REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ior_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.614 176.600 0.023 0.000 0.988 1 K CA 0.000 56.319 56.287 0.054 0.000 0.838 1 K CB 0.000 32.556 32.500 0.094 0.000 1.064 2 I N -0.826 119.746 120.570 0.002 0.000 2.876 2 I HA 0.578 4.748 4.170 0.001 0.000 0.264 2 I C 1.004 177.104 176.117 -0.029 0.000 1.204 2 I CA 3.450 64.740 61.300 -0.017 0.000 1.485 2 I CB -1.217 36.761 38.000 -0.037 0.000 1.103 2 I HN 2.083 nan 8.210 nan 0.000 0.446 3 E N -1.889 118.300 120.200 -0.018 0.000 0.848 3 E HA 0.578 4.929 4.350 0.001 0.000 0.161 3 E C 0.403 176.994 176.600 -0.016 0.000 2.423 3 E CA 0.551 56.938 56.400 -0.021 0.000 1.436 3 E CB -1.133 28.544 29.700 -0.039 0.000 0.784 3 E HN 2.345 nan 8.360 nan 0.000 0.849 4 E N -1.817 118.372 120.200 -0.018 0.000 6.192 4 E HA 0.481 4.832 4.350 0.001 0.000 0.204 4 E C 0.990 177.584 176.600 -0.010 0.000 1.044 4 E CA 1.358 57.749 56.400 -0.014 0.000 1.434 4 E CB -2.045 27.646 29.700 -0.013 0.000 0.959 4 E HN 2.745 nan 8.360 nan 0.000 0.352 5 G N 0.287 109.082 108.800 -0.008 0.000 2.159 5 G HA2 -0.006 3.954 3.960 0.001 0.000 0.227 5 G HA3 -0.006 3.954 3.960 0.001 0.000 0.227 5 G C 0.328 175.227 174.900 -0.003 0.000 0.986 5 G CA 0.919 46.016 45.100 -0.005 0.000 0.651 5 G HN 1.945 nan 8.290 nan 0.000 0.523 6 K N -0.938 119.459 120.400 -0.005 0.000 2.548 6 K HA 0.846 5.166 4.320 0.001 0.000 0.282 6 K C -0.949 175.638 176.600 -0.022 0.000 1.006 6 K CA -1.330 54.954 56.287 -0.004 0.000 0.892 6 K CB 1.404 33.902 32.500 -0.004 0.000 1.499 6 K HN 0.172 nan 8.250 nan 0.000 0.433 7 L N 1.232 122.428 121.223 -0.046 0.000 2.342 7 L HA 0.722 5.062 4.340 0.001 0.000 0.271 7 L C -0.902 175.921 176.870 -0.079 0.000 1.008 7 L CA -1.404 53.376 54.840 -0.100 0.000 0.818 7 L CB 1.951 43.870 42.059 -0.233 0.000 1.296 7 L HN 0.540 nan 8.230 nan 0.000 0.427 8 V N 3.851 123.730 119.914 -0.059 0.000 2.686 8 V HA 0.606 4.726 4.120 0.001 0.000 0.306 8 V C -0.981 175.132 176.094 0.032 0.000 1.065 8 V CA -0.234 62.075 62.300 0.015 0.000 0.894 8 V CB 2.121 33.985 31.823 0.070 0.000 1.004 8 V HN 0.614 nan 8.190 nan 0.000 0.424 9 I N 6.076 126.738 120.570 0.154 0.000 2.509 9 I HA 0.554 4.725 4.170 0.001 0.000 0.293 9 I C -1.126 175.307 176.117 0.527 0.000 1.020 9 I CA -0.438 61.016 61.300 0.256 0.000 1.088 9 I CB 2.078 40.255 38.000 0.296 0.000 1.267 9 I HN 0.550 nan 8.210 nan 0.000 0.430 10 W N 6.708 128.112 121.300 0.173 0.000 2.551 10 W HA 0.786 5.446 4.660 0.001 0.000 0.330 10 W C -0.352 176.345 176.519 0.296 0.000 1.063 10 W CA -1.168 56.279 57.345 0.170 0.000 1.222 10 W CB 1.286 30.812 29.460 0.111 0.000 1.349 10 W HN 0.240 nan 8.180 nan 0.000 0.536 11 I N 2.469 123.301 120.570 0.437 0.000 2.828 11 I HA 0.268 4.438 4.170 0.001 0.000 0.295 11 I C -0.834 175.434 176.117 0.252 0.000 1.459 11 I CA -0.731 60.779 61.300 0.350 0.000 1.015 11 I CB 1.698 39.748 38.000 0.084 0.000 1.345 11 I HN 0.284 nan 8.210 nan 0.000 0.449 12 N N 4.032 122.883 118.700 0.252 0.000 2.458 12 N HA 0.193 4.934 4.740 0.001 0.000 0.258 12 N C 1.230 176.809 175.510 0.115 0.000 1.219 12 N CA 1.295 54.472 53.050 0.212 0.000 0.902 12 N CB 1.633 40.176 38.487 0.094 0.000 1.076 12 N HN 0.810 nan 8.380 nan 0.000 0.455 13 G N 2.433 111.352 108.800 0.198 0.000 2.626 13 G HA2 -0.321 3.639 3.960 0.001 0.000 0.224 13 G HA3 -0.321 3.639 3.960 0.001 0.000 0.224 13 G C 0.698 175.618 174.900 0.034 0.000 1.095 13 G CA 1.436 46.592 45.100 0.095 0.000 0.738 13 G HN 0.852 nan 8.290 nan 0.000 0.600 14 D N -0.312 120.126 120.400 0.064 0.000 2.325 14 D HA 0.108 4.748 4.640 0.001 0.000 0.234 14 D C 0.695 177.014 176.300 0.032 0.000 1.122 14 D CA 0.155 54.182 54.000 0.044 0.000 0.850 14 D CB 0.073 40.877 40.800 0.007 0.000 0.921 14 D HN 0.232 nan 8.370 nan 0.000 0.513 15 K N -1.047 119.398 120.400 0.075 0.000 2.378 15 K HA 0.521 4.841 4.320 0.001 0.000 0.244 15 K C 0.701 177.310 176.600 0.015 0.000 1.039 15 K CA -1.116 55.189 56.287 0.030 0.000 0.863 15 K CB 1.177 33.671 32.500 -0.009 0.000 1.326 15 K HN -0.088 nan 8.250 nan 0.000 0.460 16 G N 1.529 110.295 108.800 -0.057 0.000 3.266 16 G HA2 -0.103 3.858 3.960 0.001 0.000 0.238 16 G HA3 -0.103 3.858 3.960 0.001 0.000 0.238 16 G C 0.817 175.643 174.900 -0.124 0.000 1.076 16 G CA 0.190 45.218 45.100 -0.121 0.000 1.804 16 G HN 0.648 nan 8.290 nan 0.000 0.600 17 Y N -1.225 119.000 120.300 -0.126 0.000 2.403 17 Y HA -0.102 4.449 4.550 0.001 0.000 0.291 17 Y C 2.044 177.902 175.900 -0.070 0.000 1.143 17 Y CA 1.162 59.193 58.100 -0.116 0.000 1.257 17 Y CB -0.540 37.848 38.460 -0.120 0.000 0.984 17 Y HN 0.311 nan 8.280 nan 0.000 0.550 18 N N 0.759 119.181 118.700 -0.463 0.000 2.135 18 N HA -0.049 4.692 4.740 0.001 0.000 0.186 18 N C 2.249 177.686 175.510 -0.122 0.000 1.027 18 N CA 1.120 53.992 53.050 -0.298 0.000 0.849 18 N CB -0.548 37.704 38.487 -0.392 0.000 1.002 18 N HN 0.523 nan 8.380 nan 0.000 0.425 19 G N 1.362 110.090 108.800 -0.121 0.000 2.446 19 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 19 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 19 G C 1.456 176.344 174.900 -0.019 0.000 1.168 19 G CA 0.569 45.634 45.100 -0.058 0.000 0.771 19 G HN 0.156 nan 8.290 nan 0.000 0.551 20 L N 1.404 122.611 121.223 -0.025 0.000 2.042 20 L HA 0.091 4.432 4.340 0.001 0.000 0.210 20 L C 3.097 180.022 176.870 0.091 0.000 1.076 20 L CA 2.212 57.066 54.840 0.024 0.000 0.749 20 L CB -0.745 41.292 42.059 -0.037 0.000 0.893 20 L HN 0.249 nan 8.230 nan 0.000 0.432 21 A N -1.056 121.810 122.820 0.076 0.000 1.883 21 A HA -0.191 4.129 4.320 0.001 0.000 0.217 21 A C 2.136 179.772 177.584 0.086 0.000 1.186 21 A CA 1.714 53.807 52.037 0.092 0.000 0.624 21 A CB -0.608 18.450 19.000 0.096 0.000 0.822 21 A HN 0.513 nan 8.150 nan 0.000 0.444 22 E N -0.090 120.146 120.200 0.061 0.000 2.478 22 E HA -0.035 4.316 4.350 0.001 0.000 0.198 22 E C 1.951 178.615 176.600 0.107 0.000 1.046 22 E CA 0.771 57.212 56.400 0.067 0.000 0.870 22 E CB -0.120 29.601 29.700 0.034 0.000 0.818 22 E HN 0.472 nan 8.360 nan 0.000 0.527 23 V N -0.170 119.827 119.914 0.139 0.000 2.488 23 V HA -0.073 4.048 4.120 0.001 0.000 0.246 23 V C 2.390 178.668 176.094 0.308 0.000 1.046 23 V CA 1.567 63.999 62.300 0.219 0.000 1.053 23 V CB -0.821 31.129 31.823 0.212 0.000 0.679 23 V HN 0.250 nan 8.190 nan 0.000 0.458 24 G N 0.331 109.275 108.800 0.240 0.000 2.440 24 G HA2 -0.346 3.615 3.960 0.001 0.000 0.218 24 G HA3 -0.346 3.615 3.960 0.001 0.000 0.218 24 G C 1.595 176.602 174.900 0.179 0.000 1.154 24 G CA 1.295 46.497 45.100 0.170 0.000 0.767 24 G HN 0.457 nan 8.290 nan 0.000 0.552 25 K N 0.547 121.032 120.400 0.140 0.000 2.147 25 K HA -0.067 4.254 4.320 0.001 0.000 0.205 25 K C 2.310 178.992 176.600 0.137 0.000 1.049 25 K CA 1.472 57.827 56.287 0.112 0.000 0.936 25 K CB -0.126 32.424 32.500 0.084 0.000 0.722 25 K HN 0.253 nan 8.250 nan 0.000 0.446 26 K N -0.288 120.229 120.400 0.195 0.000 2.007 26 K HA -0.065 4.255 4.320 0.001 0.000 0.206 26 K C 1.869 178.643 176.600 0.291 0.000 1.047 26 K CA 1.398 57.828 56.287 0.238 0.000 0.937 26 K CB -0.808 31.862 32.500 0.284 0.000 0.718 26 K HN 0.122 nan 8.250 nan 0.000 0.438 27 F N 2.263 122.280 119.950 0.113 0.000 2.065 27 F HA -0.205 4.322 4.527 0.001 0.000 0.298 27 F C 2.141 177.876 175.800 -0.109 0.000 1.112 27 F CA 2.470 60.357 58.000 -0.189 0.000 1.212 27 F CB -0.687 38.142 39.000 -0.285 0.000 0.975 27 F HN 0.404 nan 8.300 nan 0.000 0.476 28 E N 0.122 120.325 120.200 0.005 0.000 2.273 28 E HA -0.278 4.073 4.350 0.001 0.000 0.198 28 E C 2.140 178.690 176.600 -0.084 0.000 1.002 28 E CA 1.579 57.933 56.400 -0.076 0.000 0.828 28 E CB -0.309 29.405 29.700 0.024 0.000 0.747 28 E HN 0.494 nan 8.360 nan 0.000 0.491 29 K N -0.178 120.207 120.400 -0.026 0.000 2.062 29 K HA -0.095 4.225 4.320 0.001 0.000 0.205 29 K C 0.508 177.090 176.600 -0.030 0.000 1.051 29 K CA 1.518 57.803 56.287 -0.004 0.000 0.941 29 K CB 0.234 32.762 32.500 0.047 0.000 0.719 29 K HN 0.171 nan 8.250 nan 0.000 0.440 30 D N -1.031 119.340 120.400 -0.049 0.000 2.342 30 D HA 0.032 4.672 4.640 0.001 0.000 0.221 30 D C 0.255 176.474 176.300 -0.136 0.000 1.101 30 D CA 0.384 54.360 54.000 -0.040 0.000 0.837 30 D CB 1.047 41.890 40.800 0.071 0.000 0.938 30 D HN 0.142 nan 8.370 nan 0.000 0.508 31 T N -2.625 111.798 114.554 -0.219 0.000 3.417 31 T HA 0.288 4.638 4.350 0.001 0.000 0.279 31 T C 1.455 176.042 174.700 -0.190 0.000 0.918 31 T CA -0.000 61.931 62.100 -0.282 0.000 1.005 31 T CB 0.806 69.303 68.868 -0.619 0.000 1.212 31 T HN 0.078 nan 8.240 nan 0.000 0.510 32 G N 2.119 110.819 108.800 -0.166 0.000 2.182 32 G HA2 -0.167 3.794 3.960 0.001 0.000 0.248 32 G HA3 -0.167 3.794 3.960 0.001 0.000 0.248 32 G C -0.201 174.645 174.900 -0.090 0.000 1.042 32 G CA -0.188 44.854 45.100 -0.098 0.000 0.775 32 G HN 0.510 nan 8.290 nan 0.000 0.501 33 I N 1.108 121.603 120.570 -0.125 0.000 2.448 33 I HA 0.252 4.423 4.170 0.001 0.000 0.281 33 I C 0.623 176.741 176.117 0.003 0.000 1.027 33 I CA -1.013 60.249 61.300 -0.064 0.000 1.111 33 I CB 1.368 39.324 38.000 -0.075 0.000 1.236 33 I HN 0.367 nan 8.210 nan 0.000 0.452 34 K N 5.936 126.339 120.400 0.005 0.000 2.297 34 K HA 0.567 4.888 4.320 0.001 0.000 0.286 34 K C -0.696 175.906 176.600 0.004 0.000 1.053 34 K CA -0.486 55.810 56.287 0.015 0.000 0.940 34 K CB 1.425 33.931 32.500 0.010 0.000 1.019 34 K HN 0.224 nan 8.250 nan 0.000 0.475 35 V N 2.693 122.603 119.914 -0.007 0.000 2.617 35 V HA 0.334 4.454 4.120 0.001 0.000 0.298 35 V C -0.159 175.922 176.094 -0.022 0.000 1.048 35 V CA -0.610 61.641 62.300 -0.082 0.000 0.964 35 V CB 1.712 33.421 31.823 -0.189 0.000 1.004 35 V HN 0.944 nan 8.190 nan 0.000 0.466 36 T N 2.591 117.140 114.554 -0.008 0.000 3.031 36 T HA 0.384 4.735 4.350 0.001 0.000 0.305 36 T C -0.690 174.068 174.700 0.096 0.000 0.985 36 T CA -0.369 61.762 62.100 0.051 0.000 1.008 36 T CB 1.425 70.330 68.868 0.062 0.000 1.005 36 T HN 0.357 nan 8.240 nan 0.000 0.444 37 V N 4.262 124.242 119.914 0.110 0.000 2.364 37 V HA 0.425 4.546 4.120 0.001 0.000 0.272 37 V C 0.187 176.347 176.094 0.111 0.000 1.036 37 V CA -0.590 61.797 62.300 0.144 0.000 0.880 37 V CB 0.774 32.694 31.823 0.163 0.000 0.991 37 V HN 0.814 nan 8.190 nan 0.000 0.460 38 E N 3.385 123.654 120.200 0.116 0.000 2.256 38 E HA 0.574 4.924 4.350 0.001 0.000 0.267 38 E C -0.943 175.586 176.600 -0.118 0.000 0.892 38 E CA -0.822 55.552 56.400 -0.044 0.000 0.775 38 E CB 2.238 31.862 29.700 -0.127 0.000 1.207 38 E HN 1.001 nan 8.360 nan 0.000 0.420 39 H N -0.434 118.409 119.070 -0.379 0.000 2.448 39 H HA 0.357 4.913 4.556 0.001 0.000 0.237 39 H C -2.660 172.464 175.328 -0.340 0.000 1.391 39 H CA -2.060 53.780 56.048 -0.348 0.000 1.477 39 H CB 0.186 29.689 29.762 -0.432 0.000 1.520 39 H HN 0.223 nan 8.280 nan 0.000 0.502 40 P HA 0.081 nan 4.420 nan 0.000 0.274 40 P C -0.005 177.087 177.300 -0.347 0.000 1.256 40 P CA -0.372 62.386 63.100 -0.569 0.000 0.795 40 P CB 1.205 32.464 31.700 -0.735 0.000 1.038 41 D N 0.696 120.936 120.400 -0.266 0.000 2.362 41 D HA -0.042 4.599 4.640 0.001 0.000 0.238 41 D C 0.361 176.608 176.300 -0.090 0.000 1.212 41 D CA 0.219 54.136 54.000 -0.138 0.000 0.902 41 D CB 0.255 40.985 40.800 -0.116 0.000 1.180 41 D HN 0.139 nan 8.370 nan 0.000 0.445 42 K N 1.586 121.970 120.400 -0.027 0.000 3.333 42 K HA -0.196 4.125 4.320 0.001 0.000 0.267 42 K C 1.194 177.763 176.600 -0.052 0.000 0.863 42 K CA 0.407 56.681 56.287 -0.022 0.000 0.646 42 K CB -1.990 30.494 32.500 -0.026 0.000 1.499 42 K HN 0.450 nan 8.250 nan 0.000 0.461 43 L N -0.694 120.503 121.223 -0.043 0.000 2.275 43 L HA -0.056 4.284 4.340 0.001 0.000 0.215 43 L C 1.996 178.853 176.870 -0.021 0.000 1.119 43 L CA 1.793 56.642 54.840 0.014 0.000 0.790 43 L CB -0.360 41.758 42.059 0.098 0.000 0.919 43 L HN 0.310 nan 8.230 nan 0.000 0.443 44 E N 0.221 120.180 120.200 -0.401 0.000 2.427 44 E HA -0.211 4.139 4.350 0.001 0.000 0.196 44 E C 1.402 177.928 176.600 -0.124 0.000 1.028 44 E CA 1.025 57.108 56.400 -0.529 0.000 0.864 44 E CB -0.016 28.788 29.700 -1.494 0.000 0.813 44 E HN 0.651 nan 8.360 nan 0.000 0.514 45 E N 1.200 121.353 120.200 -0.080 0.000 2.102 45 E HA 0.074 4.424 4.350 0.001 0.000 0.190 45 E C 1.845 178.465 176.600 0.035 0.000 0.971 45 E CA 1.035 57.431 56.400 -0.008 0.000 0.821 45 E CB 0.150 29.836 29.700 -0.023 0.000 0.777 45 E HN 0.213 nan 8.360 nan 0.000 0.460 46 K N -0.349 120.090 120.400 0.064 0.000 2.062 46 K HA -0.072 4.248 4.320 0.001 0.000 0.205 46 K C 2.007 178.694 176.600 0.146 0.000 1.051 46 K CA 0.992 57.341 56.287 0.103 0.000 0.941 46 K CB -0.281 32.297 32.500 0.130 0.000 0.719 46 K HN 0.073 nan 8.250 nan 0.000 0.440 47 F N 3.486 123.479 119.950 0.072 0.000 2.063 47 F HA -0.171 4.357 4.527 0.001 0.000 0.298 47 F C -1.144 174.513 175.800 -0.239 0.000 1.109 47 F CA 1.263 59.205 58.000 -0.097 0.000 1.212 47 F CB -0.981 37.877 39.000 -0.236 0.000 0.973 47 F HN -0.010 nan 8.300 nan 0.000 0.480 48 P HA -0.158 nan 4.420 nan 0.000 0.225 48 P C 1.191 178.329 177.300 -0.271 0.000 1.148 48 P CA 1.324 64.189 63.100 -0.391 0.000 0.779 48 P CB -0.096 31.589 31.700 -0.025 0.000 0.780 49 Q N 0.121 119.816 119.800 -0.175 0.000 2.079 49 Q HA -0.088 4.252 4.340 0.001 0.000 0.200 49 Q C 2.124 178.018 176.000 -0.175 0.000 0.974 49 Q CA 1.688 57.414 55.803 -0.128 0.000 0.840 49 Q CB -0.750 27.954 28.738 -0.058 0.000 0.898 49 Q HN 0.253 nan 8.270 nan 0.000 0.430 50 V N -3.880 115.897 119.914 -0.229 0.000 3.125 50 V HA 0.327 4.447 4.120 0.001 0.000 0.249 50 V C 1.889 177.775 176.094 -0.347 0.000 1.113 50 V CA 0.831 