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 3ior_1_C DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ QQQQQQQQQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.560 176.600 -0.067 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 1 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 2 I N 1.308 121.837 120.570 -0.067 0.000 3.525 2 I HA 0.643 4.812 4.170 -0.002 0.000 0.311 2 I C 1.404 177.472 176.117 -0.081 0.000 1.329 2 I CA 2.060 63.310 61.300 -0.083 0.000 1.382 2 I CB -1.521 36.434 38.000 -0.073 0.000 1.328 2 I HN 2.038 nan 8.210 nan 0.000 0.493 3 E N 0.223 120.372 120.200 -0.085 0.000 3.668 3 E HA -0.171 4.178 4.350 -0.002 0.000 0.379 3 E C 1.724 178.291 176.600 -0.055 0.000 1.449 3 E CA 3.180 59.534 56.400 -0.076 0.000 1.618 3 E CB -1.862 27.780 29.700 -0.097 0.000 1.529 3 E HN 2.903 nan 8.360 nan 0.000 0.352 4 E N -0.098 120.071 120.200 -0.053 0.000 7.423 4 E HA 0.419 4.768 4.350 -0.002 0.000 0.390 4 E C 1.430 178.010 176.600 -0.033 0.000 0.628 4 E CA 1.177 57.552 56.400 -0.041 0.000 1.042 4 E CB -2.396 27.280 29.700 -0.039 0.000 0.940 4 E HN 2.690 nan 8.360 nan 0.000 0.271 5 G N 1.229 110.012 108.800 -0.029 0.000 2.284 5 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.261 5 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.261 5 G C 0.499 175.384 174.900 -0.026 0.000 0.997 5 G CA 1.623 46.707 45.100 -0.026 0.000 0.621 5 G HN 2.198 nan 8.290 nan 0.000 0.534 6 K N -0.879 119.505 120.400 -0.027 0.000 2.466 6 K HA 0.844 5.163 4.320 -0.002 0.000 0.260 6 K C -0.745 175.836 176.600 -0.032 0.000 1.011 6 K CA -1.179 55.093 56.287 -0.025 0.000 0.871 6 K CB 1.289 33.775 32.500 -0.022 0.000 1.404 6 K HN 0.140 nan 8.250 nan 0.000 0.450 7 L N 1.635 122.837 121.223 -0.035 0.000 2.265 7 L HA 0.537 4.876 4.340 -0.002 0.000 0.289 7 L C -0.886 175.945 176.870 -0.066 0.000 1.033 7 L CA -1.198 53.599 54.840 -0.073 0.000 0.814 7 L CB 1.752 43.728 42.059 -0.137 0.000 1.203 7 L HN 0.545 nan 8.230 nan 0.000 0.423 8 V N 6.325 126.203 119.914 -0.059 0.000 2.417 8 V HA 0.571 4.690 4.120 -0.002 0.000 0.291 8 V C -0.341 175.751 176.094 -0.002 0.000 1.024 8 V CA -0.277 62.013 62.300 -0.018 0.000 0.861 8 V CB 1.702 33.512 31.823 -0.022 0.000 0.985 8 V HN 0.569 nan 8.190 nan 0.000 0.436 9 I N 6.708 127.345 120.570 0.113 0.000 2.474 9 I HA 0.476 4.644 4.170 -0.002 0.000 0.294 9 I C -0.832 175.565 176.117 0.468 0.000 1.005 9 I CA -0.455 60.987 61.300 0.237 0.000 1.113 9 I CB 1.820 40.006 38.000 0.311 0.000 1.289 9 I HN 0.579 nan 8.210 nan 0.000 0.436 10 W N 6.572 127.993 121.300 0.202 0.000 2.497 10 W HA 0.806 5.465 4.660 -0.002 0.000 0.359 10 W C 0.036 176.765 176.519 0.349 0.000 1.131 10 W CA -0.829 56.640 57.345 0.208 0.000 1.280 10 W CB 1.116 30.665 29.460 0.149 0.000 1.319 10 W HN 0.283 nan 8.180 nan 0.000 0.626 11 I N 1.178 122.024 120.570 0.460 0.000 2.007 11 I HA 0.070 4.239 4.170 -0.002 0.000 0.317 11 I C -1.655 174.625 176.117 0.271 0.000 2.733 11 I CA -0.646 60.908 61.300 0.424 0.000 0.967 11 I CB 1.351 39.553 38.000 0.336 0.000 2.035 11 I HN 0.314 nan 8.210 nan 0.000 0.695 12 N N 0.729 119.589 118.700 0.266 0.000 2.370 12 N HA 0.559 5.298 4.740 -0.002 0.000 0.303 12 N C 0.583 176.177 175.510 0.141 0.000 1.103 12 N CA 0.554 53.733 53.050 0.216 0.000 0.848 12 N CB 2.083 40.722 38.487 0.255 0.000 1.235 12 N HN 0.725 nan 8.380 nan 0.000 0.496 13 G N 0.767 109.622 108.800 0.092 0.000 2.529 13 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.219 13 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.219 13 G C 0.694 175.660 174.900 0.109 0.000 1.177 13 G CA 1.371 46.517 45.100 0.076 0.000 0.773 13 G HN 0.839 nan 8.290 nan 0.000 0.573 14 D N 0.356 120.787 120.400 0.052 0.000 2.400 14 D HA 0.005 4.644 4.640 -0.002 0.000 0.242 14 D C 0.639 176.937 176.300 -0.003 0.000 1.077 14 D CA 0.591 54.596 54.000 0.009 0.000 0.943 14 D CB -0.002 40.782 40.800 -0.026 0.000 0.882 14 D HN 0.161 nan 8.370 nan 0.000 0.529 15 K N -0.501 119.919 120.400 0.033 0.000 2.350 15 K HA 0.536 4.855 4.320 -0.002 0.000 0.241 15 K C 0.478 177.059 176.600 -0.033 0.000 0.994 15 K CA -0.952 55.337 56.287 0.004 0.000 0.839 15 K CB 1.564 34.071 32.500 0.012 0.000 1.244 15 K HN -0.031 nan 8.250 nan 0.000 0.443 16 G N 1.908 110.662 108.800 -0.077 0.000 3.008 16 G HA2 0.114 4.073 3.960 -0.002 0.000 0.272 16 G HA3 0.114 4.073 3.960 -0.002 0.000 0.272 16 G C 0.601 175.430 174.900 -0.118 0.000 0.764 16 G CA -0.098 44.916 45.100 -0.144 0.000 2.029 16 G HN 0.610 nan 8.290 nan 0.000 0.587 17 Y N 0.051 120.309 120.300 -0.069 0.000 2.457 17 Y HA 0.032 4.581 4.550 -0.002 0.000 0.292 17 Y C 1.833 177.733 175.900 0.000 0.000 1.125 17 Y CA 0.491 58.565 58.100 -0.044 0.000 1.254 17 Y CB -0.354 38.094 38.460 -0.019 0.000 1.012 17 Y HN 0.326 nan 8.280 nan 0.000 0.555 18 N N 0.980 119.577 118.700 -0.172 0.000 2.250 18 N HA 0.017 4.755 4.740 -0.002 0.000 0.181 18 N C 2.091 177.597 175.510 -0.007 0.000 1.017 18 N CA 1.263 54.285 53.050 -0.045 0.000 0.866 18 N CB -0.782 37.612 38.487 -0.155 0.000 0.985 18 N HN 0.516 nan 8.380 nan 0.000 0.429 19 G N 0.712 109.482 108.800 -0.050 0.000 2.448 19 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.219 19 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.219 19 G C 1.427 176.339 174.900 0.020 0.000 1.127 19 G CA 0.439 45.529 45.100 -0.017 0.000 0.766 19 G HN 0.220 nan 8.290 nan 0.000 0.552 20 L N 0.906 122.148 121.223 0.031 0.000 2.095 20 L HA 0.373 4.712 4.340 -0.002 0.000 0.204 20 L C 3.006 179.970 176.870 0.155 0.000 1.080 20 L CA 1.775 56.663 54.840 0.080 0.000 0.759 20 L CB -0.516 41.555 42.059 0.020 0.000 0.914 20 L HN 0.173 nan 8.230 nan 0.000 0.439 21 A N -0.744 122.165 122.820 0.149 0.000 2.024 21 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 21 A C 2.097 179.767 177.584 0.143 0.000 1.164 21 A CA 1.685 53.818 52.037 0.159 0.000 0.643 21 A CB -0.524 18.576 19.000 0.167 0.000 0.806 21 A HN 0.508 nan 8.150 nan 0.000 0.451 22 E N -0.258 120.013 120.200 0.117 0.000 2.208 22 E HA -0.066 4.282 4.350 -0.002 0.000 0.193 22 E C 2.077 178.765 176.600 0.147 0.000 0.988 22 E CA 1.159 57.624 56.400 0.109 0.000 0.828 22 E CB -0.339 29.402 29.700 0.068 0.000 0.763 22 E HN 0.467 nan 8.360 nan 0.000 0.478 23 V N 0.068 120.090 119.914 0.179 0.000 2.591 23 V HA -0.044 4.075 4.120 -0.002 0.000 0.249 23 V C 2.325 178.656 176.094 0.395 0.000 1.053 23 V CA 1.522 63.968 62.300 0.243 0.000 1.068 23 V CB -0.820 31.111 31.823 0.179 0.000 0.689 23 V HN 0.250 nan 8.190 nan 0.000 0.462 24 G N 0.325 109.340 108.800 0.359 0.000 2.432 24 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.219 24 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.219 24 G C 1.564 176.625 174.900 0.269 0.000 1.135 24 G CA 1.179 46.466 45.100 0.311 0.000 0.767 24 G HN 0.470 nan 8.290 nan 0.000 0.550 25 K N 0.947 121.474 120.400 0.212 0.000 1.973 25 K HA -0.075 4.244 4.320 -0.002 0.000 0.212 25 K C 2.422 179.138 176.600 0.193 0.000 1.047 25 K CA 1.700 58.086 56.287 0.164 0.000 0.937 25 K CB -0.344 32.231 32.500 0.125 0.000 0.721 25 K HN 0.121 nan 8.250 nan 0.000 0.440 26 K N 0.101 120.640 120.400 0.233 0.000 2.044 26 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 26 K C 2.014 178.840 176.600 0.376 0.000 1.049 26 K CA 1.846 58.295 56.287 0.271 0.000 0.927 26 K CB -0.985 31.678 32.500 0.272 0.000 0.713 26 K HN 0.236 nan 8.250 nan 0.000 0.443 27 F N 1.915 122.004 119.950 0.231 0.000 2.120 27 F HA -0.159 4.366 4.527 -0.002 0.000 0.300 27 F C 2.058 177.838 175.800 -0.033 0.000 1.095 27 F CA 2.191 60.165 58.000 -0.045 0.000 1.249 27 F CB -0.591 38.375 39.000 -0.057 0.000 0.995 27 F HN 0.354 nan 8.300 nan 0.000 0.480 28 E N -0.065 120.138 120.200 0.006 0.000 2.331 28 E HA -0.212 4.137 4.350 -0.002 0.000 0.199 28 E C 2.039 178.594 176.600 -0.075 0.000 1.008 28 E CA 1.000 57.344 56.400 -0.094 0.000 0.843 28 E CB 0.003 29.712 29.700 0.014 0.000 0.761 28 E HN 0.469 nan 8.360 nan 0.000 0.507 29 K N 0.286 120.686 120.400 0.001 0.000 2.007 29 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 29 K C 1.480 178.070 176.600 -0.017 0.000 1.047 29 K CA 1.434 57.731 56.287 0.017 0.000 0.937 29 K CB 0.023 32.566 32.500 0.072 0.000 0.718 29 K HN 0.176 nan 8.250 nan 0.000 0.438 30 D N -0.157 120.239 120.400 -0.007 0.000 2.348 30 D HA -0.018 4.620 4.640 -0.002 0.000 0.211 30 D C 1.115 177.358 176.300 -0.094 0.000 0.998 30 D CA 0.977 54.983 54.000 0.009 0.000 0.873 30 D CB 0.554 41.453 40.800 0.165 0.000 0.925 30 D HN 0.284 nan 8.370 nan 0.000 0.524 31 T N -2.288 112.114 114.554 -0.254 0.000 2.964 31 T HA 0.330 4.679 4.350 -0.002 0.000 0.250 31 T C 1.658 176.218 174.700 -0.234 0.000 0.982 31 T CA 0.355 62.275 62.100 -0.300 0.000 0.959 31 T CB 1.492 70.001 68.868 -0.598 0.000 1.141 31 T HN 0.170 nan 8.240 nan 0.000 0.494 32 G N 2.051 110.717 108.800 -0.224 0.000 2.176 32 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.253 32 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.253 32 G C 0.007 174.815 174.900 -0.152 0.000 0.979 32 G CA -0.149 44.865 45.100 -0.143 0.000 0.641 32 G HN 0.502 nan 8.290 nan 0.000 0.530 33 I N 1.421 121.839 120.570 -0.253 0.000 2.395 33 I HA 0.304 4.473 4.170 -0.002 0.000 0.289 33 I C 0.876 176.937 176.117 -0.093 0.000 1.023 33 I CA -0.925 60.265 61.300 -0.183 0.000 1.350 33 I CB 1.004 38.869 38.000 -0.226 0.000 1.409 33 I HN 0.415 nan 8.210 nan 0.000 0.507 34 K N 5.280 125.657 120.400 -0.039 0.000 2.276 34 K HA 0.507 4.826 4.320 -0.002 0.000 0.285 34 K C -0.999 175.607 176.600 0.011 0.000 1.062 34 K CA -0.591 55.695 56.287 -0.001 0.000 0.918 34 K CB 0.992 33.491 32.500 -0.001 0.000 1.055 34 K HN 0.306 nan 8.250 nan 0.000 0.477 35 V N 4.109 124.042 119.914 0.031 0.000 2.318 35 V HA 0.124 4.243 4.120 -0.002 0.000 0.271 35 V C -0.146 175.962 176.094 0.024 0.000 1.030 35 V CA -0.679 61.615 62.300 -0.011 0.000 0.844 35 V CB 0.984 32.758 31.823 -0.082 0.000 1.015 35 V HN 0.883 nan 8.190 nan 0.000 0.460 36 T N 4.549 119.117 114.554 0.024 0.000 2.909 36 T HA 0.528 4.877 4.350 -0.002 0.000 0.289 36 T C -0.113 174.641 174.700 0.090 0.000 1.005 36 T CA -0.305 61.830 62.100 0.058 0.000 1.084 36 T CB 1.631 70.531 68.868 0.054 0.000 0.975 36 T HN 0.358 nan 8.240 nan 0.000 0.509 37 V N 3.468 123.457 119.914 0.125 0.000 2.443 37 V HA 0.324 4.443 4.120 -0.002 0.000 0.293 37 V C -0.152 176.031 176.094 0.149 0.000 1.021 37 V CA -0.865 61.539 62.300 0.175 0.000 0.848 37 V CB 1.504 33.443 31.823 0.194 0.000 0.998 37 V HN 0.853 nan 8.190 nan 0.000 0.424 38 E N 3.272 123.595 120.200 0.205 0.000 2.175 38 E HA 0.400 4.749 4.350 -0.002 0.000 0.278 38 E C -0.769 175.779 176.600 -0.086 0.000 0.969 38 E CA -0.678 55.749 56.400 0.045 0.000 0.796 38 E CB 1.674 31.468 29.700 0.156 0.000 1.104 38 E HN 0.958 nan 8.360 nan 0.000 0.395 39 H N 0.749 119.646 119.070 -0.288 0.000 2.482 39 H HA 0.302 4.857 4.556 -0.002 0.000 0.231 39 H C -2.389 172.729 175.328 -0.350 0.000 1.612 39 H CA -2.222 53.611 56.048 -0.359 0.000 1.279 39 H CB -0.185 29.216 29.762 -0.601 0.000 1.562 39 H HN 0.244 nan 8.280 nan 0.000 0.553 40 P HA 0.146 nan 4.420 nan 0.000 0.306 40 P C -0.330 176.784 177.300 -0.309 0.000 1.301 40 P CA -0.290 62.503 63.100 -0.513 0.000 0.744 40 P CB 1.077 32.263 31.700 -0.857 0.000 1.400 41 D N -2.061 118.182 120.400 -0.262 0.000 2.442 41 D HA 0.221 4.859 4.640 -0.002 0.000 0.254 41 D C -0.413 175.795 176.300 -0.154 0.000 1.069 41 D CA -0.587 53.327 54.000 -0.144 0.000 1.017 41 D CB 0.408 41.153 40.800 -0.092 0.000 1.172 41 D HN -0.056 nan 8.370 nan 0.000 0.561 42 K N 0.725 121.078 120.400 -0.078 0.000 4.704 42 K HA -0.144 4.174 4.320 -0.002 0.000 0.263 42 K C 0.549 177.065 176.600 -0.140 0.000 0.677 42 K CA 0.287 56.529 56.287 -0.074 0.000 0.608 42 K CB -1.070 31.406 32.500 -0.040 0.000 2.194 42 K HN 0.366 nan 8.250 nan 0.000 0.377 43 L N -0.633 120.465 121.223 -0.207 0.000 2.599 43 L HA 0.104 4.443 4.340 -0.002 0.000 0.230 43 L C 1.691 178.438 176.870 -0.205 0.000 1.141 43 L CA 0.643 55.350 54.840 -0.220 0.000 0.877 43 L CB -0.117 41.742 42.059 -0.333 0.000 1.009 43 L HN 0.347 nan 8.230 nan 0.000 0.447 44 E N 0.434 120.332 120.200 -0.504 0.000 2.371 44 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 44 E C 1.034 177.598 176.600 -0.059 0.000 1.012 44 E CA 0.931 57.018 56.400 -0.521 0.000 0.860 44 E CB 0.155 29.238 29.700 -1.029 0.000 0.811 44 E HN 0.619 nan 8.360 nan 0.000 0.502 45 E N 0.074 120.244 120.200 -0.050 0.000 2.413 45 E HA 0.108 4.457 4.350 -0.002 0.000 0.203 45 E C 1.601 178.233 176.600 0.053 0.000 0.957 45 E CA 0.256 56.669 56.400 0.022 0.000 0.950 45 E CB 0.394 30.089 29.700 -0.008 0.000 0.957 45 E HN 0.022 nan 8.360 nan 0.000 0.497 46 K N -0.117 120.324 120.400 0.068 0.000 2.067 46 K HA 0.010 4.328 4.320 -0.002 0.000 0.203 46 K C 1.959 178.711 176.600 0.254 0.000 1.048 46 K CA 0.532 56.904 56.287 0.141 0.000 0.954 46 K CB -0.526 32.029 32.500 0.091 0.000 0.737 46 K HN 0.156 nan 8.250 nan 0.000 0.444 47 F N 3.331 123.415 119.950 0.223 0.000 2.147 47 F HA -0.166 4.360 4.527 -0.002 0.000 0.301 47 F C -1.073 174.621 175.800 -0.177 0.000 1.084 47 F CA 1.351 59.366 58.000 0.025 0.000 1.268 47 F CB -0.849 38.042 39.000 -0.182 0.000 1.009 47 F HN 0.061 nan 8.300 nan 0.000 0.486 48 P HA -0.049 nan 4.420 nan 0.000 0.236 48 P C 0.957 178.148 177.300 -0.182 0.000 1.177 48 P CA 1.142 64.114 63.100 -0.213 0.000 0.773 48 P CB 0.098 31.845 31.700 0.078 0.000 0.878 49 Q N -0.830 118.895 119.800 -0.125 0.000 2.304 49 Q HA -0.032 4.307 4.340 -0.002 0.000 0.204 49 Q C 2.029 177.952 176.000 -0.129 0.000 0.936 49 Q CA 0.690 56.443 55.803 -0.083 0.000 0.878 49 Q CB -0.537 28.188 28.738 -0.022 0.000 0.983 49 Q HN 0.094 nan 8.270 nan 0.000 0.516 50 V N -1.575 118.250 119.914 -0.147 0.000 2.343 50 V HA -0.082 4.037 4.120 -0.002 0.000 0.247 50 V C 1.848 177.753 176.094 -0.315 0.000 1.051 50 V CA 1.840 64.031 62.300 -0.181 0.000 1.036 50 V CB -1.071 30.675 31.823 -0.128 0.000 0.654 50 V HN 0.248 nan 8.190 nan 0.000 0.451 51 A N -0.197 122.309 122.820 -0.525 0.000 2.251 51 A HA 0.619 4.938 4.320 -0.002 0.000 0.209 51 A C 