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 1pl8_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAAAKPNNLS LVVHGPGDLR LENYPIPEPG PNEVLLRMHS VGICGSDVHY DATA SEQUENCE WEYGRIGNFI VKKPMVLGHE ASGTVEKVGS SVKHLKPGDR VAIEPGAPRE DATA SEQUENCE NDEFCKMGRY NLSPSIFFCA TPPDDGNLCR FYKHNAAFCY KLPDNVTFEE DATA SEQUENCE GALIEPLSVG IHACRRGGVT LGHKVLVCGA GPIGMVTLLV AKAMGAAQVV DATA SEQUENCE VTDLSATRLS KAKEIGADLV LQISKESPQE IARKVEGQLG CKPEVTIECT DATA SEQUENCE GAEASIQAGI YATRSGGTLV LVGLGSEMTT VPLLHAAIRE VDIKGVFRYC DATA SEQUENCE NTWPVAISML ASKSVNVKPL VTHRFPLEKA LEAFETFKKG LGLKIMLKCD DATA SEQUENCE PSDQNP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N 0.550 123.369 122.820 -0.003 0.000 2.313 2 A HA 0.773 5.092 4.320 -0.000 0.000 0.261 2 A C 0.930 178.513 177.584 -0.002 0.000 1.090 2 A CA 0.329 52.364 52.037 -0.003 0.000 0.807 2 A CB -0.109 18.887 19.000 -0.006 0.000 1.055 2 A HN 2.597 nan 8.150 nan 0.000 0.492 3 A N 0.070 122.889 122.820 -0.002 0.000 2.466 3 A HA 0.513 4.833 4.320 -0.000 0.000 0.238 3 A C 0.883 178.467 177.584 -0.000 0.000 1.074 3 A CA 0.238 52.275 52.037 -0.000 0.000 0.774 3 A CB -0.476 18.524 19.000 -0.001 0.000 1.015 3 A HN 2.222 nan 8.150 nan 0.000 0.498 4 A N 1.729 124.551 122.820 0.004 0.000 2.511 4 A HA 0.441 4.761 4.320 -0.000 0.000 0.242 4 A C 0.498 178.084 177.584 0.005 0.000 1.069 4 A CA 0.098 52.139 52.037 0.007 0.000 0.763 4 A CB -0.105 18.903 19.000 0.013 0.000 1.001 4 A HN 0.765 nan 8.150 nan 0.000 0.498 5 K N 1.905 122.306 120.400 0.002 0.000 2.126 5 K HA 0.468 4.788 4.320 -0.000 0.000 0.257 5 K C -1.855 174.749 176.600 0.007 0.000 1.007 5 K CA -1.171 55.112 56.287 -0.008 0.000 0.928 5 K CB 0.253 32.744 32.500 -0.015 0.000 1.013 5 K HN 0.656 nan 8.250 nan 0.000 0.473 6 P HA 0.135 nan 4.420 nan 0.000 0.274 6 P C -1.214 176.136 177.300 0.084 0.000 1.256 6 P CA -0.503 62.626 63.100 0.048 0.000 0.795 6 P CB 0.531 32.205 31.700 -0.043 0.000 1.038 7 N N -0.565 118.246 118.700 0.186 0.000 2.402 7 N HA 0.328 5.068 4.740 -0.000 0.000 0.294 7 N C -0.581 175.103 175.510 0.290 0.000 1.203 7 N CA -0.819 52.335 53.050 0.174 0.000 0.838 7 N CB 0.838 39.397 38.487 0.119 0.000 1.306 7 N HN 0.205 nan 8.380 nan 0.000 0.510 8 N N 0.637 119.477 118.700 0.234 0.000 2.723 8 N HA 0.197 4.937 4.740 -0.000 0.000 0.290 8 N C -1.663 173.942 175.510 0.158 0.000 1.882 8 N CA -0.552 52.652 53.050 0.258 0.000 0.851 8 N CB -0.080 38.591 38.487 0.307 0.000 1.234 8 N HN 0.656 nan 8.380 nan 0.000 0.491 9 L N 1.019 122.300 121.223 0.097 0.000 2.540 9 L HA 0.279 4.619 4.340 -0.000 0.000 0.276 9 L C -0.326 176.544 176.870 -0.000 0.000 1.212 9 L CA 0.893 55.767 54.840 0.057 0.000 0.893 9 L CB 0.281 42.352 42.059 0.020 0.000 1.138 9 L HN 0.279 nan 8.230 nan 0.000 0.491 10 S N 4.647 120.334 115.700 -0.021 0.000 2.570 10 S HA 0.598 5.068 4.470 -0.000 0.000 0.286 10 S C -1.136 173.391 174.600 -0.121 0.000 1.099 10 S CA -0.688 57.427 58.200 -0.142 0.000 0.913 10 S CB 1.740 64.693 63.200 -0.412 0.000 1.085 10 S HN 0.602 nan 8.310 nan 0.000 0.480 11 L N 3.262 124.392 121.223 -0.155 0.000 2.255 11 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 11 L C -1.230 175.550 176.870 -0.150 0.000 1.046 11 L CA -0.069 54.671 54.840 -0.168 0.000 0.816 11 L CB 0.385 42.320 42.059 -0.206 0.000 1.197 11 L HN 0.465 nan 8.230 nan 0.000 0.427 12 V N 5.437 125.303 119.914 -0.080 0.000 2.604 12 V HA 0.483 4.603 4.120 -0.000 0.000 0.305 12 V C -0.503 175.630 176.094 0.066 0.000 1.043 12 V CA -0.868 61.428 62.300 -0.007 0.000 0.888 12 V CB 1.984 33.873 31.823 0.111 0.000 0.995 12 V HN 0.478 nan 8.190 nan 0.000 0.429 13 V N 4.039 123.981 119.914 0.047 0.000 2.370 13 V HA 0.435 4.555 4.120 -0.000 0.000 0.279 13 V C 0.669 176.831 176.094 0.114 0.000 1.029 13 V CA 0.035 62.414 62.300 0.132 0.000 0.870 13 V CB 1.004 32.919 31.823 0.153 0.000 0.984 13 V HN 0.955 nan 8.190 nan 0.000 0.451 14 H N 4.976 124.092 119.070 0.076 0.000 2.595 14 H HA 0.421 4.977 4.556 -0.000 0.000 0.265 14 H C 0.841 176.214 175.328 0.075 0.000 0.953 14 H CA 0.657 56.746 56.048 0.069 0.000 1.197 14 H CB 1.482 31.277 29.762 0.055 0.000 1.438 14 H HN 0.822 nan 8.280 nan 0.000 0.531 15 G N 0.665 109.589 108.800 0.207 0.000 2.315 15 G HA2 0.081 4.040 3.960 -0.000 0.000 0.294 15 G HA3 0.081 4.040 3.960 -0.000 0.000 0.294 15 G C -3.062 171.914 174.900 0.126 0.000 1.300 15 G CA -1.192 43.997 45.100 0.148 0.000 0.843 15 G HN -0.263 nan 8.290 nan 0.000 0.527 16 P HA 0.276 nan 4.420 nan 0.000 0.260 16 P C 1.041 178.298 177.300 -0.072 0.000 1.172 16 P CA 2.118 65.193 63.100 -0.041 0.000 0.760 16 P CB 0.665 32.325 31.700 -0.067 0.000 0.773 17 G N 2.452 111.138 108.800 -0.189 0.000 2.187 17 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.261 17 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.261 17 G C 0.044 175.022 174.900 0.130 0.000 1.000 17 G CA 0.187 45.203 45.100 -0.140 0.000 0.718 17 G HN 0.632 nan 8.290 nan 0.000 0.519 18 D N -0.203 120.318 120.400 0.202 0.000 2.434 18 D HA 0.484 5.124 4.640 -0.000 0.000 0.275 18 D C -0.306 176.112 176.300 0.197 0.000 1.172 18 D CA -0.545 53.554 54.000 0.166 0.000 0.916 18 D CB 0.421 41.291 40.800 0.118 0.000 1.041 18 D HN 0.154 nan 8.370 nan 0.000 0.501 19 L N 3.395 124.701 121.223 0.139 0.000 2.307 19 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 19 L C -0.573 176.237 176.870 -0.100 0.000 1.023 19 L CA -0.195 54.605 54.840 -0.066 0.000 0.810 19 L CB 0.945 42.730 42.059 -0.457 0.000 1.231 19 L HN 0.215 nan 8.230 nan 0.000 0.423 20 R N 4.881 125.340 120.500 -0.068 0.000 2.698 20 R HA 0.598 4.938 4.340 -0.000 0.000 0.275 20 R C -1.557 174.715 176.300 -0.047 0.000 1.001 20 R CA -0.937 55.127 56.100 -0.060 0.000 0.896 20 R CB 1.757 32.029 30.300 -0.046 0.000 1.218 20 R HN 0.505 nan 8.270 nan 0.000 0.462 21 L N 2.973 124.165 121.223 -0.051 0.000 2.265 21 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 21 L C -0.129 176.758 176.870 0.027 0.000 1.033 21 L CA -0.114 54.706 54.840 -0.033 0.000 0.814 21 L CB 0.929 42.955 42.059 -0.055 0.000 1.203 21 L HN 0.701 nan 8.230 nan 0.000 0.423 22 E N 1.987 122.240 120.200 0.088 0.000 2.408 22 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 22 E C -1.388 175.344 176.600 0.220 0.000 0.935 22 E CA -1.103 55.384 56.400 0.146 0.000 0.775 22 E CB 1.921 31.739 29.700 0.197 0.000 1.277 22 E HN 0.307 nan 8.360 nan 0.000 0.455 23 N N 0.563 119.374 118.700 0.186 0.000 2.514 23 N HA 0.235 4.975 4.740 -0.000 0.000 0.277 23 N C -1.785 173.900 175.510 0.292 0.000 1.126 23 N CA 0.086 53.262 53.050 0.211 0.000 0.978 23 N CB 0.549 39.105 38.487 0.116 0.000 1.106 23 N HN 0.436 nan 8.380 nan 0.000 0.461 24 Y N 1.635 121.969 120.300 0.057 0.000 2.598 24 Y HA 0.472 5.022 4.550 -0.000 0.000 0.340 24 Y C -1.837 174.098 175.900 0.057 0.000 1.038 24 Y CA -2.410 55.725 58.100 0.058 0.000 1.100 24 Y CB 1.924 40.426 38.460 0.071 0.000 1.281 24 Y HN 0.535 nan 8.280 nan 0.000 0.488 25 P HA 0.033 nan 4.420 nan 0.000 0.272 25 P C -0.967 176.403 177.300 0.117 0.000 1.230 25 P CA -0.115 63.037 63.100 0.087 0.000 0.788 25 P CB 0.512 32.236 31.700 0.039 0.000 0.949 26 I N 2.617 123.214 120.570 0.045 0.000 2.396 26 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 26 I C -1.879 174.240 176.117 0.002 0.000 1.056 26 I CA -2.504 58.799 61.300 0.005 0.000 1.365 26 I CB -0.411 37.496 38.000 -0.155 0.000 1.407 26 I HN 0.198 nan 8.210 nan 0.000 0.509 27 P HA 0.135 nan 4.420 nan 0.000 0.269 27 P C -0.377 176.903 177.300 -0.034 0.000 1.209 27 P CA -0.094 63.011 63.100 0.008 0.000 0.776 27 P CB 0.681 32.386 31.700 0.009 0.000 0.876 28 E N 3.238 123.413 120.200 -0.043 0.000 2.129 28 E HA 0.319 4.669 4.350 -0.000 0.000 0.268 28 E C -2.409 174.154 176.600 -0.061 0.000 0.900 28 E CA -2.819 53.550 56.400 -0.052 0.000 0.755 28 E CB 0.464 30.137 29.700 -0.045 0.000 1.117 28 E HN 0.250 nan 8.360 nan 0.000 0.410 29 P HA 0.222 nan 4.420 nan 0.000 0.276 29 P C 0.144 177.405 177.300 -0.066 0.000 1.230 29 P CA -0.310 62.745 63.100 -0.074 0.000 0.776 29 P CB 1.308 32.970 31.700 -0.064 0.000 0.888 30 G N 3.392 112.146 108.800 -0.077 0.000 2.621 30 G HA2 0.229 4.189 3.960 -0.000 0.000 0.271 30 G HA3 0.229 4.189 3.960 -0.000 0.000 0.271 30 G C -1.595 173.272 174.900 -0.054 0.000 1.236 30 G CA -1.295 43.767 45.100 -0.064 0.000 0.958 30 G HN 0.260 nan 8.290 nan 0.000 0.512 31 P HA -0.127 nan 4.420 nan 0.000 0.217 31 P C 0.802 178.083 177.300 -0.031 0.000 1.151 31 P CA 1.449 64.528 63.100 -0.033 0.000 0.849 31 P CB 0.072 31.755 31.700 -0.029 0.000 0.787 32 N N -1.413 117.263 118.700 -0.040 0.000 2.275 32 N HA 0.122 4.862 4.740 -0.000 0.000 0.236 32 N C -0.105 175.377 175.510 -0.046 0.000 1.154 32 N CA -0.066 52.964 53.050 -0.033 0.000 0.866 32 N CB 0.343 38.809 38.487 -0.035 0.000 1.093 32 N HN 0.254 nan 8.380 nan 0.000 0.515 33 E N 0.005 120.168 120.200 -0.062 0.000 2.299 33 E HA 0.609 4.959 4.350 -0.000 0.000 0.260 33 E C -0.823 175.741 176.600 -0.060 0.000 0.944 33 E CA -1.225 55.126 56.400 -0.082 0.000 0.815 33 E CB 2.353 31.977 29.700 -0.126 0.000 1.252 33 E HN -0.068 nan 8.360 nan 0.000 0.418 34 V N -0.975 118.907 119.914 -0.053 0.000 2.962 34 V HA 0.584 4.704 4.120 -0.000 0.000 0.313 34 V C -1.170 174.912 176.094 -0.020 0.000 1.099 34 V CA -1.155 61.126 62.300 -0.032 0.000 0.971 34 V CB 1.604 33.410 31.823 -0.028 0.000 1.028 34 V HN 0.494 nan 8.190 nan 0.000 0.430 35 L N 4.268 125.496 121.223 0.007 0.000 2.282 35 L HA 0.678 5.018 4.340 -0.000 0.000 0.288 35 L C -0.910 176.032 176.870 0.120 0.000 1.033 35 L CA -0.238 54.632 54.840 0.049 0.000 0.807 35 L CB 1.050 43.135 42.059 0.043 0.000 1.209 35 L HN 0.640 nan 8.230 nan 0.000 0.423 36 L N 5.146 126.469 121.223 0.167 0.000 2.329 36 L HA 0.505 4.845 4.340 -0.000 0.000 0.279 36 L C 0.162 177.140 176.870 0.180 0.000 1.014 36 L CA -0.402 54.544 54.840 0.176 0.000 0.814 36 L CB 1.301 43.464 42.059 0.173 0.000 1.257 36 L HN 0.671 nan 8.230 nan 0.000 0.424 37 R N 3.334 123.897 120.500 0.104 0.000 2.248 37 R HA 0.306 4.646 4.340 -0.000 0.000 0.337 37 R C -0.239 175.972 176.300 -0.149 0.000 1.106 37 R CA -0.710 55.305 56.100 -0.141 0.000 0.959 37 R CB 0.452 30.725 30.300 -0.045 0.000 1.075 37 R HN 0.453 nan 8.270 nan 0.000 0.480 38 M N 3.438 122.920 119.600 -0.198 0.000 2.250 38 M HA -0.054 4.426 4.480 -0.000 0.000 0.337 38 M C 0.947 177.138 176.300 -0.181 0.000 1.161 38 M CA 0.884 56.104 55.300 -0.133 0.000 1.088 38 M CB 0.265 32.781 32.600 -0.140 0.000 1.639 38 M HN 0.698 nan 8.290 nan 0.000 0.447 39 H N 0.718 119.627 119.070 -0.268 0.000 2.162 39 H HA 0.325 4.881 4.556 -0.000 0.000 0.228 39 H C -0.462 174.713 175.328 -0.255 0.000 0.941 39 H CA 0.374 56.177 56.048 -0.408 0.000 1.213 39 H CB 0.959 30.155 29.762 -0.942 0.000 1.318 39 H HN 0.576 nan 8.280 nan 0.000 0.496 40 S N 1.115 116.889 115.700 0.123 0.000 2.502 40 S HA 0.564 5.034 4.470 -0.000 0.000 0.304 40 S C -0.963 173.667 174.600 0.051 0.000 1.097 40 S CA -0.627 57.646 58.200 0.122 0.000 1.045 40 S CB 2.606 65.961 63.200 0.259 0.000 1.019 40 S HN 0.175 nan 8.310 nan 0.000 0.481 41 V N 2.470 122.389 119.914 0.009 0.000 2.524 41 V HA 0.620 4.740 4.120 -0.000 0.000 0.297 41 V C 0.565 176.644 176.094 -0.025 0.000 1.035 41 V CA -0.707 61.576 62.300 -0.029 0.000 0.867 41 V CB 1.647 33.430 31.823 -0.067 0.000 1.004 41 V HN 0.946 nan 8.190 nan 0.000 0.426 42 G N 4.539 113.314 108.800 -0.042 0.000 2.448 42 G HA2 0.719 4.679 3.960 -0.000 0.000 0.285 42 G HA3 0.719 4.679 3.960 -0.000 0.000 0.285 42 G C -0.411 174.421 174.900 -0.112 0.000 1.176 42 G CA -0.496 44.581 45.100 -0.038 0.000 0.852 42 G HN 0.879 nan 8.290 nan 0.000 0.530 43 I N -1.158 119.347 120.570 -0.108 0.000 2.750 43 I HA 0.833 5.003 4.170 -0.000 0.000 0.308 43 I C 0.167 176.188 176.117 -0.161 0.000 1.016 43 I CA -1.123 60.048 61.300 -0.214 0.000 1.098 43 I CB 1.868 39.608 38.000 -0.433 0.000 1.279 43 I HN 0.670 nan 8.210 nan 0.000 0.454 44 C N 1.306 120.489 119.300 -0.196 0.000 3.318 44 C HA 0.732 5.192 4.460 -0.000 0.000 0.329 44 C C 1.686 176.513 174.990 -0.272 0.000 1.449 44 C CA 0.183 59.166 59.018 -0.058 0.000 1.397 44 C CB 0.950 28.765 27.740 0.125 0.000 1.810 44 C HN 1.091 nan 8.230 nan 0.000 0.449 45 G N 1.169 109.977 108.800 0.014 0.000 2.507 45 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.221 45 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.221 45 G C 1.422 176.325 174.900 0.005 0.000 1.119 45 G CA 1.621 46.745 45.100 0.041 0.000 0.751 45 G HN 0.908 nan 8.290 nan 0.000 0.574 46 S N 0.704 116.417 115.700 0.022 0.000 2.356 46 S HA -0.097 4.373 4.470 -0.000 0.000 0.223 46 S C 2.020 176.683 174.600 0.104 0.000 1.032 46 S