63.003 62.300 -0.214 0.000 1.106 50 V CB -0.625 31.142 31.823 -0.093 0.000 0.768 50 V HN 0.178 nan 8.190 nan 0.000 0.468 51 A N 1.106 123.541 122.820 -0.641 0.000 2.076 51 A HA 0.120 4.441 4.320 0.001 0.000 0.220 51 A C 2.225 179.561 177.584 -0.412 0.000 1.160 51 A CA 1.940 53.560 52.037 -0.694 0.000 0.653 51 A CB -0.759 17.451 19.000 -1.317 0.000 0.801 51 A HN 1.056 nan 8.150 nan 0.000 0.455 52 A N -0.668 121.946 122.820 -0.343 0.000 2.238 52 A HA 0.216 4.536 4.320 0.001 0.000 0.208 52 A C 1.676 179.166 177.584 -0.155 0.000 1.177 52 A CA 1.539 53.444 52.037 -0.219 0.000 0.804 52 A CB -0.610 18.279 19.000 -0.184 0.000 0.823 52 A HN 0.707 nan 8.150 nan 0.000 0.482 53 T N -5.653 108.808 114.554 -0.155 0.000 3.091 53 T HA 0.447 4.797 4.350 0.001 0.000 0.277 53 T C 1.001 175.636 174.700 -0.108 0.000 0.996 53 T CA 0.782 62.816 62.100 -0.110 0.000 0.897 53 T CB 0.209 69.024 68.868 -0.090 0.000 1.109 53 T HN 1.559 nan 8.240 nan 0.000 0.534 54 G N 1.179 109.897 108.800 -0.137 0.000 2.204 54 G HA2 -0.104 3.857 3.960 0.001 0.000 0.244 54 G HA3 -0.104 3.857 3.960 0.001 0.000 0.244 54 G C -0.684 174.141 174.900 -0.125 0.000 1.062 54 G CA -0.021 45.005 45.100 -0.124 0.000 0.798 54 G HN 0.579 nan 8.290 nan 0.000 0.496 55 D N -1.145 119.158 120.400 -0.162 0.000 2.781 55 D HA 0.800 5.441 4.640 0.001 0.000 0.295 55 D C 0.891 177.065 176.300 -0.211 0.000 1.143 55 D CA 0.989 54.903 54.000 -0.143 0.000 1.076 55 D CB 1.014 41.757 40.800 -0.095 0.000 1.444 55 D HN 1.409 nan 8.370 nan 0.000 0.567 56 G N -0.068 108.622 108.800 -0.183 0.000 2.512 56 G HA2 -0.062 3.898 3.960 0.001 0.000 0.210 56 G HA3 -0.062 3.898 3.960 0.001 0.000 0.210 56 G C -2.741 171.863 174.900 -0.493 0.000 1.295 56 G CA -0.528 44.345 45.100 -0.378 0.000 0.934 56 G HN 0.495 nan 8.290 nan 0.000 0.554 57 P HA 0.398 nan 4.420 nan 0.000 0.279 57 P C -0.003 177.092 177.300 -0.342 0.000 1.282 57 P CA 0.165 62.830 63.100 -0.726 0.000 0.788 57 P CB 0.732 31.688 31.700 -1.240 0.000 1.139 58 D N -1.066 119.203 120.400 -0.218 0.000 2.183 58 D HA 0.076 4.717 4.640 0.001 0.000 0.205 58 D C 0.632 176.848 176.300 -0.141 0.000 0.962 58 D CA 1.039 54.956 54.000 -0.139 0.000 0.849 58 D CB -0.055 40.687 40.800 -0.096 0.000 0.978 58 D HN 0.367 nan 8.370 nan 0.000 0.488 59 I N -1.629 118.849 120.570 -0.152 0.000 2.865 59 I HA 0.519 4.690 4.170 0.001 0.000 0.302 59 I C -1.939 174.091 176.117 -0.145 0.000 1.140 59 I CA -1.163 60.051 61.300 -0.142 0.000 1.021 59 I CB 2.489 40.448 38.000 -0.068 0.000 1.233 59 I HN -0.239 nan 8.210 nan 0.000 0.427 60 I N 5.708 126.142 120.570 -0.226 0.000 2.499 60 I HA 0.584 4.755 4.170 0.001 0.000 0.288 60 I C -1.844 174.282 176.117 0.015 0.000 1.048 60 I CA -0.200 61.018 61.300 -0.135 0.000 1.062 60 I CB 1.541 39.195 38.000 -0.575 0.000 1.238 60 I HN 0.504 nan 8.210 nan 0.000 0.426 61 F N 7.674 127.795 119.950 0.284 0.000 2.426 61 F HA 0.596 5.124 4.527 0.001 0.000 0.348 61 F C -0.455 175.576 175.800 0.385 0.000 1.124 61 F CA -0.142 58.038 58.000 0.299 0.000 1.008 61 F CB 1.139 40.264 39.000 0.209 0.000 1.139 61 F HN 0.407 nan 8.300 nan 0.000 0.452 62 W N 1.579 122.931 121.300 0.088 0.000 2.926 62 W HA 0.608 5.268 4.660 0.001 0.000 0.361 62 W C -1.482 174.813 176.519 -0.373 0.000 1.195 62 W CA -1.313 55.982 57.345 -0.083 0.000 1.177 62 W CB 1.534 30.997 29.460 0.004 0.000 1.453 62 W HN 0.514 nan 8.180 nan 0.000 0.571 63 A N 1.332 123.955 122.820 -0.327 0.000 2.450 63 A HA 0.186 4.506 4.320 0.001 0.000 0.255 63 A C 1.019 178.410 177.584 -0.321 0.000 1.096 63 A CA 0.885 52.770 52.037 -0.255 0.000 0.778 63 A CB -0.153 18.707 19.000 -0.232 0.000 1.031 63 A HN 0.879 nan 8.150 nan 0.000 0.494 64 H N 1.628 120.470 119.070 -0.380 0.000 2.414 64 H HA -0.318 4.238 4.556 0.001 0.000 0.290 64 H C 1.346 176.602 175.328 -0.120 0.000 1.125 64 H CA 2.130 58.021 56.048 -0.262 0.000 1.207 64 H CB -0.252 29.461 29.762 -0.082 0.000 1.356 64 H HN 0.764 nan 8.280 nan 0.000 0.494 65 D N 0.846 120.695 120.400 -0.918 0.000 2.158 65 D HA -0.254 4.387 4.640 0.001 0.000 0.197 65 D C 2.214 178.341 176.300 -0.287 0.000 0.995 65 D CA 1.518 55.123 54.000 -0.657 0.000 0.846 65 D CB -0.443 40.038 40.800 -0.532 0.000 0.941 65 D HN 0.521 nan 8.370 nan 0.000 0.456 66 R N -1.373 119.004 120.500 -0.206 0.000 2.246 66 R HA 0.071 4.412 4.340 0.001 0.000 0.199 66 R C 1.828 177.916 176.300 -0.354 0.000 0.984 66 R CA 0.012 55.957 56.100 -0.258 0.000 1.015 66 R CB -0.086 30.069 30.300 -0.241 0.000 0.930 66 R HN 0.046 nan 8.270 nan 0.000 0.475 67 F N -0.216 119.544 119.950 -0.316 0.000 2.365 67 F HA 0.094 4.622 4.527 0.001 0.000 0.300 67 F C 2.229 177.927 175.800 -0.170 0.000 1.090 67 F CA 0.881 58.768 58.000 -0.188 0.000 1.408 67 F CB -1.047 37.970 39.000 0.029 0.000 1.060 67 F HN 0.110 nan 8.300 nan 0.000 0.534 68 G N 0.269 109.093 108.800 0.040 0.000 2.514 68 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 68 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 68 G C 2.122 176.899 174.900 -0.205 0.000 1.198 68 G CA 1.042 46.141 45.100 -0.001 0.000 0.780 68 G HN 0.466 nan 8.290 nan 0.000 0.565 69 G N -0.185 108.520 108.800 -0.159 0.000 2.469 69 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 69 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 69 G C 1.656 176.527 174.900 -0.049 0.000 1.150 69 G CA 1.301 46.321 45.100 -0.134 0.000 0.763 69 G HN 0.405 nan 8.290 nan 0.000 0.561 70 Y N 1.202 121.473 120.300 -0.049 0.000 2.089 70 Y HA 0.032 4.583 4.550 0.001 0.000 0.282 70 Y C 3.200 178.999 175.900 -0.168 0.000 1.139 70 Y CA 0.247 58.313 58.100 -0.056 0.000 1.123 70 Y CB -1.327 37.142 38.460 0.015 0.000 0.980 70 Y HN 0.264 nan 8.280 nan 0.000 0.493 71 A N -0.096 122.656 122.820 -0.114 0.000 1.940 71 A HA -0.267 4.053 4.320 0.001 0.000 0.219 71 A C 2.278 179.647 177.584 -0.359 0.000 1.176 71 A CA 1.890 53.762 52.037 -0.275 0.000 0.631 71 A CB -0.861 17.896 19.000 -0.404 0.000 0.814 71 A HN 0.557 nan 8.150 nan 0.000 0.446 72 Q N -0.256 119.243 119.800 -0.502 0.000 2.224 72 Q HA -0.085 4.255 4.340 0.001 0.000 0.203 72 Q C 1.187 177.134 176.000 -0.088 0.000 0.970 72 Q CA 1.512 57.148 55.803 -0.278 0.000 0.865 72 Q CB -0.084 28.556 28.738 -0.164 0.000 0.922 72 Q HN 0.549 nan 8.270 nan 0.000 0.445 73 S N -0.751 114.904 115.700 -0.074 0.000 2.634 73 S HA 0.192 4.662 4.470 0.001 0.000 0.221 73 S C 0.814 175.379 174.600 -0.059 0.000 0.952 73 S CA 0.492 58.667 58.200 -0.043 0.000 0.930 73 S CB 0.451 63.639 63.200 -0.021 0.000 0.780 73 S HN 0.670 nan 8.310 nan 0.000 0.498 74 G N 1.468 110.228 108.800 -0.067 0.000 2.179 74 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 74 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 74 G C 0.613 175.468 174.900 -0.075 0.000 1.010 74 G CA 0.578 45.641 45.100 -0.062 0.000 0.736 74 G HN 0.541 nan 8.290 nan 0.000 0.513 75 L N -1.174 120.001 121.223 -0.080 0.000 2.270 75 L HA 0.313 4.653 4.340 0.001 0.000 0.210 75 L C 1.593 178.424 176.870 -0.065 0.000 1.104 75 L CA 0.523 55.294 54.840 -0.115 0.000 0.804 75 L CB -0.148 41.804 42.059 -0.179 0.000 0.937 75 L HN 0.256 nan 8.230 nan 0.000 0.450 76 L N -0.722 120.466 121.223 -0.058 0.000 2.352 76 L HA 0.611 4.951 4.340 0.001 0.000 0.269 76 L C 0.315 177.149 176.870 -0.061 0.000 1.034 76 L CA -0.714 54.078 54.840 -0.080 0.000 0.806 76 L CB 1.181 43.137 42.059 -0.173 0.000 1.244 76 L HN -0.130 nan 8.230 nan 0.000 0.447 77 A N 0.807 123.598 122.820 -0.049 0.000 2.287 77 A HA 0.313 4.634 4.320 0.001 0.000 0.273 77 A C -0.186 177.391 177.584 -0.012 0.000 1.091 77 A CA -0.344 51.678 52.037 -0.024 0.000 0.817 77 A CB 0.513 19.507 19.000 -0.011 0.000 1.069 77 A HN 0.781 nan 8.150 nan 0.000 0.492 78 E N -0.231 119.969 120.200 0.000 0.000 2.331 78 E HA 0.441 4.792 4.350 0.001 0.000 0.272 78 E C -0.669 175.937 176.600 0.011 0.000 1.036 78 E CA -0.309 56.096 56.400 0.007 0.000 0.864 78 E CB 0.464 30.170 29.700 0.009 0.000 1.035 78 E HN 0.524 nan 8.360 nan 0.000 0.408 79 I N 0.408 120.977 120.570 -0.003 0.000 2.562 79 I HA 0.489 4.659 4.170 0.001 0.000 0.301 79 I C -0.204 175.893 176.117 -0.034 0.000 1.003 79 I CA -0.669 60.628 61.300 -0.005 0.000 1.127 79 I CB 2.232 40.178 38.000 -0.091 0.000 1.304 79 I HN 0.382 nan 8.210 nan 0.000 0.446 80 T N 1.068 115.622 114.554 -0.000 0.000 3.741 80 T HA 0.418 4.769 4.350 0.001 0.000 0.242 80 T C -2.515 172.184 174.700 -0.002 0.000 1.042 80 T CA -1.210 60.879 62.100 -0.018 0.000 1.278 80 T CB -0.335 68.530 68.868 -0.005 0.000 0.994 80 T HN 0.533 nan 8.240 nan 0.000 0.594 81 P HA 0.121 nan 4.420 nan 0.000 0.264 81 P C 0.302 177.622 177.300 0.035 0.000 1.193 81 P CA 0.125 63.267 63.100 0.069 0.000 0.763 81 P CB 0.825 32.699 31.700 0.290 0.000 0.810 82 D N 3.242 123.675 120.400 0.054 0.000 2.352 82 D HA -0.063 4.577 4.640 0.001 0.000 0.238 82 D C 0.847 177.171 176.300 0.041 0.000 1.286 82 D CA -0.242 53.779 54.000 0.036 0.000 0.923 82 D CB 1.081 41.906 40.800 0.042 0.000 1.146 82 D HN 0.191 nan 8.370 nan 0.000 0.471 83 K N 0.122 120.525 120.400 0.005 0.000 2.211 83 K HA -0.093 4.227 4.320 0.001 0.000 0.203 83 K C 1.901 178.511 176.600 0.017 0.000 1.050 83 K CA 1.025 57.298 56.287 -0.022 0.000 0.945 83 K CB -0.524 31.959 32.500 -0.028 0.000 0.732 83 K HN 0.588 nan 8.250 nan 0.000 0.451 84 A N 0.029 122.887 122.820 0.064 0.000 2.019 84 A HA -0.156 4.165 4.320 0.001 0.000 0.219 84 A C 1.886 179.556 177.584 0.145 0.000 1.164 84 A CA 1.052 53.141 52.037 0.088 0.000 0.644 84 A CB -0.436 18.619 19.000 0.092 0.000 0.805 84 A HN 0.390 nan 8.150 nan 0.000 0.449 85 F N 0.101 120.077 119.950 0.043 0.000 2.374 85 F HA 0.055 4.582 4.527 0.001 0.000 0.291 85 F C 2.252 178.166 175.800 0.190 0.000 1.084 85 F CA 1.183 59.251 58.000 0.113 0.000 1.413 85 F CB -0.240 38.845 39.000 0.141 0.000 1.099 85 F HN 0.238 nan 8.300 nan 0.000 0.534 86 Q N 0.214 120.027 119.800 0.021 0.000 2.181 86 Q HA -0.243 4.097 4.340 0.001 0.000 0.205 86 Q C 1.429 177.481 176.000 0.086 0.000 0.980 86 Q CA 1.996 57.723 55.803 -0.126 0.000 0.862 86 Q CB -0.374 27.994 28.738 -0.618 0.000 0.905 86 Q HN 0.406 nan 8.270 nan 0.000 0.429 87 D N 0.146 120.546 120.400 -0.001 0.000 2.263 87 D HA -0.120 4.521 4.640 0.001 0.000 0.208 87 D C 1.461 177.741 176.300 -0.033 0.000 0.971 87 D CA 0.872 54.874 54.000 0.004 0.000 0.867 87 D CB 0.157 40.958 40.800 0.002 0.000 0.929 87 D HN 0.097 nan 8.370 nan 0.000 0.492 88 K N -0.315 120.027 120.400 -0.096 0.000 2.228 88 K HA 0.053 4.374 4.320 0.001 0.000 0.202 88 K C 0.685 177.185 176.600 -0.168 0.000 1.051 88 K CA 0.385 56.584 56.287 -0.146 0.000 0.960 88 K CB 0.440 32.820 32.500 -0.199 0.000 0.743 88 K HN 0.241 nan 8.250 nan 0.000 0.458 89 L N 0.956 122.113 121.223 -0.109 0.000 2.360 89 L HA 0.267 4.607 4.340 0.001 0.000 0.271 89 L C 0.064 176.910 176.870 -0.040 0.000 1.057 89 L CA -1.087 53.683 54.840 -0.116 0.000 0.803 89 L CB 0.329 42.213 42.059 -0.292 0.000 1.207 89 L HN -0.026 nan 8.230 nan 0.000 0.445 90 Y N 2.590 122.870 120.300 -0.034 0.000 2.717 90 Y HA -0.019 4.532 4.550 0.001 0.000 0.330 90 Y C -1.139 174.826 175.900 0.108 0.000 1.217 90 Y CA -0.808 57.351 58.100 0.098 0.000 1.506 90 Y CB 0.119 38.712 38.460 0.222 0.000 1.268 90 Y HN 0.437 nan 8.280 nan 0.000 0.561 91 P HA -0.219 nan 4.420 nan 0.000 0.218 91 P C 1.322 178.844 177.300 0.370 0.000 1.149 91 P CA 1.539 64.881 63.100 0.403 0.000 0.817 91 P CB -0.198 31.687 31.700 0.308 0.000 0.785 92 F N 0.739 120.805 119.950 0.194 0.000 2.407 92 F HA -0.026 4.501 4.527 0.001 0.000 0.299 92 F C 1.980 177.829 175.800 0.081 0.000 1.097 92 F CA 1.320 59.403 58.000 0.138 0.000 1.422 92 F CB -1.935 37.124 39.000 0.098 0.000 1.067 92 F HN -0.125 nan 8.300 nan 0.000 0.539 93 T N -2.746 111.267 114.554 -0.903 0.000 2.821 93 T HA -0.233 4.118 4.350 0.001 0.000 0.267 93 T C 1.550 176.013 174.700 -0.394 0.000 1.046 93 T CA 1.266 62.873 62.100 -0.822 0.000 1.139 93 T CB -1.296 67.076 68.868 -0.827 0.000 0.871 93 T HN 0.594 nan 8.240 nan 0.000 0.454 94 W N 2.098 123.320 121.300 -0.129 0.000 2.364 94 W HA -0.020 4.641 4.660 0.001 0.000 0.281 94 W C 1.989 178.518 176.519 0.016 0.000 1.219 94 W CA 0.435 57.760 57.345 -0.035 0.000 1.220 94 W CB -0.215 29.242 29.460 -0.006 0.000 1.127 94 W HN 0.264 nan 8.180 nan 0.000 0.556 95 D N -0.187 120.351 120.400 0.230 0.000 2.219 95 D HA -0.113 4.527 4.640 0.001 0.000 0.205 95 D C 2.127 178.513 176.300 0.144 0.000 0.970 95 D CA 1.483 55.614 54.000 0.220 0.000 0.851 95 D CB -0.575 40.358 40.800 0.222 0.000 0.943 95 D HN 0.154 nan 8.370 nan 0.000 0.488 96 A N 0.372 123.213 122.820 0.036 0.000 2.167 96 A HA 0.010 4.331 4.320 0.001 0.000 0.214 96 A C 1.578 179.279 177.584 0.194 0.000 1.151 96 A CA 0.651 52.699 52.037 0.019 0.000 0.735 96 A CB 0.016 18.789 19.000 -0.379 0.000 0.802 96 A HN 0.183 nan 8.150 nan 0.000 0.467 97 V N -3.073 116.963 119.914 0.203 0.000 2.854 97 V HA 0.540 4.661 4.120 0.001 0.000 0.366 97 V C -0.121 176.145 176.094 0.286 0.000 1.322 97 V CA -0.576 61.886 62.300 0.269 0.000 1.243 97 V CB -0.761 31.200 31.823 0.231 0.000 1.337 97 V HN 0.343 nan 8.190 nan 0.000 0.585 98 R N 0.643 121.318 120.500 0.292 0.000 2.575 98 R HA 0.620 4.960 4.340 0.001 0.000 0.293 98 R C -2.240 174.253 176.300 0.322 0.000 0.983 98 R CA -0.752 55.509 56.100 0.268 0.000 0.887 98 R CB 2.493 32.931 30.300 0.230 0.000 1.184 98 R HN 0.496 nan 8.270 nan 0.000 0.445 99 Y N 4.963 125.348 120.300 0.141 0.000 2.315 99 Y HA 0.232 4.783 4.550 0.001 0.000 0.324 99 Y C -0.899 175.054 175.900 0.088 0.000 1.062 99 Y CA -0.750 57.428 58.100 0.131 0.000 1.159 99 Y CB 1.195 39.726 38.460 0.119 0.000 1.145 99 Y HN 