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 2a45_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.140 176.117 0.039 0.000 1.063 16 I CA 0.000 61.324 61.300 0.040 0.000 1.566 16 I CB 0.000 38.002 38.000 0.004 0.000 1.214 17 V N 4.825 124.769 119.914 0.051 0.000 2.583 17 V HA 0.424 4.541 4.120 -0.004 0.000 0.287 17 V C 0.590 176.704 176.094 0.034 0.000 1.051 17 V CA -0.573 61.754 62.300 0.044 0.000 1.010 17 V CB 0.818 32.675 31.823 0.056 0.000 0.988 17 V HN 0.819 nan 8.190 nan 0.000 0.478 18 E N 1.737 121.949 120.200 0.020 0.000 2.230 18 E HA -0.187 4.160 4.350 -0.004 0.000 0.206 18 E C 0.506 177.110 176.600 0.007 0.000 1.309 18 E CA 1.007 57.412 56.400 0.008 0.000 0.697 18 E CB -1.219 28.485 29.700 0.007 0.000 1.146 18 E HN 1.093 nan 8.360 nan 0.000 0.363 19 G N -0.382 108.419 108.800 0.002 0.000 3.175 19 G HA2 0.758 4.715 3.960 -0.004 0.000 0.153 19 G HA3 0.758 4.715 3.960 -0.004 0.000 0.153 19 G C -0.552 174.341 174.900 -0.013 0.000 1.216 19 G CA 0.265 45.360 45.100 -0.008 0.000 0.943 19 G HN 0.345 nan 8.290 nan 0.000 0.611 20 S N -0.577 115.108 115.700 -0.025 0.000 2.542 20 S HA 0.331 4.798 4.470 -0.004 0.000 0.276 20 S C -2.081 172.496 174.600 -0.039 0.000 1.148 20 S CA -0.847 57.339 58.200 -0.022 0.000 0.886 20 S CB 1.815 65.007 63.200 -0.014 0.000 1.109 20 S HN 0.394 nan 8.310 nan 0.000 0.458 21 D N 2.566 122.948 120.400 -0.029 0.000 2.426 21 D HA 0.410 5.047 4.640 -0.004 0.000 0.271 21 D C 0.904 177.181 176.300 -0.039 0.000 1.376 21 D CA 0.480 54.455 54.000 -0.042 0.000 1.149 21 D CB -0.426 40.369 40.800 -0.008 0.000 1.118 21 D HN 0.833 nan 8.370 nan 0.000 0.529 22 A N 2.730 125.501 122.820 -0.081 0.000 2.577 22 A HA -0.016 4.302 4.320 -0.004 0.000 0.233 22 A C 0.858 178.472 177.584 0.050 0.000 1.076 22 A CA 0.150 52.156 52.037 -0.052 0.000 0.767 22 A CB 0.315 19.244 19.000 -0.118 0.000 1.017 22 A HN 0.507 nan 8.150 nan 0.000 0.511 23 E N -0.199 120.036 120.200 0.059 0.000 2.359 23 E HA 0.432 4.779 4.350 -0.004 0.000 0.255 23 E C -0.345 176.328 176.600 0.123 0.000 1.191 23 E CA -0.531 55.927 56.400 0.096 0.000 0.952 23 E CB 0.521 30.236 29.700 0.026 0.000 1.152 23 E HN 0.580 nan 8.360 nan 0.000 0.496 24 I N 0.554 121.131 120.570 0.012 0.000 2.638 24 I HA 0.135 4.303 4.170 -0.004 0.000 0.286 24 I C 1.412 177.488 176.117 -0.068 0.000 1.088 24 I CA 0.356 61.617 61.300 -0.065 0.000 1.397 24 I CB 0.320 38.238 38.000 -0.137 0.000 1.414 24 I HN 0.858 nan 8.210 nan 0.000 0.566 25 G N 5.101 113.862 108.800 -0.066 0.000 2.284 25 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.261 25 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.261 25 G C 0.962 175.687 174.900 -0.292 0.000 0.997 25 G CA 0.730 45.730 45.100 -0.168 0.000 0.621 25 G HN 0.790 nan 8.290 nan 0.000 0.534 26 M N -0.691 118.764 119.600 -0.242 0.000 2.358 26 M HA 0.297 4.775 4.480 -0.004 0.000 0.264 26 M C 1.090 177.079 176.300 -0.518 0.000 1.064 26 M CA 2.050 57.154 55.300 -0.327 0.000 1.093 26 M CB 0.073 32.539 32.600 -0.223 0.000 1.401 26 M HN 0.182 nan 8.290 nan 0.000 0.440 27 S N 2.555 117.955 115.700 -0.501 0.000 2.269 27 S HA 0.388 4.856 4.470 -0.004 0.000 0.194 27 S C -2.043 172.098 174.600 -0.765 0.000 1.547 27 S CA -1.183 56.604 58.200 -0.689 0.000 1.186 27 S CB 1.009 64.029 63.200 -0.298 0.000 1.069 27 S HN 0.258 nan 8.310 nan 0.000 0.473 28 P HA 0.274 nan 4.420 nan 0.000 0.266 28 P C -0.115 176.973 177.300 -0.354 0.000 1.381 28 P CA -0.117 62.609 63.100 -0.622 0.000 0.940 28 P CB -0.131 31.230 31.700 -0.565 0.000 1.435 29 W N -2.153 119.191 121.300 0.073 0.000 2.355 29 W HA 0.438 5.096 4.660 -0.004 0.000 0.303 29 W C 0.438 177.009 176.519 0.088 0.000 0.939 29 W CA -0.486 56.910 57.345 0.086 0.000 1.377 29 W CB -1.183 28.317 29.460 0.067 0.000 1.048 29 W HN -0.225 nan 8.180 nan 0.000 0.542 30 Q N 3.133 123.053 119.800 0.200 0.000 2.442 30 Q HA 0.236 4.573 4.340 -0.004 0.000 0.244 30 Q C -0.143 176.033 176.000 0.293 0.000 1.302 30 Q CA 0.195 56.118 55.803 0.201 0.000 0.889 30 Q CB -0.107 28.609 28.738 -0.038 0.000 1.578 30 Q HN 0.174 nan 8.270 nan 0.000 0.526 31 V N 3.413 123.505 119.914 0.296 0.000 2.953 31 V HA 0.289 4.406 4.120 -0.004 0.000 0.304 31 V C 0.422 176.723 176.094 0.345 0.000 1.073 31 V CA -0.527 61.934 62.300 0.268 0.000 1.064 31 V CB 1.308 33.252 31.823 0.202 0.000 1.047 31 V HN 0.784 nan 8.190 nan 0.000 0.478 32 M N 4.266 123.979 119.600 0.188 0.000 2.022 32 M HA 0.432 4.910 4.480 -0.004 0.000 0.298 32 M C -1.197 175.123 176.300 0.034 0.000 0.909 32 M CA -0.588 54.758 55.300 0.077 0.000 0.914 32 M CB 1.111 33.486 32.600 -0.375 0.000 1.486 32 M HN 0.680 nan 8.290 nan 0.000 0.415 33 L N 4.879 126.181 121.223 0.131 0.000 2.462 33 L HA 0.305 4.643 4.340 -0.004 0.000 0.272 33 L C -1.518 175.511 176.870 0.264 0.000 1.166 33 L CA 0.371 55.301 54.840 0.150 0.000 0.880 33 L CB 0.404 42.541 42.059 0.130 0.000 1.142 33 L HN 0.628 nan 8.230 nan 0.000 0.473 34 F N 4.524 124.464 119.950 -0.017 0.000 2.603 34 F HA 0.555 5.079 4.527 -0.005 0.000 0.317 34 F C 0.179 175.967 175.800 -0.020 0.000 1.066 34 F CA -0.789 57.194 58.000 -0.028 0.000 0.941 34 F CB 1.669 40.641 39.000 -0.047 0.000 1.291 34 F HN 0.444 nan 8.300 nan 0.000 0.472 35 R N 0.416 120.795 120.500 -0.201 0.000 2.748 35 R HA 0.549 4.887 4.340 -0.004 0.000 0.220 35 R C -0.555 175.650 176.300 -0.157 0.000 1.404 35 R CA -0.539 55.461 56.100 -0.166 0.000 1.039 35 R CB 1.027 31.203 30.300 -0.206 0.000 1.904 35 R HN 0.584 nan 8.270 nan 0.000 0.529 36 S N 2.130 117.787 115.700 -0.071 0.000 2.515 36 S HA 0.178 4.645 4.470 -0.004 0.000 0.285 36 S C -2.121 172.430 174.600 -0.082 0.000 1.265 36 S CA -1.070 57.086 58.200 -0.073 0.000 1.079 36 S CB 0.628 63.800 63.200 -0.047 0.000 0.877 36 S HN 0.333 nan 8.310 nan 0.000 0.493 37 P HA 0.160 nan 4.420 nan 0.000 0.281 37 P C -1.087 176.096 177.300 -0.196 0.000 1.249 37 P CA -0.791 62.242 63.100 -0.112 0.000 0.810 37 P CB 0.536 32.179 31.700 -0.095 0.000 1.008 38 Q N 1.685 121.362 119.800 -0.204 0.000 2.244 38 Q HA 0.161 4.499 4.340 -0.004 0.000 0.278 38 Q C -0.351 175.273 176.000 -0.626 0.000 1.093 38 Q CA 0.852 56.408 55.803 -0.412 0.000 0.916 38 Q CB 0.206 28.858 28.738 -0.144 0.000 1.159 38 Q HN 0.480 nan 8.270 nan 0.000 0.384 39 E N 1.466 121.062 120.200 -1.007 0.000 2.390 39 E HA 0.368 4.715 4.350 -0.004 0.000 0.277 39 E C -1.256 174.816 176.600 -0.880 0.000 0.939 39 E CA -1.110 54.855 56.400 -0.725 0.000 0.769 39 E CB 1.782 31.292 29.700 -0.316 0.000 1.251 39 E HN 0.392 nan 8.360 nan 0.000 0.450 40 L N 3.443 124.544 121.223 -0.204 0.000 2.260 40 L HA 0.196 4.533 4.340 -0.004 0.000 0.289 40 L C -0.045 176.888 176.870 0.105 0.000 1.057 40 L CA 0.003 54.990 54.840 0.245 0.000 0.811 40 L CB 0.498 42.776 42.059 0.366 0.000 1.184 40 L HN 0.666 nan 8.230 nan 0.000 0.429 41 L N 3.788 125.074 121.223 0.105 0.000 2.221 41 L HA 0.479 4.816 4.340 -0.004 0.000 0.202 41 L C 0.765 177.706 176.870 0.118 0.000 1.074 41 L CA 0.497 55.384 54.840 0.079 0.000 0.795 41 L CB -0.795 41.287 42.059 0.039 0.000 0.960 41 L HN 0.590 nan 8.230 nan 0.000 0.458 42 c N -1.404 117.281 118.600 0.141 0.000 3.221 42 c HA 0.882 5.449 4.570 -0.004 0.000 0.371 42 c C 0.400 174.614 174.090 0.207 0.000 2.951 42 c CA -0.316 56.104 56.329 0.153 0.000 1.273 42 c CB 1.101 43.661 42.510 0.083 0.000 3.371 42 c HN 0.581 nan 8.230 nan 0.000 0.457 43 G N -0.397 108.524 108.800 0.202 0.000 2.569 43 G HA2 0.836 4.793 3.960 -0.004 0.000 0.300 43 G HA3 0.836 4.793 3.960 -0.004 0.000 0.300 43 G C -1.253 173.767 174.900 0.200 0.000 1.269 43 G CA 0.347 45.599 45.100 0.255 0.000 0.959 43 G HN 1.273 nan 8.290 nan 0.000 0.478 44 A N -0.162 122.788 122.820 0.217 0.000 2.524 44 A HA 0.919 5.236 4.320 -0.004 0.000 0.286 44 A C -0.196 177.512 177.584 0.207 0.000 1.203 44 A CA -0.202 51.948 52.037 0.187 0.000 0.736 44 A CB 1.563 20.665 19.000 0.170 0.000 1.322 44 A HN 1.882 nan 8.150 nan 0.000 0.424 45 S N 0.311 116.130 115.700 0.199 0.000 2.659 45 S HA 0.571 5.038 