CA 1.322 59.508 58.200 -0.023 0.000 1.005 46 S CB -0.268 62.932 63.200 0.000 0.000 0.867 46 S HN 0.433 nan 8.310 nan 0.000 0.449 47 D N 1.231 121.755 120.400 0.207 0.000 2.097 47 D HA -0.076 4.564 4.640 -0.000 0.000 0.195 47 D C 2.131 178.655 176.300 0.374 0.000 0.989 47 D CA 1.047 55.249 54.000 0.337 0.000 0.827 47 D CB -0.516 40.410 40.800 0.209 0.000 0.966 47 D HN 0.217 nan 8.370 nan 0.000 0.456 48 V N 1.326 121.283 119.914 0.073 0.000 2.392 48 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 48 V C 2.417 178.730 176.094 0.365 0.000 1.059 48 V CA 1.502 63.949 62.300 0.244 0.000 1.051 48 V CB -0.647 31.031 31.823 -0.243 0.000 0.658 48 V HN 0.325 nan 8.190 nan 0.000 0.455 49 H N -0.905 118.245 119.070 0.134 0.000 2.357 49 H HA -0.147 4.409 4.556 -0.000 0.000 0.301 49 H C 2.327 177.755 175.328 0.167 0.000 1.082 49 H CA 2.047 58.173 56.048 0.131 0.000 1.342 49 H CB -0.191 29.527 29.762 -0.073 0.000 1.389 49 H HN 0.538 nan 8.280 nan 0.000 0.511 50 Y N -1.235 119.311 120.300 0.411 0.000 2.274 50 Y HA -0.262 4.288 4.550 -0.000 0.000 0.290 50 Y C 2.552 178.639 175.900 0.311 0.000 1.145 50 Y CA 0.871 59.166 58.100 0.326 0.000 1.203 50 Y CB -0.294 38.310 38.460 0.239 0.000 0.984 50 Y HN 0.321 nan 8.280 nan 0.000 0.533 51 W N 1.620 123.082 121.300 0.270 0.000 2.379 51 W HA -0.130 4.530 4.660 -0.000 0.000 0.307 51 W C 1.792 178.329 176.519 0.029 0.000 1.200 51 W CA 1.767 59.193 57.345 0.135 0.000 1.297 51 W CB -0.504 29.046 29.460 0.150 0.000 1.140 51 W HN 0.060 nan 8.180 nan 0.000 0.507 52 E N -1.368 118.662 120.200 -0.284 0.000 2.046 52 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 52 E C 1.728 177.895 176.600 -0.722 0.000 0.982 52 E CA 1.670 57.601 56.400 -0.781 0.000 0.800 52 E CB -0.508 28.647 29.700 -0.908 0.000 0.756 52 E HN 0.377 nan 8.360 nan 0.000 0.449 53 Y N -1.017 119.190 120.300 -0.154 0.000 2.467 53 Y HA 0.304 4.854 4.550 -0.000 0.000 0.250 53 Y C 1.457 177.412 175.900 0.092 0.000 1.155 53 Y CA 0.174 58.244 58.100 -0.050 0.000 1.249 53 Y CB 1.089 39.508 38.460 -0.068 0.000 1.146 53 Y HN 0.097 nan 8.280 nan 0.000 0.524 54 G N 1.675 110.641 108.800 0.277 0.000 2.187 54 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 54 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 54 G C 0.200 175.336 174.900 0.392 0.000 1.000 54 G CA 0.684 45.966 45.100 0.303 0.000 0.718 54 G HN 0.555 nan 8.290 nan 0.000 0.519 55 R N -1.894 118.897 120.500 0.484 0.000 2.828 55 R HA 0.685 5.025 4.340 -0.000 0.000 0.280 55 R C -1.636 174.805 176.300 0.235 0.000 1.020 55 R CA -1.232 55.139 56.100 0.452 0.000 0.855 55 R CB 0.708 31.183 30.300 0.292 0.000 1.278 55 R HN 0.375 nan 8.270 nan 0.000 0.495 56 I N 1.898 122.537 120.570 0.115 0.000 2.531 56 I HA 0.430 4.600 4.170 -0.000 0.000 0.283 56 I C 0.687 176.838 176.117 0.057 0.000 1.083 56 I CA 0.101 61.271 61.300 -0.216 0.000 1.071 56 I CB 1.554 39.225 38.000 -0.548 0.000 1.210 56 I HN 1.142 nan 8.210 nan 0.000 0.450 57 G N 6.097 114.894 108.800 -0.005 0.000 2.591 57 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.298 57 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.298 57 G C 0.599 175.544 174.900 0.075 0.000 1.195 57 G CA 0.530 45.662 45.100 0.054 0.000 0.989 57 G HN 0.613 nan 8.290 nan 0.000 0.551 58 N N 0.634 119.350 118.700 0.027 0.000 2.398 58 N HA 0.135 4.875 4.740 -0.000 0.000 0.188 58 N C 0.256 175.662 175.510 -0.174 0.000 1.122 58 N CA 0.386 53.362 53.050 -0.123 0.000 0.866 58 N CB 0.060 38.391 38.487 -0.259 0.000 0.970 58 N HN 0.310 nan 8.380 nan 0.000 0.462 59 F N 1.646 121.632 119.950 0.060 0.000 2.423 59 F HA 0.342 4.869 4.527 -0.000 0.000 0.356 59 F C 0.676 176.585 175.800 0.182 0.000 1.170 59 F CA -0.465 57.601 58.000 0.111 0.000 1.163 59 F CB 0.355 39.456 39.000 0.167 0.000 1.318 59 F HN -0.132 nan 8.300 nan 0.000 0.569 60 I N 3.369 124.066 120.570 0.212 0.000 2.441 60 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 60 I C -0.756 175.438 176.117 0.129 0.000 0.994 60 I CA -0.948 60.467 61.300 0.191 0.000 1.144 60 I CB 1.363 39.433 38.000 0.117 0.000 1.314 60 I HN 0.067 nan 8.210 nan 0.000 0.445 61 V N 8.508 128.503 119.914 0.135 0.000 2.381 61 V HA 0.108 4.228 4.120 -0.000 0.000 0.257 61 V C 0.893 177.022 176.094 0.059 0.000 1.057 61 V CA 0.230 62.567 62.300 0.061 0.000 1.013 61 V CB 0.091 31.957 31.823 0.072 0.000 1.069 61 V HN 0.790 nan 8.190 nan 0.000 0.484 62 K N 3.681 124.103 120.400 0.037 0.000 2.356 62 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 62 K C 0.523 177.135 176.600 0.021 0.000 1.037 62 K CA 0.332 56.639 56.287 0.033 0.000 1.014 62 K CB 0.319 32.835 32.500 0.026 0.000 0.815 62 K HN 0.752 nan 8.250 nan 0.000 0.507 63 K N 0.291 120.694 120.400 0.005 0.000 2.508 63 K HA 0.389 4.709 4.320 -0.000 0.000 0.260 63 K C -3.214 173.352 176.600 -0.057 0.000 0.949 63 K CA -2.308 53.970 56.287 -0.016 0.000 0.834 63 K CB 1.531 34.028 32.500 -0.005 0.000 1.365 63 K HN -0.371 nan 8.250 nan 0.000 0.437 64 P HA -0.114 nan 4.420 nan 0.000 0.261 64 P C -0.988 176.252 177.300 -0.100 0.000 1.173 64 P CA 0.453 63.387 63.100 -0.278 0.000 0.760 64 P CB 0.320 31.677 31.700 -0.571 0.000 0.783 65 M N 3.880 123.430 119.600 -0.084 0.000 2.326 65 M HA 0.324 4.804 4.480 -0.000 0.000 0.306 65 M C -1.168 175.094 176.300 -0.063 0.000 1.054 65 M CA -1.040 54.228 55.300 -0.053 0.000 0.922 65 M CB 1.621 34.163 32.600 -0.096 0.000 1.632 65 M HN -0.103 nan 8.290 nan 0.000 0.436 66 V N 5.799 125.665 119.914 -0.080 0.000 2.614 66 V HA 0.203 4.323 4.120 -0.000 0.000 0.291 66 V C 0.441 176.484 176.094 -0.085 0.000 1.049 66 V CA -0.194 62.021 62.300 -0.141 0.000 1.038 66 V CB 0.833 32.511 31.823 -0.241 0.000 0.980 66 V HN 0.826 nan 8.190 nan 0.000 0.481 67 L N 3.172 124.359 121.223 -0.060 0.000 2.569 67 L HA 0.849 5.189 4.340 -0.000 0.000 0.247 67 L C 0.768 177.648 176.870 0.016 0.000 1.135 67 L CA -0.016 54.839 54.840 0.025 0.000 0.812 67 L CB 0.805 42.928 42.059 0.107 0.000 1.431 67 L HN 0.917 nan 8.230 nan 0.000 0.499 68 G N 0.278 109.141 108.800 0.105 0.000 3.039 68 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 68 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 68 G C -0.442 174.468 174.900 0.017 0.000 1.066 68 G CA -0.052 45.055 45.100 0.010 0.000 0.774 68 G HN 1.117 nan 8.290 nan 0.000 0.591 69 H N -0.188 118.841 119.070 -0.068 0.000 3.664 69 H HA 0.209 4.765 4.556 -0.000 0.000 0.265 69 H C -0.071 175.243 175.328 -0.025 0.000 1.147 69 H CA 0.356 56.337 56.048 -0.113 0.000 1.142 69 H CB 0.487 30.211 29.762 -0.064 0.000 1.870 69 H HN 0.547 nan 8.280 nan 0.000 0.820 70 E N 1.744 121.756 120.200 -0.314 0.000 2.546 70 E HA 0.673 5.023 4.350 -0.000 0.000 0.227 70 E C -0.771 175.797 176.600 -0.052 0.000 1.009 70 E CA -0.445 55.881 56.400 -0.123 0.000 0.813 70 E CB 1.615 31.203 29.700 -0.186 0.000 1.269 70 E HN 0.475 nan 8.360 nan 0.000 0.432 71 A N 1.571 124.394 122.820 0.006 0.000 2.532 71 A HA 0.846 5.166 4.320 -0.000 0.000 0.290 71 A C -0.654 176.993 177.584 0.105 0.000 1.143 71 A CA -0.701 51.348 52.037 0.020 0.000 0.728 71 A CB 1.780 20.739 19.000 -0.070 0.000 1.317 71 A HN 0.389 nan 8.150 nan 0.000 0.414 72 S N -1.128 114.650 115.700 0.130 0.000 2.618 72 S HA 0.962 5.432 4.470 -0.000 0.000 0.277 72 S C -0.161 174.563 174.600 0.208 0.000 1.138 72 S CA -0.072 58.261 58.200 0.221 0.000 0.844 72 S CB 1.544 64.932 63.200 0.313 0.000 1.127 72 S HN 2.449 nan 8.310 nan 0.000 0.474 73 G N -0.062 108.903 108.800 0.276 0.000 2.561 73 G HA2 0.603 4.563 3.960 -0.000 0.000 0.310 73 G HA3 0.603 4.563 3.960 -0.000 0.000 0.310 73 G C -1.632 173.451 174.900 0.304 0.000 1.292 73 G CA -0.585 44.627 45.100 0.185 0.000 0.811 73 G HN 0.871 nan 8.290 nan 0.000 0.482 74 T N 0.466 115.133 114.554 0.189 0.000 2.807 74 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 74 T C 0.030 174.814 174.700 0.139 0.000 0.993 74 T CA -0.331 61.890 62.100 0.203 0.000 0.970 74 T CB 1.807 70.787 68.868 0.187 0.000 0.950 74 T HN 0.511 nan 8.240 nan 0.000 0.441 75 V N 3.501 123.482 119.914 0.112 0.000 2.485 75 V HA 0.075 4.195 4.120 -0.000 0.000 0.287 75 V C 1.399 177.547 176.094 0.090 0.000 1.022 75 V CA 0.349 62.697 62.300 0.081 0.000 1.067 75 V CB 0.704 32.545 31.823 0.031 0.000 0.967 75 V HN 0.950 nan 8.190 nan 0.000 0.479 76 E N 4.398 124.664 120.200 0.109 0.000 2.132 76 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 76 E C 0.736 177.371 176.600 0.058 0.000 0.951 76 E CA 0.738 57.209 56.400 0.118 0.000 0.843 76 E CB 0.388 30.213 29.700 0.209 0.000 0.807 76 E HN 0.660 nan 8.360 nan 0.000 0.467 77 K N -0.223 120.200 120.400 0.038 0.000 2.532 77 K HA 0.445 4.765 4.320 -0.000 0.000 0.265 77 K C -1.563 175.032 176.600 -0.008 0.000 0.948 77 K CA -0.818 55.472 56.287 0.005 0.000 0.842 77 K CB 2.083 34.575 32.500 -0.013 0.000 1.392 77 K HN -0.012 nan 8.250 nan 0.000 0.436 78 V N -0.373 119.529 119.914 -0.020 0.000 2.864 78 V HA 0.801 4.921 4.120 -0.000 0.000 0.314 78 V C 0.273 176.348 176.094 -0.031 0.000 1.073 78 V CA -0.636 61.645 62.300 -0.032 0.000 0.956 78 V CB 1.435 33.233 31.823 -0.041 0.000 1.023 78 V HN 0.823 nan 8.190 nan 0.000 0.435 79 G N 1.677 110.457 108.800 -0.034 0.000 2.594 79 G HA2 0.355 4.315 3.960 -0.000 0.000 0.243 79 G HA3 0.355 4.315 3.960 -0.000 0.000 0.243 79 G C 1.038 175.924 174.900 -0.023 0.000 1.229 79 G CA 0.166 45.246 45.100 -0.032 0.000 0.843 79 G HN 1.636 nan 8.290 nan 0.000 0.578 80 S N -0.265 115.422 115.700 -0.022 0.000 2.465 80 S HA -0.113 4.357 4.470 -0.000 0.000 0.241 80 S C 1.852 176.445 174.600 -0.012 0.000 1.000 80 S CA 1.477 59.667 58.200 -0.017 0.000 0.964 80 S CB 0.006 63.195 63.200 -0.017 0.000 0.763 80 S HN 0.340 nan 8.310 nan 0.000 0.512 81 S N 0.303 115.997 115.700 -0.011 0.000 2.524 81 S HA 0.321 4.791 4.470 -0.000 0.000 0.215 81 S C 0.325 174.932 174.600 0.011 0.000 0.986 81 S CA -0.363 57.835 58.200 -0.004 0.000 0.911 81 S CB 0.315 63.510 63.200 -0.010 0.000 0.805 81 S HN 0.350 nan 8.310 nan 0.000 0.501 82 V N 2.831 122.752 119.914 0.012 0.000 2.572 82 V HA 0.197 4.317 4.120 -0.000 0.000 0.291 82 V C 0.758 176.875 176.094 0.039 0.000 1.039 82 V CA 0.576 62.899 62.300 0.038 0.000 1.055 82 V CB 1.090 32.907 31.823 -0.011 0.000 0.969 82 V HN 0.315 nan 8.190 nan 0.000 0.482 83 K N 1.804 122.267 120.400 0.105 0.000 2.538 83 K HA 0.116 4.436 4.320 -0.000 0.000 0.215 83 K C 1.311 177.969 176.600 0.096 0.000 1.345 83 K CA -0.102 56.228 56.287 0.071 0.000 0.985 83 K CB 0.338 32.871 32.500 0.055 0.000 1.116 83 K HN 0.911 nan 8.250 nan 0.000 0.582 84 H N 0.357 119.405 119.070 -0.037 0.000 2.539 84 H HA 0.273 4.829 4.556 -0.000 0.000 0.269 84 H C 0.219 175.529 175.328 -0.029 0.000 0.980 84 H CA -0.015 56.011 56.048 -0.036 0.000 1.152 84 H CB 0.107 29.837 29.762 -0.053 0.000 1.407 84 H HN -0.011 nan 8.280 nan 0.000 0.564 85 L N 1.369 122.366 121.223 -0.377 0.000 2.371 85 L HA 0.472 4.812 4.340 -0.000 0.000 0.262 85 L C -0.570 176.214 176.870 -0.142 0.000 1.006 85 L CA -1.097 53.562 54.840 -0.303 0.000 0.818 85 L CB 2.669 44.468 42.059 -0.433 0.000 1.354 85 L HN 0.131 nan 8.230 nan 0.000 0.415 86 K N 0.515 120.864 120.400 -0.084 0.000 2.533 86 K HA 0.669 4.989 4.320 -0.000 0.000 0.272 86 K C -3.039 173.550 176.600 -0.018 0.000 0.985 86 K CA -2.058 54.204 56.287 -0.042 0.000 0.876 86 K CB 1.876 34.361 32.500 -0.025 0.000 1.452 86 K HN 0.053 nan 8.250 nan 0.000 0.439 87 P HA -0.001 nan 4.420 nan 0.000 0.264 87 P C 0.503 177.820 177.300 0.029 0.000 1.183 87 P CA 1.669 64.781 63.100 0.019 0.000 0.763 87 P CB 0.550 32.261 31.700 0.019 0.000 0.807 88 G N 1.829 110.659 108.800 0.050 0.000 2.234 88 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.235 88 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.235 88 G C -0.064 174.872 174.900 0.059 0.000 0.997 88 G CA -0.331 44.805 45.100 0.059 0.000 0.623 88 G HN 0.507 nan 8.290 nan 0.000 0.514 89 D N 1.337 121.761 120.400 0.040 0.000 2.425 89 D HA 0.400 5.040 4.640 -0.000 0.000 0.247 89 D C 0.999 177.337 176.300 0.063 0.000 1.147 89 D CA 0.136 54.153 54.000 0.028 0.000 0.879 89 D CB 0.483 41.282 40.800 -0.003 0.000 1.179 89 D HN 0.416 nan 8.370 nan 0.000 0.456 90 R N 1.120 121.640 120.500 0.032 0.000 2.265 90 R HA 0.436 4.776 4.340 -0.000 0.000 0.314 90 R C -0.133 176.189 176.300 0.036 0.000 1.053 90 R CA -0.655 55.465 56.100 0.035 0.000 0.931 90 R CB 0.916 31.056 30.300 -0.266 0.000 1.024 90 R HN 0.254 nan 8.270 nan 0.000 0.457 91 V N -0.908 119.085 119.914 0.132 0.000 2.962 91 V HA 0.890 5.010 4.120 -0.000 0.000 0.313 91 V C -0.492 175.725 176.094 0.204 0.000 1.099 91 V CA -1.244 61.142 62.300 0.143 0.000 0.971 91 V CB 2.020 33.915 31.823 