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 2h6j_1_K DATA FIRST_RESID -44 DATA SEQUENCE NLSSFTDYLR GHAPELLXXX XXXXXXXXXX XXXXXXXXDL APHGXTTIVA DATA SEQUENCE LTYKGGVLLA GDRRATQGNL IASRDVEKVY VTDEYSAAGI AGTAGIAIEL DATA SEQUENCE VRLFAVELEH YEKIEGVPLT FDGKANRLAS MVRGNLGAAM QGLAVVPLLV DATA SEQUENCE GYDLDADDES RAGRIVSYDV VGGRYEERAG YHAVGSGSLA AKSALKKIYS DATA SEQUENCE PDSDEETALR AAIESLYDAA DDDSATGGPD LTRGIYPTAV TITQAGAVHV DATA SEQUENCE SEETTSELAR RIVA 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 -44 N HA 0.000 nan 4.740 nan 0.000 0.220 -44 N C 0.000 175.579 175.510 0.115 0.000 1.280 -44 N CA 0.000 53.134 53.050 0.139 0.000 0.885 -44 N CB 0.000 38.574 38.487 0.145 0.000 1.341 -43 L N -1.700 119.606 121.223 0.138 0.000 3.695 -43 L HA 0.771 5.111 4.340 0.000 0.000 0.349 -43 L C 1.465 178.458 176.870 0.206 0.000 1.304 -43 L CA 0.965 55.888 54.840 0.139 0.000 1.078 -43 L CB -0.899 41.234 42.059 0.124 0.000 1.440 -43 L HN 0.841 nan 8.230 nan 0.000 0.620 -42 S N -0.475 115.350 115.700 0.208 0.000 3.382 -42 S HA -0.140 4.330 4.470 0.000 0.000 0.293 -42 S C 0.657 175.525 174.600 0.448 0.000 1.262 -42 S CA 1.202 59.568 58.200 0.276 0.000 0.969 -42 S CB -1.692 61.559 63.200 0.085 0.000 1.136 -42 S HN 2.043 nan 8.310 nan 0.000 0.635 -41 S N 0.197 116.089 115.700 0.319 0.000 2.422 -41 S HA 0.570 5.040 4.470 0.000 0.000 0.298 -41 S C 0.681 175.387 174.600 0.177 0.000 1.118 -41 S CA -0.652 57.703 58.200 0.258 0.000 1.083 -41 S CB 0.300 63.597 63.200 0.161 0.000 0.971 -41 S HN 0.323 nan 8.310 nan 0.000 0.478 -40 F N 5.017 124.950 119.950 -0.027 0.000 2.134 -40 F HA -0.056 4.471 4.527 0.000 0.000 0.299 -40 F C 2.224 178.025 175.800 0.002 0.000 1.097 -40 F CA 2.240 60.092 58.000 -0.247 0.000 1.264 -40 F CB -0.992 37.843 39.000 -0.274 0.000 1.001 -40 F HN 0.630 nan 8.300 nan 0.000 0.479 -39 T N -0.025 114.498 114.554 -0.051 0.000 2.570 -39 T HA -0.320 4.030 4.350 0.000 0.000 0.266 -39 T C 1.557 176.177 174.700 -0.133 0.000 1.071 -39 T CA 2.149 64.187 62.100 -0.104 0.000 1.172 -39 T CB -0.712 68.178 68.868 0.037 0.000 0.864 -39 T HN 0.392 nan 8.240 nan 0.000 0.421 -38 D N -0.591 119.788 120.400 -0.035 0.000 2.228 -38 D HA -0.154 4.486 4.640 0.000 0.000 0.203 -38 D C 1.702 177.991 176.300 -0.019 0.000 0.988 -38 D CA 0.917 54.907 54.000 -0.017 0.000 0.864 -38 D CB -0.209 40.617 40.800 0.043 0.000 0.928 -38 D HN 0.557 nan 8.370 nan 0.000 0.469 -37 Y N 0.477 120.691 120.300 -0.143 0.000 2.200 -37 Y HA -0.046 4.504 4.550 0.000 0.000 0.290 -37 Y C 1.805 177.655 175.900 -0.083 0.000 1.137 -37 Y CA 1.322 59.382 58.100 -0.067 0.000 1.163 -37 Y CB -0.321 38.025 38.460 -0.191 0.000 0.988 -37 Y HN 0.012 nan 8.280 nan 0.000 0.518 -36 L N 0.096 121.079 121.223 -0.400 0.000 2.056 -36 L HA -0.186 4.154 4.340 0.000 0.000 0.207 -36 L C 3.010 179.696 176.870 -0.307 0.000 1.078 -36 L CA 1.546 56.140 54.840 -0.410 0.000 0.749 -36 L CB -1.278 40.585 42.059 -0.327 0.000 0.901 -36 L HN 0.199 nan 8.230 nan 0.000 0.433 -35 R N 0.785 121.149 120.500 -0.228 0.000 2.159 -35 R HA -0.206 4.134 4.340 0.000 0.000 0.252 -35 R C 2.127 178.291 176.300 -0.227 0.000 1.144 -35 R CA 2.202 58.196 56.100 -0.176 0.000 0.961 -35 R CB -2.257 27.970 30.300 -0.123 0.000 0.877 -35 R HN 0.571 nan 8.270 nan 0.000 0.444 -34 G N -2.659 105.946 108.800 -0.325 0.000 3.020 -34 G HA2 0.120 4.080 3.960 0.000 0.000 0.217 -34 G HA3 0.120 4.080 3.960 0.000 0.000 0.217 -34 G C 1.027 175.475 174.900 -0.753 0.000 1.144 -34 G CA 0.513 45.327 45.100 -0.478 0.000 0.760 -34 G HN 0.696 nan 8.290 nan 0.000 0.548 -33 H N -0.607 118.204 119.070 -0.432 0.000 3.170 -33 H HA 0.476 5.032 4.556 0.000 0.000 0.264 -33 H C 0.588 175.707 175.328 -0.348 0.000 1.113 -33 H CA 0.611 56.390 56.048 -0.449 0.000 1.194 -33 H CB 1.592 30.863 29.762 -0.817 0.000 1.553 -33 H HN 0.275 nan 8.280 nan 0.000 0.538 -32 A N 1.300 123.972 122.820 -0.247 0.000 3.068 -32 A HA 0.332 4.652 4.320 0.000 0.000 0.269 -32 A C -2.428 175.069 177.584 -0.145 0.000 1.259 -32 A CA -0.663 51.282 52.037 -0.153 0.000 0.938 -32 A CB 0.310 19.240 19.000 -0.117 0.000 1.433 -32 A HN -0.116 nan 8.150 nan 0.000 0.664 -31 P HA 0.033 nan 4.420 nan 0.000 0.223 -31 P C 1.326 178.583 177.300 -0.071 0.000 1.151 -31 P CA 1.844 64.880 63.100 -0.106 0.000 0.787 -31 P CB 0.335 31.975 31.700 -0.100 0.000 0.788 -30 E N -0.043 120.123 120.200 -0.057 0.000 2.381 -30 E HA 0.010 4.360 4.350 0.000 0.000 0.198 -30 E C 0.944 177.530 176.600 -0.024 0.000 1.204 -30 E CA 0.544 56.923 56.400 -0.034 0.000 0.998 -30 E CB -1.712 27.973 29.700 -0.024 0.000 1.080 -30 E HN 0.293 nan 8.360 nan 0.000 0.481 -29 L N -1.593 119.611 121.223 -0.032 0.000 3.429 -29 L HA 0.455 4.795 4.340 0.000 0.000 0.311 -29 L C 0.533 177.394 176.870 -0.015 0.000 1.274 -29 L CA -0.028 54.804 54.840 -0.013 0.000 1.037 -29 L CB 0.700 42.758 42.059 -0.002 0.000 1.433 -29 L HN 0.438 nan 8.230 nan 0.000 0.614 -5 L N -1.026 120.198 121.223 0.002 0.000 2.418 -5 L HA 0.839 5.179 4.340 0.000 0.000 0.218 -5 L C 1.497 178.369 176.870 0.003 0.000 1.125 -5 L CA 1.803 56.644 54.840 0.002 0.000 0.835 -5 L CB -0.683 41.377 42.059 0.001 0.000 0.953 -5 L HN 1.804 nan 8.230 nan 0.000 0.454 -4 A N -2.242 120.580 122.820 0.003 0.000 2.488 -4 A HA 0.670 4.990 4.320 0.000 0.000 0.295 -4 A C -1.488 176.099 177.584 0.006 0.000 1.045 -4 A CA -0.452 51.588 52.037 0.005 0.000 0.703 -4 A CB -0.159 18.844 19.000 0.005 0.000 1.271 -4 A HN 1.094 nan 8.150 nan 0.000 0.400 -3 P HA 0.339 nan 4.420 nan 0.000 0.207 -3 P C 0.490 177.797 177.300 0.012 0.000 0.945 -3 P CA 2.005 65.111 63.100 0.009 0.000 1.033 -3 P CB -1.358 30.349 31.700 0.012 0.000 1.023 -2 H N 0.866 119.942 119.070 0.009 0.000 2.355 -2 H HA 0.624 5.180 4.556 0.000 0.000 0.367 -2 H C 1.199 176.535 175.328 0.013 0.000 1.912 -2 H CA 0.207 56.261 56.048 0.010 0.000 1.424 -2 H CB 0.130 29.896 29.762 0.006 0.000 1.612 -2 H HN 0.890 nan 8.280 nan 0.000 0.557 2 T N 0.842 115.399 114.554 0.006 0.000 2.909 2 T HA 0.768 5.118 4.350 0.000 0.000 0.286 2 T C 0.285 175.000 174.700 0.024 0.000 1.002 2 T CA 0.586 62.692 62.100 0.011 0.000 1.074 2 T CB 0.758 69.627 68.868 0.002 0.000 0.984 2 T HN 1.726 nan 8.240 nan 0.000 0.495 3 I N 1.658 122.249 120.570 0.036 0.000 2.571 3 I HA 0.756 4.926 4.170 0.000 0.000 0.289 3 I C -0.421 175.737 176.117 0.068 0.000 1.115 3 I CA -1.110 60.224 61.300 0.057 0.000 1.045 3 I CB 1.159 39.203 38.000 0.074 0.000 1.238 3 I HN 0.642 nan 8.210 nan 0.000 0.424 4 V N 3.226 123.189 119.914 0.082 0.000 2.850 4 V HA 1.003 5.123 4.120 0.000 0.000 0.315 4 V C 0.592 176.771 176.094 0.143 0.000 1.064 4 V CA -0.499 61.865 62.300 0.107 0.000 0.979 4 V CB 1.455 33.338 31.823 0.099 0.000 1.039 4 V HN 1.994 nan 8.190 nan 0.000 0.452 5 A N 1.912 124.843 122.820 0.185 0.000 2.427 5 A HA 0.947 5.267 4.320 0.000 0.000 0.298 5 A C -0.840 176.884 177.584 0.234 0.000 1.036 5 A CA -0.219 51.938 52.037 0.200 0.000 0.701 5 A CB 1.499 20.623 19.000 0.207 0.000 1.250 5 A HN 1.939 nan 8.150 nan 0.000 0.412 6 L N 0.628 121.981 121.223 0.218 0.000 2.381 6 L HA 0.997 5.337 4.340 0.000 0.000 0.268 6 L C 0.145 177.142 176.870 0.211 0.000 0.997 6 L CA -0.634 54.353 54.840 0.245 0.000 0.818 6 L CB 1.144 43.348 42.059 0.241 0.000 1.310 6 L HN 0.810 nan 8.230 nan 0.000 0.416 7 T N 1.350 116.015 114.554 0.184 0.000 2.929 7 T HA 0.900 5.250 4.350 0.000 0.000 0.284 7 T C -0.789 174.015 174.700 0.173 0.000 1.014 7 T CA 0.382 62.517 62.100 0.059 0.000 1.051 7 T CB 1.157 70.055 68.868 0.049 0.000 1.028 7 T HN 1.441 nan 8.240 nan 0.000 0.485 8 Y N -2.001 118.341 120.300 0.070 0.000 2.818 8 Y HA 0.599 5.149 4.550 0.000 0.000 0.341 8 Y C 1.068 177.004 175.900 0.060 0.000 1.283 8 Y CA -0.790 57.345 58.100 0.059 0.000 1.075 8 Y CB -0.243 38.247 38.460 0.049 0.000 1.370 8 Y HN 0.494 nan 8.280 nan 0.000 0.448 9 K N 1.029 121.649 120.400 0.367 0.000 2.001 9 K HA -0.072 4.248 4.320 0.000 0.000 0.223 9 K C 1.808 178.543 176.600 0.226 0.000 1.055 9 K CA 2.799 59.227 56.287 0.235 0.000 0.965 9 K CB -1.865 30.750 32.500 0.191 0.000 0.730 9 K HN 1.184 nan 8.250 nan 0.000 0.449 10 G N -0.329 108.706 108.800 0.392 0.000 2.771 10 G HA2 0.241 4.201 3.960 0.000 0.000 0.214 10 G HA3 0.241 4.201 3.960 0.000 0.000 0.214 10 G C 1.360 176.273 174.900 0.020 0.000 1.331 10 G CA 1.815 47.062 45.100 0.245 0.000 0.812 10 G HN 1.070 nan 8.290 nan 0.000 0.628 11 G N -1.663 106.906 