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 1n62_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIPGSFDYHR PKSIADAVAL LTKLGEDARP LAGGHSLIPI MKTRLATPEH DATA SEQUENCE LVDLRDIGDL VGIREEGTDV VIGAMTTQHA LIGSDFLAAK LPIIRETSLL DATA SEQUENCE IADPQIRYMG TIGGNAANGD PGNDMPALMQ CLGAAYELTG PEGARIVAAR DATA SEQUENCE DYYQGAYFTA IEPGELLTAI RIPVPPTGHG YAYEKLKRKI GDYATAAAAV DATA SEQUENCE VLTMSGGKCV TASIGLTNVA NTPLWAEEAG KVLVGTALDK PALDKAVALA DATA SEQUENCE EAITAPASDG RGPAEYRTKM AGVMLRRAVE RAKARA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 I N 3.592 124.171 120.570 0.015 0.000 2.304 2 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 2 I C -2.242 173.894 176.117 0.032 0.000 1.018 2 I CA -2.050 59.261 61.300 0.020 0.000 1.260 2 I CB 0.409 38.416 38.000 0.011 0.000 1.390 2 I HN 0.099 nan 8.210 nan 0.000 0.475 3 P HA 0.165 nan 4.420 nan 0.000 0.272 3 P C 0.393 177.746 177.300 0.088 0.000 1.230 3 P CA -0.217 62.933 63.100 0.083 0.000 0.788 3 P CB 0.628 32.420 31.700 0.155 0.000 0.949 4 G N 0.805 109.660 108.800 0.092 0.000 2.594 4 G HA2 0.322 4.282 3.960 -0.000 0.000 0.243 4 G HA3 0.322 4.282 3.960 -0.000 0.000 0.243 4 G C 0.047 175.037 174.900 0.150 0.000 1.229 4 G CA -0.256 44.895 45.100 0.086 0.000 0.843 4 G HN 0.608 nan 8.290 nan 0.000 0.578 5 S N -0.438 115.292 115.700 0.051 0.000 2.579 5 S HA 0.639 5.109 4.470 -0.000 0.000 0.275 5 S C -0.321 174.309 174.600 0.051 0.000 1.345 5 S CA -0.111 58.059 58.200 -0.049 0.000 1.031 5 S CB 0.517 63.658 63.200 -0.098 0.000 0.892 5 S HN 1.224 nan 8.310 nan 0.000 0.529 6 F N -1.862 118.052 119.950 -0.061 0.000 2.713 6 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 6 F C -1.381 174.371 175.800 -0.080 0.000 1.141 6 F CA -1.382 56.564 58.000 -0.091 0.000 0.939 6 F CB 0.528 39.500 39.000 -0.047 0.000 1.325 6 F HN 0.337 nan 8.300 nan 0.000 0.453 7 D N 0.643 121.058 120.400 0.026 0.000 2.193 7 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 7 D C -1.640 174.845 176.300 0.308 0.000 1.034 7 D CA 0.110 54.133 54.000 0.038 0.000 0.902 7 D CB 1.837 42.665 40.800 0.046 0.000 1.182 7 D HN 0.670 nan 8.370 nan 0.000 0.436 8 Y N 1.745 122.011 120.300 -0.057 0.000 2.376 8 Y HA 0.299 4.849 4.550 -0.000 0.000 0.340 8 Y C -0.774 174.985 175.900 -0.235 0.000 0.965 8 Y CA -0.474 57.660 58.100 0.056 0.000 1.078 8 Y CB 1.030 39.571 38.460 0.134 0.000 1.193 8 Y HN 0.337 nan 8.280 nan 0.000 0.452 9 H N 5.666 124.522 119.070 -0.357 0.000 2.690 9 H HA 0.534 5.090 4.556 -0.000 0.000 0.368 9 H C -0.680 174.347 175.328 -0.501 0.000 1.150 9 H CA -1.146 54.724 56.048 -0.295 0.000 1.174 9 H CB 2.100 31.794 29.762 -0.113 0.000 1.684 9 H HN 0.503 nan 8.280 nan 0.000 0.538 10 R N 2.713 123.108 120.500 -0.175 0.000 2.564 10 R HA 0.238 4.578 4.340 -0.000 0.000 0.282 10 R C -2.679 173.596 176.300 -0.042 0.000 1.573 10 R CA -1.675 54.343 56.100 -0.137 0.000 1.588 10 R CB 1.190 31.441 30.300 -0.082 0.000 1.154 10 R HN 0.501 nan 8.270 nan 0.000 0.606 11 P HA 0.098 nan 4.420 nan 0.000 0.269 11 P C 0.181 177.471 177.300 -0.015 0.000 1.215 11 P CA -0.270 62.818 63.100 -0.020 0.000 0.780 11 P CB 1.317 32.997 31.700 -0.032 0.000 0.898 12 K N -0.159 120.235 120.400 -0.009 0.000 2.361 12 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 12 K C 0.973 177.569 176.600 -0.006 0.000 1.032 12 K CA 0.452 56.736 56.287 -0.005 0.000 1.048 12 K CB 0.265 32.764 32.500 -0.001 0.000 0.842 12 K HN 0.662 nan 8.250 nan 0.000 0.526 13 S N -1.265 114.429 115.700 -0.011 0.000 2.651 13 S HA 0.429 4.899 4.470 -0.000 0.000 0.279 13 S C 1.053 175.644 174.600 -0.015 0.000 1.148 13 S CA -0.830 57.363 58.200 -0.011 0.000 0.837 13 S CB 0.938 64.131 63.200 -0.010 0.000 1.138 13 S HN -0.067 nan 8.310 nan 0.000 0.478 14 I N 1.019 121.581 120.570 -0.014 0.000 2.226 14 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 14 I C 2.898 179.003 176.117 -0.020 0.000 1.100 14 I CA 1.706 62.996 61.300 -0.017 0.000 1.374 14 I CB -0.752 37.240 38.000 -0.014 0.000 1.057 14 I HN 0.869 nan 8.210 nan 0.000 0.413 15 A N 0.456 123.265 122.820 -0.018 0.000 1.933 15 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 15 A C 1.930 179.499 177.584 -0.026 0.000 1.175 15 A CA 2.086 54.111 52.037 -0.019 0.000 0.628 15 A CB -0.549 18.442 19.000 -0.016 0.000 0.814 15 A HN 0.345 nan 8.150 nan 0.000 0.444 16 D N -0.018 120.367 120.400 -0.025 0.000 2.144 16 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 16 D C 2.231 178.504 176.300 -0.046 0.000 0.978 16 D CA 1.434 55.416 54.000 -0.032 0.000 0.833 16 D CB -0.433 40.352 40.800 -0.024 0.000 0.961 16 D HN 0.415 nan 8.370 nan 0.000 0.470 17 A N 0.545 123.340 122.820 -0.042 0.000 1.933 17 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 17 A C 2.491 180.039 177.584 -0.059 0.000 1.175 17 A CA 1.082 53.087 52.037 -0.053 0.000 0.628 17 A CB -0.670 18.306 19.000 -0.040 0.000 0.814 17 A HN 0.143 nan 8.150 nan 0.000 0.444 18 V N -0.235 119.652 119.914 -0.045 0.000 2.358 18 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 18 V C 3.051 179.114 176.094 -0.052 0.000 1.047 18 V CA 1.786 64.061 62.300 -0.042 0.000 1.035 18 V CB -1.131 30.675 31.823 -0.029 0.000 0.658 18 V HN 0.613 nan 8.190 nan 0.000 0.452 19 A N -0.401 122.388 122.820 -0.052 0.000 1.883 19 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 19 A C 2.259 179.791 177.584 -0.087 0.000 1.186 19 A CA 1.895 53.897 52.037 -0.058 0.000 0.624 19 A CB -0.566 18.405 19.000 -0.049 0.000 0.822 19 A HN 0.465 nan 8.150 nan 0.000 0.444 20 L N -0.745 120.412 121.223 -0.111 0.000 1.970 20 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 20 L C 2.676 179.437 176.870 -0.183 0.000 1.071 20 L CA 1.640 56.372 54.840 -0.180 0.000 0.751 20 L CB -0.521 41.404 42.059 -0.222 0.000 0.889 20 L HN 0.420 nan 8.230 nan 0.000 0.432 21 L N -0.953 120.187 121.223 -0.137 0.000 2.043 21 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 21 L C 2.525 179.340 176.870 -0.093 0.000 1.075 21 L CA 1.758 56.532 54.840 -0.110 0.000 0.752 21 L CB -0.824 41.191 42.059 -0.072 0.000 0.891 21 L HN 0.315 nan 8.230 nan 0.000 0.432 22 T N -0.915 113.592 114.554 -0.079 0.000 2.821 22 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 22 T C 1.942 176.600 174.700 -0.070 0.000 1.046 22 T CA 1.188 63.251 62.100 -0.061 0.000 1.139 22 T CB -0.042 68.797 68.868 -0.049 0.000 0.871 22 T HN 0.256 nan 8.240 nan 0.000 0.454 23 K N 1.003 121.347 120.400 -0.093 0.000 2.007 23 K HA 0.051 4.371 4.320 -0.000 0.000 0.206 23 K C 2.081 178.611 176.600 -0.117 0.000 1.047 23 K CA 1.037 57.266 56.287 -0.097 0.000 0.937 23 K CB -0.277 32.156 32.500 -0.111 0.000 0.718 23 K HN 0.309 nan 8.250 nan 0.000 0.438 24 L N 0.901 122.019 121.223 -0.174 0.000 2.465 24 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 24 L C 1.428 178.238 176.870 -0.100 0.000 1.145 24 L CA 0.373 55.084 54.840 -0.215 0.000 0.834 24 L CB -0.821 40.996 42.059 -0.403 0.000 0.944 24 L HN 0.517 nan 8.230 nan 0.000 0.451 25 G N 1.858 110.613 108.800 -0.075 0.000 2.582 25 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.300 25 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.300 25 G C 0.830 175.715 174.900 -0.024 0.000 1.300 25 G CA 0.739 45.815 45.100 -0.041 0.000 0.959 25 G HN 0.605 nan 8.290 nan 0.000 0.548 26 E N -0.552 119.641 120.200 -0.012 0.000 2.265 26 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 26 E C 1.351 177.951 176.600 -0.000 0.000 0.996 26 E CA 1.540 57.931 56.400 -0.014 0.000 0.832 26 E CB -0.135 29.556 29.700 -0.016 0.000 0.756 26 E HN 0.437 nan 8.360 nan 0.000 0.491 27 D N 1.012 121.432 120.400 0.034 0.000 2.363 27 D HA 0.099 4.739 4.640 -0.000 0.000 0.226 27 D C 0.050 176.422 176.300 0.120 0.000 1.020 27 D CA 0.715 54.760 54.000 0.075 0.000 0.892 27 D CB 0.350 41.224 40.800 0.123 0.000 0.900 27 D HN 0.309 nan 8.370 nan 0.000 0.531 28 A N 0.822 123.691 122.820 0.082 0.000 2.305 28 A HA 0.632 4.952 4.320 -0.000 0.000 0.322 28 A C 0.077 177.669 177.584 0.014 0.000 1.187 28 A CA -0.560 51.526 52.037 0.081 0.000 0.825 28 A CB 1.280 20.276 19.000 -0.006 0.000 1.164 28 A HN -0.160 nan 8.150 nan 0.000 0.498 29 R N 1.602 122.107 120.500 0.010 0.000 2.686 29 R HA 0.516 4.856 4.340 -0.000 0.000 0.286 29 R C -3.136 173.154 176.300 -0.016 0.000 0.969 29 R CA -2.480 53.607 56.100 -0.022 0.000 0.898 29 R CB 1.197 31.468 30.300 -0.048 0.000 1.183 29 R HN 0.408 nan 8.270 nan 0.000 0.456 30 P HA 0.077 nan 4.420 nan 0.000 0.269 30 P C -0.626 176.672 177.300 -0.003 0.000 1.209 30 P CA -0.391 62.703 63.100 -0.010 0.000 0.776 30 P CB 0.525 32.221 31.700 -0.007 0.000 0.876 31 L N 2.529 123.758 121.223 0.010 0.000 2.319 31 L HA 0.667 5.007 4.340 -0.000 0.000 0.281 31 L C 0.058 176.956 176.870 0.047 0.000 1.005 31 L CA -0.402 54.457 54.840 0.032 0.000 0.828 31 L CB 0.782 42.878 42.059 0.061 0.000 1.227 31 L HN 0.460 nan 8.230 nan 0.000 0.415 32 A N 3.731 126.584 122.820 0.054 0.000 3.469 32 A HA 0.580 4.900 4.320 -0.000 0.000 0.198 32 A C 1.386 179.023 177.584 0.087 0.000 2.008 32 A CA 0.460 52.531 52.037 0.057 0.000 1.746 32 A CB -1.109 17.916 19.000 0.041 0.000 1.237 32 A HN 0.791 nan 8.150 nan 0.000 0.358 33 G N -1.577 107.281 108.800 0.097 0.000 2.598 33 G HA2 0.337 4.297 3.960 -0.000 0.000 0.215 33 G HA3 0.337 4.297 3.960 -0.000 0.000 0.215 33 G C 1.264 176.331 174.900 0.278 0.000 1.131 33 G CA 1.045 46.230 45.100 0.141 0.000 0.785 33 G HN 2.092 nan 8.290 nan 0.000 0.539 34 G N -0.674 108.246 108.800 0.200 0.000 2.184 34 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 34 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 34 G C 0.737 175.699 174.900 0.104 0.000 0.975 34 G CA 0.841 46.024 45.100 0.138 0.000 0.642 34 G HN 0.601 nan 8.290 nan 0.000 0.536 35 H N -0.033 119.071 119.070 0.056 0.000 2.526 35 H HA 0.473 5.029 4.556 -0.000 0.000 0.274 35 H C 2.280 177.661 175.328 0.088 0.000 0.999 35 H CA 1.176 57.263 56.048 0.066 0.000 1.157 35 H CB 0.578 30.378 29.762 0.064 0.000 1.407 35 H HN 0.389 nan 8.280 nan 0.000 0.568 36 S N -0.715 115.078 115.700 0.155 0.000 2.641 36 S HA 0.025 4.495 4.470 -0.000 0.000 0.239 36 S C 1.758 176.407 174.600 0.082 0.000 1.081 36 S CA -0.105 58.176 58.200 0.135 0.000 0.904 