2.235 179.590 177.584 -0.382 0.000 1.187 51 A CA 0.990 52.683 52.037 -0.573 0.000 0.823 51 A CB -0.558 17.818 19.000 -1.041 0.000 0.846 51 A HN 0.895 nan 8.150 nan 0.000 0.486 52 A N 0.015 122.667 122.820 -0.280 0.000 1.968 52 A HA 0.010 4.328 4.320 -0.002 0.000 0.217 52 A C 1.942 179.448 177.584 -0.130 0.000 1.169 52 A CA 1.854 53.791 52.037 -0.168 0.000 0.638 52 A CB -0.631 18.314 19.000 -0.092 0.000 0.812 52 A HN 0.710 nan 8.150 nan 0.000 0.446 53 T N -4.947 109.528 114.554 -0.131 0.000 3.248 53 T HA 0.466 4.815 4.350 -0.002 0.000 0.271 53 T C 1.042 175.672 174.700 -0.116 0.000 1.005 53 T CA 0.804 62.845 62.100 -0.098 0.000 0.902 53 T CB -0.003 68.825 68.868 -0.067 0.000 1.102 53 T HN 1.610 nan 8.240 nan 0.000 0.548 54 G N 1.032 109.741 108.800 -0.153 0.000 2.162 54 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.260 54 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.260 54 G C -0.188 174.609 174.900 -0.172 0.000 0.976 54 G CA 0.246 45.254 45.100 -0.153 0.000 0.655 54 G HN 0.592 nan 8.290 nan 0.000 0.533 55 D N -0.099 120.179 120.400 -0.203 0.000 2.570 55 D HA 0.627 5.266 4.640 -0.002 0.000 0.266 55 D C 1.151 177.257 176.300 -0.324 0.000 1.182 55 D CA 0.823 54.697 54.000 -0.210 0.000 1.088 55 D CB 0.446 41.155 40.800 -0.151 0.000 1.186 55 D HN 1.358 nan 8.370 nan 0.000 0.618 56 G N 0.368 108.947 108.800 -0.368 0.000 2.725 56 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.220 56 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.220 56 G C -2.719 171.773 174.900 -0.679 0.000 1.357 56 G CA -0.682 44.002 45.100 -0.694 0.000 0.866 56 G HN 0.425 nan 8.290 nan 0.000 0.548 57 P HA 0.305 nan 4.420 nan 0.000 0.276 57 P C 0.143 177.261 177.300 -0.302 0.000 1.252 57 P CA -0.162 62.566 63.100 -0.620 0.000 0.802 57 P CB 0.771 32.021 31.700 -0.750 0.000 1.035 58 D N 0.160 120.447 120.400 -0.189 0.000 2.178 58 D HA -0.044 4.595 4.640 -0.002 0.000 0.202 58 D C 0.986 177.231 176.300 -0.092 0.000 0.974 58 D CA 1.617 55.546 54.000 -0.119 0.000 0.841 58 D CB 0.195 40.940 40.800 -0.092 0.000 0.953 58 D HN 0.408 nan 8.370 nan 0.000 0.478 59 I N -1.863 118.654 120.570 -0.087 0.000 2.802 59 I HA 0.497 4.666 4.170 -0.002 0.000 0.298 59 I C -1.840 174.260 176.117 -0.028 0.000 1.176 59 I CA -1.092 60.163 61.300 -0.075 0.000 1.025 59 I CB 2.956 40.917 38.000 -0.064 0.000 1.243 59 I HN -0.264 nan 8.210 nan 0.000 0.424 60 I N 5.647 126.161 120.570 -0.092 0.000 2.499 60 I HA 0.560 4.729 4.170 -0.002 0.000 0.288 60 I C -1.732 174.465 176.117 0.133 0.000 1.048 60 I CA -0.230 61.106 61.300 0.061 0.000 1.062 60 I CB 1.386 39.235 38.000 -0.253 0.000 1.238 60 I HN 0.519 nan 8.210 nan 0.000 0.426 61 F N 7.777 127.964 119.950 0.394 0.000 2.405 61 F HA 0.546 5.072 4.527 -0.002 0.000 0.355 61 F C -0.312 175.803 175.800 0.525 0.000 1.121 61 F CA -0.067 58.177 58.000 0.407 0.000 1.112 61 F CB 1.001 40.175 39.000 0.290 0.000 1.126 61 F HN 0.410 nan 8.300 nan 0.000 0.481 62 W N 1.586 123.061 121.300 0.292 0.000 2.989 62 W HA 0.620 5.279 4.660 -0.002 0.000 0.344 62 W C -1.413 174.991 176.519 -0.191 0.000 1.233 62 W CA -1.377 56.032 57.345 0.107 0.000 1.187 62 W CB 1.597 31.207 29.460 0.251 0.000 1.443 62 W HN 0.542 nan 8.180 nan 0.000 0.573 63 A N 1.385 123.908 122.820 -0.494 0.000 2.477 63 A HA 0.110 4.429 4.320 -0.002 0.000 0.246 63 A C 1.057 178.530 177.584 -0.185 0.000 1.078 63 A CA 0.932 52.812 52.037 -0.262 0.000 0.770 63 A CB -0.208 18.636 19.000 -0.260 0.000 1.011 63 A HN 0.849 nan 8.150 nan 0.000 0.494 64 H N 1.281 120.137 119.070 -0.356 0.000 2.394 64 H HA -0.237 4.318 4.556 -0.002 0.000 0.297 64 H C 1.235 176.482 175.328 -0.134 0.000 1.113 64 H CA 1.685 57.534 56.048 -0.331 0.000 1.277 64 H CB -0.088 29.608 29.762 -0.111 0.000 1.370 64 H HN 0.754 nan 8.280 nan 0.000 0.506 65 D N 0.470 120.466 120.400 -0.673 0.000 2.219 65 D HA -0.178 4.461 4.640 -0.002 0.000 0.205 65 D C 2.102 178.282 176.300 -0.199 0.000 0.970 65 D CA 0.774 54.438 54.000 -0.560 0.000 0.851 65 D CB -0.294 40.273 40.800 -0.388 0.000 0.943 65 D HN 0.273 nan 8.370 nan 0.000 0.488 66 R N -0.435 120.000 120.500 -0.108 0.000 2.193 66 R HA 0.054 4.393 4.340 -0.002 0.000 0.213 66 R C 1.828 177.909 176.300 -0.366 0.000 1.055 66 R CA 0.324 56.307 56.100 -0.195 0.000 0.995 66 R CB -0.733 29.522 30.300 -0.074 0.000 0.893 66 R HN 0.124 nan 8.270 nan 0.000 0.459 67 F N -0.758 118.998 119.950 -0.324 0.000 2.206 67 F HA 0.179 4.705 4.527 -0.002 0.000 0.298 67 F C 2.271 177.983 175.800 -0.146 0.000 1.090 67 F CA 1.087 58.983 58.000 -0.174 0.000 1.323 67 F CB -1.183 37.842 39.000 0.041 0.000 1.028 67 F HN 0.168 nan 8.300 nan 0.000 0.492 68 G N -0.097 108.750 108.800 0.079 0.000 2.475 68 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.220 68 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.220 68 G C 2.041 176.849 174.900 -0.154 0.000 1.125 68 G CA 1.050 46.148 45.100 -0.004 0.000 0.755 68 G HN 0.513 nan 8.290 nan 0.000 0.565 69 G N -0.048 108.672 108.800 -0.132 0.000 2.414 69 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.215 69 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.215 69 G C 1.565 176.451 174.900 -0.023 0.000 1.188 69 G CA 1.023 46.054 45.100 -0.115 0.000 0.783 69 G HN 0.347 nan 8.290 nan 0.000 0.537 70 Y N 1.458 121.769 120.300 0.019 0.000 2.049 70 Y HA -0.050 4.498 4.550 -0.002 0.000 0.277 70 Y C 3.272 179.116 175.900 -0.094 0.000 1.143 70 Y CA 0.344 58.458 58.100 0.023 0.000 1.115 70 Y CB -1.438 37.034 38.460 0.021 0.000 0.975 70 Y HN 0.259 nan 8.280 nan 0.000 0.487 71 A N -0.048 122.766 122.820 -0.011 0.000 1.940 71 A HA -0.362 3.957 4.320 -0.002 0.000 0.221 71 A C 2.316 179.666 177.584 -0.391 0.000 1.190 71 A CA 2.404 54.316 52.037 -0.209 0.000 0.647 71 A CB -1.060 17.777 19.000 -0.272 0.000 0.821 71 A HN 0.633 nan 8.150 nan 0.000 0.457 72 Q N -0.607 118.891 119.800 -0.504 0.000 2.016 72 Q HA -0.131 4.208 4.340 -0.002 0.000 0.200 72 Q C 2.136 178.050 176.000 -0.143 0.000 0.978 72 Q CA 1.752 57.312 55.803 -0.404 0.000 0.833 72 Q CB -0.168 28.424 28.738 -0.243 0.000 0.895 72 Q HN 0.600 nan 8.270 nan 0.000 0.427 73 S N -0.799 114.855 115.700 -0.075 0.000 2.537 73 S HA -0.017 4.452 4.470 -0.002 0.000 0.240 73 S C 0.984 175.555 174.600 -0.048 0.000 0.981 73 S CA 0.831 59.012 58.200 -0.032 0.000 0.948 73 S CB -0.065 63.143 63.200 0.014 0.000 0.759 73 S HN 0.728 nan 8.310 nan 0.000 0.531 74 G N 0.659 109.423 108.800 -0.060 0.000 2.130 74 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 74 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 74 G C 0.447 175.313 174.900 -0.057 0.000 0.999 74 G CA 0.198 45.263 45.100 -0.058 0.000 0.686 74 G HN 0.500 nan 8.290 nan 0.000 0.515 75 L N -0.813 120.390 121.223 -0.033 0.000 2.529 75 L HA 0.429 4.768 4.340 -0.002 0.000 0.223 75 L C 1.055 177.925 176.870 -0.000 0.000 1.113 75 L CA 0.380 55.199 54.840 -0.035 0.000 0.861 75 L CB -0.039 42.014 42.059 -0.009 0.000 1.012 75 L HN 0.191 nan 8.230 nan 0.000 0.461 76 L N 0.160 121.369 121.223 -0.024 0.000 2.346 76 L HA 0.664 5.003 4.340 -0.002 0.000 0.276 76 L C 0.022 176.863 176.870 -0.048 0.000 1.006 76 L CA -0.701 54.105 54.840 -0.057 0.000 0.817 76 L CB 1.846 43.827 42.059 -0.132 0.000 1.272 76 L HN -0.146 nan 8.230 nan 0.000 0.421 77 A N 1.839 124.631 122.820 -0.047 0.000 2.362 77 A HA 0.213 4.532 4.320 -0.002 0.000 0.276 77 A C 0.161 177.726 177.584 -0.032 0.000 1.153 77 A CA -0.287 51.730 52.037 -0.034 0.000 0.813 77 A CB 0.259 19.242 19.000 -0.029 0.000 1.081 77 A HN 0.817 nan 8.150 nan 0.000 0.507 78 E N 2.245 122.432 120.200 -0.021 0.000 2.558 78 E HA 0.181 4.530 4.350 -0.002 0.000 0.255 78 E C -0.126 176.452 176.600 -0.037 0.000 0.968 78 E CA 0.045 56.433 56.400 -0.020 0.000 0.939 78 E CB 0.128 29.823 29.700 -0.007 0.000 0.921 78 E HN 0.586 nan 8.360 nan 0.000 0.477 79 I N 1.282 121.812 120.570 -0.067 0.000 2.676 79 I HA 0.488 4.657 4.170 -0.002 0.000 0.309 79 I C -0.203 175.864 176.117 -0.083 0.000 0.990 79 I CA -0.727 60.515 61.300 -0.097 0.000 1.168 79 I CB 2.140 39.985 38.000 -0.258 0.000 1.343 79 I HN 0.402 nan 8.210 nan 0.000 0.482 80 T N 0.803 115.322 114.554 -0.059 0.000 3.418 80 T HA 0.483 4.831 4.350 -0.002 0.000 0.315 80 T C -2.514 172.158 174.700 -0.046 0.000 1.447 80 T CA -1.134 60.934 62.100 -0.052 0.000 1.641 80 T CB -0.003 68.846 68.868 -0.031 0.000 0.904 80 T HN 0.565 nan 8.240 nan 0.000 0.640 81 P HA 0.366 nan 4.420 nan 0.000 0.281 81 P C -0.487 176.800 177.300 -0.021 0.000 1.249 81 P CA -0.305 62.774 63.100 -0.036 0.000 0.810 81 P CB 1.003 32.722 31.700 0.031 0.000 1.008 82 D N 1.250 121.666 120.400 0.026 0.000 2.358 82 D HA 0.034 4.673 4.640 -0.002 0.000 0.244 82 D C 1.211 177.525 176.300 0.023 0.000 1.163 82 D CA -0.453 53.559 54.000 0.020 0.000 0.945 82 D CB 0.768 41.591 40.800 0.039 0.000 1.152 82 D HN 0.234 nan 8.370 nan 0.000 0.451 83 K N 0.296 120.689 120.400 -0.011 0.000 2.097 83 K HA -0.330 3.988 4.320 -0.002 0.000 0.223 83 K C 1.809 178.421 176.600 0.021 0.000 1.049 83 K CA 2.701 58.979 56.287 -0.015 0.000 0.956 83 K CB -0.669 31.828 32.500 -0.005 0.000 0.746 83 K HN 0.645 nan 8.250 nan 0.000 0.461 84 A N 0.035 122.892 122.820 0.061 0.000 1.929 84 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 84 A C 1.976 179.632 177.584 0.119 0.000 1.176 84 A CA 1.114 53.196 52.037 0.074 0.000 0.628 84 A CB -0.534 18.510 19.000 0.073 0.000 0.816 84 A HN 0.417 nan 8.150 nan 0.000 0.444 85 F N 0.616 120.592 119.950 0.044 0.000 2.259 85 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 85 F C 2.430 178.331 175.800 0.168 0.000 1.088 85 F CA 1.788 59.848 58.000 0.099 0.000 1.358 85 F CB -0.136 38.937 39.000 0.122 0.000 1.040 85 F HN 0.261 nan 8.300 nan 0.000 0.505 86 Q N -0.134 119.802 119.800 0.227 0.000 2.170 86 Q HA -0.211 4.127 4.340 -0.002 0.000 0.203 86 Q C 1.077 177.226 176.000 0.248 0.000 0.976 86 Q CA 1.709 57.587 55.803 0.125 0.000 0.858 86 Q CB -0.290 28.226 28.738 -0.370 0.000 0.907 86 Q HN 0.420 nan 8.270 nan 0.000 0.433 87 D N -0.029 120.421 120.400 0.083 0.000 2.363 87 D HA -0.056 4.583 4.640 -0.002 0.000 0.226 87 D C 1.110 177.385 176.300 -0.042 0.000 1.020 87 D CA 0.415 54.445 54.000 0.049 0.000 0.892 87 D CB 0.179 40.988 40.800 0.015 0.000 0.900 87 D HN 0.008 nan 8.370 nan 0.000 0.531 88 K N -0.090 120.242 120.400 -0.114 0.000 2.365 88 K HA 0.093 4.412 4.320 -0.002 0.000 0.199 88 K C 0.564 176.997 176.600 -0.278 0.000 1.045 88 K CA 0.395 56.538 56.287 -0.240 0.000 0.962 88 K CB 0.418 32.657 32.500 -0.436 0.000 0.759 88 K HN 0.255 nan 8.250 nan 0.000 0.469 89 L N 0.151 121.260 121.223 -0.189 0.000 2.381 89 L HA 0.352 4.691 4.340 -0.002 0.000 0.268 89 L C -0.489 176.195 176.870 -0.311 0.000 0.997 89 L CA -1.496 53.139 54.840 -0.340 0.000 0.818 89 L CB 0.847 42.630 42.059 -0.460 0.000 1.310 89 L HN -0.103 nan 8.230 nan 0.000 0.416 90 Y N 3.035 123.188 120.300 -0.245 0.000 2.847 90 Y HA -0.062 4.487 4.550 -0.003 0.000 0.370 90 Y C -1.154 174.561 175.900 -0.308 0.000 1.335 90 Y CA -1.035 56.920 58.100 -0.243 0.000 1.693 90 Y CB -0.440 37.777 38.460 -0.405 0.000 1.209 90 Y HN 0.450 nan 8.280 nan 0.000 0.517 91 P HA -0.291 nan 4.420 nan 0.000 0.218 91 P C 1.438 178.915 177.300 0.295 0.000 1.146 91 P CA 1.605 64.947 63.100 0.403 0.000 0.820 91 P CB -0.211 31.684 31.700 0.325 0.000 0.778 92 F N 1.215 121.271 119.950 0.177 0.000 2.293 92 F HA -0.063 4.463 4.527 -0.002 0.000 0.300 92 F C 1.695 177.518 175.800 0.039 0.000 1.086 92 F CA 1.588 59.652 58.000 0.107 0.000 1.375 92 F CB -2.243 36.799 39.000 0.070 0.000 1.045 92 F HN -0.133 nan 8.300 nan 0.000 0.516 93 T N -3.878 110.200 114.554 -0.794 0.000 3.072 93 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 93 T C 1.439 175.935 174.700 -0.340 0.000 1.127 93 T CA 0.910 62.624 62.100 -0.643 0.000 1.107 93 T CB -1.051 67.328 68.868 -0.815 0.000 0.910 93 T HN 0.595 nan 8.240 nan 0.000 0.513 94 W N 2.025 123.305 121.300 -0.034 0.000 2.443 94 W HA 0.134 4.793 4.660 -0.003 0.000 0.296 94 W C 1.603 178.163 176.519 0.068 0.000 1.202 94 W CA 0.222 57.587 57.345 0.033 0.000 1.312 94 W CB -0.058 29.429 29.460 0.044 0.000 1.120 94 W HN 0.289 nan 8.180 nan 0.000 0.536 95 D N 0.155 120.735 120.400 0.300 0.000 2.350 95 D HA -0.093 4.546 4.640 -0.002 0.000 0.216 95 D C 2.060 178.434 176.300 0.123 0.000 0.968 95 D CA 1.132 55.255 54.000 0.205 0.000 0.894 95 D CB -0.304 40.569 40.800 0.122 0.000 0.909 95 D HN 0.100 nan 8.370 nan 0.000 0.520 96 A N 0.411 123.314 122.820 0.139 0.000 2.119 96 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 96 A C 1.712 179.446 177.584 0.249 0.000 1.153 96 A CA 0.879 53.018 52.037 0.170 0.000 0.692 96 A CB -0.123 18.908 19.000 0.051 0.000 0.799 96 A HN 0.266 nan 8.150 nan 0.000 0.458 97 V N -3.597 116.457 119.914 0.234 0.000 2.988 97 V HA 0.457 4.576 4.120 -0.002 0.000 0.356 97 V C 0.116 176.365 176.094 0.259 0.000 1.380 97 V CA -0.573 61.885 62.300 0.264 0.000 1.184 97 V CB -0.681 31.296 31.823 0.256 0.000 1.204 97 V HN 0.318 nan 8.190 nan 0.000 0.530 98 R N 0.783 121.425 120.500 0.238 0.000 2.346 98 R HA 0.591 4.930 4.340 -0.002 0.000 0.311 98 R C -1.666 174.766 176.300 0.219 0.000 0.983 98 R CA -0.681 55.539 56.100 0.200 0.000 0.880 98 R CB 1.565 31.965 30.300 0.168 0.000 1.100 98 R HN 0.524 nan 8.270 nan 0.000 0.453 99 Y N 4.048 124.396 120.300 0.080 0.000 2.350 99 Y HA 0.175 4.723 4.550 -0.002 0.000 0.338 99 Y C -0.445 175.472 175.900 0.028 0.000 0.961 99 Y CA -0.843 57.294 58.100 0.060 0.000 1.100 99 Y CB 1.226 39.728 38.460 0.070 0.000 1.179 99 Y HN 0.752 nan 8.280 nan 0.000 0.454 100 N N 4.227 122.674 118.700 -0.421 0.000 2.702 100 N HA -0.238 4.500 4.740 -0.002 0.000 0.255 100 N C 0.961 176.418 175.510 -0.089 0.000 0.983 100 N CA 1.780 54.677 53.050 -0.256 0.000 0.768 100 N CB -1.077 37.294 38.487 -0.194 0.000 0.918 100 N HN 1.235 nan 8.380 nan 0.000 0.540 101 G N -2.087 106.669 108.800 -0.073 0.000 2.383 101 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.229 101 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.229 101 G C 0.137 175.042 174.900 0.008 0.000 1.089 101 G CA 0.632 45.710 45.100 -0.037 