.290 54 N C -1.454 173.712 175.510 -0.573 0.000 1.236 54 N CA -0.314 52.543 53.050 -0.321 0.000 0.780 54 N CB 2.859 41.216 38.487 -0.218 0.000 1.438 54 N HN 0.421 nan 8.380 nan 0.000 0.491 55 Y N -2.094 117.864 120.300 -0.570 0.000 2.705 55 Y HA 0.489 5.039 4.550 -0.000 0.000 0.332 55 Y C -0.992 174.730 175.900 -0.296 0.000 1.157 55 Y CA -1.245 56.535 58.100 -0.533 0.000 1.091 55 Y CB 0.549 38.566 38.460 -0.739 0.000 1.301 55 Y HN 0.360 nan 8.280 nan 0.000 0.488 56 D N 0.682 121.118 120.400 0.061 0.000 2.402 56 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 56 D C 1.123 177.501 176.300 0.130 0.000 1.226 56 D CA 0.467 54.479 54.000 0.020 0.000 0.918 56 D CB 1.023 41.854 40.800 0.052 0.000 1.043 56 D HN 0.925 nan 8.370 nan 0.000 0.506 57 G N 2.269 110.991 108.800 -0.131 0.000 2.448 57 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 57 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 57 G C 1.484 176.421 174.900 0.061 0.000 1.127 57 G CA 0.989 46.063 45.100 -0.042 0.000 0.766 57 G HN 0.542 nan 8.290 nan 0.000 0.552 58 S N -0.107 115.605 115.700 0.021 0.000 2.474 58 S HA 0.034 4.504 4.470 -0.000 0.000 0.235 58 S C 2.011 176.643 174.600 0.053 0.000 0.997 58 S CA 1.470 59.685 58.200 0.025 0.000 0.949 58 S CB -0.092 63.109 63.200 0.001 0.000 0.766 58 S HN 0.113 nan 8.310 nan 0.000 0.517 59 S N 0.947 116.701 115.700 0.089 0.000 2.557 59 S HA 0.166 4.636 4.470 -0.000 0.000 0.223 59 S C 1.103 175.764 174.600 0.103 0.000 0.969 59 S CA 0.444 58.694 58.200 0.084 0.000 0.927 59 S CB 0.422 63.670 63.200 0.080 0.000 0.806 59 S HN 0.893 nan 8.310 nan 0.000 0.489 60 T N -2.172 112.470 114.554 0.146 0.000 3.111 60 T HA 0.426 4.776 4.350 -0.000 0.000 0.284 60 T C 1.096 175.865 174.700 0.115 0.000 0.983 60 T CA 0.280 62.469 62.100 0.148 0.000 0.900 60 T CB 0.436 69.464 68.868 0.267 0.000 1.132 60 T HN 0.333 nan 8.240 nan 0.000 0.531 61 G N 1.834 110.687 108.800 0.087 0.000 2.314 61 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.292 61 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.292 61 G C 0.232 175.167 174.900 0.059 0.000 1.059 61 G CA 0.530 45.664 45.100 0.057 0.000 0.982 61 G HN 0.596 nan 8.290 nan 0.000 0.505 62 Q N -1.432 118.409 119.800 0.068 0.000 2.157 62 Q HA 0.582 4.922 4.340 -0.000 0.000 0.235 62 Q C 0.742 176.733 176.000 -0.014 0.000 0.803 62 Q CA 0.675 56.504 55.803 0.045 0.000 0.967 62 Q CB 1.313 30.119 28.738 0.112 0.000 1.150 62 Q HN 1.234 nan 8.270 nan 0.000 0.482 63 A N 1.389 124.197 122.820 -0.019 0.000 2.604 63 A HA 0.617 4.937 4.320 -0.000 0.000 0.295 63 A C -2.847 174.718 177.584 -0.030 0.000 1.067 63 A CA -1.243 50.766 52.037 -0.047 0.000 0.683 63 A CB 0.998 19.941 19.000 -0.095 0.000 1.281 63 A HN -0.154 nan 8.150 nan 0.000 0.407 64 P HA 0.195 nan 4.420 nan 0.000 0.272 64 P C 1.031 178.314 177.300 -0.028 0.000 1.240 64 P CA 0.560 63.645 63.100 -0.024 0.000 0.791 64 P CB 0.640 32.326 31.700 -0.024 0.000 0.978 65 G N 1.397 110.186 108.800 -0.020 0.000 2.408 65 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 65 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 65 G C 0.965 175.849 174.900 -0.025 0.000 1.150 65 G CA 0.539 45.627 45.100 -0.020 0.000 0.776 65 G HN 0.516 nan 8.290 nan 0.000 0.542 66 E N 0.033 120.218 120.200 -0.024 0.000 2.358 66 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 66 E C 0.318 176.899 176.600 -0.032 0.000 1.010 66 E CA 0.692 57.078 56.400 -0.024 0.000 0.856 66 E CB 0.253 29.942 29.700 -0.019 0.000 0.795 66 E HN 0.321 nan 8.360 nan 0.000 0.504 67 D N -0.340 120.036 120.400 -0.040 0.000 2.443 67 D HA 0.110 4.750 4.640 -0.000 0.000 0.281 67 D C 0.214 176.472 176.300 -0.071 0.000 1.210 67 D CA -0.110 53.859 54.000 -0.051 0.000 0.875 67 D CB 0.279 41.051 40.800 -0.047 0.000 1.125 67 D HN -0.027 nan 8.370 nan 0.000 0.503 68 S N 1.051 116.705 115.700 -0.077 0.000 2.503 68 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 68 S C 0.694 175.195 174.600 -0.164 0.000 0.999 68 S CA -0.086 58.056 58.200 -0.097 0.000 0.914 68 S CB 0.005 63.162 63.200 -0.071 0.000 0.782 68 S HN 0.300 nan 8.310 nan 0.000 0.520 69 E N 1.284 121.383 120.200 -0.168 0.000 2.316 69 E HA 0.427 4.777 4.350 -0.000 0.000 0.275 69 E C -1.234 175.176 176.600 -0.316 0.000 1.029 69 E CA -0.278 55.980 56.400 -0.236 0.000 0.871 69 E CB 1.419 31.021 29.700 -0.162 0.000 1.022 69 E HN 0.147 nan 8.360 nan 0.000 0.418 70 V N 4.781 124.373 119.914 -0.537 0.000 2.735 70 V HA 0.365 4.485 4.120 -0.000 0.000 0.310 70 V C -0.239 175.531 176.094 -0.540 0.000 1.061 70 V CA -0.900 61.037 62.300 -0.605 0.000 0.913 70 V CB 1.815 33.090 31.823 -0.913 0.000 1.005 70 V HN 0.535 nan 8.190 nan 0.000 0.428 71 I N 4.273 124.675 120.570 -0.279 0.000 2.460 71 I HA 0.491 4.661 4.170 -0.000 0.000 0.298 71 I C -0.423 175.708 176.117 0.023 0.000 0.989 71 I CA -0.569 60.684 61.300 -0.078 0.000 1.173 71 I CB 1.718 39.763 38.000 0.075 0.000 1.338 71 I HN 0.387 nan 8.210 nan 0.000 0.456 72 L N 5.792 127.126 121.223 0.185 0.000 2.280 72 L HA 0.343 4.683 4.340 -0.000 0.000 0.287 72 L C -1.081 176.117 176.870 0.546 0.000 1.023 72 L CA -0.671 54.355 54.840 0.310 0.000 0.819 72 L CB 0.883 43.138 42.059 0.328 0.000 1.212 72 L HN 0.328 nan 8.230 nan 0.000 0.420 73 Y N 3.958 124.402 120.300 0.239 0.000 2.385 73 Y HA 0.337 4.886 4.550 -0.000 0.000 0.341 73 Y C -2.056 173.924 175.900 0.133 0.000 0.965 73 Y CA -3.743 54.459 58.100 0.169 0.000 1.180 73 Y CB 0.630 39.188 38.460 0.164 0.000 1.139 73 Y HN 0.363 nan 8.280 nan 0.000 0.502 74 P HA 0.049 nan 4.420 nan 0.000 0.262 74 P C 0.163 177.502 177.300 0.064 0.000 1.199 74 P CA 0.266 63.388 63.100 0.037 0.000 0.763 74 P CB 0.958 32.626 31.700 -0.053 0.000 0.790 75 Q N 1.911 121.754 119.800 0.073 0.000 2.511 75 Q HA 0.323 4.663 4.340 -0.000 0.000 0.236 75 Q C 0.464 176.481 176.000 0.029 0.000 0.893 75 Q CA 0.594 56.446 55.803 0.081 0.000 0.947 75 Q CB 0.529 29.351 28.738 0.140 0.000 1.110 75 Q HN 0.492 nan 8.270 nan 0.000 0.591 76 A N 0.741 123.575 122.820 0.025 0.000 2.435 76 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 76 A C -1.039 176.440 177.584 -0.174 0.000 1.064 76 A CA -0.538 51.444 52.037 -0.092 0.000 0.727 76 A CB 1.308 20.308 19.000 -0.000 0.000 1.284 76 A HN 0.148 nan 8.150 nan 0.000 0.415 77 I N 1.425 121.754 120.570 -0.402 0.000 2.433 77 I HA 0.586 4.755 4.170 -0.000 0.000 0.292 77 I C -1.307 174.453 176.117 -0.595 0.000 1.001 77 I CA -0.310 60.807 61.300 -0.305 0.000 1.119 77 I CB 1.593 39.479 38.000 -0.190 0.000 1.289 77 I HN 0.610 nan 8.210 nan 0.000 0.438 78 F N 3.584 123.528 119.950 -0.010 0.000 2.613 78 F HA 0.466 4.993 4.527 -0.000 0.000 0.314 78 F C -0.181 175.625 175.800 0.010 0.000 1.075 78 F CA -1.081 56.914 58.000 -0.008 0.000 0.945 78 F CB 1.312 40.316 39.000 0.007 0.000 1.310 78 F HN 0.172 nan 8.300 nan 0.000 0.467 79 K N 0.776 121.292 120.400 0.192 0.000 2.350 79 K HA 0.121 4.441 4.320 -0.000 0.000 0.279 79 K C -0.787 175.968 176.600 0.258 0.000 1.027 79 K CA -0.548 55.832 56.287 0.156 0.000 0.969 79 K CB 0.491 32.978 32.500 -0.021 0.000 0.954 79 K HN 0.423 nan 8.250 nan 0.000 0.474 80 D N 4.242 124.786 120.400 0.240 0.000 2.358 80 D HA 0.029 4.668 4.640 -0.000 0.000 0.258 80 D C -1.501 174.847 176.300 0.079 0.000 1.223 80 D CA -2.125 51.992 54.000 0.195 0.000 0.886 80 D CB 1.108 42.039 40.800 0.218 0.000 1.120 80 D HN 0.274 nan 8.370 nan 0.000 0.482 81 P HA -0.032 nan 4.420 nan 0.000 0.231 81 P C 1.127 178.063 177.300 -0.607 0.000 1.168 81 P CA 0.549 63.284 63.100 -0.610 0.000 0.779 81 P CB 0.118 31.387 31.700 -0.717 0.000 0.844 82 F N 0.668 120.582 119.950 -0.061 0.000 2.123 82 F HA 0.151 4.678 4.527 -0.000 0.000 0.289 82 F C 2.708 178.488 175.800 -0.034 0.000 1.099 82 F CA 0.705 58.675 58.000 -0.050 0.000 1.234 82 F CB -0.873 38.121 39.000 -0.010 0.000 1.034 82 F HN -0.324 nan 8.300 nan 0.000 0.479 83 R N 0.385 121.010 120.500 0.208 0.000 2.235 83 R HA 0.067 4.407 4.340 -0.000 0.000 0.213 83 R C 0.599 176.943 176.300 0.073 0.000 1.059 83 R CA 0.213 56.391 56.100 0.129 0.000 0.997 83 R CB -0.212 30.175 30.300 0.145 0.000 0.884 83 R HN 0.255 nan 8.270 nan 0.000 0.462 84 R N -1.696 118.830 120.500 0.043 0.000 3.699 84 R HA -0.295 4.045 4.340 -0.000 0.000 0.539 84 R C 0.949 177.319 176.300 0.116 0.000 0.241 84 R CA 0.938 57.067 56.100 0.048 0.000 1.674 84 R CB -1.454 28.810 30.300 -0.059 0.000 0.975 84 R HN 0.469 nan 8.270 nan 0.000 0.578 85 G N -0.246 108.630 108.800 0.125 0.000 2.634 85 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.309 85 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.309 85 G C 0.216 175.177 174.900 0.102 0.000 1.265 85 G CA 0.732 45.892 45.100 0.099 0.000 0.998 85 G HN 0.652 nan 8.290 nan 0.000 0.551 86 N N 2.394 121.136 118.700 0.070 0.000 2.322 86 N HA 0.069 4.809 4.740 -0.000 0.000 0.194 86 N C 0.429 175.979 175.510 0.066 0.000 1.126 86 N CA 0.116 53.199 53.050 0.054 0.000 0.845 86 N CB -0.182 38.325 38.487 0.032 0.000 0.976 86 N HN 0.475 nan 8.380 nan 0.000 0.475 87 N N 1.352 120.107 118.700 0.092 0.000 2.503 87 N HA 0.225 4.965 4.740 -0.000 0.000 0.267 87 N C 0.330 175.915 175.510 0.126 0.000 1.214 87 N CA 0.076 53.188 53.050 0.105 0.000 0.959 87 N CB 1.518 40.074 38.487 0.115 0.000 1.142 87 N HN 0.176 nan 8.380 nan 0.000 0.455 88 I N -2.266 118.381 120.570 0.128 0.000 2.730 88 I HA 0.499 4.668 4.170 -0.000 0.000 0.298 88 I C -0.938 175.276 176.117 0.162 0.000 1.089 88 I CA -1.098 60.281 61.300 0.132 0.000 1.041 88 I CB 1.600 39.648 38.000 0.079 0.000 1.235 88 I HN 0.123 nan 8.210 nan 0.000 0.423 89 L N 4.910 126.244 121.223 0.185 0.000 2.307 89 L HA 0.642 4.982 4.340 -0.000 0.000 0.282 89 L C -0.637 176.323 176.870 0.150 0.000 1.051 89 L CA -1.008 53.934 54.840 0.171 0.000 0.804 89 L CB 1.762 43.931 42.059 0.183 0.000 1.197 89 L HN 0.407 nan 8.230 nan 0.000 0.431 90 V N 3.817 123.762 119.914 0.051 0.000 2.376 90 V HA 0.290 4.410 4.120 -0.000 0.000 0.287 90 V C 0.096 176.189 176.094 -0.002 0.000 1.015 90 V CA -0.483 61.789 62.300 -0.046 0.000 0.834 90 V CB 1.531 33.132 31.823 -0.371 0.000 1.001 90 V HN 0.701 nan 8.190 nan 0.000 0.428 91 M N 5.285 124.957 119.600 0.120 0.000 2.228 91 M HA 0.451 4.931 4.480 -0.000 0.000 0.351 91 M C -0.426 175.952 176.300 0.130 0.000 1.233 91 M CA 0.611 55.999 55.300 0.146 0.000 1.129 91 M CB 0.347 33.112 32.600 0.276 0.000 1.604 91 M HN 0.728 nan 8.290 nan 0.000 0.457 92 C N 2.596 121.992 119.300 0.160 0.000 2.913 92 C HA 0.721 5.181 4.460 -0.000 0.000 0.322 92 C C -0.543 174.558 174.990 0.185 0.000 1.292 92 C CA -0.873 58.264 59.018 0.198 0.000 1.649 92 C CB 2.298 30.198 27.740 0.265 0.000 2.139 92 C HN 0.791 nan 8.230 nan 0.000 0.475 93 D N -0.452 120.071 120.400 0.205 