36 S CB 0.233 63.530 63.200 0.161 0.000 0.803 36 S HN 0.196 nan 8.310 nan 0.000 0.510 37 L N 2.658 123.913 121.223 0.052 0.000 2.027 37 L HA 0.186 4.526 4.340 -0.000 0.000 0.206 37 L C 1.796 178.645 176.870 -0.036 0.000 1.074 37 L CA 1.649 56.490 54.840 0.002 0.000 0.745 37 L CB -0.636 41.413 42.059 -0.016 0.000 0.898 37 L HN 0.272 nan 8.230 nan 0.000 0.433 38 I N -0.170 120.371 120.570 -0.049 0.000 2.286 38 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 38 I C -0.379 175.708 176.117 -0.050 0.000 1.115 38 I CA 0.974 62.232 61.300 -0.070 0.000 1.392 38 I CB -1.534 36.410 38.000 -0.093 0.000 1.065 38 I HN 0.248 nan 8.210 nan 0.000 0.418 39 P HA -0.166 nan 4.420 nan 0.000 0.216 39 P C 1.821 179.126 177.300 0.008 0.000 1.150 39 P CA 1.509 64.605 63.100 -0.006 0.000 0.837 39 P CB -0.162 31.554 31.700 0.026 0.000 0.786 40 I N -5.857 114.718 120.570 0.008 0.000 3.059 40 I HA -0.000 4.170 4.170 -0.000 0.000 0.270 40 I C 1.923 178.023 176.117 -0.030 0.000 1.238 40 I CA 1.118 62.416 61.300 -0.004 0.000 1.478 40 I CB -0.748 37.245 38.000 -0.010 0.000 1.097 40 I HN -0.152 nan 8.210 nan 0.000 0.455 41 M N 1.292 120.868 119.600 -0.039 0.000 2.200 41 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 41 M C 2.170 178.467 176.300 -0.005 0.000 1.066 41 M CA 1.748 57.025 55.300 -0.038 0.000 1.127 41 M CB -0.251 32.307 32.600 -0.070 0.000 1.379 41 M HN 0.117 nan 8.290 nan 0.000 0.420 42 K N -0.082 120.317 120.400 -0.002 0.000 2.209 42 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 42 K C 1.898 178.504 176.600 0.010 0.000 1.048 42 K CA 1.786 58.078 56.287 0.009 0.000 0.940 42 K CB -0.289 32.213 32.500 0.004 0.000 0.729 42 K HN 0.468 nan 8.250 nan 0.000 0.451 43 T N -2.101 112.458 114.554 0.008 0.000 3.088 43 T HA 0.064 4.414 4.350 -0.000 0.000 0.259 43 T C 0.552 175.255 174.700 0.005 0.000 1.122 43 T CA -0.182 61.924 62.100 0.010 0.000 1.095 43 T CB -0.099 68.778 68.868 0.016 0.000 0.930 43 T HN 0.176 nan 8.240 nan 0.000 0.508 44 R N -0.679 119.821 120.500 -0.001 0.000 3.770 44 R HA -0.147 4.193 4.340 -0.000 0.000 0.305 44 R C 0.852 177.142 176.300 -0.018 0.000 1.184 44 R CA 0.611 56.708 56.100 -0.006 0.000 0.823 44 R CB -2.322 27.980 30.300 0.003 0.000 1.285 44 R HN 0.397 nan 8.270 nan 0.000 0.499 45 L N 0.198 121.405 121.223 -0.027 0.000 2.093 45 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 45 L C 0.926 177.745 176.870 -0.086 0.000 1.085 45 L CA 2.307 57.117 54.840 -0.049 0.000 0.755 45 L CB 0.039 42.068 42.059 -0.049 0.000 0.904 45 L HN 0.289 nan 8.230 nan 0.000 0.435 46 A N -1.159 121.608 122.820 -0.088 0.000 2.304 46 A HA 0.608 4.928 4.320 -0.000 0.000 0.323 46 A C 0.041 177.588 177.584 -0.063 0.000 1.195 46 A CA 0.193 52.168 52.037 -0.102 0.000 0.826 46 A CB 0.200 19.126 19.000 -0.124 0.000 1.184 46 A HN 0.386 nan 8.150 nan 0.000 0.496 47 T N 0.823 115.346 114.554 -0.051 0.000 3.732 47 T HA 0.451 4.801 4.350 -0.000 0.000 0.234 47 T C -2.474 172.218 174.700 -0.012 0.000 1.146 47 T CA -1.137 60.952 62.100 -0.017 0.000 1.454 47 T CB -0.030 68.836 68.868 -0.003 0.000 0.910 47 T HN 0.497 nan 8.240 nan 0.000 0.640 48 P HA 0.252 nan 4.420 nan 0.000 0.269 48 P C 0.452 177.770 177.300 0.031 0.000 1.215 48 P CA -0.078 63.013 63.100 -0.014 0.000 0.780 48 P CB 1.177 32.840 31.700 -0.062 0.000 0.898 49 E N 0.074 120.297 120.200 0.039 0.000 2.385 49 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 49 E C 0.273 176.702 176.600 -0.284 0.000 1.013 49 E CA 0.985 57.345 56.400 -0.066 0.000 0.866 49 E CB 0.077 29.747 29.700 -0.051 0.000 0.832 49 E HN 0.571 nan 8.360 nan 0.000 0.500 50 H N -0.576 118.606 119.070 0.187 0.000 2.865 50 H HA 0.401 4.957 4.556 -0.000 0.000 0.362 50 H C -0.447 174.973 175.328 0.154 0.000 1.114 50 H CA -0.522 55.687 56.048 0.267 0.000 1.208 50 H CB 1.731 31.615 29.762 0.203 0.000 1.727 50 H HN -0.121 nan 8.280 nan 0.000 0.534 51 L N 2.465 123.886 121.223 0.331 0.000 2.346 51 L HA 0.410 4.750 4.340 -0.000 0.000 0.276 51 L C -0.196 176.792 176.870 0.197 0.000 1.006 51 L CA -1.126 53.797 54.840 0.138 0.000 0.817 51 L CB 2.203 44.260 42.059 -0.002 0.000 1.272 51 L HN 0.256 nan 8.230 nan 0.000 0.421 52 V N 1.813 121.766 119.914 0.065 0.000 2.275 52 V HA 0.165 4.285 4.120 -0.000 0.000 0.272 52 V C -0.207 175.863 176.094 -0.040 0.000 1.028 52 V CA -0.580 61.720 62.300 0.000 0.000 0.810 52 V CB 1.172 32.967 31.823 -0.047 0.000 1.043 52 V HN 0.617 nan 8.190 nan 0.000 0.453 53 D N 3.722 124.050 120.400 -0.120 0.000 2.348 53 D HA 0.202 4.842 4.640 -0.000 0.000 0.253 53 D C 0.824 177.101 176.300 -0.038 0.000 1.161 53 D CA -0.039 53.927 54.000 -0.057 0.000 0.876 53 D CB 1.685 42.428 40.800 -0.096 0.000 1.160 53 D HN 0.428 nan 8.370 nan 0.000 0.459 54 L N 4.048 125.271 121.223 0.001 0.000 2.591 54 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 54 L C 2.334 179.212 176.870 0.013 0.000 1.133 54 L CA -0.192 54.648 54.840 0.000 0.000 0.880 54 L CB -0.170 41.891 42.059 0.003 0.000 1.033 54 L HN 0.391 nan 8.230 nan 0.000 0.450 55 R N 0.978 121.496 120.500 0.030 0.000 2.117 55 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 55 R C 0.852 177.171 176.300 0.030 0.000 1.143 55 R CA 1.834 57.960 56.100 0.043 0.000 0.968 55 R CB 0.029 30.374 30.300 0.074 0.000 0.863 55 R HN 0.329 nan 8.270 nan 0.000 0.444 56 D N 0.066 120.478 120.400 0.020 0.000 2.340 56 D HA 0.087 4.727 4.640 -0.000 0.000 0.220 56 D C 0.013 176.319 176.300 0.009 0.000 1.039 56 D CA 0.380 54.390 54.000 0.017 0.000 0.866 56 D CB 0.252 41.061 40.800 0.014 0.000 0.913 56 D HN 0.297 nan 8.370 nan 0.000 0.523 57 I N 0.905 121.479 120.570 0.006 0.000 2.276 57 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 57 I C 1.771 177.890 176.117 0.003 0.000 1.109 57 I CA -0.495 60.806 61.300 0.001 0.000 1.229 57 I CB 1.409 39.407 38.000 -0.004 0.000 1.452 57 I HN -0.138 nan 8.210 nan 0.000 0.497 58 G N 3.702 112.504 108.800 0.003 0.000 2.422 58 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 58 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 58 G C 1.044 175.944 174.900 0.001 0.000 1.146 58 G CA 0.501 45.603 45.100 0.004 0.000 0.769 58 G HN 0.503 nan 8.290 nan 0.000 0.547 59 D N 0.160 120.558 120.400 -0.002 0.000 2.378 59 D HA 0.008 4.648 4.640 -0.000 0.000 0.222 59 D C 2.230 178.526 176.300 -0.006 0.000 0.980 59 D CA 0.230 54.227 54.000 -0.005 0.000 0.907 59 D CB 0.036 40.832 40.800 -0.006 0.000 0.899 59 D HN 0.317 nan 8.370 nan 0.000 0.527 60 L N -0.136 121.084 121.223 -0.005 0.000 2.591 60 L HA 0.080 4.420 4.340 -0.000 0.000 0.228 60 L C 0.240 177.107 176.870 -0.005 0.000 1.133 60 L CA 0.087 54.922 54.840 -0.008 0.000 0.880 60 L CB 0.463 42.517 42.059 -0.008 0.000 1.033 60 L HN -0.217 nan 8.230 nan 0.000 0.450 61 V N -0.078 119.837 119.914 0.001 0.000 2.459 61 V HA 0.881 5.001 4.120 -0.000 0.000 0.295 61 V C 0.286 176.383 176.094 0.005 0.000 1.029 61 V CA -0.486 61.817 62.300 0.006 0.000 0.874 61 V CB 1.280 33.111 31.823 0.014 0.000 0.985 61 V HN 0.290 nan 8.190 nan 0.000 0.438 62 G N 4.227 113.031 108.800 0.007 0.000 2.345 62 G HA2 0.306 4.266 3.960 -0.000 0.000 0.310 62 G HA3 0.306 4.266 3.960 -0.000 0.000 0.310 62 G C -1.778 173.131 174.900 0.014 0.000 1.476 62 G CA -0.854 44.251 45.100 0.007 0.000 0.978 62 G HN 0.604 nan 8.290 nan 0.000 0.656 63 I N 0.946 121.529 120.570 0.022 0.000 2.478 63 I HA 0.661 4.831 4.170 -0.000 0.000 0.287 63 I C 0.200 176.340 176.117 0.039 0.000 1.042 63 I CA -0.835 60.499 61.300 0.057 0.000 1.067 63 I CB 2.235 40.295 38.000 0.100 0.000 1.233 63 I HN 0.824 nan 8.210 nan 0.000 0.431 64 R N 3.979 124.514 120.500 0.058 0.000 2.707 64 R HA 0.588 4.928 4.340 -0.000 0.000 0.272 64 R C -1.440 174.922 176.300 0.103 0.000 1.011 64 R CA -0.930 55.172 56.100 0.004 0.000 0.893 64 R CB 2.272 32.553 30.300 -0.033 0.000 1.233 64 R HN 0.513 nan 8.270 nan 0.000 0.464 65 E N 1.444 121.695 120.200 0.084 0.000 2.174 65 E HA 0.139 4.489 4.350 -0.000 0.000 0.282 65 E C -1.271 175.363 176.600 0.056 0.000 0.992 65 E CA -0.473 56.022 56.400 0.158 0.000 0.803 65 E CB 1.459 31.341 29.700 0.304 0.000 1.090 65 E HN 0.573 nan 8.360 nan 0.000 0.396 66 E N 3.605 123.833 120.200 0.047 0.000 2.241 66 E HA 0.400 4.750 4.350 -0.000 0.000 0.263 66 E C 0.282 176.895 176.600 0.021 0.000 0.882 66 E CA -0.029 56.384 56.400 0.022 0.000 0.769 66 E CB 1.094 30.802 29.700 0.012 0.000 1.185 66 E HN 0.819 nan 8.360 nan 0.000 0.415 67 G N 3.083 111.893 108.800 0.017 0.000 2.651 67 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.315 67 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.315 67 G C 0.831 175.742 174.900 0.018 0.000 1.258 67 G CA 0.862 45.971 45.100 0.014 0.000 1.002 67 G HN 0.805 nan 8.290 nan 0.000 0.551 68 T N -1.423 113.136 114.554 0.008 0.000 3.188 68 T HA 0.427 4.777 4.350 -0.000 0.000 0.250 68 T C 0.122 174.820 174.700 -0.003 0.000 1.077 68 T CA 1.070 63.171 62.100 0.002 0.000 0.967 68 T CB 0.147 69.011 68.868 -0.007 0.000 1.006 68 T HN 0.494 nan 8.240 nan 0.000 0.552 69 D N 0.730 121.134 120.400 0.008 0.000 2.350 69 D HA 0.529 5.169 4.640 -0.000 0.000 0.238 69 D C -0.808 175.511 176.300 0.032 0.000 0.989 69 D CA -0.577 53.426 54.000 0.005 0.000 0.921 69 D CB 2.550 43.351 40.800 0.002 0.000 1.297 69 D HN -0.006 nan 8.370 nan 0.000 0.490 70 V N 1.332 121.261 119.914 0.026 0.000 2.427 70 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 70 V C 0.004 176.123 176.094 0.042 0.000 1.034 70 V CA -0.644 61.694 62.300 0.063 0.000 0.893 70 V CB 1.780 33.630 31.823 0.046 0.000 0.982 70 V HN 0.264 nan 8.190 nan 0.000 0.452 71 V N 6.604 126.549 119.914 0.051 0.000 2.417 71 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 71 V C -0.240 175.871 176.094 0.029 0.000 1.024 71 V CA -0.408 61.909 62.300 0.029 0.000 0.861 71 V CB 1.645 33.480 31.823 0.019 0.000 0.985 71 V HN 0.655 nan 8.190 nan 0.000 0.436 72 I N 3.593 124.172 120.570 0.015 0.000 2.436 72 I HA 0.517 4.687 4.170 -0.000 0.000 0.289 72 I C 0.945 177.056 176.117 -0.010 0.000 1.010 72 I CA -0.505 60.799 61.300 0.007 0.000 1.098 72 I CB 1.894 39.895 38.000 0.001 0.000 1.266 72 I HN 0.724 nan 8.210 nan 0.000 0.434 73 G N 3.377 112.172 108.800 -0.008 0.000 2.491 