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 1ytv_1_A DATA FIRST_RESID 15 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 ASGRQTVDEA LKDAQT 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.571 176.600 -0.049 0.000 0.988 15 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 15 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 16 I N 2.648 123.182 120.570 -0.060 0.000 2.587 16 I HA 0.001 4.171 4.170 -0.001 0.000 0.284 16 I C 0.597 176.687 176.117 -0.044 0.000 1.134 16 I CA 0.355 61.618 61.300 -0.062 0.000 1.410 16 I CB 0.070 38.024 38.000 -0.077 0.000 1.392 16 I HN 0.226 nan 8.210 nan 0.000 0.545 17 E N 6.299 126.477 120.200 -0.037 0.000 2.344 17 E HA 0.074 4.423 4.350 -0.001 0.000 0.270 17 E C -0.170 176.416 176.600 -0.024 0.000 1.021 17 E CA -0.269 56.116 56.400 -0.026 0.000 0.887 17 E CB 0.843 30.530 29.700 -0.020 0.000 0.997 17 E HN 0.503 nan 8.360 nan 0.000 0.429 18 E N 1.230 121.419 120.200 -0.018 0.000 2.338 18 E HA 0.201 4.551 4.350 -0.001 0.000 0.272 18 E C 0.507 177.104 176.600 -0.005 0.000 1.029 18 E CA 0.387 56.781 56.400 -0.011 0.000 0.872 18 E CB 0.548 30.243 29.700 -0.009 0.000 1.015 18 E HN 0.730 nan 8.360 nan 0.000 0.417 19 G N 3.583 112.384 108.800 0.003 0.000 2.179 19 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.220 19 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.220 19 G C -0.178 174.731 174.900 0.014 0.000 0.990 19 G CA 0.218 45.324 45.100 0.010 0.000 0.646 19 G HN 0.502 nan 8.290 nan 0.000 0.517 20 K N -0.865 119.538 120.400 0.005 0.000 2.533 20 K HA 0.774 5.094 4.320 -0.001 0.000 0.272 20 K C -1.011 175.570 176.600 -0.031 0.000 0.985 20 K CA -0.928 55.358 56.287 -0.002 0.000 0.876 20 K CB 2.097 34.591 32.500 -0.011 0.000 1.452 20 K HN 0.060 nan 8.250 nan 0.000 0.439 21 L N 1.695 122.877 121.223 -0.067 0.000 2.356 21 L HA 0.518 4.858 4.340 -0.001 0.000 0.277 21 L C -1.047 175.746 176.870 -0.128 0.000 0.996 21 L CA -1.170 53.589 54.840 -0.135 0.000 0.822 21 L CB 2.052 43.947 42.059 -0.274 0.000 1.256 21 L HN 0.263 nan 8.230 nan 0.000 0.413 22 V N 4.858 124.709 119.914 -0.105 0.000 2.384 22 V HA 0.495 4.614 4.120 -0.001 0.000 0.287 22 V C -0.026 176.034 176.094 -0.056 0.000 1.020 22 V CA -0.311 61.955 62.300 -0.057 0.000 0.850 22 V CB 1.963 33.757 31.823 -0.048 0.000 0.987 22 V HN 0.504 nan 8.190 nan 0.000 0.436 23 I N 3.748 124.344 120.570 0.043 0.000 2.474 23 I HA 0.485 4.654 4.170 -0.001 0.000 0.294 23 I C -1.127 175.228 176.117 0.396 0.000 1.005 23 I CA -0.449 60.940 61.300 0.149 0.000 1.113 23 I CB 2.206 40.276 38.000 0.118 0.000 1.289 23 I HN 0.496 nan 8.210 nan 0.000 0.436 24 W N 7.020 128.392 121.300 0.119 0.000 2.587 24 W HA 0.723 5.382 4.660 -0.001 0.000 0.324 24 W C -0.506 176.130 176.519 0.196 0.000 1.040 24 W CA -0.981 56.425 57.345 0.102 0.000 1.222 24 W CB 1.431 30.930 29.460 0.065 0.000 1.381 24 W HN 0.192 nan 8.180 nan 0.000 0.483 25 I N 3.143 123.888 120.570 0.292 0.000 2.918 25 I HA 0.264 4.433 4.170 -0.001 0.000 0.301 25 I C -0.223 175.973 176.117 0.132 0.000 1.312 25 I CA -0.806 60.622 61.300 0.214 0.000 1.007 25 I CB 1.701 39.684 38.000 -0.028 0.000 1.281 25 I HN 0.242 nan 8.210 nan 0.000 0.440 26 N N 3.452 122.215 118.700 0.105 0.000 2.454 26 N HA 0.034 4.773 4.740 -0.001 0.000 0.254 26 N C 0.911 176.401 175.510 -0.033 0.000 1.228 26 N CA 1.118 54.179 53.050 0.018 0.000 0.900 26 N CB 1.701 40.089 38.487 -0.166 0.000 1.089 26 N HN 0.897 nan 8.380 nan 0.000 0.449 27 G N 1.843 110.613 108.800 -0.051 0.000 2.535 27 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 27 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 27 G C 0.849 175.737 174.900 -0.019 0.000 1.122 27 G CA 0.895 45.927 45.100 -0.114 0.000 0.769 27 G HN 0.796 nan 8.290 nan 0.000 0.549 28 D N -0.322 119.997 120.400 -0.136 0.000 2.333 28 D HA 0.038 4.678 4.640 -0.001 0.000 0.208 28 D C 1.171 177.401 176.300 -0.117 0.000 0.984 28 D CA 0.326 54.221 54.000 -0.175 0.000 0.873 28 D CB 0.195 40.713 40.800 -0.470 0.000 0.935 28 D HN 0.041 nan 8.370 nan 0.000 0.521 29 K N 0.409 120.740 120.400 -0.114 0.000 2.179 29 K HA 0.464 4.784 4.320 -0.001 0.000 0.238 29 K C 1.011 177.574 176.600 -0.062 0.000 1.033 29 K CA -0.444 55.800 56.287 -0.071 0.000 0.926 29 K CB 0.220 32.657 32.500 -0.106 0.000 1.151 29 K HN 0.072 nan 8.250 nan 0.000 0.492 30 G N 1.701 110.451 108.800 -0.083 0.000 3.213 30 G HA2 0.086 4.046 3.960 -0.001 0.000 0.263 30 G HA3 0.086 4.046 3.960 -0.001 0.000 0.263 30 G C 0.786 175.586 174.900 -0.167 0.000 0.829 30 G CA -0.195 44.809 45.100 -0.159 0.000 1.983 30 G HN 0.601 nan 8.290 nan 0.000 0.616 31 Y N -0.564 119.668 120.300 -0.113 0.000 2.352 31 Y HA -0.069 4.480 4.550 -0.001 0.000 0.292 31 Y C 2.015 177.888 175.900 -0.045 0.000 1.136 31 Y CA 1.107 59.149 58.100 -0.096 0.000 1.227 31 Y CB -0.497 37.909 38.460 -0.090 0.000 0.991 31 Y HN 0.384 nan 8.280 nan 0.000 0.545 32 N N 0.508 118.996 118.700 -0.353 0.000 2.216 32 N HA -0.050 4.689 4.740 -0.001 0.000 0.183 32 N C 2.152 177.628 175.510 -0.057 0.000 1.017 32 N CA 0.784 53.748 53.050 -0.143 0.000 0.861 32 N CB -0.371 37.960 38.487 -0.260 0.000 0.986 32 N HN 0.564 nan 8.380 nan 0.000 0.428 33 G N 1.111 109.858 108.800 -0.088 0.000 2.402 33 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 33 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 33 G C 1.427 176.333 174.900 0.011 0.000 1.162 33 G CA 0.255 45.336 45.100 -0.031 0.000 0.777 33 G HN 0.144 nan 8.290 nan 0.000 0.539 34 L N 1.426 122.652 121.223 0.005 0.000 2.083 34 L HA 0.172 4.511 4.340 -0.001 0.000 0.209 34 L C 2.981 179.918 176.870 0.113 0.000 1.083 34 L CA 1.969 56.838 54.840 0.048 0.000 0.752 34 L CB -0.599 41.439 42.059 -0.034 0.000 0.899 34 L HN 0.221 nan 8.230 nan 0.000 0.433 35 A N -0.844 122.031 122.820 0.092 0.000 1.972 35 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 35 A C 2.120 179.767 177.584 0.105 0.000 1.169 35 A CA 1.686 53.783 52.037 0.100 0.000 0.635 35 A CB -0.543 18.522 19.000 0.107 0.000 0.810 35 A HN 0.633 nan 8.150 nan 0.000 0.446 36 E N -0.284 119.970 120.200 0.092 0.000 2.150 36 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 36 E C 1.894 178.577 176.600 0.139 0.000 0.985 36 E CA 1.177 57.633 56.400 0.094 0.000 0.814 36 E CB -0.236 29.502 29.700 0.064 0.000 0.752 36 E HN 0.449 nan 8.360 nan 0.000 0.466 37 V N 0.944 120.960 119.914 0.170 0.000 2.427 37 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 37 V C 2.389 178.717 176.094 0.389 0.000 1.051 37 V CA 1.872 64.319 62.300 0.246 0.000 1.048 37 V CB -0.892 31.051 31.823 0.199 0.000 0.666 37 V HN 0.377 nan 8.190 nan 0.000 0.456 38 G N -0.066 108.942 108.800 0.346 0.000 2.422 38 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 38 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 38 G C 1.658 176.679 174.900 0.201 0.000 1.146 38 G CA 0.759 45.997 45.100 0.231 0.000 0.769 38 G HN 0.479 nan 8.290 nan 0.000 0.547 39 K N 0.169 120.666 120.400 0.161 0.000 2.148 39 K HA -0.027 4.293 4.320 -0.001 0.000 0.204 39 K C 2.388 179.074 176.600 0.143 0.000 1.050 39 K CA 1.171 57.533 56.287 0.125 0.000 0.942 39 K CB -0.078 32.480 32.500 0.096 0.000 0.724 39 K HN 0.312 nan 8.250 nan 0.000 0.446 40 K N 0.538 121.055 120.400 0.195 0.000 2.103 40 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 40 K C 1.957 178.691 176.600 0.223 0.000 1.052 40 K CA 0.911 57.331 56.287 0.222 0.000 0.945 40 K CB -0.126 32.547 32.500 0.289 0.000 0.722 40 K HN -0.013 nan 8.250 nan 0.000 0.443 41 F N 2.377 122.318 119.950 -0.015 0.000 2.102 41 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 41 F C 2.251 177.968 175.800 -0.139 0.000 1.105 41 F CA 2.081 59.878 58.000 -0.337 0.000 1.239 41 F CB -0.241 38.608 39.000 -0.251 0.000 0.991 41 F HN 0.194 nan 8.300 nan 0.000 0.474 42 E N 0.161 120.398 120.200 0.062 0.000 2.110 42 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 42 E C 2.356 178.922 176.600 -0.056 0.000 0.988 42 E CA 1.182 57.571 56.400 -0.019 0.000 0.804 42 E CB -0.261 29.468 29.700 0.048 0.000 0.745 42 E HN 0.270 nan 8.360 nan 0.000 0.458 43 K N 0.411 120.808 120.400 -0.006 0.000 2.097 43 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 43 K C 1.170 177.757 176.600 -0.022 0.000 1.050 43 K CA 1.697 57.986 56.287 0.003 0.000 0.938 43 K CB 0.018 32.543 32.500 0.041 0.000 0.718 43 K HN 0.140 nan 8.250 nan 0.000 0.442 44 D N -0.523 119.855 120.400 -0.037 0.000 2.213 44 D HA -0.075 4.565 4.640 -0.001 0.000 0.205 44 D C 1.718 177.938 176.300 -0.134 0.000 0.961 44 D CA 1.663 55.642 54.000 -0.036 0.000 0.853 44 D CB 0.199 41.053 40.800 0.089 0.000 0.967 44 D HN 0.464 nan 8.370 nan 0.000 0.496 45 T N -4.334 110.041 114.554 -0.297 0.000 2.971 45 T HA 0.366 4.715 4.350 -0.001 0.000 0.252 45 T C 1.663 176.234 174.700 -0.215 0.000 1.022 45 T CA 0.699 62.601 62.100 -0.330 0.000 0.980 45 T CB 0.889 69.350 68.868 -0.678 0.000 1.044 45 T HN 0.145 nan 8.240 nan 0.000 0.501 46 G N 1.774 110.472 108.800 -0.170 0.000 2.159 46 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.256 46 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.256 46 G C -0.039 174.819 174.900 -0.071 0.000 0.977 46 G CA 0.093 45.139 45.100 -0.090 0.000 0.652 46 G HN 0.566 nan 8.290 nan 0.000 0.531 47 I N 1.271 121.779 120.570 -0.103 0.000 2.304 47 I HA 0.286 4.456 4.170 -0.001 0.000 0.291 47 I C 0.855 177.016 176.117 0.074 0.000 1.018 47 I CA -0.995 60.307 61.300 0.005 0.000 1.260 47 I CB 1.203 39.255 38.000 0.087 0.000 1.390 47 I HN 0.162 nan 8.210 nan 0.000 0.475 48 K N 5.445 125.871 120.400 0.044 0.000 2.382 48 K HA 0.333 4.652 4.320 -0.001 0.000 0.275 48 K C -1.040 175.574 176.600 0.023 0.000 1.009 48 K CA -0.136 56.172 56.287 0.036 0.000 0.970 48 K CB 0.797 33.305 32.500 0.014 0.000 0.934 48 K HN 0.392 nan 8.250 nan 0.000 0.479 49 V N 3.675 123.588 119.914 -0.002 0.000 2.483 49 V HA 0.220 4.340 4.120 -0.001 0.000 0.297 49 V C -0.694 175.362 176.094 -0.062 0.000 1.027 49 V CA -0.783 61.457 62.300 -0.100 0.000 0.855 49 V CB 1.902 33.599 31.823 -0.211 0.000 0.995 49 V HN 0.845 nan 8.190 nan 0.000 0.424 50 T N 4.571 119.090 114.554 -0.058 0.000 2.772 50 T HA 0.536 4.885 4.350 -0.001 0.000 0.288 50 T C -0.286 174.421 174.700 0.013 0.000 0.994 50 T CA -0.333 61.763 62.100 -0.008 0.000 0.951 50 T CB 1.473 70.347 68.868 0.009 0.000 0.933 50 T HN 0.330 nan 8.240 nan 0.000 0.447 51 V N 4.503 124.440 119.914 0.039 0.000 2.427 51 V HA 0.479 4.599 4.120 -0.001 0.000 0.286 51 V C 0.090 176.227 176.094 0.072 0.000 1.034 51 V CA -0.667 61.679 62.300 0.076 0.000 0.893 51 V CB 1.385 33.264 31.823 0.094 0.000 0.982 51 V HN 0.853 nan 8.190 nan 0.000 0.452 52 E N 2.624 122.869 120.200 0.076 0.000 2.369 52 E HA 0.595 4.944 4.350 -0.001 0.000 0.270 52 E C -1.359 175.135 176.600 -0.175 0.000 0.909 52 E CA -0.866 55.472 56.400 -0.102 0.000 0.775 52 E CB 2.257 31.898 29.700 -0.098 0.000 1.270 52 E HN 1.000 nan 8.360 nan 0.000 0.445 53 H N -1.261 117.579 119.070 -0.383 0.000 2.380 53 H HA 0.410 4.965 4.556 -0.001 0.000 0.231 53 H C -2.848 172.238 175.328 -0.403 0.000 1.415 53 H CA -2.272 53.537 56.048 -0.398 0.000 1.433 53 H CB -0.231 29.200 29.762 -0.550 0.000 1.544 53 H HN 0.132 nan 8.280 nan 0.000 0.503 54 P HA 0.049 nan 4.420 nan 0.000 0.272 54 P C -0.070 177.034 177.300 -0.327 0.000 1.230 54 P CA -0.202 62.564 63.100 -0.557 0.000 0.788 54 P CB 0.887 32.020 31.700 -0.945 0.000 0.949 55 D N 1.660 121.910 120.400 -0.250 0.000 2.304 55 D HA 0.056 4.695 4.640 -0.001 0.000 0.247 55 D C 0.245 176.456 176.300 -0.149 0.000 1.089 55 D CA -0.104 53.809 54.000 -0.146 0.000 0.910 55 D CB 0.414 41.148 40.800 -0.110 0.000 1.199 55 D HN 0.341 nan 8.370 nan 0.000 0.426 56 K N 0.624 120.967 120.400 -0.095 0.000 3.071 56 K HA -0.227 4.092 4.320 -0.001 0.000 0.262 56 K C 1.287 177.785 176.600 -0.170 0.000 0.977 56 K CA 0.024 56.241 56.287 -0.117 0.000 0.721 56 K CB -1.533 30.912 32.500 -0.091 0.000 1.293 56 K HN 0.382 nan 8.250 nan 0.000 0.475 57 L N -0.394 120.723 121.223 -0.177 0.000 2.191 57 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 57 L C 2.288 179.107 176.870 -0.086 0.000 1.103 57 L CA 1.934 56.693 54.840 -0.135 0.000 0.769 57 L CB -0.449 41.566 42.059 -0.074 0.000 0.908 57 L HN 0.347 nan 8.230 nan 0.000 0.438 58 E N 0.975 120.895 120.200 -0.467 0.000 2.347 58 E HA -0.282 4.067 4.350 -0.001 0.000 0.196 58 E C 1.776 178.261 176.600 -0.192 0.000 1.008 58 E CA 1.551 57.611 56.400 -0.568 0.000 0.852 58 E CB -0.268 28.473 29.700 -1.598 0.000 0.783 58 E HN 0.887 nan 8.360 nan 0.000 0.505 59 E N 0.442 120.541 120.200 -0.169 0.000 2.307 59 E HA -0.041 4.309 4.350 -0.001 0.000 0.195 59 E C 1.880 178.467 176.600 -0.022 0.000 0.975 59 E CA 0.254 56.609 56.400 -0.075 0.000 0.878 59 E CB 0.248 29.893 29.700 -0.092 0.000 0.845 59 E HN 0.016 nan 8.360 nan 0.000 0.488 60 K N 0.200 120.607 120.400 0.012 0.000 2.116 60 K HA -0.069 4.250 4.320 -0.001 0.000 0.203 60 K C 1.663 178.360 176.600 0.162 0.000 1.052 60 