0.000 0.640 101 G HN 0.445 nan 8.290 nan 0.000 0.510 102 K N 1.229 121.651 120.400 0.037 0.000 2.379 102 K HA 0.574 4.893 4.320 -0.002 0.000 0.284 102 K C 0.423 177.066 176.600 0.072 0.000 1.044 102 K CA -0.409 55.906 56.287 0.046 0.000 0.974 102 K CB 0.599 33.135 32.500 0.061 0.000 0.962 102 K HN 0.204 nan 8.250 nan 0.000 0.474 103 L N 4.251 125.498 121.223 0.041 0.000 2.499 103 L HA 0.050 4.389 4.340 -0.002 0.000 0.273 103 L C 0.942 177.840 176.870 0.047 0.000 1.195 103 L CA 0.670 55.545 54.840 0.059 0.000 0.882 103 L CB 0.058 42.115 42.059 -0.002 0.000 1.133 103 L HN 0.692 nan 8.230 nan 0.000 0.483 104 I N 0.132 120.754 120.570 0.086 0.000 4.442 104 I HA 0.776 4.945 4.170 -0.002 0.000 0.331 104 I C 0.191 176.337 176.117 0.048 0.000 1.364 104 I CA 0.073 61.408 61.300 0.060 0.000 1.207 104 I CB 0.324 38.386 38.000 0.102 0.000 1.298 104 I HN 0.428 nan 8.210 nan 0.000 0.463 105 A N -0.254 122.598 122.820 0.054 0.000 2.540 105 A HA 0.731 5.050 4.320 -0.002 0.000 0.291 105 A C -2.163 175.424 177.584 0.004 0.000 1.083 105 A CA -0.478 51.611 52.037 0.086 0.000 0.650 105 A CB 0.478 19.737 19.000 0.431 0.000 1.292 105 A HN 0.091 nan 8.150 nan 0.000 0.435 106 Y N 0.676 121.108 120.300 0.220 0.000 2.328 106 Y HA 0.513 5.062 4.550 -0.002 0.000 0.337 106 Y C -2.234 173.738 175.900 0.119 0.000 1.008 106 Y CA -2.211 56.000 58.100 0.185 0.000 1.129 106 Y CB 1.519 40.066 38.460 0.147 0.000 1.185 106 Y HN 0.356 nan 8.280 nan 0.000 0.476 107 P HA 0.212 nan 4.420 nan 0.000 0.286 107 P C -0.224 177.102 177.300 0.043 0.000 1.269 107 P CA 0.109 63.211 63.100 0.003 0.000 0.787 107 P CB 1.427 32.967 31.700 -0.266 0.000 0.920 108 I N 1.388 121.995 120.570 0.062 0.000 4.716 108 I HA 0.345 4.514 4.170 -0.002 0.000 0.240 108 I C 1.028 177.170 176.117 0.041 0.000 1.006 108 I CA -0.278 61.078 61.300 0.094 0.000 1.875 108 I CB -1.305 36.812 38.000 0.195 0.000 1.537 108 I HN 0.207 nan 8.210 nan 0.000 0.461 109 A N 1.641 124.482 122.820 0.036 0.000 2.286 109 A HA 0.618 4.936 4.320 -0.002 0.000 0.286 109 A C -0.460 177.108 177.584 -0.027 0.000 1.097 109 A CA -0.194 51.847 52.037 0.007 0.000 0.821 109 A CB 0.877 19.878 19.000 0.003 0.000 1.076 109 A HN 0.156 nan 8.150 nan 0.000 0.490 110 V N 1.286 121.186 119.914 -0.022 0.000 2.531 110 V HA 0.472 4.591 4.120 -0.002 0.000 0.301 110 V C -0.224 175.870 176.094 -0.001 0.000 1.034 110 V CA -0.479 61.813 62.300 -0.014 0.000 0.865 110 V CB 1.460 33.294 31.823 0.017 0.000 0.995 110 V HN 0.988 nan 8.190 nan 0.000 0.424 111 E N 2.482 122.690 120.200 0.014 0.000 2.210 111 E HA 0.810 5.158 4.350 -0.002 0.000 0.266 111 E C -0.800 175.861 176.600 0.102 0.000 0.883 111 E CA -0.423 56.006 56.400 0.048 0.000 0.761 111 E CB 2.119 31.864 29.700 0.076 0.000 1.156 111 E HN 0.924 nan 8.360 nan 0.000 0.412 112 A N 3.860 126.731 122.820 0.085 0.000 2.569 112 A HA 0.606 4.925 4.320 -0.002 0.000 0.290 112 A C -1.357 176.265 177.584 0.064 0.000 1.136 112 A CA -0.712 51.383 52.037 0.097 0.000 0.710 112 A CB 0.950 19.973 19.000 0.039 0.000 1.303 112 A HN 0.610 nan 8.150 nan 0.000 0.413 113 L N 0.802 122.058 121.223 0.056 0.000 2.399 113 L HA 0.610 4.949 4.340 -0.002 0.000 0.266 113 L C 0.340 177.201 176.870 -0.016 0.000 1.114 113 L CA -0.160 54.686 54.840 0.008 0.000 0.804 113 L CB 1.633 43.706 42.059 0.022 0.000 1.146 113 L HN 0.726 nan 8.230 nan 0.000 0.451 114 S N 1.129 116.815 115.700 -0.024 0.000 2.627 114 S HA 0.514 4.983 4.470 -0.002 0.000 0.283 114 S C -0.850 173.722 174.600 -0.046 0.000 1.127 114 S CA -0.658 57.539 58.200 -0.005 0.000 0.863 114 S CB 1.979 65.231 63.200 0.087 0.000 1.121 114 S HN 0.392 nan 8.310 nan 0.000 0.479 115 L N 2.263 123.454 121.223 -0.054 0.000 2.319 115 L HA 0.511 4.850 4.340 -0.002 0.000 0.280 115 L C -1.359 175.524 176.870 0.023 0.000 1.099 115 L CA -0.176 54.614 54.840 -0.082 0.000 0.828 115 L CB 0.242 42.212 42.059 -0.148 0.000 1.150 115 L HN 0.551 nan 8.230 nan 0.000 0.442 116 I N 5.464 126.006 120.570 -0.046 0.000 2.406 116 I HA 0.341 4.509 4.170 -0.002 0.000 0.290 116 I C -1.119 175.025 176.117 0.045 0.000 0.999 116 I CA -0.592 60.668 61.300 -0.066 0.000 1.124 116 I CB 1.501 39.274 38.000 -0.379 0.000 1.289 116 I HN 0.421 nan 8.210 nan 0.000 0.441 117 Y N 4.178 124.558 120.300 0.132 0.000 2.534 117 Y HA 0.507 5.056 4.550 -0.002 0.000 0.345 117 Y C -0.863 175.275 175.900 0.397 0.000 1.031 117 Y CA -1.717 56.584 58.100 0.335 0.000 1.022 117 Y CB 0.751 39.284 38.460 0.121 0.000 1.292 117 Y HN 0.432 nan 8.280 nan 0.000 0.459 118 N N 2.977 121.842 118.700 0.275 0.000 2.399 118 N HA 0.098 4.837 4.740 -0.002 0.000 0.259 118 N C 0.238 175.736 175.510 -0.020 0.000 1.160 118 N CA 0.126 53.154 53.050 -0.037 0.000 0.946 118 N CB 0.904 39.275 38.487 -0.194 0.000 1.156 118 N HN 0.868 nan 8.380 nan 0.000 0.489 119 K N 1.649 121.961 120.400 -0.147 0.000 2.280 119 K HA -0.090 4.229 4.320 -0.002 0.000 0.202 119 K C 0.735 177.320 176.600 -0.024 0.000 1.047 119 K CA 0.978 57.222 56.287 -0.071 0.000 0.942 119 K CB 0.354 32.764 32.500 -0.151 0.000 0.739 119 K HN 0.514 nan 8.250 nan 0.000 0.457 120 D N 0.478 120.846 120.400 -0.053 0.000 2.120 120 D HA -0.053 4.586 4.640 -0.002 0.000 0.202 120 D C 1.881 178.166 176.300 -0.025 0.000 0.972 120 D CA 0.967 54.941 54.000 -0.045 0.000 0.837 120 D CB 0.106 40.867 40.800 -0.066 0.000 0.989 120 D HN 0.120 nan 8.370 nan 0.000 0.469 121 L N -0.153 121.055 121.223 -0.025 0.000 2.095 121 L HA 0.004 4.343 4.340 -0.002 0.000 0.204 121 L C 0.747 177.633 176.870 0.027 0.000 1.080 121 L CA 0.409 55.245 54.840 -0.006 0.000 0.759 121 L CB 0.170 42.219 42.059 -0.016 0.000 0.914 121 L HN -0.011 nan 8.230 nan 0.000 0.439 122 L N 0.335 121.597 121.223 0.066 0.000 2.372 122 L HA 0.382 4.720 4.340 -0.002 0.000 0.274 122 L C -2.070 174.884 176.870 0.141 0.000 0.988 122 L CA -1.593 53.307 54.840 0.099 0.000 0.833 122 L CB 1.541 43.680 42.059 0.133 0.000 1.236 122 L HN -0.279 nan 8.230 nan 0.000 0.410 123 P HA 0.004 nan 4.420 nan 0.000 0.231 123 P C -0.460 176.917 177.300 0.128 0.000 1.168 123 P CA 0.604 63.758 63.100 0.090 0.000 0.779 123 P CB 0.380 32.102 31.700 0.037 0.000 0.844 124 N N 0.002 118.745 118.700 0.072 0.000 2.542 124 N HA 0.202 4.941 4.740 -0.002 0.000 0.288 124 N C -2.978 172.424 175.510 -0.180 0.000 1.115 124 N CA -1.392 51.638 53.050 -0.033 0.000 0.924 124 N CB 2.541 41.008 38.487 -0.034 0.000 1.526 124 N HN -0.133 nan 8.380 nan 0.000 0.515 125 P HA 0.201 nan 4.420 nan 0.000 0.268 125 P C -2.683 174.436 177.300 -0.302 0.000 1.204 125 P CA -0.777 62.005 63.100 -0.530 0.000 0.768 125 P CB -0.018 31.201 31.700 -0.803 0.000 0.842 126 P HA 0.126 nan 4.420 nan 0.000 0.276 126 P C 0.487 177.649 177.300 -0.230 0.000 1.243 126 P CA -0.142 62.835 63.100 -0.206 0.000 0.768 126 P CB 0.719 32.301 31.700 -0.197 0.000 0.856 127 K N 0.776 121.074 120.400 -0.171 0.000 2.555 127 K HA 0.075 4.393 4.320 -0.002 0.000 0.193 127 K C 0.605 177.113 176.600 -0.153 0.000 1.032 127 K CA 0.635 56.828 56.287 -0.155 0.000 1.004 127 K CB -0.002 32.436 32.500 -0.104 0.000 0.804 127 K HN 0.399 nan 8.250 nan 0.000 0.496 128 T N -1.190 113.264 114.554 -0.168 0.000 2.909 128 T HA 0.259 4.608 4.350 -0.002 0.000 0.299 128 T C -0.114 174.505 174.700 -0.134 0.000 1.073 128 T CA -0.719 61.321 62.100 -0.099 0.000 0.999 128 T CB 0.875 69.733 68.868 -0.016 0.000 1.098 128 T HN 0.151 nan 8.240 nan 0.000 0.477 129 W N 1.111 122.385 121.300 -0.042 0.000 2.441 129 W HA 0.041 4.700 4.660 -0.002 0.000 0.302 129 W C 2.134 178.705 176.519 0.086 0.000 1.191 129 W CA 0.537 57.831 57.345 -0.084 0.000 1.327 129 W CB 0.036 29.307 29.460 -0.315 0.000 1.128 129 W HN 0.770 nan 8.180 nan 0.000 0.522 130 E N 0.415 120.849 120.200 0.390 0.000 2.208 130 E HA -0.281 4.068 4.350 -0.002 0.000 0.202 130 E C 1.702 178.490 176.600 0.313 0.000 1.014 130 E CA 2.009 58.688 56.400 0.464 0.000 0.819 130 E CB -0.422 29.442 29.700 0.273 0.000 0.735 130 E HN 0.539 nan 8.360 nan 0.000 0.469 131 E N 0.017 120.323 120.200 0.176 0.000 2.476 131 E HA 0.003 4.352 4.350 -0.002 0.000 0.191 131 E C 1.520 178.155 176.600 0.058 0.000 1.064 131 E CA 0.033 56.483 56.400 0.083 0.000 0.866 131 E CB -0.055 29.660 29.700 0.025 0.000 0.952 131 E HN 0.290 nan 8.360 nan 0.000 0.492 132 I N 1.456 122.098 120.570 0.121 0.000 2.315 132 I HA -0.105 4.063 4.170 -0.002 0.000 0.248 132 I C -0.571 175.520 176.117 -0.043 0.000 1.117 132 I CA 0.569 61.910 61.300 0.070 0.000 1.404 132 I CB -1.101 37.000 38.000 0.168 0.000 1.071 132 I HN 0.135 nan 8.210 nan 0.000 0.419 133 P HA -0.171 nan 4.420 nan 0.000 0.215 133 P C 1.607 178.756 177.300 -0.251 0.000 1.157 133 P CA 1.813 64.600 63.100 -0.522 0.000 0.868 133 P CB -0.031 31.400 31.700 -0.448 0.000 0.788 134 A N -0.546 122.219 122.820 -0.091 0.000 1.892 134 A HA -0.220 4.098 4.320 -0.002 0.000 0.218 134 A C 2.186 179.763 177.584 -0.012 0.000 1.188 134 A CA 1.758 53.780 52.037 -0.025 0.000 0.631 134 A CB -1.749 17.249 19.000 -0.004 0.000 0.822 134 A HN 0.132 nan 8.150 nan 0.000 0.447 135 L N 0.085 121.299 121.223 -0.016 0.000 2.083 135 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 135 L C 1.983 178.863 176.870 0.017 0.000 1.083 135 L CA 2.482 57.321 54.840 -0.002 0.000 0.752 135 L CB -0.738 41.315 42.059 -0.009 0.000 0.899 135 L HN 0.549 nan 8.230 nan 0.000 0.433 136 D N -0.577 119.832 120.400 0.016 0.000 2.092 136 D HA -0.259 4.379 4.640 -0.002 0.000 0.193 136 D C 2.156 178.506 176.300 0.084 0.000 0.994 136 D CA 1.957 55.999 54.000 0.069 0.000 0.828 136 D CB 0.029 40.903 40.800 0.123 0.000 0.963 136 D HN 0.475 nan 8.370 nan 0.000 0.450 137 K N 0.597 121.050 120.400 0.088 0.000 2.032 137 K HA -0.202 4.116 4.320 -0.002 0.000 0.209 137 K C 2.199 178.826 176.600 0.046 0.000 1.048 137 K CA 1.530 57.862 56.287 0.075 0.000 0.927 137 K CB -0.525 32.021 32.500 0.077 0.000 0.712 137 K HN 0.207 nan 8.250 nan 0.000 0.441 138 E N 0.956 121.177 120.200 0.034 0.000 2.136 138 E HA -0.255 4.093 4.350 -0.002 0.000 0.202 138 E C 1.938 178.553 176.600 0.025 0.000 1.019 138 E CA 1.695 58.109 56.400 0.024 0.000 0.819 138 E CB -0.074 29.636 29.700 0.016 0.000 0.739 138 E HN 0.405 nan 8.360 nan 0.000 0.458 139 L N 0.232 121.474 121.223 0.031 0.000 2.102 139 L HA -0.081 4.258 4.340 -0.002 0.000 0.202 139 L C 2.538 179.427 176.870 0.032 0.000 1.076 139 L CA 0.795 55.654 54.840 0.031 0.000 0.761 139 L CB -0.201 41.881 42.059 0.038 0.000 0.921 139 L HN -0.069 nan 8.230 nan 0.000 0.444 140 K N 0.343 120.768 120.400 0.042 0.000 2.281 140 K HA -0.082 4.237 4.320 -0.002 0.000 0.203 140 K C 1.943 178.559 176.600 0.027 0.000 1.046 140 K CA 1.233 57.542 56.287 0.038 0.000 0.938 140 K CB -0.328 32.203 32.500 0.050 0.000 0.737 140 K HN 0.289 nan 8.250 nan 0.000 0.458 141 A N 1.379 124.215 122.820 0.025 0.000 2.172 141 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 141 A C 1.159 178.750 177.584 0.013 0.000 1.154 141 A CA 1.079 53.127 52.037 0.018 0.000 0.701 141 A CB -0.055 18.955 19.000 0.018 0.000 0.789 141 A HN 0.222 nan 8.150 nan 0.000 0.465 142 K N -1.224 119.183 120.400 0.013 0.000 2.646 142 K HA 0.378 4.697 4.320 -0.002 0.000 0.206 142 K C 0.608 177.211 176.600 0.006 0.000 1.069 142 K CA 0.286 56.577 56.287 0.007 0.000 1.067 142 K CB 0.423 32.927 32.500 0.005 0.000 0.807 142 K HN 0.431 nan 8.250 nan 0.000 0.482 143 G N 2.153 110.958 108.800 0.009 0.000 2.221 143 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.265 143 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.265 143 G C -0.487 174.418 174.900 0.009 0.000 1.041 143 G CA 0.180 45.285 45.100 0.007 0.000 0.807 143 G HN 0.158 nan 8.290 nan 0.000 0.502 144 K N 0.267 120.676 120.400 0.016 0.000 2.513 144 K HA 0.539 4.858 4.320 -0.002 0.000 0.251 144 K C 0.153 176.775 176.600 0.036 0.000 0.939 144 K CA -0.124 56.175 56.287 0.020 0.000 0.793 144 K CB 1.866 34.373 32.500 0.011 0.000 1.241 144 K HN 0.588 nan 8.250 nan 0.000 0.431 145 S N 0.260 115.988 115.700 0.047 0.000 2.632 145 S HA 0.467 4.936 4.470 -0.002 0.000 0.271 145 S C 1.130 175.779 174.600 0.081 0.000 1.260 145 S CA -0.043 58.198 58.200 0.068 0.000 1.010 145 S CB 1.637 64.880 63.200 0.072 0.000 0.965 145 S HN 0.616 nan 8.310 nan 0.000 0.534 146 A N 1.399 124.273 122.820 0.091 0.000 1.874 146 A HA 0.353 4.672 4.320 -0.002 0.000 0.214 146 A C 0.657 178.314 177.584 0.121 0.000 1.189 146 A CA 0.862 52.953 52.037 0.090 0.000 0.615 146 A CB -0.606 18.434 19.000 0.068 0.000 0.830 146 A HN 1.070 nan 8.150 nan 0.000 0.443 147 L N -1.108 120.201 121.223 0.144 0.000 2.470 147 L HA 0.711 5.050 4.340 -0.002 0.000 0.268 147 L C -1.159 175.842 176.870 0.217 0.000 0.964 147 L CA -0.114 54.843 54.840 0.194 0.000 0.839 147 L CB 1.736 43.917 42.059 0.204 0.000 1.276 147 L HN 0.300 nan 8.230 nan 0.000 0.403 148 M N 5.926 125.662 119.600 0.227 0.000 2.327 148 M HA 0.668 5.146 4.480 -0.002 0.000 0.298 148 M C -1.539 174.891 176.300 0.216 0.000 1.065 148 M CA -0.495 54.890 55.300 0.142 0.000 0.916 148 M CB 2.042 34.691 32.600 0.081 0.000 1.630 148 M HN 0.641 nan 8.290 nan 0.000 0.442 149 F N 0.234 120.168 119.950 -0.026 0.000 2.741 149 F HA 0.522 5.048 4.527 -0.002 0.000 0.313 149 F C -0.801 174.914 175.800 -0.142 0.000 1.153 149 F CA -1.350 56.581 58.000 -0.116 0.000 0.931 149 F CB 0.742 39.704 39.000 -0.063 0.000 1.335 149 F HN 0.425 nan 8.300 nan 0.000 0.460 150 N N 1.833 120.412 118.700 -0.202 0.000 2.429 150 N HA 0.100 4.839 4.740 -0.002 0.000 0.271 150 N C 0.259 175.704 175.510 -0.109 0.000 1.272 150 N CA 0.259 53.149 53.050 -0.267 0.000 0.921 150 N CB 0.568 38.733 38.487 -0.536 0.000 1.128 150 N HN 0.831 nan 8.380 nan 0.000 0.481 151 L N 2.358 123.490 121.223 -0.151 0.000 2.529 151 L HA 0.031 4.370 4.340 -0.002 0.000 0.223 151 L C 1.754 178.658 176.870 0.058 0.000 1.113 151 L CA 0.169 54.961 54.840 -0.079 0.000 0.861 151 L CB 0.030 41.986 42.059 -0.171 0.000 1.012 151 L HN 0.456 nan 8.230 nan 0.000 0.461 152 Q N 0.251 120.094 119.800 0.071 0.000 2.187 152 Q HA -0.045 4.293 4.340 -0.002 0.000 0.199 152 Q C 0.612 176.720 176.000 0.181 0.000 0.957 152 Q CA 0.787 56.652 55.803 0.104 0.000 0.857 152 Q CB -0.037 