0.121 0.000 1.028 91 V HN 0.793 nan 8.190 nan 0.000 0.430 92 A N 3.644 126.624 122.820 0.267 0.000 2.312 92 A HA 0.886 5.206 4.320 -0.000 0.000 0.326 92 A C -0.427 177.373 177.584 0.361 0.000 1.172 92 A CA -0.714 51.533 52.037 0.350 0.000 0.821 92 A CB 0.537 19.805 19.000 0.446 0.000 1.166 92 A HN 0.920 nan 8.150 nan 0.000 0.493 93 I N 1.654 122.377 120.570 0.254 0.000 2.330 93 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 93 I C 0.311 176.344 176.117 -0.139 0.000 1.001 93 I CA -0.148 61.169 61.300 0.027 0.000 1.193 93 I CB 1.584 39.517 38.000 -0.111 0.000 1.345 93 I HN 0.794 nan 8.210 nan 0.000 0.461 94 E N 9.285 129.222 120.200 -0.438 0.000 2.105 94 E HA 0.207 4.557 4.350 -0.000 0.000 0.285 94 E C -1.603 174.838 176.600 -0.266 0.000 1.055 94 E CA -1.816 54.012 56.400 -0.954 0.000 0.843 94 E CB 1.110 30.189 29.700 -1.034 0.000 1.067 94 E HN 0.352 nan 8.360 nan 0.000 0.398 95 P HA -0.109 nan 4.420 nan 0.000 0.218 95 P C 0.477 177.580 177.300 -0.328 0.000 1.148 95 P CA 0.682 63.565 63.100 -0.361 0.000 0.822 95 P CB 0.138 31.410 31.700 -0.714 0.000 0.784 96 G N 0.239 108.962 108.800 -0.129 0.000 2.350 96 G HA2 0.482 4.442 3.960 -0.000 0.000 0.306 96 G HA3 0.482 4.442 3.960 -0.000 0.000 0.306 96 G C -0.663 174.095 174.900 -0.237 0.000 1.094 96 G CA -0.097 45.086 45.100 0.137 0.000 0.953 96 G HN 0.339 nan 8.290 nan 0.000 0.420 97 A N 5.178 127.847 122.820 -0.253 0.000 2.332 97 A HA 0.795 5.115 4.320 -0.000 0.000 0.300 97 A C -2.684 174.709 177.584 -0.317 0.000 1.153 97 A CA -1.536 50.021 52.037 -0.801 0.000 0.764 97 A CB 1.841 20.396 19.000 -0.741 0.000 1.174 97 A HN 0.473 nan 8.150 nan 0.000 0.467 98 P HA 0.166 nan 4.420 nan 0.000 0.268 98 P C 0.535 177.828 177.300 -0.011 0.000 1.205 98 P CA -0.011 63.074 63.100 -0.026 0.000 0.771 98 P CB 0.660 32.393 31.700 0.056 0.000 0.858 99 R N 1.609 122.135 120.500 0.044 0.000 2.173 99 R HA 0.041 4.381 4.340 -0.000 0.000 0.208 99 R C 0.585 176.907 176.300 0.038 0.000 1.035 99 R CA 0.830 56.949 56.100 0.031 0.000 1.004 99 R CB 0.241 30.576 30.300 0.058 0.000 0.917 99 R HN 0.652 nan 8.270 nan 0.000 0.462 100 E N -0.127 120.112 120.200 0.065 0.000 2.356 100 E HA 0.163 4.513 4.350 -0.000 0.000 0.275 100 E C -1.287 175.369 176.600 0.094 0.000 0.904 100 E CA -0.904 55.537 56.400 0.068 0.000 0.757 100 E CB 0.974 30.715 29.700 0.068 0.000 1.232 100 E HN -0.259 nan 8.360 nan 0.000 0.442 101 N N 2.537 121.285 118.700 0.080 0.000 2.971 101 N HA 0.030 4.770 4.740 -0.000 0.000 0.294 101 N C -1.141 174.426 175.510 0.094 0.000 1.210 101 N CA -0.091 53.015 53.050 0.092 0.000 1.157 101 N CB -0.190 38.337 38.487 0.067 0.000 1.450 101 N HN 0.535 nan 8.380 nan 0.000 0.527 102 D N -0.457 120.021 120.400 0.130 0.000 2.447 102 D HA 0.021 4.661 4.640 -0.000 0.000 0.265 102 D C 1.224 177.571 176.300 0.078 0.000 1.250 102 D CA -0.357 53.714 54.000 0.119 0.000 1.046 102 D CB 0.279 41.197 40.800 0.197 0.000 1.095 102 D HN 0.465 nan 8.370 nan 0.000 0.555 103 E N -0.642 119.536 120.200 -0.037 0.000 2.118 103 E HA -0.244 4.105 4.350 -0.000 0.000 0.195 103 E C 1.802 178.293 176.600 -0.182 0.000 0.992 103 E CA 1.108 57.402 56.400 -0.177 0.000 0.804 103 E CB -0.671 28.809 29.700 -0.367 0.000 0.741 103 E HN 0.470 nan 8.360 nan 0.000 0.458 104 F N 1.270 121.272 119.950 0.086 0.000 2.146 104 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 104 F C 2.612 178.501 175.800 0.149 0.000 1.096 104 F CA 0.869 58.932 58.000 0.105 0.000 1.275 104 F CB -0.523 38.541 39.000 0.107 0.000 1.008 104 F HN 0.161 nan 8.300 nan 0.000 0.480 105 C N 0.364 119.869 119.300 0.343 0.000 2.446 105 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 105 C C 2.625 177.751 174.990 0.228 0.000 1.275 105 C CA 0.781 59.992 59.018 0.323 0.000 1.727 105 C CB -0.922 26.979 27.740 0.268 0.000 2.010 105 C HN 0.407 nan 8.230 nan 0.000 0.486 106 K N 0.569 121.056 120.400 0.145 0.000 2.097 106 K HA -0.065 4.254 4.320 -0.000 0.000 0.206 106 K C 1.673 178.327 176.600 0.091 0.000 1.049 106 K CA 1.308 57.653 56.287 0.096 0.000 0.933 106 K CB -0.203 32.327 32.500 0.049 0.000 0.717 106 K HN 0.543 nan 8.250 nan 0.000 0.442 107 M N -0.352 119.300 119.600 0.086 0.000 2.618 107 M HA 0.075 4.555 4.480 -0.000 0.000 0.240 107 M C 0.702 177.074 176.300 0.120 0.000 1.123 107 M CA 0.572 55.918 55.300 0.077 0.000 1.060 107 M CB 0.612 33.233 32.600 0.035 0.000 1.535 107 M HN 0.448 nan 8.290 nan 0.000 0.507 108 G N 1.667 110.569 108.800 0.170 0.000 2.141 108 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 108 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 108 G C 0.227 175.230 174.900 0.170 0.000 0.982 108 G CA -0.258 44.958 45.100 0.193 0.000 0.662 108 G HN 0.522 nan 8.290 nan 0.000 0.527 109 R N 0.111 120.724 120.500 0.188 0.000 3.026 109 R HA 0.333 4.673 4.340 -0.000 0.000 0.317 109 R C 1.481 177.876 176.300 0.158 0.000 1.278 109 R CA -0.180 55.992 56.100 0.120 0.000 1.407 109 R CB -0.260 30.157 30.300 0.195 0.000 1.368 109 R HN 0.556 nan 8.270 nan 0.000 0.612 110 Y N 0.235 120.682 120.300 0.245 0.000 2.465 110 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 110 Y C 1.761 177.764 175.900 0.172 0.000 1.150 110 Y CA 1.049 59.288 58.100 0.231 0.000 1.293 110 Y CB -0.560 38.054 38.460 0.255 0.000 0.977 110 Y HN 0.185 nan 8.280 nan 0.000 0.556 111 N N 1.639 120.294 118.700 -0.075 0.000 2.364 111 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 111 N C 1.130 176.725 175.510 0.142 0.000 1.022 111 N CA 1.480 54.541 53.050 0.019 0.000 0.883 111 N CB -0.701 37.670 38.487 -0.194 0.000 0.965 111 N HN 0.564 nan 8.380 nan 0.000 0.438 112 L N 0.175 121.422 121.223 0.039 0.000 2.592 112 L HA 0.157 4.497 4.340 -0.000 0.000 0.227 112 L C 0.928 177.517 176.870 -0.468 0.000 1.127 112 L CA -0.286 54.427 54.840 -0.213 0.000 0.884 112 L CB -0.082 41.780 42.059 -0.329 0.000 1.065 112 L HN 0.006 nan 8.230 nan 0.000 0.457 113 S N 1.082 116.724 115.700 -0.097 0.000 2.509 113 S HA 0.077 4.547 4.470 -0.000 0.000 0.287 113 S C -1.243 173.334 174.600 -0.039 0.000 1.248 113 S CA -1.130 57.073 58.200 0.005 0.000 1.089 113 S CB 0.803 64.124 63.200 0.201 0.000 0.900 113 S HN -0.004 nan 8.310 nan 0.000 0.496 114 P HA -0.109 nan 4.420 nan 0.000 0.216 114 P C 1.001 178.321 177.300 0.033 0.000 1.150 114 P CA 1.204 64.276 63.100 -0.047 0.000 0.843 114 P CB 0.017 31.708 31.700 -0.015 0.000 0.787 115 S N -1.895 113.848 115.700 0.072 0.000 2.622 115 S HA 0.140 4.609 4.470 -0.000 0.000 0.236 115 S C 0.540 175.211 174.600 0.118 0.000 0.956 115 S CA -0.631 57.623 58.200 0.089 0.000 0.971 115 S CB -1.261 61.990 63.200 0.086 0.000 0.782 115 S HN 0.049 nan 8.310 nan 0.000 0.468 116 I N 2.236 122.885 120.570 0.131 0.000 2.752 116 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 116 I C -0.038 176.199 176.117 0.200 0.000 1.188 116 I CA -0.668 60.729 61.300 0.161 0.000 1.427 116 I CB 0.473 38.583 38.000 0.183 0.000 1.365 116 I HN 0.401 nan 8.210 nan 0.000 0.585 117 F N 8.336 128.317 119.950 0.051 0.000 2.396 117 F HA 0.446 4.973 4.527 -0.000 0.000 0.343 117 F C -1.333 174.550 175.800 0.139 0.000 1.104 117 F CA -0.392 57.649 58.000 0.069 0.000 1.161 117 F CB 0.845 39.837 39.000 -0.012 0.000 1.146 117 F HN 0.349 nan 8.300 nan 0.000 0.522 118 F N 6.350 125.848 119.950 -0.754 0.000 2.617 118 F HA 0.378 4.905 4.527 -0.000 0.000 0.325 118 F C -0.690 174.718 175.800 -0.655 0.000 1.179 118 F CA -1.075 56.627 58.000 -0.496 0.000 0.965 118 F CB 0.560 39.401 39.000 -0.264 0.000 1.232 118 F HN 0.585 nan 8.300 nan 0.000 0.461 119 C N 5.145 123.989 119.300 -0.760 0.000 2.437 119 C HA 0.370 4.830 4.460 -0.000 0.000 0.399 119 C C 1.347 176.239 174.990 -0.163 0.000 1.478 119 C CA 0.935 59.729 59.018 -0.373 0.000 1.538 119 C CB -0.877 26.712 27.740 -0.252 0.000 2.506 119 C HN 1.350 nan 8.230 nan 0.000 0.603 120 A N 3.012 125.761 122.820 -0.119 0.000 2.899 120 A HA -0.181 4.139 4.320 -0.000 0.000 0.257 120 A C 0.433 177.908 177.584 -0.181 0.000 1.335 120 A CA 1.461 53.448 52.037 -0.084 0.000 0.924 120 A CB -2.164 16.887 19.000 0.084 0.000 1.105 120 A HN 0.911 nan 8.150 nan 0.000 0.765 121 T N 2.854 117.321 114.554 -0.146 0.000 2.842 121 T HA 0.536 4.886 4.350 -0.000 0.000 0.308 121 T C -2.463 172.155 174.700 -0.137 0.000 1.041 121 T CA -0.814 61.185 62.100 -0.169 0.000 0.964 121 T CB 1.894 70.702 68.868 -0.100 0.000 0.972 121 T HN 0.354 nan 8.240 nan 0.000 0.460 122 P HA 0.026 nan 4.420 nan 0.000 0.263 122 P C -2.196 175.136 177.300 0.053 0.000 1.168 122 P CA -0.729 62.328 63.100 -0.071 0.000 0.759 122 P CB 0.308 31.970 31.700 -0.063 0.000 0.782 123 P HA 0.150 nan 4.420 nan 0.000 0.254 123 P C -0.632 176.672 177.300 0.008 0.000 1.494 123 P CA 0.090 63.196 63.100 0.010 0.000 0.961 123 P CB 0.366 32.086 31.700 0.034 0.000 1.493 124 D N 1.124 121.489 120.400 -0.059 0.000 2.280 124 D HA 0.141 4.780 4.640 -0.000 0.000 0.243 124 D C 0.141 176.402 176.300 -0.064 0.000 1.129 124 D CA 0.071 54.011 54.000 -0.101 0.000 0.848 124 D CB 0.934 41.372 40.800 -0.602 0.000 1.107 124 D HN -0.001 nan 8.370 nan 0.000 0.471 125 D N 1.120 121.586 120.400 0.111 0.000 2.455 125 D HA 0.204 4.844 4.640 -0.000 0.000 0.241 125 D C 0.990 177.361 176.300 0.119 0.000 1.138 125 D CA 0.181 54.244 54.000 0.104 0.000 0.877 125 D CB 1.109 42.007 40.800 0.164 0.000 1.187 125 D HN 0.350 nan 8.370 nan 0.000 0.451 126 G N 0.825 109.618 108.800 -0.011 0.000 2.508 126 G HA2 0.119 4.079 3.960 -0.000 0.000 0.278 126 G HA3 0.119 4.079 3.960 -0.000 0.000 0.278 126 G C 0.527 175.279 174.900 -0.245 0.000 1.389 126 G CA -0.615 44.427 45.100 -0.097 0.000 1.050 126 G HN 0.678 nan 8.290 nan 0.000 0.522 127 N N -1.021 117.429 118.700 -0.416 0.000 2.282 127 N HA 0.108 4.847 4.740 -0.000 0.000 0.240 127 N C -0.048 175.300 175.510 -0.270 0.000 1.182 127 N CA -0.313 52.404 53.050 -0.555 0.000 0.874 127 N CB 0.539 38.409 38.487 -1.029 0.000 1.126 127 N HN 0.162 nan 8.380 nan 0.000 0.516 128 L N 2.520 123.634 121.223 -0.180 0.000 2.395 128 L HA 0.269 4.609 4.340 -0.000 0.000 0.268 128 L C -0.238 176.551 176.870 -0.135 0.000 1.223 128 L CA -0.362 54.401 54.840 -0.128 0.000 1.093 128 L CB -0.504 41.506 42.059 -0.081 0.000 1.349 128 L HN 0.541 nan 8.230 nan 0.000 0.427 129 C N -0.269 118.954 119.300 -0.129 0.000 3.266 129 C HA 0.449 4.909 4.460 -0.000 0.000 0.369 129 C C 1.293 176.204 174.990 -0.132 0.000 1.580 129 C CA -1.017 57.936 59.018 -0.109 0.000 1.165 129 C CB 1.763 29.450 27.740 -0.088 0.000 1.835 129 C HN 0.508 nan 8.230 nan 0.000 0.433 130 R N 0.083 120.503 120.500 -0.134 0.000 2.066 130 R HA 0.303 4.643 4.340 -0.000 0.000 0.224 130 R C -0.408 175.505 176.300 -0.644 0.000 1.122 130 R CA 1.240 57.114 56.100 -0.377 0.000 0.974 130 R CB -0.474 29.643 30.300 -0.306 0.000 0.871 130 R HN 0.728 nan 8.270 nan 0.000 0.435 131 F N -0.533 119.450 119.950 0.055 0.000 2.529 131 F HA 0.360 4.887 4.527 -0.000 0.000 0.320 131 F C -0.606 175.284 175.800 0.151 0.000 1.118 131 F CA -1.284 56.765 58.000 0.083 0.000 0.915 131 F CB 1.716 40.749 39.000 0.054 0.000 1.161 131 F HN -0.154 nan 8.300 nan 0.000 0.445 132 Y N 3.632 124.028 120.300 0.160 0.000 2.470 132 Y HA 0.477 5.027 4.550 -0.000 0.000 0.341 132 Y C -1.233 174.731 175.900 0.105 0.000 1.021 132 Y CA -1.456 56.705 58.100 0.103 0.000 1.025 132 Y CB 1.627 40.114 38.460 0.045 0.000 1.266 132 Y HN 0.631 nan 8.280 nan 0.000 0.448 133 K N 3.827 123.877 120.400 -0.583 0.000 2.123 133 K HA 0.657 4.977 4.320 -0.000 0.000 0.259 133 K C -1.810 174.371 176.600 -0.699 0.000 0.960 133 K CA -0.694 55.328 56.287 -0.441 0.000 0.872 133 K CB 2.204 34.548 32.500 -0.260 0.000 1.079 133 K HN 0.849 nan 8.250 nan 0.000 0.440 134 H N 0.057 118.862 119.070 -0.441 0.000 3.037 134 H HA 0.198 4.754 4.556 -0.000 0.000 0.355 134 H C -1.343 173.881 175.328 -0.172 0.000 1.263 134 H CA -0.726 55.127 56.048 -0.326 0.000 1.129 134 H CB 1.704 31.430 29.762 -0.059 0.000 1.861 134 H HN 0.806 nan 8.280 nan 0.000 0.546 135 N N 1.890 120.278 118.700 -0.521 0.000 2.411 135 N HA -0.033 4.707 4.740 -0.000 0.000 0.261 135 N C 0.798 176.290 175.510 -0.030 0.000 1.248 135 N CA 0.797 53.703 53.050 -0.241 0.000 0.885 135 N CB 1.060 39.416 38.487 -0.218 0.000 1.062 135 N HN 0.731 nan 8.380 nan 0.000 0.471 136 A N 4.375 127.194 122.820 -0.002 0.000 2.024 136 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 136 A C 2.092 179.728 177.584 0.086 0.000 1.164 136 A CA 1.788 53.859 52.037 0.058 0.000 0.643 136 A CB -0.589 18.477 19.000 0.110 0.000 0.806 136 A HN 0.820 nan 8.150 nan 0.000 0.451 137 A N -1.734 121.052 122.820 -0.057 0.000 2.067 137 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 137 A C 1.216 178.356 