K CA 0.795 57.129 56.287 0.079 0.000 0.952 60 K CB -0.518 32.023 32.500 0.067 0.000 0.729 60 K HN 0.113 nan 8.250 nan 0.000 0.446 61 F N 1.985 121.979 119.950 0.074 0.000 2.065 61 F HA -0.108 4.418 4.527 -0.001 0.000 0.298 61 F C -1.195 174.430 175.800 -0.292 0.000 1.112 61 F CA 1.247 59.164 58.000 -0.138 0.000 1.212 61 F CB -1.200 37.586 39.000 -0.356 0.000 0.975 61 F HN 0.098 nan 8.300 nan 0.000 0.476 62 P HA -0.202 nan 4.420 nan 0.000 0.216 62 P C 1.361 178.446 177.300 -0.359 0.000 1.150 62 P CA 2.177 65.012 63.100 -0.443 0.000 0.843 62 P CB -0.163 31.462 31.700 -0.125 0.000 0.787 63 Q N -0.610 119.050 119.800 -0.233 0.000 1.994 63 Q HA -0.099 4.240 4.340 -0.001 0.000 0.198 63 Q C 2.201 178.078 176.000 -0.205 0.000 0.976 63 Q CA 1.873 57.573 55.803 -0.171 0.000 0.828 63 Q CB -0.963 27.718 28.738 -0.096 0.000 0.894 63 Q HN 0.209 nan 8.270 nan 0.000 0.432 64 V N -1.427 118.363 119.914 -0.207 0.000 2.427 64 V HA -0.089 4.030 4.120 -0.001 0.000 0.248 64 V C 2.123 178.015 176.094 -0.337 0.000 1.051 64 V CA 1.692 63.868 62.300 -0.206 0.000 1.048 64 V CB -1.166 30.588 31.823 -0.116 0.000 0.666 64 V HN 0.285 nan 8.190 nan 0.000 0.456 65 A N 0.321 122.790 122.820 -0.584 0.000 2.119 65 A HA 0.330 4.649 4.320 -0.001 0.000 0.217 65 A C 2.388 179.714 177.584 -0.430 0.000 1.153 65 A CA 1.561 53.197 52.037 -0.668 0.000 0.692 65 A CB -0.699 17.489 19.000 -1.353 0.000 0.799 65 A HN 0.873 nan 8.150 nan 0.000 0.458 66 A N -0.627 121.982 122.820 -0.352 0.000 1.873 66 A HA -0.068 4.251 4.320 -0.001 0.000 0.215 66 A C 2.218 179.699 177.584 -0.171 0.000 1.186 66 A CA 2.119 54.018 52.037 -0.230 0.000 0.616 66 A CB -1.144 17.744 19.000 -0.185 0.000 0.823 66 A HN 0.385 nan 8.150 nan 0.000 0.442 67 T N -1.021 113.436 114.554 -0.161 0.000 3.007 67 T HA 0.285 4.634 4.350 -0.001 0.000 0.270 67 T C 1.360 175.988 174.700 -0.120 0.000 1.107 67 T CA 1.491 63.519 62.100 -0.120 0.000 1.118 67 T CB -0.104 68.702 68.868 -0.104 0.000 0.889 67 T HN 1.496 nan 8.240 nan 0.000 0.506 68 G N 1.179 109.886 108.800 -0.155 0.000 2.154 68 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.186 68 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.186 68 G C -0.405 174.408 174.900 -0.145 0.000 1.000 68 G CA -0.100 44.916 45.100 -0.140 0.000 0.664 68 G HN 0.493 nan 8.290 nan 0.000 0.513 69 D N -0.693 119.603 120.400 -0.173 0.000 2.589 69 D HA 0.762 5.401 4.640 -0.001 0.000 0.268 69 D C 1.011 177.167 176.300 -0.240 0.000 1.182 69 D CA 0.845 54.746 54.000 -0.165 0.000 1.087 69 D CB 0.705 41.432 40.800 -0.122 0.000 1.186 69 D HN 1.320 nan 8.370 nan 0.000 0.620 70 G N -0.536 108.120 108.800 -0.239 0.000 2.549 70 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.404 70 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.404 70 G C -2.753 171.869 174.900 -0.464 0.000 1.292 70 G CA -0.749 44.103 45.100 -0.414 0.000 0.935 70 G HN 0.452 nan 8.290 nan 0.000 0.512 71 P HA 0.335 nan 4.420 nan 0.000 0.276 71 P C -0.088 177.022 177.300 -0.316 0.000 1.252 71 P CA -0.175 62.542 63.100 -0.638 0.000 0.802 71 P CB 1.058 32.058 31.700 -1.168 0.000 1.035 72 D N 0.050 120.324 120.400 -0.211 0.000 2.194 72 D HA 0.076 4.715 4.640 -0.001 0.000 0.204 72 D C 0.673 176.908 176.300 -0.108 0.000 0.964 72 D CA 1.354 55.278 54.000 -0.127 0.000 0.846 72 D CB 0.370 41.106 40.800 -0.106 0.000 0.962 72 D HN 0.353 nan 8.370 nan 0.000 0.490 73 I N 0.916 121.414 120.570 -0.120 0.000 2.582 73 I HA 0.352 4.522 4.170 -0.001 0.000 0.292 73 I C -0.765 175.308 176.117 -0.074 0.000 1.066 73 I CA -0.791 60.463 61.300 -0.077 0.000 1.053 73 I CB 3.300 41.313 38.000 0.021 0.000 1.241 73 I HN -0.217 nan 8.210 nan 0.000 0.421 74 I N 5.063 125.532 120.570 -0.169 0.000 2.465 74 I HA 0.495 4.664 4.170 -0.001 0.000 0.291 74 I C -1.584 174.581 176.117 0.080 0.000 1.014 74 I CA -0.456 60.783 61.300 -0.102 0.000 1.093 74 I CB 1.540 39.129 38.000 -0.684 0.000 1.267 74 I HN 0.338 nan 8.210 nan 0.000 0.431 75 F N 7.907 127.999 119.950 0.236 0.000 2.427 75 F HA 0.573 5.099 4.527 -0.001 0.000 0.346 75 F C -0.448 175.620 175.800 0.446 0.000 1.120 75 F CA -0.134 58.053 58.000 0.311 0.000 1.033 75 F CB 1.314 40.435 39.000 0.202 0.000 1.126 75 F HN 0.446 nan 8.300 nan 0.000 0.462 76 W N 1.952 123.488 121.300 0.393 0.000 3.064 76 W HA 0.578 5.238 4.660 -0.001 0.000 0.328 76 W C -1.393 175.266 176.519 0.234 0.000 1.210 76 W CA -1.315 56.203 57.345 0.287 0.000 1.178 76 W CB 1.369 31.003 29.460 0.289 0.000 1.416 76 W HN 0.650 nan 8.180 nan 0.000 0.568 77 A N 2.798 125.488 122.820 -0.216 0.000 2.520 77 A HA 0.027 4.347 4.320 -0.001 0.000 0.235 77 A C 1.428 179.128 177.584 0.193 0.000 1.065 77 A CA 0.992 53.004 52.037 -0.042 0.000 0.764 77 A CB -0.135 18.740 19.000 -0.207 0.000 1.002 77 A HN 0.798 nan 8.150 nan 0.000 0.502 78 H N 1.607 120.651 119.070 -0.045 0.000 2.489 78 H HA -0.164 4.391 4.556 -0.001 0.000 0.295 78 H C 1.082 176.479 175.328 0.114 0.000 1.082 78 H CA 1.492 57.462 56.048 -0.129 0.000 1.295 78 H CB -0.474 29.182 29.762 -0.175 0.000 1.380 78 H HN 0.835 nan 8.280 nan 0.000 0.548 79 D N 1.373 121.481 120.400 -0.487 0.000 2.221 79 D HA -0.192 4.448 4.640 -0.001 0.000 0.204 79 D C 1.778 178.048 176.300 -0.050 0.000 0.982 79 D CA 0.612 54.442 54.000 -0.283 0.000 0.857 79 D CB -0.305 40.391 40.800 -0.174 0.000 0.934 79 D HN 0.294 nan 8.370 nan 0.000 0.475 80 R N -0.710 119.812 120.500 0.036 0.000 2.240 80 R HA 0.066 4.405 4.340 -0.001 0.000 0.203 80 R C 1.975 177.867 176.300 -0.681 0.000 1.011 80 R CA 0.005 55.930 56.100 -0.292 0.000 1.007 80 R CB -0.502 29.559 30.300 -0.399 0.000 0.911 80 R HN 0.249 nan 8.270 nan 0.000 0.468 81 F N 0.432 120.106 119.950 -0.461 0.000 2.234 81 F HA 0.000 4.527 4.527 -0.001 0.000 0.299 81 F C 2.487 178.085 175.800 -0.336 0.000 1.087 81 F CA 1.198 58.997 58.000 -0.336 0.000 1.340 81 F CB -0.927 38.045 39.000 -0.048 0.000 1.031 81 F HN 0.105 nan 8.300 nan 0.000 0.500 82 G N -0.194 108.482 108.800 -0.207 0.000 2.418 82 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 82 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 82 G C 2.094 176.646 174.900 -0.579 0.000 1.158 82 G CA 0.866 45.600 45.100 -0.610 0.000 0.771 82 G HN 0.498 nan 8.290 nan 0.000 0.545 83 G N -0.113 108.485 108.800 -0.337 0.000 2.418 83 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 83 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 83 G C 1.600 176.462 174.900 -0.063 0.000 1.158 83 G CA 0.837 45.821 45.100 -0.192 0.000 0.771 83 G HN 0.555 nan 8.290 nan 0.000 0.545 84 Y N 0.920 121.137 120.300 -0.138 0.000 2.181 84 Y HA -0.095 4.454 4.550 -0.001 0.000 0.288 84 Y C 3.305 179.149 175.900 -0.093 0.000 1.146 84 Y CA 0.341 58.386 58.100 -0.090 0.000 1.164 84 Y CB -0.120 38.284 38.460 -0.093 0.000 0.982 84 Y HN 0.294 nan 8.280 nan 0.000 0.515 85 A N 0.188 123.007 122.820 -0.002 0.000 1.902 85 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 85 A C 2.124 179.711 177.584 0.005 0.000 1.181 85 A CA 1.811 53.833 52.037 -0.025 0.000 0.623 85 A CB -0.878 18.044 19.000 -0.131 0.000 0.818 85 A HN 0.535 nan 8.150 nan 0.000 0.443 86 Q N -0.190 119.564 119.800 -0.076 0.000 2.181 86 Q HA -0.136 4.203 4.340 -0.001 0.000 0.205 86 Q C 1.576 177.607 176.000 0.052 0.000 0.980 86 Q CA 1.723 57.568 55.803 0.069 0.000 0.862 86 Q CB -0.118 28.654 28.738 0.057 0.000 0.905 86 Q HN 0.569 nan 8.270 nan 0.000 0.429 87 S N -0.853 114.863 115.700 0.026 0.000 2.603 87 S HA 0.151 4.620 4.470 -0.001 0.000 0.220 87 S C 0.862 175.462 174.600 0.000 0.000 0.967 87 S CA 0.520 58.726 58.200 0.009 0.000 0.920 87 S CB 0.447 63.644 63.200 -0.005 0.000 0.773 87 S HN 0.698 nan 8.310 nan 0.000 0.529 88 G N 1.550 110.365 108.800 0.025 0.000 2.198 88 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 88 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 88 G C 0.459 175.357 174.900 -0.003 0.000 1.025 88 G CA 0.370 45.483 45.100 0.022 0.000 0.769 88 G HN 0.541 nan 8.290 nan 0.000 0.507 89 L N -1.182 120.039 121.223 -0.003 0.000 2.567 89 L HA 0.395 4.734 4.340 -0.001 0.000 0.225 89 L C 1.199 178.101 176.870 0.052 0.000 1.119 89 L CA 0.270 55.081 54.840 -0.048 0.000 0.871 89 L CB 0.036 41.994 42.059 -0.168 0.000 1.036 89 L HN 0.221 nan 8.230 nan 0.000 0.459 90 L N 0.005 121.280 121.223 0.086 0.000 2.346 90 L HA 0.631 4.970 4.340 -0.001 0.000 0.274 90 L C 0.159 177.079 176.870 0.083 0.000 1.007 90 L CA -0.641 54.262 54.840 0.106 0.000 0.818 90 L CB 1.899 44.046 42.059 0.146 0.000 1.284 90 L HN -0.106 nan 8.230 nan 0.000 0.424 91 A N 2.073 124.938 122.820 0.075 0.000 2.354 91 A HA 0.260 4.579 4.320 -0.001 0.000 0.269 91 A C -0.066 177.558 177.584 0.066 0.000 1.109 91 A CA -0.294 51.779 52.037 0.060 0.000 0.800 91 A CB 0.487 19.518 19.000 0.052 0.000 1.045 91 A HN 0.785 nan 8.150 nan 0.000 0.489 92 E N 1.617 121.847 120.200 0.051 0.000 2.338 92 E HA 0.388 4.737 4.350 -0.001 0.000 0.272 92 E C -0.481 176.126 176.600 0.012 0.000 1.029 92 E CA -0.345 56.080 56.400 0.040 0.000 0.872 92 E CB 0.407 30.127 29.700 0.034 0.000 1.015 92 E HN 0.583 nan 8.360 nan 0.000 0.417 93 I N 1.404 121.957 120.570 -0.028 0.000 2.460 93 I HA 0.462 4.631 4.170 -0.001 0.000 0.298 93 I C -0.265 175.784 176.117 -0.114 0.000 0.989 93 I CA -0.645 60.602 61.300 -0.088 0.000 1.173 93 I CB 2.029 39.868 38.000 -0.269 0.000 1.338 93 I HN 0.418 nan 8.210 nan 0.000 0.456 94 T N 2.221 116.718 114.554 -0.094 0.000 3.542 94 T HA 0.451 4.800 4.350 -0.001 0.000 0.276 94 T C -2.104 172.538 174.700 -0.097 0.000 1.412 94 T CA -1.065 60.973 62.100 -0.103 0.000 1.664 94 T CB -0.137 68.696 68.868 -0.059 0.000 0.863 94 T HN 0.641 nan 8.240 nan 0.000 0.661 95 P HA 0.269 nan 4.420 nan 0.000 0.272 95 P C -0.234 177.038 177.300 -0.047 0.000 1.223 95 P CA -0.172 62.886 63.100 -0.070 0.000 0.784 95 P CB 0.705 32.396 31.700 -0.014 0.000 0.923 96 D N 0.361 120.773 120.400 0.021 0.000 2.361 96 D HA 0.007 4.646 4.640 -0.001 0.000 0.239 96 D C 0.987 177.297 176.300 0.017 0.000 1.200 96 D CA -0.320 53.690 54.000 0.017 0.000 0.915 96 D CB 0.611 41.437 40.800 0.043 0.000 1.170 96 D HN 0.228 nan 8.370 nan 0.000 0.444 97 K N 0.454 120.843 120.400 -0.019 0.000 2.147 97 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 97 K C 2.017 178.619 176.600 0.002 0.000 1.049 97 K CA 1.231 57.493 56.287 -0.042 0.000 0.936 97 K CB -0.295 32.181 32.500 -0.041 0.000 0.722 97 K HN 0.550 nan 8.250 nan 0.000 0.446 98 A N 1.270 124.115 122.820 0.041 0.000 1.877 98 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 98 A C 1.993 179.625 177.584 0.080 0.000 1.186 98 A CA 1.213 53.282 52.037 0.052 0.000 0.620 98 A CB -0.700 18.337 19.000 0.062 0.000 0.822 98 A HN 0.350 nan 8.150 nan 0.000 0.443 99 F N 0.792 120.760 119.950 0.031 0.000 2.134 99 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 99 F C 2.494 178.387 175.800 0.154 0.000 1.097 99 F CA 2.197 60.252 58.000 0.090 0.000 1.264 99 F CB -0.363 38.708 39.000 0.119 0.000 1.001 99 F HN 0.320 nan 8.300 nan 0.000 0.479 100 Q N -0.567 119.324 119.800 0.152 0.000 2.181 100 Q HA -0.268 4.072 4.340 -0.001 0.000 0.205 100 Q C 1.593 177.696 176.000 0.172 0.000 0.980 100 Q CA 1.715 57.559 55.803 0.068 0.000 0.862 100 Q CB -0.434 28.049 28.738 -0.425 0.000 0.905 100 Q HN 0.431 nan 8.270 nan 0.000 0.429 101 D N 0.470 120.886 120.400 0.025 0.000 2.350 101 D HA -0.090 4.549 4.640 -0.001 0.000 0.216 101 D C 1.092 177.355 176.300 -0.062 0.000 0.968 101 D CA 0.786 54.791 54.000 0.007 0.000 0.894 101 D CB 0.196 40.990 40.800 -0.009 0.000 0.909 101 D HN 0.081 nan 8.370 nan 0.000 0.520 102 K N -0.757 119.549 120.400 -0.157 0.000 2.418 102 K HA 0.108 4.427 4.320 -0.001 0.000 0.195 102 K C 0.271 176.698 176.600 -0.288 0.000 1.035 102 K CA 0.338 56.472 56.287 -0.255 0.000 1.003 102 K CB 0.643 32.903 32.500 -0.400 0.000 0.793 102 K HN 0.226 nan 8.250 nan 0.000 0.494 103 L N 0.362 121.467 121.223 -0.196 0.000 2.333 103 L HA 0.353 4.693 4.340 -0.001 0.000 0.269 103 L C -0.373 176.349 176.870 -0.246 0.000 1.010 103 L CA -1.423 53.227 54.840 -0.317 0.000 0.818 103 L CB 0.739 42.534 42.059 -0.440 0.000 1.306 103 L HN -0.096 nan 8.230 nan 0.000 0.430 104 Y N 1.441 121.646 120.300 -0.157 0.000 2.620 104 Y HA 0.024 4.573 4.550 -0.001 0.000 0.330 104 Y C -1.416 174.435 175.900 -0.081 0.000 1.186 104 Y CA -1.212 56.849 58.100 -0.065 0.000 1.467 104 Y CB -0.070 38.374 38.460 -0.028 0.000 1.262 104 Y HN 0.425 nan 8.280 nan 0.000 0.550 105 P HA -0.271 nan 4.420 nan 0.000 0.216 105 P C 1.453 178.894 177.300 0.235 0.000 1.154 105 P CA 1.855 65.134 63.100 0.299 0.000 0.865 105 P CB -0.147 31.711 31.700 0.263 0.000 0.789 106 F N -0.245 119.784 119.950 0.132 0.000 2.365 106 F HA -0.108 4.418 4.527 -0.001 0.000 0.300 106 F C 1.824 177.632 175.800 0.014 0.000 1.090 106 F CA 1.559 59.597 58.000 0.064 0.000 1.408 106 F CB -2.290 36.723 39.000 0.021 0.000 1.060 106 F HN -0.090 nan 8.300 nan 0.000 0.534 107 T N -3.410 110.591 114.554 -0.921 0.000 2.904 107 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 