73 G HA2 0.297 4.257 3.960 -0.000 0.000 0.242 73 G HA3 0.297 4.257 3.960 -0.000 0.000 0.242 73 G C 0.977 175.859 174.900 -0.029 0.000 1.266 73 G CA 0.139 45.228 45.100 -0.017 0.000 0.844 73 G HN 0.865 nan 8.290 nan 0.000 0.571 74 A N 2.673 125.467 122.820 -0.043 0.000 1.978 74 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 74 A C 2.112 179.675 177.584 -0.036 0.000 1.170 74 A CA 1.195 53.196 52.037 -0.061 0.000 0.636 74 A CB -0.156 18.801 19.000 -0.072 0.000 0.810 74 A HN 0.534 nan 8.150 nan 0.000 0.448 75 M N 0.651 120.241 119.600 -0.017 0.000 2.563 75 M HA 0.056 4.536 4.480 -0.000 0.000 0.231 75 M C -0.025 176.279 176.300 0.007 0.000 1.136 75 M CA 0.427 55.726 55.300 -0.001 0.000 1.026 75 M CB -1.017 31.587 32.600 0.007 0.000 1.597 75 M HN 0.164 nan 8.290 nan 0.000 0.495 76 T N 2.488 117.043 114.554 0.000 0.000 2.853 76 T HA 0.139 4.489 4.350 -0.000 0.000 0.298 76 T C 0.962 175.668 174.700 0.010 0.000 0.978 76 T CA 0.042 62.148 62.100 0.009 0.000 1.152 76 T CB 0.518 69.387 68.868 0.003 0.000 0.914 76 T HN 0.463 nan 8.240 nan 0.000 0.539 77 T N 2.141 116.712 114.554 0.028 0.000 2.849 77 T HA 0.166 4.516 4.350 -0.000 0.000 0.284 77 T C 1.464 176.171 174.700 0.011 0.000 1.004 77 T CA -0.972 61.145 62.100 0.030 0.000 1.021 77 T CB 0.885 69.793 68.868 0.068 0.000 1.013 77 T HN 0.421 nan 8.240 nan 0.000 0.527 78 Q N 0.520 120.315 119.800 -0.008 0.000 2.112 78 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 78 Q C 2.030 177.999 176.000 -0.052 0.000 0.987 78 Q CA 2.373 58.152 55.803 -0.039 0.000 0.858 78 Q CB -0.878 27.828 28.738 -0.053 0.000 0.905 78 Q HN 1.017 nan 8.270 nan 0.000 0.420 79 H N 0.661 119.647 119.070 -0.141 0.000 2.352 79 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 79 H C 1.897 177.165 175.328 -0.100 0.000 1.097 79 H CA 2.153 58.084 56.048 -0.194 0.000 1.311 79 H CB -0.035 29.526 29.762 -0.336 0.000 1.377 79 H HN 0.275 nan 8.280 nan 0.000 0.504 80 A N 0.606 123.442 122.820 0.026 0.000 1.933 80 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 80 A C 2.524 180.072 177.584 -0.060 0.000 1.175 80 A CA 1.459 53.496 52.037 0.000 0.000 0.628 80 A CB -0.810 18.225 19.000 0.058 0.000 0.814 80 A HN 0.488 nan 8.150 nan 0.000 0.444 81 L N -0.676 120.511 121.223 -0.060 0.000 2.012 81 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 81 L C 2.481 179.292 176.870 -0.099 0.000 1.073 81 L CA 1.485 56.286 54.840 -0.065 0.000 0.748 81 L CB -0.613 41.407 42.059 -0.065 0.000 0.891 81 L HN 0.363 nan 8.230 nan 0.000 0.431 82 I N -0.047 120.434 120.570 -0.149 0.000 2.286 82 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 82 I C 2.509 178.520 176.117 -0.177 0.000 1.115 82 I CA 1.423 62.621 61.300 -0.170 0.000 1.392 82 I CB -0.696 37.174 38.000 -0.217 0.000 1.065 82 I HN 0.270 nan 8.210 nan 0.000 0.418 83 G N -0.620 108.045 108.800 -0.226 0.000 2.534 83 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 83 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 83 G C 0.946 175.802 174.900 -0.075 0.000 1.128 83 G CA 0.194 45.188 45.100 -0.177 0.000 0.784 83 G HN 0.327 nan 8.290 nan 0.000 0.542 84 S N 0.807 116.477 115.700 -0.050 0.000 2.414 84 S HA 0.176 4.646 4.470 -0.000 0.000 0.290 84 S C 0.822 175.430 174.600 0.013 0.000 1.160 84 S CA -0.550 57.657 58.200 0.011 0.000 1.069 84 S CB 0.430 63.654 63.200 0.040 0.000 1.012 84 S HN 0.183 nan 8.310 nan 0.000 0.510 85 D N 3.867 124.288 120.400 0.036 0.000 2.269 85 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 85 D C 1.196 177.525 176.300 0.047 0.000 0.963 85 D CA 0.673 54.688 54.000 0.024 0.000 0.864 85 D CB -0.118 40.700 40.800 0.030 0.000 0.936 85 D HN 0.717 nan 8.370 nan 0.000 0.505 86 F N 1.153 121.085 119.950 -0.030 0.000 2.186 86 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 86 F C 1.967 177.747 175.800 -0.035 0.000 1.090 86 F CA 0.872 58.856 58.000 -0.027 0.000 1.307 86 F CB -0.242 38.745 39.000 -0.022 0.000 1.019 86 F HN -0.126 nan 8.300 nan 0.000 0.489 87 L N -0.180 120.956 121.223 -0.146 0.000 2.093 87 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 87 L C 2.631 179.355 176.870 -0.244 0.000 1.085 87 L CA 1.227 55.926 54.840 -0.235 0.000 0.755 87 L CB -0.918 41.092 42.059 -0.081 0.000 0.904 87 L HN 0.283 nan 8.230 nan 0.000 0.435 88 A N -0.428 122.291 122.820 -0.169 0.000 2.015 88 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 88 A C 2.399 179.870 177.584 -0.188 0.000 1.163 88 A CA 1.472 53.414 52.037 -0.158 0.000 0.646 88 A CB -0.396 18.547 19.000 -0.095 0.000 0.806 88 A HN 0.453 nan 8.150 nan 0.000 0.448 89 A N -0.579 122.114 122.820 -0.212 0.000 1.898 89 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 89 A C 2.140 179.587 177.584 -0.229 0.000 1.183 89 A CA 1.426 53.349 52.037 -0.191 0.000 0.622 89 A CB -0.167 18.734 19.000 -0.165 0.000 0.824 89 A HN 0.325 nan 8.150 nan 0.000 0.444 90 K N -1.114 119.069 120.400 -0.362 0.000 2.128 90 K HA 0.281 4.601 4.320 -0.000 0.000 0.202 90 K C 0.159 176.658 176.600 -0.169 0.000 1.050 90 K CA 0.678 56.786 56.287 -0.299 0.000 0.966 90 K CB 0.021 32.224 32.500 -0.496 0.000 0.759 90 K HN 0.398 nan 8.250 nan 0.000 0.454 91 L N 2.279 123.370 121.223 -0.220 0.000 2.725 91 L HA 0.181 4.521 4.340 -0.000 0.000 0.270 91 L C -1.943 174.779 176.870 -0.246 0.000 1.422 91 L CA -0.939 53.794 54.840 -0.178 0.000 0.770 91 L CB 1.663 43.629 42.059 -0.156 0.000 1.081 91 L HN -0.096 nan 8.230 nan 0.000 0.527 92 P HA -0.188 nan 4.420 nan 0.000 0.223 92 P C 1.605 178.657 177.300 -0.413 0.000 1.144 92 P CA 1.165 63.969 63.100 -0.493 0.000 0.783 92 P CB 0.606 31.822 31.700 -0.806 0.000 0.771 93 I N -0.741 119.602 120.570 -0.378 0.000 2.454 93 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 93 I C 2.177 178.281 176.117 -0.022 0.000 1.156 93 I CA 1.029 62.325 61.300 -0.006 0.000 1.433 93 I CB -0.142 37.941 38.000 0.138 0.000 1.082 93 I HN -0.184 nan 8.210 nan 0.000 0.432 94 I N 0.323 120.842 120.570 -0.085 0.000 2.163 94 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 94 I C 2.696 178.759 176.117 -0.090 0.000 1.081 94 I CA 1.230 62.477 61.300 -0.088 0.000 1.353 94 I CB -0.533 37.415 38.000 -0.087 0.000 1.054 94 I HN 0.210 nan 8.210 nan 0.000 0.407 95 R N 1.304 121.752 120.500 -0.086 0.000 2.103 95 R HA -0.274 4.066 4.340 -0.000 0.000 0.242 95 R C 2.204 178.476 176.300 -0.047 0.000 1.142 95 R CA 2.227 58.282 56.100 -0.075 0.000 0.960 95 R CB -0.291 29.965 30.300 -0.072 0.000 0.858 95 R HN 0.398 nan 8.270 nan 0.000 0.439 96 E N -0.627 119.572 120.200 -0.002 0.000 2.058 96 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 96 E C 1.503 178.108 176.600 0.008 0.000 0.997 96 E CA 2.045 58.476 56.400 0.051 0.000 0.801 96 E CB -0.019 29.776 29.700 0.159 0.000 0.746 96 E HN 0.366 nan 8.360 nan 0.000 0.450 97 T N -0.092 114.413 114.554 -0.080 0.000 2.737 97 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 97 T C 2.085 176.652 174.700 -0.222 0.000 1.038 97 T CA 1.318 63.231 62.100 -0.311 0.000 1.144 97 T CB -0.277 68.263 68.868 -0.546 0.000 0.866 97 T HN 0.089 nan 8.240 nan 0.000 0.434 98 S N 1.371 116.978 115.700 -0.155 0.000 2.383 98 S HA 0.039 4.509 4.470 -0.000 0.000 0.229 98 S C 1.913 176.457 174.600 -0.092 0.000 1.030 98 S CA 0.790 58.917 58.200 -0.122 0.000 1.002 98 S CB -0.455 62.681 63.200 -0.106 0.000 0.829 98 S HN 0.356 nan 8.310 nan 0.000 0.467 99 L N 0.759 121.939 121.223 -0.072 0.000 2.456 99 L HA 0.056 4.396 4.340 -0.000 0.000 0.224 99 L C 1.312 178.163 176.870 -0.031 0.000 1.148 99 L CA 0.629 55.439 54.840 -0.050 0.000 0.825 99 L CB -0.275 41.764 42.059 -0.034 0.000 0.937 99 L HN 0.287 nan 8.230 nan 0.000 0.450 100 L N -0.584 120.623 121.223 -0.027 0.000 2.628 100 L HA 0.201 4.541 4.340 -0.000 0.000 0.229 100 L C 0.380 177.238 176.870 -0.020 0.000 1.137 100 L CA -0.064 54.779 54.840 0.005 0.000 0.909 100 L CB 0.318 42.427 42.059 0.082 0.000 1.137 100 L HN 0.107 nan 8.230 nan 0.000 0.470 101 I N 0.291 120.828 120.570 -0.054 0.000 2.321 101 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 101 I C 1.049 177.126 176.117 -0.068 0.000 0.998 101 I CA -0.250 61.012 61.300 -0.064 0.000 1.227 101 I CB 1.319 39.278 38.000 -0.068 0.000 1.368 101 I HN 0.214 nan 8.210 nan 0.000 0.466 102 A N 5.790 128.553 122.820 -0.095 0.000 5.479 102 A HA -0.293 4.027 4.320 -0.000 0.000 0.301 102 A C -0.201 177.352 177.584 -0.052 0.000 1.961 102 A CA 1.581 53.567 52.037 -0.085 0.000 0.716 102 A CB -1.201 17.767 19.000 -0.053 0.000 1.266 102 A HN 0.969 nan 8.150 nan 0.000 0.372 103 D N -2.982 117.399 120.400 -0.031 0.000 2.677 103 D HA 0.616 5.256 4.640 -0.000 0.000 0.298 103 D C -2.411 173.881 176.300 -0.014 0.000 1.250 103 D CA -0.526 53.465 54.000 -0.015 0.000 0.888 103 D CB 0.195 40.998 40.800 0.004 0.000 1.397 103 D HN 0.131 nan 8.370 nan 0.000 0.461 104 P HA -0.107 nan 4.420 nan 0.000 0.215 104 P C 1.174 178.505 177.300 0.051 0.000 1.157 104 P CA 1.727 64.820 63.100 -0.012 0.000 0.863 104 P CB 0.180 31.904 31.700 0.040 0.000 0.787 105 Q N -0.661 119.207 119.800 0.114 0.000 2.050 105 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 105 Q C 2.144 178.164 176.000 0.034 0.000 0.980 105 Q CA 1.432 57.324 55.803 0.149 0.000 0.840 105 Q CB -0.987 27.823 28.738 0.119 0.000 0.898 105 Q HN 0.254 nan 8.270 nan 0.000 0.424 106 I N -0.002 120.558 120.570 -0.016 0.000 2.315 106 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 106 I C 2.106 178.120 176.117 -0.171 0.000 1.117 106 I CA 1.038 62.246 61.300 -0.152 0.000 1.404 106 I CB -0.155 37.851 38.000 0.011 0.000 1.071 106 I HN 0.116 nan 8.210 nan 0.000 0.419 107 R N -0.588 119.857 120.500 -0.091 0.000 2.189 107 R HA -0.125 4.215 4.340 -0.000 0.000 0.218 107 R C 2.109 178.364 176.300 -0.075 0.000 1.074 107 R CA 0.994 57.038 56.100 -0.093 0.000 0.991 107 R CB -0.241 29.995 30.300 -0.107 0.000 0.883 107 R HN 0.305 nan 8.270 nan 0.000 0.457 108 Y N -0.161 120.089 120.300 -0.083 0.000 2.293 108 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 108 Y C 2.214 178.041 175.900 -0.122 0.000 1.137 108 Y CA 1.177 59.207 58.100 -0.117 0.000 1.202 108 Y CB 0.179 38.539 38.460 -0.168 0.000 0.990 108 Y HN -0.029 nan 8.280 nan 0.000 0.537 109 M