0.000 2.457 93 D HA 0.553 5.193 4.640 -0.000 0.000 0.240 93 D C -1.414 174.887 176.300 0.001 0.000 1.041 93 D CA -0.043 54.033 54.000 0.127 0.000 0.861 93 D CB 1.955 42.964 40.800 0.349 0.000 1.394 93 D HN 0.608 nan 8.370 nan 0.000 0.473 94 C N 2.890 122.002 119.300 -0.313 0.000 2.319 94 C HA 0.596 5.055 4.460 -0.000 0.000 0.323 94 C C -0.901 173.627 174.990 -0.771 0.000 1.277 94 C CA -0.589 58.216 59.018 -0.356 0.000 1.517 94 C CB -0.716 26.928 27.740 -0.160 0.000 2.206 94 C HN 0.436 nan 8.230 nan 0.000 0.486 95 Y N 0.714 120.787 120.300 -0.378 0.000 2.512 95 Y HA 0.524 5.074 4.550 -0.000 0.000 0.348 95 Y C 0.864 176.594 175.900 -0.284 0.000 0.990 95 Y CA -0.642 57.216 58.100 -0.404 0.000 1.033 95 Y CB 1.470 39.527 38.460 -0.671 0.000 1.259 95 Y HN 0.671 nan 8.280 nan 0.000 0.461 96 T N -1.156 113.349 114.554 -0.081 0.000 2.813 96 T HA 0.153 4.503 4.350 -0.000 0.000 0.297 96 T C -2.039 172.642 174.700 -0.031 0.000 1.036 96 T CA -1.472 60.580 62.100 -0.080 0.000 1.044 96 T CB 1.069 69.892 68.868 -0.074 0.000 0.993 96 T HN 0.387 nan 8.240 nan 0.000 0.535 97 P HA 0.090 nan 4.420 nan 0.000 0.222 97 P C 1.250 178.553 177.300 0.005 0.000 1.147 97 P CA 0.859 63.950 63.100 -0.015 0.000 0.790 97 P CB -0.263 31.417 31.700 -0.034 0.000 0.780 98 A N -0.632 122.186 122.820 -0.004 0.000 2.209 98 A HA 0.344 4.664 4.320 -0.000 0.000 0.212 98 A C 1.759 179.355 177.584 0.020 0.000 1.158 98 A CA 1.009 53.048 52.037 0.003 0.000 0.742 98 A CB -1.342 17.652 19.000 -0.009 0.000 0.790 98 A HN 0.263 nan 8.150 nan 0.000 0.472 99 G N -0.941 107.883 108.800 0.040 0.000 2.141 99 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.231 99 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.231 99 G C -0.237 174.715 174.900 0.086 0.000 0.984 99 G CA 0.161 45.300 45.100 0.064 0.000 0.660 99 G HN 0.478 nan 8.290 nan 0.000 0.525 100 E N 1.484 121.707 120.200 0.039 0.000 2.313 100 E HA 0.330 4.680 4.350 -0.000 0.000 0.276 100 E C -2.266 174.276 176.600 -0.097 0.000 1.031 100 E CA -1.825 54.550 56.400 -0.042 0.000 0.857 100 E CB 1.304 30.956 29.700 -0.080 0.000 1.040 100 E HN 0.269 nan 8.360 nan 0.000 0.408 101 P HA 0.094 nan 4.420 nan 0.000 0.276 101 P C 0.306 177.359 177.300 -0.413 0.000 1.243 101 P CA -0.196 62.497 63.100 -0.680 0.000 0.768 101 P CB 0.188 31.349 31.700 -0.898 0.000 0.856 102 I N 2.187 122.532 120.570 -0.374 0.000 2.892 102 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 102 I C -1.434 174.580 176.117 -0.173 0.000 1.205 102 I CA -1.839 59.327 61.300 -0.223 0.000 1.409 102 I CB -0.580 37.308 38.000 -0.186 0.000 1.367 102 I HN 0.120 nan 8.210 nan 0.000 0.597 103 P HA -0.165 nan 4.420 nan 0.000 0.217 103 P C 1.084 178.354 177.300 -0.049 0.000 1.148 103 P CA 1.783 64.843 63.100 -0.066 0.000 0.834 103 P CB -0.222 31.454 31.700 -0.040 0.000 0.783 104 T N -4.743 109.780 114.554 -0.050 0.000 3.129 104 T HA -0.002 4.348 4.350 -0.000 0.000 0.251 104 T C 0.635 175.311 174.700 -0.040 0.000 1.117 104 T CA -0.280 61.806 62.100 -0.023 0.000 1.034 104 T CB -1.064 67.801 68.868 -0.004 0.000 0.968 104 T HN 0.177 nan 8.240 nan 0.000 0.526 105 N N 1.711 120.351 118.700 -0.100 0.000 2.555 105 N HA 0.082 4.821 4.740 -0.000 0.000 0.244 105 N C 0.863 176.336 175.510 -0.063 0.000 1.114 105 N CA -0.560 52.407 53.050 -0.137 0.000 0.963 105 N CB 0.235 38.532 38.487 -0.317 0.000 1.276 105 N HN -0.021 nan 8.380 nan 0.000 0.510 106 K N 2.053 122.459 120.400 0.010 0.000 2.444 106 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 106 K C 1.518 178.094 176.600 -0.041 0.000 1.024 106 K CA 0.118 56.446 56.287 0.068 0.000 1.077 106 K CB 0.159 32.778 32.500 0.197 0.000 0.833 106 K HN 0.568 nan 8.250 nan 0.000 0.517 107 R N -0.086 120.240 120.500 -0.291 0.000 2.075 107 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 107 R C 2.014 178.209 176.300 -0.175 0.000 1.114 107 R CA 0.832 56.563 56.100 -0.615 0.000 0.972 107 R CB -0.249 29.551 30.300 -0.833 0.000 0.869 107 R HN 0.112 nan 8.270 nan 0.000 0.437 108 Y N 1.299 121.502 120.300 -0.162 0.000 2.040 108 Y HA -0.332 4.218 4.550 -0.000 0.000 0.275 108 Y C 2.371 178.264 175.900 -0.013 0.000 1.171 108 Y CA 2.557 60.633 58.100 -0.040 0.000 1.123 108 Y CB -0.332 38.098 38.460 -0.050 0.000 0.963 108 Y HN 0.103 nan 8.280 nan 0.000 0.493 109 S N 0.446 116.208 115.700 0.104 0.000 2.370 109 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 109 S C 2.185 176.755 174.600 -0.050 0.000 1.033 109 S CA 1.175 59.389 58.200 0.023 0.000 1.011 109 S CB -0.946 62.300 63.200 0.078 0.000 0.852 109 S HN 0.639 nan 8.310 nan 0.000 0.457 110 A N 1.525 124.334 122.820 -0.018 0.000 1.968 110 A HA 0.292 4.611 4.320 -0.000 0.000 0.217 110 A C 2.350 179.980 177.584 0.077 0.000 1.169 110 A CA 1.401 53.447 52.037 0.016 0.000 0.638 110 A CB -0.986 18.109 19.000 0.160 0.000 0.812 110 A HN 0.518 nan 8.150 nan 0.000 0.446 111 A N 0.045 122.883 122.820 0.029 0.000 1.858 111 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 111 A C 2.128 179.711 177.584 -0.001 0.000 1.190 111 A CA 1.702 53.772 52.037 0.055 0.000 0.617 111 A CB -0.445 18.533 19.000 -0.037 0.000 0.827 111 A HN 0.365 nan 8.150 nan 0.000 0.443 112 K N -0.362 119.952 120.400 -0.143 0.000 2.059 112 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 112 K C 1.876 178.434 176.600 -0.069 0.000 1.050 112 K CA 1.739 57.947 56.287 -0.132 0.000 0.927 112 K CB -0.536 31.851 32.500 -0.188 0.000 0.714 112 K HN 0.616 nan 8.250 nan 0.000 0.447 113 I N -0.205 120.293 120.570 -0.119 0.000 2.315 113 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 113 I C 1.747 177.766 176.117 -0.164 0.000 1.117 113 I CA 1.101 62.289 61.300 -0.187 0.000 1.404 113 I CB -0.193 37.612 38.000 -0.324 0.000 1.071 113 I HN -0.006 nan 8.210 nan 0.000 0.419 114 F N 0.155 120.147 119.950 0.070 0.000 2.710 114 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 114 F C 2.516 178.360 175.800 0.073 0.000 1.137 114 F CA 0.409 58.469 58.000 0.099 0.000 1.444 114 F CB -0.522 38.550 39.000 0.120 0.000 1.111 114 F HN -0.084 nan 8.300 nan 0.000 0.580 115 S N -0.874 114.933 115.700 0.178 0.000 2.336 115 S HA -0.110 4.360 4.470 -0.000 0.000 0.216 115 S C 1.010 175.661 174.600 0.085 0.000 1.032 115 S CA 0.513 58.778 58.200 0.108 0.000 0.973 115 S CB -0.524 62.707 63.200 0.052 0.000 0.888 115 S HN 0.273 nan 8.310 nan 0.000 0.455 116 S N 3.050 118.784 115.700 0.056 0.000 3.566 116 S HA -0.066 4.404 4.470 -0.000 0.000 0.426 116 S C -1.844 172.797 174.600 0.069 0.000 1.154 116 S CA -0.640 57.589 58.200 0.048 0.000 0.946 116 S CB 0.403 63.620 63.200 0.028 0.000 0.666 116 S HN 0.074 nan 8.310 nan 0.000 0.494 117 P HA -0.071 nan 4.420 nan 0.000 0.221 117 P C 1.347 178.686 177.300 0.065 0.000 1.150 117 P CA 0.883 64.019 63.100 0.060 0.000 0.800 117 P CB 0.010 31.737 31.700 0.045 0.000 0.787 118 E N -0.123 120.114 120.200 0.062 0.000 2.358 118 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 118 E C 1.563 178.214 176.600 0.085 0.000 1.010 118 E CA 0.774 57.211 56.400 0.063 0.000 0.856 118 E CB -0.978 28.754 29.700 0.053 0.000 0.795 118 E HN 0.092 nan 8.360 nan 0.000 0.504 119 V N 1.927 121.904 119.914 0.105 0.000 2.300 119 V HA -0.057 4.062 4.120 -0.000 0.000 0.241 119 V C 2.693 178.894 176.094 0.179 0.000 1.034 119 V CA 1.595 63.987 62.300 0.153 0.000 1.021 119 V CB -0.838 31.077 31.823 0.152 0.000 0.662 119 V HN 0.388 nan 8.190 nan 0.000 0.458 120 A N 0.283 123.206 122.820 0.171 0.000 1.958 120 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 120 A C 2.344 179.999 177.584 0.118 0.000 1.178 120 A CA 2.571 54.707 52.037 0.165 0.000 0.642 120 A CB -0.830 18.250 19.000 0.135 0.000 0.816 120 A HN 0.620 nan 8.150 nan 0.000 0.453 121 A N -1.062 121.811 122.820 0.088 0.000 1.930 121 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 121 A C 1.923 179.531 177.584 0.040 0.000 1.175 121 A CA 1.443 53.514 52.037 0.057 0.000 0.627 121 A CB -0.342 18.685 19.000 0.045 0.000 0.815 121 A HN 0.472 nan 8.150 nan 0.000 0.443 122 E N -0.328 119.905 120.200 0.055 0.000 2.347 122 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 122 E C -0.185 176.413 176.600 -0.003 0.000 1.008 122 E CA 0.261 56.676 56.400 0.026 0.000 0.852 122 E CB -0.166 29.570 29.700 0.060 0.000 0.783 122 E HN 0.646 nan 8.360 nan 0.000 0.505 123 E N 1.095 121.331 120.200 0.060 0.000 2.513 123 E HA -0.162 4.188 4.350 -0.000 0.000 0.156 123 E C -2.436 174.183 176.600 0.032 0.000 1.740 123 E CA -0.230 56.213 56.400 0.072 0.000 0.646 123 E CB -0.216 29.495 29.700 0.018 0.000 1.080 123 E HN 0.095 nan 8.360 nan 0.000 0.345 124 P HA 0.191 nan 4.420 nan 0.000 0.278 124 P C -0.686 176.761 177.300 0.244 0.000 1.238 124 P CA -0.087 63.084 63.100 0.118 0.000 0.794 124 P CB 0.452 32.392 31.700 0.400 0.000 0.955 125 W N 2.228 123.332 121.300 -0.327 0.000 2.683 125 W HA 0.380 5.039 4.660 -0.000 0.000 0.329 125 W C -0.998 175.284 176.519 -0.394 0.000 1.037 125 W CA -0.076 57.126 57.345 -0.240 0.000 1.232 125 W CB 0.872 30.225 29.460 -0.179 0.000 1.390 125 W HN 0.278 nan 8.180 nan 0.000 0.465 126 Y N 1.537 121.944 120.300 0.178 0.000 2.364 126 Y HA 0.672 5.222 4.550 -0.000 0.000 0.340 126 Y C 0.795 176.667 175.900 -0.047 0.000 0.975 126 Y CA -1.382 56.770 58.100 0.087 0.000 1.089 126 Y CB 1.889 40.390 38.460 0.069 0.000 1.192 126 Y HN 0.479 nan 8.280 nan 0.000 0.454 127 G N 3.248 112.077 108.800 0.049 0.000 2.422 127 G HA2 0.563 4.522 3.960 -0.000 0.000 0.317 127 G HA3 0.563 4.522 3.960 -0.000 0.000 0.317 127 G C -1.342 173.547 174.900 -0.017 0.000 1.210 127 G CA -0.633 44.443 45.100 -0.040 0.000 0.930 127 G HN 0.683 nan 8.290 nan 0.000 0.468 128 I N -0.053 120.495 120.570 -0.035 0.000 2.433 128 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 128 I C -0.443 175.593 176.117 -0.136 0.000 1.001 128 I CA -0.930 60.323 61.300 -0.079 0.000 1.119 128 I CB 1.982 39.907 38.000 -0.126 0.000 1.289 128 I HN 0.441 nan 8.210 nan 0.000 0.438 129 E N 5.585 125.700 120.200 -0.142 0.000 2.035 129 E HA 0.251 4.601 4.350 -0.000 0.000 0.271 129 E C -0.957 175.445 176.600 -0.331 0.000 0.953 129 E CA -0.689 55.589 56.400 -0.203 0.000 0.777 129 E CB 1.020 30.652 29.700 -0.113 0.000 1.104 129 E HN 0.542 nan 8.360 nan 0.000 0.408 130 Q N 3.052 122.529 119.800 -0.538 0.000 2.296 130 Q HA 0.075 4.415 4.340 -0.000 0.000 0.263 130 Q C -0.842 174.958 176.000 -0.334 0.000 1.026 130 Q CA 0.387 55.840 55.803 -0.582 0.000 0.912 130 Q CB 0.498 28.557 28.738 -1.131 0.000 1.198 130 Q HN 0.388 nan 8.270 nan 0.000 0.407 131 E N 2.933 123.037 120.200 -0.160 0.000 2.250 131 E HA 0.552 4.902 4.350 -0.000 0.000 0.269 131 E C -1.193 175.503 176.600 0.160 0.000 1.018 131 E CA -0.678 55.681 56.400 -0.067 0.000 