4.470 -0.004 0.000 0.312 45 S C -0.687 174.047 174.600 0.224 0.000 1.114 45 S CA -0.519 57.808 58.200 0.211 0.000 1.063 45 S CB 0.980 64.283 63.200 0.171 0.000 0.996 45 S HN 0.917 nan 8.310 nan 0.000 0.478 46 L N 5.855 127.246 121.223 0.279 0.000 2.315 46 L HA 0.373 4.710 4.340 -0.004 0.000 0.283 46 L C 0.167 177.195 176.870 0.263 0.000 1.089 46 L CA -0.330 54.681 54.840 0.285 0.000 0.833 46 L CB 0.422 42.680 42.059 0.332 0.000 1.170 46 L HN 0.946 nan 8.230 nan 0.000 0.442 47 I N 1.638 122.344 120.570 0.226 0.000 4.390 47 I HA 0.299 4.466 4.170 -0.004 0.000 0.334 47 I C -0.204 176.031 176.117 0.197 0.000 1.379 47 I CA -0.075 61.332 61.300 0.178 0.000 1.197 47 I CB 0.028 38.116 38.000 0.146 0.000 1.396 47 I HN 0.546 nan 8.210 nan 0.000 0.511 48 S N 1.573 117.424 115.700 0.251 0.000 2.715 48 S HA 0.111 4.578 4.470 -0.004 0.000 0.290 48 S C -0.318 174.457 174.600 0.292 0.000 1.008 48 S CA 0.173 58.551 58.200 0.297 0.000 0.850 48 S CB 0.569 63.995 63.200 0.376 0.000 1.059 48 S HN 0.323 nan 8.310 nan 0.000 0.455 49 D N 2.065 122.676 120.400 0.352 0.000 2.411 49 D HA -0.011 4.626 4.640 -0.004 0.000 0.226 49 D C 1.152 177.467 176.300 0.024 0.000 0.988 49 D CA 0.860 54.962 54.000 0.171 0.000 0.938 49 D CB -0.002 40.869 40.800 0.118 0.000 0.883 49 D HN 0.510 nan 8.370 nan 0.000 0.525 50 R N -2.021 118.475 120.500 -0.006 0.000 2.551 50 R HA 0.215 4.553 4.340 -0.004 0.000 0.316 50 R C -1.018 174.957 176.300 -0.542 0.000 0.934 50 R CA -0.377 55.547 56.100 -0.293 0.000 1.117 50 R CB 0.676 30.737 30.300 -0.398 0.000 1.626 50 R HN 0.095 nan 8.270 nan 0.000 0.513 51 W N -0.127 121.232 121.300 0.097 0.000 2.819 51 W HA 0.599 5.257 4.660 -0.004 0.000 0.337 51 W C -0.831 175.747 176.519 0.098 0.000 1.077 51 W CA -0.790 56.609 57.345 0.091 0.000 1.226 51 W CB 1.861 31.365 29.460 0.073 0.000 1.419 51 W HN -0.387 nan 8.180 nan 0.000 0.502 52 V N 3.704 123.824 119.914 0.342 0.000 2.808 52 V HA 0.432 4.549 4.120 -0.004 0.000 0.308 52 V C -0.956 175.284 176.094 0.244 0.000 1.099 52 V CA -1.021 61.429 62.300 0.250 0.000 0.920 52 V CB 2.097 34.032 31.823 0.185 0.000 1.014 52 V HN 0.474 nan 8.190 nan 0.000 0.425 53 L N 4.208 125.560 121.223 0.214 0.000 2.360 53 L HA 0.940 5.277 4.340 -0.004 0.000 0.271 53 L C 0.027 177.008 176.870 0.186 0.000 1.057 53 L CA 0.770 55.732 54.840 0.205 0.000 0.803 53 L CB 2.010 44.181 42.059 0.186 0.000 1.207 53 L HN 0.895 nan 8.230 nan 0.000 0.445 54 T N 2.119 116.780 114.554 0.179 0.000 2.717 54 T HA 0.490 4.837 4.350 -0.004 0.000 0.315 54 T C -1.461 173.293 174.700 0.090 0.000 1.746 54 T CA -0.201 61.980 62.100 0.135 0.000 1.001 54 T CB 0.379 69.312 68.868 0.109 0.000 1.673 54 T HN 0.912 nan 8.240 nan 0.000 0.498 55 A N 1.747 124.586 122.820 0.031 0.000 2.537 55 A HA 0.543 4.860 4.320 -0.004 0.000 0.260 55 A C 1.726 179.196 177.584 -0.190 0.000 1.082 55 A CA 0.732 52.729 52.037 -0.066 0.000 0.765 55 A CB -0.609 18.266 19.000 -0.208 0.000 1.019 55 A HN 1.512 nan 8.150 nan 0.000 0.507 56 A N 2.607 125.310 122.820 -0.196 0.000 1.940 56 A HA -0.189 4.128 4.320 -0.004 0.000 0.219 56 A C 1.913 179.244 177.584 -0.422 0.000 1.176 56 A CA 1.803 53.602 52.037 -0.397 0.000 0.631 56 A CB -0.958 17.556 19.000 -0.810 0.000 0.814 56 A HN 1.133 nan 8.150 nan 0.000 0.446 57 H N -1.421 117.509 119.070 -0.232 0.000 2.421 57 H HA -0.156 4.398 4.556 -0.004 0.000 0.298 57 H C 2.003 177.327 175.328 -0.006 0.000 1.087 57 H CA 1.623 57.655 56.048 -0.027 0.000 1.330 57 H CB -0.951 28.891 29.762 0.133 0.000 1.388 57 H HN 0.408 nan 8.280 nan 0.000 0.526 58 c N 1.529 119.803 118.600 -0.543 0.000 2.403 58 c HA 0.002 4.569 4.570 -0.004 0.000 0.282 58 c C 1.731 175.771 174.090 -0.084 0.000 1.297 58 c CA 0.211 56.383 56.329 -0.262 0.000 1.785 58 c CB -1.053 41.298 42.510 -0.265 0.000 1.963 58 c HN 0.336 nan 8.230 nan 0.000 0.507 59 L N 0.212 121.379 121.223 -0.093 0.000 2.431 59 L HA 0.436 4.774 4.340 -0.004 0.000 0.260 59 L C 0.668 177.513 176.870 -0.042 0.000 1.098 59 L CA -0.126 54.683 54.840 -0.051 0.000 0.800 59 L CB 0.505 42.537 42.059 -0.046 0.000 1.210 59 L HN 0.137 nan 8.230 nan 0.000 0.465 60 T N -3.686 110.854 114.554 -0.023 0.000 2.950 60 T HA 0.307 4.655 4.350 -0.004 0.000 0.288 60 T C 0.627 175.309 174.700 -0.030 0.000 1.035 60 T CA -0.751 61.334 62.100 -0.026 0.000 1.028 60 T CB 1.794 70.645 68.868 -0.028 0.000 1.109 60 T HN 0.592 nan 8.240 nan 0.000 0.514 61 E N 1.590 121.765 120.200 -0.043 0.000 2.086 61 E HA -0.291 4.057 4.350 -0.004 0.000 0.205 61 E C 1.758 178.337 176.600 -0.036 0.000 1.027 61 E CA 2.207 58.579 56.400 -0.046 0.000 0.830 61 E CB -0.848 28.807 29.700 -0.075 0.000 0.751 61 E HN 0.768 nan 8.360 nan 0.000 0.456 62 N N 1.037 119.714 118.700 -0.038 0.000 2.334 62 N HA -0.167 4.571 4.740 -0.004 0.000 0.187 62 N C 0.530 176.025 175.510 -0.024 0.000 1.016 62 N CA 1.335 54.367 53.050 -0.031 0.000 0.879 62 N CB -0.255 38.214 38.487 -0.031 0.000 0.965 62 N HN 0.281 nan 8.380 nan 0.000 0.438 63 D N 0.567 120.953 120.400 -0.024 0.000 2.240 63 D HA 0.074 4.711 4.640 -0.004 0.000 0.206 63 D C 0.593 176.883 176.300 -0.016 0.000 0.963 63 D CA 0.537 54.524 54.000 -0.023 0.000 0.863 63 D CB 0.120 40.905 40.800 -0.026 0.000 0.973 63 D HN 0.222 nan 8.370 nan 0.000 0.501 64 L N -0.980 120.239 121.223 -0.006 0.000 2.359 64 L HA 0.671 5.008 4.340 -0.004 0.000 0.256 64 L C -0.908 175.979 176.870 0.027 0.000 1.026 64 L CA -1.495 53.354 54.840 0.016 0.000 0.828 64 L CB 1.086 43.156 42.059 0.018 0.000 1.406 64 L HN -0.186 nan 8.230 nan 0.000 0.413 65 L N -0.413 120.847 121.223 0.062 0.000 2.341 65 L HA 1.018 5.356 4.340 -0.004 0.000 0.254 65 L C -0.527 176.387 176.870 0.072 0.000 1.040 65 L CA -1.399 53.472 54.840 0.052 0.000 0.837 65 L CB 1.925 44.010 42.059 0.044 0.000 1.425 65 L HN 0.565 nan 8.230 nan 0.000 0.414 66 V N -1.536 118.401 119.914 0.038 0.000 2.459 66 V HA 0.602 4.719 4.120 -0.004 0.000 0.295 66 V C -0.283 175.797 176.094 -0.024 0.000 1.029 66 V CA -0.674 61.643 62.300 0.029 0.000 0.874 66 V CB 1.360 33.212 31.823 0.047 0.000 0.985 66 V HN 0.747 nan 8.190 nan 0.000 0.438 67 R N 4.037 124.483 120.500 -0.089 0.000 2.230 67 R HA 0.545 4.883 4.340 -0.004 0.000 0.337 67 R C -1.143 175.094 176.300 -0.104 0.000 1.063 67 R CA -0.501 55.491 56.100 -0.179 0.000 0.935 67 R CB 0.926 30.985 30.300 -0.402 0.000 1.121 67 R HN 0.684 nan 8.270 nan 0.000 0.486 68 I N 1.324 121.860 120.570 -0.056 0.000 2.428 68 I HA 0.222 4.389 4.170 -0.004 0.000 0.289 68 I C 1.337 177.452 176.117 -0.003 0.000 1.019 68 I CA 0.201 61.509 61.300 0.013 0.000 1.351 68 I CB 1.484 39.501 38.000 0.029 0.000 1.412 68 I HN 0.825 nan 8.210 nan 0.000 0.513 69 G N 3.765 112.611 108.800 0.076 0.000 2.198 69 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.257 69 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.257 69 G C 0.333 175.264 174.900 0.050 0.000 1.042 69 G CA -0.313 44.826 45.100 0.064 0.000 0.791 69 G HN 0.542 nan 8.290 nan 0.000 0.502 70 K N -1.453 119.040 120.400 0.154 0.000 2.126 70 K HA 0.526 4.843 4.320 -0.004 0.000 0.257 70 K C 0.798 177.716 176.600 0.530 0.000 1.007 70 K CA -0.406 55.948 56.287 0.111 0.000 0.928 70 K CB 1.201 33.508 32.500 -0.321 0.000 1.013 70 K HN 0.341 nan 8.250 nan 0.000 0.473 71 H N -0.390 118.825 119.070 0.242 0.000 2.027 71 H HA 0.091 4.644 4.556 -0.005 0.000 0.209 71 H C -0.193 175.397 175.328 0.435 0.000 0.903 71 H CA 0.335 56.575 56.048 0.319 0.000 1.078 71 H CB 0.226 30.049 29.762 0.101 0.000 1.248 71 H HN 0.557 nan 8.280 nan 0.000 0.432 72 S N 1.854 117.692 115.700 0.229 0.000 2.548 72 S HA 0.116 4.583 4.470 -0.004 0.000 0.277 72 S C 1.199 175.719 174.600 -0.133 0.000 1.315 72 S CA -0.568 57.681 58.200 0.082 0.000 1.050 72 S CB 1.845 65.066 63.200 0.035 0.000 0.918 72 S HN 0.501 nan 8.310 nan 0.000 0.497 73 R N 1.349 121.734 120.500 -0.192 0.000 2.280 73 R HA -0.059 4.278 4.340 -0.004 0.000 0.207 73 R C 0.605 176.700 176.300 -0.342 0.000 1.043 73 R CA 1.487 57.239 56.100 -0.580 0.000 1.006 73 R