N -1.682 117.885 119.600 -0.055 0.000 2.691 109 M HA 0.248 4.728 4.480 -0.000 0.000 0.261 109 M C 1.316 177.558 176.300 -0.097 0.000 1.227 109 M CA 0.474 55.700 55.300 -0.125 0.000 1.197 109 M CB -1.100 31.288 32.600 -0.353 0.000 1.294 109 M HN 0.022 nan 8.290 nan 0.000 0.508 110 G N 1.865 110.577 108.800 -0.146 0.000 2.441 110 G HA2 0.321 4.281 3.960 -0.000 0.000 0.243 110 G HA3 0.321 4.281 3.960 -0.000 0.000 0.243 110 G C 0.044 174.939 174.900 -0.008 0.000 1.281 110 G CA -0.056 45.021 45.100 -0.038 0.000 0.854 110 G HN 0.400 nan 8.290 nan 0.000 0.560 111 T N 0.135 114.696 114.554 0.012 0.000 2.940 111 T HA 0.404 4.754 4.350 -0.000 0.000 0.288 111 T C 1.488 176.182 174.700 -0.011 0.000 1.033 111 T CA -0.856 61.246 62.100 0.003 0.000 1.033 111 T CB 1.704 70.576 68.868 0.007 0.000 1.079 111 T HN 0.338 nan 8.240 nan 0.000 0.496 112 I N 1.092 121.646 120.570 -0.027 0.000 2.315 112 I HA 0.059 4.229 4.170 -0.000 0.000 0.248 112 I C 2.324 178.395 176.117 -0.076 0.000 1.117 112 I CA 1.726 62.999 61.300 -0.046 0.000 1.404 112 I CB -0.681 37.289 38.000 -0.049 0.000 1.071 112 I HN 0.934 nan 8.210 nan 0.000 0.419 113 G N -0.132 108.618 108.800 -0.084 0.000 2.408 113 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 113 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 113 G C 1.585 176.436 174.900 -0.080 0.000 1.150 113 G CA 0.630 45.652 45.100 -0.130 0.000 0.776 113 G HN 0.524 nan 8.290 nan 0.000 0.542 114 G N 0.394 109.181 108.800 -0.022 0.000 2.422 114 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 114 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 114 G C 1.654 176.581 174.900 0.045 0.000 1.140 114 G CA 0.917 46.030 45.100 0.022 0.000 0.775 114 G HN 0.441 nan 8.290 nan 0.000 0.545 115 N N 1.086 119.804 118.700 0.030 0.000 2.188 115 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 115 N C 2.408 177.961 175.510 0.072 0.000 1.018 115 N CA 1.224 54.305 53.050 0.053 0.000 0.858 115 N CB -0.055 38.449 38.487 0.027 0.000 0.989 115 N HN 0.261 nan 8.380 nan 0.000 0.426 116 A N 0.290 123.116 122.820 0.010 0.000 1.975 116 A HA 0.259 4.579 4.320 -0.000 0.000 0.215 116 A C 2.170 179.829 177.584 0.126 0.000 1.170 116 A CA 1.194 53.247 52.037 0.026 0.000 0.656 116 A CB -0.392 18.405 19.000 -0.338 0.000 0.821 116 A HN 0.361 nan 8.150 nan 0.000 0.449 117 A N -0.139 122.708 122.820 0.045 0.000 2.072 117 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 117 A C 1.846 179.573 177.584 0.237 0.000 1.156 117 A CA 1.036 53.173 52.037 0.167 0.000 0.701 117 A CB -0.740 18.298 19.000 0.064 0.000 0.816 117 A HN 0.660 nan 8.150 nan 0.000 0.458 118 N N 0.258 119.076 118.700 0.197 0.000 2.094 118 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 118 N C 1.299 176.941 175.510 0.221 0.000 1.023 118 N CA 1.425 54.589 53.050 0.190 0.000 0.857 118 N CB -0.272 38.303 38.487 0.146 0.000 1.013 118 N HN 0.580 nan 8.380 nan 0.000 0.426 119 G N 1.170 110.130 108.800 0.267 0.000 2.225 119 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.267 119 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.267 119 G C -0.389 174.442 174.900 -0.115 0.000 1.024 119 G CA 0.672 45.903 45.100 0.218 0.000 0.784 119 G HN 0.664 nan 8.290 nan 0.000 0.507 120 D N -0.112 120.170 120.400 -0.196 0.000 2.280 120 D HA 0.479 5.119 4.640 -0.000 0.000 0.243 120 D C -0.203 175.971 176.300 -0.210 0.000 1.129 120 D CA -2.195 51.579 54.000 -0.376 0.000 0.848 120 D CB 1.278 41.820 40.800 -0.430 0.000 1.107 120 D HN 0.062 nan 8.370 nan 0.000 0.471 121 P HA -0.038 nan 4.420 nan 0.000 0.228 121 P C 1.236 178.473 177.300 -0.105 0.000 1.151 121 P CA 0.533 63.558 63.100 -0.124 0.000 0.770 121 P CB 0.170 31.815 31.700 -0.091 0.000 0.786 122 G N -0.234 108.452 108.800 -0.191 0.000 2.443 122 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 122 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 122 G C 0.806 175.781 174.900 0.125 0.000 1.131 122 G CA -0.068 44.955 45.100 -0.129 0.000 0.775 122 G HN 0.350 nan 8.290 nan 0.000 0.547 123 N N 0.673 119.406 118.700 0.055 0.000 2.441 123 N HA 0.035 4.775 4.740 -0.000 0.000 0.251 123 N C 0.216 175.788 175.510 0.103 0.000 1.242 123 N CA -0.175 52.958 53.050 0.139 0.000 0.898 123 N CB 0.759 39.298 38.487 0.088 0.000 1.100 123 N HN 0.061 nan 8.380 nan 0.000 0.443 124 D N 1.593 122.051 120.400 0.097 0.000 2.213 124 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 124 D C 1.722 178.016 176.300 -0.010 0.000 0.961 124 D CA 0.955 54.994 54.000 0.065 0.000 0.853 124 D CB 0.192 40.960 40.800 -0.052 0.000 0.967 124 D HN 0.539 nan 8.370 nan 0.000 0.496 125 M N 0.540 120.125 119.600 -0.024 0.000 2.159 125 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 125 M C -0.770 175.557 176.300 0.045 0.000 1.063 125 M CA 1.174 56.464 55.300 -0.018 0.000 1.110 125 M CB -1.905 30.689 32.600 -0.010 0.000 1.374 125 M HN -0.087 nan 8.290 nan 0.000 0.411 126 P HA -0.139 nan 4.420 nan 0.000 0.214 126 P C 1.313 178.609 177.300 -0.007 0.000 1.163 126 P CA 2.203 65.292 63.100 -0.018 0.000 0.889 126 P CB -0.159 31.291 31.700 -0.417 0.000 0.790 127 A N -1.278 121.543 122.820 0.001 0.000 2.014 127 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 127 A C 2.089 179.760 177.584 0.145 0.000 1.163 127 A CA 1.075 53.158 52.037 0.076 0.000 0.652 127 A CB -1.558 17.501 19.000 0.100 0.000 0.808 127 A HN 0.141 nan 8.150 nan 0.000 0.449 128 L N -0.805 120.513 121.223 0.158 0.000 2.017 128 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 128 L C 2.256 179.180 176.870 0.091 0.000 1.073 128 L CA 2.028 56.957 54.840 0.148 0.000 0.745 128 L CB -0.494 41.596 42.059 0.052 0.000 0.894 128 L HN 0.287 nan 8.230 nan 0.000 0.432 129 M N -0.952 118.699 119.600 0.085 0.000 2.159 129 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 129 M C 2.238 178.529 176.300 -0.015 0.000 1.063 129 M CA 1.517 56.860 55.300 0.072 0.000 1.110 129 M CB -1.217 31.507 32.600 0.207 0.000 1.374 129 M HN 0.447 nan 8.290 nan 0.000 0.411 130 Q N -0.883 118.917 119.800 0.000 0.000 2.050 130 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 130 Q C 2.474 178.390 176.000 -0.141 0.000 0.980 130 Q CA 1.836 57.578 55.803 -0.101 0.000 0.840 130 Q CB -0.542 28.218 28.738 0.036 0.000 0.898 130 Q HN 0.664 nan 8.270 nan 0.000 0.424 131 C N 0.880 120.229 119.300 0.081 0.000 2.398 131 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 131 C C 2.379 177.397 174.990 0.046 0.000 1.222 131 C CA 0.814 59.927 59.018 0.158 0.000 1.746 131 C CB -0.982 26.869 27.740 0.184 0.000 2.039 131 C HN 0.482 nan 8.230 nan 0.000 0.470 132 L N 0.920 122.141 121.223 -0.004 0.000 2.478 132 L HA 0.179 4.519 4.340 -0.000 0.000 0.223 132 L C 1.880 178.684 176.870 -0.110 0.000 1.140 132 L CA 0.957 55.772 54.840 -0.041 0.000 0.842 132 L CB -0.884 41.156 42.059 -0.032 0.000 0.953 132 L HN 0.665 nan 8.230 nan 0.000 0.452 133 G N 0.836 109.517 108.800 -0.199 0.000 2.295 133 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 133 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 133 G C 0.369 175.146 174.900 -0.204 0.000 1.055 133 G CA 0.139 45.070 45.100 -0.282 0.000 0.922 133 G HN 0.516 nan 8.290 nan 0.000 0.503 134 A N -0.596 122.122 122.820 -0.170 0.000 2.366 134 A HA 0.859 5.179 4.320 -0.000 0.000 0.249 134 A C 0.827 178.285 177.584 -0.211 0.000 1.084 134 A CA 0.848 52.812 52.037 -0.120 0.000 0.794 134 A CB 0.809 19.801 19.000 -0.013 0.000 1.034 134 A HN 2.204 nan 8.150 nan 0.000 0.491 135 A N 0.744 123.490 122.820 -0.122 0.000 2.342 135 A HA 0.668 4.988 4.320 -0.000 0.000 0.323 135 A C -1.368 176.240 177.584 0.039 0.000 1.125 135 A CA -0.455 51.500 52.037 -0.136 0.000 0.785 135 A CB 0.597 19.551 19.000 -0.076 0.000 1.221 135 A HN 0.653 nan 8.150 nan 0.000 0.463 136 Y N 1.076 121.296 120.300 -0.133 0.000 2.335 136 Y HA 0.343 4.893 4.550 -0.000 0.000 0.339 136 Y C 0.453 176.291 175.900 -0.103 0.000 0.987 136 Y CA -1.213 56.784 58.100 -0.173 0.000 1.140 136 Y CB 0.968 39.208 38.460 -0.366 0.000 1.173 136 Y HN 0.658 nan 8.280 nan 0.000 0.486 137 E N 4.679 124.928 120.200 0.081 0.000 2.152 137 E HA 0.423 4.773 4.350 -0.000 0.000 0.285 137 E C -0.988 175.627 176.600 0.026 0.000 1.043 137 E CA -0.326 56.097 56.400 0.038 0.000 0.839 137 E CB 1.018 30.728 29.700 0.017 0.000 1.069 137 E HN 0.493 nan 8.360 nan 0.000 0.399 138 L N 2.544 123.791 121.223 0.040 0.000 2.346 138 L HA 0.471 4.811 4.340 -0.000 0.000 0.276 138 L C -0.043 176.842 176.870 0.025 0.000 1.006 138 L CA -0.687 54.178 54.840 0.041 0.000 0.817 138 L CB 1.987 44.094 42.059 0.080 0.000 1.272 138 L HN 0.405 nan 8.230 nan 0.000 0.421 139 T N 1.464 116.026 114.554 0.014 0.000 2.824 139 T HA 0.723 5.073 4.350 -0.000 0.000 0.282 139 T C 0.085 174.787 174.700 0.003 0.000 0.993 139 T CA -0.482 61.621 62.100 0.006 0.000 0.967 139 T CB 2.012 70.879 68.868 -0.002 0.000 0.960 139 T HN 0.834 nan 8.240 nan 0.000 0.441 140 G N 2.142 110.943 108.800 0.001 0.000 3.086 140 G HA2 0.620 4.580 3.960 -0.000 0.000 0.282 140 G HA3 0.620 4.580 3.960 -0.000 0.000 0.282 140 G C -2.052 172.843 174.900 -0.009 0.000 1.343 140 G CA -1.147 43.951 45.100 -0.004 0.000 0.895 140 G HN 0.384 nan 8.290 nan 0.000 0.557 141 P HA 0.023 nan 4.420 nan 0.000 0.226 141 P C 0.672 177.966 177.300 -0.010 0.000 1.153 141 P CA 1.025 64.116 63.100 -0.014 0.000 0.777 141 P CB 0.570 32.260 31.700 -0.018 0.000 0.794 142 E N -0.438 119.758 120.200 -0.006 0.000 2.474 142 E HA 0.291 4.641 4.350 -0.000 0.000 0.195 142 E C 0.903 177.502 176.600 -0.002 0.000 1.039 142 E CA 0.158 56.556 56.400 -0.004 0.000 0.881 142 E CB 0.344 30.043 29.700 -0.002 0.000 0.970 142 E HN 0.213 nan 8.360 nan 0.000 0.486 143 G N 1.085 109.884 108.800 -0.002 0.000 2.409 143 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.421 143 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.421 143 G C -0.823 174.079 174.900 0.003 0.000 1.259 143 G CA -0.581 44.518 45.100 -0.001 0.000 1.011 143 G HN 0.258 nan 8.290 nan 0.000 0.497 144 A N -0.034 122.788 122.820 0.004 0.000 2.316 144 A HA 0.921 5.241 4.320 -0.000 0.000 0.284 144 A C 0.660 178.250 177.584 0.011 0.000 1.115 144 A CA 0.933 52.974 52.037 0.007 0.000 0.812 144 A