0.873 131 E CB 1.084 30.693 29.700 -0.153 0.000 1.134 131 E HN 0.640 nan 8.360 nan 0.000 0.403 132 Y N -2.747 117.535 120.300 -0.029 0.000 2.677 132 Y HA 0.516 5.066 4.550 -0.000 0.000 0.334 132 Y C -1.214 174.629 175.900 -0.096 0.000 1.196 132 Y CA -1.214 56.837 58.100 -0.080 0.000 1.059 132 Y CB 1.068 39.455 38.460 -0.121 0.000 1.315 132 Y HN 0.237 nan 8.280 nan 0.000 0.455 133 T N 3.112 117.604 114.554 -0.103 0.000 2.841 133 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 133 T C -0.710 173.919 174.700 -0.118 0.000 1.000 133 T CA -0.726 61.269 62.100 -0.175 0.000 0.977 133 T CB 1.390 70.106 68.868 -0.254 0.000 0.979 133 T HN 0.627 nan 8.240 nan 0.000 0.446 134 L N 3.299 124.471 121.223 -0.086 0.000 2.307 134 L HA 0.611 4.951 4.340 -0.000 0.000 0.282 134 L C -0.564 176.190 176.870 -0.194 0.000 1.051 134 L CA -0.799 53.997 54.840 -0.072 0.000 0.804 134 L CB 0.822 42.906 42.059 0.040 0.000 1.197 134 L HN 0.380 nan 8.230 nan 0.000 0.431 135 L N 2.611 123.726 121.223 -0.181 0.000 2.370 135 L HA 0.432 4.771 4.340 -0.000 0.000 0.266 135 L C -0.388 176.399 176.870 -0.138 0.000 1.002 135 L CA -0.804 53.909 54.840 -0.212 0.000 0.818 135 L CB 2.193 44.127 42.059 -0.207 0.000 1.325 135 L HN 0.557 nan 8.230 nan 0.000 0.418 136 Q N 2.139 121.868 119.800 -0.118 0.000 2.337 136 Q HA 0.107 4.447 4.340 -0.000 0.000 0.270 136 Q C -0.290 175.676 176.000 -0.058 0.000 1.002 136 Q CA 0.084 55.847 55.803 -0.067 0.000 0.888 136 Q CB 1.098 29.816 28.738 -0.032 0.000 1.222 136 Q HN 0.274 nan 8.270 nan 0.000 0.400 137 K N 2.583 122.950 120.400 -0.054 0.000 2.448 137 K HA -0.141 4.179 4.320 -0.000 0.000 0.278 137 K C -0.407 176.168 176.600 -0.041 0.000 1.009 137 K CA 0.374 56.630 56.287 -0.051 0.000 0.995 137 K CB 0.434 32.904 32.500 -0.050 0.000 0.917 137 K HN 0.677 nan 8.250 nan 0.000 0.481 138 D N 0.426 120.802 120.400 -0.041 0.000 3.260 138 D HA -0.240 4.400 4.640 -0.000 0.000 0.205 138 D C 1.195 177.474 176.300 -0.035 0.000 1.300 138 D CA 2.575 56.553 54.000 -0.037 0.000 2.160 138 D CB -1.229 39.549 40.800 -0.037 0.000 1.288 138 D HN 0.798 nan 8.370 nan 0.000 0.490 139 T N -1.528 113.007 114.554 -0.031 0.000 2.985 139 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 139 T C 0.939 175.644 174.700 0.009 0.000 1.076 139 T CA 1.719 63.801 62.100 -0.030 0.000 1.135 139 T CB -0.096 68.755 68.868 -0.029 0.000 0.890 139 T HN 0.269 nan 8.240 nan 0.000 0.480 140 N N 0.118 118.823 118.700 0.009 0.000 2.747 140 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 140 N C -0.876 174.670 175.510 0.060 0.000 1.107 140 N CA 0.769 53.819 53.050 0.000 0.000 0.707 140 N CB -1.668 36.814 38.487 -0.008 0.000 1.054 140 N HN 0.772 nan 8.380 nan 0.000 0.555 141 W N 0.635 121.796 121.300 -0.233 0.000 2.469 141 W HA 0.367 5.027 4.660 0.000 0.000 0.320 141 W C -2.191 174.067 176.519 -0.434 0.000 1.086 141 W CA -1.986 55.165 57.345 -0.323 0.000 1.211 141 W CB 1.268 30.587 29.460 -0.234 0.000 1.298 141 W HN -0.111 nan 8.180 nan 0.000 0.525 142 P HA -0.125 nan 4.420 nan 0.000 0.264 142 P C 0.110 176.966 177.300 -0.740 0.000 1.179 142 P CA 0.604 62.983 63.100 -1.201 0.000 0.763 142 P CB 0.442 30.603 31.700 -2.566 0.000 0.806 143 L N 2.747 123.713 121.223 -0.428 0.000 2.525 143 L HA 0.021 4.361 4.340 -0.000 0.000 0.278 143 L C 1.645 178.329 176.870 -0.310 0.000 1.218 143 L CA 1.415 56.120 54.840 -0.226 0.000 0.878 143 L CB -0.529 41.490 42.059 -0.066 0.000 1.127 143 L HN 0.840 nan 8.230 nan 0.000 0.492 144 G N 2.539 111.093 108.800 -0.410 0.000 2.212 144 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.266 144 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.266 144 G C -0.334 174.187 174.900 -0.631 0.000 0.978 144 G CA -0.013 44.465 45.100 -1.037 0.000 0.632 144 G HN 0.563 nan 8.290 nan 0.000 0.537 145 W N 2.553 123.506 121.300 -0.579 0.000 2.261 145 W HA 0.575 5.235 4.660 -0.000 0.000 0.323 145 W C -1.487 174.974 176.519 -0.096 0.000 1.243 145 W CA -2.344 54.793 57.345 -0.347 0.000 1.210 145 W CB 0.248 29.395 29.460 -0.520 0.000 1.149 145 W HN 0.022 nan 8.180 nan 0.000 0.562 146 P HA 0.222 nan 4.420 nan 0.000 0.278 146 P C -0.439 176.959 177.300 0.165 0.000 1.238 146 P CA -0.240 62.931 63.100 0.117 0.000 0.794 146 P CB 0.957 32.688 31.700 0.052 0.000 0.955 147 I N 0.797 121.374 120.570 0.011 0.000 2.556 147 I HA 0.286 4.455 4.170 -0.000 0.000 0.284 147 I C 1.562 177.472 176.117 -0.346 0.000 1.114 147 I CA 0.401 61.572 61.300 -0.215 0.000 1.418 147 I CB -0.745 37.147 38.000 -0.180 0.000 1.394 147 I HN 0.671 nan 8.210 nan 0.000 0.552 148 G N 3.688 112.049 108.800 -0.733 0.000 2.295 148 G HA2 0.086 4.046 3.960 -0.000 0.000 0.287 148 G HA3 0.086 4.046 3.960 -0.000 0.000 0.287 148 G C 0.180 174.879 174.900 -0.335 0.000 1.055 148 G CA 0.084 44.825 45.100 -0.598 0.000 0.922 148 G HN 1.375 nan 8.290 nan 0.000 0.503 149 G N -1.821 106.803 108.800 -0.292 0.000 2.506 149 G HA2 0.730 4.690 3.960 -0.000 0.000 0.292 149 G HA3 0.730 4.690 3.960 -0.000 0.000 0.292 149 G C -1.132 173.649 174.900 -0.197 0.000 1.425 149 G CA -0.855 44.167 45.100 -0.130 0.000 0.788 149 G HN 0.609 nan 8.290 nan 0.000 0.490 150 F N 0.483 120.516 119.950 0.137 0.000 2.593 150 F HA 0.716 5.243 4.527 -0.000 0.000 0.320 150 F C -1.688 173.957 175.800 -0.258 0.000 1.060 150 F CA -1.626 56.280 58.000 -0.158 0.000 0.940 150 F CB 2.302 41.324 39.000 0.036 0.000 1.268 150 F HN 0.336 nan 8.300 nan 0.000 0.475 151 P HA 0.278 nan 4.420 nan 0.000 0.293 151 P C -0.142 177.230 177.300 0.119 0.000 1.304 151 P CA -0.396 62.599 63.100 -0.175 0.000 0.767 151 P CB 0.331 31.781 31.700 -0.417 0.000 1.247 152 G N 0.428 109.360 108.800 0.219 0.000 2.670 152 G HA2 0.189 4.149 3.960 -0.000 0.000 0.233 152 G HA3 0.189 4.149 3.960 -0.000 0.000 0.233 152 G C -2.316 172.805 174.900 0.369 0.000 1.251 152 G CA -0.425 44.826 45.100 0.251 0.000 0.849 152 G HN 0.377 nan 8.290 nan 0.000 0.588 153 P HA 0.121 nan 4.420 nan 0.000 0.272 153 P C 0.157 177.605 177.300 0.246 0.000 1.230 153 P CA -0.414 62.732 63.100 0.077 0.000 0.788 153 P CB 0.513 32.162 31.700 -0.086 0.000 0.949 154 Q N -0.090 119.816 119.800 0.178 0.000 2.394 154 Q HA 0.247 4.587 4.340 -0.000 0.000 0.303 154 Q C 1.111 177.202 176.000 0.153 0.000 1.117 154 Q CA 1.699 57.708 55.803 0.343 0.000 0.966 154 Q CB -0.143 28.713 28.738 0.197 0.000 1.275 154 Q HN 0.845 nan 8.270 nan 0.000 0.429 155 G N 1.389 110.269 108.800 0.132 0.000 4.025 155 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.195 155 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.195 155 G C -1.667 173.163 174.900 -0.115 0.000 1.546 155 G CA 0.019 45.108 45.100 -0.019 0.000 1.007 155 G HN 0.640 nan 8.290 nan 0.000 0.388 156 P HA 0.206 nan 4.420 nan 0.000 0.245 156 P C 0.788 177.862 177.300 -0.377 0.000 1.212 156 P CA 0.678 63.542 63.100 -0.393 0.000 0.774 156 P CB -0.184 31.219 31.700 -0.495 0.000 0.999 157 Y N -1.466 118.842 120.300 0.012 0.000 2.301 157 Y HA 0.027 4.577 4.550 -0.000 0.000 0.295 157 Y C 1.392 177.236 175.900 -0.094 0.000 1.119 157 Y CA -0.476 57.590 58.100 -0.056 0.000 1.162 157 Y CB -0.953 37.496 38.460 -0.019 0.000 1.046 157 Y HN -0.192 nan 8.280 nan 0.000 0.538 158 Y N 1.253 121.558 120.300 0.009 0.000 2.804 158 Y HA -0.046 4.504 4.550 -0.000 0.000 0.338 158 Y C 0.768 176.623 175.900 -0.074 0.000 1.252 158 Y CA -0.587 57.480 58.100 -0.055 0.000 1.576 158 Y CB -0.233 38.216 38.460 -0.018 0.000 1.223 158 Y HN 0.394 nan 8.280 nan 0.000 0.536 159 C N 3.905 122.859 119.300 -0.577 0.000 4.259 159 C HA -0.219 4.241 4.460 -0.000 0.000 0.294 159 C C 1.338 176.217 174.990 -0.185 0.000 1.459 159 C CA 0.554 59.315 59.018 -0.429 0.000 2.016 159 C CB -2.401 25.021 27.740 -0.530 0.000 1.274 159 C HN 1.246 nan 8.230 nan 0.000 0.792 160 G N -0.407 108.304 108.800 -0.149 0.000 2.580 160 G HA2 0.681 4.641 3.960 -0.000 0.000 0.278 160 G HA3 0.681 4.641 3.960 -0.000 0.000 0.278 160 G C -0.502 174.365 174.900 -0.055 0.000 1.212 160 G CA -0.040 45.007 45.100 -0.089 0.000 0.939 160 G HN 1.136 nan 8.290 nan 0.000 0.513 161 I N -3.350 117.196 120.570 -0.040 0.000 2.769 161 I HA 0.900 5.069 4.170 -0.000 0.000 0.298 161 I C 0.063 176.165 176.117 -0.026 0.000 1.128 161 I CA -0.801 60.492 61.300 -0.012 0.000 1.031 161 I CB 2.278 40.282 38.000 0.006 0.000 1.235 161 I HN 1.350 nan 8.210 nan 0.000 0.423 162 G N 2.336 111.128 108.800 -0.014 0.000 2.428 162 G HA2 0.332 4.292 3.960 -0.000 0.000 0.681 162 G HA3 0.332 4.292 3.960 -0.000 0.000 0.681 162 G C 0.083 174.969 174.900 -0.023 0.000 1.340 162 G CA -0.238 44.854 45.100 -0.013 0.000 0.915 162 G HN 1.367 nan 8.290 nan 0.000 0.645 163 A N -0.101 122.729 122.820 0.017 0.000 2.019 163 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 163 A C 1.959 179.590 177.584 0.078 0.000 1.164 163 A CA 2.450 54.521 52.037 0.057 0.000 0.644 163 A CB -0.391 18.661 19.000 0.087 0.000 0.805 163 A HN 1.162 nan 8.150 nan 0.000 0.449 164 E N 0.054 120.285 120.200 0.053 0.000 2.478 164 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 164 E C 1.360 177.972 176.600 0.020 0.000 1.045 164 E CA 0.986 57.459 56.400 0.121 0.000 0.868 164 E CB -0.003 29.765 29.700 0.113 0.000 0.885 164 E HN 0.679 nan 8.360 nan 0.000 0.505 165 K N -0.337 119.947 120.400 -0.194 0.000 2.436 165 K HA 0.238 4.558 4.320 -0.000 0.000 0.198 165 K C 0.342 176.664 176.600 -0.465 0.000 1.174 165 K CA 0.156 56.332 56.287 -0.186 0.000 0.951 165 K CB 0.946 33.365 32.500 -0.135 0.000 1.040 165 K HN -0.071 nan 8.250 nan 0.000 0.536 166 S N 1.332 116.660 115.700 -0.620 0.000 2.653 166 S HA 0.427 4.897 4.470 -0.000 0.000 0.272 166 S C -1.372 173.114 174.600 -0.190 0.000 1.221 166 S CA -0.781 57.226 58.200 -0.321 0.000 1.149 166 S CB 0.014 63.206 63.200 -0.014 0.000 1.029 166 S HN 0.061 nan 8.310 nan 0.000 0.481 167 F N 2.577 122.730 119.950 0.339 0.000 2.371 167 F HA 0.573 5.099 4.527 -0.000 0.000 0.363 167 F C 1.391 177.425 175.800 0.390 0.000 1.122 167 F CA -0.678 57.501 58.000 0.297 0.000 1.129 167 F CB 1.047 40.162 39.000 0.192 0.000 1.173 167 F HN 0.740 nan 8.300 nan 0.000 0.489 168 G N 2.519 111.521 108.800 0.338 0.000 2.203 168 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.231 168 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.231 168 G C 1.310 176.078 174.900 -0.219 0.000 1.058 168 G CA 0.198 45.350 45.100 0.086 0.000 0.781 168 G HN 0.689 nan 8.290 nan 0.000 0.496 169 R N -0.154 120.254 120.500 -0.154 0.000 2.105 169 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 169 R C 2.141 178.283 176.300 -0.264 0.000 1.135 169 R CA 2.034 57.920 56.100 -0.357 0.000 0.967 169 R CB -0.302 29.960 30.300 -0.062 0.000 0.861 169 R HN 0.415 nan 8.270 nan 0.000 0.442 170 D N 0.476 120.799 120.400 -0.127 0.000 2.303 170 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 170 D C 1.773 178.005 176.300 -0.113 0.000 1.011 170 D CA 2.115 56.063 54.000 -0.088 0.000 0.860 170 D CB -0.282 40.489 40.800 -0.048 0.000 0.961 170 D HN 0.287 nan 8.370 nan 0.000 0.453 171 I N -0.207 120.275 120.570 -0.147 0.000 2.127 171 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 171 I C 2.467 178.494 176.117 -0.150 0.000 1.075 171 I CA 0.661 61.881 61.300 -0.134 0.000 1.334 171 I CB -0.347 37.569 38.000 -0.140 0.000 1.040 171 I HN -0.047 nan 8.210 nan 0.000 0.405 172 V N 0.846 120.570 119.914 -0.317 0.000 2.219 172 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 172 V C 2.192 178.252 176.094 -0.056 0.000 1.053 172 V CA 2.326 64.463 62.300 -0.271 0.000 1.009 172 V CB -0.698 30.703 31.823 -0.705 0.000 0.636 172 V HN 0.407 nan 8.190 nan 0.000 0.445 173 D N -0.014 120.340 120.400 -0.076 0.000 2.158 173 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 173 D C 2.157 178.475 176.300 0.030 0.000 0.995 173 D CA 1.736 55.753 54.000 0.029 0.000 0.846 173 D CB -0.387 40.406 40.800 -0.012 0.000 0.941 173 D HN 0.455 nan 8.370 nan 0.000 0.456 174 A N 0.109 122.924 122.820 -0.009 0.000 1.902 174 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 174 A C 2.124 179.705 177.584 -0.006 0.000 1.181 174 A CA 1.753 53.778 52.037 -0.021 0.000 0.623 174 A CB -0.847 18.139 19.000 -0.023 0.000 0.818 174 A HN 0.423 nan 8.150 nan 0.000 0.443 175 H N -2.256 116.767 119.070 -0.079 0.000 2.326 175 H HA -0.180 4.376 4.556 -0.000 0.000 0.301 175 H C 1.950 177.234 175.328 -0.072 0.000 1.081 175 H CA 1.912 57.887 56.048 -0.122 0.000 1.334 175 H CB -0.431 29.223 29.762 -0.180 0.000 1.385 175 H HN 0.664 nan 8.280 nan 0.000 0.504 176 Y N 1.677 121.893 120.300 -0.141 0.000 2.014 176 Y HA -0.318 4.232 4.550 -0.000 0.000 0.272 176 Y C 2.811 178.597 175.900 -0.191 0.000 1.164 176 Y CA 1.787 59.790 58.100 -0.161 0.000 1.114 176 Y CB 0.060 38.493 38.460 -0.046 0.000 0.961 176 Y HN 0.191 nan 8.280 nan 0.000 0.489 177 K N -0.014 120.377 120.400 -0.016 0.000 2.032 177 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 177 K C 2.286 178.824 176.600 -0.103 0.000 1.048 177 K CA 0.983 57.207 56.287 -0.106 0.000 0.927 177 K CB -0.433 31.994 32.500 -0.122 0.000 0.712 177 K HN 0.414 nan 8.250 nan 0.000 0.441 178 A N 1.507 124.220 122.820 -0.178 0.000 1.869 178 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 178 A C 2.547 180.011 177.584 -0.199 0.000 1.203 178 A CA 2.000 53.880 52.037 -0.262 0.000 0.638 178 A CB -1.275 17.509 19.000 -0.360 0.000 0.831 178 A HN 0.456 nan 8.150 nan 0.000 0.450 179 C N -0.972 118.147 119.300 -0.301 0.000 2.413 179 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 179 C C 2.670 177.602 174.990 -0.097 0.000 1.228 179 C CA 1.128 59.977 59.018 -0.280 0.000 1.731 179 C CB -1.671 25.788 27.740 -0.469 0.000 2.042 179 C HN 0.644 nan 8.230 nan 0.000 0.468 180 L N -0.532 120.671 121.223 -0.034 0.000 2.013 180 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 180 L C 2.497 179.380 176.870 0.023 0.000 1.073 180 L CA 2.304 57.148 54.840 0.007 0.000 0.753 180 L CB -0.851 41.206 42.059 -0.003 0.000 0.890 180 L HN 0.500 nan 8.230 nan 0.000 0.432 181 Y N 0.410 120.653 120.300 -0.095 0.000 2.145 181 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 181 Y C 2.480 178.351 175.900 -0.049 0.000 1.145 181 Y CA 1.485 59.536 58.100 -0.080 0.000 1.148 181 Y CB -0.214 38.179 38.460 -0.111 0.000 0.981 181 Y HN 0.114 nan 8.280 nan 0.000 0.507 182 A N 0.007 122.939 122.820 0.186 0.000 1.978 182 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 182 A C 2.041 179.712 177.584 0.145 0.000 1.170 182 A CA 1.798 53.926 52.037 0.151 0.000 0.636 182 A CB -1.470 17.569 19.000 0.067 0.000 0.810 182 A HN 1.171 nan 8.150 nan 0.000 0.448 183 G N -2.142 106.713 108.800 0.090 0.000 2.148 183 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.203 183 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.203 183 G C -0.005 175.017 174.900 0.203 0.000 0.993 183 G CA -0.072 45.102 45.100 0.122 0.000 0.661 183 G HN 0.345 nan 8.290 nan 0.000 0.518 184 I N 1.368 122.007 120.570 0.116 0.000 2.618 184 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 184 I C 0.827 176.961 176.117 0.028 0.000 1.146 184 I CA -0.337 60.986 61.300 0.038 0.000 1.425 184 I CB 0.590 38.498 38.000 -0.154 0.000 1.383 184 I HN 0.176 nan 8.210 nan 0.000 0.562 185 N N 6.850 125.574 118.700 0.039 0.000 2.605 185 N HA 0.118 4.858 4.740 -0.000 0.000 0.282 185 N C -0.471 175.042 175.510 0.005 0.000 1.206 185 N CA 0.046 53.101 53.050 0.008 0.000 1.074 185 N CB -0.151 38.322 38.487 -0.023 0.000 1.434 185 N HN 0.550 nan 8.380 nan 0.000 0.506 186 I N 1.868 122.449 120.570 0.018 0.000 2.365 186 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 186 I C 1.150 177.300 176.117 0.056 0.000 1.004 186 I CA -0.048 61.267 61.300 0.025 0.000 1.311 186 I CB 0.920 38.905 38.000 -0.026 0.000 1.401 186 I HN 0.545 nan 8.210 nan 0.000 0.491 187 S N 4.761 120.476 115.700 0.024 0.000 2.502 187 S HA 0.536 5.006 4.470 -0.000 0.000 0.215 187 S C 0.490 175.114 174.600 0.040 0.000 1.009 187 S CA 0.241 58.461 58.200 0.033 0.000 0.908 187 S CB 0.326 63.525 63.200 -0.001 0.000 0.801 187 S HN 0.975 nan 8.310 nan 0.000 0.505 188 G N 0.796 109.549 108.800 -0.078 0.000 2.340 188 G HA2 0.444 4.404 3.960 -0.000 0.000 0.298 188 G HA3 0.444 4.404 3.960 -0.000 0.000 0.298 188 G C -1.477 173.291 174.900 -0.219 0.000 1.498 188 G CA -0.514 44.510 45.100 -0.127 0.000 0.847 188 G HN 0.861 nan 8.290 nan 0.000 0.594 189 I N -1.654 118.816 120.570 -0.167 0.000 3.174 189 I HA 0.988 5.158 4.170 -0.000 0.000 0.313 189 I C -0.973 175.193 176.117 0.082 0.000 1.155 189 I CA -1.449 59.838 61.300 -0.023 0.000 0.977 189 I CB 2.882 40.845 38.000 -0.062 0.000 1.248 189 I HN 0.950 nan 8.210 nan 0.000 0.453 190 N N 0.583 119.377 118.700 0.157 0.000 3.049 190 N HA 0.452 5.192 4.740 -0.000 0.000 0.244 190 N C -0.824 174.720 175.510 0.057 0.000 1.203 190 N CA -0.824 52.274 53.050 0.079 0.000 0.945 190 N CB 1.233 39.674 38.487 -0.077 0.000 1.616 190 N HN 1.012 nan 8.380 nan 0.000 0.505 191 G N 0.623 109.305 108.800 -0.196 0.000 2.313 191 G HA2 0.226 4.186 3.960 -0.000 0.000 0.250 191 G HA3 0.226 4.186 3.960 -0.000 0.000 0.250 191 G C -0.201 174.357 174.900 -0.571 0.000 1.281 191 G CA -0.053 44.544 45.100 -0.838 0.000 0.917 191 G HN 0.560 nan 8.290 nan 0.000 0.501 192 E N 1.003 120.884 120.200 -0.533 0.000 2.359 192 E HA 0.163 4.513 4.350 -0.000 0.000 0.255 192 E C 1.794 178.383 176.600 -0.019 0.000 1.191 192 E CA -0.756 55.538 56.400 -0.177 0.000 0.952 192 E CB 1.395 30.997 29.700 -0.163 0.000 1.152 192 E HN 0.119 nan 8.360 nan 0.000 0.496 193 V N 0.670 120.677 119.914 0.156 0.000 2.343 193 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 193 V C 1.611 177.832 176.094 0.212 0.000 1.051 193 V CA 1.393 63.818 62.300 0.210 0.000 1.036 193 V CB -0.286 31.629 31.823 0.153 0.000 0.654 193 V HN 0.562 nan 8.190 nan 0.000 0.451 194 M N 3.228 122.900 119.600 0.119 0.000 2.162 194 M HA 0.264 4.744 4.480 -0.000 0.000 0.356 194 M C -2.423 173.845 176.300 -0.054 0.000 1.303 194 M CA -1.807 53.572 55.300 0.131 0.000 1.116 194 M CB 1.307 33.973 32.600 0.110 0.000 1.632 194 M HN 0.001 nan 8.290 nan 0.000 0.469 195 P HA 0.066 nan 4.420 nan 0.000 0.263 195 P C 0.470 177.824 177.300 0.090 0.000 1.195 195 P CA 1.098 64.011 63.100 -0.311 0.000 0.762 195 P CB 0.422 31.604 31.700 -0.862 0.000 0.799 196 G N 1.686 110.535 108.800 0.081 0.000 2.176 196 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 196 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 196 G C -0.012 174.824 174.900 -0.106 0.000 0.986 196 G CA -0.074 45.062 45.100 0.059 0.000 0.643 196 G HN 0.693 nan 8.290 nan 0.000 0.522 197 Q N -0.769 118.847 119.800 -0.306 0.000 2.274 197 Q HA 0.657 4.996 4.340 -0.000 0.000 0.260 197 Q C -0.871 174.738 176.000 -0.652 0.000 0.974 197 Q CA -1.011 54.573 55.803 -0.365 0.000 0.876 197 Q CB 1.205 29.786 28.738 -0.262 0.000 1.297 197 Q HN 0.330 nan 8.270 nan 0.000 0.446 198 W N 1.002 121.936 121.300 -0.610 0.000 3.047 198 W HA 0.478 5.138 4.660 -0.000 0.000 0.341 198 W C -0.849 175.306 176.519 -0.606 0.000 1.225 198 W CA -0.545 56.439 57.345 -0.602 0.000 1.150 198 W CB 1.802 30.895 29.460 -0.611 0.000 1.470 198 W HN 0.582 nan 8.180 nan 0.000 0.578 199 E N 1.128 121.378 120.200 0.083 0.000 2.340 199 E HA 0.615 4.965 4.350 -0.000 0.000 0.273 199 E C -1.696 175.077 176.600 0.289 0.000 0.891 199 E CA -0.798 55.656 56.400 0.090 0.000 0.757 199 E CB 2.011 31.708 29.700 -0.005 0.000 1.231 199 E HN 0.275 nan 8.360 nan 0.000 0.439 200 F N 0.311 120.363 119.950 0.170 0.000 2.613 200 F HA 0.599 5.126 4.527 -0.000 0.000 0.310 200 F C -1.466 174.334 175.800 -0.000 0.000 1.085 200 F CA -0.908 57.121 58.000 0.048 0.000 0.945 200 F CB 1.396 40.441 39.000 0.077 0.000 1.298 200 F HN 0.211 nan 8.300 nan 0.000 0.455 201 Q N 1.934 121.820 119.800 0.143 0.000 2.331 201 Q HA 0.586 4.926 4.340 -0.000 0.000 0.267 201 Q C -1.101 174.978 176.000 0.131 0.000 1.006 201 Q CA -0.907 54.921 55.803 0.043 0.000 0.818 201 Q CB 2.424 31.159 28.738 -0.004 0.000 1.276 201 Q HN 0.677 nan 8.270 nan 0.000 0.450 202 V N 3.256 123.237 119.914 0.110 0.000 2.352 202 V HA 0.316 4.436 4.120 -0.000 0.000 0.253 202 V C 0.906 176.997 176.094 -0.005 0.000 1.083 202 V CA -0.134 62.213 62.300 0.078 0.000 0.993 202 V CB 0.039 31.910 31.823 0.079 0.000 1.111 202 V HN 0.888 nan 8.190 nan 0.000 0.490 203 G N 7.283 116.069 108.800 -0.023 0.000 2.794 203 G HA2 0.134 4.093 3.960 -0.000 0.000 0.249 203 G HA3 0.134 4.093 3.960 -0.000 0.000 0.249 203 G C -2.174 172.640 174.900 -0.145 0.000 1.236 203 G CA -0.780 44.273 45.100 -0.078 0.000 0.880 203 G HN 0.584 nan 8.290 nan 0.000 0.586 204 P HA 0.065 nan 4.420 nan 0.000 0.257 204 P C -0.496 176.531 177.300 -0.456 0.000 1.189 204 P CA 0.522 63.388 63.100 -0.390 0.000 0.780 204 P CB 0.551 31.867 31.700 -0.641 0.000 0.772 205 S N 2.042 117.586 115.700 -0.259 0.000 2.542 205 S HA 0.434 4.904 4.470 -0.000 0.000 0.293 205 S C -0.332 174.234 174.600 -0.056 0.000 1.089 205 S CA -0.793 57.301 58.200 -0.177 0.000 0.961 205 S CB 1.915 65.076 63.200 -0.066 0.000 1.062 205 S HN 0.398 nan 8.310 nan 0.000 0.483 206 V N 2.578 122.464 119.914 -0.046 0.000 2.407 206 V HA 0.806 4.926 4.120 -0.000 0.000 0.278 206 V C 0.808 176.881 176.094 -0.034 0.000 1.037 206 V CA 0.823 63.171 62.300 0.080 0.000 0.900 206 V CB -0.031 31.877 31.823 0.141 0.000 0.983 206 V HN 1.266 nan 8.190 nan 0.000 0.459 207 G N 5.598 114.326 108.800 -0.119 0.000 2.634 207 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.309 