0.785 nan 8.280 nan 0.000 0.442 100 N N 4.689 123.279 118.700 -0.184 0.000 2.642 100 N HA -0.218 4.523 4.740 0.001 0.000 0.269 100 N C 1.005 176.521 175.510 0.009 0.000 1.073 100 N CA 1.756 54.743 53.050 -0.105 0.000 0.748 100 N CB -0.921 37.511 38.487 -0.090 0.000 0.894 100 N HN 1.343 nan 8.380 nan 0.000 0.548 101 G N -0.700 108.102 108.800 0.003 0.000 2.609 101 G HA2 -0.427 3.533 3.960 0.001 0.000 0.235 101 G HA3 -0.427 3.533 3.960 0.001 0.000 0.235 101 G C 0.289 175.217 174.900 0.047 0.000 1.177 101 G CA 1.120 46.228 45.100 0.013 0.000 0.707 101 G HN 0.533 nan 8.290 nan 0.000 0.513 102 K N 0.695 121.145 120.400 0.084 0.000 2.412 102 K HA 0.537 4.857 4.320 0.001 0.000 0.281 102 K C 0.189 176.854 176.600 0.109 0.000 1.027 102 K CA -0.317 56.023 56.287 0.089 0.000 0.989 102 K CB 0.797 33.362 32.500 0.109 0.000 0.935 102 K HN 0.219 nan 8.250 nan 0.000 0.475 103 L N 4.985 126.247 121.223 0.064 0.000 2.361 103 L HA 0.140 4.480 4.340 0.001 0.000 0.278 103 L C 0.606 177.517 176.870 0.068 0.000 1.113 103 L CA 0.557 55.441 54.840 0.073 0.000 0.849 103 L CB 0.464 42.518 42.059 -0.009 0.000 1.155 103 L HN 0.703 nan 8.230 nan 0.000 0.452 104 I N 1.238 121.876 120.570 0.112 0.000 4.240 104 I HA 0.752 4.923 4.170 0.001 0.000 0.331 104 I C 0.324 176.478 176.117 0.062 0.000 1.381 104 I CA 0.127 61.470 61.300 0.072 0.000 1.136 104 I CB 0.354 38.403 38.000 0.082 0.000 1.137 104 I HN 0.434 nan 8.210 nan 0.000 0.411 105 A N -0.172 122.717 122.820 0.116 0.000 2.566 105 A HA 0.710 5.030 4.320 0.001 0.000 0.290 105 A C -2.104 175.546 177.584 0.111 0.000 1.071 105 A CA -0.473 51.672 52.037 0.179 0.000 0.658 105 A CB 0.468 19.727 19.000 0.432 0.000 1.285 105 A HN 0.143 nan 8.150 nan 0.000 0.427 106 Y N 0.775 121.189 120.300 0.190 0.000 2.331 106 Y HA 0.492 5.043 4.550 0.001 0.000 0.338 106 Y C -2.224 173.651 175.900 -0.041 0.000 0.976 106 Y CA -1.946 56.215 58.100 0.102 0.000 1.137 106 Y CB 1.495 40.044 38.460 0.148 0.000 1.172 106 Y HN 0.411 nan 8.280 nan 0.000 0.478 107 P HA 0.129 nan 4.420 nan 0.000 0.274 107 P C -0.055 177.204 177.300 -0.070 0.000 1.231 107 P CA 0.121 63.114 63.100 -0.178 0.000 0.790 107 P CB 1.371 32.806 31.700 -0.442 0.000 0.951 108 I N -0.224 120.338 120.570 -0.013 0.000 3.674 108 I HA 0.325 4.495 4.170 0.001 0.000 0.248 108 I C 0.961 177.088 176.117 0.017 0.000 1.134 108 I CA 0.197 61.526 61.300 0.048 0.000 1.519 108 I CB -1.220 36.872 38.000 0.153 0.000 1.598 108 I HN 0.251 nan 8.210 nan 0.000 0.442 109 A N 1.439 124.265 122.820 0.009 0.000 2.322 109 A HA 0.768 5.088 4.320 0.001 0.000 0.327 109 A C -0.737 176.828 177.584 -0.032 0.000 1.134 109 A CA -0.358 51.683 52.037 0.005 0.000 0.831 109 A CB 1.823 20.834 19.000 0.018 0.000 1.288 109 A HN 0.003 nan 8.150 nan 0.000 0.472 110 V N 0.498 120.406 119.914 -0.010 0.000 2.656 110 V HA 0.568 4.688 4.120 0.001 0.000 0.307 110 V C -0.377 175.743 176.094 0.043 0.000 1.051 110 V CA -0.530 61.771 62.300 0.001 0.000 0.893 110 V CB 1.600 33.438 31.823 0.025 0.000 0.999 110 V HN 0.972 nan 8.190 nan 0.000 0.426 111 E N 1.636 121.883 120.200 0.078 0.000 2.317 111 E HA 0.865 5.216 4.350 0.001 0.000 0.270 111 E C -0.875 175.852 176.600 0.211 0.000 0.885 111 E CA -0.654 55.831 56.400 0.142 0.000 0.760 111 E CB 2.615 32.417 29.700 0.171 0.000 1.227 111 E HN 0.998 nan 8.360 nan 0.000 0.434 112 A N 2.393 125.344 122.820 0.218 0.000 2.597 112 A HA 0.430 4.751 4.320 0.001 0.000 0.292 112 A C -1.455 176.186 177.584 0.094 0.000 1.057 112 A CA -0.751 51.407 52.037 0.201 0.000 0.674 112 A CB 0.650 19.730 19.000 0.134 0.000 1.278 112 A HN 0.515 nan 8.150 nan 0.000 0.416 113 L N 1.143 122.370 121.223 0.006 0.000 2.467 113 L HA 0.509 4.850 4.340 0.001 0.000 0.270 113 L C 0.637 177.466 176.870 -0.069 0.000 1.205 113 L CA 0.105 54.875 54.840 -0.117 0.000 0.828 113 L CB 1.103 43.022 42.059 -0.234 0.000 1.101 113 L HN 0.712 nan 8.230 nan 0.000 0.479 114 S N 1.187 116.845 115.700 -0.069 0.000 2.627 114 S HA 0.479 4.949 4.470 0.001 0.000 0.283 114 S C -0.807 173.766 174.600 -0.045 0.000 1.127 114 S CA -0.688 57.500 58.200 -0.019 0.000 0.863 114 S CB 1.913 65.154 63.200 0.068 0.000 1.121 114 S HN 0.412 nan 8.310 nan 0.000 0.479 115 L N 2.730 123.931 121.223 -0.037 0.000 2.315 115 L HA 0.463 4.803 4.340 0.001 0.000 0.283 115 L C -1.319 175.581 176.870 0.050 0.000 1.089 115 L CA -0.074 54.740 54.840 -0.044 0.000 0.833 115 L CB -0.014 41.994 42.059 -0.086 0.000 1.170 115 L HN 0.557 nan 8.230 nan 0.000 0.442 116 I N 5.850 126.399 120.570 -0.035 0.000 2.362 116 I HA 0.294 4.464 4.170 0.001 0.000 0.289 116 I C -0.790 175.346 176.117 0.032 0.000 0.994 116 I CA -0.741 60.514 61.300 -0.076 0.000 1.158 116 I CB 1.176 38.942 38.000 -0.390 0.000 1.315 116 I HN 0.423 nan 8.210 nan 0.000 0.451 117 Y N 4.016 124.385 120.300 0.115 0.000 2.536 117 Y HA 0.515 5.065 4.550 0.001 0.000 0.347 117 Y C -0.632 175.504 175.900 0.394 0.000 1.000 117 Y CA -1.638 56.619 58.100 0.261 0.000 1.051 117 Y CB 0.810 39.328 38.460 0.096 0.000 1.259 117 Y HN 0.475 nan 8.280 nan 0.000 0.468 118 N N 2.374 121.265 118.700 0.319 0.000 2.408 118 N HA 0.104 4.845 4.740 0.001 0.000 0.257 118 N C 0.136 175.670 175.510 0.040 0.000 1.064 118 N CA -0.053 53.014 53.050 0.029 0.000 0.952 118 N CB 1.369 39.786 38.487 -0.116 0.000 1.093 118 N HN 0.857 nan 8.380 nan 0.000 0.490 119 K N 2.072 122.431 120.400 -0.068 0.000 2.147 119 K HA -0.063 4.257 4.320 0.001 0.000 0.205 119 K C 0.879 177.494 176.600 0.025 0.000 1.049 119 K CA 1.278 57.565 56.287 -0.001 0.000 0.936 119 K CB 0.273 32.727 32.500 -0.076 0.000 0.722 119 K HN 0.557 nan 8.250 nan 0.000 0.446 120 D N 0.121 120.511 120.400 -0.016 0.000 2.123 120 D HA -0.106 4.534 4.640 0.001 0.000 0.200 120 D C 1.791 178.091 176.300 -0.000 0.000 0.976 120 D CA 1.079 55.069 54.000 -0.017 0.000 0.831 120 D CB 0.060 40.835 40.800 -0.041 0.000 0.974 120 D HN 0.156 nan 8.370 nan 0.000 0.469 121 L N -0.276 120.950 121.223 0.005 0.000 2.162 121 L HA -0.010 4.330 4.340 0.001 0.000 0.205 121 L C 0.647 177.547 176.870 0.049 0.000 1.086 121 L CA 0.479 55.331 54.840 0.019 0.000 0.778 121 L CB 0.253 42.321 42.059 0.013 0.000 0.928 121 L HN -0.025 nan 8.230 nan 0.000 0.446 122 L N 0.885 122.165 121.223 0.096 0.000 2.433 122 L HA 0.346 4.687 4.340 0.001 0.000 0.256 122 L C -1.672 175.292 176.870 0.157 0.000 1.063 122 L CA -2.215 52.698 54.840 0.121 0.000 0.922 122 L CB 0.903 43.059 42.059 0.161 0.000 1.238 122 L HN -0.204 nan 8.230 nan 0.000 0.466 123 P HA -0.150 nan 4.420 nan 0.000 0.216 123 P C -0.023 177.318 177.300 0.069 0.000 1.153 123 P CA 1.045 64.192 63.100 0.077 0.000 0.858 123 P CB 0.490 32.208 31.700 0.030 0.000 0.789 124 N N -0.277 118.422 118.700 -0.003 0.000 2.461 124 N HA 0.253 4.993 4.740 0.001 0.000 0.284 124 N C -2.746 172.650 175.510 -0.190 0.000 1.049 124 N CA -1.686 51.307 53.050 -0.095 0.000 0.889 124 N CB 2.349 40.792 38.487 -0.073 0.000 1.365 124 N HN -0.072 nan 8.380 nan 0.000 0.499 125 P HA 0.291 nan 4.420 nan 0.000 0.277 125 P C -2.741 174.382 177.300 -0.296 0.000 1.240 125 P CA -1.074 61.755 63.100 -0.451 0.000 0.798 125 P CB 0.358 31.507 31.700 -0.918 0.000 0.979 126 P HA 0.140 nan 4.420 nan 0.000 0.271 126 P C 0.298 177.466 177.300 -0.220 0.000 1.218 126 P CA -0.127 62.857 63.100 -0.193 0.000 0.780 126 P CB 0.785 32.379 31.700 -0.176 0.000 0.901 127 K N 0.344 120.643 120.400 -0.169 0.000 2.444 127 K HA 0.148 4.469 4.320 0.001 0.000 0.193 127 K C 0.325 176.834 176.600 -0.152 0.000 1.024 127 K CA 0.473 56.667 56.287 -0.155 0.000 1.077 127 K CB 0.074 32.509 32.500 -0.109 0.000 0.833 127 K HN 0.428 nan 8.250 nan 0.000 0.517 128 T N -0.844 113.608 114.554 -0.170 0.000 2.886 128 T HA 0.206 4.556 4.350 0.001 0.000 0.292 128 T C 0.160 174.774 174.700 -0.144 0.000 1.012 128 T CA -0.669 61.366 62.100 -0.109 0.000 0.982 128 T CB 0.980 69.822 68.868 -0.043 0.000 1.018 128 T HN 0.141 nan 8.240 nan 0.000 0.451 129 W N 1.408 122.666 121.300 -0.070 0.000 2.381 129 W HA -0.016 4.644 4.660 0.001 0.000 0.301 129 W C 1.987 178.499 176.519 -0.011 0.000 1.205 129 W CA 0.722 58.006 57.345 -0.102 0.000 1.285 129 W CB 0.117 29.419 29.460 -0.263 0.000 1.133 129 W HN 0.747 nan 8.180 nan 0.000 0.521 130 E N 0.066 120.397 120.200 0.218 0.000 2.268 130 E HA -0.212 4.139 4.350 0.001 0.000 0.195 130 E C 1.683 178.442 176.600 0.265 0.000 0.995 130 E CA 1.520 58.111 56.400 0.319 0.000 0.836 130 E CB -0.347 29.459 29.700 0.176 0.000 0.763 130 E HN 0.524 nan 8.360 nan 0.000 0.491 131 E N 0.144 120.430 120.200 0.144 0.000 2.474 131 E HA 0.045 4.395 4.350 0.001 0.000 0.195 131 E C 1.583 178.215 176.600 0.055 0.000 1.039 131 E CA -0.032 56.410 56.400 0.069 0.000 0.881 131 E CB -0.019 29.691 29.700 0.016 0.000 0.970 131 E HN 0.228 nan 8.360 nan 0.000 0.486 132 I N 1.620 122.258 120.570 0.113 0.000 2.226 132 I HA -0.132 4.038 4.170 0.001 0.000 0.245 132 I C -0.575 175.551 176.117 0.014 0.000 1.100 132 I CA 0.863 62.217 61.300 0.090 0.000 1.374 132 I CB -0.961 37.148 38.000 0.182 0.000 1.057 132 I HN 0.140 nan 8.210 nan 0.000 0.413 133 P HA -0.171 nan 4.420 nan 0.000 0.215 133 P C 1.531 178.697 177.300 -0.224 0.000 1.153 133 P CA 1.768 64.606 63.100 -0.436 0.000 0.853 133 P CB -0.022 31.335 31.700 -0.572 0.000 0.788 134 A N -0.578 122.190 122.820 -0.088 0.000 1.865 134 A HA -0.207 4.113 4.320 0.001 0.000 0.217 134 A C 2.148 179.728 177.584 -0.007 0.000 1.191 134 A CA 1.626 53.647 52.037 -0.028 0.000 0.623 134 A CB -1.722 17.274 19.000 -0.007 0.000 0.826 134 A HN 0.116 nan 8.150 nan 0.000 0.444 135 L N 0.079 121.300 121.223 -0.003 0.000 2.083 135 L HA -0.156 4.185 4.340 0.001 0.000 0.209 135 L C 1.951 178.839 176.870 0.030 0.000 1.083 135 L CA 2.528 57.374 54.840 0.011 0.000 0.752 135 L CB -0.774 41.288 42.059 0.006 0.000 0.899 135 L HN 0.554 nan 8.230 nan 0.000 0.433 136 D N -0.718 119.707 120.400 0.041 0.000 2.123 136 D HA -0.218 4.422 4.640 0.001 0.000 0.200 136 D C 2.166 178.523 176.300 0.095 0.000 0.976 136 D CA 1.359 55.410 54.000 0.084 0.000 0.831 136 D CB 0.023 40.904 40.800 0.135 0.000 0.974 136 D HN 0.443 nan 8.370 nan 0.000 0.469 137 K N 0.260 120.720 120.400 0.100 0.000 2.418 137 K HA -0.026 4.294 4.320 0.001 0.000 0.195 137 K C 1.875 178.507 176.600 0.053 0.000 1.035 137 K CA 0.619 56.961 56.287 0.091 0.000 1.003 137 K CB 0.043 32.614 32.500 0.118 0.000 0.793 137 K HN 0.121 nan 8.250 nan 0.000 0.494 138 E N 1.240 121.465 120.200 0.040 0.000 2.072 138 E HA -0.131 4.220 4.350 0.001 0.000 0.191 138 E C 1.854 178.470 176.600 0.028 0.000 0.985 138 E CA 0.890 57.306 56.400 0.028 0.000 0.801 138 E CB 0.041 29.752 29.700 0.019 0.000 0.750 138 E HN 0.419 nan 8.360 nan 0.000 0.452 139 L N 0.445 121.689 121.223 0.035 0.000 2.127 139 L HA -0.069 4.271 4.340 0.001 0.000 0.203 139 L C 2.427 179.316 176.870 0.032 0.000 1.080 139 L CA 0.539 55.398 54.840 0.033 0.000 0.768 139 L CB -0.189 41.894 42.059 0.040 0.000 0.924 139 L HN -0.040 nan 8.230 nan 0.000 0.444 140 K N 0.571 120.996 120.400 0.041 0.000 2.362 140 K HA -0.133 4.187 4.320 0.001 0.000 0.202 140 K C 1.897 178.511 176.600 0.023 0.000 1.045 140 K CA 1.205 57.512 56.287 0.034 0.000 0.936 140 K CB -0.356 32.169 32.500 0.041 0.000 0.747 140 K HN 0.279 nan 8.250 nan 0.000 0.467 141 A N 0.914 123.748 122.820 0.023 0.000 2.168 141 A HA -0.088 4.232 4.320 0.001 0.000 0.215 141 A C 1.203 178.794 177.584 0.011 0.000 1.152 141 A CA 1.142 53.188 52.037 0.016 0.000 0.716 141 A CB 0.040 19.050 19.000 0.016 0.000 0.794 141 A HN 0.111 nan 8.150 nan 0.000 0.465 142 K N -1.387 119.020 120.400 0.012 0.000 2.676 142 K HA 0.372 4.692 4.320 0.001 0.000 0.205 142 K C 0.657 177.261 176.600 0.006 0.000 1.084 142 K CA 0.491 56.782 56.287 0.007 0.000 1.057 142 K CB 0.424 32.927 32.500 0.005 0.000 0.791 142 K HN 0.444 nan 8.250 nan 0.000 0.484 143 G N 1.619 110.424 108.800 0.008 0.000 2.283 143 G HA2 -0.299 3.661 3.960 0.001 0.000 0.280 143 G HA3 -0.299 3.661 3.960 0.001 0.000 0.280 143 G C -0.333 174.573 174.900 0.009 0.000 1.029 143 G CA 0.423 45.528 45.100 0.007 0.000 0.840 143 G HN 0.123 nan 8.290 nan 0.000 0.505 144 K N 0.032 120.441 120.400 0.015 0.000 2.318 144 K HA 0.678 4.998 4.320 0.001 0.000 0.249 144 K C 0.236 176.856 176.600 0.035 0.000 0.942 144 K CA -0.149 56.150 56.287 0.019 0.000 0.808 144 K CB 2.091 34.599 32.500 0.015 0.000 1.189 144 K HN 0.511 nan 8.250 nan 0.000 0.428 145 S N -0.495 115.232 115.700 0.045 0.000 2.638 145 S HA 0.561 5.031 4.470 0.001 0.000 0.298 145 S C 0.924 175.572 174.600 0.080 0.000 1.111 145 S CA -0.271 57.968 58.200 0.064 0.000 1.027 145 S CB 1.794 65.033 63.200 0.065 0.000 1.064 145 S HN 0.599 nan 8.310 nan 0.000 0.525 146 A N 0.931 123.806 122.820 0.091 0.000 1.854 146 A HA 0.379 4.699 4.320 0.001 0.000 0.214 146 A C 0.595 178.252 177.584 0.121 0.000 1.192 146 A CA 0.941 53.034 52.037 0.094 0.000 0.611 146 A CB -0.659 18.391 19.000 0.083 0.000 0.832 146 A HN 0.969 nan 8.150 nan 0.000 0.442 147 L N -1.301 120.008 121.223 0.144 0.000 2.455 147 L HA 0.716 5.056 4.340 0.001 0.000 0.264 147 L C -1.167 175.819 176.870 0.194 0.000 0.968 147 L CA -0.148 54.806 54.840 0.189 0.000 0.827 147 L CB 1.882 44.075 42.059 0.224 0.000 1.317 147 L HN 0.340 nan 8.230 nan 0.000 0.407 148 M N 5.840 125.562 119.600 0.203 0.000 2.267 148 M HA 0.594 5.075 4.480 0.001 0.000 0.289 148 M C -1.485 174.938 176.300 0.205 0.000 1.043 148 M CA -0.437 54.942 55.300 0.131 0.000 0.928 148 M CB 1.945 34.586 32.600 0.068 0.000 1.613 148 M HN 0.607 nan 8.290 nan 0.000 0.450 149 F N 0.412 120.373 119.950 0.018 0.000 2.745 149 F HA 0.604 5.132 4.527 0.001 0.000 0.316 149 F C -0.826 174.928 175.800 -0.075 0.000 1.155 149 F CA -1.329 56.659 58.000 -0.020 0.000 0.937 149 F CB 0.944 40.000 39.000 0.094 0.000 1.361 149 F HN 0.435 nan 8.300 nan 0.000 0.472 150 N N 1.660 120.313 118.700 -0.077 0.000 2.416 150 N HA 0.188 4.929 4.740 0.001 0.000 0.271 150 N C 0.208 175.654 175.510 -0.106 0.000 1.245 150 N CA 0.090 52.981 53.050 -0.266 0.000 0.940 150 N CB 0.381 38.430 38.487 -0.729 0.000 1.175 150 N HN 0.779 nan 8.380 nan 0.000 0.483 151 L N 1.883 122.998 121.223 -0.179 0.000 2.477 151 L HA 0.056 4.397 4.340 0.001 0.000 0.220 151 L C 1.388 178.273 176.870 0.025 0.000 1.106 151 L CA 0.312 55.090 54.840 -0.103 0.000 0.851 151 L CB -0.028 41.914 42.059 -0.195 0.000 0.994 151 L HN 0.516 nan 8.230 nan 0.000 0.462 152 Q N 0.204 120.016 119.800 0.019 0.000 2.472 152 Q HA 0.002 4.342 4.340 0.001 0.000 0.208 152 Q C 0.144 176.210 176.000 0.110 0.000 0.958 152 Q CA 0.490 56.324 55.803 0.052 0.000 0.932 152 Q CB 0.118 28.874 28.738 0.030 0.000 1.007 152 Q HN 0.276 nan 8.270 nan 0.000 0.508 153 E N -0.034 120.277 120.200 0.185 0.000 2.241 153 E HA 0.258 4.608 4.350 0.001 0.000 0.263 153 E C -2.245 174.609 176.600 0.423 0.000 0.882 153 E CA -2.257 54.308 56.400 0.276 0.000 0.769 153 E CB 1.823 31.717 29.700 0.324 0.000 1.185 153 E HN -0.253 nan 8.360 nan 0.000 0.415 154 P HA -0.176 nan 4.420 nan 0.000 0.215 154 P C 0.873 178.586 177.300 0.689 0.000 1.153 154 P CA 0.930 64.359 63.100 0.548 0.000 0.853 154 P CB -0.101 31.996 31.700 0.661 0.000 0.788 155 Y N -0.305 120.231 120.300 0.393 0.000 2.173 155 Y HA -0.262 4.289 4.550 0.001 0.000 0.282 155 Y C 1.908 178.002 175.900 0.322 0.000 1.192 155 Y CA 1.535 59.841 58.100 0.343 0.000 1.176 155 Y CB -1.194 37.233 38.460 -0.054 0.000 0.969 155 Y HN -0.128 nan 8.280 nan 0.000 0.519 156 F N -0.857 119.259 119.950 0.277 0.000 2.270 156 F HA -0.069 4.458 4.527 0.001 0.000 0.295 156 F C 2.650 178.597 175.800 0.246 0.000 1.087 156 F CA 1.624 59.747 58.000 0.206 0.000 1.365 156 F CB -0.935 38.313 39.000 0.414 0.000 1.056 156 F HN 0.098 nan 8.300 nan 0.000 0.506 157 T N -2.871 112.018 114.554 0.559 0.000 3.035 157 T HA -0.180 4.170 4.350 0.001 0.000 0.259 157 T C 1.959 176.808 174.700 0.250 0.000 1.078 157 T CA 0.286 62.647 62.100 0.436 0.000 1.132 157 T CB -0.904 68.205 68.868 0.402 0.000 0.900 157 T HN 0.501 nan 8.240 nan 0.000 0.480 158 W N 3.406 124.798 121.300 0.154 0.000 2.302 158 W HA -0.133 4.527 4.660 0.001 0.000 0.320 158 W C -1.430 175.027 176.519 -0.103 0.000 1.241 158 W CA 1.850 59.236 57.345 0.067 0.000 1.264 158 W CB -1.240 28.338 29.460 0.197 0.000 1.154 158 W HN 0.266 nan 8.180 nan 0.000 0.483 159 P HA -0.246 nan 4.420 nan 0.000 0.218 159 P C 2.045 179.123 177.300 -0.369 0.000 1.146 159 P CA 1.673 64.621 63.100 -0.252 0.000 0.820 159 P CB -0.529 31.107 31.700 -0.108 0.000 0.778 160 L N -0.957 120.001 121.223 -0.441 0.000 2.071 160 L HA -0.045 4.296 4.340 0.001 0.000 0.201 160 L C 2.592 179.014 176.870 -0.745 0.000 1.076 160 L CA 1.243 55.638 54.840 -0.742 0.000 0.755 160 L CB -0.702 40.796 42.059 -0.935 0.000 0.915 160 L HN -0.157 nan 8.230 nan 0.000 0.445 161 I N 0.546 120.735 120.570 -0.635 0.000 2.236 161 I HA -0.327 3.844 4.170 0.001 0.000 0.249 161 I C 2.660 178.303 176.117 -0.789 0.000 1.102 161 I CA 1.446 62.366 61.300 -0.633 0.000 1.365 161 I CB -0.469 37.236 38.000 -0.491 0.000 1.051 161 I HN 0.309 nan 8.210 nan 0.000 0.420 162 A N 0.394 122.553 122.820 -1.102 0.000 2.016 162 A HA 0.064 4.385 4.320 0.001 0.000 0.217 162 A C 2.553 179.878 177.584 -0.432 0.000 1.162 162 A CA 1.165 52.643 52.037 -0.931 0.000 0.662 162 A CB -0.608 17.685 19.000 -1.179 0.000 0.812 162 A HN 0.402 nan 8.150 nan 0.000 0.450 163 A N 0.302 122.890 122.820 -0.386 0.000 1.903 163 A HA -0.285 4.035 4.320 0.001 0.000 0.219 163 A C 1.772 179.341 177.584 -0.025 0.000 1.191 163 A CA 2.310 54.250 52.037 -0.161 0.000 0.638 163 A CB -0.620 18.301 19.000 -0.131 0.000 0.823 163 A HN 0.483 nan 8.150 nan 0.000 0.451 164 D N -2.954 117.462 120.400 0.027 0.000 2.339 164 D HA 0.330 4.970 4.640 0.001 0.000 0.217 164 D C 0.927 177.234 176.300 0.012 0.000 1.050 164 D CA 1.118 55.159 54.000 0.068 0.000 0.856 164 D CB 0.107 41.022 40.800 0.191 0.000 0.922 164 D HN 0.474 nan 8.370 nan 0.000 0.518 165 G N -1.379 107.406 108.800 -0.024 0.000 3.732 165 G HA2 0.012 3.973 3.960 0.001 0.000 0.220 165 G HA3 0.012 3.973 3.960 0.001 0.000 0.220 165 G C 0.701 175.632 174.900 0.052 0.000 0.903 165 G CA -0.200 44.920 45.100 0.033 0.000 0.896 165 G HN 0.432 nan 8.290 nan 0.000 0.685 166 G N 0.211 108.955 108.800 -0.094 0.000 2.614 166 G HA2 0.622 4.582 3.960 0.001 0.000 0.239 166 G HA3 0.622 4.582 3.960 0.001 0.000 0.239 166 G C -0.325 174.698 174.900 0.205 0.000 1.240 166 G CA 0.538 45.569 45.100 -0.115 0.000 0.842 166 G HN 1.466 nan 8.290 nan 0.000 0.584 167 Y N -2.671 117.861 120.300 0.386 0.000 2.565 167 Y HA 0.647 5.197 4.550 0.001 0.000 0.330 167 Y C 0.579 176.669 175.900 0.317 0.000 1.150 167 Y CA -0.807 57.553 58.100 0.433 0.000 1.055 167 Y CB 0.457 39.064 38.460 0.244 0.000 1.337 167 Y HN 0.762 nan 8.280 nan 0.000 0.457 168 A N 2.184 125.119 122.820 0.192 0.000 1.823 168 A HA 0.218 4.538 4.320 0.001 0.000 0.214 168 A C -0.143 177.137 177.584 -0.507 0.000 1.227 168 A CA 1.517 53.172 52.037 -0.636 0.000 0.616 168 A CB -0.619 17.626 19.000 -1.258 0.000 0.874 168 A HN 0.607 nan 8.150 nan 0.000 0.455 169 F N -2.255 117.781 119.950 0.144 0.000 2.579 169 F HA 0.596 5.124 4.527 0.001 0.000 0.324 169 F C 0.111 176.155 175.800 0.406 0.000 1.058 169 F CA -1.123 57.054 58.000 0.295 0.000 0.944 169 F CB 1.312 40.395 39.000 0.139 0.000 1.245 169 F HN -0.076 nan 8.300 nan 0.000 0.477 170 K N 1.212 121.901 120.400 0.481 0.000 2.276 170 K HA 0.255 4.576 4.320 0.001 0.000 0.283 170 K C -1.874 174.867 176.600 0.236 0.000 1.044 170 K CA -0.137 56.237 56.287 0.146 0.000 0.944 170 K CB 0.124 32.626 32.500 0.004 0.000 1.012 170 K HN 0.612 nan 8.250 nan 0.000 0.472 171 Y N 1.846 122.108 120.300 -0.062 0.000 2.361 171 Y HA 0.336 4.886 4.550 0.001 0.000 0.337 171 Y C -0.361 175.438 175.900 -0.168 0.000 0.965 171 Y CA -0.214 57.743 58.100 -0.238 0.000 1.091 171 Y CB 1.655 39.908 38.460 -0.346 0.000 1.182 171 Y HN 0.809 nan 8.280 nan 0.000 0.450 172 E N 4.315 124.212 120.200 -0.506 0.000 3.601 172 E HA 0.107 4.458 4.350 0.001 0.000 0.142 172 E C -1.166 175.191 176.600 -0.405 0.000 0.966 172 E CA 0.125 56.311 56.400 -0.356 0.000 1.527 172 E CB 0.014 29.608 29.700 -0.177 0.000 1.089 172 E HN 0.742 nan 8.360 nan 0.000 0.383 173 N N -1.150 117.149 118.700 -0.668 0.000 3.608 173 N HA -0.024 4.716 4.740 0.001 0.000 0.134 173 N C 0.696 175.923 175.510 -0.472 0.000 0.977 173 N CA 0.351 53.133 53.050 -0.448 0.000 3.004 173 N CB -0.615 37.706 38.487 -0.276 0.000 1.225 173 N HN 0.298 nan 8.380 nan 0.000 0.796 174 G N 0.760 109.128 108.800 -0.720 0.000 2.180 174 G HA2 -0.371 3.589 3.960 0.001 0.000 0.263 174 G HA3 -0.371 3.589 3.960 0.001 0.000 0.263 174 G C -0.116 174.669 174.900 -0.192 0.000 0.989 174 G CA 1.361 46.293 45.100 -0.281 0.000 0.692 174 G HN 0.848 nan 8.290 nan 0.000 0.526 175 K N -0.804 119.361 120.400 -0.391 0.000 2.468 175 K HA 0.656 4.977 4.320 0.001 0.000 0.252 175 K C -1.124 175.360 176.600 -0.194 0.000 0.932 175 K CA -1.025 55.139 56.287 -0.205 0.000 0.794 175 K CB 1.000 33.401 32.500 -0.164 0.000 1.241 175 K HN 0.030 nan 8.250 nan 0.000 0.428 176 Y N 2.463 122.791 120.300 0.047 0.000 2.434 176 Y HA 0.171 4.721 4.550 0.001 0.000 0.341 176 Y C -0.137 175.774 175.900 0.019 0.000 0.965 176 Y CA -0.567 57.588 58.100 0.092 0.000 1.205 176 Y CB 1.006 39.477 38.460 0.019 0.000 1.121 176 Y HN 0.631 nan 8.280 nan 0.000 0.507 177 D N 4.198 124.711 120.400 0.189 0.000 2.451 177 D HA -0.034 4.607 4.640 0.001 0.000 0.254 177 D C 0.817 177.275 176.300 0.263 0.000 1.204 177 D CA 0.439 54.537 54.000 0.164 0.000 0.896 177 D CB 0.663 41.545 40.800 0.137 0.000 1.136 177 D HN 0.675 nan 8.370 nan 0.000 0.499 178 I N 1.043 121.718 120.570 0.175 0.000 3.968 178 I HA 0.158 4.329 4.170 0.001 0.000 0.328 178 I C 1.482 177.779 176.117 0.299 0.000 1.290 178 I CA -0.315 61.111 61.300 0.211 0.000 1.163 178 I CB 0.264 38.221 38.000 -0.071 0.000 1.024 178 I HN -0.003 nan 8.210 nan 0.000 0.413 179 K N 0.928 121.456 120.400 0.214 0.000 2.361 179 K HA 0.076 4.396 4.320 0.001 0.000 0.196 179 K C 0.072 176.798 176.600 0.209 0.000 1.039 179 K CA 0.430 56.826 56.287 0.183 0.000 1.001 179 K CB -0.090 32.484 32.500 0.122 0.000 0.795 179 K HN 0.289 nan 8.250 nan 0.000 0.495 180 D N 1.496 122.058 120.400 0.270 0.000 2.500 180 D HA 0.082 4.723 4.640 0.001 0.000 0.219 180 D C -1.114 175.410 176.300 0.373 0.000 1.137 180 D CA -0.249 53.933 54.000 0.304 0.000 0.946 180 D CB 0.268 41.246 40.800 0.296 0.000 1.022 180 D HN -0.305 nan 8.370 nan 0.000 0.518 181 V N 2.616 122.652 119.914 0.203 0.000 2.407 181 V HA 0.560 4.680 4.120 0.001 0.000 0.278 181 V C 1.172 177.188 176.094 -0.131 0.000 1.037 181 V CA -0.589 61.717 62.300 0.010 0.000 0.900 181 V CB 1.801 33.597 31.823 -0.044 0.000 0.983 181 V HN 0.588 nan 8.190 nan 0.000 0.459 182 G N 3.197 111.698 108.800 -0.498 0.000 4.699 182 G HA2 0.387 4.348 3.960 0.001 0.000 0.308 182 G HA3 0.387 4.348 3.960 0.001 0.000 0.308 182 G C 0.439 175.099 174.900 -0.400 0.000 1.399 182 G CA 0.297 44.803 45.100 -0.989 0.000 1.221 182 G HN 0.851 nan 8.290 nan 0.000 0.596 183 V N -2.729 117.097 119.914 -0.145 0.000 3.528 183 V HA 0.322 4.442 4.120 0.001 0.000 0.294 183 V C 0.625 176.690 176.094 -0.048 0.000 1.404 183 V CA 0.391 62.688 62.300 -0.004 0.000 1.065 183 V CB 0.947 32.778 31.823 0.014 0.000 0.904 183 V HN 0.149 nan 8.190 nan 0.000 0.435 184 D N 1.716 122.070 120.400 -0.077 0.000 2.440 184 D HA 0.199 4.839 4.640 0.001 0.000 0.216 184 D C 0.511 176.786 176.300 -0.041 0.000 1.150 184 D CA 0.107 54.078 54.000 -0.049 0.000 0.832 184 D CB 0.149 40.928 40.800 -0.035 0.000 0.992 184 D HN 0.870 nan 8.370 nan 0.000 0.502 185 N N -1.363 117.304 118.700 -0.056 0.000 2.563 185 N HA 0.493 5.234 4.740 0.001 0.000 0.288 185 N C 1.209 176.706 175.510 -0.021 0.000 1.246 185 N CA -0.276 52.755 53.050 -0.031 0.000 0.946 185 N CB 0.733 39.203 38.487 -0.028 0.000 1.213 185 N HN -0.204 nan 8.380 nan 0.000 0.578 186 A N -0.046 122.773 122.820 -0.002 0.000 1.873 186 A HA -0.095 4.226 4.320 0.001 0.000 0.218 186 A C 2.071 179.659 177.584 0.007 0.000 1.193 186 A CA 2.296 54.337 52.037 0.007 0.000 0.629 186 A CB -2.040 16.969 19.000 0.015 0.000 0.826 186 A HN 0.815 nan 8.150 nan 0.000 0.447 187 G N -0.706 108.096 108.800 0.003 0.000 2.514 187 G HA2 -0.087 3.873 3.960 0.001 0.000 0.217 187 G HA3 -0.087 3.873 3.960 0.001 0.000 0.217 187 G C 1.820 176.692 174.900 -0.047 0.000 1.198 187 G CA 2.043 47.144 45.100 0.002 0.000 0.780 187 G HN 0.993 nan 8.290 nan 0.000 0.565 188 A N 0.384 123.141 122.820 -0.106 0.000 1.933 188 A HA -0.009 4.312 4.320 0.001 0.000 0.218 188 A C 2.252 179.767 177.584 -0.114 0.000 1.175 188 A CA 2.369 54.304 52.037 -0.170 0.000 0.628 188 A CB -0.411 18.493 19.000 -0.160 0.000 0.814 188 A HN 0.357 nan 8.150 nan 0.000 0.444 189 K N 0.055 120.420 120.400 -0.058 0.000 2.020 189 K HA -0.098 4.223 4.320 0.001 0.000 0.212 189 K C 2.102 178.693 176.600 -0.015 0.000 1.050 189 K CA 1.829 58.099 56.287 -0.030 0.000 0.929 189 K CB -0.551 31.944 32.500 -0.009 0.000 0.714 189 K HN 0.380 nan 8.250 nan 0.000 0.443 190 A N -0.257 122.576 122.820 0.022 0.000 1.873 190 A HA 0.007 4.328 4.320 0.001 0.000 0.215 190 A C 2.419 180.027 177.584 0.041 0.000 1.186 190 A CA 1.805 53.904 52.037 0.104 0.000 0.616 190 A CB -1.355 17.759 19.000 0.191 0.000 0.823 190 A HN 0.464 nan 8.150 nan 0.000 0.442 191 G N -0.183 108.538 108.800 -0.133 0.000 2.503 191 G HA2 -0.230 3.730 3.960 0.001 0.000 0.221 191 G HA3 -0.230 3.730 3.960 0.001 0.000 0.221 191 G C 1.500 176.160 174.900 -0.400 0.000 1.131 191 G CA 1.456 46.220 45.100 -0.560 0.000 0.756 191 G HN 0.460 nan 8.290 nan 0.000 0.572 192 L N 0.370 121.472 121.223 -0.202 0.000 2.068 192 L HA 0.122 4.463 4.340 0.001 0.000 0.204 192 L C 2.998 179.836 176.870 -0.054 0.000 1.076 192 L CA 2.228 56.997 54.840 -0.118 0.000 0.753 192 L CB -0.901 41.115 42.059 -0.071 0.000 0.910 192 L HN 0.172 nan 8.230 nan 0.000 0.439 193 T N -0.191 114.352 114.554 -0.019 0.000 2.620 193 T HA -0.329 4.021 4.350 0.001 0.000 0.267 193 T C 1.659 176.382 174.700 0.039 0.000 1.044 193 T CA 2.465 64.577 62.100 0.020 0.000 1.161 193 T CB -0.691 68.209 68.868 0.054 0.000 0.862 193 T HN 0.403 nan 8.240 nan 0.000 0.438 194 F N 1.119 121.020 119.950 -0.082 0.000 2.075 194 F HA -0.094 4.433 4.527 0.001 0.000 0.297 194 F C 2.134 177.883 175.800 -0.085 0.000 1.113 194 F CA 1.161 59.123 58.000 -0.063 0.000 1.218 194 F CB -0.442 38.493 39.000 -0.107 0.000 0.984 194 F HN 0.060 nan 8.300 nan 0.000 0.472 195 L N 0.137 121.427 121.223 0.112 0.000 2.043 195 L HA -0.201 4.139 4.340 0.001 0.000 0.212 195 L C 2.108 178.976 176.870 -0.002 0.000 1.075 195 L CA 1.789 56.671 54.840 0.070 0.000 0.752 195 L CB -0.829 41.236 42.059 0.009 0.000 0.891 195 L HN 0.095 nan 8.230 nan 0.000 0.432 196 V N -0.492 119.407 119.914 -0.025 0.000 2.515 196 V HA -0.257 3.864 4.120 0.001 0.000 0.250 196 V C 2.310 178.370 176.094 -0.058 0.000 1.058 196 V CA 1.782 64.062 62.300 -0.033 0.000 1.064 196 V CB -0.919 30.889 31.823 -0.025 0.000 0.675 196 V HN 0.470 nan 8.190 nan 0.000 0.461 197 D N 0.385 120.720 120.400 -0.107 0.000 2.104 197 D HA -0.131 4.510 4.640 0.001 0.000 0.194 197 D C 2.219 178.450 176.300 -0.115 0.000 0.994 197 D CA 1.277 55.193 54.000 -0.140 