107 T C 1.603 176.040 174.700 -0.439 0.000 1.059 107 T CA 1.103 62.717 62.100 -0.809 0.000 1.137 107 T CB -1.178 67.167 68.868 -0.871 0.000 0.879 107 T HN 0.575 nan 8.240 nan 0.000 0.467 108 W N 1.987 123.178 121.300 -0.181 0.000 2.418 108 W HA 0.064 4.724 4.660 -0.001 0.000 0.292 108 W C 2.142 178.624 176.519 -0.061 0.000 1.213 108 W CA 0.256 57.544 57.345 -0.095 0.000 1.283 108 W CB -0.063 29.367 29.460 -0.049 0.000 1.119 108 W HN 0.200 nan 8.180 nan 0.000 0.542 109 D N 0.175 120.686 120.400 0.185 0.000 2.144 109 D HA -0.163 4.476 4.640 -0.001 0.000 0.199 109 D C 2.182 178.538 176.300 0.094 0.000 0.984 109 D CA 1.680 55.767 54.000 0.145 0.000 0.834 109 D CB -0.787 40.100 40.800 0.146 0.000 0.955 109 D HN 0.136 nan 8.370 nan 0.000 0.465 110 A N 0.669 123.475 122.820 -0.022 0.000 2.019 110 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 110 A C 2.041 179.604 177.584 -0.036 0.000 1.164 110 A CA 1.465 53.405 52.037 -0.161 0.000 0.644 110 A CB -0.263 18.404 19.000 -0.554 0.000 0.805 110 A HN 0.248 nan 8.150 nan 0.000 0.449 111 V N -3.493 116.426 119.914 0.008 0.000 3.121 111 V HA 0.401 4.520 4.120 -0.001 0.000 0.344 111 V C 0.386 176.577 176.094 0.162 0.000 1.390 111 V CA -0.386 61.949 62.300 0.058 0.000 1.177 111 V CB -0.728 31.082 31.823 -0.021 0.000 1.163 111 V HN 0.379 nan 8.190 nan 0.000 0.484 112 R N 0.888 121.498 120.500 0.183 0.000 2.255 112 R HA 0.504 4.843 4.340 -0.001 0.000 0.326 112 R C -1.812 174.638 176.300 0.250 0.000 0.986 112 R CA -0.696 55.516 56.100 0.186 0.000 0.847 112 R CB 1.270 31.656 30.300 0.145 0.000 1.111 112 R HN 0.499 nan 8.270 nan 0.000 0.452 113 Y N 4.501 124.861 120.300 0.100 0.000 2.346 113 Y HA 0.199 4.748 4.550 -0.001 0.000 0.332 113 Y C -0.309 175.636 175.900 0.075 0.000 0.985 113 Y CA -0.771 57.389 58.100 0.100 0.000 1.112 113 Y CB 1.158 39.686 38.460 0.113 0.000 1.170 113 Y HN 0.929 nan 8.280 nan 0.000 0.447 114 N N 4.181 122.640 118.700 -0.401 0.000 2.735 114 N HA -0.249 4.490 4.740 -0.001 0.000 0.248 114 N C 0.824 176.281 175.510 -0.089 0.000 1.083 114 N CA 0.717 53.592 53.050 -0.292 0.000 0.703 114 N CB -0.929 37.364 38.487 -0.324 0.000 1.005 114 N HN 1.261 nan 8.380 nan 0.000 0.550 115 G N -0.725 108.053 108.800 -0.037 0.000 2.179 115 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.260 115 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.260 115 G C -0.069 174.840 174.900 0.015 0.000 0.977 115 G CA 0.967 46.064 45.100 -0.005 0.000 0.641 115 G HN 0.459 nan 8.290 nan 0.000 0.533 116 K N -0.165 120.262 120.400 0.046 0.000 2.259 116 K HA 0.675 4.995 4.320 -0.001 0.000 0.252 116 K C 0.181 176.833 176.600 0.087 0.000 0.936 116 K CA -0.947 55.373 56.287 0.055 0.000 0.810 116 K CB 1.954 34.495 32.500 0.069 0.000 1.143 116 K HN 0.108 nan 8.250 nan 0.000 0.427 117 L N 4.301 125.550 121.223 0.043 0.000 2.367 117 L HA 0.256 4.595 4.340 -0.001 0.000 0.275 117 L C 1.138 178.055 176.870 0.078 0.000 1.129 117 L CA 0.012 54.889 54.840 0.062 0.000 0.839 117 L CB 0.312 42.357 42.059 -0.023 0.000 1.133 117 L HN 0.724 nan 8.230 nan 0.000 0.453 118 I N -0.004 120.644 120.570 0.131 0.000 4.081 118 I HA 0.657 4.827 4.170 -0.001 0.000 0.333 118 I C 0.266 176.500 176.117 0.195 0.000 1.413 118 I CA -0.187 61.213 61.300 0.167 0.000 1.110 118 I CB 0.540 38.682 38.000 0.237 0.000 1.082 118 I HN 0.543 nan 8.210 nan 0.000 0.402 119 A N 0.213 123.087 122.820 0.090 0.000 2.522 119 A HA 0.633 4.953 4.320 -0.001 0.000 0.291 119 A C -2.194 175.367 177.584 -0.039 0.000 1.039 119 A CA -0.471 51.602 52.037 0.060 0.000 0.643 119 A CB 0.453 19.450 19.000 -0.004 0.000 1.310 119 A HN 0.178 nan 8.150 nan 0.000 0.436 120 Y N 1.283 121.588 120.300 0.008 0.000 2.335 120 Y HA 0.487 5.036 4.550 -0.001 0.000 0.339 120 Y C -1.976 173.787 175.900 -0.229 0.000 0.987 120 Y CA -1.832 56.249 58.100 -0.030 0.000 1.140 120 Y CB 1.480 39.957 38.460 0.029 0.000 1.173 120 Y HN 0.428 nan 8.280 nan 0.000 0.486 121 P HA 0.114 nan 4.420 nan 0.000 0.275 121 P C -0.054 177.132 177.300 -0.191 0.000 1.227 121 P CA 0.116 63.016 63.100 -0.333 0.000 0.781 121 P CB 1.813 33.167 31.700 -0.577 0.000 0.906 122 I N 0.607 121.121 120.570 -0.092 0.000 3.570 122 I HA 0.325 4.494 4.170 -0.001 0.000 0.270 122 I C 1.038 177.170 176.117 0.025 0.000 1.162 122 I CA 0.233 61.542 61.300 0.015 0.000 1.413 122 I CB -0.694 37.395 38.000 0.148 0.000 1.437 122 I HN 0.340 nan 8.210 nan 0.000 0.457 123 A N 0.740 123.575 122.820 0.026 0.000 2.606 123 A HA 0.691 5.010 4.320 -0.001 0.000 0.293 123 A C -1.266 176.350 177.584 0.053 0.000 1.082 123 A CA -0.361 51.710 52.037 0.056 0.000 0.685 123 A CB 1.793 20.848 19.000 0.092 0.000 1.284 123 A HN -0.147 nan 8.150 nan 0.000 0.408 124 V N 1.925 121.893 119.914 0.089 0.000 2.350 124 V HA 0.370 4.490 4.120 -0.001 0.000 0.276 124 V C -0.228 175.952 176.094 0.142 0.000 1.028 124 V CA -0.267 62.113 62.300 0.132 0.000 0.860 124 V CB 0.851 32.795 31.823 0.202 0.000 0.990 124 V HN 0.875 nan 8.190 nan 0.000 0.453 125 E N 3.543 123.849 120.200 0.176 0.000 2.179 125 E HA 0.806 5.156 4.350 -0.001 0.000 0.275 125 E C -0.387 176.352 176.600 0.232 0.000 0.945 125 E CA -0.591 55.934 56.400 0.208 0.000 0.792 125 E CB 2.263 32.153 29.700 0.317 0.000 1.125 125 E HN 0.791 nan 8.360 nan 0.000 0.397 126 A N 3.259 126.172 122.820 0.156 0.000 2.520 126 A HA 0.490 4.810 4.320 -0.001 0.000 0.298 126 A C -0.934 176.677 177.584 0.047 0.000 1.051 126 A CA -0.738 51.378 52.037 0.132 0.000 0.690 126 A CB 0.879 19.942 19.000 0.106 0.000 1.281 126 A HN 0.567 nan 8.150 nan 0.000 0.402 127 L N 1.491 122.714 121.223 0.000 0.000 2.417 127 L HA 0.508 4.847 4.340 -0.001 0.000 0.268 127 L C 0.536 177.401 176.870 -0.009 0.000 1.158 127 L CA 0.034 54.846 54.840 -0.047 0.000 0.819 127 L CB 1.375 43.361 42.059 -0.122 0.000 1.112 127 L HN 0.743 nan 8.230 nan 0.000 0.458 128 S N 1.964 117.668 115.700 0.007 0.000 2.667 128 S HA 0.503 4.972 4.470 -0.001 0.000 0.292 128 S C -1.119 173.480 174.600 -0.001 0.000 1.126 128 S CA -0.635 57.583 58.200 0.029 0.000 0.881 128 S CB 2.068 65.329 63.200 0.101 0.000 1.132 128 S HN 0.381 nan 8.310 nan 0.000 0.492 129 L N 2.748 123.961 121.223 -0.018 0.000 2.290 129 L HA 0.557 4.897 4.340 -0.001 0.000 0.284 129 L C -1.347 175.539 176.870 0.027 0.000 1.078 129 L CA -0.102 54.707 54.840 -0.052 0.000 0.815 129 L CB -0.056 41.938 42.059 -0.109 0.000 1.162 129 L HN 0.640 nan 8.230 nan 0.000 0.435 130 I N 6.825 127.375 120.570 -0.034 0.000 2.378 130 I HA 0.319 4.488 4.170 -0.001 0.000 0.291 130 I C -0.926 175.200 176.117 0.015 0.000 0.992 130 I CA -0.758 60.506 61.300 -0.060 0.000 1.154 130 I CB 1.592 39.391 38.000 -0.335 0.000 1.315 130 I HN 0.550 nan 8.210 nan 0.000 0.448 131 Y N 4.403 124.743 120.300 0.067 0.000 2.576 131 Y HA 0.537 5.086 4.550 -0.001 0.000 0.346 131 Y C -0.766 175.387 175.900 0.421 0.000 1.018 131 Y CA -1.668 56.583 58.100 0.252 0.000 1.050 131 Y CB 0.865 39.385 38.460 0.100 0.000 1.280 131 Y HN 0.442 nan 8.280 nan 0.000 0.474 132 N N 2.521 121.451 118.700 0.384 0.000 2.420 132 N HA 0.152 4.891 4.740 -0.001 0.000 0.249 132 N C 0.046 175.588 175.510 0.053 0.000 1.033 132 N CA -0.166 52.934 53.050 0.083 0.000 0.944 132 N CB 1.022 39.444 38.487 -0.109 0.000 1.113 132 N HN 0.884 nan 8.380 nan 0.000 0.502 133 K N 1.706 122.058 120.400 -0.081 0.000 2.280 133 K HA -0.063 4.256 4.320 -0.001 0.000 0.202 133 K C 0.201 176.817 176.600 0.027 0.000 1.047 133 K CA 0.859 57.144 56.287 -0.004 0.000 0.942 133 K CB 0.418 32.864 32.500 -0.091 0.000 0.739 133 K HN 0.522 nan 8.250 nan 0.000 0.457 134 D N 0.336 120.732 120.400 -0.006 0.000 2.348 134 D HA 0.017 4.657 4.640 -0.001 0.000 0.211 134 D C 1.536 177.838 176.300 0.002 0.000 0.998 134 D CA 0.716 54.710 54.000 -0.010 0.000 0.873 134 D CB 0.418 41.198 40.800 -0.033 0.000 0.925 134 D HN 0.182 nan 8.370 nan 0.000 0.524 135 L N -0.608 120.626 121.223 0.019 0.000 2.537 135 L HA 0.196 4.535 4.340 -0.001 0.000 0.224 135 L C 0.040 176.945 176.870 0.057 0.000 1.065 135 L CA 0.150 55.005 54.840 0.025 0.000 0.860 135 L CB 1.092 43.158 42.059 0.012 0.000 1.086 135 L HN -0.109 nan 8.230 nan 0.000 0.482 136 L N 0.799 122.086 121.223 0.107 0.000 2.595 136 L HA 0.352 4.691 4.340 -0.001 0.000 0.259 136 L C -1.999 174.980 176.870 0.181 0.000 1.033 136 L CA -1.109 53.802 54.840 0.118 0.000 0.901 136 L CB 1.371 43.503 42.059 0.122 0.000 1.151 136 L HN -0.292 nan 8.230 nan 0.000 0.453 137 P HA -0.078 nan 4.420 nan 0.000 0.218 137 P C -0.395 176.966 177.300 0.102 0.000 1.149 137 P CA 0.991 64.168 63.100 0.128 0.000 0.817 137 P CB 0.286 32.020 31.700 0.058 0.000 0.785 138 N N 1.034 119.735 118.700 0.001 0.000 2.569 138 N HA 0.244 4.983 4.740 -0.001 0.000 0.254 138 N C -2.496 172.897 175.510 -0.195 0.000 1.004 138 N CA -1.403 51.587 53.050 -0.099 0.000 0.904 138 N CB 1.517 39.965 38.487 -0.066 0.000 1.165 138 N HN 0.205 nan 8.380 nan 0.000 0.513 139 P HA 0.256 nan 4.420 nan 0.000 0.271 139 P C -2.598 174.530 177.300 -0.286 0.000 1.218 139 P CA -0.849 61.980 63.100 -0.452 0.000 0.780 139 P CB 0.037 31.200 31.700 -0.895 0.000 0.901 140 P HA 0.150 nan 4.420 nan 0.000 0.268 140 P C 0.631 177.815 177.300 -0.193 0.000 1.205 140 P CA 0.124 63.120 63.100 -0.173 0.000 0.771 140 P CB 0.428 32.034 31.700 -0.157 0.000 0.858 141 K N -0.003 120.311 120.400 -0.142 0.000 2.356 141 K HA 0.075 4.395 4.320 -0.001 0.000 0.195 141 K C 0.805 177.338 176.600 -0.111 0.000 1.037 141 K CA 0.651 56.861 56.287 -0.128 0.000 1.014 141 K CB 0.170 32.614 32.500 -0.093 0.000 0.815 141 K HN 0.608 nan 8.250 nan 0.000 0.507 142 T N -4.047 110.450 114.554 -0.096 0.000 2.907 142 T HA 0.206 4.555 4.350 -0.001 0.000 0.292 142 T C 0.099 174.783 174.700 -0.026 0.000 1.043 142 T CA -0.930 61.149 62.100 -0.034 0.000 1.003 142 T CB 1.049 69.917 68.868 0.001 0.000 1.084 142 T HN 0.150 nan 8.240 nan 0.000 0.483 143 W N 0.635 121.915 121.300 -0.034 0.000 2.402 143 W HA 0.116 4.775 4.660 -0.001 0.000 0.286 143 W C 2.093 178.654 176.519 0.070 0.000 1.221 143 W CA 0.719 58.060 57.345 -0.007 0.000 1.257 143 W CB -0.225 29.135 29.460 -0.167 0.000 1.120 143 W HN 0.803 nan 8.180 nan 0.000 0.551 144 E N 0.189 120.499 120.200 0.183 0.000 2.331 144 E HA -0.198 4.151 4.350 -0.001 0.000 0.199 144 E C 1.485 178.222 176.600 0.229 0.000 1.008 144 E CA 1.291 57.828 56.400 0.228 0.000 0.843 144 E CB -0.272 29.479 29.700 0.085 0.000 0.761 144 E HN 0.387 nan 8.360 nan 0.000 0.507 145 E N -0.363 119.919 120.200 0.137 0.000 2.385 145 E HA 0.025 4.374 4.350 -0.001 0.000 0.194 145 E C 1.682 178.314 176.600 0.053 0.000 1.013 145 E CA 0.042 56.482 56.400 0.066 0.000 0.866 145 E CB 0.107 29.810 29.700 0.005 0.000 0.832 145 E HN 0.295 nan 8.360 nan 0.000 0.500 146 I N 2.235 122.869 120.570 0.106 0.000 2.226 146 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 146 I C -0.622 175.448 176.117 -0.078 0.000 1.100 146 I CA 0.985 62.314 61.300 0.048 0.000 1.374 146 I CB -1.293 36.795 38.000 0.147 0.000 1.057 146 I HN 0.115 nan 8.210 nan 0.000 0.413 147 P HA -0.196 nan 4.420 nan 0.000 0.215 147 P C 1.440 178.546 177.300 -0.324 0.000 1.153 147 P CA 2.123 64.909 63.100 -0.523 0.000 0.853 147 P CB 0.003 31.552 31.700 -0.253 0.000 0.788 148 A N -0.315 122.447 122.820 -0.096 0.000 1.930 148 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 148 A C 2.251 179.819 177.584 -0.027 0.000 1.175 148 A CA 1.317 53.336 52.037 -0.029 0.000 0.627 148 A CB -1.593 17.410 19.000 0.005 0.000 0.815 148 A HN 0.167 nan 8.150 nan 0.000 0.443 149 L N 0.146 121.347 121.223 -0.038 0.000 2.093 149 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 149 L C 1.858 178.722 176.870 -0.009 0.000 1.085 149 L CA 2.591 57.420 54.840 -0.019 0.000 0.755 149 L CB -0.530 41.517 42.059 -0.021 0.000 0.904 149 L HN 0.484 nan 8.230 nan 0.000 0.435 150 D N -0.752 119.624 120.400 -0.041 0.000 2.117 150 D HA -0.245 4.394 4.640 -0.001 0.000 0.198 150 D C 2.259 178.608 176.300 0.083 0.000 0.982 150 D CA 1.334 55.348 54.000 0.025 0.000 0.828 150 D CB -0.018 40.797 40.800 0.026 0.000 0.967 150 D HN 0.311 nan 8.370 nan 0.000 0.464 151 K N 0.502 120.951 120.400 0.082 0.000 2.009 151 K HA -0.251 4.069 4.320 -0.001 0.000 0.210 151 K C 2.121 178.760 176.600 0.065 0.000 1.049 151 K CA 1.637 57.993 56.287 0.115 0.000 0.929 151 K CB -0.193 32.373 32.500 0.110 0.000 0.714 151 K HN 0.189 nan 8.250 nan 0.000 0.440 152 E N 0.530 120.755 120.200 0.041 0.000 2.058 152 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 152 E C 2.114 178.732 176.600 0.030 0.000 0.997 152 E CA 1.428 57.846 56.400 0.030 0.000 0.801 152 E CB -0.097 29.615 29.700 0.019 0.000 0.746 152 E HN 0.378 nan 8.360 nan 0.000 0.450 153 L N 0.509 121.752 121.223 0.034 0.000 2.093 153 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 153 L C 2.684 179.576 176.870 0.037 0.000 1.085 153 L CA 0.784 55.644 54.840 0.033 0.000 0.755 153 L CB -0.339 41.742 42.059 0.038 0.000 0.904 153 L HN 0.026 nan 8.230 nan 0.000 