177.584 -0.741 0.000 1.158 137 A CA 0.846 52.655 52.037 -0.380 0.000 0.661 137 A CB -0.522 18.225 19.000 -0.423 0.000 0.801 137 A HN 0.465 nan 8.150 nan 0.000 0.452 138 F N -1.152 118.641 119.950 -0.261 0.000 2.750 138 F HA 0.271 4.798 4.527 -0.000 0.000 0.297 138 F C 0.085 175.757 175.800 -0.213 0.000 1.138 138 F CA -0.572 57.273 58.000 -0.258 0.000 1.346 138 F CB 0.354 39.333 39.000 -0.035 0.000 0.965 138 F HN -0.003 nan 8.300 nan 0.000 0.514 139 C N 0.364 119.506 119.300 -0.263 0.000 2.340 139 C HA 0.560 5.020 4.460 -0.000 0.000 0.323 139 C C -0.711 174.120 174.990 -0.265 0.000 1.260 139 C CA -1.009 57.959 59.018 -0.082 0.000 1.464 139 C CB -0.394 27.359 27.740 0.021 0.000 2.156 139 C HN 0.245 nan 8.230 nan 0.000 0.476 140 Y N 2.417 122.784 120.300 0.110 0.000 2.341 140 Y HA 0.419 4.969 4.550 -0.000 0.000 0.338 140 Y C 0.670 176.631 175.900 0.101 0.000 0.965 140 Y CA -1.018 57.160 58.100 0.129 0.000 1.108 140 Y CB 0.980 39.560 38.460 0.200 0.000 1.180 140 Y HN 0.567 nan 8.280 nan 0.000 0.458 141 K N 3.507 124.015 120.400 0.180 0.000 2.451 141 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 141 K C -0.981 175.671 176.600 0.086 0.000 1.020 141 K CA -0.113 56.231 56.287 0.095 0.000 1.008 141 K CB 0.621 33.150 32.500 0.048 0.000 0.917 141 K HN 0.664 nan 8.250 nan 0.000 0.478 142 L N 4.228 125.463 121.223 0.020 0.000 2.312 142 L HA 0.331 4.670 4.340 -0.000 0.000 0.281 142 L C -2.093 174.738 176.870 -0.065 0.000 1.070 142 L CA -2.536 52.284 54.840 -0.034 0.000 0.805 142 L CB 1.208 43.195 42.059 -0.121 0.000 1.174 142 L HN 0.509 nan 8.230 nan 0.000 0.434 143 P HA 0.061 nan 4.420 nan 0.000 0.272 143 P C -0.198 177.048 177.300 -0.091 0.000 1.240 143 P CA -0.338 62.729 63.100 -0.055 0.000 0.791 143 P CB 0.653 32.328 31.700 -0.042 0.000 0.978 144 D N 0.569 120.923 120.400 -0.077 0.000 2.182 144 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 144 D C 1.157 177.401 176.300 -0.093 0.000 0.986 144 D CA 1.293 55.239 54.000 -0.090 0.000 0.847 144 D CB -0.537 40.227 40.800 -0.059 0.000 0.942 144 D HN 0.465 nan 8.370 nan 0.000 0.467 145 N N 0.432 119.088 118.700 -0.074 0.000 2.362 145 N HA -0.042 4.698 4.740 -0.000 0.000 0.204 145 N C -0.556 174.908 175.510 -0.077 0.000 1.166 145 N CA 0.034 53.045 53.050 -0.066 0.000 0.831 145 N CB 0.259 38.718 38.487 -0.047 0.000 1.008 145 N HN -0.087 nan 8.380 nan 0.000 0.472 146 V N 1.317 121.166 119.914 -0.107 0.000 2.444 146 V HA 0.286 4.406 4.120 -0.000 0.000 0.294 146 V C 0.510 176.499 176.094 -0.174 0.000 1.022 146 V CA -0.880 61.351 62.300 -0.115 0.000 0.850 146 V CB 1.300 33.060 31.823 -0.104 0.000 0.992 146 V HN 0.375 nan 8.190 nan 0.000 0.426 147 T N 1.068 115.542 114.554 -0.134 0.000 2.813 147 T HA 0.308 4.658 4.350 -0.000 0.000 0.297 147 T C 1.007 175.614 174.700 -0.155 0.000 1.036 147 T CA 0.107 62.118 62.100 -0.148 0.000 1.044 147 T CB 0.480 69.327 68.868 -0.035 0.000 0.993 147 T HN 0.287 nan 8.240 nan 0.000 0.535 148 F N 0.370 120.234 119.950 -0.143 0.000 2.134 148 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 148 F C 2.799 178.570 175.800 -0.048 0.000 1.097 148 F CA 1.519 59.417 58.000 -0.169 0.000 1.264 148 F CB -0.298 38.411 39.000 -0.485 0.000 1.001 148 F HN 0.706 nan 8.300 nan 0.000 0.479 149 E N 0.014 120.321 120.200 0.178 0.000 2.106 149 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 149 E C 2.012 178.645 176.600 0.055 0.000 0.984 149 E CA 1.227 57.698 56.400 0.119 0.000 0.806 149 E CB -0.212 29.548 29.700 0.101 0.000 0.750 149 E HN 0.535 nan 8.360 nan 0.000 0.458 150 E N 0.051 120.262 120.200 0.019 0.000 2.110 150 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 150 E C 2.194 178.775 176.600 -0.032 0.000 0.988 150 E CA 0.818 57.203 56.400 -0.024 0.000 0.804 150 E CB -0.163 29.508 29.700 -0.048 0.000 0.745 150 E HN 0.298 nan 8.360 nan 0.000 0.458 151 G N 1.191 109.989 108.800 -0.002 0.000 2.418 151 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.217 151 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.217 151 G C 1.664 176.605 174.900 0.067 0.000 1.158 151 G CA 0.858 45.976 45.100 0.030 0.000 0.771 151 G HN 0.345 nan 8.290 nan 0.000 0.545 152 A N 0.344 123.214 122.820 0.082 0.000 1.969 152 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 152 A C 2.278 179.874 177.584 0.019 0.000 1.169 152 A CA 0.816 52.897 52.037 0.074 0.000 0.635 152 A CB -0.275 18.770 19.000 0.074 0.000 0.810 152 A HN 0.345 nan 8.150 nan 0.000 0.445 153 L N -0.290 120.924 121.223 -0.014 0.000 2.551 153 L HA 0.010 4.349 4.340 -0.000 0.000 0.228 153 L C 1.901 178.688 176.870 -0.139 0.000 1.153 153 L CA 0.173 54.983 54.840 -0.052 0.000 0.851 153 L CB -0.317 41.718 42.059 -0.041 0.000 0.959 153 L HN 0.378 nan 8.230 nan 0.000 0.451 154 I N -0.471 119.970 120.570 -0.215 0.000 2.493 154 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 154 I C 2.660 178.375 176.117 -0.670 0.000 1.160 154 I CA 0.851 61.847 61.300 -0.506 0.000 1.445 154 I CB -0.184 37.371 38.000 -0.742 0.000 1.086 154 I HN 0.337 nan 8.210 nan 0.000 0.433 155 E N 1.818 121.840 120.200 -0.297 0.000 2.017 155 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 155 E C -0.517 176.048 176.600 -0.059 0.000 0.997 155 E CA 1.789 58.133 56.400 -0.092 0.000 0.804 155 E CB -1.138 28.710 29.700 0.246 0.000 0.757 155 E HN 0.293 nan 8.360 nan 0.000 0.448 156 P HA -0.125 nan 4.420 nan 0.000 0.217 156 P C 1.934 179.221 177.300 -0.020 0.000 1.151 156 P CA 0.796 63.925 63.100 0.048 0.000 0.828 156 P CB -0.150 31.578 31.700 0.046 0.000 0.788 157 L N 0.493 121.645 121.223 -0.119 0.000 2.083 157 L HA -0.096 4.243 4.340 -0.000 0.000 0.209 157 L C 2.330 179.103 176.870 -0.162 0.000 1.083 157 L CA 1.941 56.696 54.840 -0.141 0.000 0.752 157 L CB -1.441 40.498 42.059 -0.200 0.000 0.899 157 L HN -0.152 nan 8.230 nan 0.000 0.433 158 S N -1.273 114.242 115.700 -0.309 0.000 2.419 158 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 158 S C 1.940 176.584 174.600 0.073 0.000 1.016 158 S CA 1.240 59.259 58.200 -0.303 0.000 0.974 158 S CB -0.350 62.343 63.200 -0.845 0.000 0.786 158 S HN 0.367 nan 8.310 nan 0.000 0.492 159 V N 1.470 121.497 119.914 0.187 0.000 2.427 159 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 159 V C 2.581 178.780 176.094 0.175 0.000 1.051 159 V CA 1.901 64.373 62.300 0.287 0.000 1.048 159 V CB -1.378 30.579 31.823 0.223 0.000 0.666 159 V HN 0.577 nan 8.190 nan 0.000 0.456 160 G N -0.238 108.616 108.800 0.089 0.000 2.408 160 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.217 160 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.217 160 G C 1.579 176.511 174.900 0.054 0.000 1.150 160 G CA 0.780 45.913 45.100 0.055 0.000 0.776 160 G HN 0.473 nan 8.290 nan 0.000 0.542 161 I N -0.058 120.539 120.570 0.045 0.000 2.179 161 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 161 I C 2.528 178.711 176.117 0.111 0.000 1.088 161 I CA 1.496 62.823 61.300 0.045 0.000 1.357 161 I CB -0.333 37.669 38.000 0.002 0.000 1.051 161 I HN 0.183 nan 8.210 nan 0.000 0.409 162 H N 1.119 120.230 119.070 0.069 0.000 2.353 162 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 162 H C 2.155 177.522 175.328 0.066 0.000 1.090 162 H CA 1.734 57.837 56.048 0.092 0.000 1.327 162 H CB -0.080 29.777 29.762 0.158 0.000 1.383 162 H HN 0.296 nan 8.280 nan 0.000 0.508 163 A N -0.397 122.459 122.820 0.060 0.000 1.877 163 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 163 A C 2.756 180.322 177.584 -0.031 0.000 1.186 163 A CA 1.584 53.613 52.037 -0.013 0.000 0.620 163 A CB -1.211 17.814 19.000 0.040 0.000 0.822 163 A HN 0.636 nan 8.150 nan 0.000 0.443 164 C N -1.224 118.076 119.300 0.001 0.000 2.435 164 C HA -0.008 4.452 4.460 -0.000 0.000 0.279 164 C C 2.857 177.843 174.990 -0.006 0.000 1.321 164 C CA 0.858 59.880 59.018 0.007 0.000 1.752 164 C CB -1.324 26.427 27.740 0.017 0.000 1.959 164 C HN 0.585 nan 8.230 nan 0.000 0.500 165 R N 0.496 120.982 120.500 -0.025 0.000 2.066 165 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 165 R C 2.503 178.766 176.300 -0.062 0.000 1.131 165 R CA 1.037 57.119 56.100 -0.030 0.000 0.955 165 R CB -0.261 30.030 30.300 -0.015 0.000 0.851 165 R HN 0.524 nan 8.270 nan 0.000 0.432 166 R N -0.302 120.112 120.500 -0.145 0.000 2.120 166 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 166 R C 2.127 178.392 176.300 -0.058 0.000 1.123 166 R CA 1.421 57.438 56.100 -0.138 0.000 0.975 166 R CB -0.358 29.806 30.300 -0.227 0.000 0.866 166 R HN 0.332 nan 8.270 nan 0.000 0.446 167 G N -0.524 108.255 108.800 -0.035 0.000 2.712 167 G HA2 0.078 4.038 3.960 -0.000 0.000 0.212 167 G HA3 0.078 4.038 3.960 -0.000 0.000 0.212 167 G C 0.879 175.801 174.900 0.036 0.000 1.142 167 G CA 0.465 45.565 45.100 -0.001 0.000 0.789 167 G HN 0.459 nan 8.290 nan 0.000 0.535 168 G N -0.577 108.246 108.800 0.038 0.000 2.176 168 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.252 168 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.252 168 G C 0.281 175.263 174.900 0.136 0.000 1.024 168 G CA 0.065 45.208 45.100 0.071 0.000 0.755 168 G HN 0.698 nan 8.290 nan 0.000 0.507 169 V N 0.387 120.372 119.914 0.119 0.000 2.599 169 V HA 0.539 4.659 4.120 -0.000 0.000 0.300 169 V C 0.967 177.045 176.094 -0.026 0.000 1.034 169 V CA 1.424 63.827 62.300 0.172 0.000 1.115 169 V CB 1.161 33.046 31.823 0.103 0.000 0.934 169 V HN 0.676 nan 8.190 nan 0.000 0.485 170 T N 4.095 118.469 114.554 -0.299 0.000 2.671 170 T HA 0.441 4.791 4.350 -0.000 0.000 0.300 170 T C -0.934 173.542 174.700 -0.374 0.000 1.238 170 T CA -0.821 61.068 62.100 -0.351 0.000 1.020 170 T CB 1.044 69.707 68.868 -0.342 0.000 1.503 170 T HN 0.477 nan 8.240 nan 0.000 0.497 171 L N 2.416 123.502 121.223 -0.229 0.000 2.678 171 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 171 L C 1.574 178.374 176.870 -0.116 0.000 1.233 171 L CA 2.482 57.242 54.840 -0.135 0.000 0.920 171 L CB -0.311 41.694 42.059 -0.089 0.000 1.176 171 L HN 1.098 nan 8.230 nan 0.000 0.495 172 G N 2.194 110.973 108.800 -0.034 0.000 2.179 172 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 172 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 172 G C 0.557 175.524 174.900 0.112 0.000 0.977 172 G CA 0.485 45.600 45.100 0.025 0.000 0.641 172 G HN 0.843 nan 8.290 nan 0.000 0.533 173 H N 0.828 119.899 119.070 0.001 0.000 2.771 173 H HA 0.342 4.898 4.556 -0.000 0.000 0.364 173 H C 0.136 175.465 175.328 0.002 0.000 1.133 173 H CA -0.033 56.016 56.048 0.001 0.000 1.423 173 H CB 0.517 30.280 29.762 0.001 0.000 1.425 173 H HN -0.047 nan 8.280 nan 0.000 0.606 174 K N 2.834 123.283 120.400 0.083 0.000 2.293 174 K HA 0.298 4.618 4.320 -0.000 0.000 0.267 174 K C -1.053 175.548 176.600 0.002 0.000 1.010 174 K CA -0.555 55.750 56.287 0.030 0.000 0.875 174 K CB 1.799 34.303 32.500 0.006 0.000 1.106 174 K HN 0.220 nan 8.250 nan 0.000 0.450 175 V N 3.793 123.720 119.914 0.021 0.000 2.555 175 V HA 0.370 4.490 4.120 -0.000 0.000 0.302 175 V C -0.581 175.517 176.094 0.007 0.000 1.038 175 V CA -1.160 61.147 62.300 0.011 0.000 0.887 175 V CB 1.919 33.764 31.823 0.036 0.000 0.991 175 V HN 0.557 nan 8.190 nan 0.000 0.434 176 L N 6.193 127.416 121.223 0.001 0.000 2.282 176 L HA 0.710 5.050 4.340 -0.000 0.000 0.288 176 L C -0.585 176.288 176.870 0.006 0.000 1.033 176 L CA 0.118 54.960 54.840 0.004 0.000 0.807 176 L CB 1.604 43.665 42.059 0.003 0.000 1.209 176 L HN 0.440 nan 8.230 nan 0.000 0.423 177 V N 4.929 124.848 119.914 0.009 0.000 2.378 177 V HA 0.310 4.430 4.120 -0.000 0.000 0.288 177 V C -0.403 175.697 176.094 0.009 0.000 1.016 177 V CA -0.552 61.754 62.300 0.010 0.000 0.840 177 V CB 1.207 33.037 31.823 0.012 0.000 0.994 177 V HN 0.893 nan 8.190 nan 0.000 0.431 178 C N 4.492 123.797 119.300 0.009 0.000 2.281 178 C HA 0.811 5.271 4.460 -0.000 0.000 0.336 178 C C 0.914 175.910 174.990 0.010 0.000 1.217 178 C CA -0.198 58.825 59.018 0.009 0.000 1.730 178 C CB -0.736 27.008 27.740 0.007 0.000 2.338 178 C HN 1.331 nan 8.230 nan 0.000 0.521 179 G N 2.539 111.344 108.800 0.009 0.000 3.069 179 G HA2 0.382 4.342 3.960 -0.000 0.000 0.686 179 G HA3 0.382 4.342 3.960 -0.000 0.000 0.686 179 G C -0.231 174.675 174.900 0.010 0.000 1.161 179 G CA -0.188 44.918 45.100 0.010 0.000 0.804 179 G HN 1.412 nan 8.290 nan 0.000 0.608 180 A N 1.489 124.314 122.820 0.007 0.000 2.701 180 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 180 A C 1.374 178.960 177.584 0.004 0.000 1.197 180 A CA 1.141 53.181 52.037 0.005 0.000 0.963 180 A CB -0.129 18.872 19.000 0.001 0.000 1.175 180 A HN 2.166 nan 8.150 nan 0.000 0.531 181 G N 0.263 109.068 108.800 0.009 0.000 2.588 