0.000 0.830 197 D CB -0.158 40.500 40.800 -0.238 0.000 0.959 197 D HN 0.335 nan 8.370 nan 0.000 0.452 198 L N 0.568 121.695 121.223 -0.160 0.000 2.043 198 L HA -0.209 4.132 4.340 0.001 0.000 0.212 198 L C 2.573 179.460 176.870 0.029 0.000 1.075 198 L CA 0.975 55.806 54.840 -0.014 0.000 0.752 198 L CB -0.472 41.613 42.059 0.042 0.000 0.891 198 L HN 0.073 nan 8.230 nan 0.000 0.432 199 I N 0.231 120.795 120.570 -0.010 0.000 2.353 199 I HA -0.255 3.915 4.170 0.001 0.000 0.248 199 I C 2.412 178.505 176.117 -0.040 0.000 1.119 199 I CA 1.336 62.623 61.300 -0.022 0.000 1.417 199 I CB -0.206 37.778 38.000 -0.028 0.000 1.078 199 I HN 0.302 nan 8.210 nan 0.000 0.421 200 K N 0.568 120.941 120.400 -0.044 0.000 2.444 200 K HA 0.064 4.385 4.320 0.001 0.000 0.193 200 K C 0.657 177.209 176.600 -0.079 0.000 1.024 200 K CA 0.730 56.986 56.287 -0.053 0.000 1.077 200 K CB -0.296 32.179 32.500 -0.041 0.000 0.833 200 K HN 0.353 nan 8.250 nan 0.000 0.517 201 N N 1.301 119.937 118.700 -0.107 0.000 2.214 201 N HA 0.092 4.832 4.740 0.001 0.000 0.214 201 N C -0.617 174.641 175.510 -0.420 0.000 1.132 201 N CA -0.344 52.557 53.050 -0.248 0.000 0.856 201 N CB 0.554 38.901 38.487 -0.234 0.000 1.020 201 N HN 0.091 nan 8.380 nan 0.000 0.509 202 K N -1.021 119.249 120.400 -0.215 0.000 3.548 202 K HA -0.301 4.020 4.320 0.001 0.000 0.310 202 K C 0.049 176.580 176.600 -0.115 0.000 1.282 202 K CA 1.476 57.670 56.287 -0.155 0.000 1.008 202 K CB -2.050 30.363 32.500 -0.144 0.000 1.265 202 K HN 0.602 nan 8.250 nan 0.000 0.430 203 H N -0.125 118.941 119.070 -0.005 0.000 2.566 203 H HA 0.175 4.732 4.556 0.001 0.000 0.285 203 H C 1.013 176.358 175.328 0.029 0.000 1.041 203 H CA 1.301 57.358 56.048 0.015 0.000 1.207 203 H CB -0.030 29.742 29.762 0.015 0.000 1.353 203 H HN 0.308 nan 8.280 nan 0.000 0.604 204 M N -0.253 119.398 119.600 0.085 0.000 2.569 204 M HA 0.184 4.665 4.480 0.001 0.000 0.287 204 M C -1.827 174.466 176.300 -0.011 0.000 1.130 204 M CA -0.683 54.642 55.300 0.043 0.000 0.885 204 M CB 1.596 34.231 32.600 0.060 0.000 1.759 204 M HN -0.129 nan 8.290 nan 0.000 0.515 205 N N 1.064 119.743 118.700 -0.034 0.000 2.487 205 N HA 0.645 5.385 4.740 0.001 0.000 0.292 205 N C 0.338 175.810 175.510 -0.064 0.000 1.108 205 N CA 0.331 53.355 53.050 -0.045 0.000 0.956 205 N CB 1.882 40.347 38.487 -0.038 0.000 1.176 205 N HN 0.701 nan 8.380 nan 0.000 0.484 206 A N 0.937 123.727 122.820 -0.050 0.000 2.014 206 A HA -0.096 4.224 4.320 0.001 0.000 0.218 206 A C 0.661 178.214 177.584 -0.051 0.000 1.163 206 A CA 1.199 53.206 52.037 -0.050 0.000 0.652 206 A CB -0.146 18.834 19.000 -0.034 0.000 0.808 206 A HN 0.747 nan 8.150 nan 0.000 0.449 207 D N -0.793 119.580 120.400 -0.046 0.000 2.363 207 D HA 0.060 4.700 4.640 0.001 0.000 0.214 207 D C -0.114 176.158 176.300 -0.047 0.000 1.093 207 D CA 0.154 54.132 54.000 -0.037 0.000 0.837 207 D CB -1.054 39.732 40.800 -0.023 0.000 0.948 207 D HN 0.092 nan 8.370 nan 0.000 0.507 208 T N 2.997 117.506 114.554 -0.075 0.000 2.758 208 T HA 0.117 4.468 4.350 0.001 0.000 0.281 208 T C 0.276 174.921 174.700 -0.091 0.000 0.963 208 T CA 0.123 62.167 62.100 -0.093 0.000 1.201 208 T CB 0.376 69.157 68.868 -0.146 0.000 0.906 208 T HN 0.324 nan 8.240 nan 0.000 0.528 209 D N 2.055 122.424 120.400 -0.053 0.000 2.567 209 D HA 0.100 4.741 4.640 0.001 0.000 0.275 209 D C 1.211 177.498 176.300 -0.022 0.000 1.195 209 D CA -0.863 53.123 54.000 -0.023 0.000 1.087 209 D CB 0.076 40.888 40.800 0.020 0.000 1.165 209 D HN 0.296 nan 8.370 nan 0.000 0.609 210 Y N 0.362 120.601 120.300 -0.102 0.000 2.114 210 Y HA -0.175 4.375 4.550 0.001 0.000 0.284 210 Y C 2.595 178.482 175.900 -0.022 0.000 1.143 210 Y CA 2.559 60.604 58.100 -0.091 0.000 1.135 210 Y CB -0.437 38.001 38.460 -0.038 0.000 0.980 210 Y HN 0.344 nan 8.280 nan 0.000 0.499 211 S N 0.564 116.312 115.700 0.081 0.000 2.348 211 S HA -0.224 4.247 4.470 0.001 0.000 0.221 211 S C 2.112 176.690 174.600 -0.038 0.000 1.033 211 S CA 1.728 59.945 58.200 0.027 0.000 1.010 211 S CB -0.837 62.408 63.200 0.075 0.000 0.891 211 S HN 0.479 nan 8.310 nan 0.000 0.442 212 I N 2.347 122.902 120.570 -0.026 0.000 2.143 212 I HA -0.332 3.838 4.170 0.001 0.000 0.245 212 I C 2.815 178.904 176.117 -0.047 0.000 1.068 212 I CA 1.463 62.745 61.300 -0.029 0.000 1.326 212 I CB -0.641 37.342 38.000 -0.029 0.000 1.028 212 I HN 0.325 nan 8.210 nan 0.000 0.412 213 A N -0.053 122.710 122.820 -0.094 0.000 1.873 213 A HA -0.251 4.070 4.320 0.001 0.000 0.215 213 A C 2.317 179.836 177.584 -0.107 0.000 1.186 213 A CA 1.870 53.846 52.037 -0.102 0.000 0.616 213 A CB -0.650 18.257 19.000 -0.155 0.000 0.823 213 A HN 0.487 nan 8.150 nan 0.000 0.442 214 E N -0.200 119.866 120.200 -0.223 0.000 2.031 214 E HA -0.138 4.212 4.350 0.001 0.000 0.193 214 E C 2.234 178.831 176.600 -0.006 0.000 0.994 214 E CA 1.073 57.380 56.400 -0.156 0.000 0.800 214 E CB -0.289 29.285 29.700 -0.211 0.000 0.752 214 E HN 0.527 nan 8.360 nan 0.000 0.447 215 A N 1.528 124.341 122.820 -0.011 0.000 1.852 215 A HA -0.279 4.041 4.320 0.001 0.000 0.217 215 A C 2.502 180.104 177.584 0.029 0.000 1.215 215 A CA 2.736 54.781 52.037 0.013 0.000 0.641 215 A CB -1.468 17.535 19.000 0.006 0.000 0.838 215 A HN 0.462 nan 8.150 nan 0.000 0.450 216 A N -1.602 121.236 122.820 0.030 0.000 1.929 216 A HA -0.253 4.067 4.320 0.001 0.000 0.221 216 A C 2.136 179.763 177.584 0.071 0.000 1.211 216 A CA 2.347 54.410 52.037 0.043 0.000 0.657 216 A CB -0.892 18.137 19.000 0.049 0.000 0.827 216 A HN 0.892 nan 8.150 nan 0.000 0.462 217 F N 0.674 120.600 119.950 -0.039 0.000 2.128 217 F HA -0.053 4.474 4.527 0.001 0.000 0.295 217 F C 2.034 177.807 175.800 -0.045 0.000 1.100 217 F CA 1.797 59.773 58.000 -0.040 0.000 1.260 217 F CB -0.361 38.605 39.000 -0.057 0.000 1.009 217 F HN 0.277 nan 8.300 nan 0.000 0.476 218 N N 0.121 118.871 118.700 0.084 0.000 2.520 218 N HA -0.114 4.627 4.740 0.001 0.000 0.185 218 N C 0.336 175.803 175.510 -0.071 0.000 1.068 218 N CA 0.612 53.662 53.050 -0.000 0.000 0.911 218 N CB -0.097 38.424 38.487 0.058 0.000 0.961 218 N HN 0.365 nan 8.380 nan 0.000 0.446 219 K N 0.033 120.386 120.400 -0.078 0.000 2.726 219 K HA 0.154 4.475 4.320 0.001 0.000 0.209 219 K C 0.413 176.948 176.600 -0.107 0.000 1.082 219 K CA -0.251 55.992 56.287 -0.074 0.000 1.081 219 K CB 1.014 33.493 32.500 -0.034 0.000 0.830 219 K HN -0.018 nan 8.250 nan 0.000 0.470 220 G N 2.156 110.835 108.800 -0.202 0.000 2.450 220 G HA2 -0.313 3.648 3.960 0.001 0.000 0.302 220 G HA3 -0.313 3.648 3.960 0.001 0.000 0.302 220 G C 0.437 175.267 174.900 -0.117 0.000 0.957 220 G CA 0.774 45.741 45.100 -0.221 0.000 1.005 220 G HN 0.540 nan 8.290 nan 0.000 0.514 221 E N -1.382 118.774 120.200 -0.074 0.000 2.190 221 E HA 0.077 4.427 4.350 0.001 0.000 0.191 221 E C 1.226 177.830 176.600 0.006 0.000 0.978 221 E CA 0.878 57.264 56.400 -0.023 0.000 0.839 221 E CB 0.413 30.110 29.700 -0.005 0.000 0.787 221 E HN 0.344 nan 8.360 nan 0.000 0.473 222 T N -1.139 113.432 114.554 0.029 0.000 2.863 222 T HA 0.466 4.816 4.350 0.001 0.000 0.285 222 T C 0.535 175.312 174.700 0.128 0.000 1.009 222 T CA -0.144 62.014 62.100 0.097 0.000 0.989 222 T CB 1.662 70.620 68.868 0.150 0.000 1.004 222 T HN 0.032 nan 8.240 nan 0.000 0.455 223 A N 4.725 127.628 122.820 0.139 0.000 1.930 223 A HA 0.287 4.608 4.320 0.001 0.000 0.217 223 A C 0.847 178.641 177.584 0.351 0.000 1.175 223 A CA 1.034 53.173 52.037 0.169 0.000 0.627 223 A CB -0.254 18.822 19.000 0.127 0.000 0.815 223 A HN 0.753 nan 8.150 nan 0.000 0.443 224 M N -1.834 117.960 119.600 0.322 0.000 2.591 224 M HA 0.501 4.981 4.480 0.001 0.000 0.306 224 M C -0.583 175.811 176.300 0.157 0.000 1.190 224 M CA -0.203 55.258 55.300 0.268 0.000 0.889 224 M CB 2.518 35.196 32.600 0.128 0.000 1.728 224 M HN 0.046 nan 8.290 nan 0.000 0.458 225 T N 1.545 116.029 114.554 -0.117 0.000 2.883 225 T HA 0.778 5.129 4.350 0.001 0.000 0.296 225 T C -1.565 173.055 174.700 -0.133 0.000 1.117 225 T CA -0.612 61.401 62.100 -0.145 0.000 1.006 225 T CB 1.257 69.883 68.868 -0.403 0.000 1.191 225 T HN 0.555 nan 8.240 nan 0.000 0.508 226 I N 3.791 124.352 120.570 -0.015 0.000 2.378 226 I HA 0.580 4.750 4.170 0.001 0.000 0.291 226 I C -0.015 176.161 176.117 0.098 0.000 0.992 226 I CA -0.767 60.509 61.300 -0.039 0.000 1.154 226 I CB 1.444 39.340 38.000 -0.173 0.000 1.315 226 I HN 0.433 nan 8.210 nan 0.000 0.448 227 N N 2.896 121.574 118.700 -0.036 0.000 3.127 227 N HA 0.449 5.190 4.740 0.001 0.000 0.239 227 N C -0.893 174.356 175.510 -0.434 0.000 1.407 227 N CA -0.342 52.639 53.050 -0.116 0.000 0.891 227 N CB 2.471 40.867 38.487 -0.151 0.000 1.447 227 N HN 0.710 nan 8.380 nan 0.000 0.507 228 G N 0.190 108.277 108.800 -1.188 0.000 2.531 228 G HA2 0.448 4.409 3.960 0.001 0.000 0.313 228 G HA3 0.448 4.409 3.960 0.001 0.000 0.313 228 G C -1.896 172.103 174.900 -1.502 0.000 1.238 228 G CA -1.121 43.096 45.100 -1.471 0.000 0.994 228 G HN 0.354 nan 8.290 nan 0.000 0.493 229 P HA -0.071 nan 4.420 nan 0.000 0.223 229 P C 1.206 177.806 177.300 -1.166 0.000 1.144 229 P CA 1.069 62.951 63.100 -2.030 0.000 0.783 229 P CB 0.003 30.854 31.700 -1.415 0.000 0.771 230 W N -0.413 120.593 121.300 -0.490 0.000 2.425 230 W HA 0.098 4.758 4.660 0.001 0.000 0.277 230 W C 1.853 178.326 176.519 -0.077 0.000 1.231 230 W CA 0.786 58.002 57.345 -0.215 0.000 1.248 230 W CB -1.693 27.703 29.460 -0.106 0.000 1.117 230 W HN -0.154 nan 8.180 nan 0.000 0.568 231 A N 0.331 122.920 122.820 -0.384 0.000 2.119 231 A HA -0.011 4.309 4.320 0.001 0.000 0.217 231 A C 1.594 179.233 177.584 0.091 0.000 1.153 231 A CA 1.008 52.996 52.037 -0.081 0.000 0.692 231 A CB -1.137 17.754 19.000 -0.182 0.000 0.799 231 A HN 0.409 nan 8.150 nan 0.000 0.458 232 W N 1.289 122.522 121.300 -0.111 0.000 2.332 232 W HA -0.226 4.435 4.660 0.001 0.000 0.321 232 W C 2.796 179.314 176.519 -0.001 0.000 1.219 232 W CA 1.457 58.756 57.345 -0.076 0.000 1.277 232 W CB -1.667 27.812 29.460 0.032 0.000 1.161 232 W HN 0.537 nan 8.180 nan 0.000 0.476 233 S N 0.163 116.030 115.700 0.279 0.000 2.461 233 S HA -0.236 4.234 4.470 0.001 0.000 0.246 233 S C 1.321 176.007 174.600 0.144 0.000 1.007 233 S CA 1.648 59.964 58.200 0.194 0.000 0.976 233 S CB -0.864 62.429 63.200 0.155 0.000 0.763 233 S HN 0.420 nan 8.310 nan 0.000 0.508 234 N N 0.734 119.509 118.700 0.124 0.000 2.322 234 N HA 0.272 5.012 4.740 0.001 0.000 0.181 234 N C 1.240 176.791 175.510 0.069 0.000 1.088 234 N CA 0.787 53.893 53.050 0.093 0.000 0.885 234 N CB 0.124 38.667 38.487 0.095 0.000 1.013 234 N HN 0.516 nan 8.380 nan 0.000 0.472 235 I N 0.494 121.083 120.570 0.033 0.000 3.603 235 I HA -0.002 4.168 4.170 0.001 0.000 0.297 235 I C 1.200 177.409 176.117 0.153 0.000 1.269 235 I CA 0.427 61.717 61.300 -0.016 0.000 1.361 235 I CB 0.009 37.775 38.000 -0.390 0.000 1.063 235 I HN -0.143 nan 8.210 nan 0.000 0.448 236 D N 1.387 121.903 120.400 0.195 0.000 2.091 236 D HA -0.104 4.536 4.640 0.001 0.000 0.199 236 D C 2.187 178.552 176.300 0.109 0.000 0.980 236 D CA 1.755 55.867 54.000 0.187 0.000 0.831 236 D CB -0.325 40.577 40.800 0.170 0.000 0.987 236 D HN 0.252 nan 8.370 nan 0.000 0.460 237 T N 1.005 115.613 114.554 0.091 0.000 2.746 237 T HA -0.151 4.199 4.350 0.001 0.000 0.267 237 T C 2.090 176.819 174.700 0.049 0.000 1.039 237 T CA 1.717 63.855 62.100 0.064 0.000 1.142 237 T CB -0.406 68.499 68.868 0.062 0.000 0.866 237 T HN 0.177 nan 8.240 nan 0.000 0.444 238 S N 0.868 116.597 115.700 0.049 0.000 2.537 238 S HA -0.018 4.452 4.470 0.001 0.000 0.240 238 S C 0.783 175.394 174.600 0.017 0.000 0.981 238 S CA 0.506 58.721 58.200 0.025 0.000 0.948 238 S CB -0.683 62.526 63.200 0.016 0.000 0.759 238 S HN 0.422 nan 8.310 nan 0.000 0.531 239 K N 0.196 120.621 120.400 0.042 0.000 3.689 239 K HA -0.101 4.219 4.320 0.001 0.000 0.276 239 K C -1.232 175.377 176.600 0.015 0.000 0.932 239 K CA 0.585 56.892 56.287 0.033 0.000 0.758 239 K CB -1.775 30.732 32.500 0.011 0.000 1.500 239 K HN 0.363 nan 8.250 nan 0.000 0.448 240 V N 1.540 121.485 119.914 0.051 0.000 2.495 240 V HA 0.207 4.328 4.120 0.001 0.000 0.298 240 V C 0.266 176.394 176.094 0.057 0.000 1.031 240 V CA -0.994 61.306 62.300 0.001 0.000 0.871 240 V CB 1.804 33.560 31.823 -0.111 0.000 0.988 240 V HN 0.400 nan 8.190 nan 0.000 0.432 241 N N 4.584 123.263 118.700 -0.035 0.000 2.406 241 N HA 0.136 4.876 4.740 0.001 0.000 0.269 241 N C -0.903 174.556 175.510 -0.084 0.000 1.210 241 N CA 0.128 53.128 53.050 -0.083 0.000 0.966 241 N CB -0.291 38.141 38.487 -0.091 0.000 1.293 241 N HN 0.674 nan 8.380 nan 0.000 0.491 242 Y N 0.200 120.390 120.300 -0.183 0.000 2.570 242 Y HA 0.839 5.389 4.550 0.001 0.000 0.345 242 Y C 0.001 175.663 175.900 -0.396 0.000 1.014 242 Y CA -1.415 56.546 58.100 -0.232 0.000 1.063 242 Y CB 1.111 39.562 38.460 -0.015 0.000 1.272 242 Y HN 0.249 nan 8.280 nan 0.000 0.477 243 G N 1.331 109.835 108.800 -0.494 0.000 2.591 243 G HA2 0.555 4.515 3.960 0.001 0.000 0.306 243 G HA3 0.555 4.515 3.960 0.001 0.000 0.306 243 G C -2.139 172.631 174.900 -0.216 0.000 1.334 243 G CA -1.005 43.733 45.100 -0.602 0.000 0.981 243 G HN 0.660 nan 8.290 nan 0.000 0.491 244 V N 1.324 121.190 119.914 -0.081 0.000 2.370 244 V HA 0.737 4.858 4.120 0.001 0.000 0.283 244 V C 0.357 176.506 176.094 0.092 0.000 1.023 244 V CA -0.230 62.075 62.300 0.008 0.000 0.857 244 V CB 1.235 32.966 31.823 -0.153 0.000 0.985 244 V HN 0.868 nan 8.190 nan 0.000 0.443 245 T N 3.181 117.822 114.554 0.144 0.000 2.778 245 T HA 0.485 4.836 4.350 0.001 0.000 0.293 245 T C -0.757 173.950 174.700 0.012 0.000 1.144 245 T CA -0.327 