108.800 -0.385 0.000 3.382 11 G HA2 0.576 4.536 3.960 0.000 0.000 0.183 11 G HA3 0.576 4.536 3.960 0.000 0.000 0.183 11 G C -0.825 173.477 174.900 -0.996 0.000 1.246 11 G CA 0.653 45.504 45.100 -0.416 0.000 0.828 11 G HN 1.287 nan 8.290 nan 0.000 0.728 12 V N -1.244 118.301 119.914 -0.614 0.000 3.181 12 V HA 0.902 5.022 4.120 0.000 0.000 0.308 12 V C -0.723 175.369 176.094 -0.005 0.000 1.214 12 V CA -0.772 61.316 62.300 -0.354 0.000 1.053 12 V CB 1.394 33.146 31.823 -0.117 0.000 1.069 12 V HN 1.431 nan 8.190 nan 0.000 0.441 13 L N -0.205 121.111 121.223 0.155 0.000 2.568 13 L HA 0.845 5.185 4.340 0.000 0.000 0.257 13 L C -2.026 174.941 176.870 0.161 0.000 1.024 13 L CA -0.888 54.067 54.840 0.192 0.000 0.854 13 L CB 2.358 44.577 42.059 0.265 0.000 1.460 13 L HN 0.700 nan 8.230 nan 0.000 0.409 14 L N 1.739 123.044 121.223 0.136 0.000 2.381 14 L HA 0.943 5.283 4.340 0.000 0.000 0.268 14 L C -0.543 176.385 176.870 0.097 0.000 0.997 14 L CA -0.673 54.241 54.840 0.123 0.000 0.818 14 L CB 2.025 44.157 42.059 0.121 0.000 1.310 14 L HN 0.943 nan 8.230 nan 0.000 0.416 15 A N 1.857 124.732 122.820 0.091 0.000 2.427 15 A HA 0.881 5.201 4.320 0.000 0.000 0.298 15 A C -0.621 177.000 177.584 0.063 0.000 1.036 15 A CA -0.289 51.791 52.037 0.071 0.000 0.701 15 A CB 1.891 20.936 19.000 0.075 0.000 1.250 15 A HN 0.761 nan 8.150 nan 0.000 0.412 16 G N -0.063 108.764 108.800 0.045 0.000 2.660 16 G HA2 0.692 4.652 3.960 0.000 0.000 0.294 16 G HA3 0.692 4.652 3.960 0.000 0.000 0.294 16 G C -0.464 174.448 174.900 0.020 0.000 1.369 16 G CA 0.344 45.466 45.100 0.037 0.000 0.912 16 G HN 1.053 nan 8.290 nan 0.000 0.479 17 D N -1.553 118.852 120.400 0.010 0.000 2.372 17 D HA 0.611 5.251 4.640 0.000 0.000 0.243 17 D C 1.136 177.432 176.300 -0.007 0.000 1.297 17 D CA 0.816 54.810 54.000 -0.010 0.000 0.958 17 D CB 0.311 41.098 40.800 -0.022 0.000 1.114 17 D HN 1.308 nan 8.370 nan 0.000 0.496 18 R N -1.580 118.909 120.500 -0.019 0.000 2.566 18 R HA 0.610 4.950 4.340 0.000 0.000 0.388 18 R C 1.122 177.413 176.300 -0.015 0.000 0.989 18 R CA 0.903 56.996 56.100 -0.012 0.000 1.164 18 R CB -0.846 29.446 30.300 -0.013 0.000 1.459 18 R HN 1.104 nan 8.270 nan 0.000 0.553 19 R N 0.858 121.345 120.500 -0.021 0.000 2.207 19 R HA 0.845 5.185 4.340 0.000 0.000 0.334 19 R C 0.196 176.490 176.300 -0.010 0.000 1.013 19 R CA -0.017 56.070 56.100 -0.022 0.000 0.858 19 R CB 0.415 30.693 30.300 -0.036 0.000 1.094 19 R HN 1.017 nan 8.270 nan 0.000 0.457 20 A N 1.750 124.568 122.820 -0.003 0.000 2.260 20 A HA 0.641 4.961 4.320 0.000 0.000 0.314 20 A C 0.152 177.735 177.584 -0.001 0.000 1.257 20 A CA -0.269 51.770 52.037 0.004 0.000 0.871 20 A CB 1.051 20.058 19.000 0.012 0.000 1.166 20 A HN 0.855 nan 8.150 nan 0.000 0.522 21 T N 1.769 116.322 114.554 -0.001 0.000 2.864 21 T HA 0.572 4.922 4.350 0.000 0.000 0.299 21 T C -0.345 174.355 174.700 -0.001 0.000 1.011 21 T CA 0.254 62.352 62.100 -0.003 0.000 0.975 21 T CB 0.673 69.536 68.868 -0.008 0.000 0.962 21 T HN 1.175 nan 8.240 nan 0.000 0.448 22 Q N 2.765 122.565 119.800 -0.000 0.000 2.421 22 Q HA 0.677 5.017 4.340 0.000 0.000 0.242 22 Q C 1.007 177.007 176.000 -0.001 0.000 1.024 22 Q CA -0.057 55.747 55.803 0.001 0.000 0.891 22 Q CB 0.281 29.020 28.738 0.002 0.000 1.222 22 Q HN 1.939 nan 8.270 nan 0.000 0.483 23 G N 0.632 109.431 108.800 -0.001 0.000 2.578 23 G HA2 0.015 3.975 3.960 0.000 0.000 0.232 23 G HA3 0.015 3.975 3.960 0.000 0.000 0.232 23 G C 0.728 175.626 174.900 -0.004 0.000 1.176 23 G CA 0.677 45.776 45.100 -0.002 0.000 0.968 23 G HN 1.804 nan 8.290 nan 0.000 0.583 24 N N -1.073 117.625 118.700 -0.005 0.000 2.197 24 N HA 0.758 5.498 4.740 0.000 0.000 0.201 24 N C 1.325 176.830 175.510 -0.008 0.000 1.148 24 N CA 1.442 54.488 53.050 -0.007 0.000 0.883 24 N CB 0.173 38.657 38.487 -0.006 0.000 1.012 24 N HN 2.212 nan 8.380 nan 0.000 0.507 25 L N 0.807 122.027 121.223 -0.006 0.000 2.349 25 L HA 0.754 5.094 4.340 0.000 0.000 0.275 25 L C 0.605 177.471 176.870 -0.008 0.000 1.115 25 L CA -0.814 54.022 54.840 -0.007 0.000 0.820 25 L CB -0.299 41.757 42.059 -0.005 0.000 1.135 25 L HN 0.422 nan 8.230 nan 0.000 0.445 26 I N 2.952 123.516 120.570 -0.010 0.000 2.441 26 I HA 0.430 4.600 4.170 0.000 0.000 0.287 26 I C 1.329 177.442 176.117 -0.007 0.000 1.049 26 I CA 0.419 61.712 61.300 -0.011 0.000 1.381 26 I CB 1.601 39.591 38.000 -0.017 0.000 1.409 26 I HN 0.860 nan 8.210 nan 0.000 0.523 27 A N 4.125 126.942 122.820 -0.004 0.000 2.140 27 A HA 0.300 4.620 4.320 0.000 0.000 0.209 27 A C 0.732 178.316 177.584 0.001 0.000 1.181 27 A CA 0.243 52.280 52.037 -0.000 0.000 0.824 27 A CB 0.431 19.433 19.000 0.003 0.000 0.879 27 A HN 0.606 nan 8.150 nan 0.000 0.480 28 S N -3.297 112.402 115.700 -0.002 0.000 2.578 28 S HA 0.509 4.979 4.470 0.000 0.000 0.285 28 S C -0.159 174.437 174.600 -0.007 0.000 1.126 28 S CA 0.387 58.587 58.200 -0.001 0.000 0.878 28 S CB 1.122 64.326 63.200 0.007 0.000 1.091 28 S HN 0.940 nan 8.310 nan 0.000 0.450 29 R N 1.366 121.859 120.500 -0.011 0.000 2.543 29 R HA 0.359 4.699 4.340 0.000 0.000 0.323 29 R C 0.335 176.625 176.300 -0.017 0.000 1.002 29 R CA 0.729 56.816 56.100 -0.022 0.000 1.106 29 R CB -0.434 29.846 30.300 -0.033 0.000 1.280 29 R HN 0.783 nan 8.270 nan 0.000 0.549 30 D N -1.014 119.383 120.400 -0.005 0.000 2.582 30 D HA 0.107 4.747 4.640 0.000 0.000 0.246 30 D C -0.704 175.598 176.300 0.004 0.000 1.334 30 D CA -0.089 53.912 54.000 0.001 0.000 0.805 30 D CB -0.049 40.755 40.800 0.007 0.000 1.087 30 D HN 0.042 nan 8.370 nan 0.000 0.499 31 V N 1.362 121.280 119.914 0.007 0.000 2.555 31 V HA 0.429 4.549 4.120 0.000 0.000 0.286 31 V C 0.821 176.916 176.094 0.001 0.000 1.044 31 V CA 0.105 62.416 62.300 0.018 0.000 1.026 31 V CB 0.578 32.421 31.823 0.032 0.000 0.981 31 V HN 0.413 nan 8.190 nan 0.000 0.480 32 E N 3.419 123.605 120.200 -0.023 0.000 2.229 32 E HA 0.551 4.901 4.350 0.000 0.000 0.283 32 E C 0.669 177.218 176.600 -0.085 0.000 1.030 32 E CA -0.074 56.254 56.400 -0.121 0.000 0.836 32 E CB 1.072 30.602 29.700 -0.284 0.000 1.068 32 E HN 0.902 nan 8.360 nan 0.000 0.401 33 K N 0.870 121.242 120.400 -0.046 0.000 2.354 33 K HA 0.450 4.770 4.320 0.000 0.000 0.194 33 K C 0.829 177.492 176.600 0.105 0.000 1.045 33 K CA 0.983 57.317 56.287 0.079 0.000 1.026 33 K CB -0.333 32.207 32.500 0.066 0.000 0.866 33 K HN 1.215 nan 8.250 nan 0.000 0.530 34 V N -1.139 118.737 119.914 -0.063 0.000 2.459 34 V HA 0.820 4.940 4.120 0.000 0.000 0.295 34 V C -1.000 174.979 176.094 -0.192 0.000 1.029 34 V CA -1.472 60.831 62.300 0.005 0.000 0.874 34 V CB 0.432 32.268 31.823 0.023 0.000 0.985 34 V HN 0.273 nan 8.190 nan 0.000 0.438 35 Y N 1.933 122.278 120.300 0.074 0.000 2.570 35 Y HA 0.711 5.261 4.550 0.000 0.000 0.345 35 Y C 0.095 176.045 175.900 0.084 0.000 1.014 35 Y CA -1.184 56.959 58.100 0.071 0.000 1.063 35 Y CB 2.424 40.928 38.460 0.073 0.000 1.272 35 Y HN 0.544 nan 8.280 nan 0.000 0.477 36 V N 1.843 121.891 119.914 0.223 0.000 2.368 36 V HA 0.094 4.214 4.120 0.000 0.000 0.266 36 V C 0.769 176.954 176.094 0.151 0.000 1.045 36 V CA -0.002 62.389 62.300 0.151 0.000 0.899 36 V CB 0.369 32.242 31.823 0.083 0.000 1.006 36 V HN 1.094 nan 8.190 nan 0.000 0.470 37 T N 0.927 115.574 114.554 0.156 0.000 2.812 37 T HA -0.045 4.305 4.350 0.000 0.000 0.264 37 T C 0.490 175.184 174.700 -0.011 0.000 1.042 37 T CA 1.271 63.414 62.100 0.073 0.000 1.140 37 T CB -0.018 68.908 68.868 0.097 0.000 0.870 37 T HN 0.777 nan 8.240 nan 0.000 0.445 38 D N -1.093 119.330 120.400 0.038 0.000 2.692 38 D HA 0.408 5.048 4.640 0.000 0.000 0.303 38 D C 1.175 177.518 176.300 0.071 0.000 1.278 38 D CA 0.126 54.149 54.000 0.038 0.000 0.852 38 D CB 0.814 41.628 40.800 0.023 0.000 1.375 38 D HN 0.154 nan 8.370 nan 0.000 0.453 39 E N -0.180 120.071 120.200 0.086 0.000 2.149 39 E HA -0.241 4.109 4.350 0.000 0.000 0.215 39 E C 0.748 177.281 176.600 -0.113 0.000 1.055 39 E CA 2.175 58.595 56.400 0.035 0.000 0.870 39 E CB -1.139 28.706 29.700 0.242 0.000 0.764 39 E HN 0.539 nan 8.360 nan 0.000 0.463 40 Y N 0.112 120.468 120.300 0.093 0.000 2.722 40 Y HA 0.473 5.023 4.550 0.000 0.000 0.314 40 Y C 0.367 176.369 175.900 0.169 0.000 1.008 40 Y CA 0.199 58.376 58.100 0.128 0.000 1.294 40 Y CB 0.514 39.069 38.460 0.159 0.000 1.231 40 Y HN 0.429 nan 8.280 nan 0.000 0.558 41 S N -0.689 115.150 115.700 0.230 0.000 