CB 0.530 19.533 19.000 0.005 0.000 1.064 144 A HN 1.745 nan 8.150 nan 0.000 0.489 145 R N 0.617 121.128 120.500 0.018 0.000 2.795 145 R HA 0.796 5.136 4.340 -0.000 0.000 0.268 145 R C -1.800 174.517 176.300 0.029 0.000 1.041 145 R CA -0.850 55.263 56.100 0.020 0.000 0.927 145 R CB 1.143 31.457 30.300 0.023 0.000 1.235 145 R HN 0.449 nan 8.270 nan 0.000 0.463 146 I N 1.333 121.917 120.570 0.023 0.000 2.465 146 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 146 I C -0.884 175.245 176.117 0.021 0.000 1.014 146 I CA -1.340 59.973 61.300 0.021 0.000 1.093 146 I CB 2.397 40.398 38.000 0.000 0.000 1.267 146 I HN 0.275 nan 8.210 nan 0.000 0.431 147 V N 5.075 125.008 119.914 0.031 0.000 2.487 147 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 147 V C 0.422 176.449 176.094 -0.112 0.000 1.028 147 V CA -0.784 61.528 62.300 0.020 0.000 0.860 147 V CB 1.704 33.623 31.823 0.161 0.000 0.991 147 V HN 0.866 nan 8.190 nan 0.000 0.427 148 A N 3.645 126.381 122.820 -0.140 0.000 2.531 148 A HA 0.516 4.836 4.320 -0.000 0.000 0.236 148 A C 1.644 178.993 177.584 -0.391 0.000 1.062 148 A CA 0.574 52.458 52.037 -0.254 0.000 0.760 148 A CB 0.321 19.203 19.000 -0.196 0.000 0.995 148 A HN 1.491 nan 8.150 nan 0.000 0.501 149 A N 2.296 124.728 122.820 -0.646 0.000 1.940 149 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 149 A C 2.131 179.641 177.584 -0.123 0.000 1.176 149 A CA 1.832 53.468 52.037 -0.668 0.000 0.631 149 A CB -0.422 18.245 19.000 -0.554 0.000 0.814 149 A HN 0.896 nan 8.150 nan 0.000 0.446 150 R N -0.469 119.926 120.500 -0.174 0.000 2.193 150 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 150 R C 0.399 176.731 176.300 0.054 0.000 1.110 150 R CA 1.307 57.368 56.100 -0.065 0.000 0.988 150 R CB -0.114 30.027 30.300 -0.264 0.000 0.871 150 R HN 0.461 nan 8.270 nan 0.000 0.458 151 D N -1.468 118.939 120.400 0.012 0.000 2.398 151 D HA -0.041 4.599 4.640 -0.000 0.000 0.210 151 D C 0.645 176.980 176.300 0.057 0.000 1.094 151 D CA 0.252 54.276 54.000 0.041 0.000 0.839 151 D CB 0.246 41.048 40.800 0.003 0.000 0.963 151 D HN 0.205 nan 8.370 nan 0.000 0.506 152 Y N 0.082 120.309 120.300 -0.122 0.000 2.490 152 Y HA 0.045 4.595 4.550 -0.000 0.000 0.285 152 Y C -0.269 175.414 175.900 -0.362 0.000 1.117 152 Y CA 0.494 58.406 58.100 -0.313 0.000 1.262 152 Y CB 0.236 38.378 38.460 -0.529 0.000 1.043 152 Y HN -0.210 nan 8.280 nan 0.000 0.553 153 Y N 0.490 120.869 120.300 0.131 0.000 2.328 153 Y HA 0.337 4.887 4.550 -0.000 0.000 0.337 153 Y C 0.693 176.630 175.900 0.062 0.000 0.966 153 Y CA -0.705 57.454 58.100 0.099 0.000 1.136 153 Y CB 1.789 40.345 38.460 0.159 0.000 1.170 153 Y HN -0.082 nan 8.280 nan 0.000 0.470 154 Q N 1.585 121.489 119.800 0.173 0.000 2.353 154 Q HA 0.425 4.765 4.340 -0.000 0.000 0.240 154 Q C 0.628 176.700 176.000 0.120 0.000 0.868 154 Q CA 0.375 56.247 55.803 0.115 0.000 0.944 154 Q CB 1.683 30.453 28.738 0.053 0.000 1.104 154 Q HN 0.916 nan 8.270 nan 0.000 0.531 155 G N -0.624 108.304 108.800 0.214 0.000 2.342 155 G HA2 0.509 4.469 3.960 -0.000 0.000 0.297 155 G HA3 0.509 4.469 3.960 -0.000 0.000 0.297 155 G C -1.587 173.471 174.900 0.263 0.000 1.313 155 G CA -0.500 44.717 45.100 0.195 0.000 0.830 155 G HN 0.078 nan 8.290 nan 0.000 0.506 156 A N -0.739 122.211 122.820 0.217 0.000 2.515 156 A HA 0.498 4.818 4.320 -0.000 0.000 0.263 156 A C 0.461 178.194 177.584 0.249 0.000 1.096 156 A CA 0.857 52.946 52.037 0.087 0.000 0.769 156 A CB -1.022 18.018 19.000 0.067 0.000 1.040 156 A HN 1.786 nan 8.150 nan 0.000 0.505 157 Y N -0.960 119.389 120.300 0.082 0.000 4.409 157 Y HA -0.242 4.308 4.550 -0.000 0.000 0.228 157 Y C -0.282 175.476 175.900 -0.237 0.000 1.108 157 Y CA 1.300 59.357 58.100 -0.073 0.000 1.955 157 Y CB -2.773 35.590 38.460 -0.162 0.000 1.615 157 Y HN 0.608 nan 8.280 nan 0.000 0.665 158 F N 0.332 120.364 119.950 0.136 0.000 2.445 158 F HA 0.585 5.112 4.527 -0.000 0.000 0.348 158 F C 0.488 176.268 175.800 -0.033 0.000 1.125 158 F CA -0.373 57.655 58.000 0.047 0.000 0.983 158 F CB 1.600 40.625 39.000 0.041 0.000 1.198 158 F HN 0.006 nan 8.300 nan 0.000 0.436 159 T N -0.822 113.717 114.554 -0.025 0.000 2.864 159 T HA 0.682 5.032 4.350 -0.000 0.000 0.289 159 T C 0.613 175.054 174.700 -0.433 0.000 1.082 159 T CA -0.399 61.472 62.100 -0.382 0.000 1.009 159 T CB 1.698 70.150 68.868 -0.692 0.000 1.234 159 T HN 0.394 nan 8.240 nan 0.000 0.526 160 A N 0.120 122.478 122.820 -0.771 0.000 2.206 160 A HA 0.341 4.661 4.320 -0.000 0.000 0.211 160 A C 0.989 178.417 177.584 -0.259 0.000 1.158 160 A CA -0.159 51.637 52.037 -0.400 0.000 0.761 160 A CB -0.937 17.889 19.000 -0.290 0.000 0.801 160 A HN 0.816 nan 8.150 nan 0.000 0.473 161 I N 0.673 121.056 120.570 -0.313 0.000 2.692 161 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 161 I C 0.050 176.139 176.117 -0.046 0.000 1.159 161 I CA 0.156 61.421 61.300 -0.058 0.000 1.423 161 I CB 0.568 38.583 38.000 0.024 0.000 1.380 161 I HN 0.347 nan 8.210 nan 0.000 0.580 162 E N 7.147 127.342 120.200 -0.009 0.000 2.249 162 E HA 0.398 4.748 4.350 -0.000 0.000 0.263 162 E C -2.382 174.211 176.600 -0.011 0.000 0.950 162 E CA -1.997 54.397 56.400 -0.011 0.000 0.827 162 E CB 1.018 30.716 29.700 -0.003 0.000 1.220 162 E HN 0.390 nan 8.360 nan 0.000 0.411 163 P HA -0.028 nan 4.420 nan 0.000 0.262 163 P C 0.476 177.764 177.300 -0.019 0.000 1.182 163 P CA 1.012 64.101 63.100 -0.019 0.000 0.761 163 P CB 0.242 31.931 31.700 -0.018 0.000 0.795 164 G N 1.637 110.422 108.800 -0.024 0.000 2.176 164 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 164 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 164 G C 0.051 174.939 174.900 -0.019 0.000 0.979 164 G CA -0.289 44.794 45.100 -0.028 0.000 0.641 164 G HN 0.552 nan 8.290 nan 0.000 0.530 165 E N -0.240 119.956 120.200 -0.008 0.000 2.313 165 E HA 0.662 5.012 4.350 -0.000 0.000 0.272 165 E C 0.136 176.739 176.600 0.005 0.000 1.038 165 E CA -0.493 55.910 56.400 0.004 0.000 0.863 165 E CB 1.236 30.950 29.700 0.023 0.000 1.060 165 E HN 0.272 nan 8.360 nan 0.000 0.402 166 L N 2.719 123.945 121.223 0.003 0.000 2.346 166 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 166 L C -0.423 176.448 176.870 0.001 0.000 1.007 166 L CA -0.917 53.923 54.840 -0.001 0.000 0.818 166 L CB 1.465 43.517 42.059 -0.013 0.000 1.284 166 L HN 0.380 nan 8.230 nan 0.000 0.424 167 L N 2.145 123.360 121.223 -0.014 0.000 2.369 167 L HA 0.141 4.481 4.340 -0.000 0.000 0.279 167 L C 1.134 177.966 176.870 -0.064 0.000 1.108 167 L CA 0.058 54.863 54.840 -0.059 0.000 0.852 167 L CB 1.058 43.031 42.059 -0.144 0.000 1.169 167 L HN 0.871 nan 8.230 nan 0.000 0.452 168 T N 1.209 115.734 114.554 -0.047 0.000 3.039 168 T HA 0.490 4.840 4.350 -0.000 0.000 0.250 168 T C 0.478 175.153 174.700 -0.042 0.000 1.052 168 T CA 0.337 62.416 62.100 -0.036 0.000 1.125 168 T CB 0.377 69.233 68.868 -0.019 0.000 0.908 168 T HN 0.611 nan 8.240 nan 0.000 0.473 169 A N 0.273 123.064 122.820 -0.049 0.000 2.610 169 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 169 A C -1.775 175.786 177.584 -0.039 0.000 1.086 169 A CA -1.012 51.001 52.037 -0.040 0.000 0.677 169 A CB 0.977 19.968 19.000 -0.015 0.000 1.278 169 A HN 0.357 nan 8.150 nan 0.000 0.414 170 I N 0.964 121.520 120.570 -0.023 0.000 2.406 170 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 170 I C 0.213 176.354 176.117 0.040 0.000 0.999 170 I CA -0.441 60.882 61.300 0.038 0.000 1.124 170 I CB 1.845 39.852 38.000 0.012 0.000 1.289 170 I HN 0.711 nan 8.210 nan 0.000 0.441 171 R N 7.522 128.053 120.500 0.052 0.000 2.265 171 R HA 0.644 4.984 4.340 -0.000 0.000 0.328 171 R C -1.411 174.891 176.300 0.003 0.000 0.969 171 R CA -0.442 55.670 56.100 0.019 0.000 0.832 171 R CB 0.844 31.149 30.300 0.009 0.000 1.139 171 R HN 0.617 nan 8.270 nan 0.000 0.457 172 I N 6.808 127.375 120.570 -0.006 0.000 2.382 172 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 172 I C -2.182 173.910 176.117 -0.042 0.000 1.002 172 I CA -2.834 58.450 61.300 -0.027 0.000 1.135 172 I CB 2.150 40.135 38.000 -0.025 0.000 1.288 172 I HN 0.417 nan 8.210 nan 0.000 0.448 173 P HA 0.024 nan 4.420 nan 0.000 0.267 173 P C -0.382 176.867 177.300 -0.085 0.000 1.205 173 P CA -0.092 62.970 63.100 -0.062 0.000 0.765 173 P CB 0.541 32.200 31.700 -0.069 0.000 0.828 174 V N 6.946 126.813 119.914 -0.079 0.000 2.455 174 V HA 0.155 4.275 4.120 -0.000 0.000 0.273 174 V C -1.687 174.317 176.094 -0.149 0.000 1.045 174 V CA -1.258 60.974 62.300 -0.113 0.000 0.976 174 V CB 0.229 32.006 31.823 -0.076 0.000 0.993 174 V HN 0.575 nan 8.190 nan 0.000 0.475 175 P HA 0.251 nan 4.420 nan 0.000 0.272 175 P C -2.578 174.613 177.300 -0.181 0.000 1.240 175 P CA -1.181 61.713 63.100 -0.343 0.000 0.791 175 P CB -0.236 30.931 31.700 -0.888 0.000 0.978 176 P HA 0.008 nan 4.420 nan 0.000 0.267 176 P C -0.144 177.247 177.300 0.150 0.000 1.200 176 P CA 0.084 63.207 63.100 0.038 0.000 0.772 176 P CB -0.191 31.539 31.700 0.051 0.000 0.855 177 T N -0.675 113.942 114.554 0.106 0.000 2.946 177 T HA 0.272 4.622 4.350 -0.000 0.000 0.312 177 T C 1.250 176.017 174.700 0.111 0.000 1.066 177 T CA 0.318 62.484 62.100 0.110 0.000 1.138 177 T CB -0.423 68.477 68.868 0.054 0.000 1.014 177 T HN 0.898 nan 8.240 nan 0.000 0.544 178 G N 1.878 110.724 108.800 0.078 0.000 2.162 178 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 178 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 178 G C 0.212 175.144 174.900 0.054 0.000 0.976 178 G CA 0.338 45.460 45.100 0.038 0.000 0.655 178 G HN 1.517 nan 8.290 nan 0.000 0.533 179 H N 0.450 119.562 119.070 0.071 0.000 2.852 179 H HA 0.495 5.051 4.556 -0.000 0.000 0.362 179 H C 0.869 176.297 175.328 0.167 0.000 1.122 179 H CA 0.120 56.225 56.048 0.095 0.000 1.419 179 H CB 0.482 30.294 29.762 0.082 0.000 1.401 179 H HN 0.493 nan 8.280 nan 0.000 0.609 180 G N 1.413 110.298 108.800 0.141 0.000 2.448 180 G HA2 0.429 4.389 3.960 -0.000 0.000 0.285 180 G HA3 0.429 4.389 3.960 -0.000 0.000 0.285 180 G C -1.398 173.649 174.900 0.245 0.000 1.176 180 G CA -0.459 44.671 45.100 0.051 0.000 0.852 180 G HN 0.818 nan 8.290 nan 0.000 0.530 181 Y N -2.046 118.265 120.300 0.018 