0.435 154 K N 0.458 120.888 120.400 0.050 0.000 2.103 154 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 154 K C 2.080 178.699 176.600 0.032 0.000 1.048 154 K CA 1.460 57.776 56.287 0.047 0.000 0.930 154 K CB -0.416 32.122 32.500 0.065 0.000 0.716 154 K HN 0.276 nan 8.250 nan 0.000 0.444 155 A N 1.279 124.118 122.820 0.031 0.000 2.172 155 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 155 A C 1.498 179.092 177.584 0.017 0.000 1.154 155 A CA 1.206 53.257 52.037 0.022 0.000 0.701 155 A CB -0.141 18.873 19.000 0.022 0.000 0.789 155 A HN 0.254 nan 8.150 nan 0.000 0.465 156 K N -1.542 118.868 120.400 0.017 0.000 2.373 156 K HA 0.310 4.630 4.320 -0.001 0.000 0.202 156 K C 0.821 177.426 176.600 0.010 0.000 1.025 156 K CA 0.357 56.651 56.287 0.012 0.000 1.115 156 K CB 0.367 32.874 32.500 0.011 0.000 0.858 156 K HN 0.521 nan 8.250 nan 0.000 0.525 157 G N 2.188 110.995 108.800 0.013 0.000 2.143 157 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 157 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 157 G C -0.250 174.657 174.900 0.011 0.000 0.991 157 G CA 0.345 45.451 45.100 0.010 0.000 0.689 157 G HN 0.266 nan 8.290 nan 0.000 0.522 158 K N -0.440 119.971 120.400 0.018 0.000 2.433 158 K HA 0.732 5.051 4.320 -0.001 0.000 0.252 158 K C -0.012 176.611 176.600 0.039 0.000 1.015 158 K CA -0.227 56.072 56.287 0.021 0.000 0.860 158 K CB 1.971 34.478 32.500 0.013 0.000 1.359 158 K HN 0.417 nan 8.250 nan 0.000 0.452 159 S N -0.808 114.921 115.700 0.049 0.000 2.664 159 S HA 0.572 5.041 4.470 -0.001 0.000 0.304 159 S C 0.578 175.226 174.600 0.079 0.000 1.099 159 S CA -0.541 57.701 58.200 0.071 0.000 1.003 159 S CB 1.774 65.020 63.200 0.076 0.000 1.092 159 S HN 0.686 nan 8.310 nan 0.000 0.525 160 A N 0.440 123.311 122.820 0.086 0.000 1.878 160 A HA 0.471 4.791 4.320 -0.001 0.000 0.213 160 A C 0.514 178.161 177.584 0.104 0.000 1.192 160 A CA 0.867 52.950 52.037 0.077 0.000 0.619 160 A CB -0.597 18.431 19.000 0.046 0.000 0.837 160 A HN 1.059 nan 8.150 nan 0.000 0.446 161 L N -1.680 119.623 121.223 0.132 0.000 2.482 161 L HA 0.768 5.107 4.340 -0.001 0.000 0.263 161 L C -1.143 175.863 176.870 0.227 0.000 0.957 161 L CA -0.199 54.747 54.840 0.177 0.000 0.836 161 L CB 1.934 44.090 42.059 0.162 0.000 1.324 161 L HN 0.302 nan 8.230 nan 0.000 0.406 162 M N 5.324 125.072 119.600 0.247 0.000 2.271 162 M HA 0.637 5.116 4.480 -0.001 0.000 0.285 162 M C -1.762 174.699 176.300 0.267 0.000 1.059 162 M CA -0.440 54.979 55.300 0.197 0.000 0.940 162 M CB 1.836 34.499 32.600 0.105 0.000 1.636 162 M HN 0.652 nan 8.290 nan 0.000 0.460 163 F N 0.995 120.948 119.950 0.005 0.000 2.711 163 F HA 0.587 5.113 4.527 -0.001 0.000 0.313 163 F C -0.835 174.891 175.800 -0.124 0.000 1.141 163 F CA -1.381 56.578 58.000 -0.068 0.000 0.941 163 F CB 0.733 39.757 39.000 0.040 0.000 1.349 163 F HN 0.442 nan 8.300 nan 0.000 0.464 164 N N 1.636 120.190 118.700 -0.245 0.000 2.416 164 N HA 0.146 4.886 4.740 -0.001 0.000 0.271 164 N C 0.167 175.559 175.510 -0.197 0.000 1.245 164 N CA 0.121 52.968 53.050 -0.338 0.000 0.940 164 N CB 0.367 38.487 38.487 -0.611 0.000 1.175 164 N HN 0.803 nan 8.380 nan 0.000 0.483 165 L N 2.135 123.213 121.223 -0.242 0.000 2.592 165 L HA 0.076 4.415 4.340 -0.001 0.000 0.227 165 L C 1.500 178.378 176.870 0.013 0.000 1.127 165 L CA 0.153 54.901 54.840 -0.154 0.000 0.884 165 L CB 0.022 41.932 42.059 -0.248 0.000 1.065 165 L HN 0.441 nan 8.230 nan 0.000 0.457 166 Q N -0.162 119.658 119.800 0.032 0.000 2.389 166 Q HA 0.102 4.441 4.340 -0.001 0.000 0.204 166 Q C 0.231 176.318 176.000 0.145 0.000 0.944 166 Q CA 0.691 56.536 55.803 0.070 0.000 0.908 166 Q CB 0.306 29.074 28.738 0.050 0.000 1.002 166 Q HN 0.301 nan 8.270 nan 0.000 0.493 167 E N 1.385 121.743 120.200 0.263 0.000 2.145 167 E HA 0.166 4.515 4.350 -0.001 0.000 0.270 167 E C -1.775 175.088 176.600 0.438 0.000 0.906 167 E CA -2.113 54.494 56.400 0.345 0.000 0.761 167 E CB 1.870 31.870 29.700 0.500 0.000 1.116 167 E HN -0.090 nan 8.360 nan 0.000 0.408 168 P HA -0.208 nan 4.420 nan 0.000 0.221 168 P C 1.323 178.963 177.300 0.566 0.000 1.145 168 P CA 0.947 64.314 63.100 0.445 0.000 0.795 168 P CB 0.167 32.151 31.700 0.472 0.000 0.775 169 Y N 0.595 120.978 120.300 0.137 0.000 2.193 169 Y HA -0.218 4.331 4.550 -0.001 0.000 0.285 169 Y C 2.010 177.990 175.900 0.133 0.000 1.166 169 Y CA 1.677 59.781 58.100 0.007 0.000 1.181 169 Y CB -1.120 37.104 38.460 -0.394 0.000 0.976 169 Y HN -0.204 nan 8.280 nan 0.000 0.520 170 F N -1.562 118.631 119.950 0.405 0.000 2.367 170 F HA -0.069 4.457 4.527 -0.001 0.000 0.298 170 F C 2.329 178.343 175.800 0.356 0.000 1.094 170 F CA 1.505 59.717 58.000 0.354 0.000 1.409 170 F CB -0.573 38.765 39.000 0.564 0.000 1.064 170 F HN -0.131 nan 8.300 nan 0.000 0.528 171 T N -0.780 114.126 114.554 0.586 0.000 3.051 171 T HA -0.119 4.230 4.350 -0.001 0.000 0.255 171 T C 1.775 176.625 174.700 0.250 0.000 1.085 171 T CA 0.136 62.493 62.100 0.428 0.000 1.109 171 T CB -0.293 68.806 68.868 0.384 0.000 0.921 171 T HN 0.456 nan 8.240 nan 0.000 0.488 172 W N 2.754 124.169 121.300 0.191 0.000 2.325 172 W HA -0.123 4.536 4.660 -0.001 0.000 0.299 172 W C -1.721 174.801 176.519 0.006 0.000 1.215 172 W CA 1.177 58.606 57.345 0.140 0.000 1.244 172 W CB -1.111 28.541 29.460 0.320 0.000 1.140 172 W HN 0.271 nan 8.180 nan 0.000 0.523 173 P HA -0.212 nan 4.420 nan 0.000 0.218 173 P C 2.055 179.218 177.300 -0.228 0.000 1.148 173 P CA 1.659 64.691 63.100 -0.114 0.000 0.822 173 P CB -0.461 31.246 31.700 0.011 0.000 0.784 174 L N -1.306 119.742 121.223 -0.291 0.000 2.131 174 L HA -0.043 4.297 4.340 -0.001 0.000 0.206 174 L C 2.144 178.684 176.870 -0.550 0.000 1.087 174 L CA 1.240 55.752 54.840 -0.546 0.000 0.767 174 L CB -0.422 41.122 42.059 -0.858 0.000 0.917 174 L HN -0.088 nan 8.230 nan 0.000 0.441 175 I N 0.027 120.283 120.570 -0.525 0.000 2.286 175 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 175 I C 2.563 178.281 176.117 -0.664 0.000 1.115 175 I CA 1.184 62.148 61.300 -0.560 0.000 1.392 175 I CB -0.326 37.334 38.000 -0.566 0.000 1.065 175 I HN 0.241 nan 8.210 nan 0.000 0.418 176 A N 0.431 122.710 122.820 -0.901 0.000 2.123 176 A HA 0.135 4.455 4.320 -0.001 0.000 0.214 176 A C 2.500 179.898 177.584 -0.310 0.000 1.152 176 A CA 1.024 52.642 52.037 -0.697 0.000 0.728 176 A CB -0.478 18.007 19.000 -0.858 0.000 0.814 176 A HN 0.372 nan 8.150 nan 0.000 0.464 177 A N 0.496 123.171 122.820 -0.243 0.000 1.869 177 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 177 A C 1.724 179.306 177.584 -0.004 0.000 1.203 177 A CA 2.229 54.226 52.037 -0.066 0.000 0.638 177 A CB -0.656 18.358 19.000 0.023 0.000 0.831 177 A HN 0.436 nan 8.150 nan 0.000 0.450 178 D N -2.496 117.933 120.400 0.047 0.000 2.319 178 D HA 0.346 4.986 4.640 -0.001 0.000 0.230 178 D C 0.929 177.225 176.300 -0.005 0.000 1.094 178 D CA 1.140 55.154 54.000 0.024 0.000 0.856 178 D CB -0.061 40.781 40.800 0.070 0.000 0.915 178 D HN 0.578 nan 8.370 nan 0.000 0.517 179 G N -1.342 107.445 108.800 -0.021 0.000 2.318 179 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.172 179 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.172 179 G C 0.727 175.659 174.900 0.053 0.000 1.002 179 G CA -0.252 44.866 45.100 0.029 0.000 0.697 179 G HN 0.525 nan 8.290 nan 0.000 0.483 180 G N 0.226 108.972 108.800 -0.089 0.000 2.544 180 G HA2 0.648 4.607 3.960 -0.001 0.000 0.242 180 G HA3 0.648 4.607 3.960 -0.001 0.000 0.242 180 G C -0.272 174.632 174.900 0.007 0.000 1.247 180 G CA 0.625 45.629 45.100 -0.160 0.000 0.840 180 G HN 1.607 nan 8.290 nan 0.000 0.578 181 Y N -1.978 118.397 120.300 0.126 0.000 2.656 181 Y HA 0.711 5.261 4.550 -0.001 0.000 0.334 181 Y C 0.540 176.621 175.900 0.302 0.000 1.179 181 Y CA -0.788 57.481 58.100 0.281 0.000 1.050 181 Y CB 0.689 39.236 38.460 0.145 0.000 1.308 181 Y HN 0.714 nan 8.280 nan 0.000 0.456 182 A N 1.324 124.295 122.820 0.252 0.000 1.903 182 A HA 0.400 4.719 4.320 -0.001 0.000 0.217 182 A C -0.440 176.874 177.584 -0.449 0.000 1.387 182 A CA 0.924 52.636 52.037 -0.542 0.000 0.604 182 A CB -0.464 17.720 19.000 -1.360 0.000 1.043 182 A HN 0.537 nan 8.150 nan 0.000 0.481 183 F N -0.553 119.494 119.950 0.162 0.000 2.495 183 F HA 0.565 5.091 4.527 -0.001 0.000 0.327 183 F C 0.101 176.153 175.800 0.420 0.000 1.103 183 F CA -1.218 56.947 58.000 0.275 0.000 0.949 183 F CB 1.548 40.611 39.000 0.104 0.000 1.142 183 F HN 0.057 nan 8.300 nan 0.000 0.457 184 K N 2.257 122.982 120.400 0.542 0.000 2.412 184 K HA 0.085 4.405 4.320 -0.001 0.000 0.281 184 K C -1.548 175.214 176.600 0.271 0.000 1.027 184 K CA 0.097 56.517 56.287 0.222 0.000 0.989 184 K CB 0.024 32.618 32.500 0.156 0.000 0.935 184 K HN 0.583 nan 8.250 nan 0.000 0.475 185 Y N 3.250 123.569 120.300 0.033 0.000 2.353 185 Y HA 0.353 4.902 4.550 -0.001 0.000 0.340 185 Y C -0.659 175.169 175.900 -0.120 0.000 0.972 185 Y CA -0.279 57.736 58.100 -0.141 0.000 1.157 185 Y CB 0.780 39.060 38.460 -0.300 0.000 1.157 185 Y HN 0.749 nan 8.280 nan 0.000 0.495 186 E N 4.297 124.202 120.200 -0.491 0.000 2.366 186 E HA 0.271 4.620 4.350 -0.001 0.000 0.278 186 E C -0.612 175.743 176.600 -0.408 0.000 0.923 186 E CA -0.607 55.601 56.400 -0.320 0.000 0.761 186 E CB 1.036 30.654 29.700 -0.136 0.000 1.231 186 E HN 0.812 nan 8.360 nan 0.000 0.443 187 N N 1.595 120.138 118.700 -0.262 0.000 2.741 187 N HA -0.238 4.502 4.740 -0.001 0.000 0.251 187 N C 0.486 175.834 175.510 -0.269 0.000 1.112 187 N CA 1.453 54.381 53.050 -0.204 0.000 0.750 187 N CB -1.271 37.124 38.487 -0.154 0.000 1.119 187 N HN 0.932 nan 8.380 nan 0.000 0.561 188 G N -0.358 108.166 108.800 -0.459 0.000 2.132 188 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.234 188 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.234 188 G C -0.119 174.459 174.900 -0.536 0.000 0.989 188 G CA 1.084 45.963 45.100 -0.368 0.000 0.676 188 G HN 0.921 nan 8.290 nan 0.000 0.522 189 K N -1.457 118.406 120.400 -0.894 0.000 2.556 189 K HA 0.679 4.999 4.320 -0.001 0.000 0.274 189 K C -1.063 175.172 176.600 -0.608 0.000 0.966 189 K CA -1.361 54.599 56.287 -0.546 0.000 0.865 189 K CB 1.251 33.609 32.500 -0.237 0.000 1.444 189 K HN -0.008 nan 8.250 nan 0.000 0.433 190 Y N 0.953 121.195 120.300 -0.097 0.000 2.316 190 Y HA 0.148 4.697 4.550 -0.001 0.000 0.331 190 Y C -0.029 175.839 175.900 -0.053 0.000 1.083 190 Y CA -0.038 58.069 58.100 0.012 0.000 1.206 190 Y CB 1.098 39.605 38.460 0.078 0.000 1.195 190 Y HN 0.632 nan 8.280 nan 0.000 0.497 191 D N 4.266 124.766 120.400 0.166 0.000 2.456 191 D HA 0.121 4.760 4.640 -0.001 0.000 0.219 191 D C 0.916 177.308 176.300 0.153 0.000 1.126 191 D CA -0.112 53.952 54.000 0.106 0.000 0.890 191 D CB 0.436 41.298 40.800 0.103 0.000 1.025 191 D HN 0.403 nan 8.370 nan 0.000 0.511 192 I N 2.767 123.325 120.570 -0.019 0.000 2.530 192 I HA -0.216 3.954 4.170 -0.001 0.000 0.257 192 I C 1.754 177.982 176.117 0.185 0.000 1.179 192 I CA 0.944 62.175 61.300 -0.115 0.000 1.440 192 I CB -0.508 37.363 38.000 -0.216 0.000 1.087 192 I HN 0.314 nan 8.210 nan 0.000 0.440 193 K N 0.299 120.790 120.400 0.151 0.000 2.444 193 K HA 0.051 4.370 4.320 -0.001 0.000 0.193 193 K C 0.270 176.984 176.600 0.190 0.000 1.024 193 K CA 0.223 56.604 56.287 0.156 0.000 1.077 193 K CB -0.002 32.556 32.500 0.097 0.000 0.833 193 K HN 0.173 nan 8.250 nan 0.000 0.517 194 D N 1.252 121.807 120.400 0.259 0.000 2.458 194 D HA 0.139 4.779 4.640 -0.001 0.000 0.258 194 D C -1.010 175.522 176.300 0.386 0.000 1.134 194 D CA -0.412 53.755 54.000 0.279 0.000 0.915 194 D CB 0.523 41.478 40.800 0.257 0.000 1.028 194 D HN -0.305 nan 8.370 nan 0.000 0.508 195 V N 1.623 121.685 119.914 0.247 0.000 2.612 195 V HA 0.660 4.779 4.120 -0.001 0.000 0.301 195 V C 1.390 177.346 176.094 -0.231 0.000 1.046 195 V CA -0.636 61.714 62.300 0.083 0.000 0.946 195 V CB 1.975 33.831 31.823 0.056 0.000 1.003 195 V HN 0.569 nan 8.190 nan 0.000 0.459 196 G N 1.231 109.572 108.800 -0.765 0.000 3.899 196 G HA2 0.241 4.200 3.960 -0.001 0.000 0.293 196 G HA3 0.241 4.200 3.960 -0.001 0.000 0.293 196 G C 0.817 175.431 174.900 -0.477 0.000 1.054 196 G CA 0.570 44.941 45.100 -1.213 0.000 0.846 196 G HN 0.785 nan 8.290 nan 0.000 0.525 197 V N -2.865 116.949 119.914 -0.167 0.000 3.217 197 V HA 0.164 4.283 4.120 -0.001 0.000 0.264 197 V C 0.992 177.067 176.094 -0.032 0.000 1.135 197 V CA 1.603 63.912 62.300 0.014 0.000 1.142 197 V CB 0.352 32.247 31.823 0.120 0.000 0.754 197 V HN 0.158 nan 8.190 nan 0.000 0.484 198 D N 1.165 121.525 120.400 -0.066 0.000 2.623 198 D HA 0.160 4.799 4.640 -0.001 0.000 0.252 198 D C 0.412 176.686 176.300 -0.043 0.000 1.294 198 D CA -0.278 53.699 54.000 -0.039 0.000 0.824 198 D CB -0.123 40.668 40.800 -0.014 0.000 1.070 198 D HN 0.743 nan 8.370 nan 0.000 0.487 199 N N -0.497 118.160 118.700 -0.072 0.000 2.418 199 N HA 0.306 5.045 4.740 -0.001 0.000 0.283 199 N C 1.414 176.913 175.510 -0.019 0.000 1.267 199 N CA 0.024 