28.749 28.738 0.080 0.000 0.929 152 Q HN 0.333 nan 8.270 nan 0.000 0.453 153 E N 0.859 121.232 120.200 0.289 0.000 2.227 153 E HA 0.117 4.466 4.350 -0.002 0.000 0.282 153 E C -1.891 174.992 176.600 0.472 0.000 1.015 153 E CA -2.112 54.525 56.400 0.396 0.000 0.823 153 E CB 1.609 31.669 29.700 0.600 0.000 1.081 153 E HN -0.152 nan 8.360 nan 0.000 0.396 154 P HA -0.108 nan 4.420 nan 0.000 0.221 154 P C 0.583 178.292 177.300 0.681 0.000 1.150 154 P CA 0.751 64.156 63.100 0.509 0.000 0.800 154 P CB 0.015 32.022 31.700 0.513 0.000 0.787 155 Y N -0.592 119.995 120.300 0.478 0.000 2.224 155 Y HA -0.191 4.358 4.550 -0.002 0.000 0.289 155 Y C 1.856 177.936 175.900 0.299 0.000 1.146 155 Y CA 1.526 59.889 58.100 0.438 0.000 1.182 155 Y CB -0.863 37.559 38.460 -0.063 0.000 0.983 155 Y HN -0.183 nan 8.280 nan 0.000 0.524 156 F N 0.002 120.230 119.950 0.463 0.000 2.113 156 F HA -0.176 4.350 4.527 -0.002 0.000 0.297 156 F C 2.725 178.685 175.800 0.267 0.000 1.103 156 F CA 1.946 60.150 58.000 0.341 0.000 1.248 156 F CB -0.993 38.295 39.000 0.479 0.000 0.999 156 F HN 0.109 nan 8.300 nan 0.000 0.475 157 T N -2.399 112.488 114.554 0.556 0.000 3.088 157 T HA -0.186 4.163 4.350 -0.002 0.000 0.259 157 T C 1.835 176.661 174.700 0.210 0.000 1.122 157 T CA 0.213 62.548 62.100 0.391 0.000 1.095 157 T CB -0.795 68.286 68.868 0.355 0.000 0.930 157 T HN 0.544 nan 8.240 nan 0.000 0.508 158 W N 2.859 124.210 121.300 0.086 0.000 2.318 158 W HA -0.092 4.566 4.660 -0.002 0.000 0.313 158 W C -1.665 174.744 176.519 -0.183 0.000 1.221 158 W CA 1.262 58.584 57.345 -0.038 0.000 1.266 158 W CB -1.245 28.195 29.460 -0.033 0.000 1.150 158 W HN 0.282 nan 8.180 nan 0.000 0.496 159 P HA -0.246 nan 4.420 nan 0.000 0.217 159 P C 2.065 179.095 177.300 -0.449 0.000 1.151 159 P CA 1.903 64.796 63.100 -0.345 0.000 0.849 159 P CB -0.536 31.077 31.700 -0.144 0.000 0.787 160 L N -1.623 119.297 121.223 -0.504 0.000 2.162 160 L HA -0.043 4.296 4.340 -0.002 0.000 0.205 160 L C 2.214 178.662 176.870 -0.702 0.000 1.086 160 L CA 1.145 55.527 54.840 -0.764 0.000 0.778 160 L CB -0.415 40.996 42.059 -1.081 0.000 0.928 160 L HN -0.078 nan 8.230 nan 0.000 0.446 161 I N -0.062 120.123 120.570 -0.642 0.000 2.202 161 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 161 I C 2.784 178.395 176.117 -0.843 0.000 1.091 161 I CA 1.192 62.105 61.300 -0.645 0.000 1.368 161 I CB -0.507 37.162 38.000 -0.550 0.000 1.058 161 I HN 0.203 nan 8.210 nan 0.000 0.410 162 A N 0.898 122.941 122.820 -1.295 0.000 1.902 162 A HA -0.193 4.125 4.320 -0.002 0.000 0.217 162 A C 2.584 179.883 177.584 -0.475 0.000 1.181 162 A CA 1.882 53.267 52.037 -1.087 0.000 0.623 162 A CB -1.014 17.246 19.000 -1.233 0.000 0.818 162 A HN 0.429 nan 8.150 nan 0.000 0.443 163 A N -0.232 122.347 122.820 -0.402 0.000 1.920 163 A HA -0.377 3.942 4.320 -0.002 0.000 0.229 163 A C 1.721 179.264 177.584 -0.068 0.000 1.516 163 A CA 2.800 54.734 52.037 -0.173 0.000 0.714 163 A CB -0.928 18.009 19.000 -0.105 0.000 0.845 163 A HN 0.515 nan 8.150 nan 0.000 0.493 164 D N -3.481 116.895 120.400 -0.040 0.000 2.402 164 D HA 0.406 5.045 4.640 -0.002 0.000 0.216 164 D C 0.811 177.105 176.300 -0.012 0.000 1.128 164 D CA 1.157 55.153 54.000 -0.005 0.000 0.833 164 D CB 0.344 41.173 40.800 0.049 0.000 0.971 164 D HN 0.614 nan 8.370 nan 0.000 0.503 165 G N -1.189 107.603 108.800 -0.014 0.000 3.254 165 G HA2 -0.011 3.947 3.960 -0.002 0.000 0.219 165 G HA3 -0.011 3.947 3.960 -0.002 0.000 0.219 165 G C 0.732 175.698 174.900 0.110 0.000 0.964 165 G CA -0.217 44.918 45.100 0.059 0.000 0.823 165 G HN 0.403 nan 8.290 nan 0.000 0.579 166 G N 0.524 109.296 108.800 -0.047 0.000 2.441 166 G HA2 0.630 4.588 3.960 -0.002 0.000 0.243 166 G HA3 0.630 4.588 3.960 -0.002 0.000 0.243 166 G C -0.352 174.696 174.900 0.246 0.000 1.281 166 G CA 0.516 45.559 45.100 -0.095 0.000 0.854 166 G HN 1.379 nan 8.290 nan 0.000 0.560 167 Y N -1.453 119.077 120.300 0.383 0.000 2.592 167 Y HA 0.677 5.226 4.550 -0.002 0.000 0.334 167 Y C 0.679 176.725 175.900 0.243 0.000 1.136 167 Y CA -0.836 57.545 58.100 0.469 0.000 1.042 167 Y CB 0.609 39.203 38.460 0.224 0.000 1.325 167 Y HN 0.713 nan 8.280 nan 0.000 0.457 168 A N 2.166 124.972 122.820 -0.022 0.000 1.830 168 A HA 0.189 4.508 4.320 -0.002 0.000 0.214 168 A C -0.126 177.026 177.584 -0.719 0.000 1.218 168 A CA 1.460 52.979 52.037 -0.862 0.000 0.628 168 A CB -0.728 17.400 19.000 -1.454 0.000 0.860 168 A HN 0.642 nan 8.150 nan 0.000 0.454 169 F N -2.234 117.682 119.950 -0.058 0.000 2.593 169 F HA 0.580 5.106 4.527 -0.002 0.000 0.320 169 F C -0.034 175.905 175.800 0.232 0.000 1.060 169 F CA -1.180 56.879 58.000 0.099 0.000 0.940 169 F CB 1.494 40.403 39.000 -0.151 0.000 1.268 169 F HN 0.050 nan 8.300 nan 0.000 0.475 170 K N 1.203 121.861 120.400 0.429 0.000 2.276 170 K HA 0.257 4.576 4.320 -0.002 0.000 0.283 170 K C -1.819 174.996 176.600 0.358 0.000 1.044 170 K CA -0.145 56.241 56.287 0.166 0.000 0.944 170 K CB 0.260 32.767 32.500 0.012 0.000 1.012 170 K HN 0.621 nan 8.250 nan 0.000 0.472 171 Y N 2.674 123.090 120.300 0.194 0.000 2.342 171 Y HA 0.269 4.818 4.550 -0.002 0.000 0.334 171 Y C 0.559 176.468 175.900 0.016 0.000 1.067 171 Y CA 0.068 58.248 58.100 0.133 0.000 1.128 171 Y CB 1.792 40.326 38.460 0.123 0.000 1.200 171 Y HN 0.907 nan 8.280 nan 0.000 0.464 172 E N 1.622 121.644 120.200 -0.297 0.000 2.617 172 E HA 0.075 4.424 4.350 -0.002 0.000 0.208 172 E C -0.747 175.696 176.600 -0.263 0.000 0.888 172 E CA 0.365 56.658 56.400 -0.179 0.000 1.485 172 E CB 0.527 30.164 29.700 -0.104 0.000 1.482 172 E HN 0.712 nan 8.360 nan 0.000 0.813 173 N N -0.893 117.496 118.700 -0.517 0.000 2.393 173 N HA 0.140 4.879 4.740 -0.002 0.000 0.256 173 N C 0.647 175.908 175.510 -0.414 0.000 1.449 173 N CA 0.395 53.233 53.050 -0.353 0.000 0.887 173 N CB 0.365 38.715 38.487 -0.229 0.000 1.374 173 N HN 0.232 nan 8.380 nan 0.000 0.503 174 G N 0.675 109.083 108.800 -0.652 0.000 2.148 174 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.254 174 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.254 174 G C -0.134 174.484 174.900 -0.469 0.000 0.981 174 G CA 1.065 45.956 45.100 -0.350 0.000 0.670 174 G HN 0.793 nan 8.290 nan 0.000 0.528 175 K N -1.249 118.648 120.400 -0.839 0.000 2.536 175 K HA 0.709 5.028 4.320 -0.002 0.000 0.269 175 K C -1.585 174.717 176.600 -0.498 0.000 0.965 175 K CA -1.096 54.872 56.287 -0.532 0.000 0.860 175 K CB 0.880 33.188 32.500 -0.321 0.000 1.423 175 K HN 0.010 nan 8.250 nan 0.000 0.438 176 Y N 1.735 121.953 120.300 -0.136 0.000 2.587 176 Y HA 0.220 4.769 4.550 -0.002 0.000 0.328 176 Y C -0.486 175.388 175.900 -0.044 0.000 0.980 176 Y CA -1.128 56.956 58.100 -0.027 0.000 1.272 176 Y CB 1.126 39.567 38.460 -0.032 0.000 1.094 176 Y HN 0.609 nan 8.280 nan 0.000 0.503 177 D N 4.653 125.153 120.400 0.166 0.000 2.422 177 D HA -0.084 4.555 4.640 -0.002 0.000 0.283 177 D C 1.393 177.802 176.300 0.182 0.000 1.428 177 D CA 0.465 54.540 54.000 0.126 0.000 1.117 177 D CB 0.268 41.135 40.800 0.111 0.000 1.120 177 D HN 0.750 nan 8.370 nan 0.000 0.543 178 I N 1.146 121.782 120.570 0.110 0.000 3.111 178 I HA -0.068 4.101 4.170 -0.002 0.000 0.272 178 I C 1.036 177.290 176.117 0.229 0.000 1.268 178 I CA 0.480 61.843 61.300 0.106 0.000 1.467 178 I CB 0.180 38.133 38.000 -0.078 0.000 1.087 178 I HN -0.028 nan 8.210 nan 0.000 0.467 179 K N 0.830 121.330 120.400 0.167 0.000 2.417 179 K HA 0.104 4.423 4.320 -0.002 0.000 0.196 179 K C -0.210 176.487 176.600 0.162 0.000 1.023 179 K CA 0.193 56.567 56.287 0.145 0.000 1.122 179 K CB 0.006 32.563 32.500 0.095 0.000 0.850 179 K HN 0.288 nan 8.250 nan 0.000 0.521 180 D N 1.399 121.935 120.400 0.227 0.000 2.634 180 D HA 0.091 4.729 4.640 -0.002 0.000 0.318 180 D C -0.790 175.725 176.300 0.357 0.000 1.226 180 D CA -0.342 53.816 54.000 0.263 0.000 0.899 180 D CB 0.374 41.325 40.800 0.252 0.000 1.025 180 D HN -0.267 nan 8.370 nan 0.000 0.501 181 V N 0.266 120.272 119.914 0.153 0.000 2.649 181 V HA 0.642 4.761 4.120 -0.002 0.000 0.292 181 V C 1.384 177.303 176.094 -0.292 0.000 1.055 181 V CA -0.467 61.780 62.300 -0.088 0.000 1.023 181 V CB 1.714 33.448 31.823 -0.147 0.000 0.992 181 V HN 0.464 nan 8.190 nan 0.000 0.480 182 G N 1.995 110.309 108.800 -0.810 0.000 4.904 182 G HA2 0.375 4.334 3.960 -0.002 0.000 0.265 182 G HA3 0.375 4.334 3.960 -0.002 0.000 0.265 182 G C 0.193 174.774 174.900 -0.532 0.000 1.227 182 G CA 0.409 44.869 45.100 -1.067 0.000 0.926 182 G HN 0.909 nan 8.290 nan 0.000 0.581 183 V N -2.531 117.257 119.914 -0.210 0.000 3.542 183 V HA 0.304 4.423 4.120 -0.002 0.000 0.296 183 V C 0.708 176.765 176.094 -0.062 0.000 1.364 183 V CA 0.770 63.058 62.300 -0.020 0.000 1.118 183 V CB 0.782 32.682 31.823 0.129 0.000 0.972 183 V HN 0.129 nan 8.190 nan 0.000 0.430 184 D N 1.058 121.401 120.400 -0.096 0.000 2.423 184 D HA 0.124 4.763 4.640 -0.002 0.000 0.208 184 D C 0.906 177.176 176.300 -0.050 0.000 1.068 184 D CA 0.418 54.381 54.000 -0.062 0.000 0.860 184 D CB 0.081 40.851 40.800 -0.051 0.000 0.992 184 D HN 0.800 nan 8.370 nan 0.000 0.504 185 N N 0.202 118.864 118.700 -0.064 0.000 2.178 185 N HA -0.010 4.729 4.740 -0.002 0.000 0.217 185 N C 1.067 176.563 175.510 -0.023 0.000 1.342 185 N CA 0.693 53.725 53.050 -0.030 0.000 0.884 185 N CB 0.312 38.789 38.487 -0.016 0.000 1.105 185 N HN -0.102 nan 8.380 nan 0.000 0.444 186 A N -0.612 122.204 122.820 -0.006 0.000 1.969 186 A HA 0.073 4.392 4.320 -0.002 0.000 0.218 186 A C 2.114 179.696 177.584 -0.003 0.000 1.169 186 A CA 1.522 53.558 52.037 -0.002 0.000 0.635 186 A CB -1.557 17.445 19.000 0.005 0.000 0.810 186 A HN 0.808 nan 8.150 nan 0.000 0.445 187 G N 0.017 108.811 108.800 -0.009 0.000 2.545 187 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.217 187 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.217 187 G C 1.841 176.704 174.900 -0.061 0.000 1.218 187 G CA 1.927 47.017 45.100 -0.017 0.000 0.787 187 G HN 0.853 nan 8.290 nan 0.000 0.571 188 A N 0.688 123.439 122.820 -0.114 0.000 1.884 188 A HA -0.185 4.133 4.320 -0.002 0.000 0.219 188 A C 2.270 179.789 177.584 -0.109 0.000 1.197 188 A CA 2.679 54.615 52.037 -0.168 0.000 0.637 188 A CB -0.581 18.337 19.000 -0.136 0.000 0.827 188 A HN 0.388 nan 8.150 nan 0.000 0.450 189 K N -0.463 119.903 120.400 -0.056 0.000 2.001 189 K HA -0.112 4.207 4.320 -0.002 0.000 0.214 189 K C 2.220 178.817 176.600 -0.004 0.000 1.050 189 K CA 1.735 58.005 56.287 -0.028 0.000 0.934 189 K CB -0.580 31.913 32.500 -0.011 0.000 0.718 189 K HN 0.426 nan 8.250 nan 0.000 0.443 190 A N 0.086 122.928 122.820 0.036 0.000 1.873 190 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 190 A C 2.427 180.082 177.584 0.118 0.000 1.193 190 A CA 2.360 54.477 52.037 0.133 0.000 0.629 190 A CB -1.617 17.501 19.000 0.197 0.000 0.826 190 A HN 0.513 nan 8.150 nan 0.000 0.447 191 G N -0.565 108.211 108.800 -0.040 0.000 2.446 191 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.217 191 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.217 191 G C 1.496 176.211 174.900 -0.307 0.000 1.168 191 G CA 1.283 46.130 45.100 -0.422 0.000 0.771 191 G HN 0.462 nan 8.290 nan 0.000 0.551 192 L N 0.992 122.110 121.223 -0.175 0.000 2.017 192 L HA -0.015 4.323 4.340 -0.002 0.000 0.208 192 L C 2.998 179.838 176.870 -0.050 0.000 1.073 192 L CA 2.578 57.353 54.840 -0.108 0.000 0.745 192 L CB -1.182 40.834 42.059 -0.072 0.000 0.894 192 L HN 0.218 nan 8.230 nan 0.000 0.432 193 T N -0.373 114.172 114.554 -0.014 0.000 2.624 193 T HA -0.321 4.028 4.350 -0.002 0.000 0.268 193 T C 1.691 176.409 174.700 0.030 0.000 1.041 193 T CA 2.289 64.398 62.100 0.016 0.000 1.159 193 T CB -0.731 68.164 68.868 0.045 0.000 0.863 193 T HN 0.412 nan 8.240 nan 0.000 0.434 194 F N 1.157 121.043 119.950 -0.106 0.000 2.069 194 F HA -0.149 4.377 4.527 -0.002 0.000 0.298 194 F C 2.134 177.856 175.800 -0.131 0.000 1.113 194 F CA 1.251 59.180 58.000 -0.118 0.000 1.214 194 F CB -0.375 38.455 39.000 -0.283 0.000 0.978 194 F HN 0.071 nan 8.300 nan 0.000 0.474 195 L N 0.008 121.304 121.223 0.122 0.000 2.042 195 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 195 L C 2.153 179.038 176.870 0.026 0.000 1.076 195 L CA 1.638 56.519 54.840 0.068 0.000 0.749 195 L CB -0.918 41.124 42.059 -0.028 0.000 0.893 195 L HN 0.077 nan 8.230 nan 0.000 0.432 196 V N 0.162 120.073 119.914 -0.005 0.000 2.332 196 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 196 V C 2.304 178.382 176.094 -0.026 0.000 1.055 196 V CA 2.000 64.291 62.300 -0.015 0.000 1.038 196 V CB -0.898 30.914 31.823 -0.017 0.000 0.651 196 V HN 0.487 nan 8.190 nan 0.000 0.450 197 D N 0.266 120.632 120.400 -0.057 0.000 2.087 197 D HA -0.161 4.478 4.640 -0.002 0.000 0.192 197 D C 2.141 178.423 176.300 -0.030 0.000 0.993 197 D CA 1.269 55.223 54.000 -0.077 0.000 0.828 197 D CB -0.537 40.163 40.800 -0.168 0.000 0.968 197 D HN 0.319 nan 8.370 nan 0.000 0.448 198 L N 0.282 121.491 121.223 -0.023 0.000 2.151 198 L HA -0.229 4.109 4.340 -0.002 0.000 0.215 198 L C 2.351 179.276 176.870 0.093 0.000 1.084 198 L CA 0.896 55.800 54.840 0.107 0.000 0.764 198 L CB -0.443 41.711 42.059 0.157 0.000 0.891 198 L HN 0.096 nan 8.230 nan 0.000 0.435 199 I N -0.233 120.355 120.570 0.029 0.000 2.339 199 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 199 I C 2.568 178.671 176.117 -0.024 0.000 1.096 199 I CA 1.118 62.418 61.300 0.000 0.000 1.408 199 I CB -0.234 37.758 38.000 -0.013 0.000 1.092 199 I HN 0.235 nan 8.210 nan 0.000 0.423 200 K N 1.050 121.432 120.400 -0.029 0.000 2.148 200 K HA -0.074 4.244 4.320 -0.002 0.000 0.204 200 K C 1.034 177.590 176.600 -0.074 0.000 1.050 200 K CA 1.699 57.960 56.287 -0.043 0.000 0.942 200 K CB -0.615 31.863 32.500 -0.036 0.000 0.724 200 K HN 0.346 nan 8.250 nan 0.000 0.446 201 N N 1.175 119.820 118.700 -0.092 0.000 2.421 201 N HA 0.059 4.798 4.740 -0.002 0.000 0.201 201 N C -0.599 174.678 175.510 -0.388 0.000 1.198 201 N CA -0.183 52.737 53.050 -0.218 0.000 0.838 201 N CB 0.278 38.659 38.487 -0.177 0.000 1.011 201 N HN 0.121 nan 8.380 nan 0.000 0.463 202 K N -0.837 119.446 