207 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.309 207 G C 0.639 174.928 174.900 -1.018 0.000 1.265 207 G CA 0.999 45.476 45.100 -1.040 0.000 0.998 207 G HN 1.354 nan 8.290 nan 0.000 0.551 208 I N 2.015 122.155 120.570 -0.716 0.000 2.145 208 I HA -0.207 3.963 4.170 -0.000 0.000 0.244 208 I C 3.223 179.347 176.117 0.012 0.000 1.075 208 I CA 3.039 64.255 61.300 -0.139 0.000 1.332 208 I CB -0.695 37.356 38.000 0.084 0.000 1.033 208 I HN 0.975 nan 8.210 nan 0.000 0.410 209 S N -1.442 114.252 115.700 -0.009 0.000 2.440 209 S HA -0.220 4.249 4.470 -0.000 0.000 0.240 209 S C 2.169 176.804 174.600 0.058 0.000 1.014 209 S CA 1.540 59.779 58.200 0.065 0.000 0.980 209 S CB -0.976 62.246 63.200 0.038 0.000 0.775 209 S HN 0.544 nan 8.310 nan 0.000 0.499 210 S N 1.732 117.421 115.700 -0.018 0.000 2.338 210 S HA 0.042 4.512 4.470 -0.000 0.000 0.218 210 S C 2.157 176.716 174.600 -0.068 0.000 1.032 210 S CA 1.426 59.600 58.200 -0.044 0.000 0.999 210 S CB -1.405 61.748 63.200 -0.077 0.000 0.905 210 S HN 0.751 nan 8.310 nan 0.000 0.439 211 G N 1.194 109.960 108.800 -0.057 0.000 2.513 211 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.219 211 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.219 211 G C 1.151 176.009 174.900 -0.070 0.000 1.160 211 G CA 1.458 46.450 45.100 -0.178 0.000 0.767 211 G HN 0.524 nan 8.290 nan 0.000 0.571 212 D N 0.058 120.621 120.400 0.271 0.000 2.097 212 D HA -0.068 4.572 4.640 -0.000 0.000 0.195 212 D C 2.651 179.087 176.300 0.226 0.000 0.989 212 D CA 1.028 55.244 54.000 0.359 0.000 0.827 212 D CB -0.327 40.703 40.800 0.382 0.000 0.966 212 D HN 0.405 nan 8.370 nan 0.000 0.456 213 Q N -0.052 119.838 119.800 0.150 0.000 2.050 213 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 213 Q C 2.347 178.310 176.000 -0.061 0.000 0.980 213 Q CA 0.832 56.649 55.803 0.023 0.000 0.840 213 Q CB -0.002 28.771 28.738 0.059 0.000 0.898 213 Q HN 0.102 nan 8.270 nan 0.000 0.424 214 V N -0.382 119.479 119.914 -0.089 0.000 2.287 214 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 214 V C 1.662 177.626 176.094 -0.216 0.000 1.053 214 V CA 1.970 64.170 62.300 -0.167 0.000 1.027 214 V CB -0.665 30.962 31.823 -0.326 0.000 0.646 214 V HN 0.502 nan 8.190 nan 0.000 0.447 215 W N -0.342 120.847 121.300 -0.184 0.000 2.315 215 W HA -0.202 4.457 4.660 -0.000 0.000 0.323 215 W C 2.450 178.921 176.519 -0.080 0.000 1.233 215 W CA 1.595 58.846 57.345 -0.156 0.000 1.267 215 W CB -0.826 28.537 29.460 -0.162 0.000 1.160 215 W HN 0.002 nan 8.180 nan 0.000 0.474 216 V N 0.580 120.563 119.914 0.115 0.000 2.594 216 V HA -0.302 3.818 4.120 -0.000 0.000 0.253 216 V C 2.213 178.291 176.094 -0.027 0.000 1.069 216 V CA 1.763 64.042 62.300 -0.034 0.000 1.082 216 V CB -1.569 30.007 31.823 -0.412 0.000 0.680 216 V HN 0.292 nan 8.190 nan 0.000 0.469 217 A N -0.009 122.772 122.820 -0.065 0.000 1.898 217 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 217 A C 2.411 180.047 177.584 0.087 0.000 1.181 217 A CA 1.580 53.570 52.037 -0.078 0.000 0.620 217 A CB -0.433 18.517 19.000 -0.085 0.000 0.819 217 A HN 0.485 nan 8.150 nan 0.000 0.442 218 R N -2.299 118.270 120.500 0.115 0.000 2.092 218 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 218 R C 2.118 178.520 176.300 0.170 0.000 1.119 218 R CA 1.551 57.721 56.100 0.117 0.000 0.970 218 R CB -0.433 29.830 30.300 -0.062 0.000 0.864 218 R HN 0.720 nan 8.270 nan 0.000 0.440 219 Y N 1.456 121.806 120.300 0.083 0.000 2.133 219 Y HA -0.165 4.385 4.550 -0.000 0.000 0.287 219 Y C 1.962 177.921 175.900 0.098 0.000 1.134 219 Y CA 1.473 59.618 58.100 0.074 0.000 1.133 219 Y CB -0.197 38.298 38.460 0.059 0.000 0.987 219 Y HN -0.097 nan 8.280 nan 0.000 0.502 220 I N -0.298 120.407 120.570 0.224 0.000 2.208 220 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 220 I C 2.358 178.586 176.117 0.186 0.000 1.097 220 I CA 1.408 62.850 61.300 0.238 0.000 1.363 220 I CB -0.583 37.489 38.000 0.121 0.000 1.051 220 I HN 0.339 nan 8.210 nan 0.000 0.413 221 L N 1.097 122.378 121.223 0.097 0.000 1.989 221 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 221 L C 2.513 179.291 176.870 -0.153 0.000 1.071 221 L CA 2.089 56.813 54.840 -0.193 0.000 0.749 221 L CB -0.591 41.171 42.059 -0.495 0.000 0.890 221 L HN 0.202 nan 8.230 nan 0.000 0.431 222 E N -1.130 118.993 120.200 -0.129 0.000 2.077 222 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 222 E C 2.256 178.717 176.600 -0.231 0.000 0.989 222 E CA 0.781 57.084 56.400 -0.161 0.000 0.800 222 E CB -0.023 29.614 29.700 -0.106 0.000 0.746 222 E HN 0.318 nan 8.360 nan 0.000 0.452 223 R N 0.204 120.498 120.500 -0.343 0.000 2.127 223 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 223 R C 2.305 178.431 176.300 -0.289 0.000 1.134 223 R CA 0.970 56.793 56.100 -0.461 0.000 0.975 223 R CB -0.423 29.390 30.300 -0.813 0.000 0.865 223 R HN 0.398 nan 8.270 nan 0.000 0.447 224 I N 0.402 120.924 120.570 -0.080 0.000 2.333 224 I HA -0.221 3.949 4.170 -0.000 0.000 0.246 224 I C 2.508 178.585 176.117 -0.067 0.000 1.106 224 I CA 1.600 62.906 61.300 0.009 0.000 1.411 224 I CB -0.511 37.543 38.000 0.090 0.000 1.082 224 I HN 0.252 nan 8.210 nan 0.000 0.420 225 T N -1.719 112.772 114.554 -0.105 0.000 2.746 225 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 225 T C 1.730 176.366 174.700 -0.107 0.000 1.039 225 T CA 1.462 63.500 62.100 -0.104 0.000 1.142 225 T CB -0.517 68.278 68.868 -0.122 0.000 0.866 225 T HN 0.377 nan 8.240 nan 0.000 0.444 226 E N 0.864 120.982 120.200 -0.137 0.000 2.114 226 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 226 E C 2.165 178.697 176.600 -0.114 0.000 1.008 226 E CA 1.737 58.054 56.400 -0.138 0.000 0.810 226 E CB -0.340 29.248 29.700 -0.186 0.000 0.739 226 E HN 0.686 nan 8.360 nan 0.000 0.456 227 I N 0.367 120.870 120.570 -0.111 0.000 2.315 227 I HA -0.206 3.963 4.170 -0.000 0.000 0.248 227 I C 2.354 178.437 176.117 -0.057 0.000 1.117 227 I CA 0.934 62.187 61.300 -0.079 0.000 1.404 227 I CB -0.263 37.705 38.000 -0.054 0.000 1.071 227 I HN 0.114 nan 8.210 nan 0.000 0.419 228 A N 0.504 123.290 122.820 -0.055 0.000 2.238 228 A HA 0.269 4.589 4.320 -0.000 0.000 0.208 228 A C 1.746 179.303 177.584 -0.045 0.000 1.177 228 A CA 0.693 52.704 52.037 -0.044 0.000 0.804 228 A CB -0.684 18.291 19.000 -0.042 0.000 0.823 228 A HN 0.543 nan 8.150 nan 0.000 0.482 229 G N -0.879 107.887 108.800 -0.056 0.000 2.314 229 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.292 229 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.292 229 G C -0.109 174.757 174.900 -0.056 0.000 1.059 229 G CA 0.464 45.531 45.100 -0.055 0.000 0.982 229 G HN 0.886 nan 8.290 nan 0.000 0.505 230 V N -0.783 119.091 119.914 -0.066 0.000 2.962 230 V HA 0.709 4.829 4.120 -0.000 0.000 0.313 230 V C 0.319 176.360 176.094 -0.089 0.000 1.099 230 V CA -0.856 61.402 62.300 -0.070 0.000 0.971 230 V CB 2.419 34.207 31.823 -0.059 0.000 1.028 230 V HN 0.355 nan 8.190 nan 0.000 0.430 231 V N 3.573 123.428 119.914 -0.099 0.000 2.547 231 V HA 0.576 4.696 4.120 -0.000 0.000 0.299 231 V C -0.304 175.701 176.094 -0.149 0.000 1.040 231 V CA -0.657 61.572 62.300 -0.118 0.000 0.913 231 V CB 1.817 33.574 31.823 -0.110 0.000 0.992 231 V HN 0.668 nan 8.190 nan 0.000 0.449 232 V N 1.630 121.427 119.914 -0.194 0.000 2.532 232 V HA 0.816 4.936 4.120 -0.000 0.000 0.295 232 V C 0.135 176.009 176.094 -0.366 0.000 1.041 232 V CA -0.439 61.682 62.300 -0.298 0.000 0.926 232 V CB 1.343 32.889 31.823 -0.461 0.000 0.992 232 V HN 0.974 nan 8.190 nan 0.000 0.457 233 T N -0.122 114.195 114.554 -0.396 0.000 2.863 233 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 233 T C -0.288 174.115 174.700 -0.494 0.000 1.009 233 T CA -0.338 61.538 62.100 -0.373 0.000 0.989 233 T CB 1.562 70.316 68.868 -0.189 0.000 1.004 233 T HN 0.371 nan 8.240 nan 0.000 0.455 234 F N 0.098 120.039 119.950 -0.014 0.000 2.660 234 F HA 0.232 4.759 4.527 -0.000 0.000 0.302 234 F C 1.376 177.158 175.800 -0.030 0.000 1.103 234 F CA -0.823 57.163 58.000 -0.022 0.000 1.340 234 F CB 0.323 39.297 39.000 -0.044 0.000 1.048 234 F HN 0.603 nan 8.300 nan 0.000 0.551 235 D N 3.621 124.056 120.400 0.058 0.000 2.434 235 D HA -0.027 4.613 4.640 -0.000 0.000 0.252 235 D C -1.406 174.904 176.300 0.016 0.000 1.185 235 D CA -1.116 52.902 54.000 0.030 0.000 0.886 235 D CB 1.414 42.209 40.800 -0.009 0.000 1.148 235 D HN 0.053 nan 8.370 nan 0.000 0.483 236 P HA -0.129 nan 4.420 nan 0.000 0.218 236 P C 0.133 177.443 177.300 0.016 0.000 1.148 236 P CA 1.190 64.307 63.100 0.028 0.000 0.822 236 P CB 0.322 32.048 31.700 0.043 0.000 0.784 237 K N -0.564 119.842 120.400 0.010 0.000 2.764 237 K HA 0.303 4.623 4.320 -0.000 0.000 0.239 237 K C -2.421 174.170 176.600 -0.015 0.000 1.048 237 K CA -1.501 54.789 56.287 0.005 0.000 1.057 237 K CB 1.206 33.727 32.500 0.036 0.000 1.251 237 K HN -0.225 nan 8.250 nan 0.000 0.524 238 P HA 0.074 nan 4.420 nan 0.000 0.222 238 P C -0.193 177.030 177.300 -0.129 0.000 1.157 238 P CA 0.299 63.327 63.100 -0.119 0.000 0.816 238 P CB 0.375 31.948 31.700 -0.212 0.000 0.813 239 I N 0.906 121.401 120.570 -0.125 0.000 2.406 239 I HA 0.372 4.541 4.170 -0.000 0.000 0.290 239 I C -2.501 173.701 176.117 0.140 0.000 0.999 239 I CA -3.778 57.491 61.300 -0.052 0.000 1.124 239 I CB 1.026 38.882 38.000 -0.240 0.000 1.289 239 I HN -0.212 nan 8.210 nan 0.000 0.441 240 P HA 0.478 nan 4.420 nan 0.000 0.272 240 P C 0.454 177.933 177.300 0.298 0.000 1.240 240 P CA 0.369 63.594 63.100 0.210 0.000 0.791 240 P CB 0.803 32.615 31.700 0.185 0.000 0.978 241 G N 1.031 109.950 108.800 0.197 0.000 2.475 241 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.223 241 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.223 241 G C -0.576 174.350 174.900 0.044 0.000 1.201 241 G CA -0.013 45.165 45.100 0.131 0.000 0.962 241 G HN 0.565 nan 8.290 nan 0.000 0.586 242 D N 1.295 121.573 120.400 -0.203 0.000 2.845 242 D HA 0.495 5.135 4.640 -0.000 0.000 0.235 242 D C -0.746 175.057 176.300 -0.828 0.000 1.158 242 D CA 0.031 53.819 54.000 -0.354 0.000 0.990 242 D CB -0.522 40.035 40.800 -0.405 0.000 1.094 242 D HN 0.430 nan 8.370 nan 0.000 0.486 243 W N 0.504 121.676 121.300 -0.213 0.000 3.256 243 W HA 0.327 4.987 4.660 -0.000 0.000 0.324 243 W C 0.005 176.262 176.519 -0.437 0.000 1.196 243 W CA -1.248 55.978 57.345 -0.199 0.000 1.206 243 W CB 0.632 30.104 29.460 0.020 0.000 1.385 243 W HN -0.217 nan 8.180 nan 0.000 0.522 244 N N 0.936 119.605 118.700 -0.052 0.000 2.407 244 N HA 0.305 5.045 4.740 -0.000 0.000 0.250 244 N C 0.489 175.975 175.510 -0.040 0.000 1.236 244 N CA 0.748 53.744 53.050 -0.091 0.000 0.879 244 N CB 0.596 39.104 38.487 0.036 0.000 