2.633 41 S HA 0.920 5.390 4.470 0.000 0.000 0.271 41 S C -1.083 173.650 174.600 0.223 0.000 1.112 41 S CA -0.406 57.959 58.200 0.276 0.000 0.828 41 S CB 1.271 64.718 63.200 0.411 0.000 1.086 41 S HN 0.543 nan 8.310 nan 0.000 0.461 42 A N 0.194 123.173 122.820 0.264 0.000 2.540 42 A HA 1.043 5.363 4.320 0.000 0.000 0.291 42 A C -0.847 176.901 177.584 0.273 0.000 1.083 42 A CA -0.417 51.767 52.037 0.246 0.000 0.650 42 A CB 0.403 19.512 19.000 0.182 0.000 1.292 42 A HN 2.529 nan 8.150 nan 0.000 0.435 43 A N -0.957 122.018 122.820 0.259 0.000 2.609 43 A HA 0.930 5.250 4.320 0.000 0.000 0.291 43 A C -0.220 177.490 177.584 0.209 0.000 1.096 43 A CA -0.077 52.094 52.037 0.223 0.000 0.684 43 A CB 1.245 20.357 19.000 0.186 0.000 1.282 43 A HN 2.415 nan 8.150 nan 0.000 0.412 44 G N -0.277 108.624 108.800 0.167 0.000 2.524 44 G HA2 0.706 4.666 3.960 0.000 0.000 0.310 44 G HA3 0.706 4.666 3.960 0.000 0.000 0.310 44 G C -1.114 173.856 174.900 0.117 0.000 1.279 44 G CA -0.470 44.726 45.100 0.159 0.000 0.974 44 G HN 1.218 nan 8.290 nan 0.000 0.484 45 I N -0.397 120.240 120.570 0.111 0.000 2.509 45 I HA 0.843 5.013 4.170 0.000 0.000 0.293 45 I C 0.066 176.218 176.117 0.060 0.000 1.020 45 I CA -2.430 58.905 61.300 0.058 0.000 1.088 45 I CB 1.643 39.657 38.000 0.024 0.000 1.267 45 I HN 0.636 nan 8.210 nan 0.000 0.430 46 A N 3.424 126.270 122.820 0.044 0.000 2.355 46 A HA 1.053 5.373 4.320 0.000 0.000 0.317 46 A C 0.136 177.735 177.584 0.026 0.000 1.094 46 A CA 0.120 52.180 52.037 0.038 0.000 0.764 46 A CB 0.872 19.896 19.000 0.040 0.000 1.230 46 A HN 1.932 nan 8.150 nan 0.000 0.448 47 G N -0.138 108.675 108.800 0.022 0.000 2.325 47 G HA2 0.358 4.318 3.960 0.000 0.000 0.285 47 G HA3 0.358 4.318 3.960 0.000 0.000 0.285 47 G C -0.353 174.555 174.900 0.014 0.000 1.303 47 G CA -0.249 44.860 45.100 0.015 0.000 0.970 47 G HN 1.159 nan 8.290 nan 0.000 0.490 48 T N 1.803 116.362 114.554 0.009 0.000 2.750 48 T HA 0.369 4.719 4.350 0.000 0.000 0.277 48 T C 1.887 176.595 174.700 0.012 0.000 0.996 48 T CA 1.205 63.310 62.100 0.009 0.000 1.195 48 T CB 0.883 69.753 68.868 0.004 0.000 0.963 48 T HN 1.685 nan 8.240 nan 0.000 0.516 49 A N 4.801 127.632 122.820 0.019 0.000 1.884 49 A HA -0.077 4.243 4.320 0.000 0.000 0.219 49 A C 2.564 180.159 177.584 0.019 0.000 1.197 49 A CA 2.132 54.186 52.037 0.028 0.000 0.637 49 A CB -1.429 17.591 19.000 0.034 0.000 0.827 49 A HN 0.916 nan 8.150 nan 0.000 0.450 50 G N 0.135 108.943 108.800 0.013 0.000 2.553 50 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 50 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 50 G C 1.389 176.289 174.900 -0.001 0.000 1.195 50 G CA 1.371 46.475 45.100 0.008 0.000 0.779 50 G HN 0.377 nan 8.290 nan 0.000 0.577 51 I N 2.011 122.579 120.570 -0.004 0.000 2.179 51 I HA -0.129 4.041 4.170 0.000 0.000 0.242 51 I C 3.307 179.411 176.117 -0.021 0.000 1.088 51 I CA 1.128 62.421 61.300 -0.012 0.000 1.357 51 I CB -1.542 36.452 38.000 -0.011 0.000 1.051 51 I HN 0.274 nan 8.210 nan 0.000 0.409 52 A N 1.089 123.900 122.820 -0.015 0.000 1.940 52 A HA -0.166 4.154 4.320 0.000 0.000 0.219 52 A C 2.216 179.771 177.584 -0.048 0.000 1.176 52 A CA 1.265 53.289 52.037 -0.023 0.000 0.631 52 A CB -0.492 18.511 19.000 0.005 0.000 0.814 52 A HN 0.263 nan 8.150 nan 0.000 0.446 53 I N -0.194 120.350 120.570 -0.044 0.000 2.086 53 I HA -0.170 4.000 4.170 0.000 0.000 0.233 53 I C 2.998 179.043 176.117 -0.120 0.000 1.060 53 I CA 1.729 62.967 61.300 -0.104 0.000 1.326 53 I CB -1.916 36.056 38.000 -0.046 0.000 1.067 53 I HN 0.541 nan 8.210 nan 0.000 0.398 54 E N 1.034 121.197 120.200 -0.062 0.000 2.169 54 E HA -0.295 4.055 4.350 0.000 0.000 0.202 54 E C 2.155 178.734 176.600 -0.035 0.000 1.016 54 E CA 2.092 58.470 56.400 -0.038 0.000 0.817 54 E CB -1.353 28.340 29.700 -0.012 0.000 0.736 54 E HN 0.467 nan 8.360 nan 0.000 0.462 55 L N -0.255 120.941 121.223 -0.046 0.000 2.046 55 L HA -0.005 4.335 4.340 0.000 0.000 0.208 55 L C 2.661 179.513 176.870 -0.030 0.000 1.077 55 L CA 2.128 56.944 54.840 -0.040 0.000 0.747 55 L CB -0.324 41.695 42.059 -0.067 0.000 0.896 55 L HN 0.258 nan 8.230 nan 0.000 0.432 56 V N -0.043 119.825 119.914 -0.076 0.000 2.591 56 V HA -0.169 3.951 4.120 0.000 0.000 0.249 56 V C 2.823 178.904 176.094 -0.022 0.000 1.053 56 V CA 1.665 63.940 62.300 -0.041 0.000 1.068 56 V CB -0.437 31.292 31.823 -0.156 0.000 0.689 56 V HN 0.638 nan 8.190 nan 0.000 0.462 57 R N -0.442 119.993 120.500 -0.109 0.000 2.096 57 R HA -0.168 4.172 4.340 0.000 0.000 0.235 57 R C 2.209 178.509 176.300 -0.000 0.000 1.127 57 R CA 2.192 58.244 56.100 -0.079 0.000 0.968 57 R CB -0.339 29.909 30.300 -0.086 0.000 0.861 57 R HN 0.528 nan 8.270 nan 0.000 0.440 58 L N 0.176 121.430 121.223 0.051 0.000 2.072 58 L HA -0.081 4.259 4.340 0.000 0.000 0.205 58 L C 2.092 179.063 176.870 0.169 0.000 1.079 58 L CA 1.394 56.307 54.840 0.122 0.000 0.752 58 L CB -0.575 41.566 42.059 0.138 0.000 0.906 58 L HN 0.142 nan 8.230 nan 0.000 0.436 59 F N 0.545 120.488 119.950 -0.011 0.000 2.161 59 F HA -0.187 4.340 4.527 0.000 0.000 0.300 59 F C 2.243 178.047 175.800 0.006 0.000 1.089 59 F CA 1.165 59.161 58.000 -0.008 0.000 1.282 59 F CB -0.874 38.102 39.000 -0.038 0.000 1.010 59 F HN 0.171 nan 8.300 nan 0.000 0.485 60 A N 0.112 122.911 122.820 -0.036 0.000 1.851 60 A HA -0.166 4.154 4.320 0.000 0.000 0.216 60 A C 2.380 179.871 177.584 -0.154 0.000 1.195 60 A CA 2.467 54.406 52.037 -0.164 0.000 0.622 60 A CB -1.458 17.508 19.000 -0.057 0.000 0.831 60 A HN 0.237 nan 8.150 nan 0.000 0.444 61 V N 0.273 120.127 119.914 -0.100 0.000 2.282 61 V HA -0.295 3.825 4.120 0.000 0.000 0.249 61 V C 2.598 178.655 176.094 -0.061 0.000 1.057 61 V CA 2.301 64.509 62.300 -0.153 0.000 1.032 61 V CB -0.892 30.734 31.823 -0.329 0.000 0.645 61 V HN 0.574 nan 8.190 nan 0.000 0.447 62 E N 0.003 120.230 120.200 0.045 0.000 2.086 62 E HA -0.245 4.105 4.350 0.000 0.000 0.200 62 E C 2.175 178.824 176.600 0.081 0.000 1.012 62 E CA 1.838 58.327 56.400 0.149 0.000 0.812 62 E CB -0.260 29.552 29.700 0.186 0.000 0.743 62 E HN 0.568 nan 8.360 nan 0.000 0.453 63 L N 0.176 121.333 121.223 -0.109 0.000 1.988 63 L HA -0.172 4.168 4.340 0.000 0.000 0.207 63 L C 2.706 179.589 176.870 0.022 0.000 1.071 63 L CA 1.341 56.115 54.840 -0.110 0.000 0.744 63 L CB -0.592 41.275 42.059 -0.319 0.000 0.893 63 L HN 0.153 nan 8.230 nan 0.000 0.433 64 E N -0.583 119.604 120.200 -0.021 0.000 2.097 64 E HA -0.318 4.032 4.350 0.000 0.000 0.196 64 E C 2.260 178.884 176.600 0.040 0.000 1.000 64 E CA 1.475 57.877 56.400 0.003 0.000 0.804 64 E CB -0.093 29.586 29.700 -0.034 0.000 0.740 64 E HN 0.439 nan 8.360 nan 0.000 0.454 65 H N -0.741 118.315 119.070 -0.024 0.000 2.387 65 H HA -0.182 4.374 4.556 0.000 0.000 0.299 65 H C 1.914 177.286 175.328 0.073 0.000 1.090 65 H CA 1.747 57.795 56.048 0.001 0.000 1.332 65 H CB -0.252 29.515 29.762 0.009 0.000 1.386 65 H HN 0.327 nan 8.280 nan 0.000 0.516 66 Y N 1.571 121.936 120.300 0.108 0.000 2.274 66 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 66 Y C 2.651 178.533 175.900 -0.030 0.000 1.145 66 Y CA 1.886 60.021 58.100 0.058 0.000 1.203 66 Y CB -0.056 38.449 38.460 0.074 0.000 0.984 66 Y HN 0.325 nan 8.280 nan 0.000 0.533 67 E N 0.247 120.496 120.200 0.083 0.000 2.001 67 E HA -0.203 4.147 4.350 0.000 0.000 0.193 67 E C 2.083 178.607 176.600 -0.126 0.000 0.994 67 E CA 1.300 57.697 56.400 -0.004 0.000 0.815 67 E CB -0.084 29.641 29.700 0.041 0.000 0.770 67 E HN 0.376 nan 8.360 nan 0.000 0.453 68 K N 0.236 120.557 120.400 -0.132 0.000 2.189 68 K HA -0.207 4.113 4.320 0.000 0.000 0.207 68 K C 2.098 178.564 176.600 -0.222 0.000 1.046 68 K CA 1.311 57.499 56.287 -0.164 0.000 0.928 68 K CB -0.135 32.257 32.500 -0.180 0.000 0.720 68 K HN 0.314 nan 8.250 nan 0.000 0.458 69 I N 0.874 121.255 120.570 -0.316 0.000 2.296 69 I HA -0.122 4.048 4.170 0.000 0.000 0.242 69 I C 1.915 177.860 176.117 -0.287 0.000 1.087 69 I CA 1.088 62.202 61.300 -0.311 0.000 1.393 69 I CB -0.662 37.124 38.000 -0.356 0.000 1.093 69 I HN 0.109 nan 8.210 nan 0.000 0.421 70 E N 0.592 120.547 120.200 -0.409 0.000 2.481 70 E HA 0.044 4.394 4.350 0.000 0.000 0.195 70 E C 1.787 178.263 176.600 -0.207 0.000 1.047 70 E CA 0.742 56.916 56.400 -0.377 0.000 0.867 70 E CB 0.089 29.384 29.700 -0.674 0.000 0.858 70 E HN 0.576 nan 8.360 nan 0.000 0.513 71 G N 