181 G HA2 0.408 4.368 3.960 -0.000 0.000 0.278 181 G HA3 0.408 4.368 3.960 -0.000 0.000 0.278 181 G C -0.781 174.131 174.900 0.019 0.000 1.307 181 G CA -0.770 44.336 45.100 0.011 0.000 1.016 181 G HN 0.097 nan 8.290 nan 0.000 0.503 182 P HA -0.117 nan 4.420 nan 0.000 0.217 182 P C 1.771 179.095 177.300 0.039 0.000 1.148 182 P CA 0.850 63.972 63.100 0.036 0.000 0.828 182 P CB 0.178 31.912 31.700 0.057 0.000 0.783 183 I N 0.147 120.746 120.570 0.048 0.000 2.286 183 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 183 I C 2.702 178.840 176.117 0.035 0.000 1.104 183 I CA 1.723 63.053 61.300 0.049 0.000 1.397 183 I CB -2.185 35.849 38.000 0.056 0.000 1.072 183 I HN 0.016 nan 8.210 nan 0.000 0.417 184 G N 0.428 109.245 108.800 0.028 0.000 2.422 184 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 184 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 184 G C 1.736 176.645 174.900 0.015 0.000 1.140 184 G CA 0.342 45.454 45.100 0.020 0.000 0.775 184 G HN 0.232 nan 8.290 nan 0.000 0.545 185 M N 0.708 120.316 119.600 0.014 0.000 2.132 185 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 185 M C 2.840 179.143 176.300 0.005 0.000 1.065 185 M CA 1.480 56.785 55.300 0.008 0.000 1.122 185 M CB -0.487 32.116 32.600 0.006 0.000 1.365 185 M HN 0.235 nan 8.290 nan 0.000 0.411 186 V N -3.026 116.892 119.914 0.007 0.000 2.515 186 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 186 V C 2.047 178.142 176.094 0.001 0.000 1.058 186 V CA 2.041 64.339 62.300 -0.003 0.000 1.064 186 V CB -1.705 30.115 31.823 -0.005 0.000 0.675 186 V HN 0.356 nan 8.190 nan 0.000 0.461 187 T N 1.573 116.135 114.554 0.012 0.000 2.746 187 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 187 T C 1.849 176.555 174.700 0.010 0.000 1.039 187 T CA 2.107 64.216 62.100 0.016 0.000 1.142 187 T CB -0.397 68.485 68.868 0.022 0.000 0.866 187 T HN 0.510 nan 8.240 nan 0.000 0.444 188 L N 1.110 122.338 121.223 0.008 0.000 2.017 188 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 188 L C 2.129 179.000 176.870 0.001 0.000 1.073 188 L CA 1.663 56.506 54.840 0.006 0.000 0.745 188 L CB -0.825 41.237 42.059 0.005 0.000 0.894 188 L HN 0.233 nan 8.230 nan 0.000 0.432 189 L N -1.336 119.884 121.223 -0.004 0.000 2.042 189 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 189 L C 2.471 179.333 176.870 -0.013 0.000 1.076 189 L CA 1.271 56.105 54.840 -0.011 0.000 0.749 189 L CB -0.711 41.337 42.059 -0.019 0.000 0.893 189 L HN 0.177 nan 8.230 nan 0.000 0.432 190 V N -0.044 119.863 119.914 -0.012 0.000 2.307 190 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 190 V C 2.764 178.856 176.094 -0.004 0.000 1.045 190 V CA 1.713 64.005 62.300 -0.013 0.000 1.024 190 V CB -0.848 30.970 31.823 -0.009 0.000 0.651 190 V HN 0.469 nan 8.190 nan 0.000 0.449 191 A N -0.168 122.656 122.820 0.006 0.000 1.883 191 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 191 A C 2.300 179.890 177.584 0.010 0.000 1.186 191 A CA 1.896 53.942 52.037 0.015 0.000 0.624 191 A CB -0.442 18.573 19.000 0.025 0.000 0.822 191 A HN 0.456 nan 8.150 nan 0.000 0.444 192 K N -0.391 120.012 120.400 0.005 0.000 2.097 192 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 192 K C 2.227 178.823 176.600 -0.007 0.000 1.050 192 K CA 1.214 57.502 56.287 0.001 0.000 0.938 192 K CB -0.547 31.953 32.500 -0.001 0.000 0.718 192 K HN 0.463 nan 8.250 nan 0.000 0.442 193 A N 1.043 123.857 122.820 -0.011 0.000 2.015 193 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 193 A C 1.983 179.556 177.584 -0.018 0.000 1.163 193 A CA 1.108 53.135 52.037 -0.017 0.000 0.646 193 A CB -0.361 18.626 19.000 -0.022 0.000 0.806 193 A HN 0.205 nan 8.150 nan 0.000 0.448 194 M N -1.401 118.189 119.600 -0.016 0.000 2.561 194 M HA 0.165 4.645 4.480 -0.000 0.000 0.238 194 M C 1.269 177.550 176.300 -0.032 0.000 1.131 194 M CA 0.825 56.111 55.300 -0.023 0.000 1.046 194 M CB 0.318 32.907 32.600 -0.019 0.000 1.532 194 M HN 0.613 nan 8.290 nan 0.000 0.497 195 G N 0.537 109.323 108.800 -0.022 0.000 2.163 195 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.213 195 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.213 195 G C 0.152 175.044 174.900 -0.013 0.000 0.991 195 G CA -0.139 44.946 45.100 -0.025 0.000 0.653 195 G HN 0.652 nan 8.290 nan 0.000 0.518 196 A N 0.271 123.095 122.820 0.006 0.000 2.546 196 A HA 0.714 5.034 4.320 -0.000 0.000 0.243 196 A C 1.719 179.321 177.584 0.030 0.000 1.063 196 A CA 1.159 53.219 52.037 0.039 0.000 0.757 196 A CB 0.443 19.474 19.000 0.053 0.000 0.991 196 A HN 1.791 nan 8.150 nan 0.000 0.503 197 A N 2.190 125.034 122.820 0.040 0.000 1.897 197 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 197 A C 1.005 178.604 177.584 0.024 0.000 1.181 197 A CA 1.144 53.198 52.037 0.028 0.000 0.620 197 A CB -0.046 18.973 19.000 0.033 0.000 0.821 197 A HN 0.791 nan 8.150 nan 0.000 0.443 198 Q N -0.733 119.085 119.800 0.031 0.000 2.315 198 Q HA 0.548 4.888 4.340 -0.000 0.000 0.273 198 Q C -1.859 174.155 176.000 0.024 0.000 1.053 198 Q CA -0.332 55.484 55.803 0.022 0.000 0.817 198 Q CB 2.363 31.112 28.738 0.019 0.000 1.326 198 Q HN 0.069 nan 8.270 nan 0.000 0.423 199 V N 2.164 122.088 119.914 0.018 0.000 2.531 199 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 199 V C -0.311 175.790 176.094 0.011 0.000 1.034 199 V CA -0.744 61.566 62.300 0.016 0.000 0.865 199 V CB 2.079 33.911 31.823 0.016 0.000 0.995 199 V HN 0.518 nan 8.190 nan 0.000 0.424 200 V N 5.656 125.576 119.914 0.010 0.000 2.398 200 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 200 V C -0.176 175.923 176.094 0.008 0.000 1.026 200 V CA -0.573 61.732 62.300 0.008 0.000 0.868 200 V CB 1.778 33.606 31.823 0.008 0.000 0.982 200 V HN 0.594 nan 8.190 nan 0.000 0.443 201 V N 3.944 123.862 119.914 0.007 0.000 2.495 201 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 201 V C 0.284 176.382 176.094 0.006 0.000 1.031 201 V CA -0.408 61.896 62.300 0.007 0.000 0.871 201 V CB 2.125 33.951 31.823 0.006 0.000 0.988 201 V HN 1.031 nan 8.190 nan 0.000 0.432 202 T N 0.403 114.961 114.554 0.007 0.000 2.940 202 T HA 0.800 5.150 4.350 -0.000 0.000 0.288 202 T C -1.012 173.691 174.700 0.005 0.000 1.033 202 T CA -0.569 61.535 62.100 0.006 0.000 1.033 202 T CB 2.446 71.318 68.868 0.008 0.000 1.079 202 T HN 0.787 nan 8.240 nan 0.000 0.496 203 D N 0.254 120.656 120.400 0.004 0.000 2.798 203 D HA 0.116 4.756 4.640 -0.000 0.000 0.265 203 D C 0.436 176.738 176.300 0.002 0.000 1.223 203 D CA -0.548 53.453 54.000 0.003 0.000 0.743 203 D CB 1.530 42.331 40.800 0.002 0.000 1.276 203 D HN 0.553 nan 8.370 nan 0.000 0.421 204 L N 0.468 121.692 121.223 0.002 0.000 2.341 204 L HA 0.083 4.423 4.340 -0.000 0.000 0.214 204 L C 1.386 178.256 176.870 -0.001 0.000 1.115 204 L CA 0.631 55.472 54.840 0.001 0.000 0.820 204 L CB -0.061 41.999 42.059 0.002 0.000 0.944 204 L HN 0.118 nan 8.230 nan 0.000 0.452 205 S N -0.112 115.587 115.700 -0.003 0.000 2.438 205 S HA 0.492 4.962 4.470 -0.000 0.000 0.293 205 S C 1.005 175.602 174.600 -0.004 0.000 1.141 205 S CA -0.181 58.016 58.200 -0.005 0.000 1.080 205 S CB 1.791 64.986 63.200 -0.009 0.000 0.978 205 S HN 0.223 nan 8.310 nan 0.000 0.479 206 A N 4.618 127.435 122.820 -0.004 0.000 1.972 206 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 206 A C 2.126 179.707 177.584 -0.004 0.000 1.169 206 A CA 2.116 54.151 52.037 -0.003 0.000 0.635 206 A CB -1.306 17.692 19.000 -0.002 0.000 0.810 206 A HN 0.804 nan 8.150 nan 0.000 0.446 207 T N -0.329 114.221 114.554 -0.005 0.000 2.746 207 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 207 T C 2.053 176.749 174.700 -0.008 0.000 1.039 207 T CA 1.503 63.599 62.100 -0.007 0.000 1.142 207 T CB -0.219 68.644 68.868 -0.008 0.000 0.866 207 T HN 0.507 nan 8.240 nan 0.000 0.444 208 R N 0.426 120.921 120.500 -0.009 0.000 2.115 208 R HA 0.098 4.438 4.340 -0.000 0.000 0.230 208 R C 2.421 178.718 176.300 -0.005 0.000 1.111 208 R CA 0.851 56.946 56.100 -0.009 0.000 0.976 208 R CB -0.443 29.850 30.300 -0.011 0.000 0.870 208 R HN 0.375 nan 8.270 nan 0.000 0.445 209 L N -0.147 121.074 121.223 -0.004 0.000 2.093 209 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 209 L C 2.612 179.480 176.870 -0.002 0.000 1.085 209 L CA 0.971 55.809 54.840 -0.002 0.000 0.755 209 L CB -0.422 41.637 42.059 -0.001 0.000 0.904 209 L HN 0.184 nan 8.230 nan 0.000 0.435 210 S N -0.243 115.455 115.700 -0.003 0.000 2.382 210 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 210 S C 2.166 176.764 174.600 -0.004 0.000 1.027 210 S CA 1.256 59.454 58.200 -0.004 0.000 0.991 210 S CB -0.056 63.142 63.200 -0.004 0.000 0.823 210 S HN 0.185 nan 8.310 nan 0.000 0.469 211 K N 1.270 121.667 120.400 -0.005 0.000 2.103 211 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 211 K C 2.179 178.776 176.600 -0.004 0.000 1.052 211 K CA 1.200 57.484 56.287 -0.005 0.000 0.945 211 K CB -0.892 31.605 32.500 -0.006 0.000 0.722 211 K HN 0.392 nan 8.250 nan 0.000 0.443 212 A N 1.772 124.590 122.820 -0.003 0.000 1.902 212 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 212 A C 2.089 179.672 177.584 -0.002 0.000 1.181 212 A CA 1.447 53.483 52.037 -0.002 0.000 0.623 212 A CB -0.303 18.697 19.000 0.000 0.000 0.818 212 A HN 0.162 nan 8.150 nan 0.000 0.443 213 K N -0.079 120.320 120.400 -0.002 0.000 2.032 213 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 213 K C 1.840 178.438 176.600 -0.003 0.000 1.048 213 K CA 1.685 57.971 56.287 -0.002 0.000 0.927 213 K CB -0.460 32.039 32.500 -0.002 0.000 0.712 213 K HN 0.695 nan 8.250 nan 0.000 0.441 214 E N 0.548 120.746 120.200 -0.004 0.000 2.130 214 E HA -0.176 4.173 4.350 -0.000 0.000 0.196 214 E C 1.774 178.370 176.600 -0.006 0.000 0.998 214 E CA 1.335 57.732 56.400 -0.005 0.000 0.806 214 E CB -0.171 29.525 29.700 -0.006 0.000 0.738 214 E HN 0.477 nan 8.360 nan 0.000 0.459 215 I N -4.517 116.050 120.570 -0.006 0.000 3.875 215 I HA 0.385 4.555 4.170 -0.000 0.000 0.329 215 I C 1.151 177.265 176.117 -0.006 0.000 1.295 215 I CA 0.443 61.739 61.300 -0.007 0.000 1.129 215 I CB 0.748 38.744 38.000 -0.007 0.000 1.008 215 I HN 0.098 nan 8.210 nan 0.000 0.413 216 G N 1.140 109.938 108.800 -0.004 0.000 2.485 216 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.181 216 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.181 216 G C 0.488 175.388 174.900 -0.000 0.000 0.999 216 G CA -0.255 44.843 45.100 -0.003 0.000 0.721 216 G HN 0.698 nan 8.290 nan 0.000 0.486 217 A N 1.010 123.830 122.820 0.001 0.000 2.545 217 A HA 0.452 4.772 4.320 -0.000 0.000 0.253 217 A C 1.220 178.805 177.584 0.003 0.000 1.074 217 A CA 1.078 53.117 52.037 0.003 0.000 0.760 217 A CB 0.152 19.154 19.000 0.002 0.000 1.005 217 A HN 0.267 nan 8.150 nan 0.000 0.506 218 D N 1.470 121.872 120.400 0.005 0.000 2.194 218 D HA 0.071 4.711 4.640 -0.000 0.000 0.204 218 D C 0.285 176.588 176.300 0.004 0.000 0.964 218 D CA 1.330 55.333 54.000 0.005 0.000 0.846 218 D CB 0.095 40.899 40.800 0.007 0.000 0.962 218 D HN 0.537 nan 8.370 nan 0.000 0.490 219 L N -0.078 121.148 121.223 0.005 0.000 2.424 219 L HA 0.421 4.761 4.340 -0.000 0.000 0.258 219 L C -0.804 176.068 176.870 0.004 0.000 0.995 219 L CA -1.040 53.802 54.840 0.004 0.000 0.821 219 L CB 2.938 45.000 42.059 0.005 0.000 1.383 219 L HN -0.257 nan 8.230 nan 0.000 0.410 220 V N 0.030 119.946 119.914 0.003 0.000 2.925 220 V HA 0.683 4.803 4.120 -0.000 0.000 0.311 220 V C -1.235 174.860 176.094 0.003 0.000 1.104 220 V CA -0.688 61.614 62.300 0.003 0.000 0.954 220 V CB 2.308 34.132 31.823 0.002 0.000 1.022 220 V HN 0.626 nan 8.190 nan 0.000 0.427 221 L N 2.959 124.184 121.223 0.003 0.000 2.406 221 L HA 0.553 4.893 4.340 -0.000 0.000 0.272 221 L C -0.376 176.495 176.870 0.003 0.000 0.980 221 L CA -0.368 54.474 54.840 0.003 0.000 0.831 221 L CB 1.986 44.048 42.059 0.004 0.000 1.253 221 L HN 0.946 nan 8.230 nan 0.000 0.406 222 Q N 3.946 123.747 119.800 0.002 0.000 2.295 222 Q HA 0.361 4.701 4.340 -0.000 0.000 0.259 222 Q C -0.861 175.140 176.000 0.002 0.000 0.976 222 Q CA -0.566 55.238 55.803 0.001 0.000 0.923 222 Q CB 1.062 29.800 28.738 0.000 0.000 1.185 222 Q HN 0.410 nan 8.270 nan 0.000 0.410 223 I N 3.587 124.158 120.570 0.003 0.000 2.353 223 I HA 0.130 4.300 4.170 -0.000 0.000 0.293 223 I C 0.814 176.932 176.117 0.002 0.000 0.992 223 I CA 0.133 61.435 61.300 0.003 0.000 1.268 223 I CB 0.875 38.878 38.000 0.005 0.000 1.387 223 I HN 0.867 nan 8.210 nan 0.000 0.478 224 S N 6.301 122.002 115.700 0.002 0.000 3.290 224 S HA 0.344 4.814 4.470 -0.000 0.000 0.176 224 S C 0.763 175.363 174.600 0.002 0.000 0.815 224 S CA -0.375 57.825 