61.823 62.100 0.083 0.000 1.010 245 T CB 1.993 70.909 68.868 0.079 0.000 1.325 245 T HN 0.439 nan 8.240 nan 0.000 0.515 246 V N 2.917 122.813 119.914 -0.029 0.000 2.872 246 V HA 0.341 4.461 4.120 0.001 0.000 0.307 246 V C 0.155 176.198 176.094 -0.084 0.000 1.072 246 V CA 0.038 62.309 62.300 -0.049 0.000 1.148 246 V CB 0.100 31.890 31.823 -0.055 0.000 0.954 246 V HN 0.705 nan 8.190 nan 0.000 0.490 247 L N 7.988 129.168 121.223 -0.071 0.000 2.467 247 L HA 0.303 4.643 4.340 0.001 0.000 0.270 247 L C -1.973 174.817 176.870 -0.134 0.000 1.205 247 L CA -1.364 53.417 54.840 -0.099 0.000 0.828 247 L CB 0.270 42.318 42.059 -0.019 0.000 1.101 247 L HN 0.563 nan 8.230 nan 0.000 0.479 248 P HA 0.101 nan 4.420 nan 0.000 0.271 248 P C -0.590 176.695 177.300 -0.026 0.000 1.218 248 P CA -0.521 62.350 63.100 -0.382 0.000 0.780 248 P CB 0.520 31.625 31.700 -0.992 0.000 0.901 249 T N -0.533 114.056 114.554 0.058 0.000 2.849 249 T HA 0.575 4.926 4.350 0.001 0.000 0.284 249 T C -0.731 174.223 174.700 0.424 0.000 1.004 249 T CA -0.391 61.827 62.100 0.197 0.000 1.021 249 T CB 0.294 69.193 68.868 0.053 0.000 1.013 249 T HN 0.279 nan 8.240 nan 0.000 0.527 250 F N 0.801 120.813 119.950 0.103 0.000 2.569 250 F HA 0.508 5.036 4.527 0.001 0.000 0.312 250 F C 0.391 176.125 175.800 -0.110 0.000 1.109 250 F CA -1.152 56.811 58.000 -0.063 0.000 0.919 250 F CB 1.618 40.400 39.000 -0.364 0.000 1.211 250 F HN 0.868 nan 8.300 nan 0.000 0.446 251 K N 4.401 124.084 120.400 -1.195 0.000 3.003 251 K HA -0.200 4.121 4.320 0.001 0.000 0.257 251 K C 0.884 177.279 176.600 -0.342 0.000 0.958 251 K CA 1.075 56.895 56.287 -0.777 0.000 0.707 251 K CB -1.525 30.447 32.500 -0.879 0.000 1.279 251 K HN 1.442 nan 8.250 nan 0.000 0.479 252 G N -0.526 108.141 108.800 -0.221 0.000 2.155 252 G HA2 -0.306 3.654 3.960 0.001 0.000 0.257 252 G HA3 -0.306 3.654 3.960 0.001 0.000 0.257 252 G C -0.341 174.517 174.900 -0.070 0.000 0.983 252 G CA 0.484 45.516 45.100 -0.113 0.000 0.676 252 G HN 0.300 nan 8.290 nan 0.000 0.528 253 Q N 0.007 119.774 119.800 -0.054 0.000 2.322 253 Q HA 0.450 4.790 4.340 0.001 0.000 0.265 253 Q C -2.550 173.468 176.000 0.030 0.000 0.985 253 Q CA -2.351 53.444 55.803 -0.013 0.000 0.849 253 Q CB 1.849 30.579 28.738 -0.013 0.000 1.274 253 Q HN 0.116 nan 8.270 nan 0.000 0.449 254 P HA -0.077 nan 4.420 nan 0.000 0.261 254 P C -0.242 177.074 177.300 0.028 0.000 1.165 254 P CA 0.654 63.764 63.100 0.017 0.000 0.759 254 P CB 0.483 32.177 31.700 -0.010 0.000 0.772 255 S N 2.850 118.591 115.700 0.068 0.000 2.562 255 S HA 0.093 4.564 4.470 0.001 0.000 0.281 255 S C 0.476 175.059 174.600 -0.028 0.000 1.333 255 S CA 0.057 58.286 58.200 0.049 0.000 1.052 255 S CB 0.036 63.351 63.200 0.191 0.000 0.884 255 S HN 0.251 nan 8.310 nan 0.000 0.506 256 K N 3.774 124.110 120.400 -0.106 0.000 2.499 256 K HA 0.299 4.619 4.320 0.001 0.000 0.215 256 K C -2.462 174.069 176.600 -0.114 0.000 1.041 256 K CA -2.003 54.218 56.287 -0.109 0.000 1.031 256 K CB 0.952 33.369 32.500 -0.139 0.000 1.479 256 K HN 0.371 nan 8.250 nan 0.000 0.518 257 P HA 0.020 nan 4.420 nan 0.000 0.272 257 P C -0.600 176.741 177.300 0.067 0.000 1.240 257 P CA -0.257 62.831 63.100 -0.021 0.000 0.791 257 P CB 0.586 32.287 31.700 0.002 0.000 0.978 258 F N 0.137 120.254 119.950 0.278 0.000 2.410 258 F HA 0.171 4.699 4.527 0.001 0.000 0.348 258 F C 0.578 176.593 175.800 0.359 0.000 1.106 258 F CA -0.342 57.892 58.000 0.390 0.000 1.163 258 F CB 0.690 40.036 39.000 0.577 0.000 1.129 258 F HN -0.059 nan 8.300 nan 0.000 0.516 259 V N 3.564 123.785 119.914 0.512 0.000 2.407 259 V HA 0.665 4.785 4.120 0.001 0.000 0.278 259 V C 0.448 176.710 176.094 0.281 0.000 1.037 259 V CA -0.607 61.890 62.300 0.329 0.000 0.900 259 V CB 1.109 33.086 31.823 0.256 0.000 0.983 259 V HN 0.866 nan 8.190 nan 0.000 0.459 260 G N 3.212 112.138 108.800 0.210 0.000 2.448 260 G HA2 0.660 4.620 3.960 0.001 0.000 0.324 260 G HA3 0.660 4.620 3.960 0.001 0.000 0.324 260 G C -1.401 173.502 174.900 0.004 0.000 1.203 260 G CA -0.524 44.684 45.100 0.180 0.000 0.954 260 G HN 0.556 nan 8.290 nan 0.000 0.480 261 V N 2.349 122.258 119.914 -0.010 0.000 2.524 261 V HA 0.269 4.389 4.120 0.001 0.000 0.297 261 V C -0.280 175.778 176.094 -0.060 0.000 1.035 261 V CA -0.754 61.476 62.300 -0.117 0.000 0.867 261 V CB 1.516 33.158 31.823 -0.301 0.000 1.004 261 V HN 0.772 nan 8.190 nan 0.000 0.426 262 L N 5.081 126.269 121.223 -0.059 0.000 2.462 262 L HA 0.444 4.785 4.340 0.001 0.000 0.272 262 L C 0.305 177.183 176.870 0.014 0.000 1.166 262 L CA 1.438 56.261 54.840 -0.027 0.000 0.880 262 L CB 0.688 42.765 42.059 0.029 0.000 1.142 262 L HN 0.777 nan 8.230 nan 0.000 0.473 263 S N 3.298 118.991 115.700 -0.011 0.000 2.570 263 S HA 0.877 5.347 4.470 0.001 0.000 0.286 263 S C -0.863 173.791 174.600 0.090 0.000 1.099 263 S CA -0.435 57.795 58.200 0.050 0.000 0.913 263 S CB 1.871 65.089 63.200 0.030 0.000 1.085 263 S HN 0.864 nan 8.310 nan 0.000 0.480 264 A N 1.401 124.260 122.820 0.065 0.000 2.291 264 A HA 0.802 5.123 4.320 0.001 0.000 0.311 264 A C 0.149 177.759 177.584 0.043 0.000 1.224 264 A CA -0.588 51.260 52.037 -0.315 0.000 0.821 264 A CB 0.515 19.167 19.000 -0.580 0.000 1.172 264 A HN 0.919 nan 8.150 nan 0.000 0.494 265 G N 1.229 109.997 108.800 -0.052 0.000 2.448 265 G HA2 0.595 4.555 3.960 0.001 0.000 0.324 265 G HA3 0.595 4.555 3.960 0.001 0.000 0.324 265 G C -0.743 174.045 174.900 -0.188 0.000 1.203 265 G CA -0.629 44.368 45.100 -0.173 0.000 0.954 265 G HN 0.666 nan 8.290 nan 0.000 0.480 266 I N 1.622 122.125 120.570 -0.111 0.000 2.336 266 I HA 0.141 4.311 4.170 0.001 0.000 0.292 266 I C 0.128 176.195 176.117 -0.083 0.000 0.991 266 I CA -0.969 60.285 61.300 -0.077 0.000 1.227 266 I CB 1.523 39.520 38.000 -0.004 0.000 1.366 266 I HN 0.306 nan 8.210 nan 0.000 0.466 267 N N 4.464 123.125 118.700 -0.065 0.000 2.359 267 N HA -0.012 4.728 4.740 0.001 0.000 0.261 267 N C 0.899 176.382 175.510 -0.044 0.000 1.267 267 N CA 0.338 53.381 53.050 -0.011 0.000 0.864 267 N CB 1.306 39.777 38.487 -0.027 0.000 1.063 267 N HN 0.778 nan 8.380 nan 0.000 0.474 268 A N 3.526 126.315 122.820 -0.051 0.000 2.178 268 A HA -0.007 4.313 4.320 0.001 0.000 0.218 268 A C 1.740 179.289 177.584 -0.060 0.000 1.157 268 A CA 1.604 53.609 52.037 -0.054 0.000 0.689 268 A CB -0.356 18.608 19.000 -0.060 0.000 0.787 268 A HN 0.732 nan 8.150 nan 0.000 0.465 269 A N -0.893 121.881 122.820 -0.076 0.000 2.195 269 A HA 0.567 4.888 4.320 0.001 0.000 0.210 269 A C 1.421 178.966 177.584 -0.065 0.000 1.165 269 A CA 0.804 52.794 52.037 -0.077 0.000 0.806 269 A CB -0.867 18.070 19.000 -0.105 0.000 0.847 269 A HN 0.793 nan 8.150 nan 0.000 0.482 270 S N 1.602 117.266 115.700 -0.061 0.000 2.544 270 S HA 0.356 4.826 4.470 0.001 0.000 0.290 270 S C -0.695 173.882 174.600 -0.037 0.000 1.276 270 S CA -0.731 57.437 58.200 -0.053 0.000 1.075 270 S CB -0.062 63.106 63.200 -0.052 0.000 0.849 270 S HN 0.226 nan 8.310 nan 0.000 0.494 271 P HA 0.023 nan 4.420 nan 0.000 0.241 271 P C -0.340 176.952 177.300 -0.014 0.000 1.191 271 P CA 0.481 63.568 63.100 -0.023 0.000 0.771 271 P CB 0.139 31.825 31.700 -0.023 0.000 0.929 272 N N 0.214 118.906 118.700 -0.014 0.000 2.535 272 N HA 0.128 4.869 4.740 0.001 0.000 0.294 272 N C 0.847 176.361 175.510 0.007 0.000 1.408 272 N CA -0.281 52.768 53.050 -0.001 0.000 0.927 272 N CB 0.508 38.993 38.487 -0.004 0.000 1.276 272 N HN 0.142 nan 8.380 nan 0.000 0.505 273 K N 0.648 121.052 120.400 0.007 0.000 2.152 273 K HA -0.126 4.195 4.320 0.001 0.000 0.206 273 K C 1.451 178.072 176.600 0.036 0.000 1.048 273 K CA 1.028 57.326 56.287 0.018 0.000 0.933 273 K CB 0.331 32.840 32.500 0.014 0.000 0.721 273 K HN 0.157 nan 8.250 nan 0.000 0.447 274 E N 0.962 121.183 120.200 0.037 0.000 2.001 274 E HA -0.154 4.197 4.350 0.001 0.000 0.195 274 E C 2.113 178.758 176.600 0.075 0.000 1.002 274 E CA 1.085 57.515 56.400 0.050 0.000 0.819 274 E CB -0.432 29.294 29.700 0.043 0.000 0.769 274 E HN 0.212 nan 8.360 nan 0.000 0.454 275 L N 0.829 122.106 121.223 0.089 0.000 2.010 275 L HA -0.306 4.034 4.340 0.001 0.000 0.219 275 L C 2.641 179.584 176.870 0.122 0.000 1.077 275 L CA 1.714 56.647 54.840 0.154 0.000 0.773 275 L CB -0.967 41.180 42.059 0.147 0.000 0.892 275 L HN 0.095 nan 8.230 nan 0.000 0.436 276 A N 1.232 124.085 122.820 0.054 0.000 1.896 276 A HA -0.342 3.979 4.320 0.001 0.000 0.220 276 A C 2.344 179.956 177.584 0.047 0.000 1.206 276 A CA 2.877 54.935 52.037 0.034 0.000 0.647 276 A CB -0.689 18.322 19.000 0.017 0.000 0.828 276 A HN 0.599 nan 8.150 nan 0.000 0.455 277 K N -1.198 119.227 120.400 0.040 0.000 2.217 277 K HA -0.078 4.242 4.320 0.001 0.000 0.202 277 K C 1.572 178.150 176.600 -0.037 0.000 1.051 277 K CA 1.594 57.874 56.287 -0.011 0.000 0.952 277 K CB -0.093 32.455 32.500 0.080 0.000 0.736 277 K HN 0.255 nan 8.250 nan 0.000 0.453 278 E N 0.556 120.798 120.200 0.070 0.000 2.072 278 E HA -0.104 4.247 4.350 0.001 0.000 0.191 278 E C 1.517 178.251 176.600 0.223 0.000 0.985 278 E CA 0.786 57.277 56.400 0.153 0.000 0.801 278 E CB -0.490 29.352 29.700 0.236 0.000 0.750 278 E HN 0.381 nan 8.360 nan 0.000 0.452 279 F N 1.078 120.977 119.950 -0.084 0.000 2.043 279 F HA -0.228 4.300 4.527 0.001 0.000 0.297 279 F C 1.943 177.642 175.800 -0.168 0.000 1.121 279 F CA 1.613 59.355 58.000 -0.431 0.000 1.199 279 F CB -0.580 37.941 39.000 -0.799 0.000 0.968 279 F HN -0.012 nan 8.300 nan 0.000 0.478 280 L N -0.199 120.817 121.223 -0.345 0.000 2.093 280 L HA -0.184 4.156 4.340 0.001 0.000 0.208 280 L C 2.362 178.986 176.870 -0.410 0.000 1.085 280 L CA 1.717 56.251 54.840 -0.511 0.000 0.755 280 L CB -0.718 40.973 42.059 -0.613 0.000 0.904 280 L HN 0.224 nan 8.230 nan 0.000 0.435 281 E N -0.380 119.595 120.200 -0.374 0.000 2.299 281 E HA -0.063 4.288 4.350 0.001 0.000 0.193 281 E C 1.062 177.581 176.600 -0.136 0.000 0.998 281 E CA 0.524 56.679 56.400 -0.408 0.000 0.851 281 E CB 0.173 29.498 29.700 -0.624 0.000 0.795 281 E HN 0.500 nan 8.360 nan 0.000 0.492 282 N N -1.228 117.454 118.700 -0.030 0.000 2.159 282 N HA 0.075 4.815 4.740 0.001 0.000 0.217 282 N C 0.226 175.635 175.510 -0.168 0.000 1.223 282 N CA 0.255 53.301 53.050 -0.007 0.000 0.896 282 N CB 0.749 39.289 38.487 0.088 0.000 1.064 282 N HN 0.135 nan 8.380 nan 0.000 0.518 283 Y N -0.255 119.951 120.300 -0.158 0.000 2.921 283 Y HA 0.212 4.762 4.550 0.001 0.000 0.246 283 Y C 1.762 177.487 175.900 -0.292 0.000 1.030 283 Y CA -0.243 57.752 58.100 -0.176 0.000 1.338 283 Y CB -0.179 38.193 38.460 -0.148 0.000 1.493 283 Y HN -0.166 nan 8.280 nan 0.000 0.452 284 L N 0.325 121.317 121.223 -0.385 0.000 2.023 284 L HA 0.048 4.388 4.340 0.001 0.000 0.205 284 L C 1.005 177.792 176.870 -0.138 0.000 1.073 284 L CA 1.780 56.425 54.840 -0.326 0.000 0.745 284 L CB -0.557 41.216 42.059 -0.477 0.000 0.900 284 L HN 0.156 nan 8.230 nan 0.000 0.435 285 L N 0.910 122.085 121.223 -0.080 0.000 2.912 285 L HA 0.116 4.457 4.340 0.001 0.000 0.246 285 L C -0.044 176.868 176.870 0.070 0.000 1.371 285 L CA -0.046 54.830 54.840 0.060 0.000 1.196 285 L CB -1.371 40.831 42.059 0.239 0.000 1.596 285 L HN 0.418 nan 8.230 nan 0.000 0.429 286 T N -6.720 107.822 114.554 -0.020 0.000 2.906 286 T HA 0.291 4.641 4.350 0.001 0.000 0.295 286 T C 0.607 175.241 174.700 -0.110 0.000 1.061 286 T CA -0.887 61.191 62.100 -0.036 0.000 1.000 286 T CB 2.177 71.005 68.868 -0.067 0.000 1.103 286 T HN -0.042 nan 8.240 nan 0.000 0.486 287 D N 1.360 121.699 120.400 -0.102 0.000 2.177 287 D HA -0.165 4.476 4.640 0.001 0.000 0.189 287 D C 1.829 177.906 176.300 -0.372 0.000 1.002 287 D CA 2.191 56.052 54.000 -0.233 0.000 0.845 287 D CB -0.281 40.494 40.800 -0.041 0.000 0.960 287 D HN 0.846 nan 8.370 nan 0.000 0.447 288 E N 0.276 120.362 120.200 -0.190 0.000 2.070 288 E HA -0.118 4.233 4.350 0.001 0.000 0.197 288 E C 2.221 178.732 176.600 -0.149 0.000 1.004 288 E CA 1.394 57.707 56.400 -0.145 0.000 0.805 288 E CB -0.859 28.797 29.700 -0.073 0.000 0.744 288 E HN 0.363 nan 8.360 nan 0.000 0.451 289 G N 1.248 109.967 108.800 -0.134 0.000 2.545 289 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 289 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 289 G C 1.556 176.370 174.900 -0.143 0.000 1.218 289 G CA 1.235 46.272 45.100 -0.106 0.000 0.787 289 G HN 0.165 nan 8.290 nan 0.000 0.571 290 L N -0.013 121.077 121.223 -0.221 0.000 1.994 290 L HA -0.048 4.293 4.340 0.001 0.000 0.208 290 L C 2.721 179.418 176.870 -0.289 0.000 1.071 290 L CA 1.536 56.238 54.840 -0.230 0.000 0.745 290 L CB -0.735 41.186 42.059 -0.230 0.000 0.892 290 L HN 0.359 nan 8.230 nan 0.000 0.431 291 E N 0.474 120.334 120.200 -0.568 0.000 2.136 291 E HA -0.362 3.989 4.350 0.001 0.000 0.208 291 E C 2.120 178.661 176.600 -0.098 0.000 1.035 291 E CA 1.895 58.092 56.400 -0.339 0.000 0.838 291 E CB -0.047 29.479 29.700 -0.290 0.000 0.748 291 E HN 0.506 nan 8.360 nan 0.000 0.459 292 A N 0.124 122.885 122.820 -0.098 0.000 1.858 292 A HA -0.148 4.172 4.320 0.001 0.000 0.216 292 A C 2.430 179.990 177.584 -0.041 0.000 1.190 292 A CA 1.720 53.729 52.037 -0.046 0.000 0.617 292 A CB -0.722 18.260 19.000 -0.030 0.000 0.827 292 A HN 0.223 nan 8.150 nan 0.000 0.443 293 V N 0.848 120.731 119.914 -0.051 0.000 2.295 293 V HA -0.273 3.847 4.120 0.001 0.000 0.246 293 V C 2.384 178.464 176.094 -0.024 0.000 1.049 293 V CA 2.343 64.613 62.300 -0.050 0.000 1.024 293 V CB -1.269 30.519 31.823 -0.058 0.000 0.648 293 V HN 0.726 nan 8.190 nan 0.000 0.447 294 N N 0.009 118.715 118.700 0.011 0.000 2.348 294 N HA -0.196 4.545 4.740 0.001 0.000 0.185 294 N C 