0.880 109.579 108.800 -0.168 0.000 2.458 71 G HA2 -0.349 3.611 3.960 0.000 0.000 0.237 71 G HA3 -0.349 3.611 3.960 0.000 0.000 0.237 71 G C 0.694 175.561 174.900 -0.056 0.000 1.113 71 G CA 0.805 45.848 45.100 -0.095 0.000 0.655 71 G HN 0.378 nan 8.290 nan 0.000 0.513 72 V N -1.212 118.674 119.914 -0.048 0.000 3.193 72 V HA 0.970 5.090 4.120 0.000 0.000 0.320 72 V C -2.156 173.991 176.094 0.089 0.000 1.112 72 V CA -1.501 60.810 62.300 0.018 0.000 1.026 72 V CB 2.175 34.020 31.823 0.036 0.000 1.128 72 V HN 0.326 nan 8.190 nan 0.000 0.452 73 P HA 0.467 nan 4.420 nan 0.000 0.289 73 P C -0.829 176.599 177.300 0.213 0.000 1.300 73 P CA -0.839 62.367 63.100 0.177 0.000 0.828 73 P CB 1.668 33.431 31.700 0.105 0.000 1.235 74 L N -0.024 121.272 121.223 0.123 0.000 2.439 74 L HA 0.244 4.584 4.340 0.000 0.000 0.261 74 L C 1.192 178.073 176.870 0.017 0.000 1.153 74 L CA -0.302 54.516 54.840 -0.036 0.000 0.808 74 L CB 0.502 42.401 42.059 -0.267 0.000 1.126 74 L HN 0.400 nan 8.230 nan 0.000 0.460 75 T N 0.572 115.129 114.554 0.005 0.000 2.663 75 T HA -0.098 4.252 4.350 0.000 0.000 0.325 75 T C 0.715 175.470 174.700 0.092 0.000 1.059 75 T CA -0.001 62.129 62.100 0.050 0.000 1.039 75 T CB 0.383 69.269 68.868 0.030 0.000 0.996 75 T HN 0.461 nan 8.240 nan 0.000 0.539 76 F N 0.837 120.789 119.950 0.003 0.000 2.187 76 F HA 0.018 4.545 4.527 0.000 0.000 0.295 76 F C 1.836 177.659 175.800 0.039 0.000 1.091 76 F CA 1.233 59.254 58.000 0.035 0.000 1.308 76 F CB -0.480 38.533 39.000 0.022 0.000 1.030 76 F HN 0.509 nan 8.300 nan 0.000 0.487 77 D N 0.060 120.482 120.400 0.037 0.000 2.265 77 D HA -0.077 4.563 4.640 0.000 0.000 0.208 77 D C 2.357 178.591 176.300 -0.111 0.000 0.977 77 D CA 1.310 55.271 54.000 -0.064 0.000 0.871 77 D CB -0.577 40.232 40.800 0.014 0.000 0.925 77 D HN 0.463 nan 8.370 nan 0.000 0.485 78 G N 0.640 109.384 108.800 -0.094 0.000 2.439 78 G HA2 -0.201 3.759 3.960 0.000 0.000 0.212 78 G HA3 -0.201 3.759 3.960 0.000 0.000 0.212 78 G C 1.405 176.248 174.900 -0.095 0.000 1.199 78 G CA 0.221 45.257 45.100 -0.107 0.000 0.807 78 G HN 0.183 nan 8.290 nan 0.000 0.537 79 K N 0.889 121.237 120.400 -0.086 0.000 2.189 79 K HA -0.152 4.168 4.320 0.000 0.000 0.207 79 K C 2.727 179.406 176.600 0.133 0.000 1.046 79 K CA 1.311 57.638 56.287 0.066 0.000 0.928 79 K CB -0.234 32.291 32.500 0.042 0.000 0.720 79 K HN 0.295 nan 8.250 nan 0.000 0.458 80 A N 1.619 124.349 122.820 -0.150 0.000 1.854 80 A HA -0.149 4.171 4.320 0.000 0.000 0.214 80 A C 2.058 179.623 177.584 -0.032 0.000 1.192 80 A CA 1.287 53.240 52.037 -0.140 0.000 0.611 80 A CB -0.515 18.298 19.000 -0.312 0.000 0.832 80 A HN 0.233 nan 8.150 nan 0.000 0.442 81 N N -0.397 118.266 118.700 -0.062 0.000 2.272 81 N HA -0.141 4.599 4.740 0.000 0.000 0.185 81 N C 1.878 177.382 175.510 -0.011 0.000 1.014 81 N CA 0.804 53.831 53.050 -0.038 0.000 0.870 81 N CB -0.262 38.194 38.487 -0.053 0.000 0.975 81 N HN 0.268 nan 8.380 nan 0.000 0.433 82 R N 0.842 121.351 120.500 0.014 0.000 2.062 82 R HA -0.011 4.329 4.340 0.000 0.000 0.231 82 R C 2.217 178.508 176.300 -0.016 0.000 1.136 82 R CA 0.245 56.378 56.100 0.055 0.000 0.948 82 R CB -1.166 29.236 30.300 0.171 0.000 0.845 82 R HN 0.307 nan 8.270 nan 0.000 0.430 83 L N 0.653 121.775 121.223 -0.167 0.000 2.043 83 L HA -0.215 4.125 4.340 0.000 0.000 0.212 83 L C 2.207 178.866 176.870 -0.353 0.000 1.075 83 L CA 1.861 56.350 54.840 -0.585 0.000 0.752 83 L CB -0.498 40.925 42.059 -1.060 0.000 0.891 83 L HN 0.173 nan 8.230 nan 0.000 0.432 84 A N -1.648 121.125 122.820 -0.079 0.000 1.969 84 A HA -0.205 4.115 4.320 0.000 0.000 0.218 84 A C 2.461 180.035 177.584 -0.017 0.000 1.169 84 A CA 1.771 53.849 52.037 0.067 0.000 0.635 84 A CB -0.541 18.583 19.000 0.207 0.000 0.810 84 A HN 0.474 nan 8.150 nan 0.000 0.445 85 S N -0.742 114.940 115.700 -0.029 0.000 2.355 85 S HA -0.148 4.322 4.470 0.000 0.000 0.222 85 S C 2.092 176.668 174.600 -0.040 0.000 1.031 85 S CA 1.686 59.871 58.200 -0.024 0.000 0.993 85 S CB -0.409 62.784 63.200 -0.011 0.000 0.859 85 S HN 0.556 nan 8.310 nan 0.000 0.453 86 M N 0.445 120.008 119.600 -0.062 0.000 2.202 86 M HA -0.097 4.383 4.480 0.000 0.000 0.262 86 M C 2.019 178.267 176.300 -0.088 0.000 1.063 86 M CA 1.122 56.382 55.300 -0.068 0.000 1.097 86 M CB -0.407 32.145 32.600 -0.080 0.000 1.382 86 M HN 0.232 nan 8.290 nan 0.000 0.413 87 V N -0.140 119.701 119.914 -0.121 0.000 2.323 87 V HA -0.233 3.887 4.120 0.000 0.000 0.244 87 V C 2.333 178.403 176.094 -0.041 0.000 1.041 87 V CA 1.814 64.054 62.300 -0.100 0.000 1.025 87 V CB -0.654 31.096 31.823 -0.121 0.000 0.656 87 V HN 0.461 nan 8.190 nan 0.000 0.451 88 R N 0.482 120.968 120.500 -0.024 0.000 2.127 88 R HA -0.151 4.189 4.340 0.000 0.000 0.238 88 R C 2.148 178.438 176.300 -0.016 0.000 1.134 88 R CA 1.719 57.813 56.100 -0.009 0.000 0.975 88 R CB -0.670 29.626 30.300 -0.007 0.000 0.865 88 R HN 0.536 nan 8.270 nan 0.000 0.447 89 G N -0.312 108.473 108.800 -0.026 0.000 2.509 89 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 89 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 89 G C 1.136 176.022 174.900 -0.024 0.000 1.124 89 G CA 0.699 45.784 45.100 -0.025 0.000 0.776 89 G HN 0.428 nan 8.290 nan 0.000 0.547 90 N N -0.016 118.669 118.700 -0.025 0.000 2.280 90 N HA 0.078 4.818 4.740 0.000 0.000 0.192 90 N C 1.874 177.376 175.510 -0.013 0.000 1.109 90 N CA -0.287 52.750 53.050 -0.022 0.000 0.855 90 N CB -0.126 38.344 38.487 -0.028 0.000 0.974 90 N HN 0.089 nan 8.380 nan 0.000 0.482 91 L N 0.171 121.388 121.223 -0.009 0.000 2.089 91 L HA -0.109 4.231 4.340 0.000 0.000 0.213 91 L C 1.754 178.622 176.870 -0.003 0.000 1.079 91 L CA 2.205 57.043 54.840 -0.002 0.000 0.758 91 L CB -1.482 40.578 42.059 0.001 0.000 0.891 91 L HN 0.360 nan 8.230 nan 0.000 0.433 92 G N -0.669 108.127 108.800 -0.007 0.000 2.459 92 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 92 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 92 G C 1.674 176.571 174.900 -0.006 0.000 1.183 92 G CA 1.183 46.279 45.100 -0.007 0.000 0.776 92 G HN 0.606 nan 8.290 nan 0.000 0.552 93 A N 0.978 123.794 122.820 -0.007 0.000 1.972 93 A HA 0.282 4.602 4.320 0.000 0.000 0.219 93 A C 2.790 180.372 177.584 -0.003 0.000 1.169 93 A CA 2.158 54.191 52.037 -0.006 0.000 0.635 93 A CB -0.683 18.312 19.000 -0.008 0.000 0.810 93 A HN 0.824 nan 8.150 nan 0.000 0.446 94 A N -0.220 122.599 122.820 -0.002 0.000 1.865 94 A HA -0.147 4.173 4.320 0.000 0.000 0.217 94 A C 2.095 179.681 177.584 0.003 0.000 1.191 94 A CA 1.789 53.827 52.037 0.002 0.000 0.623 94 A CB -0.546 18.457 19.000 0.005 0.000 0.826 94 A HN 0.511 nan 8.150 nan 0.000 0.444 95 M N -0.607 118.994 119.600 0.003 0.000 2.722 95 M HA -0.037 4.443 4.480 0.000 0.000 0.238 95 M C 1.023 177.324 176.300 0.001 0.000 1.098 95 M CA 0.698 55.999 55.300 0.003 0.000 1.062 95 M CB 0.025 32.626 32.600 0.002 0.000 1.573 95 M HN 0.440 nan 8.290 nan 0.000 0.531 96 Q N -0.873 118.927 119.800 0.000 0.000 2.157 96 Q HA 0.228 4.568 4.340 0.000 0.000 0.229 96 Q C 1.044 177.044 176.000 0.000 0.000 0.827 96 Q CA 0.201 56.003 55.803 -0.000 0.000 1.055 96 Q CB 1.114 29.851 28.738 -0.002 0.000 1.157 96 Q HN 0.658 nan 8.270 nan 0.000 0.482 97 G N 0.917 109.718 108.800 0.001 0.000 2.527 97 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 97 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 97 G C 0.452 175.353 174.900 0.002 0.000 1.177 97 G CA -0.252 44.849 45.100 0.002 0.000 0.695 97 G HN 0.340 nan 8.290 nan 0.000 0.517 98 L N 2.391 123.615 121.223 0.001 0.000 2.869 98 L HA 0.507 4.847 4.340 0.000 0.000 0.240 98 L C 1.315 178.185 176.870 -0.001 0.000 1.448 98 L CA 0.248 55.088 54.840 0.000 0.000 1.158 98 L CB -0.816 41.242 42.059 -0.002 0.000 1.497 98 L HN 0.594 nan 8.230 nan 0.000 0.447 99 A N 1.010 123.831 122.820 0.002 0.000 2.264 99 A HA 0.821 5.141 4.320 0.000 0.000 0.304 99 A C -0.161 177.424 177.584 0.002 0.000 1.100 99 A CA -0.413 51.626 52.037 0.002 0.000 0.839 99 A CB 1.501 20.505 19.000 0.008 0.000 1.121 99 A HN 0.222 nan 8.150 nan 0.000 0.496 100 V N -1.906 118.007 119.914 -0.002 0.000 2.969 100 V HA 0.787 4.907 4.120 0.000 0.000 0.304 100 V C -1.045 175.044 176.094 -0.008 0.000 1.192 100 V CA -0.711 61.586 62.300 -0.006 0.000 0.962 100 V CB 1.123 32.934 31.823 -0.021 0.000 1.045 100 V HN 0.871 nan 8.190 nan 0.000 0.428 101 V N 4.256 