CB -0.457 29.723 30.300 -0.201 0.000 0.885 73 R HN 0.909 nan 8.270 nan 0.000 0.467 74 T N -0.740 113.712 114.554 -0.170 0.000 3.518 74 T HA 0.089 4.436 4.350 -0.004 0.000 0.211 74 T C 0.230 174.887 174.700 -0.073 0.000 0.940 74 T CA -0.364 61.680 62.100 -0.092 0.000 1.307 74 T CB -0.408 68.451 68.868 -0.015 0.000 1.392 74 T HN 0.285 nan 8.240 nan 0.000 0.382 75 R N 1.480 121.965 120.500 -0.025 0.000 2.566 75 R HA 0.035 4.372 4.340 -0.004 0.000 0.273 75 R C 0.383 176.681 176.300 -0.004 0.000 0.981 75 R CA -0.321 55.785 56.100 0.010 0.000 1.091 75 R CB -0.299 30.014 30.300 0.021 0.000 0.924 75 R HN 0.465 nan 8.270 nan 0.000 0.411 76 Y N 3.161 123.410 120.300 -0.085 0.000 2.942 76 Y HA -0.007 4.541 4.550 -0.003 0.000 0.522 76 Y C 0.322 176.166 175.900 -0.094 0.000 1.333 76 Y CA 0.840 58.878 58.100 -0.103 0.000 2.218 76 Y CB 0.585 38.996 38.460 -0.082 0.000 1.770 76 Y HN 0.616 nan 8.280 nan 0.000 0.698 77 R N 0.508 121.005 120.500 -0.005 0.000 2.678 77 R HA 0.123 4.460 4.340 -0.004 0.000 0.267 77 R C -0.672 175.650 176.300 0.037 0.000 1.173 77 R CA 0.144 56.388 56.100 0.239 0.000 1.061 77 R CB 0.910 31.326 30.300 0.194 0.000 1.262 77 R HN 0.995 nan 8.270 nan 0.000 0.427 78 N N 0.593 119.339 118.700 0.075 0.000 2.929 78 N HA -0.283 4.454 4.740 -0.004 0.000 0.234 78 N C 0.546 176.015 175.510 -0.068 0.000 0.908 78 N CA 1.398 54.453 53.050 0.009 0.000 0.993 78 N CB -0.689 37.803 38.487 0.009 0.000 1.075 78 N HN 0.329 nan 8.380 nan 0.000 0.603 79 I N 1.059 121.524 120.570 -0.175 0.000 3.132 79 I HA -0.005 4.163 4.170 -0.004 0.000 0.255 79 I C 0.954 176.888 176.117 -0.305 0.000 1.118 79 I CA 0.411 61.530 61.300 -0.302 0.000 1.463 79 I CB -0.213 37.468 38.000 -0.532 0.000 1.356 79 I HN 0.152 nan 8.210 nan 0.000 0.463 80 E N 3.612 123.572 120.200 -0.401 0.000 2.351 80 E HA 0.082 4.429 4.350 -0.004 0.000 0.266 80 E C -0.616 175.830 176.600 -0.257 0.000 1.031 80 E CA -0.179 55.993 56.400 -0.381 0.000 0.911 80 E CB 0.360 29.726 29.700 -0.557 0.000 0.986 80 E HN -0.051 nan 8.360 nan 0.000 0.446 81 K N 4.274 124.581 120.400 -0.154 0.000 2.213 81 K HA 0.422 4.739 4.320 -0.004 0.000 0.270 81 K C -0.515 176.039 176.600 -0.076 0.000 1.002 81 K CA -0.728 55.508 56.287 -0.085 0.000 0.868 81 K CB 1.284 33.751 32.500 -0.055 0.000 1.093 81 K HN 0.590 nan 8.250 nan 0.000 0.454 82 I N 1.703 122.246 120.570 -0.045 0.000 2.389 82 I HA 0.182 4.350 4.170 -0.004 0.000 0.288 82 I C -0.366 175.739 176.117 -0.019 0.000 0.999 82 I CA -0.201 61.078 61.300 -0.034 0.000 1.129 82 I CB 1.742 39.738 38.000 -0.007 0.000 1.288 82 I HN 0.341 nan 8.210 nan 0.000 0.444 83 S N 6.904 122.591 115.700 -0.022 0.000 2.521 83 S HA 0.632 5.099 4.470 -0.004 0.000 0.295 83 S C -0.149 174.437 174.600 -0.023 0.000 1.098 83 S CA -0.917 57.268 58.200 -0.026 0.000 0.999 83 S CB 1.741 64.918 63.200 -0.039 0.000 1.034 83 S HN 0.495 nan 8.310 nan 0.000 0.483 84 M N 2.562 122.145 119.600 -0.027 0.000 2.157 84 M HA 0.488 4.965 4.480 -0.004 0.000 0.304 84 M C -0.556 175.715 176.300 -0.048 0.000 1.171 84 M CA -0.271 55.012 55.300 -0.029 0.000 1.157 84 M CB -0.288 32.295 32.600 -0.030 0.000 1.403 84 M HN 0.412 nan 8.290 nan 0.000 0.473 85 L N -0.983 120.207 121.223 -0.055 0.000 2.347 85 L HA 0.588 4.925 4.340 -0.004 0.000 0.268 85 L C 0.540 177.346 176.870 -0.107 0.000 1.019 85 L CA -0.770 54.020 54.840 -0.083 0.000 0.806 85 L CB 0.662 42.680 42.059 -0.069 0.000 1.339 85 L HN 0.685 nan 8.230 nan 0.000 0.463 86 E N 0.178 120.288 120.200 -0.151 0.000 2.513 86 E HA 0.225 4.572 4.350 -0.004 0.000 0.225 86 E C -0.502 175.973 176.600 -0.208 0.000 1.019 86 E CA 0.301 56.601 56.400 -0.166 0.000 1.041 86 E CB 0.568 30.159 29.700 -0.181 0.000 2.093 86 E HN 0.233 nan 8.360 nan 0.000 0.551 87 K N 1.416 121.630 120.400 -0.311 0.000 2.339 87 K HA 0.389 4.707 4.320 -0.004 0.000 0.264 87 K C -0.775 175.382 176.600 -0.738 0.000 0.986 87 K CA -0.486 55.500 56.287 -0.502 0.000 0.866 87 K CB 0.468 32.610 32.500 -0.598 0.000 1.103 87 K HN 0.290 nan 8.250 nan 0.000 0.441 88 I N 5.511 125.807 120.570 -0.456 0.000 2.396 88 I HA 0.076 4.244 4.170 -0.004 0.000 0.289 88 I C -0.485 175.499 176.117 -0.222 0.000 1.056 88 I CA -0.450 60.687 61.300 -0.273 0.000 1.365 88 I CB 0.227 38.174 38.000 -0.088 0.000 1.407 88 I HN 0.364 nan 8.210 nan 0.000 0.509 89 Y N 6.978 127.414 120.300 0.227 0.000 2.341 89 Y HA 0.564 5.111 4.550 -0.004 0.000 0.338 89 Y C 0.017 176.145 175.900 0.380 0.000 0.965 89 Y CA -0.786 57.484 58.100 0.284 0.000 1.108 89 Y CB 1.434 40.063 38.460 0.280 0.000 1.180 89 Y HN 0.388 nan 8.280 nan 0.000 0.458 90 I N 2.904 123.811 120.570 0.561 0.000 2.569 90 I HA 0.315 4.483 4.170 -0.004 0.000 0.296 90 I C -0.732 175.744 176.117 0.598 0.000 1.028 90 I CA -1.022 60.589 61.300 0.519 0.000 1.082 90 I CB 1.407 39.568 38.000 0.267 0.000 1.264 90 I HN 0.648 nan 8.210 nan 0.000 0.429 91 H N 9.148 128.292 119.070 0.124 0.000 3.026 91 H HA 0.184 4.737 4.556 -0.004 0.000 0.289 91 H C -1.723 173.563 175.328 -0.068 0.000 1.022 91 H CA -2.011 53.788 56.048 -0.415 0.000 1.477 91 H CB 0.889 29.639 29.762 -1.686 0.000 1.510 91 H HN 0.340 nan 8.280 nan 0.000 0.535 92 P HA -0.226 nan 4.420 nan 0.000 0.216 92 P C 1.101 178.353 177.300 -0.080 0.000 1.154 92 P CA 1.207 64.377 63.100 0.116 0.000 0.865 92 P CB 0.396 32.193 31.700 0.161 0.000 0.789 93 R N -1.069 119.189 120.500 -0.402 0.000 2.339 93 R HA -0.050 4.287 4.340 -0.004 0.000 0.199 93 R C 0.669 176.769 176.300 -0.334 0.000 1.018 93 R CA -0.129 55.714 56.100 -0.429 0.000 1.036 93 R CB -1.190 28.750 30.300 -0.599 0.000 0.899 93 R HN 0.355 nan 8.270 nan 0.000 0.473 94 Y N 1.984 122.107 120.300 -0.294 0.000 2.650 94 Y HA 0.017 4.564 4.550 -0.004 0.000 0.342 94 Y C -0.235 175.656 175.900 -0.014 0.000 1.110 94 Y CA -1.279 56.741 58.100 -0.133 0.000 1.438 94 Y CB -0.139 38.289 38.460 -0.052 0.000 1.181 94 Y HN -0.123 nan 8.280 nan 0.000 0.526 95 N N 8.010 126.343 118.700 -0.611 0.000 2.546 95 N HA 0.102 4.839 4.740 -0.004 0.000 0.238 95 N C -0.404 174.734 175.510 -0.620 0.000 0.984 95 N CA -0.874 51.808 53.050 -0.614 0.000 0.935 95 N CB 0.069 38.318 38.487 -0.397 0.000 1.122 95 N HN 0.712 nan 8.380 nan 0.000 0.510 96 W N 3.467 124.329 121.300 -0.729 0.000 3.314 96 W HA 0.270 4.928 4.660 -0.004 0.000 0.413 96 W C 0.539 176.912 176.519 -0.243 0.000 1.007 96 W CA -0.629 56.486 57.345 -0.384 0.000 1.881 96 W CB -0.917 28.417 29.460 -0.210 0.000 0.928 96 W HN 0.603 nan 8.180 nan 0.000 0.818 97 E N 2.619 122.542 120.200 -0.462 0.000 2.628 97 E HA -0.396 3.952 4.350 -0.004 0.000 0.255 97 E C 1.348 177.783 176.600 -0.275 0.000 1.118 97 E CA 3.647 59.860 56.400 -0.311 0.000 1.303 97 E CB -0.226 29.318 29.700 -0.261 0.000 1.142 97 E HN 0.543 nan 8.360 nan 0.000 0.450 98 N N -2.529 116.006 118.700 -0.274 0.000 2.174 98 N HA -0.041 4.696 4.740 -0.004 0.000 0.225 98 N C -0.448 174.914 175.510 -0.247 0.000 1.409 98 N CA 0.680 53.546 53.050 -0.307 0.000 0.934 98 N CB -0.900 37.414 38.487 -0.288 0.000 1.228 98 N HN 0.235 nan 8.380 nan 0.000 0.552 99 L N 0.221 121.364 121.223 -0.133 0.000 3.600 99 L HA -0.165 4.172 4.340 -0.004 0.000 0.424 99 L C -0.619 176.300 176.870 0.083 0.000 1.260 99 L CA 0.755 55.633 54.840 0.063 0.000 0.883 99 L CB -1.587 40.528 42.059 0.094 0.000 1.895 99 L HN 0.317 nan 8.230 nan 0.000 0.827 100 D N 1.953 122.337 120.400 -0.027 0.000 2.371 100 D HA 0.227 4.864 4.640 -0.004 0.000 0.256 100 D C 1.080 177.405 176.300 0.041 0.000 1.193 100 D CA 0.231 54.231 54.000 0.000 0.000 0.881 100 D CB 0.452 41.210 40.800 -0.069 0.000 1.143 100 D HN 0.302 nan 8.370 nan 0.000 0.473 101 R N 2.125 122.679 120.500 0.089 0.000 3.762 101 R HA -0.208 4.130 4.340 -0.004 0.000 0.328 101 R C -0.586 175.833 176.300 0.197 0.000 1.164 101 R CA 0.603 56.750 56.100 0.079 0.000 0.861 101 R CB -1.877 28.387 30.300 -0.061 0.000 1.408 101 R HN 0.482 nan 8.270 nan 0.000 0.502 102 D N 1.615 122.187 120.400 0.286 0.000 2.357 102 D HA 0.312 4.949 4.640 -0.004 0.000 0.265 102 D C 0.035 