1.088 244 N HN 0.630 nan 8.380 nan 0.000 0.450 245 G N -0.598 108.188 108.800 -0.023 0.000 2.532 245 G HA2 0.664 4.624 3.960 -0.000 0.000 0.291 245 G HA3 0.664 4.624 3.960 -0.000 0.000 0.291 245 G C -1.181 173.714 174.900 -0.008 0.000 1.349 245 G CA -0.390 44.708 45.100 -0.004 0.000 1.038 245 G HN 0.653 nan 8.290 nan 0.000 0.518 246 A N -1.103 121.708 122.820 -0.014 0.000 2.343 246 A HA 0.829 5.149 4.320 -0.000 0.000 0.308 246 A C 0.156 177.718 177.584 -0.036 0.000 1.092 246 A CA 0.070 52.083 52.037 -0.040 0.000 0.751 246 A CB 1.514 20.488 19.000 -0.043 0.000 1.203 246 A HN 1.428 nan 8.150 nan 0.000 0.452 247 G N -0.165 108.573 108.800 -0.104 0.000 2.644 247 G HA2 0.661 4.621 3.960 -0.000 0.000 0.307 247 G HA3 0.661 4.621 3.960 -0.000 0.000 0.307 247 G C -0.215 174.548 174.900 -0.228 0.000 1.250 247 G CA -0.041 44.989 45.100 -0.117 0.000 0.996 247 G HN 1.627 nan 8.290 nan 0.000 0.489 248 A N 0.464 123.178 122.820 -0.177 0.000 3.150 248 A HA 0.494 4.814 4.320 -0.000 0.000 0.328 248 A C 0.135 177.646 177.584 -0.122 0.000 1.104 248 A CA -0.581 51.324 52.037 -0.221 0.000 0.937 248 A CB -0.910 17.939 19.000 -0.252 0.000 1.073 248 A HN 0.764 nan 8.150 nan 0.000 0.497 249 H N 0.777 119.791 119.070 -0.093 0.000 3.195 249 H HA 0.049 4.605 4.556 -0.000 0.000 0.302 249 H C 0.056 175.342 175.328 -0.070 0.000 0.950 249 H CA 0.645 56.662 56.048 -0.051 0.000 1.398 249 H CB 0.438 30.199 29.762 -0.002 0.000 1.377 249 H HN 0.362 nan 8.280 nan 0.000 0.572 250 T N 5.228 119.823 114.554 0.069 0.000 2.756 250 T HA 0.143 4.493 4.350 -0.000 0.000 0.290 250 T C 0.261 174.999 174.700 0.064 0.000 0.985 250 T CA -0.968 61.156 62.100 0.040 0.000 0.955 250 T CB 0.378 69.249 68.868 0.005 0.000 0.930 250 T HN 0.562 nan 8.240 nan 0.000 0.451 251 N N 2.673 121.399 118.700 0.043 0.000 2.509 251 N HA 0.429 5.169 4.740 -0.000 0.000 0.287 251 N C -1.184 174.327 175.510 0.003 0.000 1.121 251 N CA -0.429 52.611 53.050 -0.017 0.000 0.977 251 N CB 1.969 40.357 38.487 -0.166 0.000 1.167 251 N HN 0.663 nan 8.380 nan 0.000 0.476 252 Y N 0.049 120.166 120.300 -0.305 0.000 2.519 252 Y HA 0.325 4.875 4.550 -0.000 0.000 0.336 252 Y C -1.231 174.510 175.900 -0.265 0.000 1.089 252 Y CA -0.604 57.253 58.100 -0.405 0.000 1.025 252 Y CB 1.517 39.635 38.460 -0.570 0.000 1.318 252 Y HN 0.648 nan 8.280 nan 0.000 0.452 253 S N 2.708 117.966 115.700 -0.736 0.000 2.537 253 S HA 0.699 5.169 4.470 -0.000 0.000 0.271 253 S C -1.189 172.982 174.600 -0.716 0.000 1.148 253 S CA -0.349 57.499 58.200 -0.587 0.000 0.868 253 S CB 1.515 64.626 63.200 -0.148 0.000 1.115 253 S HN 0.919 nan 8.310 nan 0.000 0.461 254 T N -0.256 113.977 114.554 -0.536 0.000 2.950 254 T HA 0.587 4.937 4.350 -0.000 0.000 0.288 254 T C 0.930 175.432 174.700 -0.330 0.000 1.035 254 T CA -0.462 61.413 62.100 -0.375 0.000 1.028 254 T CB 1.426 70.169 68.868 -0.208 0.000 1.109 254 T HN 0.655 nan 8.240 nan 0.000 0.514 255 E N 1.437 121.464 120.200 -0.289 0.000 2.095 255 E HA -0.237 4.113 4.350 -0.000 0.000 0.212 255 E C 2.219 178.711 176.600 -0.179 0.000 1.044 255 E CA 2.643 58.891 56.400 -0.253 0.000 0.857 255 E CB -0.831 28.775 29.700 -0.157 0.000 0.764 255 E HN 0.784 nan 8.360 nan 0.000 0.462 256 S N -0.739 114.890 115.700 -0.118 0.000 2.442 256 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 256 S C 2.067 176.625 174.600 -0.069 0.000 1.007 256 S CA 1.368 59.523 58.200 -0.075 0.000 0.965 256 S CB -0.271 62.904 63.200 -0.041 0.000 0.773 256 S HN 0.251 nan 8.310 nan 0.000 0.504 257 M N 1.341 120.884 119.600 -0.094 0.000 2.349 257 M HA 0.067 4.547 4.480 -0.000 0.000 0.266 257 M C 2.189 178.453 176.300 -0.060 0.000 1.076 257 M CA 0.892 56.159 55.300 -0.056 0.000 1.126 257 M CB -0.117 32.449 32.600 -0.057 0.000 1.392 257 M HN 0.444 nan 8.290 nan 0.000 0.440 258 R N -0.344 120.082 120.500 -0.124 0.000 2.312 258 R HA 0.231 4.571 4.340 -0.000 0.000 0.205 258 R C 0.795 177.044 176.300 -0.085 0.000 0.904 258 R CA -0.012 56.021 56.100 -0.112 0.000 1.052 258 R CB 0.127 30.308 30.300 -0.199 0.000 1.014 258 R HN 0.118 nan 8.270 nan 0.000 0.503 259 K N 1.567 121.918 120.400 -0.082 0.000 2.155 259 K HA 0.063 4.383 4.320 -0.000 0.000 0.237 259 K C -0.320 176.265 176.600 -0.025 0.000 1.040 259 K CA -0.562 55.693 56.287 -0.053 0.000 0.912 259 K CB 0.684 33.150 32.500 -0.056 0.000 1.137 259 K HN -0.207 nan 8.250 nan 0.000 0.498 260 E N -0.081 120.111 120.200 -0.015 0.000 2.452 260 E HA 0.058 4.408 4.350 -0.000 0.000 0.261 260 E C -0.039 176.566 176.600 0.009 0.000 0.987 260 E CA 1.567 57.967 56.400 -0.001 0.000 0.926 260 E CB 0.298 29.998 29.700 0.001 0.000 0.934 260 E HN 0.671 nan 8.360 nan 0.000 0.452 261 G N 3.136 111.952 108.800 0.026 0.000 2.366 261 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.299 261 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.299 261 G C 0.840 175.766 174.900 0.044 0.000 1.020 261 G CA 0.513 45.639 45.100 0.044 0.000 1.026 261 G HN 0.740 nan 8.290 nan 0.000 0.512 262 G N -0.848 107.983 108.800 0.051 0.000 2.511 262 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.217 262 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.217 262 G C 1.298 176.265 174.900 0.111 0.000 1.133 262 G CA 1.189 46.318 45.100 0.048 0.000 0.792 262 G HN 0.558 nan 8.290 nan 0.000 0.539 263 Y N 1.757 122.042 120.300 -0.025 0.000 2.384 263 Y HA -0.052 4.497 4.550 -0.000 0.000 0.289 263 Y C 2.411 178.287 175.900 -0.040 0.000 1.152 263 Y CA 0.930 59.013 58.100 -0.028 0.000 1.258 263 Y CB 0.128 38.580 38.460 -0.013 0.000 0.979 263 Y HN 0.195 nan 8.280 nan 0.000 0.549 264 E N -0.817 119.367 120.200 -0.026 0.000 2.158 264 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 264 E C 2.391 178.934 176.600 -0.094 0.000 0.982 264 E CA 1.206 57.537 56.400 -0.116 0.000 0.823 264 E CB -0.376 29.286 29.700 -0.064 0.000 0.766 264 E HN 0.389 nan 8.360 nan 0.000 0.468 265 V N 1.236 121.129 119.914 -0.035 0.000 2.548 265 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 265 V C 2.390 178.467 176.094 -0.028 0.000 1.055 265 V CA 0.957 63.245 62.300 -0.021 0.000 1.065 265 V CB -0.494 31.332 31.823 0.004 0.000 0.681 265 V HN 0.135 nan 8.190 nan 0.000 0.462 266 I N 0.148 120.706 120.570 -0.019 0.000 2.113 266 I HA -0.254 3.916 4.170 -0.000 0.000 0.238 266 I C 2.668 178.599 176.117 -0.309 0.000 1.070 266 I CA 1.799 63.058 61.300 -0.067 0.000 1.332 266 I CB -0.397 37.665 38.000 0.103 0.000 1.044 266 I HN 0.232 nan 8.210 nan 0.000 0.402 267 K N 0.808 120.993 120.400 -0.358 0.000 2.113 267 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 267 K C 2.206 178.622 176.600 -0.306 0.000 1.047 267 K CA 1.592 57.605 56.287 -0.457 0.000 0.928 267 K CB -0.313 31.954 32.500 -0.388 0.000 0.716 267 K HN 0.354 nan 8.250 nan 0.000 0.446 268 A N 1.505 124.210 122.820 -0.193 0.000 1.902 268 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 268 A C 2.377 179.907 177.584 -0.091 0.000 1.181 268 A CA 1.895 53.865 52.037 -0.111 0.000 0.623 268 A CB -0.678 18.283 19.000 -0.064 0.000 0.818 268 A HN 0.346 nan 8.150 nan 0.000 0.443 269 A N 0.049 122.809 122.820 -0.100 0.000 1.855 269 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 269 A C 2.109 179.605 177.584 -0.145 0.000 1.191 269 A CA 1.460 53.476 52.037 -0.035 0.000 0.613 269 A CB -0.692 18.356 19.000 0.079 0.000 0.829 269 A HN 0.479 nan 8.150 nan 0.000 0.442 270 I N -0.530 119.797 120.570 -0.405 0.000 2.194 270 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 270 I C 2.573 178.559 176.117 -0.218 0.000 1.093 270 I CA 1.869 62.926 61.300 -0.404 0.000 1.355 270 I CB -0.376 37.162 38.000 -0.771 0.000 1.046 270 I HN 0.334 nan 8.210 nan 0.000 0.413 271 E N 1.518 121.598 120.200 -0.200 0.000 2.070 271 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 271 E C 2.073 178.621 176.600 -0.087 0.000 1.004 271 E CA 1.657 57.987 56.400 -0.115 0.000 0.805 271 E CB -0.092 29.565 29.700 -0.071 0.000 0.744 271 E HN 0.343 nan 8.360 nan 0.000 0.451 272 K N -0.182 120.215 120.400 -0.005 0.000 2.097 272 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 272 K C 2.325 178.904 176.600 -0.035 0.000 1.049 272 K CA 1.221 57.593 56.287 0.142 0.000 0.933 272 K CB -0.267 32.390 32.500 0.261 0.000 0.717 272 K HN 0.197 nan 8.250 nan 0.000 0.442 273 L N 1.219 122.375 121.223 -0.111 0.000 2.141 273 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 273 L C 2.629 179.235 176.870 -0.439 0.000 1.094 273 L CA 1.121 55.857 54.840 -0.174 0.000 0.763 273 L CB -0.290 41.830 42.059 0.101 0.000 0.908 273 L HN 0.195 nan 8.230 nan 0.000 0.437 274 K N 0.640 120.562 120.400 -0.797 0.000 2.097 274 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 274 K C 2.055 178.339 176.600 -0.526 0.000 1.049 274 K CA 1.189 56.708 56.287 -1.279 0.000 0.933 274 K CB -0.016 31.851 32.500 -1.056 0.000 0.717 274 K HN 0.272 nan 8.250 nan 0.000 0.442 275 L N 0.131 121.178 121.223 -0.293 0.000 2.141 275 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 275 L C 1.897 178.647 176.870 -0.200 0.000 1.094 275 L CA 0.993 55.754 54.840 -0.132 0.000 0.763 275 L CB -0.161 41.954 42.059 0.093 0.000 0.908 275 L HN 0.097 nan 8.230 nan 0.000 0.437 276 R N -1.637 118.648 120.500 -0.358 0.000 2.509 276 R HA 0.055 4.395 4.340 -0.000 0.000 0.300 276 R C 1.652 177.729 176.300 -0.371 0.000 0.985 276 R CA -0.160 55.661 56.100 -0.465 0.000 1.092 276 R CB -0.090 29.727 30.300 -0.804 0.000 1.237 276 R HN 0.326 nan 8.270 nan 0.000 0.546 277 H N 2.265 121.156 119.070 -0.298 0.000 2.289 277 H HA -0.207 4.349 4.556 -0.000 0.000 0.294 277 H C 1.570 176.847 175.328 -0.085 0.000 1.095 277 H CA 2.040 58.026 56.048 -0.105 0.000 1.256 277 H CB 0.446 30.238 29.762 0.051 0.000 1.359 277 H HN -0.056 nan 8.280 nan 0.000 0.487 278 K N 0.603 121.040 120.400 0.062 0.000 2.052 278 K HA -0.183 4.137 4.320 -0.000 0.000 0.215 278 K C 2.272 178.819 176.600 -0.088 0.000 1.053 278 K CA 2.400 58.696 56.287 0.015 0.000 0.934 278 K CB -0.179 32.333 32.500 0.020 0.000 0.717 278 K HN 0.620 nan 8.250 nan 0.000 0.450 279 E N -1.418 118.712 120.200 -0.117 0.000 2.371 279 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 279 E C 1.773 178.329 176.600 -0.073 0.000 1.012 279 E CA 0.915 57.259 56.400 -0.094 0.000 0.860 279 E CB -0.309 29.331 29.700 -0.100 0.000 0.811 279 E HN 0.583 nan 8.360 nan 0.000 0.502 280 H N 0.760 119.613 119.070 -0.361 0.000 2.343 280 H HA 0.045 4.600 4.556 -0.000 0.000 0.303 280 H C 2.190 177.032 175.328 -0.809 0.000 1.068 280 H CA 0.697 56.367 56.048 -0.629 0.000 1.359 280 H CB 0.328 29.643 29.762 -0.746 0.000 1.402 280 H HN 0.044 nan 8.280 nan 0.000 0.515 281 I N 1.247 121.505 120.570 -0.520 0.000 2.185 281 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 