124.173 119.914 0.004 0.000 2.733 101 V HA 0.696 4.816 4.120 0.000 0.000 0.306 101 V C -2.521 173.582 176.094 0.014 0.000 1.084 101 V CA -1.072 61.239 62.300 0.019 0.000 0.905 101 V CB 2.587 34.454 31.823 0.073 0.000 1.010 101 V HN 0.959 nan 8.190 nan 0.000 0.424 102 P HA 0.573 nan 4.420 nan 0.000 0.287 102 P C -1.459 175.921 177.300 0.133 0.000 1.292 102 P CA -0.764 62.312 63.100 -0.040 0.000 0.879 102 P CB 2.772 34.315 31.700 -0.262 0.000 1.214 103 L N 1.652 122.967 121.223 0.152 0.000 2.372 103 L HA 0.427 4.767 4.340 0.000 0.000 0.274 103 L C -0.872 176.137 176.870 0.232 0.000 0.988 103 L CA -1.096 53.891 54.840 0.244 0.000 0.833 103 L CB 1.567 43.758 42.059 0.220 0.000 1.236 103 L HN 0.268 nan 8.230 nan 0.000 0.410 104 L N 6.341 127.747 121.223 0.306 0.000 2.307 104 L HA 0.729 5.069 4.340 0.000 0.000 0.284 104 L C -0.617 176.480 176.870 0.379 0.000 1.023 104 L CA -0.293 54.735 54.840 0.314 0.000 0.810 104 L CB 1.856 44.096 42.059 0.302 0.000 1.231 104 L HN 0.364 nan 8.230 nan 0.000 0.423 105 V N 1.449 121.592 119.914 0.381 0.000 3.040 105 V HA 1.119 5.239 4.120 0.000 0.000 0.312 105 V C -0.268 176.034 176.094 0.346 0.000 1.115 105 V CA -0.010 62.481 62.300 0.318 0.000 0.998 105 V CB 1.326 33.265 31.823 0.193 0.000 1.042 105 V HN 1.068 nan 8.190 nan 0.000 0.433 106 G N 0.273 109.102 108.800 0.050 0.000 2.411 106 G HA2 0.439 4.399 3.960 0.000 0.000 0.295 106 G HA3 0.439 4.399 3.960 0.000 0.000 0.295 106 G C -2.452 172.310 174.900 -0.230 0.000 1.542 106 G CA -0.687 44.401 45.100 -0.020 0.000 0.814 106 G HN 1.312 nan 8.290 nan 0.000 0.557 107 Y N 1.661 121.893 120.300 -0.113 0.000 2.477 107 Y HA 0.456 5.006 4.550 0.000 0.000 0.349 107 Y C 0.285 176.116 175.900 -0.115 0.000 0.977 107 Y CA -0.924 57.122 58.100 -0.091 0.000 1.214 107 Y CB 1.384 39.902 38.460 0.097 0.000 1.124 107 Y HN 0.440 nan 8.280 nan 0.000 0.521 108 D N 6.144 126.201 120.400 -0.572 0.000 2.489 108 D HA -0.006 4.634 4.640 0.000 0.000 0.237 108 D C 0.761 176.840 176.300 -0.368 0.000 1.212 108 D CA 0.209 53.967 54.000 -0.402 0.000 1.058 108 D CB 0.150 40.727 40.800 -0.372 0.000 1.098 108 D HN 0.635 nan 8.370 nan 0.000 0.509 109 L N 2.261 123.351 121.223 -0.222 0.000 2.563 109 L HA -0.155 4.185 4.340 0.000 0.000 0.230 109 L C 1.039 177.830 176.870 -0.133 0.000 1.162 109 L CA 1.489 56.226 54.840 -0.172 0.000 0.812 109 L CB -0.428 41.519 42.059 -0.187 0.000 0.935 109 L HN 0.322 nan 8.230 nan 0.000 0.451 110 D N -1.568 118.759 120.400 -0.123 0.000 2.479 110 D HA 0.276 4.916 4.640 0.000 0.000 0.218 110 D C 0.663 176.909 176.300 -0.091 0.000 1.177 110 D CA 0.113 54.066 54.000 -0.078 0.000 0.830 110 D CB 0.353 41.133 40.800 -0.035 0.000 1.014 110 D HN 0.201 nan 8.370 nan 0.000 0.503 111 A N 0.415 123.144 122.820 -0.152 0.000 2.409 111 A HA 0.453 4.773 4.320 0.000 0.000 0.262 111 A C 1.514 179.036 177.584 -0.104 0.000 1.113 111 A CA 0.306 52.256 52.037 -0.144 0.000 0.790 111 A CB 0.045 18.909 19.000 -0.226 0.000 1.046 111 A HN 0.276 nan 8.150 nan 0.000 0.496 112 D N 1.665 122.023 120.400 -0.069 0.000 2.108 112 D HA 0.057 4.697 4.640 0.000 0.000 0.190 112 D C 0.902 177.176 176.300 -0.043 0.000 0.995 112 D CA 1.838 55.810 54.000 -0.046 0.000 0.834 112 D CB -1.008 39.773 40.800 -0.033 0.000 0.967 112 D HN 1.037 nan 8.370 nan 0.000 0.446 113 D N -0.412 119.960 120.400 -0.046 0.000 2.453 113 D HA 0.515 5.155 4.640 0.000 0.000 0.223 113 D C 0.961 177.235 176.300 -0.044 0.000 1.183 113 D CA 0.669 54.650 54.000 -0.032 0.000 0.933 113 D CB -0.630 40.157 40.800 -0.022 0.000 1.038 113 D HN 0.717 nan 8.370 nan 0.000 0.513 114 E N -0.026 120.161 120.200 -0.022 0.000 2.526 114 E HA 0.129 4.479 4.350 0.000 0.000 0.205 114 E C 2.134 178.774 176.600 0.068 0.000 1.104 114 E CA 1.384 57.788 56.400 0.007 0.000 0.899 114 E CB -1.065 28.694 29.700 0.098 0.000 0.838 114 E HN 0.832 nan 8.360 nan 0.000 0.564 115 S N -0.135 115.584 115.700 0.031 0.000 2.356 115 S HA 0.283 4.753 4.470 0.000 0.000 0.219 115 S C 2.217 176.834 174.600 0.029 0.000 1.036 115 S CA 1.225 59.454 58.200 0.048 0.000 0.965 115 S CB -0.075 63.145 63.200 0.034 0.000 0.864 115 S HN 0.793 nan 8.310 nan 0.000 0.471 116 R N 1.060 121.551 120.500 -0.015 0.000 2.978 116 R HA 0.778 5.118 4.340 0.000 0.000 0.298 116 R C 1.267 177.502 176.300 -0.110 0.000 1.296 116 R CA 0.544 56.619 56.100 -0.041 0.000 1.181 116 R CB -1.457 28.823 30.300 -0.033 0.000 1.348 116 R HN 0.689 nan 8.270 nan 0.000 0.585 117 A N -0.203 122.526 122.820 -0.153 0.000 2.235 117 A HA 0.340 4.660 4.320 0.000 0.000 0.208 117 A C 1.393 178.742 177.584 -0.393 0.000 1.172 117 A CA 0.625 52.431 52.037 -0.385 0.000 0.786 117 A CB -0.082 18.444 19.000 -0.791 0.000 0.804 117 A HN 0.697 nan 8.150 nan 0.000 0.479 118 G N -0.094 108.587 108.800 -0.199 0.000 2.356 118 G HA2 0.542 4.502 3.960 0.000 0.000 0.298 118 G HA3 0.542 4.502 3.960 0.000 0.000 0.298 118 G C -0.212 174.561 174.900 -0.212 0.000 1.145 118 G CA -0.584 44.405 45.100 -0.185 0.000 0.850 118 G HN 0.417 nan 8.290 nan 0.000 0.487 119 R N 0.921 121.254 120.500 -0.279 0.000 2.795 119 R HA 0.587 4.927 4.340 0.000 0.000 0.275 119 R C -1.018 175.257 176.300 -0.042 0.000 0.981 119 R CA -0.826 55.144 56.100 -0.217 0.000 0.917 119 R CB 2.604 32.662 30.300 -0.403 0.000 1.202 119 R HN 0.415 nan 8.270 nan 0.000 0.469 120 I N 2.035 122.638 120.570 0.055 0.000 2.478 120 I HA 0.332 4.502 4.170 0.000 0.000 0.287 120 I C -0.905 175.280 176.117 0.113 0.000 1.042 120 I CA -0.966 60.406 61.300 0.120 0.000 1.067 120 I CB 2.240 40.287 38.000 0.078 0.000 1.233 120 I HN 0.191 nan 8.210 nan 0.000 0.431 121 V N 4.913 124.933 119.914 0.176 0.000 2.495 121 V HA 0.522 4.642 4.120 0.000 0.000 0.298 121 V C 0.163 176.271 176.094 0.024 0.000 1.031 121 V CA -0.492 61.834 62.300 0.043 0.000 0.871 121 V CB 1.795 33.631 31.823 0.022 0.000 0.988 121 V HN 0.856 nan 8.190 nan 0.000 0.432 122 S N 3.866 119.496 115.700 -0.116 0.000 2.704 122 S HA 0.869 5.339 4.470 0.000 0.000 0.305 122 S C -1.238 173.301 174.600 -0.102 0.000 1.107 122 S CA -0.637 57.577 58.200 0.024 0.000 0.993 122 S CB 1.671 64.806 63.200 -0.108 0.000 1.110 122 S HN 0.450 nan 8.310 nan 0.000 0.534 123 Y N -0.569 119.829 120.300 0.164 0.000 2.605 123 Y HA 0.566 5.116 4.550 0.000 0.000 0.343 123 Y C 0.270 176.284 175.900 0.189 0.000 1.036 123 Y CA -0.941 57.269 58.100 0.183 0.000 1.065 123 Y CB 1.220 39.714 38.460 0.057 0.000 1.288 123 Y HN 0.648 nan 8.280 nan 0.000 0.481 124 D N -0.897 119.729 120.400 0.377 0.000 2.475 124 D HA 0.404 5.044 4.640 0.000 0.000 0.286 124 D C 0.586 176.989 176.300 0.171 0.000 1.205 124 D CA -0.001 54.150 54.000 0.252 0.000 1.092 124 D CB 0.901 41.859 40.800 0.265 0.000 1.147 124 D HN 0.250 nan 8.370 nan 0.000 0.575 125 V N -0.444 119.538 119.914 0.112 0.000 3.484 125 V HA 0.018 4.138 4.120 0.000 0.000 0.252 125 V C 1.677 177.805 176.094 0.057 0.000 1.282 125 V CA 0.359 62.701 62.300 0.070 0.000 1.104 125 V CB 0.505 32.356 31.823 0.048 0.000 0.868 125 V HN 0.444 nan 8.190 nan 0.000 0.457 126 V N -0.471 119.483 119.914 0.067 0.000 3.646 126 V HA 0.563 4.683 4.120 0.000 0.000 0.277 126 V C 1.228 177.352 176.094 0.049 0.000 1.274 126 V CA 0.753 63.081 62.300 0.047 0.000 1.164 126 V CB -0.655 31.195 31.823 0.044 0.000 0.926 126 V HN 0.851 nan 8.190 nan 0.000 0.442 127 G N -0.435 108.412 108.800 0.079 0.000 2.204 127 G HA2 -0.073 3.887 3.960 0.000 0.000 0.244 127 G HA3 -0.073 3.887 3.960 0.000 0.000 0.244 127 G C 0.395 175.335 174.900 0.066 0.000 1.062 127 G CA -0.060 45.093 45.100 0.090 0.000 0.798 127 G HN 1.452 nan 8.290 nan 0.000 0.496 128 G N -0.999 107.840 108.800 0.065 0.000 2.448 128 G HA2 0.871 4.831 3.960 0.000 0.000 0.285 128 G HA3 0.871 4.831 3.960 0.000 0.000 0.285 128 G C 0.001 174.648 174.900 -0.422 0.000 1.176 128 G CA 0.572 45.559 45.100 -0.189 0.000 0.852 128 G HN 1.418 nan 8.290 nan 0.000 0.530 129 R N 0.197 120.245 120.500 -0.754 0.000 2.460 129 R HA 0.735 5.075 4.340 0.000 0.000 0.303 129 R C -1.400 174.309 176.300 -0.985 0.000 0.968 129 R CA -0.705 54.900 56.100 -0.825 0.000 0.889 129 R CB 0.605 30.603 30.300 -0.503 0.000 1.123 129 R HN 0.713 nan 8.270 nan 0.000 0.455 130 Y N 0.405 120.440 120.300 -0.442 0.000 2.457 130 Y HA 0.380 4.930 4.550 0.000 0.000 0.343 130 Y C 0.106 175.862 175.900 -0.240 0.000 0.994 130 Y CA -1.070 56.866 58.100 -0.274 0.000 1.031 130 Y CB 2.559 40.877 38.460 -0.236 0.000 1.246 130 Y HN 0.580 nan 8.280 nan 0.000 0.449 131 E N 1.957 122.152 120.200 -0.008 0.000 2.259 131 E HA 0.226 4.576 4.350 0.000 0.000 0.281 131 E C 0.778 177.336 176.600 -0.071 0.000 1.027 131 E CA 0.434 56.816 56.400 -0.030 0.000 0.838 131 E CB 1.593 31.284 29.700 -0.015 0.000 1.066 131 E HN 1.001 nan 8.360 nan 0.000 0.401 132 E N 3.653 123.798 120.200 -0.092 0.000 2.007 132 E HA -0.224 4.126 4.350 0.000 0.000 0.203 132 E C 0.743 177.278 176.600 -0.110 0.000 1.020 132 E CA 1.780 58.094 56.400 -0.144 0.000 0.845 132 E CB -0.551 29.096 29.700 -0.089 0.000 0.779 132 E HN 0.666 nan 8.360 nan 0.000 0.466 133 R N -1.973 118.489 120.500 -0.064 0.000 3.422 133 R HA -0.114 4.226 4.340 0.000 0.000 0.267 133 R C 0.453 176.722 176.300 -0.051 0.000 1.074 133 R CA 0.412 56.485 56.100 -0.046 0.000 0.718 133 R CB -2.191 28.086 30.300 -0.040 0.000 1.157 133 R HN 1.071 nan 8.270 nan 0.000 0.440 134 A N -1.647 121.137 122.820 -0.060 0.000 2.449 134 A HA 0.485 4.805 4.320 0.000 0.000 0.238 134 A C 1.215 178.811 177.584 0.019 0.000 1.009 134 A CA 0.731 52.732 52.037 -0.060 0.000 1.136 134 A CB 0.398 19.286 19.000 -0.187 0.000 1.152 134 A HN 0.898 nan 8.150 nan 0.000 0.469 135 G N -0.590 108.248 108.800 0.063 0.000 2.322 135 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 135 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 135 G C 0.181 175.250 174.900 0.281 0.000 0.992 135 G CA 1.452 46.655 45.100 0.172 0.000 0.624 135 G HN 2.245 nan 8.290 nan 0.000 0.543 136 Y N -2.732 117.626 120.300 0.098 0.000 2.609 136 Y HA 0.844 5.394 4.550 0.000 0.000 0.336 136 Y C -0.647 175.377 175.900 0.208 0.000 1.129 136 Y CA -1.164 57.014 58.100 0.130 0.000 1.040 136 Y CB 0.972 39.495 38.460 0.105 0.000 1.310 136 Y HN 0.480 nan 8.280 nan 0.000 0.460 137 H N 0.867 120.028 119.070 0.152 0.000 2.932 137 H HA 0.893 5.449 4.556 0.000 0.000 0.307 137 H C -1.753 173.658 175.328 0.139 0.000 1.391 137 H CA -0.026 56.062 56.048 0.066 0.000 1.130 137 H CB 2.112 31.879 29.762 0.007 0.000 1.836 137 H HN 1.237 nan 8.280 nan 0.000 0.522 138 A N 0.601 123.212 122.820 -0.349 0.000 2.608 138 A HA 0.645 4.965 4.320 0.000 0.000 0.292 138 A C -1.591 175.857 177.584 -0.226 0.000 1.066 138 A CA -0.033 51.918 52.037 -0.143 0.000 0.676 138 A CB 0.779 19.744 19.000 -0.059 0.000 1.277 138 A HN 1.230 nan 8.150 nan 0.000 0.413 139 V N -1.804 118.081 119.914 -0.047 0.000 3.012 139 V HA 1.024 5.144 4.120 0.000 0.000 0.307 139 V C 0.052 176.150 176.094 0.007 0.000 1.166 139 V CA 0.179 62.474 62.300 -0.009 0.000 0.974 139 V CB 0.948 32.813 31.823 0.070 0.000 1.040 139 V HN 2.934 nan 8.190 nan 0.000 0.428 140 G N 2.281 111.084 108.800 0.004 0.000 2.354 140 G HA2 0.272 4.232 3.960 0.000 0.000 0.582 140 G HA3 0.272 4.232 3.960 0.000 0.000 0.582 140 G C 0.288 175.187 174.900 -0.002 0.000 1.316 140 G CA 0.192 45.296 45.100 0.007 0.000 0.995 140 G HN 1.772 nan 8.290 nan 0.000 0.573 141 S N -0.495 115.205 115.700 -0.001 0.000 2.359 141 S HA -0.034 4.436 4.470 0.000 0.000 0.223 141 S C 2.321 176.917 174.600 -0.007 0.000 1.039 141 S CA 2.265 60.463 58.200 -0.004 0.000 1.042 141 S CB -0.476 62.721 63.200 -0.005 0.000 0.915 141 S HN 1.986 nan 8.310 nan 0.000 0.439 142 G N 1.338 110.133 108.800 -0.008 0.000 3.210 142 G HA2 0.184 4.144 3.960 0.000 0.000 0.220 142 G HA3 0.184 4.144 3.960 0.000 0.000 0.220 142 G C 1.321 176.216 174.900 -0.008 0.000 1.200 142 G CA 0.497 45.592 45.100 -0.008 0.000 0.834 142 G HN 0.617 nan 8.290 nan 0.000 0.524 143 S N 0.781 116.471 115.700 -0.017 0.000 2.348 143 S HA -0.126 4.344 4.470 0.000 0.000 0.221 143 S C 2.259 176.843 174.600 -0.028 0.000 1.033 143 S CA 0.868 59.047 58.200 -0.035 0.000 1.010 143 S CB -0.504 62.656 63.200 -0.067 0.000 0.891 143 S HN 0.272 nan 8.310 nan 0.000 0.442 144 L N 1.649 122.859 121.223 -0.022 0.000 2.089 144 L HA -0.185 4.155 4.340 0.000 0.000 0.213 144 L C 3.165 180.040 176.870 0.008 0.000 1.079 144 L CA 1.467 56.302 54.840 -0.008 0.000 0.758 144 L CB -0.911 41.145 42.059 -0.005 0.000 0.891 144 L HN 0.532 nan 8.230 nan 0.000 0.433 145 A N -0.335 122.489 122.820 0.007 0.000 1.872 145 A HA -0.034 4.286 4.320 0.000 0.000 0.214 145 A C 2.540 180.137 177.584 0.022 0.000 1.187 145 A CA 1.387 53.432 52.037 0.014 0.000 0.614 145 A CB -0.712 18.294 19.000 0.010 0.000 0.826 145 A HN 0.365 nan 8.150 nan 0.000 0.442 146 A N -0.261 122.572 122.820 0.021 0.000 1.902 146 A HA 0.020 4.340 4.320 0.000 0.000 0.217 146 A C 2.392 180.006 177.584 0.050 0.000 1.181 146 A CA 2.889 54.944 52.037 0.030 0.000 0.623 146 A CB -0.999 18.019 19.000 0.030 0.000 0.818 146 A HN 0.702 nan 8.150 nan 0.000 0.443 147 K N -0.335 120.110 120.400 0.074 0.000 2.032 147 K HA -0.156 4.164 4.320 0.000 0.000 0.209 147 K C 2.262 178.965 176.600 0.172 0.000 1.048 147 K CA 2.292 58.688 56.287 0.182 0.000 0.927 147 K CB -1.385 31.182 32.500 0.111 0.000 0.712 147 K HN 0.506 nan 8.250 nan 0.000 0.441 148 S N 0.224 115.976 115.700 0.086 0.000 2.368 148 S HA 0.041 4.511 4.470 0.000 0.000 0.225 148 S C 2.551 177.161 174.600 0.017 0.000 1.030 148 S CA 1.040 59.275 58.200 0.058 0.000 0.999 148 S CB -0.445 62.778 63.200 0.038 0.000 0.844 148 S HN 0.814 nan 8.310 nan 0.000 0.459 149 A N 2.097 124.918 122.820 0.002 0.000 1.851 149 A HA -0.091 4.229 4.320 0.000 0.000 0.216 149 A C 1.973 179.502 177.584 -0.091 0.000 1.195 149 A CA 1.371 53.393 52.037 -0.026 0.000 0.622 149 A CB -0.850 18.145 19.000 -0.009 0.000 0.831 149 A HN 0.377 nan 8.150 nan 0.000 0.444 150 L N 0.008 121.131 121.223 -0.168 0.000 2.127 150 L HA -0.144 4.196 4.340 0.000 0.000 0.211 150 L C 2.262 178.838 176.870 -0.491 0.000 1.089 150 L CA 2.141 56.723 54.840 -0.430 0.000 0.757 150 L CB -1.298 40.285 42.059 -0.793 0.000 0.899 150 L HN 0.523 nan 8.230 nan 0.000 0.434 151 K N -0.712 119.551 120.400 -0.229 0.000 2.442 151 K HA -0.189 4.131 4.320 0.000 0.000 0.199 151 K C 1.601 178.173 176.600 -0.045 0.000 1.044 151 K CA 0.970 57.244 56.287 -0.021 0.000 0.941 151 K CB 0.305 32.874 32.500 0.115 0.000 0.759 151 K HN 0.203 nan 8.250 nan 0.000 0.472 152 K N 0.055 120.406 120.400 -0.082 0.000 2.324 152 K HA 0.089 4.409 4.320 0.000 0.000 0.222 152 K C 1.713 178.270 176.600 -0.072 0.000 1.107 152 K CA 0.570 56.826 56.287 -0.052 0.000 0.873 152 K CB -0.422 32.059 32.500 -0.032 0.000 1.270 152 K HN 0.215 nan 8.250 nan 0.000 0.456 153 I N -1.033 119.485 120.570 -0.086 0.000 3.493 153 I HA 0.066 4.236 4.170 0.000 0.000 0.311 153 I C 0.049 176.103 176.117 -0.104 0.000 1.210 153 I CA -0.004 61.248 61.300 -0.080 0.000 1.210 153 I CB -1.193 36.767 38.000 -0.068 0.000 0.993 153 I HN -0.052 nan 8.210 nan 0.000 0.539 154 Y N 0.749 120.966 120.300 -0.137 0.000 2.477 154 Y HA 0.747 5.297 4.550 0.000 0.000 0.347 154 Y C -0.297 175.565 175.900 -0.062 0.000 0.981 154 Y CA -0.860 57.159 58.100 -0.135 0.000 1.033 154 Y CB 1.359 39.643 38.460 -0.293 0.000 1.245 154 Y HN 0.397 nan 8.280 nan 0.000 0.455 155 S N 2.881 118.573 115.700 -0.013 0.000 2.540 155 S HA 0.775 5.245 4.470 0.000 0.000 0.275 155 S C -3.098 171.536 174.600 0.056 0.000 1.123 155 S CA -1.356 56.858 58.200 0.024 0.000 0.907 155 S CB 1.691 64.900 63.200 0.014 0.000 1.081 155 S HN 0.663 nan 8.310 nan 0.000 0.476 156 P HA 0.100 nan 4.420 nan 0.000 0.283 156 P C 0.186 177.541 177.300 0.092 0.000 1.388 156 P CA 0.976 64.130 63.100 0.089 0.000 0.977 156 P CB -0.577 31.166 31.700 0.072 0.000 1.287 157 D N -0.783 119.673 120.400 0.094 0.000 5.247 157 D HA 0.221 4.861 4.640 0.000 0.000 0.184 157 D C 0.409 176.763 176.300 0.090 0.000 1.197 157 D CA 1.095 55.157 54.000 0.104 0.000 0.747 157 D CB -0.991 39.855 40.800 0.076 0.000 1.304 157 D HN 0.494 nan 8.370 nan 0.000 0.732 158 S N 0.559 116.326 115.700 0.113 0.000 2.705 158 S HA 0.597 5.067 4.470 0.000 0.000 0.280 158 S C -0.954 173.636 174.600 -0.016 0.000 1.174 158 S CA -0.893 57.333 58.200 0.042 0.000 0.823 158 S CB 1.484 64.695 63.200 0.019 0.000 1.162 158 S HN 0.444 nan 8.310 nan 0.000 0.487 159 D N 1.097 121.448 120.400 -0.083 0.000 2.378 159 D HA 0.171 4.811 4.640 0.000 0.000 0.238 159 D C 0.503 176.567 176.300 -0.392 0.000 1.180 159 D CA 0.014 53.920 54.000 -0.157 0.000 0.895 159 D CB 0.318 41.048 40.800 -0.116 0.000 1.192 159 D HN 0.738 nan 8.370 nan 0.000 0.438 160 E N 0.161 120.095 120.200 -0.444 0.000 2.359 160 E HA 0.012 4.362 4.350 0.000 0.000 0.187 160 E C 0.689 177.085 