176.408 176.300 0.122 0.000 1.334 102 D CA 0.476 54.660 54.000 0.307 0.000 0.984 102 D CB 0.263 41.287 40.800 0.373 0.000 1.077 102 D HN 0.351 nan 8.370 nan 0.000 0.514 103 I N 1.645 122.207 120.570 -0.013 0.000 2.739 103 I HA 0.536 4.703 4.170 -0.004 0.000 0.288 103 I C -2.185 173.963 176.117 0.051 0.000 1.582 103 I CA -0.466 60.866 61.300 0.053 0.000 1.035 103 I CB 1.210 39.294 38.000 0.139 0.000 1.432 103 I HN 0.415 nan 8.210 nan 0.000 0.444 104 A N 7.404 130.317 122.820 0.155 0.000 2.449 104 A HA 0.859 5.176 4.320 -0.004 0.000 0.302 104 A C -1.977 175.816 177.584 0.349 0.000 1.048 104 A CA -0.511 51.691 52.037 0.276 0.000 0.708 104 A CB 1.939 20.992 19.000 0.089 0.000 1.274 104 A HN 0.695 nan 8.150 nan 0.000 0.410 105 L N 1.018 122.514 121.223 0.454 0.000 2.313 105 L HA 0.852 5.189 4.340 -0.004 0.000 0.268 105 L C -0.485 176.607 176.870 0.369 0.000 1.010 105 L CA -0.628 54.417 54.840 0.343 0.000 0.814 105 L CB 2.113 44.272 42.059 0.167 0.000 1.304 105 L HN 0.870 nan 8.230 nan 0.000 0.441 106 M N 1.423 121.271 119.600 0.412 0.000 2.569 106 M HA 0.442 4.920 4.480 -0.004 0.000 0.279 106 M C -1.127 175.313 176.300 0.234 0.000 1.253 106 M CA -0.417 55.054 55.300 0.286 0.000 0.867 106 M CB 2.342 35.010 32.600 0.114 0.000 1.727 106 M HN 0.223 nan 8.290 nan 0.000 0.467 107 K N 0.887 121.174 120.400 -0.187 0.000 2.221 107 K HA 0.680 4.997 4.320 -0.004 0.000 0.243 107 K C -1.533 174.795 176.600 -0.453 0.000 0.968 107 K CA -0.712 55.089 56.287 -0.809 0.000 0.846 107 K CB 1.381 33.307 32.500 -0.956 0.000 1.141 107 K HN 0.664 nan 8.250 nan 0.000 0.434 108 L N 3.897 124.840 121.223 -0.466 0.000 2.264 108 L HA 0.170 4.508 4.340 -0.004 0.000 0.289 108 L C 1.511 178.261 176.870 -0.200 0.000 1.044 108 L CA 0.201 54.888 54.840 -0.255 0.000 0.807 108 L CB 1.210 43.147 42.059 -0.203 0.000 1.192 108 L HN 0.984 nan 8.230 nan 0.000 0.425 109 K N 4.339 124.651 120.400 -0.146 0.000 2.228 109 K HA -0.132 4.185 4.320 -0.004 0.000 0.205 109 K C 0.871 177.415 176.600 -0.094 0.000 1.045 109 K CA 1.568 57.788 56.287 -0.112 0.000 0.931 109 K CB -0.069 32.380 32.500 -0.086 0.000 0.727 109 K HN 0.612 nan 8.250 nan 0.000 0.458 110 K N -0.247 120.096 120.400 -0.095 0.000 2.571 110 K HA 0.230 4.547 4.320 -0.004 0.000 0.252 110 K C -2.944 173.602 176.600 -0.090 0.000 0.956 110 K CA -2.104 54.136 56.287 -0.080 0.000 0.822 110 K CB 2.970 35.434 32.500 -0.060 0.000 1.286 110 K HN -0.033 nan 8.250 nan 0.000 0.439 111 P HA -0.087 nan 4.420 nan 0.000 0.273 111 P C -0.659 176.573 177.300 -0.114 0.000 1.237 111 P CA -0.254 62.787 63.100 -0.098 0.000 0.813 111 P CB 0.640 32.292 31.700 -0.080 0.000 0.930 112 V N 0.020 119.843 119.914 -0.151 0.000 2.709 112 V HA 0.506 4.623 4.120 -0.004 0.000 0.308 112 V C 0.016 175.867 176.094 -0.405 0.000 1.062 112 V CA -0.853 61.337 62.300 -0.184 0.000 0.901 112 V CB 1.848 33.615 31.823 -0.095 0.000 1.003 112 V HN 0.777 nan 8.190 nan 0.000 0.425 113 A N 5.200 127.795 122.820 -0.375 0.000 2.276 113 A HA 0.783 5.100 4.320 -0.004 0.000 0.300 113 A C -0.445 176.902 177.584 -0.395 0.000 1.235 113 A CA -0.333 51.358 52.037 -0.576 0.000 0.867 113 A CB -0.047 18.783 19.000 -0.283 0.000 1.137 113 A HN 0.713 nan 8.150 nan 0.000 0.527 114 F N 2.682 122.713 119.950 0.135 0.000 2.456 114 F HA 0.529 5.054 4.527 -0.004 0.000 0.358 114 F C 1.019 176.895 175.800 0.127 0.000 1.095 114 F CA -0.051 58.073 58.000 0.207 0.000 1.216 114 F CB 0.541 39.805 39.000 0.441 0.000 1.125 114 F HN 0.602 nan 8.300 nan 0.000 0.549 115 S N 0.560 116.407 115.700 0.244 0.000 3.516 115 S HA 0.330 4.797 4.470 -0.004 0.000 0.288 115 S C 0.528 175.132 174.600 0.007 0.000 1.051 115 S CA -0.406 57.860 58.200 0.111 0.000 1.109 115 S CB 0.664 63.926 63.200 0.103 0.000 1.338 115 S HN 0.469 nan 8.310 nan 0.000 0.743 116 D N 0.627 120.968 120.400 -0.098 0.000 2.092 116 D HA -0.033 4.605 4.640 -0.004 0.000 0.193 116 D C 1.527 177.617 176.300 -0.351 0.000 0.994 116 D CA 1.906 55.708 54.000 -0.330 0.000 0.828 116 D CB -0.474 39.942 40.800 -0.640 0.000 0.963 116 D HN 0.648 nan 8.370 nan 0.000 0.450 117 Y N -0.459 119.806 120.300 -0.057 0.000 2.500 117 Y HA 0.189 4.736 4.550 -0.004 0.000 0.270 117 Y C 0.541 176.413 175.900 -0.047 0.000 1.134 117 Y CA -0.404 57.647 58.100 -0.081 0.000 1.293 117 Y CB 0.487 38.902 38.460 -0.075 0.000 1.063 117 Y HN -0.142 nan 8.280 nan 0.000 0.534 118 I N 1.357 122.038 120.570 0.186 0.000 2.307 118 I HA 0.357 4.524 4.170 -0.004 0.000 0.289 118 I C -0.840 175.502 176.117 0.375 0.000 1.021 118 I CA -0.421 61.010 61.300 0.218 0.000 1.224 118 I CB -0.216 37.904 38.000 0.200 0.000 1.376 118 I HN 0.175 nan 8.210 nan 0.000 0.470 119 H N 6.383 125.548 119.070 0.158 0.000 3.136 119 H HA 0.311 4.864 4.556 -0.005 0.000 0.313 119 H C -2.918 172.628 175.328 0.364 0.000 1.103 119 H CA -0.409 55.776 56.048 0.229 0.000 1.437 119 H CB 2.738 32.571 29.762 0.118 0.000 2.063 119 H HN 0.314 nan 8.280 nan 0.000 0.495 120 P HA 0.211 nan 4.420 nan 0.000 0.279 120 P C -0.454 177.059 177.300 0.355 0.000 1.252 120 P CA -0.507 62.781 63.100 0.313 0.000 0.811 120 P CB 1.981 33.756 31.700 0.125 0.000 1.035 121 V N 2.468 122.459 119.914 0.127 0.000 2.775 121 V HA 0.125 4.243 4.120 -0.004 0.000 0.299 121 V C 0.126 176.219 176.094 -0.001 0.000 1.062 121 V CA -0.216 61.920 62.300 -0.273 0.000 1.063 121 V CB 0.418 31.861 31.823 -0.633 0.000 0.994 121 V HN 0.674 nan 8.190 nan 0.000 0.483 122 C N 6.079 125.434 119.300 0.091 0.000 2.595 122 C HA 0.376 4.833 4.460 -0.004 0.000 0.384 122 C C 0.349 175.592 174.990 0.420 0.000 1.289 122 C CA -0.829 58.346 59.018 0.262 0.000 2.372 122 C CB 0.213 28.084 27.740 0.218 0.000 2.593 122 C HN 0.919 nan 8.230 nan 0.000 0.639 123 L N 3.006 124.407 121.223 0.297 0.000 2.257 123 L HA 0.494 4.831 4.340 -0.004 0.000 0.290 123 L C -2.359 174.240 176.870 -0.451 0.000 1.044 123 L CA -1.523 53.306 54.840 -0.020 0.000 0.810 123 L CB 0.607 42.682 42.059 0.026 0.000 1.193 123 L HN 0.404 nan 8.230 nan 0.000 0.425 124 P HA -0.054 nan 4.420 nan 0.000 0.263 124 P C -0.942 176.089 177.300 -0.449 0.000 1.175 124 P CA 0.362 62.666 63.100 -1.327 0.000 0.761 124 P CB 0.568 31.860 31.700 -0.679 0.000 0.794 125 D N 1.944 122.099 120.400 -0.408 0.000 2.442 125 D HA 0.258 4.896 4.640 -0.004 0.000 0.254 125 D C 1.437 177.232 176.300 -0.842 0.000 1.069 125 D CA -0.669 53.177 54.000 -0.257 0.000 1.017 125 D CB 0.574 41.358 40.800 -0.026 0.000 1.172 125 D HN 0.197 nan 8.370 nan 0.000 0.561 126 R N 0.842 121.044 120.500 -0.496 0.000 2.094 126 R HA -0.190 4.148 4.340 -0.004 0.000 0.239 126 R C 1.875 177.958 176.300 -0.361 0.000 1.137 126 R CA 2.190 58.012 56.100 -0.463 0.000 0.943 126 R CB -1.725 28.597 30.300 0.036 0.000 0.850 126 R HN 0.727 nan 8.270 nan 0.000 0.433 127 E N 0.821 120.907 120.200 -0.191 0.000 1.987 127 E HA -0.090 4.257 4.350 -0.004 0.000 0.214 127 E C 0.721 177.232 176.600 -0.149 0.000 1.012 127 E CA 1.438 57.766 56.400 -0.120 0.000 0.881 127 E CB -1.340 28.320 29.700 -0.065 0.000 0.806 127 E HN 0.569 nan 8.360 nan 0.000 0.516 128 T N 2.195 116.685 114.554 -0.106 0.000 2.658 128 T HA 0.027 4.374 4.350 -0.004 0.000 0.252 128 T C 0.726 175.340 174.700 -0.144 0.000 1.021 128 T CA 0.699 62.762 62.100 -0.061 0.000 1.169 128 T CB 0.152 69.090 68.868 0.117 0.000 1.015 128 T HN 0.297 nan 8.240 nan 0.000 0.489 129 L N 0.509 121.713 121.223 -0.031 0.000 1.745 129 L HA -0.095 4.242 4.340 -0.004 0.000 0.497 129 L C 0.528 177.422 176.870 0.041 0.000 0.744 129 L CA 0.528 55.357 54.840 -0.018 0.000 2.814 129 L CB -1.305 40.720 42.059 -0.056 0.000 0.951 129 L HN 0.643 nan 8.230 nan 0.000 0.658 130 L N 1.667 122.854 121.223 -0.060 0.000 2.638 130 L HA 0.337 4.675 4.340 -0.004 0.000 0.273 130 L C 0.341 177.128 176.870 -0.138 0.000 1.147 130 L CA 1.029 55.764 54.840 -0.175 0.000 0.941 130 L CB 0.051 41.945 42.059 -0.275 0.000 1.251 130 L HN 0.259 nan 8.230 nan 0.000 0.479 131 Q N 1.968 121.681 119.800 -0.146 0.000 2.479 131 Q HA 0.598 4.936 4.340 -0.004 