281 I C 2.722 178.768 176.117 -0.119 0.000 1.088 281 I CA 1.191 62.303 61.300 -0.315 0.000 1.347 281 I CB -1.184 36.656 38.000 -0.266 0.000 1.041 281 I HN 0.250 nan 8.210 nan 0.000 0.415 282 A N 0.273 123.032 122.820 -0.101 0.000 2.024 282 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 282 A C 2.292 179.881 177.584 0.007 0.000 1.164 282 A CA 1.922 53.941 52.037 -0.029 0.000 0.643 282 A CB -0.424 18.560 19.000 -0.026 0.000 0.806 282 A HN 0.473 nan 8.150 nan 0.000 0.451 283 A N -2.837 119.988 122.820 0.007 0.000 2.382 283 A HA 0.339 4.659 4.320 -0.000 0.000 0.228 283 A C 1.206 178.921 177.584 0.219 0.000 1.217 283 A CA -0.261 51.827 52.037 0.085 0.000 0.923 283 A CB -0.259 18.777 19.000 0.059 0.000 0.979 283 A HN 0.547 nan 8.150 nan 0.000 0.515 284 Y N 1.169 121.444 120.300 -0.041 0.000 2.506 284 Y HA 0.278 4.828 4.550 -0.000 0.000 0.335 284 Y C 1.317 177.205 175.900 -0.020 0.000 1.218 284 Y CA 0.136 58.212 58.100 -0.041 0.000 1.260 284 Y CB -0.265 38.176 38.460 -0.033 0.000 1.085 284 Y HN 0.482 nan 8.280 nan 0.000 0.495 285 G N 1.875 110.749 108.800 0.124 0.000 2.895 285 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 285 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 285 G C -0.743 174.201 174.900 0.074 0.000 1.108 285 G CA -0.795 44.348 45.100 0.071 0.000 0.761 285 G HN 0.398 nan 8.290 nan 0.000 0.611 286 E N 1.079 121.316 120.200 0.063 0.000 2.343 286 E HA 0.584 4.934 4.350 -0.000 0.000 0.269 286 E C 1.203 177.836 176.600 0.056 0.000 1.047 286 E CA -0.192 56.242 56.400 0.058 0.000 0.874 286 E CB 1.508 31.240 29.700 0.053 0.000 1.033 286 E HN 2.403 nan 8.360 nan 0.000 0.409 287 G N 2.973 111.806 108.800 0.054 0.000 2.194 287 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.236 287 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.236 287 G C 0.800 175.735 174.900 0.059 0.000 0.987 287 G CA 0.358 45.490 45.100 0.053 0.000 0.635 287 G HN 0.733 nan 8.290 nan 0.000 0.520 288 N N 0.570 119.310 118.700 0.067 0.000 2.272 288 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 288 N C 1.962 177.520 175.510 0.080 0.000 1.014 288 N CA 1.571 54.668 53.050 0.078 0.000 0.870 288 N CB -0.073 38.471 38.487 0.095 0.000 0.975 288 N HN 0.670 nan 8.380 nan 0.000 0.433 289 E N 0.413 120.657 120.200 0.072 0.000 2.160 289 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 289 E C 1.599 178.243 176.600 0.073 0.000 0.991 289 E CA 0.966 57.409 56.400 0.072 0.000 0.810 289 E CB -0.050 29.687 29.700 0.062 0.000 0.742 289 E HN 0.383 nan 8.360 nan 0.000 0.466 290 R N 0.168 120.710 120.500 0.070 0.000 2.193 290 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 290 R C 2.301 178.649 176.300 0.081 0.000 1.055 290 R CA 0.864 57.007 56.100 0.072 0.000 0.995 290 R CB -0.067 30.271 30.300 0.063 0.000 0.893 290 R HN 0.105 nan 8.270 nan 0.000 0.459 291 R N 1.005 121.554 120.500 0.082 0.000 2.055 291 R HA 0.091 4.430 4.340 -0.000 0.000 0.221 291 R C 0.368 176.734 176.300 0.109 0.000 1.154 291 R CA 0.415 56.569 56.100 0.090 0.000 0.975 291 R CB 0.055 30.404 30.300 0.081 0.000 0.869 291 R HN 0.020 nan 8.270 nan 0.000 0.437 292 L N 2.843 124.130 121.223 0.107 0.000 2.462 292 L HA 0.124 4.464 4.340 -0.000 0.000 0.283 292 L C 0.486 177.415 176.870 0.098 0.000 1.166 292 L CA -0.047 54.860 54.840 0.110 0.000 0.964 292 L CB 1.139 43.271 42.059 0.122 0.000 1.294 292 L HN 0.452 nan 8.230 nan 0.000 0.449 293 T N -3.141 111.469 114.554 0.094 0.000 3.043 293 T HA 0.281 4.631 4.350 -0.000 0.000 0.272 293 T C 1.308 176.035 174.700 0.044 0.000 0.990 293 T CA 0.326 62.471 62.100 0.074 0.000 0.897 293 T CB 0.989 69.911 68.868 0.090 0.000 1.111 293 T HN 0.670 nan 8.240 nan 0.000 0.529 294 G N 1.756 110.581 108.800 0.042 0.000 2.268 294 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.240 294 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.240 294 G C 0.262 175.148 174.900 -0.023 0.000 1.010 294 G CA 0.009 45.114 45.100 0.010 0.000 0.618 294 G HN 0.711 nan 8.290 nan 0.000 0.516 295 R N -0.547 119.925 120.500 -0.047 0.000 2.553 295 R HA 0.611 4.951 4.340 -0.000 0.000 0.263 295 R C 0.834 177.080 176.300 -0.091 0.000 1.066 295 R CA -0.361 55.634 56.100 -0.174 0.000 1.135 295 R CB 0.265 30.346 30.300 -0.366 0.000 1.148 295 R HN 0.409 nan 8.270 nan 0.000 0.558 296 H N 0.927 119.997 119.070 -0.000 0.000 2.886 296 H HA -0.139 4.417 4.556 -0.000 0.000 0.294 296 H C -0.774 174.569 175.328 0.025 0.000 1.246 296 H CA 0.912 56.967 56.048 0.012 0.000 1.142 296 H CB -1.710 28.071 29.762 0.032 0.000 1.358 296 H HN 0.864 nan 8.280 nan 0.000 0.406 297 E N -0.981 119.264 120.200 0.075 0.000 2.320 297 E HA -0.191 4.159 4.350 -0.000 0.000 0.234 297 E C 0.159 176.811 176.600 0.086 0.000 1.183 297 E CA 1.058 57.495 56.400 0.061 0.000 0.713 297 E CB -1.142 28.596 29.700 0.062 0.000 1.226 297 E HN 0.765 nan 8.360 nan 0.000 0.382 298 T N -3.367 111.233 114.554 0.077 0.000 2.883 298 T HA 0.791 5.141 4.350 -0.000 0.000 0.296 298 T C -0.261 174.468 174.700 0.048 0.000 1.117 298 T CA -0.532 61.617 62.100 0.081 0.000 1.006 298 T CB 2.275 71.211 68.868 0.114 0.000 1.191 298 T HN 0.389 nan 8.240 nan 0.000 0.508 299 A N 1.008 123.857 122.820 0.049 0.000 2.312 299 A HA 0.643 4.963 4.320 -0.000 0.000 0.326 299 A C -0.054 177.568 177.584 0.063 0.000 1.172 299 A CA -0.658 51.398 52.037 0.032 0.000 0.821 299 A CB 0.443 19.445 19.000 0.003 0.000 1.166 299 A HN 1.003 nan 8.150 nan 0.000 0.493 300 D N 1.246 121.675 120.400 0.048 0.000 2.571 300 D HA 0.020 4.660 4.640 -0.000 0.000 0.231 300 D C 1.238 177.604 176.300 0.110 0.000 1.133 300 D CA 0.397 54.437 54.000 0.065 0.000 0.862 300 D CB 0.217 41.041 40.800 0.041 0.000 1.179 300 D HN 0.377 nan 8.370 nan 0.000 0.474 301 I N 2.119 122.767 120.570 0.129 0.000 2.264 301 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 301 I C 1.751 178.024 176.117 0.260 0.000 1.111 301 I CA 0.914 62.327 61.300 0.187 0.000 1.382 301 I CB -0.477 37.605 38.000 0.137 0.000 1.060 301 I HN 0.373 nan 8.210 nan 0.000 0.418 302 N N 0.555 119.346 118.700 0.151 0.000 2.333 302 N HA -0.018 4.722 4.740 -0.000 0.000 0.178 302 N C 1.059 176.585 175.510 0.028 0.000 1.018 302 N CA 1.285 54.404 53.050 0.114 0.000 0.882 302 N CB -0.182 38.348 38.487 0.071 0.000 0.984 302 N HN 0.530 nan 8.380 nan 0.000 0.434 303 T N -1.704 112.849 114.554 -0.001 0.000 2.922 303 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 303 T C -0.430 174.172 174.700 -0.164 0.000 1.005 303 T CA -0.783 61.281 62.100 -0.060 0.000 1.061 303 T CB 1.525 70.383 68.868 -0.017 0.000 1.007 303 T HN 0.022 nan 8.240 nan 0.000 0.502 304 F N 2.018 121.765 119.950 -0.338 0.000 2.469 304 F HA 0.636 5.163 4.527 -0.000 0.000 0.332 304 F C -0.051 175.727 175.800 -0.037 0.000 1.103 304 F CA -0.192 57.659 58.000 -0.248 0.000 0.979 304 F CB 1.630 40.453 39.000 -0.296 0.000 1.137 304 F HN 1.035 nan 8.300 nan 0.000 0.463 305 S N 5.020 120.469 115.700 -0.418 0.000 2.671 305 S HA 0.717 5.186 4.470 -0.000 0.000 0.277 305 S C -1.672 172.813 174.600 -0.191 0.000 1.165 305 S CA -0.828 57.277 58.200 -0.160 0.000 0.822 305 S CB 2.194 65.327 63.200 -0.112 0.000 1.150 305 S HN 1.050 nan 8.310 nan 0.000 0.479 306 W N -0.033 121.188 121.300 -0.131 0.000 3.479 306 W HA 0.701 5.360 4.660 -0.000 0.000 0.304 306 W C -0.929 175.583 176.519 -0.011 0.000 1.243 306 W CA -0.772 56.527 57.345 -0.078 0.000 1.202 306 W CB 0.867 30.322 29.460 -0.009 0.000 1.346 306 W HN 1.157 nan 8.180 nan 0.000 0.539 307 G N 0.532 109.398 108.800 0.110 0.000 3.022 307 G HA2 0.550 4.510 3.960 -0.000 0.000 0.284 307 G HA3 0.550 4.510 3.960 -0.000 0.000 0.284 307 G C -0.941 174.071 174.900 0.186 0.000 1.375 307 G CA -0.388 44.690 45.100 -0.037 0.000 0.902 307 G HN 0.384 nan 8.290 nan 0.000 0.538 308 V N 0.482 120.459 119.914 0.105 0.000 2.365 308 V HA 0.245 4.365 4.120 -0.000 0.000 0.232 308 V C 2.687 178.837 176.094 0.093 0.000 1.065 308 V CA 1.776 64.164 62.300 0.146 0.000 1.054 308 V CB -0.284 31.612 31.823 0.122 0.000 0.685 308 V HN 0.842 nan 8.190 nan 0.000 0.480 309 A N 0.601 123.450 122.820 0.049 0.000 2.359 309 A HA 0.173 4.493 4.320 -0.000 0.000 0.240 309 A C 0.651 178.250 177.584 0.025 0.000 1.306 309 A CA 0.088 52.147 52.037 0.035 0.000 0.898 309 A CB -0.943 18.068 19.000 0.019 0.000 0.956 309 A HN 0.500 nan 8.150 nan 0.000 0.497 310 N N 0.390 119.108 118.700 0.030 0.000 2.437 310 N HA 0.224 4.964 4.740 -0.000 0.000 0.243 310 N C 0.796 176.309 175.510 0.006 0.000 1.041 310 N CA -0.225 52.829 53.050 0.006 0.000 0.940 310 N CB 0.431 38.910 38.487 -0.014 0.000 1.133 310 N HN 0.276 nan 8.380 nan 0.000 0.506 311 R N 1.846 122.343 120.500 -0.005 0.000 2.240 311 R HA 0.082 4.422 4.340 -0.000 0.000 0.203 311 R C 1.510 177.802 176.300 -0.013 0.000 1.011 311 R CA 0.708 56.802 56.100 -0.011 0.000 1.007 311 R CB 0.215 30.511 30.300 -0.007 0.000 0.911 311 R HN 0.588 nan 8.270 nan 0.000 0.468 312 G N 0.426 109.215 108.800 -0.019 0.000 2.679 312 G HA2 0.030 3.990 3.960 -0.000 0.000 0.212 312 G HA3 0.030 3.990 3.960 -0.000 0.000 0.212 312 G C 0.394 175.277 174.900 -0.027 0.000 1.137 312 G CA 0.324 45.410 45.100 -0.023 0.000 0.787 312 G HN 0.306 nan 8.290 nan 0.000 0.534 313 A N -0.354 122.449 122.820 -0.029 0.000 2.257 313 A HA 0.656 4.975 4.320 -0.000 0.000 0.289 313 A C 1.543 179.094 177.584 -0.055 0.000 1.095 313 A CA 0.194 52.204 52.037 -0.045 0.000 0.836 313 A CB 0.913 19.903 19.000 -0.016 0.000 1.111 313 A HN 0.094 nan 8.150 nan 0.000 0.497 314 S N -1.159 114.461 115.700 -0.134 0.000 2.395 314 S HA 0.096 4.566 4.470 -0.000 0.000 0.225 314 S C 0.513 175.062 174.600 -0.084 0.000 1.027 314 S CA 0.852 58.957 58.200 -0.159 0.000 0.965 314 S CB -0.036 62.916 63.200 -0.413 0.000 0.812 314 S HN 0.503 nan 8.310 nan 0.000 0.482 315 V N 1.329 121.201 119.914 -0.070 0.000 2.735 315 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 315 V C -0.337 175.879 176.094 0.203 0.000 1.061 315 V CA -0.980 61.400 62.300 0.134 0.000 0.913 315 V CB 1.999 33.935 31.823 0.189 0.000 1.005 315 V HN 0.232 nan 8.190 nan 0.000 0.428 316 R N 2.622 123.258 120.500 0.228 0.000 2.628 316 R HA 0.806 5.146 4.340 -0.000 0.000 0.288 316 R C -2.202 174.254 176.300 0.261 0.000 0.980 316 R CA -0.454 55.776 56.100 0.217 0.000 0.891 316 R CB 2.257 32.628 30.300 0.119 0.000 1.188 316 R HN 0.489 nan 8.270 nan 0.000 0.450 317 V N 3.743 123.807 119.914 0.251 0.000 2.350 317 V HA 0.417 4.537 4.120 -0.000 0.000 0.285 317 V C 0.774 176.912 176.094 0.073 0.000 1.014 317 V CA -0.670 61.740 62.300 0.183 0.000 0.831 317 V CB 1.317 33.280 31.823 0.234 0.000 1.000 317 V HN 0.988 nan 8.190 nan 0.000 0.433 318 G N 3.903 112.694 108.800 -0.016 0.000 2.349 318 G HA2 0.018 3.978 3.960 -0.000 