58.200 0.001 0.000 1.075 224 S CB 0.610 63.810 63.200 -0.000 0.000 0.879 224 S HN 0.558 nan 8.310 nan 0.000 0.795 225 K N 1.304 121.704 120.400 0.000 0.000 2.478 225 K HA 0.364 4.684 4.320 -0.000 0.000 0.205 225 K C -0.874 175.725 176.600 -0.001 0.000 1.033 225 K CA -0.064 56.223 56.287 0.000 0.000 1.091 225 K CB 0.576 33.075 32.500 -0.001 0.000 0.844 225 K HN 0.394 nan 8.250 nan 0.000 0.507 226 E N 1.548 121.747 120.200 -0.001 0.000 2.422 226 E HA -0.017 4.333 4.350 -0.000 0.000 0.260 226 E C 0.258 176.858 176.600 -0.001 0.000 1.108 226 E CA -0.034 56.364 56.400 -0.004 0.000 0.943 226 E CB 0.566 30.263 29.700 -0.004 0.000 0.961 226 E HN 0.154 nan 8.360 nan 0.000 0.443 227 S N 1.484 117.179 115.700 -0.009 0.000 2.645 227 S HA 0.220 4.689 4.470 -0.000 0.000 0.266 227 S C -1.850 172.755 174.600 0.009 0.000 1.258 227 S CA -1.181 57.016 58.200 -0.004 0.000 0.990 227 S CB 1.091 64.275 63.200 -0.026 0.000 0.967 227 S HN 0.205 nan 8.310 nan 0.000 0.556 228 P HA -0.087 nan 4.420 nan 0.000 0.216 228 P C 1.296 178.647 177.300 0.085 0.000 1.150 228 P CA 1.265 64.436 63.100 0.119 0.000 0.837 228 P CB -0.018 31.827 31.700 0.242 0.000 0.786 229 Q N -0.416 119.321 119.800 -0.104 0.000 2.119 229 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 229 Q C 2.074 177.998 176.000 -0.127 0.000 0.972 229 Q CA 1.399 57.028 55.803 -0.290 0.000 0.847 229 Q CB -0.678 27.790 28.738 -0.450 0.000 0.903 229 Q HN 0.390 nan 8.270 nan 0.000 0.433 230 E N -0.125 120.028 120.200 -0.079 0.000 2.106 230 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 230 E C 1.713 178.301 176.600 -0.020 0.000 0.984 230 E CA 0.704 57.076 56.400 -0.047 0.000 0.806 230 E CB 0.007 29.686 29.700 -0.035 0.000 0.750 230 E HN 0.268 nan 8.360 nan 0.000 0.458 231 I N 1.142 121.710 120.570 -0.002 0.000 2.179 231 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 231 I C 2.519 178.647 176.117 0.019 0.000 1.088 231 I CA 1.165 62.473 61.300 0.013 0.000 1.357 231 I CB -1.493 36.523 38.000 0.027 0.000 1.051 231 I HN 0.030 nan 8.210 nan 0.000 0.409 232 A N 0.812 123.652 122.820 0.033 0.000 1.908 232 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 232 A C 2.511 180.106 177.584 0.017 0.000 1.181 232 A CA 1.579 53.643 52.037 0.046 0.000 0.627 232 A CB -0.633 18.421 19.000 0.089 0.000 0.818 232 A HN 0.325 nan 8.150 nan 0.000 0.445 233 R N -0.445 120.050 120.500 -0.008 0.000 2.073 233 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 233 R C 2.285 178.582 176.300 -0.005 0.000 1.134 233 R CA 1.797 57.889 56.100 -0.013 0.000 0.952 233 R CB -0.280 30.001 30.300 -0.031 0.000 0.850 233 R HN 0.531 nan 8.270 nan 0.000 0.433 234 K N 0.017 120.415 120.400 -0.004 0.000 2.057 234 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 234 K C 2.084 178.686 176.600 0.004 0.000 1.049 234 K CA 1.336 57.622 56.287 -0.001 0.000 0.931 234 K CB -0.123 32.376 32.500 -0.001 0.000 0.714 234 K HN -0.004 nan 8.250 nan 0.000 0.440 235 V N 1.685 121.604 119.914 0.008 0.000 2.287 235 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 235 V C 2.350 178.449 176.094 0.009 0.000 1.053 235 V CA 2.115 64.422 62.300 0.010 0.000 1.027 235 V CB -0.437 31.395 31.823 0.015 0.000 0.646 235 V HN 0.427 nan 8.190 nan 0.000 0.447 236 E N 0.344 120.551 120.200 0.011 0.000 2.110 236 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 236 E C 2.240 178.844 176.600 0.006 0.000 0.988 236 E CA 1.342 57.748 56.400 0.010 0.000 0.804 236 E CB -0.483 29.226 29.700 0.014 0.000 0.745 236 E HN 0.560 nan 8.360 nan 0.000 0.458 237 G N 0.380 109.183 108.800 0.004 0.000 2.422 237 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 237 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 237 G C 1.453 176.355 174.900 0.002 0.000 1.146 237 G CA 0.840 45.941 45.100 0.002 0.000 0.769 237 G HN 0.305 nan 8.290 nan 0.000 0.547 238 Q N -0.412 119.390 119.800 0.003 0.000 2.083 238 Q HA 0.144 4.484 4.340 -0.000 0.000 0.198 238 Q C 2.573 178.576 176.000 0.005 0.000 0.969 238 Q CA 0.698 56.503 55.803 0.004 0.000 0.838 238 Q CB -0.151 28.589 28.738 0.004 0.000 0.900 238 Q HN 0.420 nan 8.270 nan 0.000 0.436 239 L N -0.996 120.230 121.223 0.006 0.000 2.341 239 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 239 L C 1.313 178.187 176.870 0.006 0.000 1.115 239 L CA 0.586 55.429 54.840 0.006 0.000 0.820 239 L CB -0.161 41.901 42.059 0.006 0.000 0.944 239 L HN 0.478 nan 8.230 nan 0.000 0.452 240 G N 0.174 108.978 108.800 0.005 0.000 2.148 240 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 240 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 240 G C 0.162 175.066 174.900 0.006 0.000 0.981 240 G CA 0.156 45.260 45.100 0.005 0.000 0.670 240 G HN 0.545 nan 8.290 nan 0.000 0.528 241 C N -3.158 116.146 119.300 0.006 0.000 3.211 241 C HA 0.749 5.208 4.460 -0.000 0.000 0.350 241 C C -0.286 174.707 174.990 0.005 0.000 1.413 241 C CA -1.578 57.444 59.018 0.006 0.000 1.203 241 C CB 1.105 28.848 27.740 0.005 0.000 1.506 241 C HN 0.444 nan 8.230 nan 0.000 0.448 242 K N 1.928 122.329 120.400 0.003 0.000 2.156 242 K HA 0.589 4.909 4.320 -0.000 0.000 0.271 242 K C -2.522 174.068 176.600 -0.018 0.000 0.995 242 K CA -1.201 55.087 56.287 0.002 0.000 0.890 242 K CB 1.417 33.924 32.500 0.011 0.000 1.073 242 K HN 0.586 nan 8.250 nan 0.000 0.454 243 P HA 0.056 nan 4.420 nan 0.000 0.271 243 P C -0.551 176.693 177.300 -0.095 0.000 1.220 243 P CA 0.069 63.139 63.100 -0.049 0.000 0.768 243 P CB 1.002 32.685 31.700 -0.029 0.000 0.848 244 E N 1.066 121.152 120.200 -0.190 0.000 2.204 244 E HA -0.009 4.340 4.350 -0.000 0.000 0.194 244 E C 0.289 176.744 176.600 -0.240 0.000 0.989 244 E CA 1.045 57.269 56.400 -0.293 0.000 0.824 244 E CB 0.002 29.299 29.700 -0.673 0.000 0.756 244 E HN 0.262 nan 8.360 nan 0.000 0.477 245 V N -0.047 119.757 119.914 -0.183 0.000 2.760 245 V HA 0.357 4.477 4.120 -0.000 0.000 0.309 245 V C -0.468 175.601 176.094 -0.042 0.000 1.077 245 V CA -0.905 61.342 62.300 -0.088 0.000 0.910 245 V CB 2.388 34.184 31.823 -0.044 0.000 1.008 245 V HN -0.150 nan 8.190 nan 0.000 0.424 246 T N 5.238 119.777 114.554 -0.025 0.000 2.841 246 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 246 T C -0.558 174.138 174.700 -0.006 0.000 0.991 246 T CA -0.179 61.914 62.100 -0.011 0.000 0.966 246 T CB 1.110 69.972 68.868 -0.009 0.000 0.962 246 T HN 0.433 nan 8.240 nan 0.000 0.438 247 I N 2.773 123.343 120.570 0.001 0.000 2.359 247 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 247 I C 0.255 176.376 176.117 0.006 0.000 1.018 247 I CA -0.781 60.522 61.300 0.005 0.000 1.173 247 I CB 1.248 39.254 38.000 0.011 0.000 1.326 247 I HN 0.371 nan 8.210 nan 0.000 0.462 248 E N 5.711 125.913 120.200 0.004 0.000 2.129 248 E HA 0.181 4.531 4.350 -0.000 0.000 0.283 248 E C -0.706 175.900 176.600 0.009 0.000 1.080 248 E CA -0.101 56.301 56.400 0.004 0.000 0.867 248 E CB 1.043 30.741 29.700 -0.003 0.000 1.056 248 E HN 0.646 nan 8.360 nan 0.000 0.404 249 C N 3.288 122.595 119.300 0.012 0.000 2.557 249 C HA 0.190 4.650 4.460 -0.000 0.000 0.281 249 C C 1.542 176.541 174.990 0.016 0.000 1.490 249 C CA 0.040 59.068 59.018 0.017 0.000 1.771 249 C CB -1.139 26.615 27.740 0.022 0.000 2.887 249 C HN 0.767 nan 8.230 nan 0.000 0.527 250 T N -4.263 110.297 114.554 0.011 0.000 3.010 250 T HA 0.356 4.706 4.350 -0.000 0.000 0.252 250 T C 1.650 176.354 174.700 0.006 0.000 0.963 250 T CA 1.264 63.370 62.100 0.010 0.000 0.952 250 T CB 0.081 68.954 68.868 0.009 0.000 1.182 250 T HN 0.923 nan 8.240 nan 0.000 0.495 251 G N 1.960 110.761 108.800 0.001 0.000 2.205 251 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.261 251 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.261 251 G C 0.377 175.273 174.900 -0.007 0.000 0.980 251 G CA 0.042 45.139 45.100 -0.005 0.000 0.632 251 G HN 1.389 nan 8.290 nan 0.000 0.533 252 A N 0.486 123.305 122.820 -0.003 0.000 2.454 252 A HA 0.621 4.941 4.320 -0.000 0.000 0.260 252 A C 1.197 178.777 177.584 -0.005 0.000 1.106 252 A CA 1.231 53.267 52.037 -0.003 0.000 0.780 252 A CB 0.366 19.367 19.000 0.002 0.000 1.044 252 A HN 0.662 nan 8.150 nan 0.000 0.498 253 E N 2.971 123.167 120.200 -0.007 0.000 2.097 253 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 253 E C 1.940 178.536 176.600 -0.007 0.000 1.000 253 E CA 1.709 58.103 56.400 -0.010 0.000 0.804 253 E CB -0.142 29.552 29.700 -0.009 0.000 0.740 253 E HN 0.833 nan 8.360 nan 0.000 0.454 254 A N 0.388 123.209 122.820 0.003 0.000 1.940 254 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 254 A C 2.332 179.924 177.584 0.014 0.000 1.176 254 A CA 1.894 53.940 52.037 0.014 0.000 0.631 254 A CB -0.763 18.246 19.000 0.016 0.000 0.814 254 A HN 0.350 nan 8.150 nan 0.000 0.446 255 S N -0.639 115.064 115.700 0.006 0.000 2.387 255 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 255 S C 1.881 176.477 174.600 -0.007 0.000 1.026 255 S CA 1.151 59.354 58.200 0.005 0.000 0.972 255 S CB -0.498 62.704 63.200 0.004 0.000 0.814 255 S HN 0.496 nan 8.310 nan 0.000 0.477 256 I N 1.407 121.965 120.570 -0.019 0.000 2.226 256 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 256 I C 2.715 178.787 176.117 -0.075 0.000 1.100 256 I CA 1.354 62.630 61.300 -0.039 0.000 1.374 256 I CB -0.439 37.538 38.000 -0.038 0.000 1.057 256 I HN 0.409 nan 8.210 nan 0.000 0.413 257 Q N 0.670 120.423 119.800 -0.080 0.000 2.084 257 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 257 Q C 2.487 178.394 176.000 -0.155 0.000 0.978 257 Q CA 1.700 57.401 55.803 -0.170 0.000 0.844 257 Q CB -0.341 28.359 28.738 -0.063 0.000 0.898 257 Q HN 0.584 nan 8.270 nan 0.000 0.426 258 A N 1.211 124.040 122.820 0.015 0.000 1.902 258 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 258 A C 2.334 179.943 177.584 0.041 0.000 1.181 258 A CA 1.658 53.753 52.037 0.097 0.000 0.623 258 A CB -1.238 17.803 19.000 0.068 0.000 0.818 258 A HN 0.484 nan 8.150 nan 0.000 0.443 259 G N -0.070 108.723 108.800 -0.011 0.000 2.422 259 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 259 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 259 G C 1.516 176.397 174.900 -0.032 0.000 1.146 259 G CA 1.122 46.213 45.100 -0.015 0.000 0.769 259 G HN 0.491 nan 8.290 nan 0.000 0.547 260 I N -0.780 119.721 120.570 -0.115 0.000 2.252 260 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 260 I C 2.448 178.548 176.117 -0.028 0.000 1.102 260 I CA 1.050 62.271 61.300 -0.131 0.000 1.385 260 I CB -0.251 37.576 38.000 -0.287 0.000 1.064 260 I HN 0.210 nan 8.210 nan 0.000 0.414 261 Y N 0.347 120.646 120.300 -0.001 0.000 2.293 261 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 261 Y C 2.622 178.545 175.900 0.040 0.000 1.137 261 Y CA 0.641 58.712 58.100 -0.049 0.000 1.202 261 Y CB -0.292 38.069 38.460 -0.166 0.000 0.990 261 Y HN 0.126 nan 8.280 nan 0.000 0.537 262 A N -0.370 122.548 122.820 0.164 0.000 1.930 262 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 262 A C 1.269 178.893 177.584 0.067 0.000 1.176 262 A CA 0.733 52.829 52.037 0.098 0.000 0.632 262 A CB -0.866 18.171 19.000 0.063 0.000 0.819 262 A HN 0.183 nan 8.150 nan 0.000 0.445 263 T N 1.345 115.930 114.554 0.053 0.000 2.888 263 T HA 0.236 4.586 4.350 -0.000 0.000 0.301 263 T C 0.398 175.110 174.700 0.020 0.000 1.001 263 T CA -0.253 61.858 62.100 0.019 0.000 1.147 263 T CB 0.394 69.263 68.868 0.001 0.000 0.931 263 T HN 0.469 nan 8.240 nan 0.000 0.541 264 R N 2.469 122.964 120.500 -0.010 0.000 2.698 264 R HA 0.072 4.412 4.340 -0.000 0.000 0.266 264 R C 0.116 176.405 176.300 -0.019 0.000 1.026 264 R CA -0.116 55.976 56.100 -0.013 0.000 1.102 264 R CB 0.278 30.556 30.300 -0.037 0.000 0.978 264 R HN 0.629 nan 8.270 nan 0.000 0.436 265 S N 1.677 117.367 115.700 -0.016 0.000 2.552 265 S HA 0.163 4.633 4.470 -0.000 0.000 0.289 265 S C 1.081 175.665 174.600 -0.027 0.000 1.304 265 S CA 0.693 58.876 58.200 -0.028 0.000 1.063 265 S CB 0.993 64.175 63.200 -0.030 0.000 0.848 265 S HN 0.910 nan 8.310 nan 0.000 0.499 266 G N 1.960 110.744 108.800 -0.027 0.000 2.184 266 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.264 266 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.264 266 G C 0.452 175.338 174.900 -0.024 0.000 0.975 266 G CA 0.099 45.187 45.100 -0.021 0.000 0.642 266 G HN 1.101 nan 8.290 nan 0.000 0.536 267 G N -1.247 107.532 108.800 -0.035 0.000 2.508 267 G HA2 0.613 4.573 3.960 -0.000 0.000 0.278 267 G HA3 0.613 4.573 3.960 -0.000 0.000 0.278 267 G C -0.260 174.619 174.900 -0.035 0.000 1.389 267 G CA 0.608 45.678 45.100 -0.050 0.000 1.050 267 G HN 0.729 nan 8.290 nan 0.000 0.522 268 T N -0.005 114.526 114.554 -0.039 0.000 2.881 268 