0.000 0.276 131 Q C -0.747 174.990 176.000 -0.439 0.000 0.989 131 Q CA -0.563 55.038 55.803 -0.336 0.000 0.864 131 Q CB 2.104 30.525 28.738 -0.529 0.000 1.444 131 Q HN 0.684 nan 8.270 nan 0.000 0.388 132 A N 0.807 123.383 122.820 -0.407 0.000 2.614 132 A HA 0.343 4.660 4.320 -0.004 0.000 0.231 132 A C 1.361 178.719 177.584 -0.376 0.000 1.076 132 A CA 1.337 53.167 52.037 -0.344 0.000 0.767 132 A CB -0.839 17.993 19.000 -0.279 0.000 1.012 132 A HN 1.516 nan 8.150 nan 0.000 0.512 133 G N -0.747 107.900 108.800 -0.256 0.000 2.448 133 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.257 133 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.257 133 G C 0.284 175.159 174.900 -0.042 0.000 0.997 133 G CA 1.173 46.164 45.100 -0.181 0.000 0.635 133 G HN 0.899 nan 8.290 nan 0.000 0.556 134 Y N 2.141 122.353 120.300 -0.146 0.000 2.677 134 Y HA 0.339 4.886 4.550 -0.004 0.000 0.335 134 Y C 1.376 177.216 175.900 -0.100 0.000 1.162 134 Y CA -0.588 57.440 58.100 -0.121 0.000 1.483 134 Y CB 0.254 38.635 38.460 -0.132 0.000 1.209 134 Y HN 0.168 nan 8.280 nan 0.000 0.528 135 K N 1.694 122.151 120.400 0.095 0.000 2.219 135 K HA 0.556 4.873 4.320 -0.004 0.000 0.258 135 K C 0.358 177.038 176.600 0.133 0.000 1.008 135 K CA -0.129 56.202 56.287 0.075 0.000 0.928 135 K CB 0.726 33.255 32.500 0.047 0.000 0.983 135 K HN 0.893 nan 8.250 nan 0.000 0.484 136 G N 1.063 110.001 108.800 0.231 0.000 2.733 136 G HA2 0.331 4.289 3.960 -0.004 0.000 0.297 136 G HA3 0.331 4.289 3.960 -0.004 0.000 0.297 136 G C -1.636 173.286 174.900 0.036 0.000 1.422 136 G CA -0.667 44.644 45.100 0.352 0.000 0.942 136 G HN 0.531 nan 8.290 nan 0.000 0.510 137 R N 0.702 121.187 120.500 -0.026 0.000 2.643 137 R HA 0.847 5.184 4.340 -0.004 0.000 0.272 137 R C -0.920 175.131 176.300 -0.415 0.000 0.995 137 R CA -0.407 55.583 56.100 -0.184 0.000 1.032 137 R CB 1.835 32.137 30.300 0.004 0.000 1.126 137 R HN 0.361 nan 8.270 nan 0.000 0.505 138 V N 0.168 119.830 119.914 -0.421 0.000 3.103 138 V HA 0.588 4.706 4.120 -0.004 0.000 0.311 138 V C -1.132 174.841 176.094 -0.201 0.000 1.322 138 V CA -0.767 61.307 62.300 -0.375 0.000 1.063 138 V CB 2.683 34.181 31.823 -0.541 0.000 1.090 138 V HN 1.042 nan 8.190 nan 0.000 0.462 139 T N -0.827 113.646 114.554 -0.134 0.000 3.159 139 T HA 0.768 5.116 4.350 -0.004 0.000 0.343 139 T C -0.502 174.113 174.700 -0.142 0.000 1.364 139 T CA -0.269 61.738 62.100 -0.156 0.000 1.102 139 T CB 1.644 70.416 68.868 -0.159 0.000 1.263 139 T HN 1.580 nan 8.240 nan 0.000 0.477 140 G N 0.344 109.019 108.800 -0.210 0.000 2.633 140 G HA2 0.444 4.401 3.960 -0.004 0.000 0.299 140 G HA3 0.444 4.401 3.960 -0.004 0.000 0.299 140 G C -0.546 174.304 174.900 -0.083 0.000 1.501 140 G CA -0.880 44.156 45.100 -0.107 0.000 0.887 140 G HN 0.715 nan 8.290 nan 0.000 0.561 141 W N 2.281 123.601 121.300 0.033 0.000 3.310 141 W HA 0.207 4.865 4.660 -0.004 0.000 0.259 141 W C 1.418 177.965 176.519 0.047 0.000 1.324 141 W CA -0.003 57.355 57.345 0.020 0.000 1.636 141 W CB 0.138 29.605 29.460 0.012 0.000 1.104 141 W HN 0.828 nan 8.180 nan 0.000 0.722 142 G N 1.617 110.563 108.800 0.245 0.000 2.378 142 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.334 142 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.334 142 G C 0.721 175.715 174.900 0.156 0.000 1.339 142 G CA -0.130 45.088 45.100 0.197 0.000 1.158 142 G HN 0.028 nan 8.290 nan 0.000 0.636 143 N N -1.080 117.701 118.700 0.136 0.000 2.260 143 N HA 0.340 5.078 4.740 -0.004 0.000 0.270 143 N C 0.240 175.803 175.510 0.087 0.000 1.281 143 N CA 0.765 53.881 53.050 0.109 0.000 0.918 143 N CB -0.117 38.434 38.487 0.106 0.000 1.028 143 N HN 0.719 nan 8.380 nan 0.000 0.482 144 L N -3.111 118.155 121.223 0.071 0.000 2.664 144 L HA 0.375 4.713 4.340 -0.004 0.000 0.239 144 L C -0.809 176.083 176.870 0.038 0.000 1.198 144 L CA -0.793 54.079 54.840 0.053 0.000 0.976 144 L CB -0.496 41.590 42.059 0.046 0.000 1.149 144 L HN 0.701 nan 8.230 nan 0.000 0.614 145 K N -0.599 119.820 120.400 0.033 0.000 4.523 145 K HA 0.102 4.420 4.320 -0.004 0.000 0.573 145 K C -1.765 174.832 176.600 -0.006 0.000 1.077 145 K CA -0.762 55.529 56.287 0.008 0.000 0.940 145 K CB 0.391 32.893 32.500 0.003 0.000 1.511 145 K HN 0.285 nan 8.250 nan 0.000 0.663 146 E N 2.989 123.156 120.200 -0.055 0.000 1.892 146 E HA 0.015 4.362 4.350 -0.004 0.000 0.271 146 E C 0.771 177.279 176.600 -0.153 0.000 1.146 146 E CA 0.386 56.716 56.400 -0.117 0.000 1.096 146 E CB 0.628 30.213 29.700 -0.193 0.000 1.155 146 E HN 0.761 nan 8.360 nan 0.000 0.458 147 T N 0.579 115.117 114.554 -0.028 0.000 1.975 147 T HA -0.275 4.073 4.350 -0.004 0.000 0.159 147 T C 1.217 175.955 174.700 0.063 0.000 1.813 147 T CA 1.792 63.927 62.100 0.058 0.000 0.950 147 T CB -1.096 67.886 68.868 0.191 0.000 0.807 147 T HN 0.750 nan 8.240 nan 0.000 0.412 148 W N 2.394 123.710 121.300 0.027 0.000 2.264 148 W HA 0.575 5.233 4.660 -0.005 0.000 0.445 148 W C -0.216 176.314 176.519 0.019 0.000 0.720 148 W CA -1.340 56.018 57.345 0.021 0.000 2.352 148 W CB -1.252 28.220 29.460 0.020 0.000 0.851 148 W HN 0.116 nan 8.180 nan 0.000 0.582 149 K N 1.475 121.884 120.400 0.015 0.000 2.558 149 K HA -0.097 4.220 4.320 -0.004 0.000 0.269 149 K C 1.134 177.750 176.600 0.027 0.000 0.999 149 K CA 1.474 57.773 56.287 0.022 0.000 1.103 149 K CB 0.239 32.752 32.500 0.022 0.000 0.800 149 K HN 0.371 nan 8.250 nan 0.000 0.475 150 G N 2.366 111.187 108.800 0.035 0.000 2.853 150 G HA2 0.011 3.969 3.960 -0.004 0.000 0.202 150 G HA3 0.011 3.969 3.960 -0.004 0.000 0.202 150 G C -0.593 174.341 174.900 0.058 0.000 1.118 150 G CA -0.092 45.034 45.100 0.043 0.000 0.831 150 G HN 0.526 nan 8.290 nan 0.000 0.613 151 Q N 1.579 121.416 119.800 0.062 0.000 2.322 151 Q HA 0.422 4.759 4.340 -0.004 0.000 0.265 151 Q C -2.385 173.664 176.000 0.081 0.000 0.985 151 Q CA -1.932 53.919 55.803 0.080 0.000 0.849 151 Q CB 2.787 31.572 28.738 0.079 0.000 1.274 151 Q HN 0.214 nan 8.270 nan 0.000 0.449 152 P HA 0.044 nan 4.420 nan 0.000 0.271 152 P C -0.459 176.909 177.300 0.112 0.000 1.244 152 P CA -0.164 62.996 63.100 0.100 0.000 0.793 152 P CB 1.031 32.801 31.700 0.118 0.000 0.984 153 S N -1.369 114.387 115.700 0.092 0.000 2.506 153 S HA 0.225 4.692 4.470 -0.004 0.000 0.219 153 S C 0.662 175.326 174.600 0.108 0.000 1.031 153 S CA -0.113 58.136 58.200 0.081 0.000 0.911 153 S CB 0.397 63.628 63.200 0.052 0.000 0.812 153 S HN 0.318 nan 8.310 nan 0.000 0.497 154 V N 1.912 121.888 119.914 0.104 0.000 3.012 154 V HA 0.368 4.486 4.120 -0.004 0.000 0.307 154 V C -0.967 175.074 176.094 -0.088 0.000 1.166 154 V CA -1.179 61.138 62.300 0.028 0.000 0.974 154 V CB 2.251 33.910 31.823 -0.274 0.000 1.040 154 V HN 0.319 nan 8.190 nan 0.000 0.428 155 L N 4.606 125.602 121.223 -0.379 0.000 2.714 155 L HA -0.042 4.296 4.340 -0.004 0.000 0.301 155 L C 0.153 176.744 176.870 -0.465 0.000 1.248 155 L CA 1.367 55.620 54.840 -0.978 0.000 0.885 155 L CB 0.156 41.547 42.059 -1.115 0.000 1.143 155 L HN 0.652 nan 8.230 nan 0.000 0.500 156 Q N 3.594 123.182 119.800 -0.353 0.000 2.266 156 Q HA 0.440 4.777 4.340 -0.004 0.000 0.261 156 Q C -0.753 175.145 176.000 -0.170 0.000 0.985 156 Q CA -0.850 54.839 55.803 -0.190 0.000 0.873 156 Q CB 1.939 30.618 28.738 -0.098 0.000 1.306 156 Q HN 0.504 nan 8.270 nan 0.000 0.447 157 V N 1.453 121.298 119.914 -0.115 0.000 2.649 157 V HA 0.408 4.526 4.120 -0.004 0.000 0.292 157 V C -0.078 175.976 176.094 -0.066 0.000 1.055 157 V CA -0.279 61.967 62.300 -0.090 0.000 1.023 157 V CB 1.586 33.375 31.823 -0.056 0.000 0.992 157 V HN 0.527 nan 8.190 nan 0.000 0.480 158 V N 4.900 124.770 119.914 -0.075 0.000 2.775 158 V HA 0.544 4.661 4.120 -0.004 0.000 0.295 158 V C -1.689 174.352 176.094 -0.088 0.000 1.226 158 V CA -0.678 61.584 62.300 -0.063 0.000 0.934 158 V CB 2.338 34.115 31.823 -0.077 0.000 1.056 158 V HN 1.111 nan 8.190 nan 0.000 0.436 159 N N 6.271 124.959 118.700 -0.021 0.000 2.249 159 N HA 0.893 5.630 4.740 -0.004 0.000 0.296 159 