176.600 -0.340 0.000 1.081 160 E CA 0.122 56.109 56.400 -0.688 0.000 0.929 160 E CB 0.059 29.522 29.700 -0.394 0.000 1.086 160 E HN 0.553 nan 8.360 nan 0.000 0.462 161 E N -0.657 119.397 120.200 -0.244 0.000 2.414 161 E HA 0.032 4.382 4.350 0.000 0.000 0.208 161 E C 1.747 178.273 176.600 -0.124 0.000 0.820 161 E CA 0.454 56.768 56.400 -0.143 0.000 1.143 161 E CB -0.294 29.346 29.700 -0.100 0.000 1.150 161 E HN 0.144 nan 8.360 nan 0.000 0.540 162 T N 0.331 114.802 114.554 -0.138 0.000 2.809 162 T HA 0.175 4.525 4.350 0.000 0.000 0.260 162 T C 2.383 177.029 174.700 -0.090 0.000 1.039 162 T CA 1.506 63.549 62.100 -0.095 0.000 1.141 162 T CB -0.223 68.599 68.868 -0.077 0.000 0.869 162 T HN 0.521 nan 8.240 nan 0.000 0.437 163 A N 1.626 124.364 122.820 -0.136 0.000 1.873 163 A HA 0.004 4.324 4.320 0.000 0.000 0.215 163 A C 2.162 179.723 177.584 -0.038 0.000 1.186 163 A CA 1.161 53.159 52.037 -0.065 0.000 0.616 163 A CB -0.893 18.075 19.000 -0.054 0.000 0.823 163 A HN 0.400 nan 8.150 nan 0.000 0.442 164 L N -0.074 121.100 121.223 -0.081 0.000 2.261 164 L HA -0.124 4.216 4.340 0.000 0.000 0.216 164 L C 2.214 179.076 176.870 -0.012 0.000 1.114 164 L CA 2.312 57.136 54.840 -0.027 0.000 0.777 164 L CB -0.799 41.231 42.059 -0.048 0.000 0.910 164 L HN 0.505 nan 8.230 nan 0.000 0.440 165 R N -0.051 120.430 120.500 -0.031 0.000 2.055 165 R HA 0.081 4.421 4.340 0.000 0.000 0.226 165 R C 2.169 178.464 176.300 -0.010 0.000 1.135 165 R CA 1.504 57.591 56.100 -0.022 0.000 0.959 165 R CB -0.855 29.422 30.300 -0.038 0.000 0.854 165 R HN 0.283 nan 8.270 nan 0.000 0.431 166 A N 0.379 123.189 122.820 -0.018 0.000 2.070 166 A HA 0.000 4.320 4.320 0.000 0.000 0.220 166 A C 2.262 179.848 177.584 0.004 0.000 1.159 166 A CA 1.614 53.640 52.037 -0.020 0.000 0.656 166 A CB -0.821 18.156 19.000 -0.039 0.000 0.800 166 A HN 0.552 nan 8.150 nan 0.000 0.453 167 A N -0.099 122.737 122.820 0.027 0.000 1.898 167 A HA 0.067 4.387 4.320 0.000 0.000 0.214 167 A C 1.872 179.495 177.584 0.066 0.000 1.183 167 A CA 1.302 53.370 52.037 0.053 0.000 0.622 167 A CB -0.322 18.719 19.000 0.067 0.000 0.824 167 A HN 0.380 nan 8.150 nan 0.000 0.444 168 I N 0.311 120.923 120.570 0.070 0.000 2.676 168 I HA -0.111 4.059 4.170 0.000 0.000 0.259 168 I C 2.784 178.991 176.117 0.151 0.000 1.194 168 I CA 1.472 62.840 61.300 0.113 0.000 1.473 168 I CB -1.786 36.282 38.000 0.112 0.000 1.096 168 I HN 0.580 nan 8.210 nan 0.000 0.443 169 E N 1.649 121.901 120.200 0.086 0.000 2.006 169 E HA -0.204 4.146 4.350 0.000 0.000 0.192 169 E C 2.274 178.936 176.600 0.104 0.000 0.993 169 E CA 1.756 58.199 56.400 0.071 0.000 0.808 169 E CB -1.020 28.684 29.700 0.007 0.000 0.764 169 E HN 0.618 nan 8.360 nan 0.000 0.449 170 S N 0.160 115.895 115.700 0.058 0.000 2.399 170 S HA 0.030 4.500 4.470 0.000 0.000 0.231 170 S C 2.404 177.045 174.600 0.068 0.000 1.022 170 S CA 2.063 60.292 58.200 0.048 0.000 0.983 170 S CB -0.930 62.280 63.200 0.017 0.000 0.803 170 S HN 1.225 nan 8.310 nan 0.000 0.480 171 L N -0.547 120.724 121.223 0.080 0.000 2.353 171 L HA 0.224 4.564 4.340 0.000 0.000 0.220 171 L C 2.466 179.362 176.870 0.045 0.000 1.133 171 L CA 1.835 56.710 54.840 0.058 0.000 0.798 171 L CB -2.075 40.022 42.059 0.062 0.000 0.922 171 L HN 0.537 nan 8.230 nan 0.000 0.445 172 Y N -0.179 120.120 120.300 -0.001 0.000 2.301 172 Y HA -0.072 4.478 4.550 0.000 0.000 0.295 172 Y C 2.570 178.466 175.900 -0.007 0.000 1.119 172 Y CA 1.317 59.413 58.100 -0.005 0.000 1.162 172 Y CB 0.355 38.813 38.460 -0.004 0.000 1.046 172 Y HN 0.431 nan 8.280 nan 0.000 0.538 173 D N -0.336 120.163 120.400 0.165 0.000 2.224 173 D HA -0.107 4.533 4.640 0.000 0.000 0.205 173 D C 2.142 178.466 176.300 0.041 0.000 0.965 173 D CA 1.075 55.131 54.000 0.094 0.000 0.852 173 D CB -0.266 40.574 40.800 0.066 0.000 0.947 173 D HN 0.400 nan 8.370 nan 0.000 0.494 174 A N 1.509 124.344 122.820 0.025 0.000 1.877 174 A HA -0.067 4.253 4.320 0.000 0.000 0.216 174 A C 2.358 179.930 177.584 -0.021 0.000 1.186 174 A CA 2.067 54.105 52.037 0.002 0.000 0.620 174 A CB -0.679 18.320 19.000 -0.001 0.000 0.822 174 A HN 0.233 nan 8.150 nan 0.000 0.443 175 A N -0.465 122.323 122.820 -0.054 0.000 2.070 175 A HA -0.136 4.184 4.320 0.000 0.000 0.220 175 A C 1.713 179.259 177.584 -0.063 0.000 1.159 175 A CA 1.888 53.870 52.037 -0.092 0.000 0.656 175 A CB -0.524 18.359 19.000 -0.195 0.000 0.800 175 A HN 0.468 nan 8.150 nan 0.000 0.453 176 D N 0.638 121.023 120.400 -0.024 0.000 2.084 176 D HA -0.074 4.566 4.640 0.000 0.000 0.196 176 D C 0.201 176.500 176.300 -0.001 0.000 0.985 176 D CA 1.262 55.265 54.000 0.004 0.000 0.826 176 D CB -0.186 40.639 40.800 0.042 0.000 0.978 176 D HN 0.408 nan 8.370 nan 0.000 0.456 177 D N 0.521 120.922 120.400 0.001 0.000 2.894 177 D HA 0.161 4.801 4.640 0.000 0.000 0.248 177 D C -0.580 175.716 176.300 -0.006 0.000 1.291 177 D CA 0.007 54.007 54.000 -0.000 0.000 0.840 177 D CB 0.343 41.146 40.800 0.005 0.000 1.044 177 D HN 0.069 nan 8.370 nan 0.000 0.484 178 D N -0.069 120.323 120.400 -0.014 0.000 2.219 178 D HA -0.086 4.554 4.640 0.000 0.000 0.191 178 D C 0.841 177.126 176.300 -0.025 0.000 1.272 178 D CA -0.345 53.645 54.000 -0.017 0.000 0.873 178 D CB 0.760 41.550 40.800 -0.016 0.000 1.730 178 D HN -0.101 nan 8.370 nan 0.000 0.519 179 S N 1.947 117.635 115.700 -0.021 0.000 2.515 179 S HA 0.049 4.519 4.470 0.000 0.000 0.231 179 S C 1.730 176.314 174.600 -0.026 0.000 0.987 179 S CA 0.818 59.003 58.200 -0.025 0.000 0.936 179 S CB 0.126 63.315 63.200 -0.019 0.000 0.766 179 S HN 0.454 nan 8.310 nan 0.000 0.528 180 A N 0.949 123.756 122.820 -0.022 0.000 2.123 180 A HA 0.249 4.569 4.320 0.000 0.000 0.214 180 A C 1.866 179.435 177.584 -0.024 0.000 1.152 180 A CA 1.030 53.056 52.037 -0.019 0.000 0.728 180 A CB -0.541 18.452 19.000 -0.012 0.000 0.814 180 A HN 0.529 nan 8.150 nan 0.000 0.464 181 T N -1.229 113.305 114.554 -0.033 0.000 2.759 181 T HA 0.489 4.839 4.350 0.000 0.000 0.181 181 T C 0.980 175.640 174.700 -0.067 0.000 0.682 181 T CA 0.704 62.778 62.100 -0.043 0.000 2.176 181 T CB -0.347 68.497 68.868 -0.041 0.000 2.720 181 T HN 1.337 nan 8.240 nan 0.000 0.380 182 G N 0.943 109.685 108.800 -0.097 0.000 2.970 182 G HA2 0.140 4.100 3.960 0.000 0.000 0.249 182 G HA3 0.140 4.100 3.960 0.000 0.000 0.249 182 G C 0.461 175.250 174.900 -0.185 0.000 1.113 182 G CA 0.052 45.069 45.100 -0.138 0.000 1.119 182 G HN 0.778 nan 8.290 nan 0.000 0.552 183 G N 0.952 109.609 108.800 -0.239 0.000 2.199 183 G HA2 0.330 4.290 3.960 0.000 0.000 0.207 183 G HA3 0.330 4.290 3.960 0.000 0.000 0.207 183 G C -1.434 173.272 174.900 -0.323 0.000 1.564 183 G CA 0.315 45.261 45.100 -0.257 0.000 1.023 183 G HN 0.535 nan 8.290 nan 0.000 0.445 184 P HA 0.347 nan 4.420 nan 0.000 0.261 184 P C -0.730 176.378 177.300 -0.319 0.000 1.203 184 P CA 1.031 63.971 63.100 -0.267 0.000 0.767 184 P CB 0.168 31.935 31.700 0.112 0.000 0.785 185 D N 3.446 123.641 120.400 -0.341 0.000 2.464 185 D HA 0.215 4.855 4.640 0.000 0.000 0.243 185 D C 1.256 177.381 176.300 -0.292 0.000 1.104 185 D CA -0.472 53.376 54.000 -0.253 0.000 0.883 185 D CB -0.142 40.529 40.800 -0.214 0.000 1.050 185 D HN 0.253 nan 8.370 nan 0.000 0.524 186 L N 0.493 121.636 121.223 -0.133 0.000 2.079 186 L HA -0.094 4.246 4.340 0.000 0.000 0.210 186 L C 2.860 179.720 176.870 -0.016 0.000 1.081 186 L CA 1.568 56.385 54.840 -0.037 0.000 0.752 186 L CB -0.493 41.614 42.059 0.080 0.000 0.896 186 L HN 0.461 nan 8.230 nan 0.000 0.433 187 T N -0.594 113.942 114.554 -0.029 0.000 2.821 187 T HA -0.147 4.203 4.350 0.000 0.000 0.267 187 T C 2.407 177.092 174.700 -0.024 0.000 1.046 187 T CA 1.814 63.906 62.100 -0.013 0.000 1.139 187 T CB -0.224 68.635 68.868 -0.014 0.000 0.871 187 T HN 0.529 nan 8.240 nan 0.000 0.454 188 R N 0.498 120.958 120.500 -0.066 0.000 2.189 188 R HA 0.496 4.836 4.340 0.000 0.000 0.203 188 R C 1.987 178.258 176.300 -0.049 0.000 1.012 188 R CA 1.247 57.312 56.100 -0.059 0.000 1.015 188 R CB -0.960 29.293 30.300 -0.079 0.000 0.938 188 R HN 0.611 nan 8.270 nan 0.000 0.472 189 G N -2.177 106.556 108.800 -0.112 0.000 2.134 189 G HA2 0.186 4.146 3.960 0.000 0.000 0.209 189 G HA3 0.186 4.146 3.960 0.000 0.000 0.209 189 G C 0.386 175.218 174.900 -0.114 0.000 0.993 189 G CA 0.414 45.525 45.100 0.019 0.000 0.669 189 G HN 1.480 nan 8.290 nan 0.000 0.519 190 I N 0.223 120.568 