1.695 177.241 175.510 0.060 0.000 1.019 294 N CA 1.351 54.444 53.050 0.072 0.000 0.880 294 N CB -0.158 38.443 38.487 0.189 0.000 0.965 294 N HN 0.459 nan 8.380 nan 0.000 0.437 295 K N -0.280 120.138 120.400 0.031 0.000 2.062 295 K HA -0.082 4.239 4.320 0.001 0.000 0.205 295 K C 1.484 178.081 176.600 -0.005 0.000 1.051 295 K CA 1.258 57.558 56.287 0.022 0.000 0.941 295 K CB -0.158 32.349 32.500 0.011 0.000 0.719 295 K HN 0.179 nan 8.250 nan 0.000 0.440 296 D N 0.266 120.643 120.400 -0.039 0.000 2.084 296 D HA -0.075 4.565 4.640 0.001 0.000 0.194 296 D C -0.122 176.143 176.300 -0.059 0.000 0.990 296 D CA 1.460 55.413 54.000 -0.078 0.000 0.826 296 D CB 0.325 41.036 40.800 -0.149 0.000 0.971 296 D HN -0.162 nan 8.370 nan 0.000 0.453 297 K N -0.618 119.757 120.400 -0.042 0.000 2.469 297 K HA 0.439 4.759 4.320 0.001 0.000 0.254 297 K C -2.622 173.989 176.600 0.018 0.000 0.939 297 K CA -2.342 53.940 56.287 -0.009 0.000 0.812 297 K CB 2.562 35.051 32.500 -0.019 0.000 1.301 297 K HN -0.132 nan 8.250 nan 0.000 0.433 298 P HA 0.036 nan 4.420 nan 0.000 0.268 298 P C 0.046 177.375 177.300 0.047 0.000 1.204 298 P CA 0.132 63.275 63.100 0.070 0.000 0.768 298 P CB 0.643 32.403 31.700 0.101 0.000 0.842 299 L N 1.550 122.812 121.223 0.064 0.000 2.509 299 L HA 0.145 4.486 4.340 0.001 0.000 0.222 299 L C 1.694 178.582 176.870 0.031 0.000 1.123 299 L CA 0.974 55.842 54.840 0.045 0.000 0.856 299 L CB -0.767 41.336 42.059 0.074 0.000 0.985 299 L HN 0.730 nan 8.230 nan 0.000 0.456 300 G N 0.243 109.068 108.800 0.042 0.000 2.498 300 G HA2 -0.252 3.709 3.960 0.001 0.000 0.251 300 G HA3 -0.252 3.709 3.960 0.001 0.000 0.251 300 G C -0.015 174.926 174.900 0.069 0.000 1.170 300 G CA -0.256 44.861 45.100 0.028 0.000 0.944 300 G HN 0.465 nan 8.290 nan 0.000 0.567 301 A N -0.346 122.508 122.820 0.057 0.000 2.322 301 A HA 0.829 5.150 4.320 0.001 0.000 0.269 301 A C 0.551 178.165 177.584 0.050 0.000 1.094 301 A CA 0.616 52.684 52.037 0.052 0.000 0.807 301 A CB 0.943 19.968 19.000 0.040 0.000 1.047 301 A HN 2.341 nan 8.150 nan 0.000 0.487 302 V N -1.462 118.491 119.914 0.065 0.000 2.735 302 V HA 0.741 4.861 4.120 0.001 0.000 0.310 302 V C 0.729 176.886 176.094 0.105 0.000 1.061 302 V CA -0.111 62.245 62.300 0.092 0.000 0.913 302 V CB 1.054 32.980 31.823 0.171 0.000 1.005 302 V HN 1.465 nan 8.190 nan 0.000 0.428 303 A N 3.471 126.318 122.820 0.046 0.000 2.172 303 A HA 0.170 4.491 4.320 0.001 0.000 0.216 303 A C 0.871 178.524 177.584 0.116 0.000 1.154 303 A CA 1.108 53.153 52.037 0.014 0.000 0.701 303 A CB -0.516 18.372 19.000 -0.186 0.000 0.789 303 A HN 1.188 nan 8.150 nan 0.000 0.465 304 L N -0.455 120.845 121.223 0.128 0.000 2.264 304 L HA 0.391 4.732 4.340 0.001 0.000 0.289 304 L C 0.861 177.818 176.870 0.144 0.000 1.044 304 L CA -0.272 54.619 54.840 0.084 0.000 0.807 304 L CB 0.869 42.974 42.059 0.078 0.000 1.192 304 L HN 0.186 nan 8.230 nan 0.000 0.425 305 K N 1.651 122.024 120.400 -0.044 0.000 1.987 305 K HA -0.208 4.113 4.320 0.001 0.000 0.216 305 K C 2.042 178.674 176.600 0.054 0.000 1.051 305 K CA 2.430 58.642 56.287 -0.125 0.000 0.942 305 K CB -0.301 31.978 32.500 -0.367 0.000 0.722 305 K HN 0.931 nan 8.250 nan 0.000 0.444 306 S N 0.236 115.961 115.700 0.041 0.000 2.359 306 S HA -0.263 4.207 4.470 0.001 0.000 0.223 306 S C 2.127 176.807 174.600 0.132 0.000 1.039 306 S CA 1.554 59.800 58.200 0.076 0.000 1.042 306 S CB -0.833 62.410 63.200 0.073 0.000 0.915 306 S HN 0.420 nan 8.310 nan 0.000 0.439 307 Y N 2.396 122.723 120.300 0.046 0.000 2.457 307 Y HA 0.144 4.694 4.550 0.001 0.000 0.292 307 Y C 2.385 178.330 175.900 0.076 0.000 1.125 307 Y CA 1.174 59.305 58.100 0.052 0.000 1.254 307 Y CB -0.350 38.135 38.460 0.043 0.000 1.012 307 Y HN 0.351 nan 8.280 nan 0.000 0.555 308 E N 1.031 121.278 120.200 0.078 0.000 2.077 308 E HA -0.219 4.131 4.350 0.001 0.000 0.193 308 E C 1.735 178.329 176.600 -0.009 0.000 0.989 308 E CA 2.081 58.511 56.400 0.050 0.000 0.800 308 E CB -0.231 29.632 29.700 0.271 0.000 0.746 308 E HN 0.632 nan 8.360 nan 0.000 0.452 309 E N 0.141 120.364 120.200 0.038 0.000 2.204 309 E HA -0.196 4.155 4.350 0.001 0.000 0.195 309 E C 1.961 178.532 176.600 -0.048 0.000 0.990 309 E CA 1.039 57.451 56.400 0.020 0.000 0.821 309 E CB -0.096 29.633 29.700 0.047 0.000 0.750 309 E HN 0.435 nan 8.360 nan 0.000 0.477 310 E N 0.778 120.903 120.200 -0.125 0.000 2.072 310 E HA -0.151 4.200 4.350 0.001 0.000 0.190 310 E C 1.985 178.461 176.600 -0.206 0.000 0.982 310 E CA 0.624 56.924 56.400 -0.166 0.000 0.803 310 E CB 0.112 29.690 29.700 -0.203 0.000 0.755 310 E HN 0.250 nan 8.360 nan 0.000 0.453 311 L N 0.257 121.293 121.223 -0.312 0.000 2.240 311 L HA 0.021 4.361 4.340 0.001 0.000 0.211 311 L C 2.420 179.237 176.870 -0.088 0.000 1.106 311 L CA 0.611 55.324 54.840 -0.212 0.000 0.793 311 L CB -0.268 41.643 42.059 -0.247 0.000 0.927 311 L HN 0.134 nan 8.230 nan 0.000 0.446 312 A N -0.015 122.762 122.820 -0.070 0.000 2.248 312 A HA -0.124 4.197 4.320 0.001 0.000 0.210 312 A C 2.075 179.640 177.584 -0.031 0.000 1.174 312 A CA 0.848 52.867 52.037 -0.030 0.000 0.750 312 A CB -0.383 18.611 19.000 -0.011 0.000 0.780 312 A HN 0.314 nan 8.150 nan 0.000 0.478 313 K N 0.004 120.378 120.400 -0.044 0.000 2.365 313 K HA -0.082 4.239 4.320 0.001 0.000 0.199 313 K C 0.039 176.614 176.600 -0.042 0.000 1.045 313 K CA 0.644 56.908 56.287 -0.038 0.000 0.962 313 K CB 0.061 32.539 32.500 -0.037 0.000 0.759 313 K HN 0.404 nan 8.250 nan 0.000 0.469 314 D N 0.937 121.312 120.400 -0.042 0.000 2.380 314 D HA 0.060 4.700 4.640 0.001 0.000 0.230 314 D C -1.732 174.533 176.300 -0.060 0.000 1.154 314 D CA -2.641 51.326 54.000 -0.054 0.000 0.859 314 D CB 1.369 42.147 40.800 -0.036 0.000 1.045 314 D HN -0.149 nan 8.370 nan 0.000 0.495 315 P HA -0.215 nan 4.420 nan 0.000 0.217 315 P C 1.139 178.391 177.300 -0.080 0.000 1.151 315 P CA 1.197 64.254 63.100 -0.073 0.000 0.849 315 P CB 0.344 31.992 31.700 -0.086 0.000 0.787 316 R N -0.571 119.825 120.500 -0.174 0.000 2.073 316 R HA -0.059 4.282 4.340 0.001 0.000 0.234 316 R C 2.646 178.971 176.300 0.042 0.000 1.134 316 R CA 1.249 57.188 56.100 -0.269 0.000 0.952 316 R CB -0.953 28.838 30.300 -0.849 0.000 0.850 316 R HN 0.239 nan 8.270 nan 0.000 0.433 317 I N 0.723 121.361 120.570 0.114 0.000 2.252 317 I HA -0.231 3.939 4.170 0.001 0.000 0.245 317 I C 2.599 178.784 176.117 0.112 0.000 1.102 317 I CA 1.086 62.520 61.300 0.224 0.000 1.385 317 I CB -0.340 37.758 38.000 0.163 0.000 1.064 317 I HN 0.217 nan 8.210 nan 0.000 0.414 318 A N 0.617 123.464 122.820 0.045 0.000 1.933 318 A HA -0.171 4.149 4.320 0.001 0.000 0.218 318 A C 2.479 180.074 177.584 0.019 0.000 1.175 318 A CA 1.858 53.905 52.037 0.016 0.000 0.628 318 A CB -0.716 18.281 19.000 -0.004 0.000 0.814 318 A HN 0.442 nan 8.150 nan 0.000 0.444 319 A N -1.264 121.577 122.820 0.036 0.000 1.968 319 A HA 0.007 4.327 4.320 0.001 0.000 0.217 319 A C 2.243 179.862 177.584 0.059 0.000 1.169 319 A CA 2.003 54.061 52.037 0.036 0.000 0.638 319 A CB -1.032 17.992 19.000 0.040 0.000 0.812 319 A HN 0.414 nan 8.150 nan 0.000 0.446 320 T N -0.183 114.441 114.554 0.117 0.000 2.708 320 T HA -0.190 4.161 4.350 0.001 0.000 0.266 320 T C 1.934 176.667 174.700 0.055 0.000 1.037 320 T CA 1.958 64.129 62.100 0.117 0.000 1.146 320 T CB -0.277 68.698 68.868 0.179 0.000 0.865 320 T HN 0.446 nan 8.240 nan 0.000 0.435 321 M N 1.455 121.071 119.600 0.027 0.000 2.117 321 M HA -0.009 4.472 4.480 0.001 0.000 0.262 321 M C 2.083 178.335 176.300 -0.080 0.000 1.065 321 M CA 1.578 56.857 55.300 -0.034 0.000 1.114 321 M CB -0.469 32.083 32.600 -0.079 0.000 1.361 321 M HN 0.213 nan 8.290 nan 0.000 0.408 322 E N -0.646 119.518 120.200 -0.061 0.000 2.072 322 E HA -0.202 4.149 4.350 0.001 0.000 0.190 322 E C 1.632 178.188 176.600 -0.073 0.000 0.982 322 E CA 1.097 57.450 56.400 -0.079 0.000 0.803 322 E CB -0.061 29.608 29.700 -0.053 0.000 0.755 322 E HN 0.548 nan 8.360 nan 0.000 0.453 323 N N 0.780 119.459 118.700 -0.035 0.000 2.104 323 N HA -0.161 4.579 4.740 0.001 0.000 0.190 323 N C 1.714 177.212 175.510 -0.020 0.000 1.024 323 N CA 1.335 54.371 53.050 -0.022 0.000 0.853 323 N CB -0.461 38.028 38.487 0.002 0.000 1.008 323 N HN 0.217 nan 8.380 nan 0.000 0.424 324 A N 1.084 123.900 122.820 -0.005 0.000 1.908 324 A HA -0.182 4.138 4.320 0.001 0.000 0.218 324 A C 2.110 179.624 177.584 -0.116 0.000 1.181 324 A CA 1.408 53.463 52.037 0.031 0.000 0.627 324 A CB -0.657 18.407 19.000 0.107 0.000 0.818 324 A HN 0.362 nan 8.150 nan 0.000 0.445 325 Q N -0.848 118.783 119.800 -0.281 0.000 2.364 325 Q HA -0.061 4.279 4.340 0.001 0.000 0.207 325 Q C 1.357 177.189 176.000 -0.279 0.000 0.970 325 Q CA 1.190 56.691 55.803 -0.504 0.000 0.888 325 Q CB -0.008 28.455 28.738 -0.458 0.000 0.951 325 Q HN 0.629 nan 8.270 nan 0.000 0.469 326 K N -0.636 119.676 120.400 -0.146 0.000 2.358 326 K HA 0.142 4.463 4.320 0.001 0.000 0.197 326 K C 0.578 177.155 176.600 -0.038 0.000 1.025 326 K CA 0.013 56.252 56.287 -0.081 0.000 1.104 326 K CB 1.052 33.517 32.500 -0.059 0.000 0.855 326 K HN 0.064 nan 8.250 nan 0.000 0.531 327 G N 1.027 109.817 108.800 -0.016 0.000 2.642 327 G HA2 0.163 4.124 3.960 0.001 0.000 0.291 327 G HA3 0.163 4.124 3.960 0.001 0.000 0.291 327 G C -1.284 173.676 174.900 0.100 0.000 1.345 327 G CA -0.397 44.725 45.100 0.037 0.000 1.043 327 G HN 0.080 nan 8.290 nan 0.000 0.528 328 E N -0.194 120.095 120.200 0.148 0.000 2.081 328 E HA 0.334 4.684 4.350 0.001 0.000 0.276 328 E C -0.015 176.827 176.600 0.404 0.000 0.950 328 E CA -0.529 56.023 56.400 0.254 0.000 0.776 328 E CB 0.576 30.419 29.700 0.239 0.000 1.094 328 E HN 0.278 nan 8.360 nan 0.000 0.402 329 I N 4.264 125.017 120.570 0.305 0.000 2.845 329 I HA -0.116 4.054 4.170 0.001 0.000 0.296 329 I C 0.930 177.250 176.117 0.338 0.000 1.216 329 I CA 0.843 62.301 61.300 0.263 0.000 1.438 329 I CB 0.370 38.449 38.000 0.132 0.000 1.342 329 I HN 0.552 nan 8.210 nan 0.000 0.577 330 M N 8.380 128.221 119.600 0.402 0.000 2.185 330 M HA 0.262 4.742 4.480 0.001 0.000 0.357 330 M C -2.236 174.090 176.300 0.044 0.000 1.260 330 M CA -1.497 53.913 55.300 0.183 0.000 1.124 330 M CB 0.872 33.522 32.600 0.083 0.000 1.600 330 M HN 0.185 nan 8.290 nan 0.000 0.467 331 P HA 0.010 nan 4.420 nan 0.000 0.263 331 P C -0.675 176.416 177.300 -0.348 0.000 1.195 331 P CA 0.159 62.951 63.100 -0.513 0.000 0.762 331 P CB 0.300 31.580 31.700 -0.700 0.000 0.799 332 N N 3.500 122.061 118.700 -0.232 0.000 2.280 332 N HA 0.011 4.751 4.740 0.001 0.000 0.192 332 N C 0.814 176.279 175.510 -0.075 0.000 1.109 332 N CA 0.010 52.980 53.050 -0.133 0.000 0.855 332 N CB -0.622 37.870 38.487 0.009 0.000 0.974 332 N HN 0.419 nan 8.380 nan 0.000 0.482 333 I N -1.939 118.530 120.570 -0.167 0.000 3.138 333 I HA 0.222 4.393 4.170 0.001 0.000 0.288 333 I C -1.276 174.759 176.117 -0.137 0.000 1.148 333 I CA -1.489 59.728 61.300 -0.139 0.000 1.315 333 I CB 0.399 38.202 38.000 -0.329 0.000 1.426 333 I HN -0.269 nan 8.210 nan 0.000 0.615 334 P HA -0.061 nan 4.420 nan 0.000 0.221 334 P C 1.091 178.364 177.300 -0.044 0.000 1.155 334 P CA 1.212 64.282 63.100 -0.050 0.000 0.812 334 P CB 0.067 31.756 31.700 -0.019 0.000 0.801 335 Q N -1.239 118.491 119.800 -0.117 0.000 2.561 335 Q HA -0.051 4.289 4.340 0.001 0.000 0.217 335 Q C 1.992 178.087 176.000 0.158 0.000 0.980 335 Q CA 0.881 56.673 55.803 -0.018 0.000 0.927 335 Q CB -0.715 27.902 28.738 -0.203 0.000 0.980 335 Q HN 0.148 nan 8.270 nan 0.000 0.525 336 M N -0.209 119.398 119.600 0.011 0.000 2.193 336 M HA -0.103 4.377 4.480 0.001 0.000 0.265 336 M C 1.853 178.194 176.300 0.068 0.000 1.071 336 M CA 1.661 56.954 55.300 -0.012 0.000 1.140 336 M CB -0.458 32.032 32.600 -0.183 0.000 1.369 336 M HN 0.251 nan 8.290 nan 0.000 0.423 337 S N 0.318 116.119 115.700 0.168 0.000 2.359 337 S HA -0.148 4.323 4.470 0.001 0.000 0.224 337 S C 2.165 176.967 174.600 0.337 0.000 1.035 337 S CA 1.457 59.828 58.200 0.287 0.000 1.018 337 S CB -1.421 61.874 63.200 0.158 0.000 0.876 337 S HN 0.540 nan 8.310 nan 0.000 0.448 338 A N 1.295 124.281 122.820 0.276 0.000 1.902 338 A HA 0.035 4.356 4.320 0.001 0.000 0.217 338 A C 1.951 179.780 177.584 0.407 0.000 1.181 338 A CA 1.467 53.730 52.037 0.377 0.000 0.623 338 A CB -1.175 17.988 19.000 0.273 0.000 0.818 338 A HN 0.573 nan 8.150 nan 0.000 0.443 339 F N -0.815 119.183 119.950 0.079 0.000 2.063 339 F HA -0.274 4.253 4.527 0.001 0.000 0.298 339 F C 2.060 177.765 175.800 -0.160 0.000 1.109 339 F CA 2.090 59.979 58.000 -0.185 0.000 1.212 339 F CB -0.416 38.312 39.000 -0.453 0.000 0.973 339 F HN 0.443 nan 8.300 nan 0.000 0.480 340 W N -0.283 121.116 121.300 0.166 0.000 2.289 340 W HA -0.324 4.336 4.660 0.001 0.000 0.328 340 W C 2.661 179.153 176.519 -0.045 0.000 1.241 340 W CA 1.655 59.036 57.345 0.060 0.000 1.221 340 W CB -1.389 28.156 29.460 0.141 0.000 1.175 340 W HN 0.324 nan 8.180 nan 0.000 0.457 341 Y N 0.025 120.471 120.300 0.244 0.000 2.465 341 Y HA -0.023 4.527 4.550 0.001 0.000 0.289 341 Y C 1.859 177.788 175.900 0.048 0.000 1.150 341 Y CA 0.771 58.945 58.100 0.124 0.000 1.293 341 Y CB -1.614 36.900 38.460 0.091 0.000 0.977 341 Y HN -0.048 nan 8.280 nan 0.000 0.556 342 A N 0.752 122.807 122.820 -1.275 0.000 1.898 342 A HA -0.026 4.295 4.320 0.001 0.000 0.214 342 A C 2.257 179.541 177.584 -0.501 0.000 1.183 342 A CA 1.741 53.141 52.037 -1.061 0.000 0.622 342 A CB -1.116 17.403 19.000 -0.802 0.000 0.824 342 A HN 0.332 nan 8.150 nan 0.000 0.444 343 V N 0.208 119.858 119.914 -0.441 0.000 2.427 343 V HA -0.209 3.912 4.120 0.001 0.000 0.248 343 V