N C -1.189 174.358 175.510 0.061 0.000 1.051 159 N CA -0.728 52.321 53.050 -0.000 0.000 0.815 159 N CB 2.046 40.565 38.487 0.054 0.000 1.487 159 N HN 0.699 nan 8.380 nan 0.000 0.475 160 L N -3.229 118.033 121.223 0.065 0.000 2.582 160 L HA 0.790 5.128 4.340 -0.004 0.000 0.257 160 L C -3.062 173.859 176.870 0.085 0.000 0.974 160 L CA -1.823 53.073 54.840 0.092 0.000 0.851 160 L CB 1.536 43.678 42.059 0.139 0.000 1.424 160 L HN 0.310 nan 8.230 nan 0.000 0.412 161 P HA 0.252 nan 4.420 nan 0.000 0.272 161 P C -0.544 176.698 177.300 -0.095 0.000 1.223 161 P CA 0.105 63.151 63.100 -0.089 0.000 0.784 161 P CB 1.007 32.569 31.700 -0.229 0.000 0.923 162 I N 1.739 122.232 120.570 -0.129 0.000 2.428 162 I HA 0.174 4.341 4.170 -0.004 0.000 0.289 162 I C 0.522 176.481 176.117 -0.263 0.000 1.019 162 I CA -0.627 60.526 61.300 -0.246 0.000 1.351 162 I CB 1.204 39.027 38.000 -0.296 0.000 1.412 162 I HN 0.044 nan 8.210 nan 0.000 0.513 163 V N 6.079 125.823 119.914 -0.283 0.000 2.513 163 V HA 0.170 4.288 4.120 -0.004 0.000 0.299 163 V C 0.132 176.085 176.094 -0.236 0.000 1.035 163 V CA -0.791 61.342 62.300 -0.278 0.000 0.889 163 V CB 1.878 33.491 31.823 -0.350 0.000 0.988 163 V HN 0.751 nan 8.190 nan 0.000 0.440 164 E N 5.629 125.710 120.200 -0.199 0.000 2.414 164 E HA 0.026 4.373 4.350 -0.004 0.000 0.263 164 E C 0.830 177.369 176.600 -0.102 0.000 1.000 164 E CA -0.176 56.135 56.400 -0.149 0.000 0.914 164 E CB 0.622 30.247 29.700 -0.124 0.000 0.948 164 E HN 0.563 nan 8.360 nan 0.000 0.444 165 R N 2.775 123.231 120.500 -0.072 0.000 2.162 165 R HA -0.214 4.124 4.340 -0.004 0.000 0.245 165 R C -0.715 175.598 176.300 0.021 0.000 1.129 165 R CA 2.409 58.499 56.100 -0.017 0.000 0.940 165 R CB -1.922 28.380 30.300 0.003 0.000 0.875 165 R HN 0.472 nan 8.270 nan 0.000 0.437 166 P HA -0.256 nan 4.420 nan 0.000 0.216 166 P C 1.510 178.851 177.300 0.068 0.000 1.167 166 P CA 1.858 64.981 63.100 0.038 0.000 0.933 166 P CB -0.161 31.548 31.700 0.014 0.000 0.793 167 V N -0.642 119.301 119.914 0.049 0.000 2.233 167 V HA -0.384 3.734 4.120 -0.004 0.000 0.252 167 V C 2.603 178.824 176.094 0.211 0.000 1.063 167 V CA 2.433 64.795 62.300 0.103 0.000 1.032 167 V CB -2.006 29.824 31.823 0.011 0.000 0.645 167 V HN 0.244 nan 8.190 nan 0.000 0.446 168 c N 0.180 118.878 118.600 0.164 0.000 2.359 168 c HA -0.268 4.300 4.570 -0.004 0.000 0.277 168 c C 2.842 177.149 174.090 0.363 0.000 1.192 168 c CA 1.812 58.303 56.329 0.270 0.000 1.759 168 c CB -1.180 41.362 42.510 0.054 0.000 2.038 168 c HN 0.587 nan 8.230 nan 0.000 0.448 169 K N 0.524 121.072 120.400 0.247 0.000 2.044 169 K HA -0.218 4.100 4.320 -0.004 0.000 0.210 169 K C 1.593 178.296 176.600 0.171 0.000 1.049 169 K CA 2.271 58.685 56.287 0.211 0.000 0.927 169 K CB -0.371 32.214 32.500 0.142 0.000 0.713 169 K HN 0.580 nan 8.250 nan 0.000 0.443 170 D N -0.107 120.382 120.400 0.148 0.000 2.084 170 D HA -0.119 4.518 4.640 -0.004 0.000 0.196 170 D C 1.753 178.126 176.300 0.121 0.000 0.985 170 D CA 1.746 55.816 54.000 0.116 0.000 0.826 170 D CB 0.154 41.015 40.800 0.103 0.000 0.978 170 D HN 0.165 nan 8.370 nan 0.000 0.456 171 S N -1.026 114.769 115.700 0.159 0.000 2.368 171 S HA -0.115 4.353 4.470 -0.004 0.000 0.225 171 S C 1.354 176.014 174.600 0.099 0.000 1.030 171 S CA 0.710 58.975 58.200 0.109 0.000 0.999 171 S CB -0.728 62.521 63.200 0.081 0.000 0.844 171 S HN 0.195 nan 8.310 nan 0.000 0.459 172 T N 1.484 116.141 114.554 0.172 0.000 2.926 172 T HA 0.261 4.608 4.350 -0.004 0.000 0.307 172 T C 0.813 175.575 174.700 0.103 0.000 1.059 172 T CA -0.131 62.059 62.100 0.150 0.000 1.122 172 T CB 0.646 69.655 68.868 0.235 0.000 0.972 172 T HN 0.260 nan 8.240 nan 0.000 0.545 173 R N 2.902 123.444 120.500 0.070 0.000 2.437 173 R HA 0.291 4.629 4.340 -0.004 0.000 0.257 173 R C -0.171 176.128 176.300 -0.002 0.000 0.927 173 R CA 0.078 56.197 56.100 0.031 0.000 1.078 173 R CB -0.026 30.283 30.300 0.015 0.000 1.161 173 R HN 0.435 nan 8.270 nan 0.000 0.529 174 I N 1.167 121.738 120.570 0.002 0.000 2.498 174 I HA 0.350 4.518 4.170 -0.004 0.000 0.301 174 I C 0.391 176.509 176.117 0.002 0.000 0.984 174 I CA -1.080 60.179 61.300 -0.068 0.000 1.204 174 I CB 1.278 39.148 38.000 -0.217 0.000 1.362 174 I HN 0.079 nan 8.210 nan 0.000 0.471 175 R N 6.095 126.575 120.500 -0.034 0.000 2.543 175 R HA 0.052 4.389 4.340 -0.004 0.000 0.348 175 R C 0.253 176.596 176.300 0.072 0.000 0.981 175 R CA -0.276 55.828 56.100 0.007 0.000 1.019 175 R CB -0.140 30.139 30.300 -0.035 0.000 0.944 175 R HN 0.507 nan 8.270 nan 0.000 0.425 176 I N 0.917 121.572 120.570 0.141 0.000 3.194 176 I HA 0.221 4.388 4.170 -0.004 0.000 0.283 176 I C -0.079 176.139 176.117 0.169 0.000 1.199 176 I CA 0.163 61.604 61.300 0.234 0.000 1.328 176 I CB 0.570 38.728 38.000 0.263 0.000 1.404 176 I HN 0.405 nan 8.210 nan 0.000 0.618 177 T N 2.114 116.790 114.554 0.202 0.000 2.864 177 T HA 0.256 4.603 4.350 -0.004 0.000 0.299 177 T C 0.087 174.890 174.700 0.172 0.000 1.166 177 T CA -0.211 61.980 62.100 0.152 0.000 1.007 177 T CB 1.838 70.790 68.868 0.140 0.000 1.219 177 T HN 0.578 nan 8.240 nan 0.000 0.506 178 D N 0.250 120.742 120.400 0.154 0.000 2.323 178 D HA 0.053 4.691 4.640 -0.004 0.000 0.209 178 D C 1.603 178.073 176.300 0.284 0.000 0.973 178 D CA 0.538 54.652 54.000 0.189 0.000 0.874 178 D CB 0.215 41.105 40.800 0.149 0.000 0.930 178 D HN 0.235 nan 8.370 nan 0.000 0.521 179 N N -0.343 118.495 118.700 0.229 0.000 2.333 179 N HA 0.032 4.769 4.740 -0.004 0.000 0.178 179 N C 0.684 176.308 175.510 0.191 0.000 1.018 179 N CA 0.224 53.420 53.050 0.243 0.000 0.882 179 N CB 0.152 38.726 38.487 0.144 0.000 0.984 179 N HN 0.257 nan 8.380 nan 0.000 0.434 180 M N 0.533 120.235 119.600 0.171 0.000 2.267 180 M HA 0.339 4.817 4.480 -0.004 0.000 0.303 180 M C -1.378 174.971 176.300 0.080 0.000 1.164 180 M CA -0.448 54.923 55.300 0.118 0.000 1.060 180 M CB 0.672 33.486 32.600 0.356 0.000 1.455 180 M HN 0.047 nan 8.290 nan 0.000 0.483 181 F N 0.838 120.771 119.950 -0.029 0.000 2.654 181 F HA 0.423 4.948 4.527 -0.004 0.000 0.315 181 F C -0.773 174.630 175.800 -0.662 0.000 1.042 181 F CA -2.079 55.707 58.000 -0.356 0.000 1.048 181 F CB -0.926 37.940 39.000 -0.224 0.000 1.287 181 F HN 0.848 nan 8.300 nan 0.000 0.501 182 c N 1.913 120.044 118.600 -0.781 0.000 2.694 182 c HA 1.021 5.588 4.570 -0.004 0.000 0.324 182 c C 0.422 174.520 174.090 0.014 0.000 1.813 182 c CA 0.071 56.002 56.329 -0.663 0.000 2.009 182 c CB 0.629 42.715 42.510 -0.707 0.000 1.939 182 c HN 2.540 nan 8.230 nan 0.000 0.551 183 A N -0.841 122.052 122.820 0.121 0.000 2.068 183 A HA 0.461 4.778 4.320 -0.004 0.000 0.274 183 A C -1.579 176.121 177.584 0.193 0.000 0.977 183 A CA -0.331 51.768 52.037 0.103 0.000 0.824 183 A CB -0.729 18.399 19.000 0.213 0.000 0.867 183 A HN 0.999 nan 8.150 nan 0.000 0.338 184 Y N 2.509 122.869 120.300 0.099 0.000 2.417 184 Y HA 0.412 4.959 4.550 -0.005 0.000 0.336 184 Y C 1.198 177.159 175.900 0.102 0.000 0.961 184 Y CA -0.372 57.767 58.100 0.066 0.000 1.215 184 Y CB 1.695 40.201 38.460 0.077 0.000 1.120 184 Y HN 0.751 nan 8.280 nan 0.000 0.499 185 K N 2.111 122.593 120.400 0.138 0.000 2.589 185 K HA -0.146 4.172 4.320 -0.004 0.000 0.195 185 K C -0.029 176.698 176.600 0.211 0.000 1.042 185 K CA 0.564 56.952 56.287 0.167 0.000 0.940 185 K CB -0.248 32.293 32.500 0.068 0.000 0.776 185 K HN 0.421 nan 8.250 nan 0.000 0.487 186 K N 1.497 121.511 120.400 -0.642 0.000 5.423 186 K HA -0.259 4.058 4.320 -0.004 0.000 0.410 186 K C -0.131 176.138 176.600 -0.551 0.000 0.929 186 K CA 0.502 56.284 56.287 -0.841 0.000 1.129 186 K CB -0.560 30.964 32.500 -1.627 0.000 1.934 186 K HN 0.317 nan 8.250 nan 0.000 0.348 187 R N 0.129 120.505 120.500 -0.205 0.000 3.141 187 R HA 0.313 4.650 4.340 -0.004 0.000 0.244 187 R C 0.759 177.070 176.300 0.018 0.000 1.161 187 R CA 0.911 56.987 56.100 -0.040 0.000 1.091 187 R CB 0.205 30.494 30.300 -0.017 0.000 0.957 187 R HN 0.832 nan 8.270 nan 0.000 0.512 188 G N 