53.051 53.050 -0.038 0.000 0.975 199 N CB 0.180 38.645 38.487 -0.037 0.000 1.167 199 N HN -0.129 nan 8.380 nan 0.000 0.581 200 A N -0.456 122.365 122.820 0.002 0.000 1.892 200 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 200 A C 2.036 179.625 177.584 0.009 0.000 1.188 200 A CA 2.268 54.310 52.037 0.008 0.000 0.631 200 A CB -1.771 17.236 19.000 0.012 0.000 0.822 200 A HN 0.818 nan 8.150 nan 0.000 0.447 201 G N -0.852 107.949 108.800 0.003 0.000 2.418 201 G HA2 0.034 3.994 3.960 -0.001 0.000 0.217 201 G HA3 0.034 3.994 3.960 -0.001 0.000 0.217 201 G C 1.746 176.628 174.900 -0.030 0.000 1.158 201 G CA 1.444 46.546 45.100 0.003 0.000 0.771 201 G HN 0.830 nan 8.290 nan 0.000 0.545 202 A N 0.902 123.675 122.820 -0.078 0.000 1.898 202 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 202 A C 2.304 179.843 177.584 -0.076 0.000 1.181 202 A CA 1.933 53.895 52.037 -0.125 0.000 0.620 202 A CB -0.339 18.589 19.000 -0.120 0.000 0.819 202 A HN 0.376 nan 8.150 nan 0.000 0.442 203 K N -0.168 120.212 120.400 -0.033 0.000 2.057 203 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 203 K C 2.308 178.918 176.600 0.018 0.000 1.049 203 K CA 1.179 57.461 56.287 -0.009 0.000 0.931 203 K CB -0.352 32.151 32.500 0.005 0.000 0.714 203 K HN 0.435 nan 8.250 nan 0.000 0.440 204 A N 1.278 124.135 122.820 0.061 0.000 1.902 204 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 204 A C 2.441 180.106 177.584 0.135 0.000 1.181 204 A CA 1.980 54.121 52.037 0.174 0.000 0.623 204 A CB -1.257 17.893 19.000 0.249 0.000 0.818 204 A HN 0.434 nan 8.150 nan 0.000 0.443 205 G N -0.390 108.377 108.800 -0.055 0.000 2.421 205 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.216 205 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.216 205 G C 1.473 176.167 174.900 -0.343 0.000 1.171 205 G CA 1.196 46.008 45.100 -0.481 0.000 0.775 205 G HN 0.467 nan 8.290 nan 0.000 0.543 206 L N 0.926 122.041 121.223 -0.179 0.000 2.141 206 L HA 0.077 4.416 4.340 -0.001 0.000 0.209 206 L C 2.862 179.692 176.870 -0.067 0.000 1.094 206 L CA 2.194 56.967 54.840 -0.113 0.000 0.763 206 L CB -0.889 41.132 42.059 -0.063 0.000 0.908 206 L HN 0.166 nan 8.230 nan 0.000 0.437 207 T N -0.665 113.874 114.554 -0.025 0.000 2.746 207 T HA -0.228 4.121 4.350 -0.001 0.000 0.267 207 T C 1.631 176.346 174.700 0.024 0.000 1.039 207 T CA 1.891 64.001 62.100 0.016 0.000 1.142 207 T CB -0.509 68.397 68.868 0.062 0.000 0.866 207 T HN 0.367 nan 8.240 nan 0.000 0.444 208 F N 1.425 121.305 119.950 -0.116 0.000 2.134 208 F HA -0.030 4.496 4.527 -0.001 0.000 0.299 208 F C 1.943 177.673 175.800 -0.116 0.000 1.097 208 F CA 0.725 58.657 58.000 -0.113 0.000 1.264 208 F CB -0.452 38.371 39.000 -0.295 0.000 1.001 208 F HN 0.044 nan 8.300 nan 0.000 0.479 209 L N -0.266 120.882 121.223 -0.125 0.000 2.056 209 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 209 L C 2.199 179.005 176.870 -0.107 0.000 1.078 209 L CA 1.597 56.367 54.840 -0.116 0.000 0.749 209 L CB -0.974 41.041 42.059 -0.073 0.000 0.901 209 L HN 0.029 nan 8.230 nan 0.000 0.433 210 V N -0.066 119.796 119.914 -0.087 0.000 2.407 210 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 210 V C 2.215 178.258 176.094 -0.085 0.000 1.055 210 V CA 1.855 64.115 62.300 -0.068 0.000 1.049 210 V CB -0.815 30.981 31.823 -0.045 0.000 0.662 210 V HN 0.450 nan 8.190 nan 0.000 0.455 211 D N 0.059 120.387 120.400 -0.119 0.000 2.144 211 D HA -0.107 4.532 4.640 -0.001 0.000 0.199 211 D C 2.132 178.354 176.300 -0.130 0.000 0.984 211 D CA 1.032 54.959 54.000 -0.122 0.000 0.834 211 D CB -0.212 40.505 40.800 -0.137 0.000 0.955 211 D HN 0.337 nan 8.370 nan 0.000 0.465 212 L N 0.342 121.450 121.223 -0.192 0.000 2.083 212 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 212 L C 2.400 179.266 176.870 -0.008 0.000 1.083 212 L CA 0.704 55.509 54.840 -0.058 0.000 0.752 212 L CB -0.233 41.787 42.059 -0.066 0.000 0.899 212 L HN 0.044 nan 8.230 nan 0.000 0.433 213 I N -0.467 120.074 120.570 -0.048 0.000 2.233 213 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 213 I C 2.460 178.534 176.117 -0.072 0.000 1.093 213 I CA 1.220 62.489 61.300 -0.050 0.000 1.380 213 I CB -0.264 37.705 38.000 -0.051 0.000 1.067 213 I HN 0.160 nan 8.210 nan 0.000 0.413 214 K N 0.738 121.095 120.400 -0.071 0.000 2.152 214 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 214 K C 1.018 177.556 176.600 -0.104 0.000 1.048 214 K CA 1.093 57.337 56.287 -0.072 0.000 0.933 214 K CB -0.203 32.264 32.500 -0.055 0.000 0.721 214 K HN 0.293 nan 8.250 nan 0.000 0.447 215 N N 1.250 119.864 118.700 -0.143 0.000 2.322 215 N HA 0.010 4.750 4.740 -0.001 0.000 0.216 215 N C -0.715 174.491 175.510 -0.507 0.000 1.144 215 N CA 0.262 53.152 53.050 -0.266 0.000 0.830 215 N CB 0.645 39.012 38.487 -0.200 0.000 1.034 215 N HN -0.033 nan 8.380 nan 0.000 0.484 216 K N -0.058 120.167 120.400 -0.292 0.000 3.035 216 K HA -0.188 4.131 4.320 -0.001 0.000 0.262 216 K C 0.030 176.483 176.600 -0.245 0.000 1.024 216 K CA 0.523 56.672 56.287 -0.231 0.000 0.748 216 K CB -1.898 30.490 32.500 -0.186 0.000 1.247 216 K HN 0.448 nan 8.250 nan 0.000 0.482 217 H N -1.311 117.751 119.070 -0.012 0.000 2.586 217 H HA 0.383 4.938 4.556 -0.001 0.000 0.273 217 H C 0.388 175.729 175.328 0.022 0.000 0.997 217 H CA 0.417 56.471 56.048 0.009 0.000 1.177 217 H CB 0.431 30.198 29.762 0.008 0.000 1.471 217 H HN 0.275 nan 8.280 nan 0.000 0.538 218 M N 0.091 119.739 119.600 0.081 0.000 2.605 218 M HA 0.138 4.617 4.480 -0.001 0.000 0.281 218 M C -1.305 174.985 176.300 -0.016 0.000 1.166 218 M CA -0.523 54.800 55.300 0.038 0.000 0.875 218 M CB 2.946 35.574 32.600 0.046 0.000 1.732 218 M HN -0.123 nan 8.290 nan 0.000 0.504 219 N N 0.485 119.162 118.700 -0.038 0.000 2.399 219 N HA 0.543 5.282 4.740 -0.001 0.000 0.295 219 N C 0.138 175.605 175.510 -0.071 0.000 1.048 219 N CA 0.189 53.209 53.050 -0.048 0.000 0.886 219 N CB 2.110 40.573 38.487 -0.039 0.000 1.185 219 N HN 0.811 nan 8.380 nan 0.000 0.487 220 A N 2.056 124.840 122.820 -0.061 0.000 2.172 220 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 220 A C 1.216 178.764 177.584 -0.061 0.000 1.154 220 A CA 1.230 53.228 52.037 -0.064 0.000 0.701 220 A CB -0.175 18.797 19.000 -0.047 0.000 0.789 220 A HN 0.800 nan 8.150 nan 0.000 0.465 221 D N -1.130 119.238 120.400 -0.053 0.000 2.349 221 D HA -0.003 4.636 4.640 -0.001 0.000 0.214 221 D C -0.135 176.135 176.300 -0.051 0.000 1.063 221 D CA 0.267 54.242 54.000 -0.042 0.000 0.847 221 D CB -0.744 40.040 40.800 -0.027 0.000 0.933 221 D HN 0.115 nan 8.370 nan 0.000 0.513 222 T N 2.338 116.844 114.554 -0.079 0.000 2.867 222 T HA 0.227 4.576 4.350 -0.001 0.000 0.297 222 T C -0.050 174.589 174.700 -0.102 0.000 0.989 222 T CA 0.137 62.180 62.100 -0.095 0.000 1.159 222 T CB 0.831 69.615 68.868 -0.140 0.000 0.928 222 T HN 0.403 nan 8.240 nan 0.000 0.538 223 D N 1.342 121.704 120.400 -0.062 0.000 2.689 223 D HA 0.196 4.835 4.640 -0.001 0.000 0.255 223 D C 0.974 177.257 176.300 -0.028 0.000 1.113 223 D CA -0.963 53.018 54.000 -0.032 0.000 1.115 223 D CB 0.083 40.895 40.800 0.020 0.000 1.334 223 D HN 0.321 nan 8.370 nan 0.000 0.621 224 Y N 0.417 120.660 120.300 -0.095 0.000 2.114 224 Y HA -0.192 4.357 4.550 -0.001 0.000 0.284 224 Y C 2.466 178.355 175.900 -0.018 0.000 1.143 224 Y CA 2.504 60.553 58.100 -0.086 0.000 1.135 224 Y CB -0.343 38.095 38.460 -0.036 0.000 0.980 224 Y HN 0.319 nan 8.280 nan 0.000 0.499 225 S N 0.315 116.140 115.700 0.207 0.000 2.359 225 S HA -0.195 4.275 4.470 -0.001 0.000 0.224 225 S C 1.917 176.537 174.600 0.033 0.000 1.035 225 S CA 1.494 59.775 58.200 0.135 0.000 1.018 225 S CB -0.444 62.828 63.200 0.120 0.000 0.876 225 S HN 0.374 nan 8.310 nan 0.000 0.448 226 I N 2.038 122.615 120.570 0.012 0.000 2.127 226 I HA -0.181 3.988 4.170 -0.001 0.000 0.241 226 I C 2.740 178.844 176.117 -0.022 0.000 1.075 226 I CA 1.447 62.744 61.300 -0.005 0.000 1.334 226 I CB -1.838 36.154 38.000 -0.014 0.000 1.040 226 I HN 0.244 nan 8.210 nan 0.000 0.405 227 A N 0.272 123.052 122.820 -0.066 0.000 1.902 227 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 227 A C 2.391 179.943 177.584 -0.054 0.000 1.181 227 A CA 1.911 53.908 52.037 -0.066 0.000 0.623 227 A CB -0.722 18.201 19.000 -0.128 0.000 0.818 227 A HN 0.535 nan 8.150 nan 0.000 0.443 228 E N -0.134 119.980 120.200 -0.143 0.000 2.051 228 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 228 E C 2.152 178.770 176.600 0.030 0.000 0.991 228 E CA 1.138 57.484 56.400 -0.089 0.000 0.799 228 E CB -0.299 29.318 29.700 -0.139 0.000 0.748 228 E HN 0.513 nan 8.360 nan 0.000 0.449 229 A N 1.326 124.159 122.820 0.022 0.000 1.883 229 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 229 A C 2.453 180.056 177.584 0.031 0.000 1.186 229 A CA 2.092 54.147 52.037 0.031 0.000 0.624 229 A CB -1.015 18.000 19.000 0.025 0.000 0.822 229 A HN 0.447 nan 8.150 nan 0.000 0.444 230 A N -1.367 121.475 122.820 0.038 0.000 1.883 230 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 230 A C 2.116 179.729 177.584 0.049 0.000 1.186 230 A CA 1.781 53.843 52.037 0.040 0.000 0.624 230 A CB -0.730 18.302 19.000 0.053 0.000 0.822 230 A HN 0.707 nan 8.150 nan 0.000 0.444 231 F N 0.981 120.915 119.950 -0.027 0.000 2.163 231 F HA -0.081 4.445 4.527 -0.001 0.000 0.297 231 F C 1.979 177.757 175.800 -0.035 0.000 1.094 231 F CA 1.835 59.820 58.000 -0.026 0.000 1.290 231 F CB -0.297 38.681 39.000 -0.036 0.000 1.017 231 F HN 0.299 nan 8.300 nan 0.000 0.483 232 N N -0.120 118.610 118.700 0.051 0.000 2.459 232 N HA -0.109 4.630 4.740 -0.001 0.000 0.181 232 N C 1.075 176.530 175.510 -0.092 0.000 1.046 232 N CA 0.566 53.602 53.050 -0.023 0.000 0.904 232 N CB -0.060 38.458 38.487 0.051 0.000 0.964 232 N HN 0.325 nan 8.380 nan 0.000 0.444 233 K N 0.133 120.482 120.400 -0.084 0.000 2.374 233 K HA 0.116 4.436 4.320 -0.001 0.000 0.196 233 K C 0.684 177.216 176.600 -0.113 0.000 1.023 233 K CA 0.067 56.309 56.287 -0.075 0.000 1.103 233 K CB 0.799 33.277 32.500 -0.037 0.000 0.848 233 K HN 0.140 nan 8.250 nan 0.000 0.528 234 G N 2.305 110.985 108.800 -0.201 0.000 2.198 234 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.257 234 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.257 234 G C 0.311 175.133 174.900 -0.130 0.000 1.042 234 G CA 0.436 45.405 45.100 -0.217 0.000 0.791 234 G HN 0.464 nan 8.290 nan 0.000 0.502 235 E N -1.128 119.016 120.200 -0.093 0.000 2.340 235 E HA 0.159 4.508 4.350 -0.001 0.000 0.194 235 E C 1.056 177.652 176.600 -0.008 0.000 0.996 235 E CA 0.889 57.267 56.400 -0.037 0.000 0.869 235 E CB 0.590 30.281 29.700 -0.015 0.000 0.835 235 E HN 0.319 nan 8.360 nan 0.000 0.493 236 T N -1.119 113.436 114.554 0.000 0.000 2.876 236 T HA 0.471 4.821 4.350 -0.001 0.000 0.289 236 T C 0.390 175.152 174.700 0.103 0.000 1.014 236 T CA -0.248 61.899 62.100 0.077 0.000 0.986 236 T CB 1.642 70.596 68.868 0.143 0.000 1.021 236 T HN 0.004 nan 8.240 nan 0.000 0.458 237 A N 4.605 127.502 122.820 0.129 0.000 2.066 237 A HA 0.358 4.677 4.320 -0.001 0.000 0.218 237 A C 0.817 178.619 177.584 0.362 0.000 1.157 237 A CA 0.915 53.056 52.037 0.173 0.000 0.670 237 A CB -0.258 18.816 19.000 0.125 0.000 0.804 237 A HN 0.757 nan 8.150 nan 0.000 0.453 238 M N -2.649 117.159 119.600 0.346 0.000 2.618 238 M HA 0.499 4.978 4.480 -0.001 0.000 0.281 238 M C -0.637 175.764 176.300 0.169 0.000 1.267 238 M CA -0.313 55.153 55.300 0.277 0.000 0.845 238 M CB 2.463 35.128 32.600 0.108 0.000 1.732 238 M HN 0.034 nan 8.290 nan 0.000 0.461 239 T N 0.646 115.154 114.554 -0.077 0.000 2.792 239 T HA 0.775 5.124 4.350 -0.001 0.000 0.303 239 T C -2.082 172.549 174.700 -0.115 0.000 1.310 239 T CA -0.541 61.507 62.100 -0.087 0.000 1.007 239 T CB 1.518 70.238 68.868 -0.248 0.000 1.335 239 T HN 0.585 nan 8.240 nan 0.000 0.504 240 I N 3.544 124.103 120.570 -0.019 0.000 2.447 240 I HA 0.556 4.725 4.170 -0.001 0.000 0.287 240 I C -0.236 175.985 176.117 0.173 0.000 1.023 240 I CA -0.698 60.602 61.300 -0.001 0.000 1.083 240 I CB 1.689 39.614 38.000 -0.125 0.000 1.245 240 I HN 0.492 nan 8.210 nan 0.000 0.434 241 N N 2.926 121.687 118.700 0.101 0.000 3.179 241 N HA 0.520 5.259 4.740 -0.001 0.000 0.250 241 N C -0.876 174.529 175.510 -0.176 0.000 1.507 241 N CA -0.359 52.782 53.050 0.152 0.000 0.883 241 N CB 2.366 40.866 38.487 0.021 0.000 1.435 241 N HN 0.626 nan 8.380 nan 0.000 0.532 242 G N 0.084 108.454 108.800 -0.717 0.000 2.531 242 G HA2 0.453 4.412 3.960 -0.001 0.000 0.313 242 G HA3 0.453 4.412 3.960 -0.001 0.000 0.313 242 G C -1.878 172.062 174.900 -1.600 0.000 1.238 242 G CA -1.046 43.231 45.100 -1.373 0.000 0.994 242 G HN 0.334 nan 8.290 nan 0.000 0.493 243 P HA -0.130 nan 4.420 nan 0.000 0.216 243 P C 1.430 177.934 177.300 -1.327 0.000 1.150 243 P CA 1.827 63.705 63.100 -2.037 0.000 0.843 243 P CB -0.021 30.889 31.700 -1.318 0.000 0.787 244 W N 0.067 121.083 121.300 -0.472 0.000 2.350 244 W HA -0.065 4.594 4.660 -0.001 0.000 