120.400 -0.195 0.000 3.281 202 K HA -0.279 4.040 4.320 -0.002 0.000 0.308 202 K C -0.025 176.499 176.600 -0.126 0.000 1.218 202 K CA 1.188 57.387 56.287 -0.147 0.000 0.923 202 K CB -2.091 30.328 32.500 -0.135 0.000 1.222 202 K HN 0.666 nan 8.250 nan 0.000 0.440 203 H N -0.911 118.163 119.070 0.005 0.000 2.560 203 H HA 0.187 4.742 4.556 -0.002 0.000 0.283 203 H C 0.990 176.336 175.328 0.030 0.000 1.028 203 H CA 1.001 57.064 56.048 0.026 0.000 1.221 203 H CB 0.091 29.876 29.762 0.038 0.000 1.363 203 H HN 0.202 nan 8.280 nan 0.000 0.594 204 M N -0.431 119.219 119.600 0.083 0.000 2.562 204 M HA 0.197 4.676 4.480 -0.002 0.000 0.281 204 M C -1.605 174.687 176.300 -0.012 0.000 1.195 204 M CA -0.681 54.639 55.300 0.032 0.000 0.888 204 M CB 2.135 34.753 32.600 0.029 0.000 1.731 204 M HN -0.092 nan 8.290 nan 0.000 0.493 205 N N 0.684 119.364 118.700 -0.034 0.000 2.408 205 N HA 0.563 5.302 4.740 -0.002 0.000 0.280 205 N C 0.225 175.701 175.510 -0.055 0.000 1.002 205 N CA -0.059 52.968 53.050 -0.038 0.000 0.907 205 N CB 1.878 40.346 38.487 -0.031 0.000 1.161 205 N HN 0.697 nan 8.380 nan 0.000 0.488 206 A N 1.519 124.314 122.820 -0.041 0.000 2.066 206 A HA -0.133 4.185 4.320 -0.002 0.000 0.218 206 A C 1.237 178.801 177.584 -0.034 0.000 1.157 206 A CA 1.121 53.133 52.037 -0.041 0.000 0.670 206 A CB -0.222 18.764 19.000 -0.024 0.000 0.804 206 A HN 0.793 nan 8.150 nan 0.000 0.453 207 D N -0.642 119.741 120.400 -0.028 0.000 2.349 207 D HA -0.017 4.622 4.640 -0.002 0.000 0.224 207 D C -0.074 176.210 176.300 -0.026 0.000 1.029 207 D CA 0.351 54.340 54.000 -0.018 0.000 0.879 207 D CB -0.900 39.894 40.800 -0.009 0.000 0.906 207 D HN 0.147 nan 8.370 nan 0.000 0.528 208 T N 2.298 116.820 114.554 -0.052 0.000 2.867 208 T HA 0.237 4.586 4.350 -0.002 0.000 0.297 208 T C 0.010 174.664 174.700 -0.077 0.000 0.989 208 T CA 0.091 62.146 62.100 -0.074 0.000 1.159 208 T CB 0.880 69.671 68.868 -0.128 0.000 0.928 208 T HN 0.421 nan 8.240 nan 0.000 0.538 209 D N 1.229 121.601 120.400 -0.047 0.000 2.758 209 D HA 0.154 4.793 4.640 -0.002 0.000 0.279 209 D C 0.869 177.158 176.300 -0.018 0.000 1.111 209 D CA -0.959 53.029 54.000 -0.019 0.000 1.109 209 D CB 0.102 40.924 40.800 0.036 0.000 1.428 209 D HN 0.338 nan 8.370 nan 0.000 0.586 210 Y N 0.565 120.808 120.300 -0.096 0.000 2.097 210 Y HA -0.211 4.338 4.550 -0.002 0.000 0.282 210 Y C 2.493 178.391 175.900 -0.003 0.000 1.152 210 Y CA 2.576 60.631 58.100 -0.075 0.000 1.136 210 Y CB -0.230 38.221 38.460 -0.015 0.000 0.975 210 Y HN 0.331 nan 8.280 nan 0.000 0.498 211 S N 0.612 116.473 115.700 0.269 0.000 2.378 211 S HA -0.268 4.201 4.470 -0.002 0.000 0.221 211 S C 1.937 176.589 174.600 0.088 0.000 1.037 211 S CA 2.036 60.347 58.200 0.186 0.000 1.069 211 S CB -0.714 62.561 63.200 0.126 0.000 1.006 211 S HN 0.471 nan 8.310 nan 0.000 0.423 212 I N 1.757 122.358 120.570 0.052 0.000 2.118 212 I HA -0.270 3.899 4.170 -0.002 0.000 0.241 212 I C 2.682 178.807 176.117 0.014 0.000 1.070 212 I CA 1.432 62.748 61.300 0.027 0.000 1.327 212 I CB -0.581 37.426 38.000 0.012 0.000 1.034 212 I HN 0.288 nan 8.210 nan 0.000 0.405 213 A N -0.014 122.792 122.820 -0.023 0.000 1.930 213 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 213 A C 2.365 179.933 177.584 -0.027 0.000 1.175 213 A CA 1.727 53.746 52.037 -0.030 0.000 0.627 213 A CB -0.634 18.318 19.000 -0.080 0.000 0.815 213 A HN 0.515 nan 8.150 nan 0.000 0.443 214 E N -0.108 120.024 120.200 -0.113 0.000 2.110 214 E HA -0.123 4.225 4.350 -0.002 0.000 0.193 214 E C 2.113 178.751 176.600 0.063 0.000 0.988 214 E CA 0.969 57.319 56.400 -0.084 0.000 0.804 214 E CB -0.194 29.411 29.700 -0.158 0.000 0.745 214 E HN 0.548 nan 8.360 nan 0.000 0.458 215 A N 1.302 124.158 122.820 0.060 0.000 1.854 215 A HA -0.009 4.310 4.320 -0.002 0.000 0.214 215 A C 2.431 180.056 177.584 0.067 0.000 1.192 215 A CA 1.591 53.670 52.037 0.069 0.000 0.611 215 A CB -0.853 18.181 19.000 0.058 0.000 0.832 215 A HN 0.385 nan 8.150 nan 0.000 0.442 216 A N -0.969 121.891 122.820 0.066 0.000 1.892 216 A HA -0.180 4.138 4.320 -0.002 0.000 0.218 216 A C 2.101 179.732 177.584 0.078 0.000 1.188 216 A CA 1.895 53.969 52.037 0.061 0.000 0.631 216 A CB -0.884 18.154 19.000 0.064 0.000 0.822 216 A HN 0.721 nan 8.150 nan 0.000 0.447 217 F N 1.097 121.041 119.950 -0.010 0.000 2.134 217 F HA -0.152 4.373 4.527 -0.002 0.000 0.299 217 F C 1.863 177.657 175.800 -0.010 0.000 1.097 217 F CA 2.040 60.035 58.000 -0.009 0.000 1.264 217 F CB -0.307 38.678 39.000 -0.024 0.000 1.001 217 F HN 0.305 nan 8.300 nan 0.000 0.479 218 N N -0.270 118.491 118.700 0.101 0.000 2.461 218 N HA -0.041 4.697 4.740 -0.002 0.000 0.188 218 N C 0.558 176.046 175.510 -0.036 0.000 1.134 218 N CA 0.141 53.207 53.050 0.026 0.000 0.878 218 N CB 0.005 38.552 38.487 0.101 0.000 0.972 218 N HN 0.280 nan 8.380 nan 0.000 0.456 219 K N 0.268 120.637 120.400 -0.052 0.000 2.593 219 K HA 0.126 4.445 4.320 -0.002 0.000 0.208 219 K C 0.318 176.864 176.600 -0.090 0.000 1.051 219 K CA -0.277 55.978 56.287 -0.052 0.000 1.111 219 K CB 0.835 33.325 32.500 -0.018 0.000 0.849 219 K HN 0.064 nan 8.250 nan 0.000 0.479 220 G N 1.953 110.648 108.800 -0.176 0.000 2.395 220 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.300 220 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.300 220 G C 0.292 175.116 174.900 -0.126 0.000 0.998 220 G CA 0.710 45.687 45.100 -0.204 0.000 1.046 220 G HN 0.546 nan 8.290 nan 0.000 0.513 221 E N -1.530 118.612 120.200 -0.097 0.000 2.399 221 E HA 0.124 4.472 4.350 -0.002 0.000 0.205 221 E C 0.981 177.583 176.600 0.002 0.000 0.906 221 E CA 0.707 57.088 56.400 -0.032 0.000 0.998 221 E CB 0.777 30.472 29.700 -0.007 0.000 1.002 221 E HN 0.329 nan 8.360 nan 0.000 0.501 222 T N -0.925 113.641 114.554 0.021 0.000 2.841 222 T HA 0.451 4.800 4.350 -0.002 0.000 0.285 222 T C 0.590 175.371 174.700 0.135 0.000 0.991 222 T CA -0.078 62.082 62.100 0.099 0.000 0.966 222 T CB 1.571 70.537 68.868 0.162 0.000 0.962 222 T HN 0.032 nan 8.240 nan 0.000 0.438 223 A N 5.216 128.112 122.820 0.127 0.000 2.024 223 A HA 0.203 4.521 4.320 -0.002 0.000 0.220 223 A C 0.912 178.709 177.584 0.354 0.000 1.164 223 A CA 1.218 53.350 52.037 0.158 0.000 0.643 223 A CB -0.403 18.666 19.000 0.115 0.000 0.806 223 A HN 0.782 nan 8.150 nan 0.000 0.451 224 M N -2.667 117.154 119.600 0.368 0.000 2.531 224 M HA 0.473 4.952 4.480 -0.002 0.000 0.286 224 M C -0.637 175.771 176.300 0.181 0.000 1.232 224 M CA -0.232 55.259 55.300 0.320 0.000 0.877 224 M CB 2.604 35.278 32.600 0.125 0.000 1.726 224 M HN 0.060 nan 8.290 nan 0.000 0.463 225 T N 1.247 115.707 114.554 -0.156 0.000 2.843 225 T HA 0.737 5.086 4.350 -0.002 0.000 0.302 225 T C -1.889 172.667 174.700 -0.240 0.000 1.232 225 T CA -0.668 61.310 62.100 -0.203 0.000 1.009 225 T CB 1.364 69.984 68.868 -0.415 0.000 1.254 225 T HN 0.513 nan 8.240 nan 0.000 0.504 226 I N 4.108 124.579 120.570 -0.166 0.000 2.362 226 I HA 0.551 4.720 4.170 -0.002 0.000 0.289 226 I C 0.050 176.148 176.117 -0.031 0.000 0.994 226 I CA -0.702 60.505 61.300 -0.156 0.000 1.158 226 I CB 1.182 39.017 38.000 -0.275 0.000 1.315 226 I HN 0.582 nan 8.210 nan 0.000 0.451 227 N N 2.816 121.472 118.700 -0.073 0.000 2.934 227 N HA 0.619 5.357 4.740 -0.002 0.000 0.253 227 N C -0.570 174.732 175.510 -0.346 0.000 1.466 227 N CA -0.292 52.704 53.050 -0.089 0.000 0.858 227 N CB 2.792 41.136 38.487 -0.239 0.000 1.459 227 N HN 0.720 nan 8.380 nan 0.000 0.532 228 G N -0.254 107.919 108.800 -1.044 0.000 2.552 228 G HA2 0.478 4.437 3.960 -0.002 0.000 0.318 228 G HA3 0.478 4.437 3.960 -0.002 0.000 0.318 228 G C -2.071 171.854 174.900 -1.625 0.000 1.240 228 G CA -1.101 43.100 45.100 -1.498 0.000 1.002 228 G HN 0.340 nan 8.290 nan 0.000 0.493 229 P HA 0.015 nan 4.420 nan 0.000 0.242 229 P C 1.052 177.712 177.300 -1.066 0.000 1.197 229 P CA 0.404 62.300 63.100 -2.005 0.000 0.765 229 P CB -0.023 30.637 31.700 -1.734 0.000 0.936 230 W N 0.095 121.140 121.300 -0.426 0.000 2.363 230 W HA 0.075 4.734 4.660 -0.001 0.000 0.296 230 W C 1.573 178.041 176.519 -0.085 0.000 1.212 230 W CA 1.004 58.231 57.345 -0.196 0.000 1.260 230 W CB -1.755 27.645 29.460 -0.100 0.000 1.131 230 W HN -0.111 nan 8.180 nan 0.000 0.530 231 A N -0.381 122.263 122.820 -0.293 0.000 2.337 231 A HA 0.164 4.483 4.320 -0.002 0.000 0.227 231 A C 1.192 178.810 177.584 0.058 0.000 1.259 231 A CA 0.029 52.064 52.037 -0.004 0.000 0.870 231 A CB -1.168 17.835 19.000 0.004 0.000 0.927 231 A HN 0.371 nan 8.150 nan 0.000 0.497 232 W N 1.087 122.287 121.300 -0.167 0.000 2.374 232 W HA -0.158 4.501 4.660 -0.002 0.000 0.288 232 W C 2.534 179.012 176.519 -0.069 0.000 1.218 232 W CA 1.181 58.415 57.345 -0.185 0.000 1.245 232 W CB -1.168 28.244 29.460 -0.080 0.000 1.126 232 W HN 0.567 nan 8.180 nan 0.000 0.545 233 S N -0.297 115.536 115.700 0.222 0.000 2.423 233 S HA -0.132 4.337 4.470 -0.002 0.000 0.231 233 S C 1.447 176.125 174.600 0.130 0.000 1.014 233 S CA 1.160 59.461 58.200 0.168 0.000 0.965 233 S CB -0.757 62.526 63.200 0.138 0.000 0.785 233 S HN 0.349 nan 8.310 nan 0.000 0.495 234 N N 1.546 120.317 118.700 0.118 0.000 2.368 234 N HA 0.179 4.918 4.740 -0.002 0.000 0.176 234 N C 1.653 177.217 175.510 0.090 0.000 1.021 234 N CA 1.216 54.328 53.050 0.104 0.000 0.888 234 N CB -0.170 38.387 38.487 0.117 0.000 0.995 234 N HN 0.482 nan 8.380 nan 0.000 0.437 235 I N 1.436 122.040 120.570 0.058 0.000 2.617 235 I HA -0.139 4.030 4.170 -0.002 0.000 0.256 235 I C 1.456 177.676 176.117 0.173 0.000 1.167 235 I CA 0.781 62.108 61.300 0.045 0.000 1.469 235 I CB -0.229 37.625 38.000 -0.243 0.000 1.098 235 I HN -0.082 nan 8.210 nan 0.000 0.436 236 D N 1.065 121.590 120.400 0.208 0.000 2.084 236 D HA -0.145 4.494 4.640 -0.002 0.000 0.194 236 D C 2.186 178.556 176.300 0.117 0.000 0.990 236 D CA 1.719 55.843 54.000 0.206 0.000 0.826 236 D CB -0.684 40.219 40.800 0.172 0.000 0.971 236 D HN 0.218 nan 8.370 nan 0.000 0.453 237 T N 1.241 115.853 114.554 0.098 0.000 2.653 237 T HA -0.186 4.162 4.350 -0.002 0.000 0.268 237 T C 2.096 176.830 174.700 0.057 0.000 1.035 237 T CA 2.190 64.332 62.100 0.069 0.000 1.154 237 T CB -0.442 68.467 68.868 0.069 0.000 0.862 237 T HN 0.275 nan 8.240 nan 0.000 0.441 238 S N 0.849 116.587 115.700 0.063 0.000 2.493 238 S HA -0.112 4.357 4.470 -0.002 0.000 0.243 238 S C 1.051 175.666 174.600 0.024 0.000 0.991 238 S CA 1.169 59.394 58.200 0.041 0.000 0.957 238 S CB -0.541 62.685 63.200 0.042 0.000 0.756 238 S HN 0.463 nan 8.310 nan 0.000 0.521 239 K N -0.168 120.254 120.400 0.037 0.000 3.020 239 K HA -0.109 4.210 4.320 -0.002 0.000 0.266 239 K C -0.615 175.984 176.600 -0.002 0.000 1.067 239 K CA 0.784 57.081 56.287 0.016 0.000 0.780 239 K CB -2.292 30.209 32.500 0.001 0.000 1.220 239 K HN 0.421 nan 8.250 nan 0.000 0.483 240 V N 1.316 121.238 119.914 0.013 0.000 2.530 240 V HA 0.077 4.196 4.120 -0.002 0.000 0.282 240 V C 0.774 176.873 176.094 0.008 0.000 1.048 240 V CA -0.670 61.613 62.300 -0.028 0.000 0.997 240 V CB 1.407 33.170 31.823 -0.099 0.000 0.987 240 V HN 0.279 nan 8.190 nan 0.000 0.477 241 N N 4.925 123.587 118.700 -0.064 0.000 2.549 241 N HA 0.083 4.822 4.740 -0.002 0.000 0.267 241 N C -0.642 174.792 175.510 -0.126 0.000 1.182 241 N CA -0.170 52.810 53.050 -0.117 0.000 1.019 241 N CB -0.338 38.075 38.487 -0.122 0.000 1.380 241 N HN 0.625 nan 8.380 nan 0.000 0.505 242 Y N 0.333 120.536 120.300 -0.161 0.000 2.403 242 Y HA 0.835 5.384 4.550 -0.002 0.000 0.323 242 Y C 0.520 176.215 175.900 -0.342 0.000 1.226 242 Y CA -1.161 56.825 58.100 -0.190 0.000 1.235 242 Y CB 0.912 39.366 38.460 -0.009 0.000 1.248 242 Y HN 0.214 nan 8.280 nan 0.000 0.489 243 G N 0.707 109.256 108.800 -0.419 0.000 2.605 243 G HA2 0.616 4.575 3.960 -0.002 0.000 0.296 243 G HA3 0.616 4.575 3.960 -0.002 0.000 0.296 243 G C -2.140 172.656 174.900 -0.174 0.000 1.304 243 G CA -1.132 43.681 45.100 -0.478 0.000 0.941 243 G HN 0.717 nan 8.290 nan 0.000 0.475 244 V N -0.208 119.699 119.914 -0.013 0.000 2.709 244 V HA 0.825 4.944 4.120 -0.002 0.000 0.308 244 V C 0.003 176.184 176.094 0.145 0.000 1.062 244 V CA -0.522 61.833 62.300 0.091 0.000 0.901 244 V CB 1.680 33.462 31.823 -0.069 0.000 1.003 244 V HN 0.992 nan 8.190 nan 0.000 0.425 245 T N 2.003 116.644 114.554 0.145 0.000 2.787 245 T HA 0.506 4.855 4.350 -0.002 0.000 0.297 245 T C -0.828 173.861 174.700 -0.019 0.000 1.221 245 T CA -0.305 61.823 62.100 0.046 0.000 1.006 245 T CB 1.967 70.835 68.868 -0.001 0.000 1.328 245 T HN 0.673 nan 8.240 nan 0.000 0.509 246 V N 3.368 123.254 119.914 -0.047 0.000 2.843 246 V HA 0.213 4.332 4.120 -0.002 0.000 0.305 246 V C 0.237 176.264 176.094 -0.112 0.000 1.120 246 V CA 0.409 62.668 62.300 -0.069 0.000 1.254 246 V CB -0.181 31.600 31.823 -0.069 0.000 0.901 246 V HN 0.729 nan 8.190 nan 0.000 0.503 247 L N 7.885 129.045 121.223 -0.105 0.000 2.464 247 L HA 0.338 4.677 4.340 -0.002 0.000 0.264 247 L C -1.976 174.782 176.870 -0.187 0.000 1.199 247 L CA -1.369 53.382 54.840 -0.149 0.000 0.818 247 L CB 0.136 42.151 42.059 -0.073 0.000 1.102 247 L HN 0.568 nan 8.230 nan 0.000 0.473 248 P HA 0.146 nan 4.420 nan 0.000 0.278 248 P C -0.718 176.520 177.300 -0.105 0.000 1.238 248 P CA -0.612 62.231 63.100 -0.428 0.000 0.794 248 P CB 0.596 31.687 31.700 -1.016 0.000 0.955 249 T N -0.640 113.911 114.554 -0.005 0.000 2.868 249 T HA 0.482 4.831 4.350 -0.002 0.000 0.292 249 T C -0.635 174.292 174.700 0.379 0.000 1.028 249 T CA -0.257 61.928 62.100 0.141 0.000 1.059 249 T CB 0.148 69.037 68.868 0.036 0.000 0.991 249 T HN 0.254 nan 8.240 nan 0.000 0.531 250 F N 1.419 121.429 119.950 0.100 0.000 2.539 250 F HA 0.461 4.987 4.527 -0.002 0.000 0.318 250 F C 0.248 176.003 175.800 -0.074 0.000 1.135 250 F CA -1.347 56.636 58.000 -0.029 0.000 0.915 250 F CB 1.319 40.152 39.000 -0.278 0.000 1.176 250 F HN 0.880 nan 8.300 nan 0.000 0.440 251 K N 4.557 124.543 120.400 -0.690 0.000 3.077 251 K HA -0.199 4.119 4.320 -0.002 0.000 0.264 251 K C 0.952 177.406 176.600 -0.243 0.000 1.008 251 K CA 0.821 56.792 56.287 -0.528 0.000 0.740 251 K CB -1.786 30.294 32.500 -0.701 