0.374 109.210 108.800 0.061 0.000 2.697 188 G HA2 0.105 4.063 3.960 -0.004 0.000 0.686 188 G HA3 0.105 4.063 3.960 -0.004 0.000 0.686 188 G C -1.593 173.389 174.900 0.137 0.000 1.179 188 G CA -0.198 44.952 45.100 0.082 0.000 0.765 188 G HN 0.747 nan 8.290 nan 0.000 0.649 189 D N -0.531 119.946 120.400 0.128 0.000 2.926 189 D HA 0.687 5.324 4.640 -0.004 0.000 0.272 189 D C 0.269 176.665 176.300 0.160 0.000 1.172 189 D CA 0.674 54.779 54.000 0.175 0.000 0.731 189 D CB 0.559 41.468 40.800 0.182 0.000 1.282 189 D HN 1.758 nan 8.370 nan 0.000 0.430 190 A N 0.385 123.343 122.820 0.229 0.000 2.466 190 A HA 0.530 4.848 4.320 -0.004 0.000 0.238 190 A C 0.267 177.947 177.584 0.161 0.000 1.074 190 A CA 0.172 52.343 52.037 0.222 0.000 0.774 190 A CB 0.128 19.350 19.000 0.371 0.000 1.015 190 A HN 0.803 nan 8.150 nan 0.000 0.498 191 c N 0.647 119.336 118.600 0.148 0.000 3.285 191 c HA 0.543 5.110 4.570 -0.004 0.000 0.320 191 c C -0.595 173.584 174.090 0.149 0.000 1.411 191 c CA -0.788 55.618 56.329 0.129 0.000 1.429 191 c CB 1.178 43.750 42.510 0.104 0.000 1.812 191 c HN 0.936 nan 8.230 nan 0.000 0.454 192 E N 1.314 121.600 120.200 0.142 0.000 3.025 192 E HA 0.218 4.565 4.350 -0.004 0.000 0.248 192 E C 1.152 177.852 176.600 0.167 0.000 0.938 192 E CA 1.405 57.901 56.400 0.159 0.000 0.958 192 E CB -0.405 29.385 29.700 0.149 0.000 0.898 192 E HN 1.466 nan 8.360 nan 0.000 0.537 193 G N 4.268 113.184 108.800 0.194 0.000 2.253 193 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.251 193 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.251 193 G C 0.491 175.514 174.900 0.205 0.000 0.998 193 G CA 0.287 45.504 45.100 0.195 0.000 0.621 193 G HN 0.531 nan 8.290 nan 0.000 0.524 194 D N 1.664 122.183 120.400 0.199 0.000 2.371 194 D HA 0.292 4.929 4.640 -0.004 0.000 0.234 194 D C 1.559 177.987 176.300 0.214 0.000 1.049 194 D CA 0.885 55.000 54.000 0.191 0.000 0.907 194 D CB 0.124 41.022 40.800 0.164 0.000 0.891 194 D HN 0.482 nan 8.370 nan 0.000 0.531 195 S N -0.796 115.046 115.700 0.237 0.000 2.606 195 S HA 0.375 4.843 4.470 -0.004 0.000 0.257 195 S C 1.826 176.527 174.600 0.168 0.000 1.327 195 S CA 0.090 58.436 58.200 0.243 0.000 0.984 195 S CB 0.821 64.188 63.200 0.277 0.000 0.941 195 S HN 0.399 nan 8.310 nan 0.000 0.576 196 G N -0.099 108.786 108.800 0.141 0.000 2.257 196 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.267 196 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.267 196 G C 0.539 175.541 174.900 0.171 0.000 0.984 196 G CA 0.356 45.532 45.100 0.126 0.000 0.626 196 G HN 1.116 nan 8.290 nan 0.000 0.540 197 G N 0.546 109.458 108.800 0.187 0.000 2.647 197 G HA2 0.491 4.448 3.960 -0.004 0.000 0.271 197 G HA3 0.491 4.448 3.960 -0.004 0.000 0.271 197 G C -2.228 172.775 174.900 0.171 0.000 1.300 197 G CA 0.070 45.269 45.100 0.166 0.000 0.997 197 G HN 0.485 nan 8.290 nan 0.000 0.533 198 P HA 0.286 nan 4.420 nan 0.000 0.306 198 P C -1.452 175.892 177.300 0.074 0.000 1.415 198 P CA -0.724 62.445 63.100 0.115 0.000 0.959 198 P CB 1.541 33.281 31.700 0.067 0.000 1.003 199 F N 5.896 125.886 119.950 0.066 0.000 2.567 199 F HA 0.154 4.679 4.527 -0.004 0.000 0.352 199 F C 0.657 176.485 175.800 0.047 0.000 1.229 199 F CA -0.817 57.188 58.000 0.007 0.000 1.228 199 F CB -0.173 38.819 39.000 -0.014 0.000 1.568 199 F HN 0.097 nan 8.300 nan 0.000 0.634 200 V N 4.679 124.668 119.914 0.125 0.000 2.963 200 V HA 0.456 4.573 4.120 -0.004 0.000 0.306 200 V C -0.332 175.987 176.094 0.375 0.000 1.077 200 V CA -0.242 62.190 62.300 0.219 0.000 1.124 200 V CB 1.122 33.021 31.823 0.127 0.000 0.987 200 V HN 0.727 nan 8.190 nan 0.000 0.487 201 M N 4.146 124.003 119.600 0.427 0.000 2.323 201 M HA 0.383 4.860 4.480 -0.004 0.000 0.278 201 M C -0.827 175.473 176.300 0.001 0.000 1.069 201 M CA -0.193 55.252 55.300 0.241 0.000 0.950 201 M CB 1.951 34.645 32.600 0.156 0.000 1.879 201 M HN 0.821 nan 8.290 nan 0.000 0.491 202 K N 1.226 121.306 120.400 -0.534 0.000 2.249 202 K HA 0.510 4.827 4.320 -0.004 0.000 0.280 202 K C 0.417 176.675 176.600 -0.569 0.000 1.033 202 K CA -0.053 55.608 56.287 -1.043 0.000 0.946 202 K CB 1.377 32.779 32.500 -1.829 0.000 1.005 202 K HN 0.734 nan 8.250 nan 0.000 0.469 203 S N 3.250 118.635 115.700 -0.525 0.000 2.184 203 S HA -0.120 4.347 4.470 -0.004 0.000 0.159 203 S C 0.419 174.819 174.600 -0.334 0.000 1.364 203 S CA 0.889 58.861 58.200 -0.379 0.000 2.236 203 S CB -0.432 62.504 63.200 -0.441 0.000 0.365 203 S HN 0.974 nan 8.310 nan 0.000 0.359 204 N N 2.381 120.983 118.700 -0.164 0.000 2.405 204 N HA -0.333 4.404 4.740 -0.004 0.000 0.255 204 N C 0.271 175.682 175.510 -0.165 0.000 1.039 204 N CA 0.816 53.782 53.050 -0.140 0.000 0.852 204 N CB -1.627 36.786 38.487 -0.124 0.000 1.081 204 N HN 0.794 nan 8.380 nan 0.000 0.602 205 N N -1.413 117.161 118.700 -0.209 0.000 2.627 205 N HA -0.299 4.438 4.740 -0.004 0.000 0.248 205 N C -0.747 174.578 175.510 -0.308 0.000 1.173 205 N CA 1.404 54.300 53.050 -0.257 0.000 0.741 205 N CB -1.204 37.187 38.487 -0.159 0.000 1.128 205 N HN 0.594 nan 8.380 nan 0.000 0.562 206 R N -1.162 119.149 120.500 -0.315 0.000 2.580 206 R HA 0.326 4.664 4.340 -0.004 0.000 0.267 206 R C -0.113 175.927 176.300 -0.433 0.000 1.125 206 R CA -0.139 55.804 56.100 -0.262 0.000 1.188 206 R CB 0.316 30.454 30.300 -0.271 0.000 1.155 206 R HN 0.150 nan 8.270 nan 0.000 0.586 207 W N 0.575 121.753 121.300 -0.203 0.000 2.520 207 W HA 0.376 5.034 4.660 -0.004 0.000 0.323 207 W C -0.545 175.852 176.519 -0.205 0.000 1.062 207 W CA -0.188 57.035 57.345 -0.203 0.000 1.215 207 W CB 0.894 30.245 29.460 -0.182 0.000 1.340 207 W HN 0.361 nan 8.180 nan 0.000 0.516 208 Y N 2.459 122.796 120.300 0.063 0.000 2.331 208 Y HA 0.174 4.721 4.550 -0.005 0.000 0.326 208 Y C 0.074 175.995 175.900 0.036 0.000 1.020 208 Y CA -1.315 56.783 58.100 -0.003 0.000 1.136 208 Y CB 1.914 40.363 38.460 -0.018 0.000 1.157 208 Y HN 0.241 nan 8.280 nan 0.000 0.444 209 Q N 4.178 124.060 119.800 0.136 0.000 2.267 209 Q HA 0.252 4.590 4.340 -0.004 0.000 0.255 209 Q C -0.211 175.890 176.000 0.168 0.000 0.923 209 Q CA -0.381 55.502 55.803 0.133 0.000 0.925 209 Q CB 1.079 29.845 28.738 0.045 0.000 1.195 209 Q HN 0.809 nan 8.270 nan 0.000 0.417 210 M N 1.933 121.676 119.600 0.239 0.000 2.304 210 M HA 0.326 4.803 4.480 -0.004 0.000 0.281 210 M C 0.316 176.850 176.300 0.389 0.000 1.014 210 M CA 0.238 55.680 55.300 0.236 0.000 1.054 210 M CB 1.047 33.721 32.600 0.123 0.000 1.551 210 M HN 0.572 nan 8.290 nan 0.000 0.548 211 G N 1.242 110.311 108.800 0.448 0.000 2.682 211 G HA2 0.660 4.617 3.960 -0.004 0.000 0.300 211 G HA3 0.660 4.617 3.960 -0.004 0.000 0.300 211 G C -1.444 173.716 174.900 0.433 0.000 1.391 211 G CA -0.452 44.942 45.100 0.489 0.000 0.990 211 G HN 0.082 nan 8.290 nan 0.000 0.501 212 I N 1.685 122.452 120.570 0.329 0.000 2.307 212 I HA 0.158 4.325 4.170 -0.004 0.000 0.289 212 I C 0.692 177.041 176.117 0.388 0.000 1.021 212 I CA -0.656 60.837 61.300 0.321 0.000 1.224 212 I CB 1.854 39.996 38.000 0.237 0.000 1.376 212 I HN 0.176 nan 8.210 nan 0.000 0.470 213 V N 6.199 126.416 119.914 0.506 0.000 2.691 213 V HA -0.162 3.955 4.120 -0.004 0.000 0.262 213 V C 1.564 177.861 176.094 0.339 0.000 0.954 213 V CA 1.230 63.852 62.300 0.537 0.000 1.171 213 V CB -0.630 31.467 31.823 0.457 0.000 0.957 213 V HN 1.041 nan 8.190 nan 0.000 0.466 214 S N 6.700 122.547 115.700 0.245 0.000 2.341 214 S HA 0.075 4.543 4.470 -0.004 0.000 0.216 214 S C 0.552 175.412 174.600 0.433 0.000 1.034 214 S CA 0.783 59.206 58.200 0.372 0.000 0.964 214 S CB 0.355 63.775 63.200 0.366 0.000 0.882 214 S HN 0.923 nan 8.310 nan 0.000 0.469 215 W N -0.760 120.542 121.300 0.003 0.000 2.803 215 W HA 0.574 5.231 4.660 -0.005 0.000 0.424 215 W C -0.891 175.587 176.519 -0.068 0.000 1.092 215 W CA -0.541 56.774 57.345 -0.050 0.000 1.184 215 W CB 0.472 29.855 29.460 -0.128 0.000 1.470 215 W HN 0.687 nan 8.180 nan 0.000 0.598 216 G N 1.090 109.870 108.800 -0.033 0.000 2.387 216 