0.000 0.232 318 G HA3 0.018 3.978 3.960 -0.000 0.000 0.232 318 G C 1.023 175.882 174.900 -0.067 0.000 1.240 318 G CA -0.207 44.866 45.100 -0.044 0.000 0.870 318 G HN 0.633 nan 8.290 nan 0.000 0.528 319 R N 0.790 121.273 120.500 -0.029 0.000 2.113 319 R HA -0.145 4.195 4.340 -0.000 0.000 0.244 319 R C 2.278 178.533 176.300 -0.075 0.000 1.142 319 R CA 1.762 57.840 56.100 -0.036 0.000 0.953 319 R CB -0.687 29.607 30.300 -0.010 0.000 0.860 319 R HN 0.877 nan 8.270 nan 0.000 0.438 320 E N -0.190 119.967 120.200 -0.072 0.000 2.058 320 E HA -0.165 4.184 4.350 -0.000 0.000 0.194 320 E C 1.669 178.182 176.600 -0.145 0.000 0.997 320 E CA 1.951 58.303 56.400 -0.081 0.000 0.801 320 E CB -0.008 29.666 29.700 -0.044 0.000 0.746 320 E HN 0.429 nan 8.360 nan 0.000 0.450 321 T N -1.224 113.194 114.554 -0.227 0.000 3.085 321 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 321 T C 1.637 176.091 174.700 -0.410 0.000 1.127 321 T CA 1.059 62.985 62.100 -0.291 0.000 1.103 321 T CB 0.120 68.760 68.868 -0.381 0.000 0.921 321 T HN 0.196 nan 8.240 nan 0.000 0.510 322 E N 0.671 120.615 120.200 -0.427 0.000 2.028 322 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 322 E C 2.288 178.671 176.600 -0.361 0.000 0.984 322 E CA 0.796 56.813 56.400 -0.638 0.000 0.800 322 E CB -0.329 29.171 29.700 -0.332 0.000 0.758 322 E HN 0.666 nan 8.360 nan 0.000 0.448 323 Q N 0.190 119.879 119.800 -0.186 0.000 2.226 323 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 323 Q C 1.101 177.053 176.000 -0.082 0.000 0.975 323 Q CA 1.291 57.038 55.803 -0.093 0.000 0.866 323 Q CB -0.048 28.655 28.738 -0.060 0.000 0.915 323 Q HN 0.364 nan 8.270 nan 0.000 0.440 324 N N -1.425 117.207 118.700 -0.114 0.000 2.280 324 N HA 0.072 4.812 4.740 -0.000 0.000 0.192 324 N C 0.640 176.110 175.510 -0.067 0.000 1.109 324 N CA 0.276 53.281 53.050 -0.075 0.000 0.855 324 N CB 0.615 39.062 38.487 -0.067 0.000 0.974 324 N HN 0.340 nan 8.380 nan 0.000 0.482 325 G N 2.147 110.884 108.800 -0.104 0.000 2.200 325 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.268 325 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.268 325 G C -0.112 174.796 174.900 0.013 0.000 0.986 325 G CA 1.237 46.330 45.100 -0.012 0.000 0.677 325 G HN 0.527 nan 8.290 nan 0.000 0.532 326 K N -2.119 118.246 120.400 -0.058 0.000 2.542 326 K HA 0.767 5.087 4.320 -0.000 0.000 0.259 326 K C 0.182 176.737 176.600 -0.074 0.000 0.932 326 K CA -0.571 55.697 56.287 -0.032 0.000 0.820 326 K CB 1.854 34.344 32.500 -0.017 0.000 1.345 326 K HN 1.262 nan 8.250 nan 0.000 0.432 327 G N 1.103 109.872 108.800 -0.051 0.000 2.593 327 G HA2 0.280 4.240 3.960 -0.000 0.000 0.103 327 G HA3 0.280 4.240 3.960 -0.000 0.000 0.103 327 G C -1.999 172.914 174.900 0.022 0.000 1.103 327 G CA -0.084 44.970 45.100 -0.076 0.000 1.109 327 G HN 0.807 nan 8.290 nan 0.000 0.516 328 Y N -0.577 119.760 120.300 0.061 0.000 2.644 328 Y HA 0.866 5.416 4.550 -0.000 0.000 0.338 328 Y C -0.754 175.254 175.900 0.180 0.000 1.119 328 Y CA -2.289 55.845 58.100 0.057 0.000 1.060 328 Y CB 1.150 39.613 38.460 0.004 0.000 1.294 328 Y HN 1.005 nan 8.280 nan 0.000 0.472 329 F N -1.023 119.121 119.950 0.324 0.000 2.611 329 F HA 0.737 5.264 4.527 -0.000 0.000 0.324 329 F C -0.880 175.136 175.800 0.360 0.000 1.061 329 F CA -1.324 56.836 58.000 0.267 0.000 0.954 329 F CB 2.228 41.327 39.000 0.165 0.000 1.301 329 F HN 0.678 nan 8.300 nan 0.000 0.482 330 E N 1.755 122.195 120.200 0.399 0.000 2.141 330 E HA 0.130 4.480 4.350 -0.000 0.000 0.259 330 E C -1.677 175.085 176.600 0.269 0.000 0.883 330 E CA -0.668 55.877 56.400 0.243 0.000 0.744 330 E CB 0.942 30.765 29.700 0.205 0.000 1.150 330 E HN 0.708 nan 8.360 nan 0.000 0.420 331 D N 4.241 124.785 120.400 0.241 0.000 2.352 331 D HA 0.069 4.709 4.640 -0.000 0.000 0.245 331 D C 0.561 176.944 176.300 0.140 0.000 1.224 331 D CA -0.052 54.110 54.000 0.271 0.000 0.879 331 D CB 0.593 41.592 40.800 0.331 0.000 1.057 331 D HN 0.466 nan 8.370 nan 0.000 0.491 332 R N 2.954 123.494 120.500 0.067 0.000 2.310 332 R HA 0.134 4.473 4.340 -0.000 0.000 0.202 332 R C 1.633 178.019 176.300 0.144 0.000 0.933 332 R CA 0.054 56.119 56.100 -0.058 0.000 1.054 332 R CB 0.500 30.650 30.300 -0.250 0.000 0.985 332 R HN 0.315 nan 8.270 nan 0.000 0.489 333 R N 0.906 121.531 120.500 0.209 0.000 2.090 333 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 333 R C -1.581 174.871 176.300 0.253 0.000 1.110 333 R CA 0.362 56.638 56.100 0.294 0.000 0.973 333 R CB -1.200 29.374 30.300 0.456 0.000 0.869 333 R HN 0.141 nan 8.270 nan 0.000 0.440 334 P HA 0.025 nan 4.420 nan 0.000 0.267 334 P C -0.837 176.423 177.300 -0.065 0.000 1.205 334 P CA 0.246 63.186 63.100 -0.267 0.000 0.765 334 P CB 1.053 32.381 31.700 -0.619 0.000 0.828 335 A N 2.989 125.795 122.820 -0.023 0.000 2.313 335 A HA 0.270 4.590 4.320 -0.000 0.000 0.261 335 A C 1.625 179.171 177.584 -0.064 0.000 1.090 335 A CA 0.240 52.274 52.037 -0.006 0.000 0.807 335 A CB -0.259 18.761 19.000 0.033 0.000 1.055 335 A HN 0.586 nan 8.150 nan 0.000 0.492 336 S N 0.763 116.440 115.700 -0.038 0.000 2.440 336 S HA -0.203 4.267 4.470 -0.000 0.000 0.240 336 S C 0.970 175.536 174.600 -0.057 0.000 1.014 336 S CA 1.435 59.613 58.200 -0.037 0.000 0.980 336 S CB -0.572 62.668 63.200 0.065 0.000 0.775 336 S HN 0.904 nan 8.310 nan 0.000 0.499 337 N N 1.289 119.974 118.700 -0.025 0.000 2.268 337 N HA 0.104 4.844 4.740 -0.000 0.000 0.204 337 N C 0.514 175.959 175.510 -0.108 0.000 1.124 337 N CA -0.249 52.772 53.050 -0.049 0.000 0.838 337 N CB -0.480 38.043 38.487 0.061 0.000 0.994 337 N HN 0.485 nan 8.380 nan 0.000 0.489 338 M N 1.219 120.723 119.600 -0.160 0.000 2.248 338 M HA -0.027 4.452 4.480 -0.000 0.000 0.343 338 M C -0.688 175.459 176.300 -0.254 0.000 1.243 338 M CA 0.584 55.773 55.300 -0.186 0.000 1.025 338 M CB 0.338 32.781 32.600 -0.262 0.000 1.759 338 M HN 0.007 nan 8.290 nan 0.000 0.452 339 D N 7.586 127.917 120.400 -0.115 0.000 2.316 339 D HA 0.264 4.904 4.640 -0.000 0.000 0.245 339 D C -1.814 174.388 176.300 -0.162 0.000 1.171 339 D CA -1.870 52.102 54.000 -0.047 0.000 0.856 339 D CB 1.200 42.128 40.800 0.213 0.000 1.090 339 D HN 0.401 nan 8.370 nan 0.000 0.476 340 P HA -0.175 nan 4.420 nan 0.000 0.218 340 P C 1.098 178.310 177.300 -0.147 0.000 1.149 340 P CA 0.876 63.751 63.100 -0.375 0.000 0.817 340 P CB 0.147 31.504 31.700 -0.571 0.000 0.785 341 Y N 0.306 120.656 120.300 0.084 0.000 2.081 341 Y HA -0.178 4.372 4.550 -0.000 0.000 0.280 341 Y C 2.700 178.643 175.900 0.071 0.000 1.163 341 Y CA 0.616 58.797 58.100 0.134 0.000 1.135 341 Y CB -1.871 36.720 38.460 0.218 0.000 0.970 341 Y HN -0.224 nan 8.280 nan 0.000 0.498 342 V N -1.062 118.984 119.914 0.219 0.000 2.244 342 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 342 V C 2.364 178.474 176.094 0.027 0.000 1.042 342 V CA 1.689 64.055 62.300 0.110 0.000 1.006 342 V CB -0.949 30.937 31.823 0.105 0.000 0.641 342 V HN 0.228 nan 8.190 nan 0.000 0.446 343 V N -0.724 119.166 119.914 -0.039 0.000 2.343 343 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 343 V C 2.619 178.639 176.094 -0.122 0.000 1.051 343 V CA 2.639 64.868 62.300 -0.119 0.000 1.036 343 V CB -0.729 30.902 31.823 -0.321 0.000 0.654 343 V HN 0.621 nan 8.190 nan 0.000 0.451 344 T N -0.165 114.293 114.554 -0.159 0.000 2.777 344 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 344 T C 2.134 176.835 174.700 0.001 0.000 1.040 344 T CA 2.029 63.929 62.100 -0.332 0.000 1.141 344 T CB -0.186 68.359 68.868 -0.538 0.000 0.868 344 T HN 0.755 nan 8.240 nan 0.000 0.444 345 S N 0.472 116.200 115.700 0.047 0.000 2.377 345 S HA 0.050 4.520 4.470 -0.000 0.000 0.223 345 S C 2.177 176.714 174.600 -0.106 0.000 1.030 345 S CA 0.779 58.868 58.200 -0.185 0.000 0.970 345 S CB -0.571 62.482 63.200 -0.245 0.000 0.830 345 S HN 0.468 nan 8.310 nan 0.000 0.473 346 M N 0.715 120.287 119.600 -0.046 0.000 2.358 346 M HA 0.106 4.586 4.480 -0.000 0.000 0.264 346 M C 1.659 177.988 176.300 0.048 0.000 1.064 346 M CA 1.198 56.486 55.300 -0.020 0.000 1.093 346 M CB -0.312 32.236 32.600 -0.087 0.000 1.401 346 M HN 0.376 nan 8.290 nan 0.000 0.440 347 I N -0.531 120.059 120.570 0.033 0.000 2.406 347 I HA -0.160 4.010 4.170 -0.000 0.000 0.249 347 I C 2.418 178.551 176.117 0.025 0.000 1.122 347 I CA 0.934 62.268 61.300 0.057 0.000 1.431 347 I CB -0.353 37.593 38.000 -0.090 0.000 1.087 347 I HN 0.276 nan 8.210 nan 0.000 0.424 348 A N -0.208 122.667 122.820 0.091 0.000 2.014 348 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 348 A C 2.290 179.962 177.584 0.147 0.000 1.163 348 A CA 1.282 53.444 52.037 0.210 0.000 0.652 348 A CB -0.365 18.801 19.000 0.277 0.000 0.808 348 A HN 0.386 nan 8.150 nan 0.000 0.449 349 E N -0.708 119.540 120.200 0.080 0.000 2.033 349 E HA -0.095 4.255 4.350 -0.000 0.000 0.189 349 E C 1.636 178.327 176.600 0.151 0.000 0.979 349 E CA 1.380 57.832 56.400 0.086 0.000 0.802 349 E CB -0.046 29.673 29.700 0.032 0.000 0.763 349 E HN 0.483 nan 8.360 nan 0.000 0.449 350 T N 0.060 114.694 114.554 0.132 0.000 3.051 350 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 350 T C 1.507 176.347 174.700 0.235 0.000 1.127 350 T CA 1.215 63.366 62.100 0.086 0.000 1.107 350 T CB -0.034 68.770 68.868 -0.106 0.000 0.898 350 T HN 0.091 nan 8.240 nan 0.000 0.517 351 T N 0.323 115.028 114.554 0.252 0.000 3.034 351 T HA 0.364 4.714 4.350 -0.000 0.000 0.248 351 T C 1.589 176.447 174.700 0.264 0.000 1.040 351 T CA 0.124 62.402 62.100 0.297 0.000 1.107 351 T CB 0.227 69.343 68.868 0.414 0.000 0.932 351 T HN 0.264 nan 8.240 nan 0.000 0.474 352 I N -0.205 120.508 120.570 0.238 0.000 3.523 352 I HA 0.071 4.241 4.170 -0.000 0.000 0.244 352 I C 2.203 178.414 176.117 0.158 0.000 1.110 352 I CA 0.276 61.686 61.300 0.183 0.000 1.517 352 I CB -0.162 37.943 38.000 0.176 0.000 1.505 352 I HN -0.072 nan 8.210 nan 0.000 0.460 353 V N 0.259 120.270 119.914 0.162 0.000 2.261 353 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 353 V C 0.932 177.131 176.094 0.175 0.000 1.047 353 V CA 1.182 63.568 62.300 0.142 0.000 1.015 353 V CB -0.670 31.228 31.823 0.125 0.000 0.642 353 V HN 0.499 nan 8.190 nan 0.000 0.446 354 W N 1.710 123.026 121.300 0.026 0.000 2.181 354 W HA 0.410 5.070 4.660 -0.000 0.000 0.335 354 W C 0.352 176.875 176.519 0.007 0.000 1.310 354 W CA 0.142 57.495 57.345 0.014 0.000 1.226 354 W CB 0.350 29.816 29.460 0.011 0.000 1.155 354 W HN -0.019 nan 8.180 nan 0.000 0.565 355 K N 0.000 119.930 120.400 -0.783 0.000 2.780 355 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 355 K CA 0.000 55.778 56.287 -0.849 0.000 0.838 355 K CB 0.000 32.265 32.500 -0.392 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543