120.570 -0.376 0.000 2.291 190 I HA 0.800 4.970 4.170 0.000 0.000 0.292 190 I C 0.113 175.937 176.117 -0.489 0.000 1.064 190 I CA -1.241 59.893 61.300 -0.278 0.000 1.269 190 I CB -0.680 37.203 38.000 -0.194 0.000 1.418 190 I HN 0.272 nan 8.210 nan 0.000 0.485 191 Y N 5.218 125.514 120.300 -0.007 0.000 2.468 191 Y HA 0.679 5.229 4.550 0.000 0.000 0.342 191 Y C -1.941 173.955 175.900 -0.006 0.000 1.021 191 Y CA -3.115 54.985 58.100 0.001 0.000 1.079 191 Y CB 1.078 39.545 38.460 0.010 0.000 1.226 191 Y HN 0.567 nan 8.280 nan 0.000 0.460 192 P HA 0.044 nan 4.420 nan 0.000 0.265 192 P C -0.513 176.830 177.300 0.072 0.000 1.193 192 P CA 0.055 63.200 63.100 0.075 0.000 0.765 192 P CB 0.450 32.197 31.700 0.079 0.000 0.823 193 T N 2.183 116.759 114.554 0.036 0.000 2.817 193 T HA 0.573 4.923 4.350 0.000 0.000 0.293 193 T C 0.078 174.791 174.700 0.020 0.000 0.964 193 T CA 0.014 62.123 62.100 0.015 0.000 1.085 193 T CB 0.585 69.437 68.868 -0.027 0.000 0.921 193 T HN 0.472 nan 8.240 nan 0.000 0.502 194 A N 2.717 125.549 122.820 0.019 0.000 2.435 194 A HA 0.935 5.255 4.320 0.000 0.000 0.296 194 A C -1.248 176.352 177.584 0.026 0.000 1.147 194 A CA -0.674 51.382 52.037 0.033 0.000 0.775 194 A CB 1.662 20.687 19.000 0.041 0.000 1.340 194 A HN 0.662 nan 8.150 nan 0.000 0.427 195 V N 0.542 120.485 119.914 0.049 0.000 2.882 195 V HA 0.545 4.665 4.120 0.000 0.000 0.295 195 V C -0.570 175.572 176.094 0.081 0.000 1.273 195 V CA -0.146 62.184 62.300 0.049 0.000 0.949 195 V CB 2.280 34.131 31.823 0.047 0.000 1.071 195 V HN 1.321 nan 8.190 nan 0.000 0.432 196 T N 2.716 117.315 114.554 0.075 0.000 2.856 196 T HA 0.902 5.252 4.350 0.000 0.000 0.283 196 T C -0.759 173.977 174.700 0.060 0.000 1.008 196 T CA -0.641 61.530 62.100 0.117 0.000 0.997 196 T CB 2.018 70.985 68.868 0.165 0.000 0.992 196 T HN 0.404 nan 8.240 nan 0.000 0.454 197 I N 1.507 122.107 120.570 0.050 0.000 2.545 197 I HA 0.678 4.848 4.170 0.000 0.000 0.292 197 I C 0.245 176.323 176.117 -0.064 0.000 1.040 197 I CA -0.635 60.657 61.300 -0.013 0.000 1.068 197 I CB 2.464 40.490 38.000 0.042 0.000 1.251 197 I HN 0.841 nan 8.210 nan 0.000 0.424 198 T N 2.059 116.494 114.554 -0.198 0.000 2.618 198 T HA 0.356 4.706 4.350 0.000 0.000 0.293 198 T C 0.702 174.895 174.700 -0.845 0.000 1.093 198 T CA 0.610 62.443 62.100 -0.445 0.000 1.061 198 T CB 1.297 70.030 68.868 -0.225 0.000 1.498 198 T HN 0.625 nan 8.240 nan 0.000 0.494 199 Q N -0.599 118.581 119.800 -1.033 0.000 2.500 199 Q HA 0.310 4.650 4.340 0.000 0.000 0.213 199 Q C 1.838 177.801 176.000 -0.062 0.000 0.974 199 Q CA 2.026 57.424 55.803 -0.676 0.000 0.918 199 Q CB -0.929 27.619 28.738 -0.317 0.000 0.980 199 Q HN 0.856 nan 8.270 nan 0.000 0.505 200 A N -1.558 121.166 122.820 -0.160 0.000 2.252 200 A HA 0.606 4.926 4.320 0.000 0.000 0.213 200 A C 1.459 178.854 177.584 -0.315 0.000 1.188 200 A CA 1.103 53.077 52.037 -0.106 0.000 0.863 200 A CB 0.088 19.028 19.000 -0.101 0.000 0.893 200 A HN 1.740 nan 8.150 nan 0.000 0.495 201 G N -1.729 106.724 108.800 -0.577 0.000 2.409 201 G HA2 0.474 4.434 3.960 0.000 0.000 0.421 201 G HA3 0.474 4.434 3.960 0.000 0.000 0.421 201 G C -0.261 174.392 174.900 -0.410 0.000 1.259 201 G CA -0.353 44.188 45.100 -0.933 0.000 1.011 201 G HN 1.483 nan 8.290 nan 0.000 0.497 202 A N -1.052 121.584 122.820 -0.307 0.000 2.312 202 A HA 0.907 5.227 4.320 0.000 0.000 0.326 202 A C -0.111 177.419 177.584 -0.090 0.000 1.172 202 A CA -0.015 51.945 52.037 -0.127 0.000 0.821 202 A CB 1.569 20.539 19.000 -0.051 0.000 1.166 202 A HN 2.016 nan 8.150 nan 0.000 0.493 203 V N 0.679 120.565 119.914 -0.047 0.000 2.808 203 V HA 0.605 4.725 4.120 0.000 0.000 0.308 203 V C 0.291 176.378 176.094 -0.011 0.000 1.099 203 V CA -0.260 62.020 62.300 -0.033 0.000 0.920 203 V CB 0.919 32.718 31.823 -0.039 0.000 1.014 203 V HN 1.253 nan 8.190 nan 0.000 0.425 204 H N 2.222 121.284 119.070 -0.012 0.000 2.864 204 H HA 0.641 5.197 4.556 0.000 0.000 0.281 204 H C 0.203 175.524 175.328 -0.012 0.000 1.093 204 H CA -0.378 55.664 56.048 -0.010 0.000 1.453 204 H CB 0.565 30.315 29.762 -0.019 0.000 1.462 204 H HN 0.700 nan 8.280 nan 0.000 0.480 205 V N 3.341 123.252 119.914 -0.005 0.000 3.083 205 V HA 0.028 4.148 4.120 0.000 0.000 0.303 205 V C 1.319 177.401 176.094 -0.019 0.000 1.151 205 V CA 0.743 63.036 62.300 -0.010 0.000 1.275 205 V CB 0.746 32.568 31.823 -0.002 0.000 0.950 205 V HN 1.142 nan 8.190 nan 0.000 0.506 206 S N 2.373 118.056 115.700 -0.028 0.000 2.584 206 S HA 0.431 4.901 4.470 0.000 0.000 0.273 206 S C 1.235 175.803 174.600 -0.053 0.000 1.311 206 S CA 0.007 58.185 58.200 -0.038 0.000 1.034 206 S CB 1.494 64.669 63.200 -0.041 0.000 0.939 206 S HN 0.987 nan 8.310 nan 0.000 0.513 207 E N 1.496 121.661 120.200 -0.058 0.000 2.219 207 E HA -0.113 4.237 4.350 0.000 0.000 0.198 207 E C 2.044 178.543 176.600 -0.169 0.000 0.998 207 E CA 2.164 58.509 56.400 -0.091 0.000 0.818 207 E CB -1.817 27.843 29.700 -0.067 0.000 0.741 207 E HN 1.023 nan 8.360 nan 0.000 0.477 208 E N 0.088 120.211 120.200 -0.129 0.000 2.033 208 E HA -0.092 4.258 4.350 0.000 0.000 0.189 208 E C 2.388 178.910 176.600 -0.129 0.000 0.979 208 E CA 1.454 57.770 56.400 -0.141 0.000 0.802 208 E CB -1.308 28.337 29.700 -0.092 0.000 0.763 208 E HN 0.554 nan 8.360 nan 0.000 0.449 209 T N 0.698 115.198 114.554 -0.089 0.000 2.946 209 T HA -0.130 4.220 4.350 0.000 0.000 0.271 209 T C 1.952 176.610 174.700 -0.069 0.000 1.104 209 T CA 1.613 63.672 62.100 -0.068 0.000 1.114 209 T CB -0.251 68.588 68.868 -0.049 0.000 0.867 209 T HN 0.522 nan 8.240 nan 0.000 0.513 210 T N 1.536 116.034 114.554 -0.094 0.000 2.925 210 T HA -0.031 4.319 4.350 0.000 0.000 0.245 210 T C 2.554 177.184 174.700 -0.118 0.000 1.025 210 T CA 1.044 63.105 62.100 -0.064 0.000 1.149 210 T CB -0.363 68.493 68.868 -0.021 0.000 0.866 210 T HN 0.581 nan 8.240 nan 0.000 0.437 211 S N 2.426 117.887 115.700 -0.399 0.000 2.353 211 S HA -0.125 4.345 4.470 0.000 0.000 0.222 211 S C 2.229 176.728 174.600 -0.169 0.000 1.035 211 S CA 1.661 59.498 58.200 -0.604 0.000 1.025 211 S CB -1.075 61.453 63.200 -1.120 0.000 0.902 211 S HN 0.639 nan 8.310 nan 0.000 0.440 212 E N 1.052 121.163 120.200 -0.148 0.000 2.515 212 E HA 0.393 4.743 4.350 0.000 0.000 0.201 212 E C 1.969 178.546 176.600 -0.039 0.000 1.071 212 E CA 1.031 57.389 56.400 -0.070 0.000 0.880 212 E CB -1.446 28.212 29.700 -0.071 0.000 0.828 212 E HN 0.985 nan 8.360 nan 0.000 0.540 213 L N -1.546 119.659 121.223 -0.030 0.000 2.425 213 L HA 0.772 5.112 4.340 0.000 0.000 0.215 213 L C 2.816 179.701 176.870 0.025 0.000 1.065 213 L CA 1.361 56.196 54.840 -0.008 0.000 0.842 213 L CB -0.845 41.208 42.059 -0.010 0.000 1.033 213 L HN 0.588 nan 8.230 nan 0.000 0.474 214 A N 0.086 122.955 122.820 0.081 0.000 2.072 214 A HA 0.186 4.506 4.320 0.000 0.000 0.216 214 A C 2.606 180.240 177.584 0.083 0.000 1.156 214 A CA 1.636 53.757 52.037 0.139 0.000 0.701 214 A CB -0.641 18.550 19.000 0.319 0.000 0.816 214 A HN 0.806 nan 8.150 nan 0.000 0.458 215 R N -0.755 119.791 120.500 0.077 0.000 2.115 215 R HA -0.008 4.332 4.340 0.000 0.000 0.226 215 R C 2.481 178.776 176.300 -0.007 0.000 1.100 215 R CA 2.074 58.201 56.100 0.044 0.000 0.980 215 R CB -1.606 28.720 30.300 0.043 0.000 0.875 215 R HN 0.697 nan 8.270 nan 0.000 0.445 216 R N 0.192 120.683 120.500 -0.015 0.000 2.075 216 R HA 0.197 4.537 4.340 0.000 0.000 0.232 216 R C 2.851 179.116 176.300 -0.058 0.000 1.126 216 R CA 2.179 58.260 56.100 -0.033 0.000 0.963 216 R CB -1.828 28.454 30.300 -0.029 0.000 0.858 216 R HN 0.916 nan 8.270 nan 0.000 0.435 217 I N 0.335 120.862 120.570 -0.073 0.000 2.179 217 I HA 0.092 4.262 4.170 0.000 0.000 0.242 217 I C 1.789 177.788 176.117 -0.196 0.000 1.088 217 I CA 1.323 62.546 61.300 -0.128 0.000 1.357 217 I CB -1.148 36.767 38.000 -0.142 0.000 1.051 217 I HN 0.240 nan 8.210 nan 0.000 0.409 218 V N 2.459 122.238 119.914 -0.223 0.000 2.442 218 V HA 0.409 4.529 4.120 0.000 0.000 0.272 218 V C 0.993 177.008 176.094 -0.130 0.000 0.989 218 V CA 0.171 62.331 62.300 -0.232 0.000 1.123 218 V CB -2.236 29.497 31.823 -0.150 0.000 1.008 218 V HN 2.183 nan 8.190 nan 0.000 0.469 219 A N 0.000 122.744 122.820 -0.127 0.000 2.254 219 A HA 0.000 4.320 4.320 0.000 0.000 0.244 219 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 219 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486