0.000 2.624 181 Y HA 0.794 5.344 4.550 -0.000 0.000 0.334 181 Y C -0.445 175.485 175.900 0.050 0.000 1.155 181 Y CA -1.588 56.565 58.100 0.088 0.000 1.046 181 Y CB 1.103 39.638 38.460 0.125 0.000 1.316 181 Y HN 1.162 nan 8.280 nan 0.000 0.457 182 A N 1.452 124.367 122.820 0.158 0.000 2.594 182 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 182 A C -2.807 174.896 177.584 0.198 0.000 1.056 182 A CA -0.728 51.367 52.037 0.096 0.000 0.693 182 A CB 1.208 20.189 19.000 -0.032 0.000 1.278 182 A HN 1.060 nan 8.150 nan 0.000 0.408 183 Y N 0.739 121.085 120.300 0.076 0.000 2.326 183 Y HA 0.641 5.191 4.550 -0.000 0.000 0.329 183 Y C -0.312 175.604 175.900 0.028 0.000 0.973 183 Y CA -0.317 57.816 58.100 0.055 0.000 1.162 183 Y CB 1.740 40.236 38.460 0.061 0.000 1.147 183 Y HN 0.775 nan 8.280 nan 0.000 0.456 184 E N 5.408 125.428 120.200 -0.299 0.000 2.155 184 E HA 0.345 4.695 4.350 -0.000 0.000 0.264 184 E C -1.554 174.896 176.600 -0.251 0.000 0.886 184 E CA -0.663 55.632 56.400 -0.174 0.000 0.752 184 E CB 0.953 30.570 29.700 -0.137 0.000 1.133 184 E HN 0.556 nan 8.360 nan 0.000 0.414 185 K N 4.377 124.727 120.400 -0.083 0.000 2.324 185 K HA 0.485 4.805 4.320 -0.000 0.000 0.253 185 K C -1.604 174.992 176.600 -0.008 0.000 0.932 185 K CA -1.036 55.231 56.287 -0.034 0.000 0.799 185 K CB 1.011 33.588 32.500 0.128 0.000 1.154 185 K HN 0.449 nan 8.250 nan 0.000 0.425 186 L N 5.025 126.239 121.223 -0.016 0.000 2.313 186 L HA 0.514 4.854 4.340 -0.000 0.000 0.283 186 L C -1.285 175.604 176.870 0.032 0.000 1.013 186 L CA 0.170 55.012 54.840 0.003 0.000 0.816 186 L CB 0.841 42.884 42.059 -0.026 0.000 1.236 186 L HN 0.746 nan 8.230 nan 0.000 0.419 187 K N 3.010 123.437 120.400 0.045 0.000 2.522 187 K HA 0.550 4.870 4.320 -0.000 0.000 0.275 187 K C -0.157 176.476 176.600 0.054 0.000 1.006 187 K CA -0.922 55.397 56.287 0.053 0.000 0.890 187 K CB 1.556 34.080 32.500 0.039 0.000 1.475 187 K HN 0.412 nan 8.250 nan 0.000 0.441 188 R N 0.203 120.736 120.500 0.055 0.000 2.119 188 R HA 0.011 4.351 4.340 -0.000 0.000 0.222 188 R C -0.021 176.298 176.300 0.031 0.000 1.088 188 R CA 1.324 57.453 56.100 0.048 0.000 0.984 188 R CB -0.075 30.256 30.300 0.051 0.000 0.884 188 R HN 0.722 nan 8.270 nan 0.000 0.447 189 K N -1.037 119.376 120.400 0.021 0.000 2.711 189 K HA 0.198 4.518 4.320 -0.000 0.000 0.294 189 K C -0.931 175.668 176.600 -0.001 0.000 1.037 189 K CA -0.968 55.326 56.287 0.012 0.000 0.858 189 K CB 0.715 33.222 32.500 0.011 0.000 1.521 189 K HN -0.297 nan 8.250 nan 0.000 0.386 190 I N 1.600 122.168 120.570 -0.003 0.000 2.989 190 I HA -0.104 4.066 4.170 -0.000 0.000 0.311 190 I C 1.545 177.641 176.117 -0.035 0.000 1.221 190 I CA 2.581 63.872 61.300 -0.015 0.000 1.449 190 I CB -0.671 37.325 38.000 -0.007 0.000 1.325 190 I HN 1.095 nan 8.210 nan 0.000 0.557 191 G N 4.866 113.628 108.800 -0.065 0.000 2.241 191 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 191 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 191 G C 0.212 174.983 174.900 -0.214 0.000 0.998 191 G CA 0.291 45.321 45.100 -0.117 0.000 0.621 191 G HN 0.624 nan 8.290 nan 0.000 0.519 192 D N 0.352 120.667 120.400 -0.141 0.000 2.345 192 D HA 0.474 5.114 4.640 -0.000 0.000 0.247 192 D C 0.629 176.816 176.300 -0.189 0.000 1.108 192 D CA -0.424 53.493 54.000 -0.137 0.000 0.894 192 D CB 0.142 40.937 40.800 -0.010 0.000 1.203 192 D HN 0.234 nan 8.370 nan 0.000 0.430 193 Y N 1.107 121.433 120.300 0.043 0.000 2.457 193 Y HA 0.301 4.851 4.550 -0.000 0.000 0.341 193 Y C 1.103 177.029 175.900 0.044 0.000 1.240 193 Y CA -0.528 57.597 58.100 0.042 0.000 1.437 193 Y CB 0.311 38.791 38.460 0.032 0.000 1.328 193 Y HN 0.378 nan 8.280 nan 0.000 0.588 194 A N 1.972 124.911 122.820 0.200 0.000 2.511 194 A HA 0.097 4.417 4.320 -0.000 0.000 0.242 194 A C 1.257 178.897 177.584 0.095 0.000 1.069 194 A CA 0.131 52.237 52.037 0.116 0.000 0.763 194 A CB -0.129 18.930 19.000 0.099 0.000 1.001 194 A HN 0.942 nan 8.150 nan 0.000 0.498 195 T N 1.283 115.877 114.554 0.066 0.000 2.708 195 T HA 0.211 4.561 4.350 -0.000 0.000 0.266 195 T C 0.836 175.519 174.700 -0.028 0.000 1.037 195 T CA 1.939 64.063 62.100 0.040 0.000 1.146 195 T CB -0.203 68.698 68.868 0.054 0.000 0.865 195 T HN 1.471 nan 8.240 nan 0.000 0.435 196 A N -0.548 122.243 122.820 -0.050 0.000 2.605 196 A HA 0.790 5.110 4.320 -0.000 0.000 0.294 196 A C -1.527 176.008 177.584 -0.082 0.000 1.062 196 A CA -0.335 51.656 52.037 -0.076 0.000 0.682 196 A CB 1.106 20.024 19.000 -0.136 0.000 1.278 196 A HN 0.519 nan 8.150 nan 0.000 0.410 197 A N -0.078 122.678 122.820 -0.106 0.000 2.587 197 A HA 1.024 5.344 4.320 -0.000 0.000 0.293 197 A C -0.502 176.903 177.584 -0.298 0.000 1.087 197 A CA -0.015 51.881 52.037 -0.235 0.000 0.692 197 A CB 1.414 20.269 19.000 -0.242 0.000 1.291 197 A HN 2.616 nan 8.150 nan 0.000 0.407 198 A N 0.176 122.733 122.820 -0.439 0.000 2.393 198 A HA 0.862 5.182 4.320 -0.000 0.000 0.306 198 A C -0.223 177.124 177.584 -0.396 0.000 1.050 198 A CA 0.086 51.942 52.037 -0.302 0.000 0.724 198 A CB 1.295 20.191 19.000 -0.174 0.000 1.248 198 A HN 2.404 nan 8.150 nan 0.000 0.424 199 A N 1.578 124.318 122.820 -0.133 0.000 2.304 199 A HA 0.730 5.050 4.320 -0.000 0.000 0.323 199 A C -0.756 176.888 177.584 0.100 0.000 1.195 199 A CA -0.456 51.638 52.037 0.095 0.000 0.826 199 A CB 0.879 20.067 19.000 0.312 0.000 1.184 199 A HN 1.277 nan 8.150 nan 0.000 0.496 200 V N 2.865 122.851 119.914 0.120 0.000 2.709 200 V HA 0.565 4.685 4.120 -0.000 0.000 0.308 200 V C -0.635 175.560 176.094 0.168 0.000 1.062 200 V CA -0.471 61.895 62.300 0.111 0.000 0.901 200 V CB 1.905 33.761 31.823 0.055 0.000 1.003 200 V HN 0.723 nan 8.190 nan 0.000 0.425 201 V N 5.630 125.643 119.914 0.165 0.000 2.789 201 V HA 0.776 4.896 4.120 -0.000 0.000 0.311 201 V C -0.894 175.291 176.094 0.152 0.000 1.073 201 V CA -0.573 61.849 62.300 0.202 0.000 0.921 201 V CB 1.883 33.806 31.823 0.167 0.000 1.009 201 V HN 0.848 nan 8.190 nan 0.000 0.426 202 L N 1.895 123.219 121.223 0.168 0.000 2.622 202 L HA 1.015 5.355 4.340 -0.000 0.000 0.258 202 L C -0.438 176.509 176.870 0.129 0.000 0.996 202 L CA -0.423 54.487 54.840 0.115 0.000 0.858 202 L CB 2.033 44.137 42.059 0.074 0.000 1.449 202 L HN 0.706 nan 8.230 nan 0.000 0.411 203 T N -1.109 113.501 114.554 0.094 0.000 2.916 203 T HA 0.888 5.238 4.350 -0.000 0.000 0.292 203 T C -0.425 174.307 174.700 0.054 0.000 1.055 203 T CA -0.817 61.336 62.100 0.088 0.000 1.009 203 T CB 1.771 70.689 68.868 0.084 0.000 1.118 203 T HN 0.669 nan 8.240 nan 0.000 0.497 204 M N 1.582 121.209 119.600 0.045 0.000 2.644 204 M HA 0.720 5.200 4.480 -0.000 0.000 0.304 204 M C -0.525 175.790 176.300 0.025 0.000 1.215 204 M CA -0.771 54.546 55.300 0.028 0.000 0.871 204 M CB 1.957 34.568 32.600 0.019 0.000 1.740 204 M HN 0.880 nan 8.290 nan 0.000 0.464 205 S N -0.461 115.250 115.700 0.018 0.000 2.603 205 S HA 0.589 5.059 4.470 -0.000 0.000 0.274 205 S C 0.251 174.858 174.600 0.010 0.000 1.168 205 S CA 0.449 58.658 58.200 0.015 0.000 0.963 205 S CB 1.149 64.359 63.200 0.016 0.000 1.078 205 S HN 1.220 nan 8.310 nan 0.000 0.477 206 G N 2.562 111.366 108.800 0.008 0.000 2.198 206 G HA2 0.017 3.977 3.960 -0.000 0.000 0.260 206 G HA3 0.017 3.977 3.960 -0.000 0.000 0.260 206 G C 1.310 176.212 174.900 0.003 0.000 1.025 206 G CA 0.897 46.000 45.100 0.005 0.000 0.769 206 G HN 2.270 nan 8.290 nan 0.000 0.507 207 G N -2.040 106.762 108.800 0.003 0.000 2.136 207 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.242 207 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.242 207 G C 0.104 175.005 174.900 0.001 0.000 0.989 207 G CA 1.180 46.280 45.100 0.001 0.000 0.682 207 G HN 1.182 nan 8.290 nan 0.000 0.522 208 K N -0.473 119.930 120.400 0.004 0.000 2.427 208 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 208 K C 0.075 176.680 176.600 0.009 0.000 0.931 208 K CA -0.710 55.580 56.287 0.005 0.000 0.793 208 K CB 1.520 34.022 32.500 0.004 0.000 1.211 208 K HN 0.444 nan 8.250 nan 0.000 0.426 209 C N 3.564 122.869 119.300 0.009 0.000 2.629 209 C HA 0.213 4.673 4.460 -0.000 0.000 0.410 209 C C 1.492 176.493 174.990 0.018 0.000 1.339 209 C CA -0.306 58.721 59.018 0.015 0.000 1.810 209 C CB -0.961 26.786 27.740 0.012 0.000 2.549 209 C HN 0.649 nan 8.230 nan 0.000 0.589 210 V N 4.649 124.578 119.914 0.025 0.000 2.795 210 V HA 0.175 4.295 4.120 -0.000 0.000 0.243 210 V C 1.268 177.380 176.094 0.031 0.000 1.069 210 V CA 1.655 63.971 62.300 0.026 0.000 1.089 210 V CB -0.168 31.671 31.823 0.027 0.000 0.756 210 V HN 0.997 nan 8.190 nan 0.000 0.471 211 T N -1.575 113.003 114.554 0.040 0.000 2.903 211 T HA 0.846 5.196 4.350 -0.000 0.000 0.299 211 T C -0.899 173.835 174.700 0.057 0.000 1.093 211 T CA -0.154 61.975 62.100 0.049 0.000 1.002 211 T CB 2.549 71.448 68.868 0.051 0.000 1.127 211 T HN 0.522 nan 8.240 nan 0.000 0.488 212 A N 1.080 123.939 122.820 0.065 0.000 2.547 212 A HA 0.859 5.179 4.320 -0.000 0.000 0.297 212 A C -0.594 177.053 177.584 0.106 0.000 1.056 212 A CA -0.752 51.328 52.037 0.071 0.000 0.688 212 A CB 1.775 20.799 19.000 0.040 0.000 1.282 212 A HN 1.237 nan 8.150 nan 0.000 0.400 213 S N 0.944 116.726 115.700 0.137 0.000 2.540 213 S HA 0.804 5.274 4.470 -0.000 0.000 0.275 213 S C -1.391 173.324 174.600 0.191 0.000 1.123 213 S CA -0.424 57.914 58.200 0.231 0.000 0.907 213 S CB 0.695 64.083 63.200 0.313 0.000 1.081 213 S HN 0.656 nan 8.310 nan 0.000 0.476 214 I N 2.973 123.654 120.570 0.185 0.000 2.499 214 I HA 0.561 4.731 4.170 -0.000 0.000 0.288 214 I C 0.441 176.671 176.117 0.189 0.000 1.048 214 I CA -0.710 60.657 61.300 0.111 0.000 1.062 214 I CB 2.204 40.200 38.000 -0.006 0.000 1.238 214 I HN 0.720 nan 8.210 nan 0.000 0.426 215 G N 6.380 115.288 108.800 0.178 0.000 2.420 215 G HA2 0.815 4.775 3.960 -0.000 0.000 0.331 215 G HA3 0.815 4.775 3.960 -0.000 0.000 0.331 215 G C -1.148 173.797 174.900 0.076 0.000 1.168 215 G CA -0.563 44.645 45.100 0.181 0.000 0.936 215 G HN 0.421 nan 8.290 nan 0.000 0.479 216 L N 1.047 122.304 121.223 0.056 0.000 2.356 216 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 216 L C -0.080 176.799 176.870 0.015 0.000 0.996 216 