0.289 244 W C 1.968 178.410 176.519 -0.128 0.000 1.215 244 W CA 1.048 58.256 57.345 -0.229 0.000 1.236 244 W CB -1.992 27.390 29.460 -0.129 0.000 1.130 244 W HN -0.140 nan 8.180 nan 0.000 0.541 245 A N 0.260 122.816 122.820 -0.439 0.000 2.066 245 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 245 A C 1.616 179.216 177.584 0.026 0.000 1.157 245 A CA 1.104 53.094 52.037 -0.078 0.000 0.670 245 A CB -1.254 17.657 19.000 -0.147 0.000 0.804 245 A HN 0.433 nan 8.150 nan 0.000 0.453 246 W N 0.225 121.450 121.300 -0.125 0.000 2.342 246 W HA -0.135 4.524 4.660 -0.001 0.000 0.297 246 W C 2.781 179.268 176.519 -0.053 0.000 1.213 246 W CA 0.689 57.967 57.345 -0.112 0.000 1.251 246 W CB -1.519 27.953 29.460 0.021 0.000 1.136 246 W HN 0.430 nan 8.180 nan 0.000 0.526 247 S N 0.436 116.266 115.700 0.217 0.000 2.353 247 S HA -0.222 4.247 4.470 -0.001 0.000 0.222 247 S C 1.662 176.321 174.600 0.098 0.000 1.035 247 S CA 1.917 60.206 58.200 0.148 0.000 1.025 247 S CB -0.589 62.677 63.200 0.109 0.000 0.902 247 S HN 0.381 nan 8.310 nan 0.000 0.440 248 N N 0.367 119.120 118.700 0.088 0.000 2.223 248 N HA -0.024 4.716 4.740 -0.001 0.000 0.185 248 N C 1.751 177.283 175.510 0.036 0.000 1.016 248 N CA 1.529 54.620 53.050 0.069 0.000 0.863 248 N CB -0.244 38.299 38.487 0.093 0.000 0.983 248 N HN 0.452 nan 8.380 nan 0.000 0.429 249 I N 0.965 121.526 120.570 -0.016 0.000 2.315 249 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 249 I C 1.464 177.548 176.117 -0.055 0.000 1.117 249 I CA 0.910 62.140 61.300 -0.116 0.000 1.404 249 I CB -0.238 37.468 38.000 -0.489 0.000 1.071 249 I HN 0.065 nan 8.210 nan 0.000 0.419 250 D N 0.660 121.078 120.400 0.030 0.000 2.144 250 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 250 D C 2.203 178.552 176.300 0.082 0.000 0.984 250 D CA 1.533 55.612 54.000 0.132 0.000 0.834 250 D CB -0.340 40.555 40.800 0.159 0.000 0.955 250 D HN 0.258 nan 8.370 nan 0.000 0.465 251 T N 0.228 114.818 114.554 0.059 0.000 2.867 251 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 251 T C 2.038 176.757 174.700 0.033 0.000 1.057 251 T CA 1.471 63.598 62.100 0.045 0.000 1.136 251 T CB -0.176 68.717 68.868 0.041 0.000 0.874 251 T HN 0.217 nan 8.240 nan 0.000 0.466 252 S N 0.691 116.407 115.700 0.026 0.000 2.515 252 S HA 0.004 4.474 4.470 -0.001 0.000 0.231 252 S C 1.048 175.653 174.600 0.007 0.000 0.987 252 S CA 0.432 58.638 58.200 0.009 0.000 0.936 252 S CB -0.224 62.973 63.200 -0.004 0.000 0.766 252 S HN 0.281 nan 8.310 nan 0.000 0.528 253 K N -0.196 120.223 120.400 0.032 0.000 3.407 253 K HA -0.105 4.214 4.320 -0.001 0.000 0.312 253 K C -0.296 176.324 176.600 0.032 0.000 1.302 253 K CA 0.682 56.992 56.287 0.037 0.000 0.931 253 K CB -2.634 29.876 32.500 0.016 0.000 1.257 253 K HN 0.469 nan 8.250 nan 0.000 0.454 254 V N 1.925 121.857 119.914 0.030 0.000 2.740 254 V HA 0.006 4.125 4.120 -0.001 0.000 0.303 254 V C 1.027 177.191 176.094 0.117 0.000 1.054 254 V CA -0.291 62.010 62.300 0.000 0.000 1.106 254 V CB 1.120 32.873 31.823 -0.116 0.000 0.957 254 V HN 0.214 nan 8.190 nan 0.000 0.486 255 N N 4.575 123.296 118.700 0.035 0.000 2.555 255 N HA 0.182 4.921 4.740 -0.001 0.000 0.244 255 N C -0.818 174.693 175.510 0.002 0.000 1.114 255 N CA -0.289 52.762 53.050 0.002 0.000 0.963 255 N CB -0.116 38.339 38.487 -0.053 0.000 1.276 255 N HN 0.573 nan 8.380 nan 0.000 0.510 256 Y N 0.527 120.747 120.300 -0.134 0.000 2.567 256 Y HA 0.898 5.447 4.550 -0.001 0.000 0.333 256 Y C 0.345 176.022 175.900 -0.371 0.000 1.106 256 Y CA -1.610 56.377 58.100 -0.188 0.000 1.157 256 Y CB 0.768 39.252 38.460 0.040 0.000 1.277 256 Y HN 0.251 nan 8.280 nan 0.000 0.490 257 G N 0.418 108.853 108.800 -0.608 0.000 2.533 257 G HA2 0.603 4.562 3.960 -0.001 0.000 0.304 257 G HA3 0.603 4.562 3.960 -0.001 0.000 0.304 257 G C -2.108 172.675 174.900 -0.195 0.000 1.263 257 G CA -1.143 43.599 45.100 -0.598 0.000 0.964 257 G HN 0.677 nan 8.290 nan 0.000 0.479 258 V N 0.391 120.248 119.914 -0.095 0.000 2.487 258 V HA 0.786 4.905 4.120 -0.001 0.000 0.298 258 V C 0.206 176.337 176.094 0.063 0.000 1.028 258 V CA -0.394 61.910 62.300 0.006 0.000 0.860 258 V CB 1.357 33.099 31.823 -0.135 0.000 0.991 258 V HN 0.995 nan 8.190 nan 0.000 0.427 259 T N 2.616 117.228 114.554 0.096 0.000 2.647 259 T HA 0.502 4.851 4.350 -0.001 0.000 0.295 259 T C -0.957 173.742 174.700 -0.002 0.000 1.126 259 T CA -0.271 61.853 62.100 0.039 0.000 1.040 259 T CB 1.909 70.793 68.868 0.026 0.000 1.472 259 T HN 0.547 nan 8.240 nan 0.000 0.500 260 V N 3.053 122.948 119.914 -0.032 0.000 2.740 260 V HA 0.389 4.508 4.120 -0.001 0.000 0.303 260 V C 0.266 176.317 176.094 -0.072 0.000 1.054 260 V CA -0.095 62.181 62.300 -0.040 0.000 1.106 260 V CB -0.149 31.648 31.823 -0.043 0.000 0.957 260 V HN 0.728 nan 8.190 nan 0.000 0.486 261 L N 8.874 130.062 121.223 -0.058 0.000 2.483 261 L HA 0.279 4.618 4.340 -0.001 0.000 0.275 261 L C -1.746 175.049 176.870 -0.125 0.000 1.220 261 L CA -1.282 53.500 54.840 -0.095 0.000 0.833 261 L CB 0.180 42.229 42.059 -0.017 0.000 1.102 261 L HN 0.575 nan 8.230 nan 0.000 0.490 262 P HA 0.069 nan 4.420 nan 0.000 0.272 262 P C -0.639 176.665 177.300 0.006 0.000 1.230 262 P CA -0.415 62.515 63.100 -0.283 0.000 0.788 262 P CB 0.521 31.806 31.700 -0.693 0.000 0.949 263 T N -1.128 113.465 114.554 0.065 0.000 2.899 263 T HA 0.541 4.890 4.350 -0.001 0.000 0.284 263 T C -0.699 174.201 174.700 0.333 0.000 1.004 263 T CA -0.450 61.746 62.100 0.161 0.000 1.043 263 T CB 0.482 69.377 68.868 0.044 0.000 1.013 263 T HN 0.281 nan 8.240 nan 0.000 0.518 264 F N 1.505 121.488 119.950 0.056 0.000 2.539 264 F HA 0.483 5.009 4.527 -0.001 0.000 0.318 264 F C 0.436 176.165 175.800 -0.117 0.000 1.135 264 F CA -1.421 56.530 58.000 -0.082 0.000 0.915 264 F CB 1.318 40.172 39.000 -0.243 0.000 1.176 264 F HN 0.883 nan 8.300 nan 0.000 0.440 265 K N 4.522 124.466 120.400 -0.760 0.000 3.035 265 K HA -0.214 4.106 4.320 -0.001 0.000 0.262 265 K C 0.924 177.348 176.600 -0.294 0.000 1.024 265 K CA 0.886 56.803 56.287 -0.618 0.000 0.748 265 K CB -1.701 30.304 32.500 -0.826 0.000 1.247 265 K HN 1.435 nan 8.250 nan 0.000 0.482 266 G N -0.478 108.213 108.800 -0.182 0.000 2.184 266 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.264 266 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.264 266 G C -0.090 174.767 174.900 -0.070 0.000 0.975 266 G CA 0.653 45.691 45.100 -0.104 0.000 0.642 266 G HN 0.356 nan 8.290 nan 0.000 0.536 267 Q N 0.885 120.645 119.800 -0.066 0.000 2.256 267 Q HA 0.431 4.770 4.340 -0.001 0.000 0.257 267 Q C -2.378 173.636 176.000 0.023 0.000 0.936 267 Q CA -1.888 53.899 55.803 -0.027 0.000 0.903 267 Q CB 2.506 31.223 28.738 -0.035 0.000 1.263 267 Q HN 0.316 nan 8.270 nan 0.000 0.440 268 P HA 0.050 nan 4.420 nan 0.000 0.272 268 P C -0.415 176.914 177.300 0.049 0.000 1.230 268 P CA -0.134 62.986 63.100 0.033 0.000 0.788 268 P CB 0.751 32.456 31.700 0.008 0.000 0.949 269 S N 1.276 117.025 115.700 0.082 0.000 2.576 269 S HA 0.142 4.612 4.470 -0.001 0.000 0.276 269 S C 0.339 174.946 174.600 0.012 0.000 1.339 269 S CA -0.251 57.991 58.200 0.071 0.000 1.039 269 S CB -0.001 63.297 63.200 0.164 0.000 0.902 269 S HN 0.292 nan 8.310 nan 0.000 0.516 270 K N 3.117 123.491 120.400 -0.042 0.000 2.540 270 K HA 0.287 4.606 4.320 -0.001 0.000 0.218 270 K C -2.646 173.955 176.600 0.003 0.000 1.017 270 K CA -1.708 54.560 56.287 -0.032 0.000 1.029 270 K CB 1.146 33.605 32.500 -0.068 0.000 1.348 270 K HN 0.400 nan 8.250 nan 0.000 0.508 271 P HA 0.035 nan 4.420 nan 0.000 0.272 271 P C -0.597 176.869 177.300 0.277 0.000 1.223 271 P CA -0.335 62.846 63.100 0.133 0.000 0.784 271 P CB 0.583 32.306 31.700 0.039 0.000 0.923 272 F N 1.262 121.413 119.950 0.335 0.000 2.445 272 F HA 0.121 4.647 4.527 -0.001 0.000 0.359 272 F C 0.424 176.409 175.800 0.308 0.000 1.101 272 F CA -0.667 57.533 58.000 0.334 0.000 1.177 272 F CB 0.460 39.677 39.000 0.362 0.000 1.110 272 F HN -0.036 nan 8.300 nan 0.000 0.522 273 V N 4.644 124.884 119.914 0.542 0.000 2.461 273 V HA 0.519 4.638 4.120 -0.001 0.000 0.275 273 V C 0.598 176.957 176.094 0.442 0.000 1.047 273 V CA -0.561 61.983 62.300 0.406 0.000 0.955 273 V CB 0.842 32.847 31.823 0.304 0.000 0.988 273 V HN 0.854 nan 8.190 nan 0.000 0.471 274 G N 3.365 112.403 108.800 0.397 0.000 2.388 274 G HA2 0.572 4.531 3.960 -0.001 0.000 0.330 274 G HA3 0.572 4.531 3.960 -0.001 0.000 0.330 274 G C -1.023 174.052 174.900 0.292 0.000 1.142 274 G CA -0.469 44.849 45.100 0.364 0.000 0.908 274 G HN 0.531 nan 8.290 nan 0.000 0.473 275 V N 3.498 123.629 119.914 0.362 0.000 2.311 275 V HA 0.180 4.300 4.120 -0.001 0.000 0.275 275 V C 0.140 176.265 176.094 0.052 0.000 1.022 275 V CA -0.751 61.596 62.300 0.078 0.000 0.830 275 V CB 0.986 32.683 31.823 -0.209 0.000 1.012 275 V HN 0.697 nan 8.190 nan 0.000 0.452 276 L N 6.183 127.419 121.223 0.022 0.000 2.534 276 L HA 0.322 4.661 4.340 -0.001 0.000 0.271 276 L C 0.331 177.187 176.870 -0.023 0.000 1.178 276 L CA 1.242 56.089 54.840 0.011 0.000 0.907 276 L CB 0.400 42.492 42.059 0.054 0.000 1.164 276 L HN 0.704 nan 8.230 nan 0.000 0.482 277 S N 3.449 119.095 115.700 -0.090 0.000 2.599 277 S HA 0.889 5.358 4.470 -0.001 0.000 0.287 277 S C -0.750 173.714 174.600 -0.228 0.000 1.105 277 S CA -0.387 57.660 58.200 -0.255 0.000 0.899 277 S CB 1.831 64.653 63.200 -0.630 0.000 1.100 277 S HN 0.914 nan 8.310 nan 0.000 0.482 278 A N 1.315 123.953 122.820 -0.303 0.000 2.267 278 A HA 0.765 5.084 4.320 -0.001 0.000 0.315 278 A C 0.264 177.851 177.584 0.004 0.000 1.297 278 A CA -0.569 51.164 52.037 -0.505 0.000 0.865 278 A CB 0.214 18.673 19.000 -0.902 0.000 1.165 278 A HN 0.906 nan 8.150 nan 0.000 0.513 279 G N 1.202 110.125 108.800 0.206 0.000 2.410 279 G HA2 0.593 4.553 3.960 -0.001 0.000 0.330 279 G HA3 0.593 4.553 3.960 -0.001 0.000 0.330 279 G C -0.561 174.364 174.900 0.041 0.000 1.142 279 G CA -0.631 44.634 45.100 0.275 0.000 0.902 279 G HN 0.674 nan 8.290 nan 0.000 0.491 280 I N 1.420 122.037 120.570 0.078 0.000 2.377 280 I HA 0.150 4.319 4.170 -0.001 0.000 0.293 280 I C -0.033 176.106 176.117 0.036 0.000 0.987 280 I CA -0.989 60.334 61.300 0.040 0.000 1.185 280 I CB 1.719 39.768 38.000 0.082 0.000 1.341 280 I HN 0.331 nan 8.210 nan 0.000 0.455 281 N N 4.292 123.004 118.700 0.020 0.000 2.447 281 N HA 0.037 4.776 4.740 -0.001 0.000 0.263 281 N C 0.813 176.335 175.510 0.020 0.000 1.226 281 N CA 0.272 53.360 53.050 0.062 0.000 0.906 281 N CB 1.555 40.053 38.487 0.017 0.000 1.060 281 N HN 0.799 nan 8.380 nan 0.000 0.468 282 A N 3.813 126.643 122.820 0.018 0.000 2.070 282 A HA -0.046 4.274 4.320 -0.001 0.000 0.220 282 A C 1.697 179.266 177.584 -0.025 0.000 1.159 282 A CA 1.685 53.722 52.037 0.000 0.000 0.656 282 A CB -0.312 18.686 19.000 -0.002 0.000 0.800 282 A HN 0.729 nan 8.150 nan 0.000 0.453 283 A N -0.707 122.082 122.820 -0.052 0.000 2.307 283 A HA 0.402 4.721 4.320 -0.001 0.000 0.218 283 A C 1.180 178.730 177.584 -0.056 0.000 1.228 283 A CA 0.594 52.593 52.037 -0.064 0.000 0.857 283 A CB -0.429 18.512 19.000 -0.098 0.000 0.897 283 A HN 0.402 nan 8.150 nan 0.000 0.495 284 S N 1.183 116.856 115.700 -0.044 0.000 2.548 284 S HA 0.351 4.821 4.470 -0.001 0.000 0.277 284 S C -1.537 173.048 174.600 -0.026 0.000 1.315 284 S CA -1.031 57.144 58.200 -0.042 0.000 1.050 284 S CB 0.829 64.007 63.200 -0.037 0.000 0.918 284 S HN 0.303 nan 8.310 nan 0.000 0.497 285 P HA 0.210 nan 4.420 nan 0.000 0.261 285 P C -0.669 176.628 177.300 -0.005 0.000 1.352 285 P CA 0.014 63.105 63.100 -0.015 0.000 0.891 285 P CB -0.436 31.253 31.700 -0.018 0.000 1.383 286 N N -0.095 118.601 118.700 -0.006 0.000 2.416 286 N HA 0.163 4.902 4.740 -0.001 0.000 0.267 286 N C 1.103 176.622 175.510 0.014 0.000 1.294 286 N CA -0.365 52.688 53.050 0.005 0.000 0.891 286 N CB 0.472 38.955 38.487 -0.007 0.000 1.238 286 N HN -0.070 nan 8.380 nan 0.000 0.508 287 K N 0.736 121.147 120.400 0.019 0.000 2.032 287 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 287 K C 1.663 178.294 176.600 0.052 0.000 1.048 287 K CA 1.305 57.613 56.287 0.034 0.000 0.927 287 K CB 0.089 32.609 32.500 0.033 0.000 0.712 287 K HN 0.128 nan 8.250 nan 0.000 0.441 288 E N 1.324 121.555 120.200 0.052 0.000 2.106 288 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 288 E C 1.799 178.451 176.600 0.088 0.000 0.984 288 E CA 0.977 57.416 56.400 0.065 0.000 0.806 288 E CB -0.167 29.568 29.700 0.057 0.000 0.750 288 E HN 0.208 nan 8.360 nan 0.000 0.458 289 L N -0.209 121.069 121.223 0.092 0.000 2.046 289 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 289 L C 2.472 179.388 176.870 0.077 0.000 1.077 289 L CA 1.159 56.087 54.840 0.146 0.000 0.747 289 L CB -0.588 41.551 42.059 0.134 0.000 0.896 289 L HN 0.220 nan 8.230 nan 0.000 0.432 290 A N -0.156 122.680 122.820 0.026 0.000 1.902 290 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 290 A C 2.296 179.898 177.584 0.030 0.000 1.181 290 A CA 1.416 53.455 52.037 