G HA2 0.358 4.315 3.960 -0.004 0.000 0.309 216 G HA3 0.358 4.315 3.960 -0.004 0.000 0.309 216 G C -1.551 173.401 174.900 0.088 0.000 1.641 216 G CA -0.884 43.926 45.100 -0.483 0.000 0.904 216 G HN 0.477 nan 8.290 nan 0.000 0.661 220 c N 0.819 119.439 118.600 0.033 0.000 2.508 220 c HA 0.812 5.379 4.570 -0.004 0.000 0.330 220 c C 0.533 174.644 174.090 0.036 0.000 1.435 220 c CA -0.301 56.056 56.329 0.046 0.000 1.712 220 c CB -2.147 40.393 42.510 0.051 0.000 2.741 220 c HN 0.588 nan 8.230 nan 0.000 0.562 221 R N 0.267 120.778 120.500 0.018 0.000 3.791 221 R HA 0.058 4.395 4.340 -0.004 0.000 0.261 221 R C -1.865 174.421 176.300 -0.023 0.000 0.979 221 R CA -0.555 55.540 56.100 -0.009 0.000 1.020 221 R CB 0.290 30.571 30.300 -0.033 0.000 1.256 221 R HN 0.302 nan 8.270 nan 0.000 0.563 222 D N 1.966 122.367 120.400 0.002 0.000 2.383 222 D HA 0.145 4.782 4.640 -0.004 0.000 0.275 222 D C 1.142 177.424 176.300 -0.030 0.000 1.344 222 D CA 2.058 56.072 54.000 0.024 0.000 0.984 222 D CB 0.887 41.708 40.800 0.034 0.000 1.104 222 D HN 0.832 nan 8.370 nan 0.000 0.524 223 G N 2.106 110.858 108.800 -0.080 0.000 2.238 223 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.217 223 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.217 223 G C 0.369 174.838 174.900 -0.719 0.000 0.996 223 G CA -0.371 44.609 45.100 -0.200 0.000 0.632 223 G HN 0.339 nan 8.290 nan 0.000 0.503 224 K N 0.481 120.502 120.400 -0.631 0.000 2.138 224 K HA 0.790 5.107 4.320 -0.004 0.000 0.263 224 K C -0.923 175.248 176.600 -0.716 0.000 0.965 224 K CA -0.802 55.094 56.287 -0.652 0.000 0.868 224 K CB 1.017 33.370 32.500 -0.245 0.000 1.083 224 K HN 0.337 nan 8.250 nan 0.000 0.443 225 Y N -1.294 119.074 120.300 0.113 0.000 2.492 225 Y HA 0.477 5.024 4.550 -0.005 0.000 0.346 225 Y C 0.856 176.820 175.900 0.106 0.000 0.997 225 Y CA -1.590 56.591 58.100 0.135 0.000 1.025 225 Y CB 1.289 39.831 38.460 0.137 0.000 1.263 225 Y HN 0.635 nan 8.280 nan 0.000 0.454 226 G N 1.362 110.283 108.800 0.203 0.000 2.594 226 G HA2 0.358 4.315 3.960 -0.004 0.000 0.243 226 G HA3 0.358 4.315 3.960 -0.004 0.000 0.243 226 G C -1.281 173.368 174.900 -0.419 0.000 1.229 226 G CA -0.005 45.007 45.100 -0.146 0.000 0.843 226 G HN 0.307 nan 8.290 nan 0.000 0.578 227 F N -0.417 118.760 119.950 -1.288 0.000 2.507 227 F HA 0.633 5.157 4.527 -0.005 0.000 0.327 227 F C -0.517 174.505 175.800 -1.297 0.000 1.068 227 F CA -1.129 56.225 58.000 -1.076 0.000 0.965 227 F CB 2.159 40.683 39.000 -0.793 0.000 1.192 227 F HN 0.358 nan 8.300 nan 0.000 0.476 228 Y N -0.698 119.461 120.300 -0.235 0.000 2.457 228 Y HA 0.432 4.979 4.550 -0.005 0.000 0.343 228 Y C 0.187 175.501 175.900 -0.976 0.000 0.994 228 Y CA -1.543 56.344 58.100 -0.354 0.000 1.031 228 Y CB 0.998 39.460 38.460 0.004 0.000 1.246 228 Y HN 0.464 nan 8.280 nan 0.000 0.449 229 T N 1.197 115.606 114.554 -0.241 0.000 2.855 229 T HA -0.093 4.254 4.350 -0.004 0.000 0.322 229 T C -0.269 174.335 174.700 -0.160 0.000 1.088 229 T CA 0.188 62.193 62.100 -0.160 0.000 1.104 229 T CB 0.082 69.004 68.868 0.092 0.000 0.996 229 T HN 0.585 nan 8.240 nan 0.000 0.549 230 H N 2.230 121.313 119.070 0.021 0.000 2.702 230 H HA 0.363 4.917 4.556 -0.005 0.000 0.252 230 H C 1.006 176.492 175.328 0.263 0.000 1.493 230 H CA -1.145 55.119 56.048 0.360 0.000 1.273 230 H CB -0.842 29.152 29.762 0.387 0.000 1.537 230 H HN 0.383 nan 8.280 nan 0.000 0.547 231 V N 4.261 124.464 119.914 0.480 0.000 2.248 231 V HA -0.414 3.703 4.120 -0.004 0.000 0.254 231 V C 2.076 178.277 176.094 0.178 0.000 1.050 231 V CA 2.603 65.081 62.300 0.297 0.000 1.063 231 V CB -1.051 30.934 31.823 0.270 0.000 0.688 231 V HN 0.605 nan 8.190 nan 0.000 0.474 232 F N 0.563 120.529 119.950 0.028 0.000 2.043 232 F HA -0.276 4.248 4.527 -0.005 0.000 0.297 232 F C 2.689 178.359 175.800 -0.217 0.000 1.118 232 F CA 2.551 60.488 58.000 -0.105 0.000 1.202 232 F CB -0.539 38.417 39.000 -0.072 0.000 0.965 232 F HN -0.035 nan 8.300 nan 0.000 0.482 233 R N -0.097 120.124 120.500 -0.466 0.000 2.133 233 R HA -0.173 4.165 4.340 -0.004 0.000 0.247 233 R C 1.692 177.865 176.300 -0.212 0.000 1.151 233 R CA 1.658 57.519 56.100 -0.398 0.000 0.971 233 R CB -0.363 29.634 30.300 -0.504 0.000 0.866 233 R HN 0.374 nan 8.270 nan 0.000 0.447 234 L N -0.223 120.928 121.223 -0.119 0.000 2.769 234 L HA 0.122 4.460 4.340 -0.004 0.000 0.240 234 L C 1.752 178.642 176.870 0.034 0.000 1.163 234 L CA -0.055 54.791 54.840 0.011 0.000 0.962 234 L CB 0.134 42.252 42.059 0.097 0.000 1.258 234 L HN 0.103 nan 8.230 nan 0.000 0.513 235 K N 1.794 122.119 120.400 -0.124 0.000 2.097 235 K HA -0.204 4.114 4.320 -0.004 0.000 0.206 235 K C 2.067 178.564 176.600 -0.173 0.000 1.049 235 K CA 1.578 57.772 56.287 -0.156 0.000 0.933 235 K CB 0.200 32.493 32.500 -0.344 0.000 0.717 235 K HN 0.346 nan 8.250 nan 0.000 0.442 236 K N -0.225 120.048 120.400 -0.212 0.000 2.015 236 K HA -0.265 4.052 4.320 -0.004 0.000 0.220 236 K C 1.956 178.498 176.600 -0.096 0.000 1.055 236 K CA 1.906 58.095 56.287 -0.164 0.000 0.951 236 K CB -1.318 31.107 32.500 -0.125 0.000 0.725 236 K HN 0.324 nan 8.250 nan 0.000 0.449 237 W N 2.179 123.326 121.300 -0.255 0.000 2.290 237 W HA -0.266 4.391 4.660 -0.005 0.000 0.318 237 W C 1.698 178.032 176.519 -0.309 0.000 1.248 237 W CA 2.170 59.303 57.345 -0.352 0.000 1.263 237 W CB -0.449 28.665 29.460 -0.578 0.000 1.147 237 W HN 0.136 nan 8.180 nan 0.000 0.494 238 I N 0.623 121.009 120.570 -0.307 0.000 2.093 238 I HA -0.520 3.648 4.170 -0.004 0.000 0.239 238 I C 2.566 178.309 176.117 -0.623 0.000 1.026 238 I CA 2.525 63.476 61.300 -0.583 0.000 1.295 238 I CB -1.154 36.694 38.000 -0.254 0.000 1.007 238 I HN 0.155 nan 8.210 nan 0.000 0.401 239 Q N 0.817 120.367 119.800 -0.417 0.000 2.045 239 Q HA -0.238 4.100 4.340 -0.004 0.000 0.206 239 Q C 2.136 177.866 176.000 -0.449 0.000 0.991 239 Q CA 1.629 57.202 55.803 -0.383 0.000 0.851 239 Q CB -0.326 28.256 28.738 -0.261 0.000 0.911 239 Q HN 0.373 nan 8.270 nan 0.000 0.418 240 K N 0.383 120.531 120.400 -0.421 0.000 2.097 240 K HA -0.223 4.094 4.320 -0.004 0.000 0.214 240 K C 2.268 178.537 176.600 -0.553 0.000 1.052 240 K CA 1.970 58.011 56.287 -0.409 0.000 0.932 240 K CB -1.349 30.953 32.500 -0.330 0.000 0.716 240 K HN 0.434 nan 8.250 nan 0.000 0.455 241 V N 0.080 119.528 119.914 -0.777 0.000 2.323 241 V HA -0.197 3.920 4.120 -0.004 0.000 0.244 241 V C 2.409 177.998 176.094 -0.840 0.000 1.041 241 V CA 1.579 63.366 62.300 -0.854 0.000 1.025 241 V CB -0.939 30.250 31.823 -1.055 0.000 0.656 241 V HN 0.246 nan 8.190 nan 0.000 0.451 242 I N -0.145 119.857 120.570 -0.947 0.000 2.233 242 I HA -0.075 4.093 4.170 -0.004 0.000 0.243 242 I C 2.269 178.122 176.117 -0.440 0.000 1.093 242 I CA 1.948 62.671 61.300 -0.962 0.000 1.380 242 I CB -1.277 36.096 38.000 -1.045 0.000 1.067 242 I HN 0.120 nan 8.210 nan 0.000 0.413 243 D N 0.755 120.913 120.400 -0.404 0.000 2.172 243 D HA -0.271 4.366 4.640 -0.004 0.000 0.196 243 D C 2.113 178.254 176.300 -0.265 0.000 0.999 243 D CA 2.124 55.961 54.000 -0.271 0.000 0.856 243 D CB -0.100 40.545 40.800 -0.258 0.000 0.934 243 D HN 0.544 nan 8.370 nan 0.000 0.453 244 Q N -0.279 119.273 119.800 -0.413 0.000 2.008 244 Q HA -0.065 4.273 4.340 -0.004 0.000 0.196 244 Q C 1.226 176.961 176.000 -0.440 0.000 0.973 244 Q CA 1.345 56.799 55.803 -0.581 0.000 0.826 244 Q CB -0.288 27.826 28.738 -1.040 0.000 0.894 244 Q HN 0.199 nan 8.270 nan 0.000 0.439 245 F N 0.076 120.015 119.950 -0.019 0.000 2.653 245 F HA 0.483 5.008 4.527 -0.004 0.000 0.304 245 F C 1.116 177.138 175.800 0.370 0.000 1.092 245 F CA -0.230 57.871 58.000 0.168 0.000 1.279 245 F CB -0.226 38.916 39.000 0.237 0.000 1.044 245 F HN 0.100 nan 8.300 nan 0.000 0.564 246 G N 0.000 109.103 108.800 0.506 0.000 5.446 246 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 246 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 246 G CA 0.000 45.509 45.100 0.682 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925