L CA -0.711 54.130 54.840 0.002 0.000 0.822 216 L CB 2.449 44.498 42.059 -0.017 0.000 1.256 216 L HN 0.362 nan 8.230 nan 0.000 0.413 217 T N 1.575 116.134 114.554 0.009 0.000 2.795 217 T HA 0.198 4.548 4.350 -0.000 0.000 0.282 217 T C 0.513 175.222 174.700 0.015 0.000 0.980 217 T CA -0.175 61.949 62.100 0.039 0.000 1.012 217 T CB 0.827 69.772 68.868 0.129 0.000 0.936 217 T HN 0.668 nan 8.240 nan 0.000 0.457 218 N N 1.445 120.150 118.700 0.007 0.000 2.735 218 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 218 N C 0.206 175.711 175.510 -0.008 0.000 1.083 218 N CA 1.079 54.130 53.050 0.001 0.000 0.703 218 N CB -1.175 37.334 38.487 0.037 0.000 1.005 218 N HN 0.558 nan 8.380 nan 0.000 0.550 219 V N -3.754 116.150 119.914 -0.017 0.000 2.909 219 V HA 0.918 5.038 4.120 -0.000 0.000 0.362 219 V C 0.456 176.541 176.094 -0.016 0.000 1.356 219 V CA 0.309 62.596 62.300 -0.023 0.000 1.195 219 V CB 0.295 32.095 31.823 -0.039 0.000 1.256 219 V HN 0.546 nan 8.190 nan 0.000 0.567 220 A N 1.403 124.216 122.820 -0.012 0.000 2.438 220 A HA 0.506 4.826 4.320 -0.000 0.000 0.301 220 A C 0.343 177.924 177.584 -0.006 0.000 1.101 220 A CA -0.117 51.917 52.037 -0.004 0.000 0.621 220 A CB 0.192 19.194 19.000 0.003 0.000 1.350 220 A HN 0.435 nan 8.150 nan 0.000 0.496 221 N N -0.905 117.798 118.700 0.005 0.000 2.461 221 N HA 0.101 4.841 4.740 -0.000 0.000 0.188 221 N C 0.400 175.921 175.510 0.018 0.000 1.134 221 N CA 1.076 54.131 53.050 0.009 0.000 0.878 221 N CB 0.022 38.524 38.487 0.025 0.000 0.972 221 N HN 0.812 nan 8.380 nan 0.000 0.456 222 T N -3.106 111.459 114.554 0.018 0.000 2.887 222 T HA 0.442 4.792 4.350 -0.000 0.000 0.292 222 T C -3.074 171.599 174.700 -0.046 0.000 1.087 222 T CA -2.157 59.951 62.100 0.014 0.000 1.009 222 T CB 2.081 71.008 68.868 0.098 0.000 1.203 222 T HN -0.188 nan 8.240 nan 0.000 0.518 223 P HA 0.282 nan 4.420 nan 0.000 0.270 223 P C -0.938 176.360 177.300 -0.004 0.000 1.221 223 P CA -0.334 62.698 63.100 -0.113 0.000 0.788 223 P CB 0.511 32.048 31.700 -0.271 0.000 0.904 224 L N 0.363 121.612 121.223 0.042 0.000 2.408 224 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 224 L C -0.550 176.430 176.870 0.183 0.000 0.986 224 L CA -0.781 54.117 54.840 0.097 0.000 0.820 224 L CB 2.092 44.179 42.059 0.047 0.000 1.303 224 L HN 0.428 nan 8.230 nan 0.000 0.411 225 W N 3.050 124.357 121.300 0.012 0.000 2.335 225 W HA 0.610 5.270 4.660 -0.000 0.000 0.307 225 W C -0.227 176.295 176.519 0.005 0.000 1.117 225 W CA -1.113 56.239 57.345 0.012 0.000 1.228 225 W CB 1.464 30.935 29.460 0.019 0.000 1.240 225 W HN 0.497 nan 8.180 nan 0.000 0.468 226 A N 5.630 128.241 122.820 -0.348 0.000 3.016 226 A HA 0.152 4.472 4.320 -0.000 0.000 0.303 226 A C 1.285 178.448 177.584 -0.702 0.000 1.507 226 A CA -0.175 51.628 52.037 -0.390 0.000 1.196 226 A CB -0.399 18.481 19.000 -0.200 0.000 1.169 226 A HN 0.876 nan 8.150 nan 0.000 0.544 227 E N 1.182 120.771 120.200 -1.017 0.000 2.051 227 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 227 E C 1.382 177.647 176.600 -0.559 0.000 0.991 227 E CA 1.598 57.253 56.400 -1.243 0.000 0.799 227 E CB 0.033 29.008 29.700 -1.209 0.000 0.748 227 E HN 0.799 nan 8.360 nan 0.000 0.449 228 E N 0.096 120.076 120.200 -0.367 0.000 2.077 228 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 228 E C 2.076 178.569 176.600 -0.177 0.000 0.989 228 E CA 0.879 57.151 56.400 -0.213 0.000 0.800 228 E CB -0.145 29.464 29.700 -0.152 0.000 0.746 228 E HN 0.350 nan 8.360 nan 0.000 0.452 229 A N 1.402 124.106 122.820 -0.193 0.000 1.933 229 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 229 A C 2.450 179.962 177.584 -0.121 0.000 1.175 229 A CA 1.748 53.703 52.037 -0.138 0.000 0.628 229 A CB -1.006 17.915 19.000 -0.131 0.000 0.814 229 A HN 0.346 nan 8.150 nan 0.000 0.444 230 G N -0.312 108.392 108.800 -0.159 0.000 2.402 230 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 230 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 230 G C 1.625 176.487 174.900 -0.063 0.000 1.162 230 G CA 1.143 46.190 45.100 -0.090 0.000 0.777 230 G HN 0.597 nan 8.290 nan 0.000 0.539 231 K N 0.117 120.462 120.400 -0.092 0.000 2.103 231 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 231 K C 2.320 178.895 176.600 -0.042 0.000 1.048 231 K CA 1.324 57.577 56.287 -0.056 0.000 0.930 231 K CB -0.320 32.137 32.500 -0.072 0.000 0.716 231 K HN 0.155 nan 8.250 nan 0.000 0.444 232 V N 1.392 121.273 119.914 -0.054 0.000 2.809 232 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 232 V C 1.887 177.963 176.094 -0.030 0.000 1.080 232 V CA 1.073 63.348 62.300 -0.041 0.000 1.102 232 V CB -0.163 31.631 31.823 -0.047 0.000 0.705 232 V HN 0.332 nan 8.190 nan 0.000 0.475 233 L N -0.452 120.755 121.223 -0.028 0.000 2.217 233 L HA 0.023 4.363 4.340 -0.000 0.000 0.211 233 L C 1.005 177.871 176.870 -0.007 0.000 1.107 233 L CA 0.304 55.134 54.840 -0.017 0.000 0.783 233 L CB -0.287 41.764 42.059 -0.013 0.000 0.919 233 L HN 0.091 nan 8.230 nan 0.000 0.442 234 V N 1.016 120.926 119.914 -0.005 0.000 2.529 234 V HA 0.224 4.344 4.120 -0.000 0.000 0.292 234 V C 1.253 177.347 176.094 0.001 0.000 1.028 234 V CA 1.113 63.415 62.300 0.004 0.000 1.074 234 V CB 0.418 32.245 31.823 0.008 0.000 0.958 234 V HN 0.634 nan 8.190 nan 0.000 0.481 235 G N 3.669 112.471 108.800 0.004 0.000 2.195 235 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 235 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 235 G C 0.368 175.267 174.900 -0.001 0.000 0.984 235 G CA 0.308 45.409 45.100 0.002 0.000 0.633 235 G HN 1.136 nan 8.290 nan 0.000 0.525 236 T N -2.313 112.239 114.554 -0.003 0.000 2.912 236 T HA 0.755 5.105 4.350 -0.000 0.000 0.280 236 T C 1.333 176.031 174.700 -0.004 0.000 0.989 236 T CA 0.458 62.555 62.100 -0.005 0.000 0.995 236 T CB 1.894 70.756 68.868 -0.009 0.000 1.077 236 T HN 1.406 nan 8.240 nan 0.000 0.531 237 A N 0.647 123.464 122.820 -0.006 0.000 2.278 237 A HA 0.439 4.759 4.320 -0.000 0.000 0.212 237 A C 1.303 178.882 177.584 -0.008 0.000 1.213 237 A CA -0.311 51.723 52.037 -0.006 0.000 0.840 237 A CB -1.175 17.821 19.000 -0.007 0.000 0.866 237 A HN 1.104 nan 8.150 nan 0.000 0.489 238 L N 0.256 121.474 121.223 -0.009 0.000 3.597 238 L HA -0.247 4.093 4.340 -0.000 0.000 0.440 238 L C -0.312 176.549 176.870 -0.015 0.000 1.277 238 L CA 0.486 55.319 54.840 -0.012 0.000 0.852 238 L CB -2.173 39.879 42.059 -0.012 0.000 1.708 238 L HN 0.743 nan 8.230 nan 0.000 0.885 239 D N -1.220 119.171 120.400 -0.014 0.000 2.539 239 D HA 0.252 4.892 4.640 -0.000 0.000 0.276 239 D C 0.996 177.286 176.300 -0.016 0.000 1.206 239 D CA -0.540 53.451 54.000 -0.014 0.000 1.081 239 D CB 0.655 41.447 40.800 -0.012 0.000 1.142 239 D HN 0.107 nan 8.370 nan 0.000 0.595 240 K N -0.419 119.972 120.400 -0.016 0.000 2.057 240 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 240 K C -0.942 175.648 176.600 -0.017 0.000 1.049 240 K CA 0.958 57.235 56.287 -0.017 0.000 0.931 240 K CB -0.909 31.582 32.500 -0.015 0.000 0.714 240 K HN 0.218 nan 8.250 nan 0.000 0.440 241 P HA -0.158 nan 4.420 nan 0.000 0.215 241 P C 0.925 178.214 177.300 -0.019 0.000 1.157 241 P CA 1.928 65.018 63.100 -0.016 0.000 0.868 241 P CB -0.058 31.634 31.700 -0.014 0.000 0.788 242 A N -0.475 122.334 122.820 -0.018 0.000 1.873 242 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 242 A C 2.177 179.746 177.584 -0.025 0.000 1.186 242 A CA 1.337 53.362 52.037 -0.020 0.000 0.616 242 A CB -1.591 17.398 19.000 -0.017 0.000 0.823 242 A HN 0.055 nan 8.150 nan 0.000 0.442 243 L N 0.134 121.343 121.223 -0.024 0.000 2.083 243 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 243 L C 1.890 178.741 176.870 -0.030 0.000 1.083 243 L CA 1.949 56.772 54.840 -0.028 0.000 0.752 243 L CB -1.513 40.530 42.059 -0.027 0.000 0.899 243 L HN 0.388 nan 8.230 nan 0.000 0.433 244 D N -0.019 120.365 120.400 -0.027 0.000 2.123 244 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 244 D C 2.179 178.461 176.300 -0.030 0.000 0.992 244 D CA 1.082 55.066 54.000 -0.027 0.000 0.833 244 D CB 0.075 40.862 40.800 -0.022 0.000 0.954 244 D HN 0.310 nan 8.370 nan 0.000 0.455 245 K N 0.549 120.931 120.400 -0.030 0.000 2.057 245 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 245 K C 2.147 178.721 176.600 -0.043 0.000 1.050 245 K CA 1.028 57.295 56.287 -0.034 0.000 0.935 245 K CB -0.045 32.436 32.500 -0.032 0.000 0.715 245 K HN 0.022 nan 8.250 nan 0.000 0.439 246 A N 1.094 123.888 122.820 -0.044 0.000 1.898 246 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 246 A C 2.373 179.923 177.584 -0.057 0.000 1.181 246 A CA 1.288 53.292 52.037 -0.055 0.000 0.620 246 A CB -0.648 18.322 19.000 -0.050 0.000 0.819 246 A HN 0.060 nan 8.150 nan 0.000 0.442 247 V N -0.053 119.832 119.914 -0.049 0.000 2.332 247 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 247 V C 3.063 179.127 176.094 -0.049 0.000 1.055 247 V CA 1.998 64.269 62.300 -0.050 0.000 1.038 247 V CB -1.234 30.562 31.823 -0.044 0.000 0.651 247 V HN 0.629 nan 8.190 nan 0.000 0.450 248 A N -0.248 122.545 122.820 -0.044 0.000 1.877 248 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 248 A C 2.187 179.742 177.584 -0.048 0.000 1.186 248 A CA 1.943 53.955 52.037 -0.041 0.000 0.620 248 A CB -0.586 18.392 19.000 -0.035 0.000 0.822 248 A HN 0.507 nan 8.150 nan 0.000 0.443 249 L N -0.953 120.236 121.223 -0.057 0.000 2.201 249 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 249 L C 3.001 179.824 176.870 -0.079 0.000 1.105 249 L CA 0.836 55.634 54.840 -0.069 0.000 0.775 249 L CB -0.445 41.565 42.059 -0.082 0.000 0.913 249 L HN 0.457 nan 8.230 nan 0.000 0.440 250 A N -0.020 122.754 122.820 -0.077 0.000 1.872 250 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 250 A C 2.166 179.712 177.584 -0.062 0.000 1.187 250 A CA 1.213 53.204 52.037 -0.078 0.000 0.614 250 A CB -0.367 18.587 19.000 -0.076 0.000 0.826 250 A HN 0.374 nan 8.150 nan 0.000 0.442 251 E N -0.050 120.116 120.200 -0.056 0.000 2.085 251 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 251 E C 2.227 178.803 176.600 -0.041 0.000 0.994 251 E CA 1.048 57.419 56.400 -0.048 0.000 0.801 251 E CB -0.325 29.350 