0.003 0.000 0.623 290 A CB -0.270 18.738 19.000 0.014 0.000 0.818 290 A HN 0.215 nan 8.150 nan 0.000 0.443 291 K N 0.248 120.680 120.400 0.053 0.000 2.097 291 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 291 K C 1.726 178.302 176.600 -0.040 0.000 1.049 291 K CA 1.358 57.658 56.287 0.021 0.000 0.933 291 K CB -0.382 32.178 32.500 0.100 0.000 0.717 291 K HN 0.678 nan 8.250 nan 0.000 0.442 292 E N -0.004 120.239 120.200 0.071 0.000 2.107 292 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 292 E C 1.959 178.681 176.600 0.204 0.000 0.982 292 E CA 0.611 57.112 56.400 0.168 0.000 0.809 292 E CB -0.280 29.600 29.700 0.300 0.000 0.756 292 E HN 0.222 nan 8.360 nan 0.000 0.459 293 F N 1.949 121.803 119.950 -0.161 0.000 2.102 293 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 293 F C 2.059 177.771 175.800 -0.147 0.000 1.105 293 F CA 1.220 58.962 58.000 -0.430 0.000 1.239 293 F CB -0.188 38.279 39.000 -0.888 0.000 0.991 293 F HN -0.130 nan 8.300 nan 0.000 0.474 294 L N -0.107 120.981 121.223 -0.225 0.000 2.027 294 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 294 L C 2.451 179.074 176.870 -0.412 0.000 1.074 294 L CA 1.645 56.243 54.840 -0.404 0.000 0.745 294 L CB -0.762 40.950 42.059 -0.579 0.000 0.898 294 L HN 0.151 nan 8.230 nan 0.000 0.433 295 E N 0.124 120.068 120.200 -0.427 0.000 2.072 295 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 295 E C 1.649 178.238 176.600 -0.018 0.000 0.982 295 E CA 1.148 57.360 56.400 -0.313 0.000 0.803 295 E CB 0.014 29.372 29.700 -0.571 0.000 0.755 295 E HN 0.596 nan 8.360 nan 0.000 0.453 296 N N -1.291 117.417 118.700 0.012 0.000 2.392 296 N HA -0.006 4.733 4.740 -0.001 0.000 0.177 296 N C 0.755 176.173 175.510 -0.154 0.000 1.066 296 N CA 0.333 53.395 53.050 0.021 0.000 0.895 296 N CB 0.384 38.953 38.487 0.136 0.000 0.988 296 N HN 0.077 nan 8.380 nan 0.000 0.457 297 Y N -0.161 120.038 120.300 -0.168 0.000 2.697 297 Y HA 0.207 4.756 4.550 -0.001 0.000 0.268 297 Y C 1.736 177.440 175.900 -0.326 0.000 1.092 297 Y CA -0.307 57.658 58.100 -0.225 0.000 1.304 297 Y CB -0.501 37.809 38.460 -0.251 0.000 1.446 297 Y HN -0.117 nan 8.280 nan 0.000 0.491 298 L N 0.375 121.370 121.223 -0.381 0.000 2.005 298 L HA 0.004 4.343 4.340 -0.001 0.000 0.207 298 L C 0.900 177.690 176.870 -0.133 0.000 1.072 298 L CA 1.790 56.456 54.840 -0.290 0.000 0.744 298 L CB -0.676 41.190 42.059 -0.322 0.000 0.895 298 L HN 0.139 nan 8.230 nan 0.000 0.433 299 L N 1.338 122.511 121.223 -0.083 0.000 2.650 299 L HA 0.144 4.483 4.340 -0.001 0.000 0.239 299 L C -0.067 176.792 176.870 -0.017 0.000 1.412 299 L CA -0.030 54.810 54.840 0.001 0.000 1.219 299 L CB -1.486 40.662 42.059 0.149 0.000 1.534 299 L HN 0.433 nan 8.230 nan 0.000 0.430 300 T N -6.342 108.161 114.554 -0.085 0.000 2.883 300 T HA 0.288 4.637 4.350 -0.001 0.000 0.296 300 T C 0.541 175.136 174.700 -0.175 0.000 1.117 300 T CA -0.871 61.167 62.100 -0.103 0.000 1.006 300 T CB 2.125 70.922 68.868 -0.117 0.000 1.191 300 T HN -0.050 nan 8.240 nan 0.000 0.508 301 D N 0.569 120.872 120.400 -0.162 0.000 2.104 301 D HA -0.078 4.562 4.640 -0.001 0.000 0.194 301 D C 1.825 177.910 176.300 -0.359 0.000 0.994 301 D CA 1.497 55.337 54.000 -0.266 0.000 0.830 301 D CB 0.006 40.760 40.800 -0.077 0.000 0.959 301 D HN 0.776 nan 8.370 nan 0.000 0.452 302 E N 0.075 120.157 120.200 -0.197 0.000 2.106 302 E HA -0.071 4.278 4.350 -0.001 0.000 0.192 302 E C 2.164 178.669 176.600 -0.157 0.000 0.984 302 E CA 0.950 57.259 56.400 -0.150 0.000 0.806 302 E CB -0.170 29.478 29.700 -0.085 0.000 0.750 302 E HN 0.282 nan 8.360 nan 0.000 0.458 303 G N 1.337 110.041 108.800 -0.161 0.000 2.414 303 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.215 303 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.215 303 G C 1.581 176.387 174.900 -0.157 0.000 1.188 303 G CA 0.332 45.357 45.100 -0.125 0.000 0.783 303 G HN 0.073 nan 8.290 nan 0.000 0.537 304 L N 0.293 121.359 121.223 -0.261 0.000 2.131 304 L HA -0.039 4.300 4.340 -0.001 0.000 0.210 304 L C 2.733 179.427 176.870 -0.295 0.000 1.092 304 L CA 1.400 56.081 54.840 -0.265 0.000 0.759 304 L CB -0.375 41.486 42.059 -0.331 0.000 0.903 304 L HN 0.388 nan 8.230 nan 0.000 0.435 305 E N 0.640 120.552 120.200 -0.480 0.000 2.077 305 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 305 E C 2.241 178.818 176.600 -0.038 0.000 0.989 305 E CA 1.235 57.515 56.400 -0.200 0.000 0.800 305 E CB 0.025 29.621 29.700 -0.173 0.000 0.746 305 E HN 0.445 nan 8.360 nan 0.000 0.452 306 A N 0.474 123.259 122.820 -0.058 0.000 1.883 306 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 306 A C 2.401 179.983 177.584 -0.003 0.000 1.186 306 A CA 1.635 53.664 52.037 -0.013 0.000 0.624 306 A CB -0.684 18.313 19.000 -0.004 0.000 0.822 306 A HN 0.236 nan 8.150 nan 0.000 0.444 307 V N 0.924 120.831 119.914 -0.011 0.000 2.307 307 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 307 V C 2.466 178.574 176.094 0.022 0.000 1.045 307 V CA 1.996 64.292 62.300 -0.008 0.000 1.024 307 V CB -0.964 30.851 31.823 -0.014 0.000 0.651 307 V HN 0.723 nan 8.190 nan 0.000 0.449 308 N N 0.561 119.303 118.700 0.070 0.000 2.149 308 N HA -0.247 4.492 4.740 -0.001 0.000 0.188 308 N C 2.011 177.587 175.510 0.111 0.000 1.019 308 N CA 1.673 54.801 53.050 0.129 0.000 0.857 308 N CB -0.062 38.581 38.487 0.261 0.000 0.997 308 N HN 0.503 nan 8.380 nan 0.000 0.426 309 K N 0.437 120.890 120.400 0.088 0.000 2.147 309 K HA -0.171 4.148 4.320 -0.001 0.000 0.205 309 K C 1.535 178.163 176.600 0.046 0.000 1.049 309 K CA 1.469 57.800 56.287 0.074 0.000 0.936 309 K CB -0.082 32.451 32.500 0.055 0.000 0.722 309 K HN 0.110 nan 8.250 nan 0.000 0.446 310 D N 0.192 120.600 120.400 0.014 0.000 2.106 310 D HA -0.039 4.600 4.640 -0.001 0.000 0.203 310 D C -0.209 176.083 176.300 -0.013 0.000 0.977 310 D CA 1.236 55.217 54.000 -0.031 0.000 0.844 310 D CB 0.427 41.172 40.800 -0.092 0.000 1.002 310 D HN -0.088 nan 8.370 nan 0.000 0.461 311 K N 0.309 120.712 120.400 0.005 0.000 2.565 311 K HA 0.369 4.688 4.320 -0.001 0.000 0.249 311 K C -2.710 173.925 176.600 0.058 0.000 0.958 311 K CA -2.069 54.242 56.287 0.040 0.000 0.806 311 K CB 2.063 34.582 32.500 0.031 0.000 1.194 311 K HN -0.063 nan 8.250 nan 0.000 0.434 312 P HA 0.042 nan 4.420 nan 0.000 0.261 312 P C 0.589 177.872 177.300 -0.030 0.000 1.173 312 P CA 0.212 63.332 63.100 0.032 0.000 0.760 312 P CB 0.522 32.232 31.700 0.016 0.000 0.783 313 L N 2.307 123.553 121.223 0.037 0.000 2.446 313 L HA 0.161 4.500 4.340 -0.001 0.000 0.219 313 L C 1.561 178.437 176.870 0.010 0.000 1.116 313 L CA 0.945 55.819 54.840 0.057 0.000 0.844 313 L CB -0.753 41.375 42.059 0.115 0.000 0.970 313 L HN 0.734 nan 8.230 nan 0.000 0.457 314 G N 0.150 108.916 108.800 -0.056 0.000 2.488 314 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.237 314 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.237 314 G C -0.117 174.817 174.900 0.058 0.000 1.209 314 G CA -0.328 44.738 45.100 -0.056 0.000 0.929 314 G HN 0.409 nan 8.290 nan 0.000 0.578 315 A N 0.280 123.145 122.820 0.075 0.000 2.354 315 A HA 0.693 5.012 4.320 -0.001 0.000 0.281 315 A C 0.872 178.524 177.584 0.113 0.000 1.174 315 A CA 0.605 52.695 52.037 0.089 0.000 0.828 315 A CB 0.043 19.097 19.000 0.089 0.000 1.099 315 A HN 2.272 nan 8.150 nan 0.000 0.516 316 V N 0.422 120.416 119.914 0.132 0.000 2.904 316 V HA 0.661 4.781 4.120 -0.001 0.000 0.305 316 V C 1.166 177.371 176.094 0.185 0.000 1.067 316 V CA 0.071 62.467 62.300 0.159 0.000 1.044 316 V CB 0.916 32.880 31.823 0.235 0.000 1.050 316 V HN 1.120 nan 8.190 nan 0.000 0.475 317 A N 2.441 125.310 122.820 0.082 0.000 2.067 317 A HA 0.200 4.519 4.320 -0.001 0.000 0.217 317 A C 1.166 178.691 177.584 -0.098 0.000 1.156 317 A CA 0.581 52.619 52.037 0.002 0.000 0.683 317 A CB -0.472 18.400 19.000 -0.214 0.000 0.808 317 A HN 0.980 nan 8.150 nan 0.000 0.455 318 L N 1.040 122.229 121.223 -0.056 0.000 2.385 318 L HA 0.183 4.523 4.340 -0.001 0.000 0.281 318 L C 1.048 177.838 176.870 -0.133 0.000 1.106 318 L CA 0.115 54.883 54.840 -0.120 0.000 0.856 318 L CB 0.202 42.249 42.059 -0.019 0.000 1.186 318 L HN 0.277 nan 8.230 nan 0.000 0.453 319 K N 1.684 121.850 120.400 -0.389 0.000 2.034 319 K HA -0.243 4.077 4.320 -0.001 0.000 0.214 319 K C 2.025 178.583 176.600 -0.070 0.000 1.051 319 K CA 2.050 58.109 56.287 -0.380 0.000 0.931 319 K CB -0.353 31.876 32.500 -0.451 0.000 0.715 319 K HN 0.902 nan 8.250 nan 0.000 0.446 320 S N 0.426 116.097 115.700 -0.047 0.000 2.387 320 S HA -0.248 4.222 4.470 -0.001 0.000 0.230 320 S C 2.073 176.744 174.600 0.119 0.000 1.035 320 S CA 1.349 59.565 58.200 0.028 0.000 1.014 320 S CB -0.605 62.603 63.200 0.014 0.000 0.836 320 S HN 0.378 nan 8.310 nan 0.000 0.466 321 Y N 2.269 122.562 120.300 -0.013 0.000 2.314 321 Y HA 0.177 4.727 4.550 -0.001 0.000 0.294 321 Y C 2.451 178.383 175.900 0.054 0.000 1.119 321 Y CA 1.176 59.287 58.100 0.018 0.000 1.179 321 Y CB -0.654 37.814 38.460 0.013 0.000 1.025 321 Y HN 0.317 nan 8.280 nan 0.000 0.541 322 E N 0.838 121.064 120.200 0.043 0.000 2.118 322 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 322 E C 1.817 178.419 176.600 0.003 0.000 0.992 322 E CA 1.756 58.171 56.400 0.026 0.000 0.804 322 E CB -0.152 29.704 29.700 0.260 0.000 0.741 322 E HN 0.418 nan 8.360 nan 0.000 0.458 323 E N 0.437 120.663 120.200 0.043 0.000 2.160 323 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 323 E C 1.798 178.391 176.600 -0.012 0.000 0.991 323 E CA 1.467 57.886 56.400 0.033 0.000 0.810 323 E CB -0.076 29.651 29.700 0.045 0.000 0.742 323 E HN 0.462 nan 8.360 nan 0.000 0.466 324 E N -0.547 119.621 120.200 -0.052 0.000 2.216 324 E HA -0.025 4.324 4.350 -0.001 0.000 0.192 324 E C 1.542 178.063 176.600 -0.131 0.000 0.988 324 E CA 0.445 56.802 56.400 -0.071 0.000 0.834 324 E CB 0.126 29.806 29.700 -0.033 0.000 0.772 324 E HN 0.263 nan 8.360 nan 0.000 0.479 325 L N 0.058 121.155 121.223 -0.209 0.000 2.529 325 L HA 0.180 4.519 4.340 -0.001 0.000 0.223 325 L C 2.290 179.121 176.870 -0.065 0.000 1.113 325 L CA 0.001 54.740 54.840 -0.167 0.000 0.861 325 L CB -0.016 41.892 42.059 -0.251 0.000 1.012 325 L HN 0.084 nan 8.230 nan 0.000 0.461 326 A N 1.744 124.537 122.820 -0.045 0.000 1.972 326 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 326 A C 2.315 179.888 177.584 -0.020 0.000 1.169 326 A CA 1.880 53.907 52.037 -0.016 0.000 0.635 326 A CB -0.335 18.665 19.000 -0.001 0.000 0.810 326 A HN 0.546 nan 8.150 nan 0.000 0.446 327 K N -0.264 120.121 120.400 -0.026 0.000 2.211 327 K HA -0.103 4.217 4.320 -0.001 0.000 0.203 327 K C 0.161 176.738 176.600 -0.039 0.000 1.050 327 K CA 0.932 57.203 56.287 -0.028 0.000 0.945 327 K CB -0.350 32.135 32.500 -0.025 0.000 0.732 327 K HN 0.270 nan 8.250 nan 0.000 0.451 328 D N 2.688 123.065 120.400 -0.039 0.000 2.401 328 D HA 0.027 4.666 4.640 -0.001 0.000 0.254 328 D C -1.302 174.954 176.300 -0.073 0.000 1.192 328 D CA -2.132 51.833 54.000 -0.059 0.000 0.885 328 D CB 1.393 42.173 40.800 -0.034 0.000 1.147 328 D HN 0.038 nan 8.370 nan 0.000 0.478 329 P HA -0.143 nan 4.420 nan 0.000 0.220 329 P C 1.038 178.256 177.300 -0.135 0.000 1.148 329 P CA 0.883 63.916 63.100 -0.111 0.000 0.803 329 P CB 0.411 32.032 31.700 -0.131 0.000 0.782 330 R N -0.758 119.598 120.500 -0.239 0.000 2.115 330 R HA 0.000 4.339 4.340 -0.001 0.000 0.230 330 R C 2.383 178.671 176.300 -0.019 0.000 1.111 330 R CA 0.878 56.760 56.100 -0.364 0.000 0.976 330 R CB -0.490 29.181 30.300 -1.048 0.000 0.870 330 R HN 0.202 nan 8.270 nan 0.000 0.445 331 I N 0.587 121.196 120.570 0.065 0.000 2.406 331 I HA -0.097 4.072 4.170 -0.001 0.000 0.249 331 I C 2.446 178.614 176.117 0.085 0.000 1.122 331 I CA 0.972 62.375 61.300 0.172 0.000 1.431 331 I CB -1.248 36.821 38.000 0.115 0.000 1.087 331 I HN 0.107 nan 8.210 nan 0.000 0.424 332 A N 1.105 123.939 122.820 0.024 0.000 1.902 332 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 332 A C 2.563 180.155 177.584 0.014 0.000 1.181 332 A CA 1.932 53.972 52.037 0.005 0.000 0.623 332 A CB -0.673 18.316 19.000 -0.019 0.000 0.818 332 A HN 0.396 nan 8.150 nan 0.000 0.443 333 A N -1.125 121.707 122.820 0.019 0.000 1.930 333 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 333 A C 2.282 179.904 177.584 0.064 0.000 1.175 333 A CA 2.168 54.222 52.037 0.029 0.000 0.627 333 A CB -1.183 17.830 19.000 0.021 0.000 0.815 333 A HN 0.420 nan 8.150 nan 0.000 0.443 334 T N 0.251 114.876 114.554 0.119 0.000 2.746 334 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 334 T C 1.924 176.667 174.700 0.072 0.000 1.039 334 T CA 1.859 64.037 62.100 0.129 0.000 1.142 334 T CB -0.323 68.659 68.868 0.191 0.000 0.866 334 T HN 0.464 nan 8.240 nan 0.000 0.444 335 M N 0.644 120.275 119.600 0.050 0.000 2.175 335 M HA -0.044 4.435 4.480 -0.001 0.000 0.264 335 M C 2.450 178.746 176.300 -0.006 0.000 1.063 335 M CA 1.334 56.640 55.300 0.010 0.000 1.119 335 M CB -0.319 32.274 32.600 -0.011 0.000 1.377 335 M HN 0.281 nan 8.290 nan 0.000 0.415 336 E N 0.698 120.899 120.200 0.000 0.000 2.072 336 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 336 E C 1.688 178.287 176.600 -0.002 0.000 0.985 336 E CA 1.056 57.451 56.400 -0.010 0.000 0.801 336 E CB 0.142 29.836 29.700 -0.010 0.000 0.750 336 E HN 0.460 nan 8.360 nan 0.000 0.452 337 N N 0.304 119.013 118.700 0.014 0.000 2.216 337 N HA -0.108 4.631 4.740 -0.001 0.000 0.183 337 N C 1.688 177.216 175.510 0.030 0.000 1.017 337 N CA 1.088 54.151 53.050 0.020 0.000 0.861 337 N CB -0.217 38.287 38.487 0.028 0.000 0.986 337 N HN 0.198 nan 8.380 nan 0.000 0.428 338 A N 1.524 124.364 122.820 0.034 0.000 1.877 338 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 338 A C 2.121 179.711 177.584 0.011 0.000 1.186 338 A CA 1.299 53.363 52.037 0.044 0.000 0.620 338 A CB -0.624 18.400 19.000 0.041 0.000 0.822 338 A HN 0.344 nan 8.150 nan 0.000 0.443 339 Q N -0.538 119.247 119.800 -0.025 0.000 2.226 339 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 339 Q C 1.795 177.781 176.000 -0.023 0.000 0.975 339 Q CA 1.527 57.301 55.803 -0.049 0.000 0.866 339 Q CB -0.155 28.544 28.738 -0.065 0.000 0.915 339 Q HN 0.645 nan 8.270 nan 0.000 0.440 340 K N -0.066 120.331 120.400 -0.006 0.000 2.365 340 K HA 0.031 4.350 4.320 -0.001 0.000 0.197 340 K C 1.074 177.682 176.600 0.014 0.000 1.042 340 K CA 0.531 56.818 56.287 -0.001 0.000 0.987 340 K CB 0.308 32.808 32.500 0.000 0.000 0.779 340 K HN 0.140 nan 8.250 nan 0.000 0.484 341 G N 1.401 110.223 108.800 0.037 0.000 2.695 341 G HA2 0.262 4.221 3.960 -0.001 0.000 0.213 341 G HA3 0.262 4.221 3.960 -0.001 0.000 0.213 341 G C -0.932 174.026 174.900 0.097 0.000 1.406 341 G CA -0.463 44.679 45.100 0.070 0.000 1.049 341 G HN 0.229 nan 8.290 nan 0.000 0.573 342 E N -1.446 118.864 120.200 0.183 0.000 2.366 342 E HA 0.463 4.812 4.350 -0.001 0.000 0.278 342 E C -1.027 175.804 176.600 0.385 0.000 0.923 342 E CA -0.908 55.631 56.400 0.232 0.000 0.761 342 E CB 1.861 31.696 29.700 0.226 0.000 1.231 342 E HN 0.341 nan 8.360 nan 0.000 0.443 343 I N 2.598 123.349 120.570 0.301 0.000 2.618 343 I HA 0.012 4.182 4.170 -0.001 0.000 0.284 343 I C 0.774 177.119 176.117 0.381 0.000 1.146 343 I CA 0.143 61.645 61.300 0.337 0.000 1.425 343 I CB 0.239 38.384 38.000 0.242 0.000 1.383 343 I HN 0.466 nan 8.210 nan 0.000 0.562 344 M N 8.097 127.889 119.600 0.320 0.000 2.248 344 M HA 0.184 4.664 4.480 -0.001 0.000 0.337 344 M C -2.037 174.271 176.300 0.013 0.000 1.121 344 M CA -1.251 53.951 55.300 -0.163 0.000 1.155 344 M CB 0.129 32.467 32.600 -0.438 0.000 1.514 344 M HN 0.305 nan 8.290 nan 0.000 0.452 345 P HA 0.117 nan 4.420 nan 0.000 0.276 345 P C -0.813 176.423 177.300 -0.106 0.000 1.261 345 P CA -0.219 62.767 63.100 -0.190 0.000 0.800 345 P CB 0.370 31.554 31.700 -0.859 0.000 1.066 346 N N -0.022 118.718 118.700 0.066 0.000 2.187 346 N HA 0.057 4.796 4.740 -0.001 0.000 0.212 346 N C 0.667 176.208 175.510 0.053 0.000 1.152 346 N CA -0.425 52.671 53.050 0.077 0.000 0.872 346 N CB -0.886 37.745 38.487 0.241 0.000 1.025 346 N HN 0.415 nan 8.380 nan 0.000 0.514 347 I N -2.392 118.204 120.570 0.043 0.000 2.948 347 I HA 0.180 4.349 4.170 -0.001 0.000 0.290 347 I C -1.507 174.593 176.117 -0.027 0.000 1.226 347 I CA -1.336 60.006 61.300 0.070 0.000 1.413 347 I CB 0.272 38.255 38.000 -0.029 0.000 1.352 347 I HN -0.272 nan 8.210 nan 0.000 0.597 348 P HA -0.196 nan 4.420 nan 0.000 0.218 348 P C 1.317 178.603 177.300 -0.025 0.000 1.148 348 P CA 1.243 64.319 63.100 -0.041 0.000 0.822 348 P CB 0.042 31.740 31.700 -0.003 0.000 0.784 349 Q N -1.435 118.329 119.800 -0.060 0.000 2.437 349 Q HA -0.059 4.280 4.340 -0.001 0.000 0.210 349 Q C 1.820 177.905 176.000 0.140 0.000 0.972 349 Q CA 1.039 56.828 55.803 -0.023 0.000 0.903 349 Q CB -0.786 27.794 28.738 -0.264 0.000 0.967 349 Q HN 0.081 nan 8.270 nan 0.000 0.486 350 M N -0.459 119.192 119.600 0.086 0.000 2.202 350 M HA -0.159 4.320 4.480 -0.001 0.000 0.262 350 M C 2.086 178.530 176.300 0.241 0.000 1.063 350 M CA 1.853 57.226 55.300 0.121 0.000 1.097 350 M CB -1.287 31.308 32.600 -0.009 0.000 1.382 350 M HN 0.382 nan 8.290 nan 0.000 0.413 351 S N 0.302 116.122 115.700 0.201 0.000 2.383 351 S HA -0.027 4.442 4.470 -0.001 0.000 0.227 351 S C 2.117 176.873 174.600 0.259 0.000 1.026 351 S CA 1.111 59.453 58.200 0.237 0.000 0.981 351 S CB -0.636 62.629 63.200 0.108 0.000 0.818 351 S HN 0.436 nan 8.310 nan 0.000 0.472 352 A N 1.319 124.274 122.820 0.224 0.000 1.930 352 A HA 0.101 4.420 4.320 -0.001 0.000 0.217 352 A C 1.956 179.704 177.584 0.274 0.000 1.175 352 A CA 1.347 53.527 52.037 0.237 0.000 0.627 352 A CB -1.058 18.066 19.000 0.207 0.000 0.815 352 A HN 0.617 nan 8.150 nan 0.000 0.443 353 F N -0.809 119.212 119.950 0.119 0.000 2.102 353 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 353 F C 2.037 177.813 175.800 -0.039 0.000 1.105 353 F CA 1.689 59.645 58.000 -0.073 0.000 1.239 353 F CB -0.583 38.205 39.000 -0.354 0.000 0.991 353 F HN 0.387 nan 8.300 nan 0.000 0.474 354 W N -1.240 120.013 121.300 -0.079 0.000 2.358 354 W HA -0.229 4.430 4.660 -0.001 0.000 0.303 354 W C 2.457 178.921 176.519 -0.092 0.000 1.208 354 W CA 1.149 58.379 57.345 -0.191 0.000 1.274 354 W CB -0.813 28.678 29.460 0.052 0.000 1.138 354 W HN 0.167 nan 8.180 nan 0.000 0.515 355 Y N 1.021 121.416 120.300 0.158 0.000 2.181 355 Y HA -0.228 4.321 4.550 -0.001 0.000 0.288 355 Y C 2.320 178.240 175.900 0.033 0.000 1.146 355 Y CA 1.952 60.107 58.100 0.091 0.000 1.164 355 Y CB -0.945 37.564 38.460 0.081 0.000 0.982 355 Y HN -0.086 nan 8.280 nan 0.000 0.515 356 A N -0.692 122.143 122.820 0.025 0.000 1.883 356 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 356 A C 2.342 179.838 177.584 -0.147 0.000 1.186 356 A CA 2.306 54.300 52.037 -0.072 0.000 0.624 356 A CB -1.342 17.650 19.000 -0.014 0.000 0.822 356 A HN 0.313 nan 8.150 nan 0.000 0.444 357 V N -0.052 119.730 119.914 -0.220 0.000 2.427 357 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 357 V C 2.605 178.683 176.094 -0.027 0.000 1.051 357 V CA 2.100 64.314 62.300 -0.142 0.000 1.048 357 V CB -0.857 30.806 31.823 -0.267 0.000 0.666 357 V HN 0.667 nan 8.190 nan 0.000 0.456 358 R N 0.192 120.678 120.500 -0.023 0.000 2.080 358 R HA -0.192 4.147 4.340 -0.001 0.000 0.236 358 R C 2.355 178.604 176.300 -0.085 0.000 1.137 358 R CA 2.313 58.408 56.100 -0.008 0.000 0.943 358 R CB -0.563 29.724 30.300 -0.021 0.000 0.846 358 R HN 0.517 nan 8.270 nan 0.000 0.431 359 T N 0.665 115.093 114.554 -0.209 0.000 2.746 359 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 359 T C 1.824 176.467 174.700 -0.096 0.000 1.039 359 T CA 1.343 63.324 62.100 -0.198 0.000 1.142 359 T CB -0.335 68.355 68.868 -0.296 0.000 0.866 359 T HN 0.487 nan 8.240 nan 0.000 0.444 360 A N 1.058 123.834 122.820 -0.072 0.000 1.883 360 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 360 A C 2.608 180.184 177.584 -0.013 0.000 1.186 360 A CA 1.558 53.576 52.037 -0.033 0.000 0.624 360 A CB -1.102 17.887 19.000 -0.018 0.000 0.822 360 A HN 0.348 nan 8.150 nan 0.000 0.444 361 V N 0.180 120.099 119.914 0.008 0.000 2.295 361 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 361 V C 2.443 178.539 176.094 0.004 0.000 1.049 361 V CA 2.071 64.386 62.300 0.025 0.000 1.024 361 V CB -0.686 31.182 31.823 0.076 0.000 0.648 361 V HN 0.566 nan 8.190 nan 0.000 0.447 362 I N 0.403 120.970 120.570 -0.005 0.000 2.226 362 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 362 I C 2.372 178.476 176.117 -0.021 0.000 1.100 362 I CA 1.480 62.771 61.300 -0.015 0.000 1.374 362 I CB -0.493 37.495 38.000 -0.021 0.000 1.057 362 I HN 0.360 nan 8.210 nan 0.000 0.413 363 N N 1.093 119.778 118.700 -0.025 0.000 2.120 363 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 363 N C 1.843 177.342 175.510 -0.018 0.000 1.024 363 N CA 1.633 54.670 53.050 -0.022 0.000 0.852 363 N CB -0.388 38.085 38.487 -0.024 0.000 1.003 363 N HN 0.355 nan 8.380 nan 0.000 0.424 364 A N 0.721 123.531 122.820 -0.017 0.000 1.897 364 A HA 0.153 4.472 4.320 -0.001 0.000 0.215 364 A C 2.313 179.885 177.584 -0.021 0.000 1.181 364 A CA 1.652 53.680 52.037 -0.016 0.000 0.620 364 A CB -0.825 18.167 19.000 -0.014 0.000 0.821 364 A HN 0.285 nan 8.150 nan 0.000 0.443 365 A N 0.377 123.184 122.820 -0.022 0.000 1.933 365 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 365 A C 2.389 179.955 177.584 -0.031 0.000 1.175 365 A CA 2.263 54.282 52.037 -0.030 0.000 0.628 365 A CB -0.815 18.165 19.000 -0.034 0.000 0.814 365 A HN 1.011 nan 8.150 nan 0.000 0.444 366 S N -2.186 113.499 115.700 -0.025 0.000 2.558 366 S HA 0.373 4.843 4.470 -0.001 0.000 0.217 366 S C 1.414 176.002 174.600 -0.020 0.000 0.975 366 S CA 1.062 59.248 58.200 -0.023 0.000 0.912 366 S CB -0.202 62.986 63.200 -0.020 0.000 0.776 366 S HN 1.933 nan 8.310 nan 0.000 0.526 367 G N 1.835 110.623 108.800 -0.020 0.000 2.159 367 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.256 367 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.256 367 G C 0.885 175.777 174.900 -0.013 0.000 0.977 367 G CA 0.303 45.393 45.100 -0.017 0.000 0.652 367 G HN 0.529 nan 8.290 nan 0.000 0.531 368 R N -0.410 120.082 120.500 -0.012 0.000 2.189 368 R HA 0.109 4.449 4.340 -0.001 0.000 0.218 368 R C 1.115 177.411 176.300 -0.008 0.000 1.074 368 R CA 1.204 57.298 56.100 -0.010 0.000 0.991 368 R CB 0.087 30.381 30.300 -0.010 0.000 0.883 368 R HN 0.582 nan 8.270 nan 0.000 0.457 369 Q N -0.757 119.037 119.800 -0.009 0.000 2.482 369 Q HA 0.164 4.503 4.340 -0.001 0.000 0.286 369 Q C -0.953 175.042 176.000 -0.007 0.000 1.007 369 Q CA -0.613 55.187 55.803 -0.006 0.000 0.801 369 Q CB 2.486 31.220 28.738 -0.007 0.000 1.455 369 Q HN 0.075 nan 8.270 nan 0.000 0.398 370 T N -2.377 112.174 114.554 -0.004 0.000 2.860 370 T HA 0.166 4.515 4.350 -0.001 0.000 0.299 370 T C 1.276 175.974 174.700 -0.004 0.000 1.045 370 T CA -0.598 61.500 62.100 -0.003 0.000 1.071 370 T CB 0.601 69.469 68.868 0.000 0.000 0.985 370 T HN 0.328 nan 8.240 nan 0.000 0.537 371 V N 1.446 121.357 119.914 -0.004 0.000 2.287 371 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 371 V C 2.501 178.594 176.094 -0.003 0.000 1.053 371 V CA 2.165 64.462 62.300 -0.006 0.000 1.027 371 V CB -0.813 31.006 31.823 -0.006 0.000 0.646 371 V HN 0.881 nan 8.190 nan 0.000 0.447 372 D N -0.095 120.306 120.400 0.001 0.000 2.123 372 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 372 D C 2.207 178.509 176.300 0.004 0.000 0.992 372 D CA 1.482 55.484 54.000 0.003 0.000 0.833 372 D CB -0.212 40.592 40.800 0.006 0.000 0.954 372 D HN 0.582 nan 8.370 nan 0.000 0.455 373 E N 0.466 120.668 120.200 0.003 0.000 2.152 373 E HA 0.004 4.353 4.350 -0.001 0.000 0.192 373 E C 2.104 178.706 176.600 0.003 0.000 0.983 373 E CA 0.693 57.096 56.400 0.005 0.000 0.818 373 E CB 0.010 29.713 29.700 0.005 0.000 0.758 373 E HN 0.182 nan 8.360 nan 0.000 0.467 374 A N 1.328 124.148 122.820 -0.001 0.000 1.877 374 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 374 A C 2.170 179.752 177.584 -0.003 0.000 1.186 374 A CA 1.086 53.120 52.037 -0.005 0.000 0.620 374 A CB -0.579 18.415 19.000 -0.009 0.000 0.822 374 A HN 0.135 nan 8.150 nan 0.000 0.443 375 L N -1.028 120.194 121.223 -0.001 0.000 2.156 375 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 375 L C 2.556 179.430 176.870 0.006 0.000 1.095 375 L CA 1.566 56.407 54.840 0.002 0.000 0.770 375 L CB -0.372 41.686 42.059 -0.001 0.000 0.914 375 L HN 0.364 nan 8.230 nan 0.000 0.439 376 K N 0.743 121.147 120.400 0.008 0.000 2.032 376 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 376 K C 1.598 178.210 176.600 0.020 0.000 1.048 376 K CA 1.778 58.073 56.287 0.014 0.000 0.927 376 K CB -0.255 32.254 32.500 0.014 0.000 0.712 376 K HN 0.168 nan 8.250 nan 0.000 0.441 377 D N 0.027 120.437 120.400 0.017 0.000 2.144 377 D HA -0.098 4.541 4.640 -0.001 0.000 0.199 377 D C 1.739 178.055 176.300 0.026 0.000 0.984 377 D CA 1.464 55.477 54.000 0.022 0.000 0.834 377 D CB -0.346 40.463 40.800 0.015 0.000 0.955 377 D HN 0.365 nan 8.370 nan 0.000 0.465 378 A N 0.779 123.607 122.820 0.013 0.000 1.933 378 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 378 A C 2.131 179.736 177.584 0.035 0.000 1.175 378 A CA 1.656 53.698 52.037 0.009 0.000 0.628 378 A CB -0.634 18.358 19.000 -0.013 0.000 0.814 378 A HN 0.249 nan 8.150 nan 0.000 0.444 379 Q N -0.205 119.617 119.800 0.036 0.000 2.050 379 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 379 Q C 0.690 176.735 176.000 0.075 0.000 0.980 379 Q CA 1.570 57.403 55.803 0.049 0.000 0.840 379 Q CB -0.325 28.433 28.738 0.032 0.000 0.898 379 Q HN 0.560 nan 8.270 nan 0.000 0.424 380 T N 0.000 114.593 114.554 0.065 0.000 3.816 380 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 380 T CA 0.000 62.144 62.100 0.073 0.000 1.349 380 T CB 0.000 68.903 68.868 0.058 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658