0.000 1.273 251 K HN 1.456 nan 8.250 nan 0.000 0.477 252 G N -0.819 107.896 108.800 -0.141 0.000 2.245 252 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.264 252 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.264 252 G C -0.001 174.868 174.900 -0.052 0.000 0.985 252 G CA 0.666 45.720 45.100 -0.077 0.000 0.625 252 G HN 0.329 nan 8.290 nan 0.000 0.536 253 Q N 0.812 120.581 119.800 -0.052 0.000 2.235 253 Q HA 0.485 4.823 4.340 -0.002 0.000 0.250 253 Q C -2.441 173.569 176.000 0.017 0.000 0.909 253 Q CA -2.112 53.677 55.803 -0.024 0.000 0.910 253 Q CB 1.318 30.037 28.738 -0.033 0.000 1.223 253 Q HN 0.230 nan 8.270 nan 0.000 0.432 254 P HA 0.068 nan 4.420 nan 0.000 0.271 254 P C -0.483 176.821 177.300 0.007 0.000 1.216 254 P CA 0.023 63.123 63.100 -0.000 0.000 0.776 254 P CB 0.607 32.289 31.700 -0.030 0.000 0.881 255 S N 2.017 117.739 115.700 0.035 0.000 2.568 255 S HA 0.060 4.529 4.470 -0.002 0.000 0.282 255 S C 0.435 174.994 174.600 -0.069 0.000 1.338 255 S CA 0.162 58.364 58.200 0.004 0.000 1.045 255 S CB -0.086 63.162 63.200 0.080 0.000 0.873 255 S HN 0.302 nan 8.310 nan 0.000 0.516 256 K N 3.206 123.520 120.400 -0.143 0.000 2.562 256 K HA 0.304 4.622 4.320 -0.002 0.000 0.206 256 K C -2.629 173.877 176.600 -0.157 0.000 1.033 256 K CA -1.960 54.245 56.287 -0.137 0.000 1.029 256 K CB 0.870 33.288 32.500 -0.136 0.000 1.393 256 K HN 0.340 nan 8.250 nan 0.000 0.539 257 P HA 0.144 nan 4.420 nan 0.000 0.282 257 P C -0.638 176.650 177.300 -0.019 0.000 1.249 257 P CA -0.490 62.548 63.100 -0.104 0.000 0.806 257 P CB 0.670 32.323 31.700 -0.078 0.000 0.984 258 F N 0.870 120.866 119.950 0.077 0.000 2.495 258 F HA 0.081 4.607 4.527 -0.002 0.000 0.365 258 F C 0.817 176.727 175.800 0.182 0.000 1.090 258 F CA 0.061 58.157 58.000 0.161 0.000 1.235 258 F CB 0.133 39.300 39.000 0.278 0.000 1.119 258 F HN -0.013 nan 8.300 nan 0.000 0.562 259 V N 3.028 123.176 119.914 0.389 0.000 2.481 259 V HA 0.690 4.808 4.120 -0.002 0.000 0.286 259 V C 0.482 176.668 176.094 0.155 0.000 1.042 259 V CA -0.739 61.690 62.300 0.215 0.000 0.928 259 V CB 1.278 33.179 31.823 0.130 0.000 0.986 259 V HN 0.878 nan 8.190 nan 0.000 0.462 260 G N 2.743 111.584 108.800 0.069 0.000 2.461 260 G HA2 0.617 4.576 3.960 -0.002 0.000 0.323 260 G HA3 0.617 4.576 3.960 -0.002 0.000 0.323 260 G C -1.332 173.441 174.900 -0.211 0.000 1.229 260 G CA -0.457 44.590 45.100 -0.089 0.000 0.941 260 G HN 0.543 nan 8.290 nan 0.000 0.477 261 V N 3.301 122.964 119.914 -0.418 0.000 2.407 261 V HA 0.281 4.399 4.120 -0.002 0.000 0.291 261 V C -0.076 175.931 176.094 -0.145 0.000 1.018 261 V CA -0.835 61.319 62.300 -0.244 0.000 0.842 261 V CB 1.408 33.069 31.823 -0.270 0.000 0.996 261 V HN 0.744 nan 8.190 nan 0.000 0.426 262 L N 5.332 126.502 121.223 -0.088 0.000 2.455 262 L HA 0.413 4.752 4.340 -0.002 0.000 0.272 262 L C 0.296 177.180 176.870 0.023 0.000 1.174 262 L CA 1.335 56.148 54.840 -0.045 0.000 0.869 262 L CB 0.767 42.827 42.059 0.002 0.000 1.130 262 L HN 0.752 nan 8.230 nan 0.000 0.474 263 S N 3.214 118.928 115.700 0.022 0.000 2.549 263 S HA 0.876 5.345 4.470 -0.002 0.000 0.280 263 S C -0.919 173.818 174.600 0.228 0.000 1.109 263 S CA -0.406 57.842 58.200 0.080 0.000 0.905 263 S CB 1.827 64.978 63.200 -0.081 0.000 1.081 263 S HN 0.911 nan 8.310 nan 0.000 0.477 264 A N 1.559 124.505 122.820 0.210 0.000 2.303 264 A HA 0.864 5.182 4.320 -0.002 0.000 0.320 264 A C 0.173 177.861 177.584 0.172 0.000 1.192 264 A CA -0.551 51.428 52.037 -0.097 0.000 0.821 264 A CB 0.785 19.455 19.000 -0.550 0.000 1.188 264 A HN 0.931 nan 8.150 nan 0.000 0.492 265 G N 0.601 109.430 108.800 0.050 0.000 2.569 265 G HA2 0.605 4.563 3.960 -0.002 0.000 0.300 265 G HA3 0.605 4.563 3.960 -0.002 0.000 0.300 265 G C -0.858 173.968 174.900 -0.124 0.000 1.269 265 G CA -0.686 44.364 45.100 -0.084 0.000 0.959 265 G HN 0.706 nan 8.290 nan 0.000 0.478 266 I N 1.543 122.063 120.570 -0.083 0.000 2.388 266 I HA 0.161 4.330 4.170 -0.002 0.000 0.281 266 I C 0.184 176.268 176.117 -0.056 0.000 1.046 266 I CA -1.010 60.261 61.300 -0.048 0.000 1.187 266 I CB 1.080 39.083 38.000 0.006 0.000 1.351 266 I HN 0.301 nan 8.210 nan 0.000 0.472 267 N N 4.545 123.222 118.700 -0.039 0.000 1.660 267 N HA -0.209 4.530 4.740 -0.002 0.000 0.338 267 N C 1.257 176.735 175.510 -0.053 0.000 1.283 267 N CA 0.785 53.825 53.050 -0.016 0.000 0.804 267 N CB 0.764 39.216 38.487 -0.058 0.000 1.049 267 N HN 0.822 nan 8.380 nan 0.000 0.511 268 A N 3.928 126.714 122.820 -0.056 0.000 2.076 268 A HA -0.099 4.220 4.320 -0.002 0.000 0.220 268 A C 2.073 179.614 177.584 -0.071 0.000 1.160 268 A CA 1.924 53.925 52.037 -0.060 0.000 0.653 268 A CB -0.460 18.502 19.000 -0.062 0.000 0.801 268 A HN 0.803 nan 8.150 nan 0.000 0.455 269 A N -0.526 122.237 122.820 -0.094 0.000 1.975 269 A HA 0.467 4.786 4.320 -0.002 0.000 0.215 269 A C 1.627 179.160 177.584 -0.085 0.000 1.170 269 A CA 0.991 52.969 52.037 -0.099 0.000 0.656 269 A CB -1.141 17.779 19.000 -0.134 0.000 0.821 269 A HN 1.044 nan 8.150 nan 0.000 0.449 270 S N 1.153 116.803 115.700 -0.083 0.000 2.784 270 S HA 0.268 4.737 4.470 -0.002 0.000 0.322 270 S C -0.888 173.680 174.600 -0.052 0.000 1.234 270 S CA -0.354 57.802 58.200 -0.072 0.000 1.064 270 S CB -0.303 62.859 63.200 -0.064 0.000 0.787 270 S HN 0.188 nan 8.310 nan 0.000 0.506 271 P HA -0.008 nan 4.420 nan 0.000 0.230 271 P C 0.021 177.306 177.300 -0.025 0.000 1.158 271 P CA 0.601 63.679 63.100 -0.037 0.000 0.769 271 P CB 0.188 31.864 31.700 -0.039 0.000 0.807 272 N N -0.504 118.182 118.700 -0.025 0.000 2.453 272 N HA 0.104 4.843 4.740 -0.002 0.000 0.270 272 N C 0.886 176.399 175.510 0.006 0.000 1.195 272 N CA -0.074 52.971 53.050 -0.009 0.000 0.902 272 N CB 0.299 38.777 38.487 -0.016 0.000 1.186 272 N HN 0.212 nan 8.380 nan 0.000 0.510 273 K N 0.838 121.241 120.400 0.005 0.000 2.002 273 K HA -0.079 4.240 4.320 -0.002 0.000 0.209 273 K C 1.409 178.032 176.600 0.039 0.000 1.048 273 K CA 0.947 57.244 56.287 0.017 0.000 0.930 273 K CB 0.237 32.742 32.500 0.007 0.000 0.714 273 K HN 0.067 nan 8.250 nan 0.000 0.438 274 E N 1.119 121.341 120.200 0.036 0.000 2.085 274 E HA -0.185 4.163 4.350 -0.002 0.000 0.194 274 E C 2.102 178.749 176.600 0.079 0.000 0.994 274 E CA 0.985 57.415 56.400 0.049 0.000 0.801 274 E CB -0.253 29.470 29.700 0.038 0.000 0.743 274 E HN 0.290 nan 8.360 nan 0.000 0.453 275 L N 0.291 121.565 121.223 0.084 0.000 1.970 275 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 275 L C 2.578 179.544 176.870 0.160 0.000 1.071 275 L CA 1.483 56.413 54.840 0.149 0.000 0.751 275 L CB -0.650 41.479 42.059 0.116 0.000 0.889 275 L HN 0.095 nan 8.230 nan 0.000 0.432 276 A N 0.417 123.287 122.820 0.084 0.000 1.892 276 A HA -0.321 3.998 4.320 -0.002 0.000 0.218 276 A C 2.281 179.921 177.584 0.093 0.000 1.188 276 A CA 2.379 54.458 52.037 0.069 0.000 0.631 276 A CB -0.617 18.413 19.000 0.050 0.000 0.822 276 A HN 0.421 nan 8.150 nan 0.000 0.447 277 K N -0.199 120.252 120.400 0.086 0.000 2.034 277 K HA -0.259 4.060 4.320 -0.002 0.000 0.214 277 K C 1.751 178.333 176.600 -0.029 0.000 1.051 277 K CA 2.220 58.537 56.287 0.049 0.000 0.931 277 K CB -0.315 32.233 32.500 0.079 0.000 0.715 277 K HN 0.367 nan 8.250 nan 0.000 0.446 278 E N -0.465 119.768 120.200 0.055 0.000 2.153 278 E HA -0.112 4.237 4.350 -0.002 0.000 0.194 278 E C 1.589 178.210 176.600 0.034 0.000 0.988 278 E CA 1.198 57.662 56.400 0.108 0.000 0.811 278 E CB -0.293 29.546 29.700 0.231 0.000 0.746 278 E HN 0.467 nan 8.360 nan 0.000 0.466 279 F N 0.286 120.012 119.950 -0.373 0.000 2.113 279 F HA -0.106 4.420 4.527 -0.002 0.000 0.297 279 F C 1.557 177.138 175.800 -0.364 0.000 1.103 279 F CA 1.309 58.789 58.000 -0.866 0.000 1.248 279 F CB -0.184 38.173 39.000 -1.070 0.000 0.999 279 F HN -0.040 nan 8.300 nan 0.000 0.475 280 L N 0.148 121.110 121.223 -0.434 0.000 2.034 280 L HA -0.093 4.245 4.340 -0.002 0.000 0.203 280 L C 2.423 179.064 176.870 -0.381 0.000 1.074 280 L CA 1.482 56.009 54.840 -0.521 0.000 0.748 280 L CB -1.000 40.702 42.059 -0.594 0.000 0.905 280 L HN 0.042 nan 8.230 nan 0.000 0.439 281 E N 0.105 120.064 120.200 -0.400 0.000 2.204 281 E HA -0.169 4.179 4.350 -0.002 0.000 0.195 281 E C 1.112 177.741 176.600 0.049 0.000 0.990 281 E CA 0.907 57.140 56.400 -0.278 0.000 0.821 281 E CB 0.039 29.429 29.700 -0.516 0.000 0.750 281 E HN 0.450 nan 8.360 nan 0.000 0.477 282 N N -1.694 117.040 118.700 0.057 0.000 2.166 282 N HA 0.045 4.784 4.740 -0.002 0.000 0.213 282 N C 0.334 175.894 175.510 0.084 0.000 1.222 282 N CA 0.266 53.404 53.050 0.147 0.000 0.900 282 N CB 0.703 39.345 38.487 0.259 0.000 1.055 282 N HN 0.137 nan 8.380 nan 0.000 0.515 283 Y N -0.344 119.830 120.300 -0.210 0.000 2.701 283 Y HA 0.249 4.798 4.550 -0.002 0.000 0.275 283 Y C 1.712 177.416 175.900 -0.327 0.000 1.133 283 Y CA -0.250 57.703 58.100 -0.244 0.000 1.241 283 Y CB -0.079 38.222 38.460 -0.265 0.000 1.389 283 Y HN -0.140 nan 8.280 nan 0.000 0.486 284 L N 0.198 121.212 121.223 -0.348 0.000 2.022 284 L HA 0.092 4.431 4.340 -0.002 0.000 0.204 284 L C 1.005 177.798 176.870 -0.127 0.000 1.076 284 L CA 1.723 56.392 54.840 -0.286 0.000 0.749 284 L CB -0.653 41.189 42.059 -0.362 0.000 0.903 284 L HN 0.096 nan 8.230 nan 0.000 0.439 285 L N 1.070 122.251 121.223 -0.069 0.000 2.994 285 L HA 0.097 4.435 4.340 -0.002 0.000 0.256 285 L C 0.060 176.925 176.870 -0.009 0.000 1.315 285 L CA -0.039 54.809 54.840 0.014 0.000 1.143 285 L CB -1.632 40.517 42.059 0.150 0.000 1.530 285 L HN 0.382 nan 8.230 nan 0.000 0.422 286 T N -6.659 107.856 114.554 -0.066 0.000 2.888 286 T HA 0.247 4.596 4.350 -0.002 0.000 0.284 286 T C 0.818 175.434 174.700 -0.140 0.000 1.017 286 T CA -0.901 61.144 62.100 -0.092 0.000 1.022 286 T CB 2.043 70.837 68.868 -0.122 0.000 1.013 286 T HN -0.022 nan 8.240 nan 0.000 0.465 287 D N 1.403 121.722 120.400 -0.136 0.000 2.191 287 D HA -0.154 4.485 4.640 -0.002 0.000 0.195 287 D C 1.640 177.694 176.300 -0.410 0.000 1.003 287 D CA 1.754 55.618 54.000 -0.226 0.000 0.867 287 D CB 0.073 40.808 40.800 -0.109 0.000 0.926 287 D HN 0.787 nan 8.370 nan 0.000 0.450 288 E N -0.324 119.722 120.200 -0.257 0.000 2.112 288 E HA 0.054 4.403 4.350 -0.002 0.000 0.190 288 E C 2.195 178.667 176.600 -0.213 0.000 0.979 288 E CA 0.942 57.207 56.400 -0.226 0.000 0.814 288 E CB -0.587 29.031 29.700 -0.136 0.000 0.762 288 E HN 0.290 nan 8.360 nan 0.000 0.460 289 G N 1.276 109.966 108.800 -0.183 0.000 2.433 289 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 289 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 289 G C 1.537 176.356 174.900 -0.135 0.000 1.186 289 G CA 0.904 45.925 45.100 -0.132 0.000 0.779 289 G HN 0.139 nan 8.290 nan 0.000 0.543 290 L N 0.417 121.536 121.223 -0.173 0.000 2.012 290 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 290 L C 2.693 179.483 176.870 -0.134 0.000 1.073 290 L CA 1.871 56.651 54.840 -0.101 0.000 0.748 290 L CB -0.696 41.362 42.059 -0.002 0.000 0.891 290 L HN 0.391 nan 8.230 nan 0.000 0.431 291 E N 0.563 120.490 120.200 -0.455 0.000 2.086 291 E HA -0.354 3.994 4.350 -0.002 0.000 0.205 291 E C 2.186 178.744 176.600 -0.069 0.000 1.027 291 E CA 1.831 58.055 56.400 -0.293 0.000 0.830 291 E CB -0.137 29.331 29.700 -0.386 0.000 0.751 291 E HN 0.453 nan 8.360 nan 0.000 0.456 292 A N 0.356 123.127 122.820 -0.081 0.000 1.873 292 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 292 A C 2.498 180.072 177.584 -0.016 0.000 1.193 292 A CA 2.066 54.084 52.037 -0.032 0.000 0.629 292 A CB -0.975 18.013 19.000 -0.020 0.000 0.826 292 A HN 0.260 nan 8.150 nan 0.000 0.447 293 V N 0.475 120.377 119.914 -0.019 0.000 2.343 293 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 293 V C 2.378 178.470 176.094 -0.003 0.000 1.051 293 V CA 2.428 64.715 62.300 -0.023 0.000 1.036 293 V CB -1.199 30.602 31.823 -0.036 0.000 0.654 293 V HN 0.744 nan 8.190 nan 0.000 0.451 294 N N 0.193 118.919 118.700 0.044 0.000 2.106 294 N HA -0.156 4.583 4.740 -0.002 0.000 0.188 294 N C 1.806 177.354 175.510 0.062 0.000 1.029 294 N CA 1.246 54.347 53.050 0.085 0.000 0.848 294 N CB -0.174 38.437 38.487 0.206 0.000 1.007 294 N HN 0.357 nan 8.380 nan 0.000 0.423 295 K N -0.178 120.256 120.400 0.057 0.000 2.281 295 K HA -0.157 4.161 4.320 -0.002 0.000 0.203 295 K C 1.083 177.686 176.600 0.006 0.000 1.046 295 K CA 1.234 57.543 56.287 0.037 0.000 0.938 295 K CB -0.053 32.464 32.500 0.028 0.000 0.737 295 K HN 0.295 nan 8.250 nan 0.000 0.458 296 D N 0.243 120.633 120.400 -0.016 0.000 2.121 296 D HA -0.009 4.629 4.640 -0.002 0.000 0.209 296 D C -0.218 176.047 176.300 -0.058 0.000 0.981 296 D CA 1.256 55.222 54.000 -0.057 0.000 0.875 296 D CB 0.357 41.099 40.800 -0.096 0.000 1.016 296 D HN -0.203 nan 8.370 nan 0.000 0.452 297 K N 0.372 120.739 120.400 -0.054 0.000 2.345 297 K HA 0.430 4.749 4.320 -0.002 0.000 0.255 297 K C -2.461 174.139 176.600 0.000 0.000 0.934 297 K CA -2.323 53.944 56.287 -0.032 0.000 0.801 297 K CB 2.331 34.798 32.500 -0.054 0.000 1.137 297 K HN 0.013 nan 8.250 nan 0.000 0.424 298 P HA 0.045 nan 4.420 nan 0.000 0.270 298 P C -0.142 177.173 177.300 0.024 0.000 1.223 298 P CA -0.019 63.107 63.100 0.043 0.000 0.785 298 P CB 0.812 32.553 31.700 0.068 0.000 0.923 299 L N -0.223 121.019 121.223 0.032 0.000 2.701 299 L HA 0.277 4.616 4.340 -0.002 0.000 0.238 299 L C 1.483 178.347 176.870 -0.011 0.000 1.106 299 L CA 0.590 55.439 54.840 0.015 0.000 0.898 299 L CB -0.289 41.798 42.059 0.047 0.000 1.188 299 L HN 0.715 nan 8.230 nan 0.000 0.508 300 G N 0.854 109.647 108.800 -0.011 0.000 2.553 300 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.242 300 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.242 300 G C 0.116 175.015 174.900 -0.002 0.000 1.277 300 G CA -0.336 44.749 45.100 -0.025 0.000 0.910 300 G HN 0.448 nan 8.290 nan 0.000 0.576 301 A N -0.820 121.998 122.820 -0.003 0.000 2.448 301 A HA 0.665 4.984 4.320 -0.002 0.000 0.239 301 A C 0.863 178.441 177.584 -0.009 0.000 1.080 301 A CA 1.044 53.073 52.037 -0.014 0.000 0.779 301 A CB 0.240 19.229 19.000 -0.019 0.000 1.026 301 A HN 2.403 nan 