C 2.563 178.619 176.094 -0.063 0.000 1.051 343 V CA 2.142 64.288 62.300 -0.257 0.000 1.048 343 V CB -0.955 30.645 31.823 -0.371 0.000 0.666 343 V HN 0.645 nan 8.190 nan 0.000 0.456 344 R N 0.544 121.034 120.500 -0.016 0.000 2.105 344 R HA -0.165 4.176 4.340 0.001 0.000 0.239 344 R C 2.265 178.573 176.300 0.012 0.000 1.135 344 R CA 2.341 58.478 56.100 0.062 0.000 0.967 344 R CB -0.758 29.610 30.300 0.114 0.000 0.861 344 R HN 0.471 nan 8.270 nan 0.000 0.442 345 T N -0.044 114.470 114.554 -0.066 0.000 2.851 345 T HA 0.085 4.435 4.350 0.001 0.000 0.262 345 T C 1.676 176.346 174.700 -0.049 0.000 1.043 345 T CA 0.957 63.026 62.100 -0.052 0.000 1.140 345 T CB -0.260 68.557 68.868 -0.085 0.000 0.872 345 T HN 0.446 nan 8.240 nan 0.000 0.446 346 A N 1.186 123.957 122.820 -0.080 0.000 1.859 346 A HA -0.121 4.199 4.320 0.001 0.000 0.217 346 A C 2.532 180.106 177.584 -0.017 0.000 1.198 346 A CA 1.849 53.852 52.037 -0.056 0.000 0.629 346 A CB -1.259 17.697 19.000 -0.074 0.000 0.830 346 A HN 0.324 nan 8.150 nan 0.000 0.446 347 V N -0.232 119.686 119.914 0.008 0.000 2.255 347 V HA -0.269 3.851 4.120 0.001 0.000 0.247 347 V C 2.400 178.505 176.094 0.019 0.000 1.051 347 V CA 2.195 64.513 62.300 0.029 0.000 1.018 347 V CB -0.734 31.134 31.823 0.075 0.000 0.641 347 V HN 0.529 nan 8.190 nan 0.000 0.445 348 I N 0.865 121.448 120.570 0.021 0.000 2.530 348 I HA -0.190 3.981 4.170 0.001 0.000 0.257 348 I C 2.018 178.138 176.117 0.006 0.000 1.179 348 I CA 1.386 62.695 61.300 0.016 0.000 1.440 348 I CB -0.779 37.235 38.000 0.023 0.000 1.087 348 I HN 0.381 nan 8.210 nan 0.000 0.440 349 N N -0.089 118.611 118.700 0.000 0.000 2.368 349 N HA 0.108 4.848 4.740 0.001 0.000 0.178 349 N C 1.940 177.446 175.510 -0.006 0.000 1.021 349 N CA 1.182 54.230 53.050 -0.003 0.000 0.875 349 N CB -0.347 38.136 38.487 -0.007 0.000 1.020 349 N HN 0.307 nan 8.380 nan 0.000 0.433 350 A N 1.205 124.020 122.820 -0.007 0.000 1.902 350 A HA 0.067 4.388 4.320 0.001 0.000 0.217 350 A C 2.269 179.848 177.584 -0.009 0.000 1.181 350 A CA 1.881 53.913 52.037 -0.009 0.000 0.623 350 A CB -0.745 18.250 19.000 -0.009 0.000 0.818 350 A HN 0.287 nan 8.150 nan 0.000 0.443 351 A N 0.150 122.966 122.820 -0.006 0.000 2.014 351 A HA -0.001 4.319 4.320 0.001 0.000 0.218 351 A C 2.353 179.930 177.584 -0.013 0.000 1.163 351 A CA 1.937 53.968 52.037 -0.010 0.000 0.652 351 A CB -0.716 18.280 19.000 -0.007 0.000 0.808 351 A HN 0.941 nan 8.150 nan 0.000 0.449 352 S N -2.072 113.623 115.700 -0.009 0.000 2.527 352 S HA 0.341 4.811 4.470 0.001 0.000 0.222 352 S C 1.527 176.120 174.600 -0.010 0.000 0.985 352 S CA 1.112 59.306 58.200 -0.009 0.000 0.921 352 S CB -0.269 62.927 63.200 -0.005 0.000 0.772 352 S HN 1.845 nan 8.310 nan 0.000 0.529 353 G N 2.003 110.797 108.800 -0.011 0.000 2.176 353 G HA2 -0.350 3.610 3.960 0.001 0.000 0.253 353 G HA3 -0.350 3.610 3.960 0.001 0.000 0.253 353 G C 0.803 175.699 174.900 -0.008 0.000 0.979 353 G CA 0.384 45.477 45.100 -0.011 0.000 0.641 353 G HN 0.597 nan 8.290 nan 0.000 0.530 354 R N 0.078 120.575 120.500 -0.006 0.000 2.189 354 R HA 0.145 4.486 4.340 0.001 0.000 0.218 354 R C 0.833 177.130 176.300 -0.005 0.000 1.074 354 R CA 1.484 57.581 56.100 -0.004 0.000 0.991 354 R CB 0.018 30.317 30.300 -0.003 0.000 0.883 354 R HN 0.539 nan 8.270 nan 0.000 0.457 355 Q N -0.300 119.496 119.800 -0.006 0.000 2.482 355 Q HA 0.137 4.478 4.340 0.001 0.000 0.286 355 Q C -1.171 174.824 176.000 -0.008 0.000 1.007 355 Q CA -0.576 55.223 55.803 -0.007 0.000 0.801 355 Q CB 2.464 31.197 28.738 -0.009 0.000 1.455 355 Q HN 0.229 nan 8.270 nan 0.000 0.398 356 T N -2.348 112.202 114.554 -0.007 0.000 2.813 356 T HA 0.183 4.534 4.350 0.001 0.000 0.297 356 T C 1.419 176.113 174.700 -0.010 0.000 1.036 356 T CA -0.480 61.615 62.100 -0.007 0.000 1.044 356 T CB 0.590 69.455 68.868 -0.005 0.000 0.993 356 T HN 0.337 nan 8.240 nan 0.000 0.535 357 V N 2.050 121.958 119.914 -0.010 0.000 2.231 357 V HA -0.237 3.883 4.120 0.001 0.000 0.250 357 V C 2.628 178.714 176.094 -0.014 0.000 1.058 357 V CA 2.471 64.764 62.300 -0.013 0.000 1.022 357 V CB -0.857 30.959 31.823 -0.011 0.000 0.640 357 V HN 0.956 nan 8.190 nan 0.000 0.445 358 D N 0.608 121.002 120.400 -0.010 0.000 2.149 358 D HA -0.167 4.474 4.640 0.001 0.000 0.198 358 D C 2.178 178.471 176.300 -0.012 0.000 0.990 358 D CA 1.649 55.642 54.000 -0.010 0.000 0.839 358 D CB -0.206 40.591 40.800 -0.005 0.000 0.948 358 D HN 0.516 nan 8.370 nan 0.000 0.460 359 A N 1.736 124.550 122.820 -0.010 0.000 1.855 359 A HA 0.021 4.341 4.320 0.001 0.000 0.215 359 A C 2.465 180.039 177.584 -0.017 0.000 1.191 359 A CA 2.104 54.135 52.037 -0.010 0.000 0.613 359 A CB -0.794 18.201 19.000 -0.007 0.000 0.829 359 A HN 0.257 nan 8.150 nan 0.000 0.442 360 A N -0.301 122.508 122.820 -0.019 0.000 1.877 360 A HA -0.048 4.273 4.320 0.001 0.000 0.216 360 A C 2.187 179.748 177.584 -0.039 0.000 1.186 360 A CA 1.532 53.553 52.037 -0.028 0.000 0.620 360 A CB -0.684 18.301 19.000 -0.024 0.000 0.822 360 A HN 0.467 nan 8.150 nan 0.000 0.443 361 L N -0.915 120.288 121.223 -0.033 0.000 2.083 361 L HA -0.199 4.141 4.340 0.001 0.000 0.209 361 L C 3.024 179.869 176.870 -0.043 0.000 1.083 361 L CA 1.072 55.888 54.840 -0.039 0.000 0.752 361 L CB -0.459 41.582 42.059 -0.030 0.000 0.899 361 L HN 0.462 nan 8.230 nan 0.000 0.433 362 A N -0.323 122.478 122.820 -0.031 0.000 1.970 362 A HA -0.001 4.319 4.320 0.001 0.000 0.216 362 A C 2.501 180.068 177.584 -0.028 0.000 1.170 362 A CA 1.248 53.270 52.037 -0.025 0.000 0.645 362 A CB -0.471 18.520 19.000 -0.014 0.000 0.816 362 A HN 0.364 nan 8.150 nan 0.000 0.447 363 A N 0.065 122.866 122.820 -0.032 0.000 1.930 363 A HA 0.202 4.523 4.320 0.001 0.000 0.217 363 A C 2.453 180.003 177.584 -0.056 0.000 1.175 363 A CA 1.816 53.834 52.037 -0.032 0.000 0.627 363 A CB -0.901 18.082 19.000 -0.028 0.000 0.815 363 A HN 0.974 nan 8.150 nan 0.000 0.443 364 A N -0.872 121.894 122.820 -0.090 0.000 1.908 364 A HA -0.246 4.075 4.320 0.001 0.000 0.218 364 A C 2.144 179.653 177.584 -0.126 0.000 1.181 364 A CA 1.718 53.663 52.037 -0.154 0.000 0.627 364 A CB -0.589 18.294 19.000 -0.195 0.000 0.818 364 A HN 0.624 nan 8.150 nan 0.000 0.445 365 Q N -0.795 118.956 119.800 -0.082 0.000 2.096 365 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 365 Q C 2.396 178.392 176.000 -0.006 0.000 0.982 365 Q CA 2.305 58.083 55.803 -0.043 0.000 0.850 365 Q CB -0.357 28.365 28.738 -0.026 0.000 0.901 365 Q HN 0.919 nan 8.270 nan 0.000 0.422 366 T N -1.215 113.337 114.554 -0.004 0.000 2.746 366 T HA -0.128 4.222 4.350 0.001 0.000 0.267 366 T C 1.473 176.196 174.700 0.038 0.000 1.039 366 T CA 1.541 63.653 62.100 0.020 0.000 1.142 366 T CB -0.213 68.665 68.868 0.017 0.000 0.866 366 T HN 0.130 nan 8.240 nan 0.000 0.444 367 N N 1.851 120.564 118.700 0.021 0.000 2.270 367 N HA 0.253 4.994 4.740 0.001 0.000 0.181 367 N C 2.172 177.748 175.510 0.110 0.000 1.016 367 N CA 1.264 54.356 53.050 0.070 0.000 0.870 367 N CB -0.726 37.769 38.487 0.013 0.000 0.979 367 N HN 0.635 nan 8.380 nan 0.000 0.431 368 A N 0.371 123.214 122.820 0.038 0.000 1.930 368 A HA 0.136 4.457 4.320 0.001 0.000 0.217 368 A C 2.018 179.693 177.584 0.152 0.000 1.175 368 A CA 1.655 53.744 52.037 0.087 0.000 0.627 368 A CB -0.558 18.442 19.000 -0.001 0.000 0.815 368 A HN 0.272 nan 8.150 nan 0.000 0.443 369 A N -1.463 121.427 122.820 0.117 0.000 2.251 369 A HA 0.587 4.907 4.320 0.001 0.000 0.209 369 A C 1.874 179.522 177.584 0.107 0.000 1.187 369 A CA 1.168 53.280 52.037 0.126 0.000 0.823 369 A CB -0.340 18.723 19.000 0.103 0.000 0.846 369 A HN 0.811 nan 8.150 nan 0.000 0.486 370 A N -1.177 121.707 122.820 0.108 0.000 1.988 370 A HA 0.301 4.621 4.320 0.001 0.000 0.201 370 A C 1.883 179.529 177.584 0.103 0.000 1.410 370 A CA 0.848 52.942 52.037 0.095 0.000 0.832 370 A CB -0.307 18.744 19.000 0.084 0.000 0.981 370 A HN 0.377 nan 8.150 nan 0.000 0.492 371 M N -0.016 119.666 119.600 0.137 0.000 2.476 371 M HA 0.023 4.503 4.480 0.001 0.000 0.262 371 M C 1.996 178.357 176.300 0.102 0.000 1.079 371 M CA 1.055 56.426 55.300 0.118 0.000 1.104 371 M CB -0.071 32.628 32.600 0.165 0.000 1.409 371 M HN 0.471 nan 8.290 nan 0.000 0.467 372 A N -0.864 122.032 122.820 0.128 0.000 1.898 372 A HA -0.155 4.165 4.320 0.001 0.000 0.216 372 A C 2.111 179.741 177.584 0.075 0.000 1.181 372 A CA 2.129 54.233 52.037 0.111 0.000 0.620 372 A CB -1.057 18.027 19.000 0.141 0.000 0.819 372 A HN 0.485 nan 8.150 nan 0.000 0.442 373 T N -1.196 113.404 114.554 0.075 0.000 3.067 373 T HA 0.123 4.473 4.350 0.001 0.000 0.261 373 T C 1.655 176.391 174.700 0.061 0.000 1.110 373 T CA 0.766 62.903 62.100 0.061 0.000 1.113 373 T CB -0.415 68.489 68.868 0.060 0.000 0.917 373 T HN 0.309 nan 8.240 nan 0.000 0.499 374 L N 0.475 121.736 121.223 0.063 0.000 2.217 374 L HA 0.115 4.455 4.340 0.001 0.000 0.211 374 L C 2.649 179.551 176.870 0.054 0.000 1.107 374 L CA 1.262 56.137 54.840 0.059 0.000 0.783 374 L CB -0.257 41.830 42.059 0.047 0.000 0.919 374 L HN 0.361 nan 8.230 nan 0.000 0.442 375 E N -0.141 120.086 120.200 0.044 0.000 2.216 375 E HA -0.160 4.190 4.350 0.001 0.000 0.192 375 E C 1.953 178.580 176.600 0.045 0.000 0.988 375 E CA 0.500 56.922 56.400 0.036 0.000 0.834 375 E CB 0.343 30.059 29.700 0.026 0.000 0.772 375 E HN 0.257 nan 8.360 nan 0.000 0.479 376 K N 0.254 120.682 120.400 0.047 0.000 2.097 376 K HA -0.114 4.206 4.320 0.001 0.000 0.205 376 K C 2.009 178.641 176.600 0.054 0.000 1.050 376 K CA 0.594 56.906 56.287 0.042 0.000 0.938 376 K CB -0.105 32.416 32.500 0.035 0.000 0.718 376 K HN 0.170 nan 8.250 nan 0.000 0.442 377 L N 0.949 122.219 121.223 0.078 0.000 2.291 377 L HA 0.041 4.382 4.340 0.001 0.000 0.214 377 L C 2.400 179.406 176.870 0.227 0.000 1.120 377 L CA 0.989 55.905 54.840 0.127 0.000 0.799 377 L CB -0.424 41.728 42.059 0.155 0.000 0.925 377 L HN 0.171 nan 8.230 nan 0.000 0.446 378 M N -0.999 118.696 119.600 0.157 0.000 2.132 378 M HA -0.249 4.231 4.480 0.001 0.000 0.263 378 M C 2.033 178.417 176.300 0.139 0.000 1.065 378 M CA 1.665 57.052 55.300 0.146 0.000 1.122 378 M CB 0.059 32.696 32.600 0.061 0.000 1.365 378 M HN -0.030 nan 8.290 nan 0.000 0.411 379 K N 0.591 121.043 120.400 0.087 0.000 2.217 379 K HA 0.068 4.389 4.320 0.001 0.000 0.202 379 K C 1.825 178.455 176.600 0.049 0.000 1.051 379 K CA 1.296 57.618 56.287 0.058 0.000 0.952 379 K CB -0.461 32.059 32.500 0.033 0.000 0.736 379 K HN 0.463 nan 8.250 nan 0.000 0.453 380 A N -0.584 122.260 122.820 0.040 0.000 2.015 380 A HA -0.069 4.252 4.320 0.001 0.000 0.219 380 A C 1.826 179.346 177.584 -0.106 0.000 1.163 380 A CA 1.087 53.096 52.037 -0.048 0.000 0.646 380 A CB -0.472 18.471 19.000 -0.094 0.000 0.806 380 A HN 0.226 nan 8.150 nan 0.000 0.448 381 F N -0.942 119.006 119.950 -0.004 0.000 2.148 381 F HA 0.054 4.581 4.527 0.001 0.000 0.285 381 F C 2.481 178.277 175.800 -0.007 0.000 1.092 381 F CA 1.505 59.502 58.000 -0.005 0.000 1.218 381 F CB -0.149 38.848 39.000 -0.005 0.000 1.059 381 F HN 0.199 nan 8.300 nan 0.000 0.490 382 E N 0.505 120.829 120.200 0.207 0.000 2.015 382 E HA -0.164 4.187 4.350 0.001 0.000 0.191 382 E C 2.105 178.742 176.600 0.061 0.000 0.991 382 E CA 1.776 58.242 56.400 0.110 0.000 0.802 382 E CB -0.414 29.329 29.700 0.072 0.000 0.759 382 E HN 0.188 nan 8.360 nan 0.000 0.447 383 S N -0.677 115.048 115.700 0.043 0.000 2.603 383 S HA -0.027 4.444 4.470 0.001 0.000 0.229 383 S C 1.550 176.154 174.600 0.006 0.000 0.972 383 S CA 0.497 58.707 58.200 0.018 0.000 0.935 383 S CB 0.040 63.246 63.200 0.010 0.000 0.769 383 S HN 0.238 nan 8.310 nan 0.000 0.536 384 L N 0.660 121.888 121.223 0.009 0.000 2.519 384 L HA 0.421 4.761 4.340 0.001 0.000 0.194 384 L C 2.655 179.523 176.870 -0.002 0.000 1.072 384 L CA 1.376 56.209 54.840 -0.012 0.000 0.845 384 L CB -0.872 41.160 42.059 -0.047 0.000 1.138 384 L HN 0.204 nan 8.230 nan 0.000 0.487 385 K N -0.498 119.915 120.400 0.021 0.000 2.209 385 K HA -0.095 4.225 4.320 0.001 0.000 0.204 385 K C 2.214 178.831 176.600 0.028 0.000 1.048 385 K CA 1.702 58.010 56.287 0.035 0.000 0.940 385 K CB -1.435 31.119 32.500 0.089 0.000 0.729 385 K HN 0.569 nan 8.250 nan 0.000 0.451 386 S N -0.849 114.867 115.700 0.027 0.000 2.326 386 S HA 0.015 4.485 4.470 0.001 0.000 0.211 386 S C 2.116 176.719 174.600 0.005 0.000 1.031 386 S CA 2.012 60.222 58.200 0.016 0.000 0.985 386 S CB -0.785 62.424 63.200 0.015 0.000 0.961 386 S HN 0.974 nan 8.310 nan 0.000 0.436 387 F N 1.480 121.431 119.950 0.000 0.000 2.293 387 F HA 0.197 4.724 4.527 0.001 0.000 0.300 387 F C 3.020 178.815 175.800 -0.008 0.000 1.086 387 F CA 1.692 59.688 58.000 -0.006 0.000 1.375 387 F CB -1.867 37.126 39.000 -0.011 0.000 1.045 387 F HN 0.739 nan 8.300 nan 0.000 0.516 388 Q N -0.628 119.168 119.800 -0.007 0.000 1.889 388 Q HA 0.269 4.609 4.340 0.001 0.000 0.211 388 Q C 1.279 177.274 176.000 -0.007 0.000 0.988 388 Q CA 3.303 59.100 55.803 -0.010 0.000 0.861 388 Q CB -1.220 27.511 28.738 -0.013 0.000 0.922 388 Q HN 2.227 nan 8.270 nan 0.000 0.425 389 Q N -2.506 117.292 119.800 -0.002 0.000 3.256 389 Q HA 0.568 4.908 4.340 0.001 0.000 0.182 389 Q C -0.436 175.567 176.000 0.005 0.000 0.867 389 Q CA 1.171 56.974 55.803 -0.001 0.000 1.337 389 Q CB -1.004 27.732 28.738 -0.003 0.000 1.538 389 Q HN 1.990 nan 8.270 nan 0.000 0.646 390 Q N 0.000 119.805 119.800 0.009 0.000 2.315 390 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 390 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 390 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 390 Q HN 0.000 nan 8.270 nan 0.000 0.481