29.700 -0.043 0.000 0.743 251 E HN 0.607 nan 8.360 nan 0.000 0.453 252 A N 1.523 124.318 122.820 -0.041 0.000 2.024 252 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 252 A C 2.207 179.771 177.584 -0.033 0.000 1.164 252 A CA 1.458 53.474 52.037 -0.035 0.000 0.643 252 A CB -0.831 18.146 19.000 -0.038 0.000 0.806 252 A HN 0.447 nan 8.150 nan 0.000 0.451 253 I N -2.244 118.303 120.570 -0.039 0.000 3.793 253 I HA 0.108 4.278 4.170 -0.000 0.000 0.315 253 I C 0.980 177.084 176.117 -0.022 0.000 1.275 253 I CA 0.439 61.720 61.300 -0.031 0.000 1.214 253 I CB -0.722 37.254 38.000 -0.040 0.000 1.018 253 I HN 0.192 nan 8.210 nan 0.000 0.439 254 T N 0.040 114.578 114.554 -0.026 0.000 2.813 254 T HA 0.627 4.977 4.350 -0.000 0.000 0.297 254 T C 0.220 174.912 174.700 -0.014 0.000 1.036 254 T CA -0.046 62.041 62.100 -0.022 0.000 1.044 254 T CB 1.720 70.569 68.868 -0.032 0.000 0.993 254 T HN 0.418 nan 8.240 nan 0.000 0.535 255 A N 2.073 124.887 122.820 -0.010 0.000 3.330 255 A HA 0.566 4.886 4.320 -0.000 0.000 0.256 255 A C -3.057 174.526 177.584 -0.001 0.000 1.185 255 A CA -1.168 50.866 52.037 -0.004 0.000 0.940 255 A CB 0.093 19.092 19.000 -0.001 0.000 1.397 255 A HN 0.644 nan 8.150 nan 0.000 0.678 256 P HA 0.470 nan 4.420 nan 0.000 0.274 256 P C 0.381 177.687 177.300 0.011 0.000 1.246 256 P CA -0.097 63.004 63.100 0.001 0.000 0.795 256 P CB 0.868 32.566 31.700 -0.003 0.000 1.006 257 A N 1.298 124.125 122.820 0.013 0.000 2.407 257 A HA 0.361 4.681 4.320 -0.000 0.000 0.248 257 A C 0.098 177.702 177.584 0.033 0.000 1.082 257 A CA 0.094 52.143 52.037 0.020 0.000 0.785 257 A CB -0.270 18.739 19.000 0.015 0.000 1.020 257 A HN 0.432 nan 8.150 nan 0.000 0.489 258 S N 1.626 117.346 115.700 0.034 0.000 2.404 258 S HA 0.476 4.946 4.470 -0.000 0.000 0.309 258 S C -0.491 174.134 174.600 0.041 0.000 1.076 258 S CA -0.429 57.797 58.200 0.043 0.000 1.095 258 S CB 0.296 63.517 63.200 0.036 0.000 0.972 258 S HN 0.852 nan 8.310 nan 0.000 0.484 259 D N 1.227 121.657 120.400 0.050 0.000 3.076 259 D HA 0.394 5.034 4.640 -0.000 0.000 0.301 259 D C 1.341 177.672 176.300 0.052 0.000 1.260 259 D CA -0.527 53.501 54.000 0.046 0.000 1.027 259 D CB -0.386 40.441 40.800 0.045 0.000 1.370 259 D HN 0.288 nan 8.370 nan 0.000 0.602 260 G N -0.914 107.918 108.800 0.052 0.000 2.498 260 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 260 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 260 G C 1.177 176.114 174.900 0.062 0.000 1.119 260 G CA 0.404 45.534 45.100 0.050 0.000 0.766 260 G HN 0.352 nan 8.290 nan 0.000 0.552 261 R N -0.192 120.360 120.500 0.086 0.000 2.299 261 R HA 0.348 4.688 4.340 -0.000 0.000 0.197 261 R C 1.123 177.525 176.300 0.171 0.000 0.971 261 R CA 0.435 56.609 56.100 0.123 0.000 1.030 261 R CB 0.065 30.442 30.300 0.129 0.000 0.932 261 R HN 0.404 nan 8.270 nan 0.000 0.477 262 G N 0.929 109.802 108.800 0.121 0.000 2.381 262 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.672 262 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.672 262 G C -3.078 171.904 174.900 0.137 0.000 1.324 262 G CA -1.233 43.939 45.100 0.120 0.000 0.975 262 G HN -0.141 nan 8.290 nan 0.000 0.593 263 P HA 0.483 nan 4.420 nan 0.000 0.276 263 P C 1.091 178.460 177.300 0.115 0.000 1.244 263 P CA 0.616 63.771 63.100 0.092 0.000 0.801 263 P CB 1.305 33.042 31.700 0.062 0.000 1.006 264 A N 2.341 125.203 122.820 0.070 0.000 1.917 264 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 264 A C 1.934 179.549 177.584 0.051 0.000 1.182 264 A CA 1.968 54.036 52.037 0.050 0.000 0.633 264 A CB -1.294 17.724 19.000 0.030 0.000 0.819 264 A HN 0.707 nan 8.150 nan 0.000 0.448 265 E N -1.072 119.167 120.200 0.065 0.000 2.150 265 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 265 E C 1.895 178.554 176.600 0.097 0.000 0.985 265 E CA 1.605 58.042 56.400 0.061 0.000 0.814 265 E CB -0.780 28.954 29.700 0.057 0.000 0.752 265 E HN 0.729 nan 8.360 nan 0.000 0.466 266 Y N 2.512 122.810 120.300 -0.002 0.000 2.163 266 Y HA -0.039 4.511 4.550 -0.000 0.000 0.288 266 Y C 2.338 178.236 175.900 -0.004 0.000 1.136 266 Y CA 1.801 59.900 58.100 -0.002 0.000 1.147 266 Y CB -0.200 38.261 38.460 0.001 0.000 0.987 266 Y HN -0.122 nan 8.280 nan 0.000 0.509 267 R N -0.818 119.619 120.500 -0.105 0.000 2.092 267 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 267 R C 2.181 178.376 176.300 -0.176 0.000 1.119 267 R CA 1.687 57.651 56.100 -0.226 0.000 0.970 267 R CB -0.657 29.605 30.300 -0.064 0.000 0.864 267 R HN 0.287 nan 8.270 nan 0.000 0.440 268 T N 1.250 115.748 114.554 -0.093 0.000 2.684 268 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 268 T C 1.686 176.327 174.700 -0.098 0.000 1.036 268 T CA 1.205 63.261 62.100 -0.074 0.000 1.148 268 T CB -0.019 68.827 68.868 -0.036 0.000 0.863 268 T HN 0.076 nan 8.240 nan 0.000 0.436 269 K N 0.800 121.140 120.400 -0.101 0.000 2.147 269 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 269 K C 2.135 178.641 176.600 -0.156 0.000 1.049 269 K CA 0.875 57.105 56.287 -0.096 0.000 0.936 269 K CB -0.369 32.107 32.500 -0.040 0.000 0.722 269 K HN 0.336 nan 8.250 nan 0.000 0.446 270 M N 0.054 119.482 119.600 -0.286 0.000 2.319 270 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 270 M C 2.168 178.353 176.300 -0.192 0.000 1.068 270 M CA 0.879 55.998 55.300 -0.301 0.000 1.118 270 M CB -1.088 31.204 32.600 -0.512 0.000 1.395 270 M HN 0.042 nan 8.290 nan 0.000 0.435 271 A N 0.525 123.247 122.820 -0.163 0.000 1.908 271 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 271 A C 2.440 179.962 177.584 -0.104 0.000 1.181 271 A CA 2.046 54.011 52.037 -0.120 0.000 0.627 271 A CB -1.446 17.496 19.000 -0.096 0.000 0.818 271 A HN 0.485 nan 8.150 nan 0.000 0.445 272 G N -0.636 108.108 108.800 -0.094 0.000 2.418 272 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 272 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 272 G C 1.509 176.364 174.900 -0.074 0.000 1.158 272 G CA 1.314 46.368 45.100 -0.076 0.000 0.771 272 G HN 0.338 nan 8.290 nan 0.000 0.545 273 V N 1.227 121.092 119.914 -0.082 0.000 2.358 273 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 273 V C 2.955 179.004 176.094 -0.076 0.000 1.047 273 V CA 1.644 63.902 62.300 -0.069 0.000 1.035 273 V CB -0.358 31.427 31.823 -0.065 0.000 0.658 273 V HN 0.250 nan 8.190 nan 0.000 0.452 274 M N -0.715 118.826 119.600 -0.097 0.000 2.117 274 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 274 M C 2.222 178.459 176.300 -0.104 0.000 1.065 274 M CA 1.680 56.915 55.300 -0.109 0.000 1.114 274 M CB -1.386 31.129 32.600 -0.142 0.000 1.361 274 M HN 0.381 nan 8.290 nan 0.000 0.408 275 L N 0.664 121.830 121.223 -0.095 0.000 1.989 275 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 275 L C 2.517 179.349 176.870 -0.063 0.000 1.071 275 L CA 1.981 56.774 54.840 -0.078 0.000 0.749 275 L CB -0.748 41.268 42.059 -0.071 0.000 0.890 275 L HN 0.216 nan 8.230 nan 0.000 0.431 276 R N -0.838 119.628 120.500 -0.058 0.000 2.096 276 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 276 R C 2.366 178.638 176.300 -0.048 0.000 1.139 276 R CA 2.046 58.118 56.100 -0.047 0.000 0.952 276 R CB -0.361 29.913 30.300 -0.042 0.000 0.854 276 R HN 0.431 nan 8.270 nan 0.000 0.436 277 R N -0.171 120.297 120.500 -0.053 0.000 2.092 277 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 277 R C 2.309 178.575 176.300 -0.057 0.000 1.119 277 R CA 1.163 57.232 56.100 -0.052 0.000 0.970 277 R CB -0.244 30.025 30.300 -0.051 0.000 0.864 277 R HN 0.209 nan 8.270 nan 0.000 0.440 278 A N 0.694 123.475 122.820 -0.065 0.000 1.898 278 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 278 A C 2.322 179.877 177.584 -0.048 0.000 1.181 278 A CA 1.167 53.168 52.037 -0.061 0.000 0.620 278 A CB -0.437 18.520 19.000 -0.071 0.000 0.819 278 A HN 0.097 nan 8.150 nan 0.000 0.442 279 V N 0.458 120.347 119.914 -0.042 0.000 2.343 279 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 279 V C 2.464 178.533 176.094 -0.041 0.000 1.051 279 V CA 2.173 64.454 62.300 -0.032 0.000 1.036 279 V CB -0.812 30.995 31.823 -0.028 0.000 0.654 279 V HN 0.597 nan 8.190 nan 0.000 0.451 280 E N 0.036 120.209 120.200 -0.045 0.000 2.058 280 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 280 E C 2.451 179.012 176.600 -0.065 0.000 0.997 280 E CA 1.296 57.667 56.400 -0.048 0.000 0.801 280 E CB -0.240 29.434 29.700 -0.043 0.000 0.746 280 E HN 0.554 nan 8.360 nan 0.000 0.450 281 R N 0.322 120.775 120.500 -0.079 0.000 2.092 281 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 281 R C 2.402 178.604 176.300 -0.165 0.000 1.119 281 R CA 0.924 56.955 56.100 -0.116 0.000 0.970 281 R CB -0.269 29.960 30.300 -0.118 0.000 0.864 281 R HN 0.096 nan 8.270 nan 0.000 0.440 282 A N 1.751 124.489 122.820 -0.138 0.000 1.877 282 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 282 A C 2.098 179.622 177.584 -0.100 0.000 1.186 282 A CA 1.570 53.523 52.037 -0.140 0.000 0.620 282 A CB -0.395 18.580 19.000 -0.043 0.000 0.822 282 A HN 0.232 nan 8.150 nan 0.000 0.443 283 K N -0.278 120.083 120.400 -0.065 0.000 2.063 283 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 283 K C 2.102 178.668 176.600 -0.056 0.000 1.048 283 K CA 1.389 57.649 56.287 -0.044 0.000 0.928 283 K CB -0.351 32.129 32.500 -0.034 0.000 0.713 283 K HN 0.358 nan 8.250 nan 0.000 0.442 284 A N 1.089 123.864 122.820 -0.075 0.000 1.969 284 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 284 A C 2.070 179.599 177.584 -0.091 0.000 1.169 284 A CA 1.336 53.329 52.037 -0.074 0.000 0.635 284 A CB -0.371 18.584 19.000 -0.076 0.000 0.810 284 A HN 0.330 nan 8.150 nan 0.000 0.445 285 R N -0.166 120.247 120.500 -0.145 0.000 2.090 285 R HA 0.147 4.487 4.340 -0.000 0.000 0.228 285 R C 1.417 177.661 176.300 -0.093 0.000 1.110 285 R CA 0.579 56.578 56.100 -0.169 0.000 0.973 285 R CB -0.440 29.630 30.300 -0.384 0.000 0.869 285 R HN 0.525 nan 8.270 nan 0.000 0.440 286 A N 0.000 122.780 122.820 -0.066 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 286 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 286 A CB 0.000 19.005 19.000 0.008 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486