8.150 nan 0.000 0.499 302 V N -2.057 117.859 119.914 0.003 0.000 2.876 302 V HA 0.752 4.871 4.120 -0.002 0.000 0.312 302 V C 0.724 176.874 176.094 0.095 0.000 1.085 302 V CA -0.141 62.186 62.300 0.044 0.000 0.945 302 V CB 1.084 32.962 31.823 0.091 0.000 1.017 302 V HN 1.505 nan 8.190 nan 0.000 0.428 303 A N 3.002 125.851 122.820 0.049 0.000 2.066 303 A HA 0.146 4.465 4.320 -0.002 0.000 0.218 303 A C 1.127 178.732 177.584 0.034 0.000 1.157 303 A CA 0.886 52.954 52.037 0.052 0.000 0.670 303 A CB -0.452 18.440 19.000 -0.180 0.000 0.804 303 A HN 1.100 nan 8.150 nan 0.000 0.453 304 L N 0.956 122.193 121.223 0.024 0.000 2.433 304 L HA 0.161 4.500 4.340 -0.002 0.000 0.284 304 L C 1.122 177.989 176.870 -0.005 0.000 1.120 304 L CA 0.228 55.046 54.840 -0.037 0.000 0.879 304 L CB -0.130 41.937 42.059 0.013 0.000 1.232 304 L HN 0.266 nan 8.230 nan 0.000 0.454 305 K N 1.378 121.647 120.400 -0.219 0.000 2.077 305 K HA -0.253 4.066 4.320 -0.002 0.000 0.213 305 K C 1.947 178.537 176.600 -0.018 0.000 1.051 305 K CA 2.198 58.325 56.287 -0.266 0.000 0.929 305 K CB -0.068 32.156 32.500 -0.460 0.000 0.715 305 K HN 0.901 nan 8.250 nan 0.000 0.451 306 S N -0.171 115.521 115.700 -0.013 0.000 2.371 306 S HA -0.157 4.311 4.470 -0.002 0.000 0.224 306 S C 2.030 176.702 174.600 0.120 0.000 1.029 306 S CA 0.717 58.941 58.200 0.040 0.000 0.978 306 S CB -0.603 62.608 63.200 0.018 0.000 0.833 306 S HN 0.361 nan 8.310 nan 0.000 0.466 307 Y N 2.671 122.970 120.300 -0.003 0.000 2.373 307 Y HA 0.084 4.633 4.550 -0.002 0.000 0.293 307 Y C 2.369 178.294 175.900 0.041 0.000 1.129 307 Y CA 1.294 59.402 58.100 0.013 0.000 1.226 307 Y CB -0.551 37.911 38.460 0.004 0.000 1.000 307 Y HN 0.343 nan 8.280 nan 0.000 0.549 308 E N 0.802 121.027 120.200 0.041 0.000 2.110 308 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 308 E C 1.848 178.446 176.600 -0.004 0.000 0.988 308 E CA 1.956 58.363 56.400 0.011 0.000 0.804 308 E CB -0.194 29.640 29.700 0.224 0.000 0.745 308 E HN 0.604 nan 8.360 nan 0.000 0.458 309 E N 0.135 120.361 120.200 0.044 0.000 2.106 309 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 309 E C 1.925 178.520 176.600 -0.007 0.000 0.984 309 E CA 1.099 57.519 56.400 0.033 0.000 0.806 309 E CB -0.090 29.640 29.700 0.050 0.000 0.750 309 E HN 0.342 nan 8.360 nan 0.000 0.458 310 E N 0.088 120.274 120.200 -0.023 0.000 2.274 310 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 310 E C 1.675 178.212 176.600 -0.105 0.000 0.996 310 E CA 0.449 56.832 56.400 -0.029 0.000 0.840 310 E CB 0.178 29.910 29.700 0.053 0.000 0.772 310 E HN 0.277 nan 8.360 nan 0.000 0.491 311 L N -0.440 120.666 121.223 -0.194 0.000 2.375 311 L HA 0.074 4.413 4.340 -0.002 0.000 0.215 311 L C 2.342 179.160 176.870 -0.087 0.000 1.108 311 L CA 0.441 55.164 54.840 -0.196 0.000 0.830 311 L CB -0.053 41.818 42.059 -0.314 0.000 0.959 311 L HN 0.069 nan 8.230 nan 0.000 0.457 312 A N 0.208 122.993 122.820 -0.058 0.000 2.121 312 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 312 A C 2.172 179.739 177.584 -0.029 0.000 1.154 312 A CA 1.116 53.135 52.037 -0.029 0.000 0.679 312 A CB -0.282 18.710 19.000 -0.013 0.000 0.795 312 A HN 0.302 nan 8.150 nan 0.000 0.458 313 K N 0.063 120.444 120.400 -0.032 0.000 2.211 313 K HA -0.161 4.157 4.320 -0.002 0.000 0.204 313 K C 0.198 176.774 176.600 -0.039 0.000 1.047 313 K CA 1.009 57.278 56.287 -0.030 0.000 0.935 313 K CB -0.217 32.270 32.500 -0.023 0.000 0.728 313 K HN 0.495 nan 8.250 nan 0.000 0.452 314 D N 1.074 121.449 120.400 -0.041 0.000 2.336 314 D HA 0.025 4.663 4.640 -0.002 0.000 0.249 314 D C -1.591 174.674 176.300 -0.058 0.000 1.213 314 D CA -2.445 51.523 54.000 -0.053 0.000 0.870 314 D CB 1.238 42.018 40.800 -0.035 0.000 1.076 314 D HN -0.112 nan 8.370 nan 0.000 0.483 315 P HA -0.193 nan 4.420 nan 0.000 0.216 315 P C 1.117 178.371 177.300 -0.076 0.000 1.150 315 P CA 1.070 64.127 63.100 -0.072 0.000 0.843 315 P CB 0.328 31.975 31.700 -0.089 0.000 0.787 316 R N -0.426 119.982 120.500 -0.154 0.000 2.081 316 R HA -0.044 4.295 4.340 -0.002 0.000 0.235 316 R C 2.612 178.953 176.300 0.069 0.000 1.131 316 R CA 1.207 57.171 56.100 -0.227 0.000 0.960 316 R CB -0.836 29.008 30.300 -0.761 0.000 0.856 316 R HN 0.247 nan 8.270 nan 0.000 0.436 317 I N 0.543 121.176 120.570 0.105 0.000 2.394 317 I HA -0.207 3.962 4.170 -0.002 0.000 0.251 317 I C 2.524 178.685 176.117 0.074 0.000 1.136 317 I CA 0.934 62.331 61.300 0.162 0.000 1.425 317 I CB -0.353 37.703 38.000 0.092 0.000 1.079 317 I HN 0.201 nan 8.210 nan 0.000 0.425 318 A N 0.707 123.543 122.820 0.026 0.000 1.972 318 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 318 A C 2.455 180.042 177.584 0.005 0.000 1.169 318 A CA 1.882 53.921 52.037 0.003 0.000 0.635 318 A CB -0.552 18.442 19.000 -0.011 0.000 0.810 318 A HN 0.437 nan 8.150 nan 0.000 0.446 319 A N -1.573 121.263 122.820 0.027 0.000 2.030 319 A HA 0.107 4.426 4.320 -0.002 0.000 0.215 319 A C 2.178 179.785 177.584 0.038 0.000 1.164 319 A CA 1.672 53.723 52.037 0.023 0.000 0.697 319 A CB -0.868 18.149 19.000 0.029 0.000 0.827 319 A HN 0.379 nan 8.150 nan 0.000 0.457 320 T N 0.083 114.692 114.554 0.090 0.000 2.720 320 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 320 T C 1.928 176.634 174.700 0.011 0.000 1.037 320 T CA 2.031 64.174 62.100 0.072 0.000 1.144 320 T CB -0.283 68.649 68.868 0.107 0.000 0.864 320 T HN 0.398 nan 8.240 nan 0.000 0.444 321 M N 1.396 120.991 119.600 -0.008 0.000 2.132 321 M HA 0.010 4.489 4.480 -0.002 0.000 0.263 321 M C 2.105 178.353 176.300 -0.088 0.000 1.065 321 M CA 1.505 56.768 55.300 -0.062 0.000 1.122 321 M CB -0.590 31.949 32.600 -0.101 0.000 1.365 321 M HN 0.262 nan 8.290 nan 0.000 0.411 322 E N -0.551 119.611 120.200 -0.064 0.000 2.051 322 E HA -0.233 4.115 4.350 -0.002 0.000 0.192 322 E C 1.727 178.274 176.600 -0.088 0.000 0.991 322 E CA 1.352 57.707 56.400 -0.075 0.000 0.799 322 E CB -0.116 29.554 29.700 -0.051 0.000 0.748 322 E HN 0.515 nan 8.360 nan 0.000 0.449 323 N N 0.181 118.844 118.700 -0.062 0.000 2.205 323 N HA -0.165 4.574 4.740 -0.002 0.000 0.186 323 N C 1.460 176.917 175.510 -0.089 0.000 1.015 323 N CA 1.358 54.370 53.050 -0.062 0.000 0.862 323 N CB -0.217 38.251 38.487 -0.031 0.000 0.986 323 N HN 0.259 nan 8.380 nan 0.000 0.429 324 A N 0.360 123.118 122.820 -0.104 0.000 1.984 324 A HA 0.005 4.324 4.320 -0.002 0.000 0.214 324 A C 2.043 179.392 177.584 -0.390 0.000 1.173 324 A CA 0.513 52.462 52.037 -0.147 0.000 0.673 324 A CB -0.336 18.637 19.000 -0.044 0.000 0.830 324 A HN 0.224 nan 8.150 nan 0.000 0.453 325 Q N -0.435 119.106 119.800 -0.433 0.000 2.368 325 Q HA -0.116 4.223 4.340 -0.002 0.000 0.210 325 Q C 1.174 176.924 176.000 -0.415 0.000 0.982 325 Q CA 1.369 56.798 55.803 -0.624 0.000 0.884 325 Q CB -0.036 28.497 28.738 -0.342 0.000 0.933 325 Q HN 0.605 nan 8.270 nan 0.000 0.460 326 K N -1.099 119.145 120.400 -0.260 0.000 2.358 326 K HA 0.151 4.470 4.320 -0.002 0.000 0.200 326 K C 0.432 176.952 176.600 -0.134 0.000 1.030 326 K CA -0.028 56.160 56.287 -0.164 0.000 1.097 326 K CB 1.136 33.570 32.500 -0.110 0.000 0.862 326 K HN 0.071 nan 8.250 nan 0.000 0.534 327 G N 0.804 109.512 108.800 -0.154 0.000 2.547 327 G HA2 0.103 4.062 3.960 -0.002 0.000 0.291 327 G HA3 0.103 4.062 3.960 -0.002 0.000 0.291 327 G C -1.137 173.749 174.900 -0.022 0.000 1.211 327 G CA -0.404 44.651 45.100 -0.075 0.000 0.950 327 G HN 0.090 nan 8.290 nan 0.000 0.504 328 E N -0.150 120.089 120.200 0.065 0.000 2.115 328 E HA 0.271 4.620 4.350 -0.002 0.000 0.282 328 E C -0.192 176.577 176.600 0.281 0.000 0.987 328 E CA -0.633 55.867 56.400 0.167 0.000 0.797 328 E CB 0.580 30.410 29.700 0.217 0.000 1.086 328 E HN 0.236 nan 8.360 nan 0.000 0.397 329 I N 4.011 124.705 120.570 0.207 0.000 2.775 329 I HA -0.073 4.096 4.170 -0.002 0.000 0.290 329 I C 0.891 177.214 176.117 0.343 0.000 1.203 329 I CA 0.798 62.238 61.300 0.234 0.000 1.433 329 I CB 0.157 38.247 38.000 0.151 0.000 1.354 329 I HN 0.519 nan 8.210 nan 0.000 0.579 330 M N 8.113 127.960 119.600 0.410 0.000 2.188 330 M HA 0.267 4.745 4.480 -0.002 0.000 0.354 330 M C -2.248 174.164 176.300 0.186 0.000 1.342 330 M CA -1.429 54.026 55.300 0.258 0.000 1.117 330 M CB 0.739 33.502 32.600 0.273 0.000 1.670 330 M HN 0.269 nan 8.290 nan 0.000 0.466 331 P HA 0.038 nan 4.420 nan 0.000 0.266 331 P C -0.857 176.375 177.300 -0.113 0.000 1.195 331 P CA 0.164 63.204 63.100 -0.100 0.000 0.768 331 P CB 0.355 31.762 31.700 -0.489 0.000 0.838 332 N N 1.797 120.511 118.700 0.023 0.000 2.214 332 N HA 0.084 4.823 4.740 -0.002 0.000 0.214 332 N C 0.334 175.867 175.510 0.038 0.000 1.132 332 N CA -0.143 52.897 53.050 -0.018 0.000 0.856 332 N CB -0.635 37.868 38.487 0.027 0.000 1.020 332 N HN 0.332 nan 8.380 nan 0.000 0.509 333 I N -3.479 117.070 120.570 -0.034 0.000 3.078 333 I HA 0.461 4.630 4.170 -0.002 0.000 0.318 333 I C -1.523 174.546 176.117 -0.081 0.000 1.016 333 I CA -2.338 58.930 61.300 -0.053 0.000 1.130 333 I CB 0.504 38.390 38.000 -0.191 0.000 1.397 333 I HN -0.326 nan 8.210 nan 0.000 0.570 334 P HA -0.059 nan 4.420 nan 0.000 0.219 334 P C 0.908 178.217 177.300 0.014 0.000 1.150 334 P CA 1.173 64.273 63.100 -0.000 0.000 0.814 334 P CB 0.056 31.768 31.700 0.020 0.000 0.787 335 Q N -1.907 117.855 119.800 -0.064 0.000 2.482 335 Q HA 0.049 4.388 4.340 -0.002 0.000 0.209 335 Q C 1.815 177.994 176.000 0.299 0.000 0.961 335 Q CA 0.633 56.490 55.803 0.090 0.000 0.945 335 Q CB -0.542 28.208 28.738 0.020 0.000 1.012 335 Q HN 0.159 nan 8.270 nan 0.000 0.515 336 M N -0.399 119.255 119.600 0.091 0.000 2.193 336 M HA -0.054 4.425 4.480 -0.002 0.000 0.265 336 M C 1.638 178.031 176.300 0.155 0.000 1.071 336 M CA 1.308 56.634 55.300 0.044 0.000 1.140 336 M CB -0.116 32.420 32.600 -0.107 0.000 1.369 336 M HN 0.116 nan 8.290 nan 0.000 0.423 337 S N 0.817 116.647 115.700 0.217 0.000 2.359 337 S HA -0.215 4.254 4.470 -0.002 0.000 0.223 337 S C 2.131 176.937 174.600 0.343 0.000 1.039 337 S CA 1.536 59.917 58.200 0.302 0.000 1.042 337 S CB -1.284 62.034 63.200 0.196 0.000 0.915 337 S HN 0.627 nan 8.310 nan 0.000 0.439 338 A N 1.937 124.931 122.820 0.290 0.000 1.851 338 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 338 A C 1.976 179.704 177.584 0.241 0.000 1.195 338 A CA 1.923 54.156 52.037 0.328 0.000 0.622 338 A CB -1.199 17.959 19.000 0.263 0.000 0.831 338 A HN 0.526 nan 8.150 nan 0.000 0.444 339 F N -0.661 119.269 119.950 -0.034 0.000 2.192 339 F HA -0.216 4.310 4.527 -0.002 0.000 0.301 339 F C 1.882 177.535 175.800 -0.244 0.000 1.079 339 F CA 1.532 59.377 58.000 -0.258 0.000 1.303 339 F CB -0.598 38.122 39.000 -0.467 0.000 1.024 339 F HN 0.417 nan 8.300 nan 0.000 0.494 340 W N -0.155 121.167 121.300 0.037 0.000 2.353 340 W HA -0.238 4.421 4.660 -0.002 0.000 0.319 340 W C 2.712 179.145 176.519 -0.143 0.000 1.207 340 W CA 1.851 59.142 57.345 -0.089 0.000 1.291 340 W CB -1.293 28.220 29.460 0.088 0.000 1.159 340 W HN 0.324 nan 8.180 nan 0.000 0.478 341 Y N 0.469 120.878 120.300 0.181 0.000 2.224 341 Y HA -0.102 4.447 4.550 -0.002 0.000 0.289 341 Y C 2.172 178.083 175.900 0.018 0.000 1.146 341 Y CA 1.419 59.576 58.100 0.095 0.000 1.182 341 Y CB -1.238 37.274 38.460 0.087 0.000 0.983 341 Y HN -0.090 nan 8.280 nan 0.000 0.524 342 A N 0.761 122.909 122.820 -1.120 0.000 1.908 342 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 342 A C 2.301 179.610 177.584 -0.459 0.000 1.181 342 A CA 2.268 53.752 52.037 -0.921 0.000 0.627 342 A CB -1.285 17.288 19.000 -0.711 0.000 0.818 342 A HN 0.411 nan 8.150 nan 0.000 0.445 343 V N -0.345 119.300 119.914 -0.449 0.000 2.346 343 V HA -0.177 3.941 4.120 -0.002 0.000 0.244 343 V C 2.562 178.601 176.094 -0.091 0.000 1.037 343 V CA 2.055 64.170 62.300 -0.308 0.000 1.029 343 V CB -0.796 30.706 31.823 -0.535 0.000 0.663 343 V HN 0.671 nan 8.190 nan 0.000 0.454 344 R N 0.504 120.997 120.500 -0.011 0.000 2.140 344 R HA -0.216 4.122 4.340 -0.002 0.000 0.250 344 R C 2.202 178.534 176.300 0.054 0.000 1.150 344 R CA 2.632 58.783 56.100 0.086 0.000 0.966 344 R CB -0.876 29.509 30.300 0.143 0.000 0.869 344 R HN 0.568 nan 8.270 nan 0.000 0.445 345 T N 0.176 114.735 114.554 0.009 0.000 2.639 345 T HA -0.077 4.271 4.350 -0.002 0.000 0.261 345 T C 1.843 176.541 174.700 -0.003 0.000 1.053 345 T CA 1.458 63.568 62.100 0.017 0.000 1.158 345 T CB -0.765 68.102 68.868 -0.001 0.000 0.863 345 T HN 0.464 nan 8.240 nan 0.000 0.413 346 A N 1.294 124.088 122.820 -0.044 0.000 1.881 346 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 346 A C 2.607 180.187 177.584 -0.006 0.000 1.215 346 A CA 2.199 54.215 52.037 -0.035 0.000 0.648 346 A CB -1.412 17.550 19.000 -0.063 0.000 0.832 346 A HN 0.337 nan 8.150 nan 0.000 0.455 347 V N 0.293 120.213 119.914 0.010 0.000 2.392 347 V HA -0.266 3.852 4.120 -0.002 0.000 0.249 347 V C 2.383 178.497 176.094 0.033 0.000 1.059 347 V CA 1.903 64.224 62.300 0.035 0.000 1.051 347 V CB -0.706 31.165 31.823 0.080 0.000 0.658 347 V HN 0.540 nan 8.190 nan 0.000 0.455 348 I N 0.066 120.658 120.570 0.036 0.000 2.333 348 I HA -0.068 4.101 4.170 -0.002 0.000 0.246 348 I C 2.264 178.393 176.117 0.020 0.000 1.106 348 I CA 1.058 62.378 61.300 0.033 0.000 1.411 348 I CB -1.647 36.379 38.000 0.044 0.000 1.082 348 I HN 0.322 nan 8.210 nan 0.000 0.420 349 N N 1.764 120.474 118.700 0.017 0.000 2.036 349 N HA -0.155 4.584 4.740 -0.002 0.000 0.195 349 N C 1.940 177.453 175.510 0.004 0.000 1.037 349 N CA 1.940 54.996 53.050 0.010 0.000 0.855 349 N CB -0.388 38.103 38.487 0.007 0.000 1.033 349 N HN 0.367 nan 8.380 nan 0.000 0.423 350 A N 0.526 123.347 122.820 0.002 0.000 1.933 350 A HA 0.043 4.362 4.320 -0.002 0.000 0.218 350 A C 2.205 179.787 177.584 -0.003 0.000 1.175 350 A CA 1.907 53.943 52.037 -0.002 0.000 0.628 350 A CB -0.697 18.300 19.000 -0.005 0.000 0.814 350 A HN 0.340 nan 8.150 nan 0.000 0.444 351 A N -0.235 122.586 122.820 0.002 0.000 2.119 351 A HA 0.126 4.444 4.320 -0.002 0.000 0.216 351 A C 2.159 179.740 177.584 -0.004 0.000 1.152 351 A CA 1.646 53.682 52.037 -0.002 0.000 0.708 351 A CB -0.461 18.539 19.000 0.001 0.000 