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 268 T C -1.190 173.496 174.700 -0.024 0.000 1.000 268 T CA -0.294 61.792 62.100 -0.025 0.000 0.978 268 T CB 1.722 70.581 68.868 -0.014 0.000 0.997 268 T HN 0.434 nan 8.240 nan 0.000 0.443 269 L N 4.797 126.008 121.223 -0.021 0.000 2.276 269 L HA 0.676 5.016 4.340 -0.000 0.000 0.286 269 L C -0.964 175.896 176.870 -0.016 0.000 1.024 269 L CA -0.482 54.346 54.840 -0.019 0.000 0.826 269 L CB 0.794 42.838 42.059 -0.024 0.000 1.211 269 L HN 0.439 nan 8.230 nan 0.000 0.422 270 V N 6.604 126.510 119.914 -0.013 0.000 2.407 270 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 270 V C 0.239 176.331 176.094 -0.004 0.000 1.037 270 V CA -0.512 61.782 62.300 -0.010 0.000 0.900 270 V CB 1.294 33.110 31.823 -0.012 0.000 0.983 270 V HN 0.585 nan 8.190 nan 0.000 0.459 271 L N 5.544 126.766 121.223 -0.000 0.000 2.270 271 L HA 0.355 4.695 4.340 -0.000 0.000 0.286 271 L C 0.684 177.564 176.870 0.017 0.000 1.059 271 L CA -0.157 54.685 54.840 0.004 0.000 0.839 271 L CB 1.168 43.226 42.059 -0.001 0.000 1.221 271 L HN 0.498 nan 8.230 nan 0.000 0.431 272 V N 1.771 121.696 119.914 0.019 0.000 2.690 272 V HA 0.123 4.243 4.120 -0.000 0.000 0.240 272 V C 1.491 177.596 176.094 0.018 0.000 1.078 272 V CA 0.602 62.919 62.300 0.028 0.000 1.102 272 V CB 0.037 31.880 31.823 0.035 0.000 0.800 272 V HN 0.820 nan 8.190 nan 0.000 0.479 273 G N 1.473 110.280 108.800 0.012 0.000 2.432 273 G HA2 0.349 4.308 3.960 -0.000 0.000 0.239 273 G HA3 0.349 4.308 3.960 -0.000 0.000 0.239 273 G C -0.477 174.421 174.900 -0.004 0.000 1.291 273 G CA -0.090 45.013 45.100 0.005 0.000 0.863 273 G HN 0.122 nan 8.290 nan 0.000 0.560 274 L N 2.431 123.645 121.223 -0.015 0.000 2.275 274 L HA 0.548 4.887 4.340 -0.000 0.000 0.288 274 L C 0.961 177.813 176.870 -0.030 0.000 1.046 274 L CA 0.096 54.920 54.840 -0.027 0.000 0.805 274 L CB 0.735 42.764 42.059 -0.051 0.000 1.193 274 L HN 0.719 nan 8.230 nan 0.000 0.426 275 G N 2.147 110.931 108.800 -0.027 0.000 3.211 275 G HA2 0.487 4.447 3.960 -0.000 0.000 0.167 275 G HA3 0.487 4.447 3.960 -0.000 0.000 0.167 275 G C -0.245 174.636 174.900 -0.031 0.000 1.212 275 G CA -0.118 44.967 45.100 -0.027 0.000 0.928 275 G HN 0.568 nan 8.290 nan 0.000 0.607 276 S N -0.707 114.977 115.700 -0.027 0.000 2.624 276 S HA 0.224 4.694 4.470 -0.000 0.000 0.263 276 S C 0.912 175.497 174.600 -0.025 0.000 1.287 276 S CA 0.185 58.369 58.200 -0.027 0.000 0.990 276 S CB 1.614 64.801 63.200 -0.022 0.000 0.950 276 S HN 0.621 nan 8.310 nan 0.000 0.561 277 E N -0.128 120.057 120.200 -0.025 0.000 2.118 277 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 277 E C 0.130 176.716 176.600 -0.022 0.000 0.992 277 E CA 0.922 57.307 56.400 -0.025 0.000 0.804 277 E CB -0.062 29.623 29.700 -0.025 0.000 0.741 277 E HN 0.506 nan 8.360 nan 0.000 0.458 278 M N 0.374 119.962 119.600 -0.020 0.000 2.436 278 M HA 0.321 4.800 4.480 -0.000 0.000 0.331 278 M C -0.513 175.777 176.300 -0.017 0.000 1.135 278 M CA -0.129 55.160 55.300 -0.018 0.000 0.987 278 M CB 1.885 34.476 32.600 -0.015 0.000 1.687 278 M HN -0.246 nan 8.290 nan 0.000 0.445 279 T N 1.057 115.601 114.554 -0.017 0.000 2.952 279 T HA 0.453 4.803 4.350 -0.000 0.000 0.305 279 T C -0.479 174.211 174.700 -0.017 0.000 1.064 279 T CA -0.544 61.545 62.100 -0.017 0.000 1.008 279 T CB 1.801 70.656 68.868 -0.021 0.000 1.078 279 T HN 0.543 nan 8.240 nan 0.000 0.459 280 T N 3.118 117.663 114.554 -0.015 0.000 2.743 280 T HA 0.656 5.006 4.350 -0.000 0.000 0.292 280 T C 0.090 174.778 174.700 -0.020 0.000 0.972 280 T CA -0.541 61.551 62.100 -0.012 0.000 0.967 280 T CB 0.417 69.283 68.868 -0.004 0.000 0.926 280 T HN 0.650 nan 8.240 nan 0.000 0.459 281 V N 1.602 121.499 119.914 -0.029 0.000 3.159 281 V HA 0.780 4.900 4.120 -0.000 0.000 0.308 281 V C -2.691 173.370 176.094 -0.055 0.000 1.190 281 V CA -2.574 59.691 62.300 -0.057 0.000 1.037 281 V CB 2.042 33.821 31.823 -0.073 0.000 1.060 281 V HN 0.558 nan 8.190 nan 0.000 0.437 282 P HA 0.387 nan 4.420 nan 0.000 0.225 282 P C 0.886 178.169 177.300 -0.028 0.000 1.830 282 P CA -0.187 62.880 63.100 -0.056 0.000 1.051 282 P CB 0.595 32.220 31.700 -0.126 0.000 1.929 283 L N 0.795 122.008 121.223 -0.017 0.000 2.079 283 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 283 L C 2.270 179.147 176.870 0.011 0.000 1.081 283 L CA 1.011 55.845 54.840 -0.010 0.000 0.752 283 L CB -0.569 41.483 42.059 -0.011 0.000 0.896 283 L HN 0.228 nan 8.230 nan 0.000 0.433 284 L N -0.436 120.805 121.223 0.031 0.000 2.042 284 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 284 L C 2.501 179.400 176.870 0.048 0.000 1.076 284 L CA 1.959 56.822 54.840 0.037 0.000 0.749 284 L CB -0.679 41.410 42.059 0.050 0.000 0.893 284 L HN 0.231 nan 8.230 nan 0.000 0.432 285 H N -0.560 118.511 119.070 0.002 0.000 2.321 285 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 285 H C 2.095 177.417 175.328 -0.009 0.000 1.087 285 H CA 2.001 58.062 56.048 0.021 0.000 1.319 285 H CB -0.127 29.663 29.762 0.047 0.000 1.379 285 H HN 0.454 nan 8.280 nan 0.000 0.501 286 A N 0.687 123.524 122.820 0.027 0.000 1.902 286 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 286 A C 2.595 180.147 177.584 -0.054 0.000 1.181 286 A CA 1.712 53.735 52.037 -0.025 0.000 0.623 286 A CB -1.336 17.654 19.000 -0.017 0.000 0.818 286 A HN 0.613 nan 8.150 nan 0.000 0.443 287 A N -0.021 122.776 122.820 -0.038 0.000 1.858 287 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 287 A C 2.106 179.659 177.584 -0.051 0.000 1.190 287 A CA 1.556 53.572 52.037 -0.035 0.000 0.617 287 A CB -0.659 18.328 19.000 -0.020 0.000 0.827 287 A HN 0.479 nan 8.150 nan 0.000 0.443 288 I N -1.021 119.508 120.570 -0.068 0.000 2.423 288 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 288 I C 2.026 178.085 176.117 -0.096 0.000 1.151 288 I CA 1.166 62.420 61.300 -0.077 0.000 1.421 288 I CB -0.141 37.808 38.000 -0.085 0.000 1.079 288 I HN 0.297 nan 8.210 nan 0.000 0.431 289 R N 0.417 120.839 120.500 -0.130 0.000 2.468 289 R HA 0.154 4.494 4.340 -0.000 0.000 0.280 289 R C -0.249 176.009 176.300 -0.069 0.000 0.963 289 R CA -0.055 55.978 56.100 -0.112 0.000 1.083 289 R CB 0.302 30.502 30.300 -0.167 0.000 1.200 289 R HN 0.236 nan 8.270 nan 0.000 0.541 290 E N 0.740 120.906 120.200 -0.057 0.000 2.269 290 E HA -0.170 4.180 4.350 -0.000 0.000 0.223 290 E C -0.891 175.689 176.600 -0.032 0.000 1.244 290 E CA 0.304 56.682 56.400 -0.037 0.000 0.713 290 E CB -1.019 28.665 29.700 -0.027 0.000 1.178 290 E HN 0.039 nan 8.360 nan 0.000 0.370 291 V N 2.131 122.023 119.914 -0.036 0.000 2.353 291 V HA 0.058 4.178 4.120 -0.000 0.000 0.264 291 V C 0.572 176.652 176.094 -0.023 0.000 1.049 291 V CA -0.287 61.997 62.300 -0.026 0.000 0.896 291 V CB 1.107 32.919 31.823 -0.018 0.000 1.025 291 V HN 0.169 nan 8.190 nan 0.000 0.475 292 D N 4.733 125.122 120.400 -0.019 0.000 2.372 292 D HA 0.345 4.985 4.640 -0.000 0.000 0.243 292 D C -0.055 176.235 176.300 -0.017 0.000 1.121 292 D CA 0.229 54.220 54.000 -0.015 0.000 0.898 292 D CB 1.645 42.439 40.800 -0.011 0.000 1.202 292 D HN 0.342 nan 8.370 nan 0.000 0.428 293 I N 2.103 122.664 120.570 -0.016 0.000 2.390 293 I HA 0.181 4.351 4.170 -0.000 0.000 0.283 293 I C 0.067 176.177 176.117 -0.011 0.000 1.016 293 I CA -0.537 60.753 61.300 -0.017 0.000 1.151 293 I CB 0.796 38.783 38.000 -0.021 0.000 1.293 293 I HN -0.085 nan 8.210 nan 0.000 0.458 294 K N 4.697 125.090 120.400 -0.011 0.000 2.323 294 K HA 0.594 4.913 4.320 -0.000 0.000 0.259 294 K C 0.140 176.738 176.600 -0.003 0.000 0.947 294 K CA -0.591 55.691 56.287 -0.007 0.000 0.819 294 K CB 2.587 35.078 32.500 -0.014 0.000 1.109 294 K HN 0.661 nan 8.250 nan 0.000 0.429 295 G N 1.007 109.813 108.800 0.009 0.000 2.528 295 G HA2 0.483 4.443 3.960 -0.000 0.000 0.289 295 G HA3 0.483 4.443 3.960 -0.000 0.000 0.289 295 G C -0.918 174.013 174.900 0.051 0.000 1.192 295 G CA -0.445 44.670 45.100 0.025 0.000 0.921 295 G HN 0.321 nan 8.290 nan 0.000 0.512 296 V N 0.338 120.304 119.914 0.085 0.000 2.638 296 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 296 V C -1.448 174.765 176.094 0.199 0.000 1.052 296 V CA -0.587 61.806 62.300 0.155 0.000 0.885 296 V CB 1.782 33.685 31.823 0.134 0.000 0.999 296 V HN 0.629 nan 8.190 nan 0.000 0.424 297 F N 6.802 126.768 119.950 0.026 0.000 2.443 297 F HA 0.645 5.172 4.527 -0.000 0.000 0.369 297 F C 0.817 176.463 175.800 -0.258 0.000 1.090 297 F CA -0.752 57.174 58.000 -0.123 0.000 1.129 297 F CB -0.117 38.802 39.000 -0.135 0.000 1.367 297 F HN 0.692 nan 8.300 nan 0.000 0.465 298 R N 1.825 121.915 120.500 -0.682 0.000 3.987 298 R HA -0.312 4.028 4.340 -0.000 0.000 0.298 298 R C -1.158 174.662 176.300 -0.801 0.000 0.268 298 R CA 2.300 57.799 56.100 -1.002 0.000 1.023 298 R CB -1.440 27.921 30.300 -1.565 0.000 0.974 298 R HN 0.718 nan 8.270 nan 0.000 0.570 299 Y N -2.008 118.053 120.300 -0.398 0.000 2.810 299 Y HA 0.556 5.106 4.550 -0.000 0.000 0.355 299 Y C -1.125 174.516 175.900 -0.433 0.000 1.211 299 Y CA -1.399 56.319 58.100 -0.637 0.000 1.112 299 Y CB 0.763 39.174 38.460 -0.081 0.000 1.383 299 Y HN 0.954 nan 8.280 nan 0.000 0.458 300 C N -0.004 119.215 119.300 -0.135 0.000 3.006 300 C HA 0.678 5.138 4.460 -0.000 0.000 0.359 300 C C -0.765 174.308 174.990 0.138 0.000 1.103 300 C CA -0.961 57.937 59.018 -0.199 0.000 1.286 300 C CB 1.163 28.455 27.740 -0.746 0.000 1.694 300 C HN 1.138 nan 8.230 nan 0.000 0.511 301 N N 1.436 120.365 118.700 0.381 0.000 2.738 301 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 301 N C 0.707 176.364 175.510 0.244 0.000 1.047 301 N CA 1.495 54.751 53.050 0.344 0.000 0.707 301 N CB -1.310 37.331 38.487 0.257 0.000 0.937 301 N HN 1.224 nan 8.380 nan 0.000 0.545 302 T N -6.007 108.714 114.554 0.277 0.000 2.959 302 T HA 0.087 4.437 4.350 -0.000 0.000 0.254 302 T C 1.458 176.120 174.700 -0.063 0.000 1.003 302 T CA -0.353 61.802 62.100 0.092 0.000 0.950 302 T CB -0.006 68.869 68.868 0.011 0.000 1.090 302 T HN 0.359 nan 8.240 nan 0.000 0.503 303 W N 2.255 123.386 121.300 -0.281 0.000 2.354 303 W HA 0.040 4.700 4.660 -0.000 0.000 0.315 303 W C -1.186 175.072 176.519 -0.435 0.000 1.206 303 W CA 1.234 58.270 57.345 -0.516 0.000 1.290 303 W CB -1.255 27.506 29.460 -1.165 0.000 1.152 303 W HN 0.308 nan 8.180 nan 0.000 0.489 304 P HA -0.162 nan 4.420 nan 0.000 0.215 304 P C 1.816 179.086 177.300 -0.050 0.000 1.153 304 P CA 1.603 64.673 63.100 -0.050 0.000 0.853 304 P CB -0.218 31.510 31.700 0.048 0.000 0.788 305 V N 0.102 119.985 119.914 -0.052 0.000 2.295 305 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 305 V C 2.439 178.471 176.094 -0.103 0.000 1.049 305 V CA 2.285 64.553 62.300 -0.054 0.000 1.024 305 V CB -1.652 30.152 31.823 -0.031 0.000 0.648 305 V HN 0.092 nan 8.190 nan 0.000 0.447 306 A N -0.093 122.617 122.820 -0.183 0.000 1.883 306 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 306 A C 2.170 179.644 177.584 -0.182 0.000 1.186 306 A CA 2.107 54.002 52.037 -0.237 0.000 0.624 306 A CB -0.609 18.130 19.000 -0.435 0.000 0.822 306 A HN 0.508 nan 8.150 nan 0.000 0.444 307 I N -0.241 120.228 120.570 -0.168 0.000 2.264 307 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 307 I C 2.631 178.708 176.117 -0.066 0.000 1.111 307 I CA 1.490 62.731 61.300 -0.099 0.000 1.382 307 I CB -0.262 37.712 38.000 -0.043 0.000 1.060 307 I HN 0.241 nan 8.210 nan 0.000 0.418 308 S N 0.410 116.077 115.700 -0.055 0.000 2.383 308 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 308 S C 2.000 176.573 174.600 -0.045 0.000 1.026 308 S CA 1.317 59.495 58.200 -0.037 0.000 0.981 308 S CB -0.168 63.017 63.200 -0.024 0.000 0.818 308 S HN 0.335 nan 8.310 nan 0.000 0.472 309 M N 0.720 120.284 119.600 -0.060 0.000 2.086 309 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 309 M C 1.926 178.190 176.300 -0.059 0.000 1.067 309 M CA 1.425 56.690 55.300 -0.059 0.000 1.116 309 M CB -0.541 32.015 32.600 -0.074 0.000 1.348 309 M HN 0.247 nan 8.290 nan 0.000 0.407 310 L N -0.509 120.671 121.223 -0.072 0.000 2.072 310 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 310 L C 2.801 179.638 176.870 -0.055 0.000 1.079 310 L CA 0.996 55.795 54.840 -0.068 0.000 0.752 310 L CB -0.829 41.180 42.059 -0.084 0.000 0.906 310 L HN 0.281 nan 8.230 nan 0.000 0.436 311 A N -0.042 122.748 122.820 -0.051 0.000 1.969 311 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 311 A C 2.352 179.916 177.584 -0.035 0.000 1.169 311 A CA 1.768 53.780 52.037 -0.042 0.000 0.635 311 A CB -0.494 18.485 19.000 -0.035 0.000 0.810 311 A HN 0.502 nan 8.150 nan 0.000 0.445 312 S N -1.703 113.977 115.700 -0.033 0.000 2.575 312 S HA 0.149 4.619 4.470 -0.000 0.000 0.215 312 S C 0.447 175.030 174.600 -0.028 0.000 0.966 312 S CA 0.371 58.555 58.200 -0.027 0.000 0.911 312 S CB 0.041 63.227 63.200 -0.024 0.000 0.780 312 S HN 0.377 nan 8.310 nan 0.000 0.514 313 K N 0.617 120.997 120.400 -0.033 0.000 3.069 313 K HA -0.129 4.191 4.320 -0.000 0.000 0.267 313 K C 0.554 177.137 176.600 -0.029 0.000 1.082 313 K CA 0.854 57.122 56.287 -0.031 0.000 0.782 313 K CB -2.836 29.648 32.500 -0.026 0.000 1.230 313 K HN 0.512 nan 8.250 nan 0.000 0.488 314 S N -0.599 115.082 115.700 -0.032 0.000 2.496 314 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 314 S C 0.870 175.451 174.600 -0.031 0.000 0.996 314 S CA 0.558 58.740 58.200 -0.030 0.000 0.927 314 S CB 0.577 63.759 63.200 -0.031 0.000 0.774 314 S HN 0.319 nan 8.310 nan 0.000 0.524 315 V N 1.530 121.422 119.914 -0.037 0.000 3.049 315 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 315 V C -2.026 174.045 176.094 -0.038 0.000 1.148 315 V CA -1.057 61.221 62.300 -0.037 0.000 0.990 315 V CB 2.433 34.228 31.823 -0.046 0.000 1.039 315 V HN 0.156 nan 8.190 nan 0.000 0.430 316 N N 3.228 121.909 118.700 -0.032 0.000 2.573 316 N HA 0.347 5.086 4.740 -0.000 0.000 0.262 316 N C 0.125 175.618 175.510 -0.029 0.000 1.029 316 N CA 0.085 53.117 53.050 -0.030 0.000 0.882 316 N CB 1.753 40.225 38.487 -0.024 0.000 1.204 316 N HN 0.614 nan 8.380 nan 0.000 0.519 317 V N 1.198 121.092 119.914 -0.034 0.000 3.506 317 V HA 0.184 4.304 4.120 -0.000 0.000 0.263 317 V C 1.668 177.751 176.094 -0.019 0.000 1.203 317 V CA 0.561 62.843 62.300 -0.030 0.000 1.133 317 V CB -0.458 31.338 31.823 -0.044 0.000 0.802 317 V HN 0.411 nan 8.190 nan 0.000 0.459 318 K N 1.287 121.677 120.400 -0.018 0.000 2.113 318 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 318 K C -0.189 176.406 176.600 -0.008 0.000 1.047 318 K CA 2.127 58.408 56.287 -0.010 0.000 0.928 318 K CB -1.504 30.989 32.500 -0.012 0.000 0.716 318 K HN 0.465 nan 8.250 nan 0.000 0.446 319 P HA -0.133 nan 4.420 nan 0.000 0.223 319 P C 0.872 178.170 177.300 -0.003 0.000 1.144 319 P CA 1.017 64.112 63.100 -0.009 0.000 0.783 319 P CB 0.028 31.722 31.700 -0.010 0.000 0.771 320 L N -2.000 119.223 121.223 -0.000 0.000 2.291 320 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 320 L C 0.658 177.540 176.870 0.019 0.000 1.120 320 L CA 0.396 55.241 54.840 0.008 0.000 0.799 320 L CB -0.541 41.522 42.059 0.007 0.000 0.925 320 L HN -0.208 nan 8.230 nan 0.000 0.446 321 V N 0.934 120.860 119.914 0.019 0.000 2.439 321 V HA 0.002 4.122 4.120 -0.000 0.000 0.271 321 V C 1.331 177.441 176.094 0.026 0.000 1.040 321 V CA 0.631 62.951 62.300 0.033 0.000 1.002 321 V CB 0.839 32.679 31.823 0.029 0.000 1.000 321 V HN 0.395 nan 8.190 nan 0.000 0.477 322 T N 0.179 114.765 114.554 0.054 0.000 3.001 322 T HA 0.227 4.577 4.350 -0.000 0.000 0.251 322 T C 0.408 175.148 174.700 0.068 0.000 1.040 322 T CA 0.136 62.264 62.100 0.046 0.000 0.985 322 T CB 0.171 69.077 68.868 0.062 0.000 1.011 322 T HN 0.619 nan 8.240 nan 0.000 0.509 323 H N 1.160 120.246 119.070 0.026 0.000 3.094 323 H HA 0.467 5.022 4.556 -0.000 0.000 0.335 323 H C -1.455 173.883 175.328 0.015 0.000 1.254 323 H CA -0.742 55.298 56.048 -0.013 0.000 1.240 323 H CB 2.230 32.038 29.762 0.078 0.000 1.936 323 H HN 0.443 nan 8.280 nan 0.000 0.536 324 R N 2.457 123.013 120.500 0.093 0.000 2.564 324 R HA 0.622 4.962 4.340 -0.000 0.000 0.284 324 R C -1.838 174.445 176.300 -0.029 0.000 1.031 324 R CA -0.693 55.474 56.100 0.112 0.000 0.904 324 R CB 1.524 31.846 30.300 0.035 0.000 1.199 324 R HN 0.056 nan 8.270 nan 0.000 0.443 325 F N 1.795 121.801 119.950 0.094 0.000 2.577 325 F HA 0.608 5.135 4.527 -0.000 0.000 0.318 325 F C -2.181 173.622 175.800 0.004 0.000 1.065 325 F CA -2.667 55.366 58.000 0.054 0.000 0.929 325 F CB 2.131 41.150 39.000 0.032 0.000 1.237 325 F HN 0.406 nan 8.300 nan 0.000 0.468 326 P HA 0.073 nan 4.420 nan 0.000 0.276 326 P C 0.789 178.122 177.300 0.054 0.000 1.244 326 P CA -0.308 62.828 63.100 0.061 0.000 0.801 326 P CB 1.344 33.062 31.700 0.030 0.000 1.006 327 L N 2.469 123.685 121.223 -0.011 0.000 2.051 327 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 327 L C 1.984 178.832 176.870 -0.036 0.000 1.076 327 L CA 2.172 56.992 54.840 -0.034 0.000 0.758 327 L CB -1.541 40.477 42.059 -0.069 0.000 0.890 327 L HN 0.303 nan 8.230 nan 0.000 0.433 328 E N -0.246 119.939 120.200 -0.024 0.000 2.267 328 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 328 E C 1.305 177.890 176.600 -0.025 0.000 0.998 328 E CA 1.131 57.515 56.400 -0.026 0.000 0.830 328 E CB -0.154 29.539 29.700 -0.012 0.000 0.751 328 E HN 0.487 nan 8.360 nan 0.000 0.491 329 K N -0.122 120.281 120.400 0.007 0.000 2.570 329 K HA 0.316 4.636 4.320 -0.000 0.000 0.210 329 K C 1.190 177.710 176.600 -0.132 0.000 1.048 329 K CA 0.177 56.464 56.287 -0.000 0.000 1.167 329 K CB 0.775 33.377 32.500 0.169 0.000 0.892 329 K HN 0.048 nan 8.250 nan 0.000 0.480 330 A N 1.195 123.931 122.820 -0.141 0.000 1.917 330 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 330 A C 2.004 179.418 177.584 -0.282 0.000 1.182 330 A CA 1.350 53.275 52.037 -0.187 0.000 0.633 330 A CB -0.301 18.566 19.000 -0.222 0.000 0.819 330 A HN 0.376 nan 8.150 nan 0.000 0.448 331 L N -0.214 120.818 121.223 -0.318 0.000 2.012 331 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 331 L C 2.090 178.808 176.870 -0.253 0.000 1.073 331 L CA 2.694 57.327 54.840 -0.345 0.000 0.748 331 L CB -0.761 41.159 42.059 -0.233 0.000 0.891 331 L HN 0.387 nan 8.230 nan 0.000 0.431 332 E N -0.117 119.938 120.200 -0.241 0.000 2.110 332 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 332 E C 2.214 178.486 176.600 -0.547 0.000 0.988 332 E CA 1.387 57.635 56.400 -0.253 0.000 0.804 332 E CB -0.500 29.126 29.700 -0.123 0.000 0.745 332 E HN 0.639 nan 8.360 nan 0.000 0.458 333 A N -0.224 122.057 122.820 -0.898 0.000 1.898 333 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 333 A C 1.830 179.208 177.584 -0.344 0.000 1.181 333 A CA 1.051 52.432 52.037 -1.094 0.000 0.620 333 A CB -0.646 17.833 19.000 -0.868 0.000 0.819 333 A HN 0.231 nan 8.150 nan 0.000 0.442 334 F N 0.494 120.181 119.950 -0.438 0.000 2.259 334 F HA -0.039 4.487 4.527 -0.000 0.000 0.298 334 F C 2.427 178.202 175.800 -0.041 0.000 1.088 334 F CA 1.215 59.019 58.000 -0.327 0.000 1.358 334 F CB -0.101 38.389 39.000 -0.849 0.000 1.040 334 F HN 0.237 nan 8.300 nan 0.000 0.505 335 E N -0.518 119.737 120.200 0.091 0.000 2.107 335 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 335 E C 2.201 178.881 176.600 0.134 0.000 0.982 335 E CA 1.558 58.069 56.400 0.184 0.000 0.809 335 E CB -0.746 29.015 29.700 0.101 0.000 0.756 335 E HN 0.297 nan 8.360 nan 0.000 0.459 336 T N 1.243 115.818 114.554 0.035 0.000 2.821 336 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 336 T C 1.573 176.319 174.700 0.078 0.000 1.046 336 T CA 0.801 62.925 62.100 0.040 0.000 1.139 336 T CB -0.368 68.501 68.868 0.001 0.000 0.871 336 T HN 0.154 nan 8.240 nan 0.000 0.454 337 F N 1.863 121.788 119.950 -0.043 0.000 2.102 337 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 337 F C 2.303 178.124 175.800 0.036 0.000 1.105 337 F CA 1.322 59.303 58.000 -0.032 0.000 1.239 337 F CB -0.072 38.848 39.000 -0.132 0.000 0.991 337 F HN -0.069 nan 8.300 nan 0.000 0.474 338 K N 0.203 120.828 120.400 0.375 0.000 2.281 338 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 338 K C 1.634 178.292 176.600 0.096 0.000 1.046 338 K CA 0.899 57.355 56.287 0.282 0.000 0.938 338 K CB 0.037 32.725 32.500 0.313 0.000 0.737 338 K HN 0.085 nan 8.250 nan 0.000 0.458 339 K N -0.526 119.906 120.400 0.052 0.000 2.504 339 K HA 0.001 4.321 4.320 -0.000 0.000 0.195 339 K C 1.007 177.581 176.600 -0.043 0.000 1.036 339 K CA 0.872 57.167 56.287 0.014 0.000 0.984 339 K CB -0.192 32.324 32.500 0.027 0.000 0.788 339 K HN 0.380 nan 8.250 nan 0.000 0.488 340 G N 2.148 110.869 108.800 -0.131 0.000 2.361 340 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.294 340 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.294 340 G C 0.612 175.435 174.900 -0.128 0.000 1.004 340 G CA 0.676 45.657 45.100 -0.198 0.000 0.870 340 G HN 0.350 nan 8.290 nan 0.000 0.510 341 L N -0.383 120.787 121.223 -0.089 0.000 2.513 341 L HA 0.533 4.873 4.340 -0.000 0.000 0.222 341 L C 1.800 178.649 176.870 -0.035 0.000 1.096 341 L CA 1.709 56.524 54.840 -0.042 0.000 0.857 341 L CB -0.202 41.855 42.059 -0.003 0.000 1.026 341 L HN 0.303 nan 8.230 nan 0.000 0.469 342 G N -1.741 107.024 108.800 -0.057 0.000 2.782 342 G HA2 0.404 4.364 3.960 -0.000 0.000 0.201 342 G HA3 0.404 4.364 3.960 -0.000 0.000 0.201 342 G C -0.056 174.807 174.900 -0.061 0.000 1.374 342 G CA 0.212 45.298 45.100 -0.023 0.000 1.039 342 G HN 0.051 nan 8.290 nan 0.000 0.576 343 L N -2.658 118.550 121.223 -0.025 0.000 2.692 343 L HA 0.539 4.879 4.340 -0.000 0.000 0.175 343 L C -0.293 176.591 176.870 0.024 0.000 1.112 343 L CA 0.551 55.379 54.840 -0.021 0.000 0.908 343 L CB 0.304 42.363 42.059 -0.000 0.000 1.672 343 L HN 0.396 nan 8.230 nan 0.000 0.500 344 K N 0.659 121.094 120.400 0.059 0.000 2.463 344 K HA 0.592 4.912 4.320 -0.000 0.000 0.255 344 K C -1.488 175.186 176.600 0.124 0.000 0.942 344 K CA -0.307 56.036 56.287 0.093 0.000 0.814 344 K CB 0.992 33.531 32.500 0.065 0.000 1.122 344 K HN 0.146 nan 8.250 nan 0.000 0.425 345 I N 5.047 125.711 120.570 0.157 0.000 2.354 345 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 345 I C -0.211 175.995 176.117 0.148 0.000 0.989 345 I CA -0.795 60.625 61.300 0.200 0.000 1.188 345 I CB 1.429 39.559 38.000 0.217 0.000 1.342 345 I HN 0.373 nan 8.210 nan 0.000 0.457 346 M N 7.114 126.821 119.600 0.177 0.000 2.238 346 M HA 0.468 4.948 4.480 -0.000 0.000 0.350 346 M C -0.635 175.761 176.300 0.159 0.000 1.138 346 M CA -0.511 54.867 55.300 0.129 0.000 1.040 346 M CB 1.648 34.312 32.600 0.107 0.000 1.639 346 M HN 0.399 nan 8.290 nan 0.000 0.451 347 L N 4.435 125.714 121.223 0.093 0.000 2.296 347 L HA 0.398 4.738 4.340 -0.000 0.000 0.286 347 L C 0.084 176.961 176.870 0.011 0.000 1.023 347 L CA -0.829 54.058 54.840 0.078 0.000 0.812 347 L CB 1.101 43.185 42.059 0.042 0.000 1.223 347 L HN 0.444 nan 8.230 nan 0.000 0.421 348 K N 2.893 123.285 120.400 -0.013 0.000 2.292 348 K HA 0.251 4.571 4.320 -0.000 0.000 0.270 348 K C 0.117 176.617 176.600 -0.167 0.000 1.062 348 K CA -0.323 55.887 56.287 -0.128 0.000 0.916 348 K CB 1.408 33.832 32.500 -0.126 0.000 1.166 348 K HN 0.661 nan 8.250 nan 0.000 0.458 349 C N 0.430 119.597 119.300 -0.222 0.000 2.673 349 C HA 0.064 4.524 4.460 -0.000 0.000 0.264 349 C C 0.811 175.644 174.990 -0.260 0.000 1.304 349 C CA -0.161 58.731 59.018 -0.210 0.000 1.727 349 C CB -0.319 27.304 27.740 -0.196 0.000 1.932 349 C HN 0.653 nan 8.230 nan 0.000 0.563 350 D N 1.097 121.284 120.400 -0.354 0.000 2.396 350 D HA 0.216 4.856 4.640 -0.000 0.000 0.225 350 D C -1.780 174.375 176.300 -0.241 0.000 1.121 350 D CA -1.874 51.933 54.000 -0.322 0.000 0.853 350 D CB 1.341 41.897 40.800 -0.405 0.000 1.043 350 D HN 0.050 nan 8.370 nan 0.000 0.500 351 P HA -0.128 nan 4.420 nan 0.000 0.219 351 P C 1.240 178.493 177.300 -0.078 0.000 1.146 351 P CA 0.911 63.952 63.100 -0.098 0.000 0.808 351 P CB 0.233 31.897 31.700 -0.061 0.000 0.779 352 S N -2.402 113.254 115.700 -0.074 0.000 2.522 352 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 352 S C 0.551 175.133 174.600 -0.031 0.000 0.986 352 S CA 0.473 58.651 58.200 -0.035 0.000 0.929 352 S CB -0.515 62.679 63.200 -0.010 0.000 0.769 352 S HN 0.027 nan 8.310 nan 0.000 0.529 353 D N -0.038 120.312 120.400 -0.084 0.000 2.365 353 D HA 0.236 4.875 4.640 -0.000 0.000 0.235 353 D C -0.187 176.009 176.300 -0.173 0.000 1.368 353 D CA -0.240 53.734 54.000 -0.043 0.000 1.001 353 D CB 1.113 41.967 40.800 0.091 0.000 1.364 353 D HN -0.095 nan 8.370 nan 0.000 0.577 354 Q N 1.774 121.519 119.800 -0.092 0.000 2.247 354 Q HA 0.226 4.566 4.340 -0.000 0.000 0.204 354 Q C -0.212 175.783 176.000 -0.009 0.000 0.872 354 Q CA -0.022 55.717 55.803 -0.107 0.000 0.951 354 Q CB 0.115 28.811 28.738 -0.070 0.000 1.099 354 Q HN 0.528 nan 8.270 nan 0.000 0.501 355 N N 1.458 120.204 118.700 0.076 0.000 2.424 355 N HA 0.153 4.893 4.740 -0.000 0.000 0.257 355 N C -2.461 173.176 175.510 0.212 0.000 1.250 355 N CA -1.286 51.837 53.050 0.121 0.000 0.946 355 N CB 0.411 38.973 38.487 0.124 0.000 1.175 355 N HN -0.091 nan 8.380 nan 0.000 0.477 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.195 63.100 0.158 0.000 0.800 356 P CB 0.000 31.748 31.700 0.080 0.000 0.726