0.805 351 A HN 0.945 nan 8.150 nan 0.000 0.460 352 S N -2.993 112.707 115.700 -0.001 0.000 2.539 352 S HA 0.419 4.887 4.470 -0.002 0.000 0.221 352 S C 1.467 176.066 174.600 -0.003 0.000 0.987 352 S CA 1.057 59.256 58.200 -0.001 0.000 0.929 352 S CB 0.141 63.343 63.200 0.004 0.000 0.832 352 S HN 1.723 nan 8.310 nan 0.000 0.492 353 G N 2.228 111.026 108.800 -0.004 0.000 2.320 353 G HA2 -0.430 3.528 3.960 -0.002 0.000 0.242 353 G HA3 -0.430 3.528 3.960 -0.002 0.000 0.242 353 G C 0.971 175.870 174.900 -0.002 0.000 1.033 353 G CA 0.553 45.650 45.100 -0.005 0.000 0.620 353 G HN 0.542 nan 8.290 nan 0.000 0.517 354 R N 0.340 120.840 120.500 0.001 0.000 2.227 354 R HA -0.145 4.194 4.340 -0.002 0.000 0.259 354 R C 1.436 177.738 176.300 0.002 0.000 1.139 354 R CA 2.643 58.745 56.100 0.003 0.000 0.969 354 R CB -0.130 30.174 30.300 0.007 0.000 0.903 354 R HN 0.637 nan 8.270 nan 0.000 0.452 355 Q N -2.038 117.763 119.800 0.001 0.000 2.544 355 Q HA 0.252 4.591 4.340 -0.002 0.000 0.291 355 Q C -0.900 175.098 176.000 -0.004 0.000 1.068 355 Q CA -0.434 55.368 55.803 -0.001 0.000 0.785 355 Q CB 2.254 30.991 28.738 -0.002 0.000 1.481 355 Q HN 0.251 nan 8.270 nan 0.000 0.430 356 T N -2.767 111.785 114.554 -0.005 0.000 2.881 356 T HA 0.289 4.637 4.350 -0.002 0.000 0.278 356 T C 1.185 175.880 174.700 -0.008 0.000 0.982 356 T CA -0.596 61.500 62.100 -0.006 0.000 0.989 356 T CB 0.770 69.635 68.868 -0.005 0.000 1.058 356 T HN 0.280 nan 8.240 nan 0.000 0.529 357 V N 1.685 121.593 119.914 -0.009 0.000 2.233 357 V HA -0.158 3.961 4.120 -0.002 0.000 0.247 357 V C 2.574 178.659 176.094 -0.014 0.000 1.050 357 V CA 2.372 64.664 62.300 -0.012 0.000 1.010 357 V CB -0.778 31.039 31.823 -0.011 0.000 0.637 357 V HN 0.934 nan 8.190 nan 0.000 0.444 358 D N 0.458 120.851 120.400 -0.011 0.000 2.133 358 D HA -0.194 4.445 4.640 -0.002 0.000 0.195 358 D C 2.091 178.383 176.300 -0.013 0.000 0.997 358 D CA 1.781 55.774 54.000 -0.012 0.000 0.840 358 D CB -0.330 40.466 40.800 -0.007 0.000 0.947 358 D HN 0.500 nan 8.370 nan 0.000 0.452 359 A N 1.630 124.444 122.820 -0.011 0.000 1.826 359 A HA 0.094 4.413 4.320 -0.002 0.000 0.214 359 A C 2.464 180.039 177.584 -0.016 0.000 1.212 359 A CA 2.163 54.193 52.037 -0.011 0.000 0.605 359 A CB -1.104 17.892 19.000 -0.007 0.000 0.861 359 A HN 0.215 nan 8.150 nan 0.000 0.447 360 A N -0.399 122.412 122.820 -0.015 0.000 1.940 360 A HA -0.209 4.110 4.320 -0.002 0.000 0.221 360 A C 2.120 179.684 177.584 -0.034 0.000 1.190 360 A CA 1.973 53.998 52.037 -0.021 0.000 0.647 360 A CB -0.768 18.222 19.000 -0.016 0.000 0.821 360 A HN 0.507 nan 8.150 nan 0.000 0.457 361 L N -1.708 119.496 121.223 -0.032 0.000 2.418 361 L HA 0.038 4.377 4.340 -0.002 0.000 0.218 361 L C 2.341 179.187 176.870 -0.041 0.000 1.125 361 L CA 0.584 55.400 54.840 -0.039 0.000 0.835 361 L CB -0.170 41.869 42.059 -0.033 0.000 0.953 361 L HN 0.421 nan 8.230 nan 0.000 0.454 362 A N -0.830 121.972 122.820 -0.031 0.000 2.370 362 A HA 0.507 4.826 4.320 -0.002 0.000 0.238 362 A C 1.653 179.221 177.584 -0.026 0.000 1.289 362 A CA 0.770 52.791 52.037 -0.026 0.000 0.885 362 A CB -0.176 18.814 19.000 -0.017 0.000 0.961 362 A HN 0.315 nan 8.150 nan 0.000 0.499 363 A N -0.709 122.089 122.820 -0.036 0.000 2.042 363 A HA 0.549 4.868 4.320 -0.002 0.000 0.204 363 A C 2.258 179.808 177.584 -0.057 0.000 1.712 363 A CA 1.110 53.126 52.037 -0.034 0.000 0.890 363 A CB -1.148 17.836 19.000 -0.027 0.000 1.176 363 A HN 1.011 nan 8.150 nan 0.000 0.573 364 A N -0.248 122.514 122.820 -0.098 0.000 1.909 364 A HA -0.366 3.953 4.320 -0.002 0.000 0.221 364 A C 2.162 179.671 177.584 -0.124 0.000 1.223 364 A CA 2.361 54.299 52.037 -0.165 0.000 0.658 364 A CB -0.990 17.881 19.000 -0.214 0.000 0.831 364 A HN 0.600 nan 8.150 nan 0.000 0.462 365 Q N -1.126 118.619 119.800 -0.091 0.000 2.112 365 Q HA -0.228 4.111 4.340 -0.002 0.000 0.206 365 Q C 2.345 178.329 176.000 -0.028 0.000 0.987 365 Q CA 2.772 58.538 55.803 -0.062 0.000 0.858 365 Q CB -0.322 28.384 28.738 -0.053 0.000 0.905 365 Q HN 0.901 nan 8.270 nan 0.000 0.420 366 T N -1.743 112.799 114.554 -0.021 0.000 2.896 366 T HA -0.039 4.309 4.350 -0.002 0.000 0.263 366 T C 1.524 176.232 174.700 0.014 0.000 1.050 366 T CA 1.130 63.231 62.100 0.003 0.000 1.140 366 T CB -0.147 68.724 68.868 0.004 0.000 0.877 366 T HN 0.126 nan 8.240 nan 0.000 0.457 367 N N 1.885 120.583 118.700 -0.003 0.000 2.188 367 N HA 0.181 4.920 4.740 -0.002 0.000 0.184 367 N C 2.181 177.717 175.510 0.044 0.000 1.018 367 N CA 1.427 54.491 53.050 0.024 0.000 0.858 367 N CB -0.719 37.764 38.487 -0.007 0.000 0.989 367 N HN 0.630 nan 8.380 nan 0.000 0.426 368 A N 0.691 123.503 122.820 -0.014 0.000 1.873 368 A HA 0.069 4.388 4.320 -0.002 0.000 0.215 368 A C 2.320 179.965 177.584 0.101 0.000 1.186 368 A CA 1.825 53.881 52.037 0.033 0.000 0.616 368 A CB -0.971 18.018 19.000 -0.018 0.000 0.823 368 A HN 0.289 nan 8.150 nan 0.000 0.442 369 A N -0.113 122.755 122.820 0.079 0.000 1.908 369 A HA 0.096 4.415 4.320 -0.002 0.000 0.218 369 A C 2.475 180.112 177.584 0.089 0.000 1.181 369 A CA 2.333 54.427 52.037 0.095 0.000 0.627 369 A CB -0.959 18.084 19.000 0.071 0.000 0.818 369 A HN 1.074 nan 8.150 nan 0.000 0.445 370 A N -1.794 121.074 122.820 0.080 0.000 1.970 370 A HA 0.059 4.378 4.320 -0.002 0.000 0.216 370 A C 2.101 179.745 177.584 0.101 0.000 1.170 370 A CA 1.896 53.980 52.037 0.078 0.000 0.645 370 A CB -0.367 18.673 19.000 0.067 0.000 0.816 370 A HN 0.480 nan 8.150 nan 0.000 0.447 371 M N -0.149 119.536 119.600 0.142 0.000 2.254 371 M HA 0.144 4.622 4.480 -0.002 0.000 0.265 371 M C 2.041 178.438 176.300 0.162 0.000 1.066 371 M CA 1.221 56.635 55.300 0.189 0.000 1.123 371 M CB -0.515 32.308 32.600 0.371 0.000 1.388 371 M HN 0.379 nan 8.290 nan 0.000 0.425 372 A N -1.611 121.300 122.820 0.152 0.000 1.840 372 A HA -0.126 4.193 4.320 -0.002 0.000 0.214 372 A C 2.250 179.893 177.584 0.098 0.000 1.198 372 A CA 2.058 54.176 52.037 0.135 0.000 0.608 372 A CB -1.512 17.579 19.000 0.152 0.000 0.839 372 A HN 0.456 nan 8.150 nan 0.000 0.443 373 T N -0.803 113.803 114.554 0.087 0.000 2.929 373 T HA -0.107 4.241 4.350 -0.002 0.000 0.271 373 T C 1.702 176.438 174.700 0.059 0.000 1.085 373 T CA 1.538 63.678 62.100 0.066 0.000 1.125 373 T CB -0.473 68.430 68.868 0.057 0.000 0.874 373 T HN 0.262 nan 8.240 nan 0.000 0.494 374 L N 0.857 122.120 121.223 0.066 0.000 2.044 374 L HA 0.182 4.521 4.340 -0.002 0.000 0.205 374 L C 2.436 179.344 176.870 0.062 0.000 1.075 374 L CA 2.019 56.893 54.840 0.056 0.000 0.747 374 L CB -0.625 41.469 42.059 0.058 0.000 0.903 374 L HN 0.291 nan 8.230 nan 0.000 0.435 375 E N -0.457 119.788 120.200 0.074 0.000 2.077 375 E HA -0.301 4.048 4.350 -0.002 0.000 0.193 375 E C 2.177 178.821 176.600 0.073 0.000 0.989 375 E CA 1.314 57.758 56.400 0.074 0.000 0.800 375 E CB -0.057 29.695 29.700 0.087 0.000 0.746 375 E HN 0.437 nan 8.360 nan 0.000 0.452 376 K N 0.057 120.499 120.400 0.070 0.000 2.211 376 K HA -0.067 4.252 4.320 -0.002 0.000 0.203 376 K C 2.016 178.658 176.600 0.070 0.000 1.050 376 K CA 0.675 57.002 56.287 0.065 0.000 0.945 376 K CB 0.151 32.685 32.500 0.057 0.000 0.732 376 K HN 0.199 nan 8.250 nan 0.000 0.451 377 L N 0.319 121.582 121.223 0.068 0.000 2.298 377 L HA 0.028 4.367 4.340 -0.002 0.000 0.209 377 L C 2.432 179.368 176.870 0.108 0.000 1.084 377 L CA 0.244 55.126 54.840 0.071 0.000 0.816 377 L CB -0.234 41.846 42.059 0.036 0.000 0.967 377 L HN 0.271 nan 8.230 nan 0.000 0.460 378 M N -0.969 118.695 119.600 0.106 0.000 2.236 378 M HA -0.070 4.409 4.480 -0.002 0.000 0.266 378 M C 1.821 178.237 176.300 0.192 0.000 1.070 378 M CA 1.670 57.065 55.300 0.158 0.000 1.137 378 M CB -0.302 32.364 32.600 0.109 0.000 1.378 378 M HN -0.099 nan 8.290 nan 0.000 0.426 379 K N 0.668 121.145 120.400 0.130 0.000 2.361 379 K HA 0.220 4.539 4.320 -0.002 0.000 0.196 379 K C 2.086 178.747 176.600 0.103 0.000 1.039 379 K CA 0.749 57.098 56.287 0.103 0.000 1.001 379 K CB 0.080 32.627 32.500 0.078 0.000 0.795 379 K HN 0.488 nan 8.250 nan 0.000 0.495 380 A N 0.743 123.636 122.820 0.122 0.000 1.930 380 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 380 A C 1.840 179.515 177.584 0.152 0.000 1.176 380 A CA 0.665 52.771 52.037 0.115 0.000 0.632 380 A CB -0.480 18.582 19.000 0.103 0.000 0.819 380 A HN 0.346 nan 8.150 nan 0.000 0.445 381 F N 0.600 120.572 119.950 0.036 0.000 2.234 381 F HA -0.091 4.435 4.527 -0.002 0.000 0.299 381 F C 2.140 177.963 175.800 0.039 0.000 1.087 381 F CA 1.819 59.839 58.000 0.034 0.000 1.340 381 F CB 0.083 39.099 39.000 0.027 0.000 1.031 381 F HN 0.377 nan 8.300 nan 0.000 0.500 382 E N -0.702 119.474 120.200 -0.039 0.000 2.107 382 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 382 E C 2.213 178.765 176.600 -0.078 0.000 0.982 382 E CA 1.043 57.370 56.400 -0.123 0.000 0.809 382 E CB -0.178 29.520 29.700 -0.004 0.000 0.756 382 E HN 0.347 nan 8.360 nan 0.000 0.459 383 S N 0.004 115.715 115.700 0.018 0.000 2.453 383 S HA -0.044 4.425 4.470 -0.002 0.000 0.231 383 S C 1.882 176.556 174.600 0.123 0.000 1.005 383 S CA 0.283 58.552 58.200 0.115 0.000 0.949 383 S CB -0.078 63.202 63.200 0.132 0.000 0.774 383 S HN 0.367 nan 8.310 nan 0.000 0.510 384 L N 0.786 122.015 121.223 0.010 0.000 2.072 384 L HA 0.072 4.411 4.340 -0.002 0.000 0.205 384 L C 2.330 179.159 176.870 -0.068 0.000 1.079 384 L CA 1.340 56.174 54.840 -0.009 0.000 0.752 384 L CB -0.259 41.794 42.059 -0.009 0.000 0.906 384 L HN 0.186 nan 8.230 nan 0.000 0.436 385 K N -1.163 119.108 120.400 -0.215 0.000 2.103 385 K HA -0.116 4.203 4.320 -0.002 0.000 0.204 385 K C 2.294 178.818 176.600 -0.128 0.000 1.052 385 K CA 1.208 57.364 56.287 -0.220 0.000 0.945 385 K CB -0.083 32.196 32.500 -0.369 0.000 0.722 385 K HN 0.264 nan 8.250 nan 0.000 0.443 386 S N 0.574 116.209 115.700 -0.107 0.000 2.348 386 S HA -0.113 4.356 4.470 -0.002 0.000 0.221 386 S C 1.579 176.047 174.600 -0.220 0.000 1.033 386 S CA 1.205 59.306 58.200 -0.165 0.000 1.010 386 S CB -0.181 62.914 63.200 -0.174 0.000 0.891 386 S HN 0.240 nan 8.310 nan 0.000 0.442 387 F N 1.432 121.343 119.950 -0.065 0.000 2.811 387 F HA 0.267 4.793 4.527 -0.002 0.000 0.301 387 F C 2.512 178.284 175.800 -0.048 0.000 1.151 387 F CA 0.196 58.166 58.000 -0.050 0.000 1.412 387 F CB -0.057 38.917 39.000 -0.043 0.000 1.113 387 F HN 0.267 nan 8.300 nan 0.000 0.579 388 Q N 1.016 120.859 119.800 0.071 0.000 2.096 388 Q HA -0.175 4.164 4.340 -0.002 0.000 0.197 388 Q C 2.083 178.080 176.000 -0.005 0.000 0.964 388 Q CA 1.692 57.511 55.803 0.026 0.000 0.838 388 Q CB -0.088 28.645 28.738 -0.008 0.000 0.906 388 Q HN 0.611 nan 8.270 nan 0.000 0.444 389 Q N -1.135 118.640 119.800 -0.041 0.000 2.331 389 Q HA -0.044 4.294 4.340 -0.002 0.000 0.203 389 Q C 1.604 177.567 176.000 -0.062 0.000 0.944 389 Q CA 0.563 56.335 55.803 -0.052 0.000 0.892 389 Q CB -0.119 28.578 28.738 -0.068 0.000 0.983 389 Q HN 0.315 nan 8.270 nan 0.000 0.482 390 Q N 0.064 119.811 119.800 -0.090 0.000 2.436 390 Q HA -0.092 4.246 4.340 -0.002 0.000 0.209 390 Q C 1.917 177.902 176.000 -0.025 0.000 0.965 390 Q CA 1.496 57.237 55.803 -0.103 0.000 0.910 390 Q CB 0.208 28.801 28.738 -0.242 0.000 0.980 390 Q HN 0.707 nan 8.270 nan 0.000 0.491 391 Q N -0.686 119.120 119.800 0.011 0.000 2.247 391 Q HA 0.142 4.481 4.340 -0.002 0.000 0.211 391 Q C 1.407 177.412 176.000 0.009 0.000 0.861 391 Q CA 0.817 56.638 55.803 0.029 0.000 0.949 391 Q CB -0.040 28.733 28.738 0.059 0.000 1.115 391 Q HN 0.503 nan 8.270 nan 0.000 0.507 392 Q N -1.799 117.999 119.800 -0.004 0.000 2.471 392 Q HA 0.262 4.601 4.340 -0.002 0.000 0.241 392 Q C 2.225 178.217 176.000 -0.014 0.000 0.886 392 Q CA 1.577 57.376 55.803 -0.007 0.000 0.953 392 Q CB -0.560 28.173 28.738 -0.009 0.000 1.108 392 Q HN 0.885 nan 8.270 nan 0.000 0.575 393 Q N -0.266 119.520 119.800 -0.023 0.000 1.990 393 Q HA -0.053 4.286 4.340 -0.002 0.000 0.200 393 Q C 2.318 178.305 176.000 -0.022 0.000 0.980 393 Q CA 3.053 58.840 55.803 -0.026 0.000 0.832 393 Q CB -1.225 27.491 28.738 -0.037 0.000 0.897 393 Q HN 1.031 nan 8.270 nan 0.000 0.427 394 Q N -1.235 118.552 119.800 -0.023 0.000 2.354 394 Q HA 0.265 4.604 4.340 -0.002 0.000 0.203 394 Q C 2.086 178.079 176.000 -0.012 0.000 0.933 394 Q CA 1.934 57.726 55.803 -0.019 0.000 0.901 394 Q CB -0.505 28.220 28.738 -0.022 0.000 1.007 394 Q HN 0.966 nan 8.270 nan 0.000 0.495 395 Q N -1.393 118.402 119.800 -0.008 0.000 2.388 395 Q HA 0.197 4.536 4.340 -0.002 0.000 0.204 395 Q C 2.298 178.296 176.000 -0.004 0.000 0.946 395 Q CA 1.822 57.623 55.803 -0.003 0.000 0.880 395 Q CB -0.844 27.896 28.738 0.003 0.000 0.997 395 Q HN 0.905 nan 8.270 nan 0.000 0.552 396 Q N -0.381 119.416 119.800 -0.004 0.000 2.083 396 Q HA 0.005 4.344 4.340 -0.002 0.000 0.198 396 Q C 2.297 178.293 176.000 -0.007 0.000 0.969 396 Q CA 2.691 58.491 55.803 -0.004 0.000 0.838 396 Q CB -1.146 27.590 28.738 -0.004 0.000 0.900 396 Q HN 0.972 nan 8.270 nan 0.000 0.436 397 Q N -0.824 118.970 119.800 -0.009 0.000 2.137 397 Q HA 0.016 4.355 4.340 -0.002 0.000 0.198 397 Q C 2.497 178.492 176.000 -0.010 0.000 0.960 397 Q CA 2.629 58.426 55.803 -0.010 0.000 0.847 397 Q CB -1.423 27.307 28.738 -0.013 0.000 0.915 397 Q HN 1.081 nan 8.270 nan 0.000 0.448 398 Q N -0.511 119.283 119.800 -0.010 0.000 2.207 398 Q HA -0.375 3.964 4.340 -0.002 0.000 0.215 398 Q C 2.351 178.346 176.000 -0.008 0.000 1.006 398 Q CA 3.981 59.778 55.803 -0.010 0.000 0.903 398 Q CB -2.024 26.709 28.738 -0.009 0.000 0.947 398 Q HN 1.288 nan 8.270 nan 0.000 0.414 399 Q N -0.940 118.856 119.800 -0.007 0.000 2.576 399 Q HA 0.292 4.631 4.340 -0.002 0.000 0.218 399 Q C 1.577 177.574 176.000 -0.006 0.000 0.983 399 Q CA 2.193 57.992 55.803 -0.006 0.000 0.920 399 Q CB -1.281 27.454 28.738 -0.005 0.000 0.973 399 Q HN 1.277 nan 8.270 nan 0.000 0.528 400 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 400 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 400 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 400 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 400 Q HN 0.000 nan 8.270 nan 0.000 0.481