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 2ok2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTHMEE TSPAVEALEN LDPDSLTPRQ ALEWIYRLKS DATA SEQUENCE LV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 I N 1.601 122.146 120.570 -0.043 0.000 8.603 2 I HA -0.196 3.973 4.170 -0.001 0.000 0.126 2 I C -0.162 175.932 176.117 -0.038 0.000 1.853 2 I CA 0.479 61.750 61.300 -0.048 0.000 2.050 2 I CB -0.883 37.074 38.000 -0.071 0.000 3.850 2 I HN 0.562 nan 8.210 nan 0.000 0.173 3 E N 6.112 126.294 120.200 -0.029 0.000 2.301 3 E HA 0.462 4.811 4.350 -0.001 0.000 0.275 3 E C -0.065 176.523 176.600 -0.021 0.000 1.030 3 E CA -0.947 55.440 56.400 -0.022 0.000 0.852 3 E CB 1.449 31.140 29.700 -0.015 0.000 1.060 3 E HN 0.531 nan 8.360 nan 0.000 0.401 4 E N 2.240 122.430 120.200 -0.016 0.000 2.373 4 E HA 0.283 4.632 4.350 -0.001 0.000 0.267 4 E C 0.358 176.955 176.600 -0.005 0.000 1.032 4 E CA 0.576 56.970 56.400 -0.011 0.000 0.889 4 E CB 0.350 30.044 29.700 -0.009 0.000 0.984 4 E HN 0.858 nan 8.360 nan 0.000 0.425 5 G N 3.359 112.161 108.800 0.003 0.000 2.135 5 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.183 5 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.183 5 G C -0.238 174.673 174.900 0.018 0.000 1.004 5 G CA 0.214 45.321 45.100 0.011 0.000 0.677 5 G HN 0.670 nan 8.290 nan 0.000 0.512 6 K N -0.569 119.839 120.400 0.013 0.000 2.660 6 K HA 0.582 4.901 4.320 -0.001 0.000 0.285 6 K C -1.682 174.901 176.600 -0.029 0.000 0.997 6 K CA -1.005 55.285 56.287 0.006 0.000 0.861 6 K CB 0.829 33.327 32.500 -0.004 0.000 1.469 6 K HN 0.247 nan 8.250 nan 0.000 0.395 7 L N 2.530 123.712 121.223 -0.067 0.000 2.362 7 L HA 0.568 4.907 4.340 -0.001 0.000 0.275 7 L C -0.704 176.093 176.870 -0.122 0.000 0.998 7 L CA -1.318 53.439 54.840 -0.139 0.000 0.820 7 L CB 2.065 43.950 42.059 -0.291 0.000 1.270 7 L HN 0.311 nan 8.230 nan 0.000 0.415 8 V N 4.526 124.378 119.914 -0.103 0.000 2.417 8 V HA 0.496 4.615 4.120 -0.001 0.000 0.291 8 V C -0.020 176.032 176.094 -0.070 0.000 1.024 8 V CA -0.318 61.947 62.300 -0.058 0.000 0.861 8 V CB 2.044 33.852 31.823 -0.025 0.000 0.985 8 V HN 0.505 nan 8.190 nan 0.000 0.436 9 I N 3.660 124.243 120.570 0.023 0.000 2.474 9 I HA 0.473 4.642 4.170 -0.001 0.000 0.294 9 I C -1.143 175.182 176.117 0.346 0.000 1.005 9 I CA -0.471 60.894 61.300 0.108 0.000 1.113 9 I CB 2.193 40.233 38.000 0.066 0.000 1.289 9 I HN 0.500 nan 8.210 nan 0.000 0.436 10 W N 7.012 128.371 121.300 0.098 0.000 2.529 10 W HA 0.703 5.362 4.660 -0.001 0.000 0.321 10 W C -0.462 176.150 176.519 0.155 0.000 1.047 10 W CA -1.054 56.345 57.345 0.090 0.000 1.216 10 W CB 1.329 30.845 29.460 0.093 0.000 1.357 10 W HN 0.202 nan 8.180 nan 0.000 0.489 11 I N 3.050 123.784 120.570 0.274 0.000 2.827 11 I HA 0.308 4.477 4.170 -0.001 0.000 0.298 11 I C -0.318 175.874 176.117 0.126 0.000 1.235 11 I CA -0.759 60.644 61.300 0.172 0.000 1.021 11 I CB 1.685 39.614 38.000 -0.117 0.000 1.259 11 I HN 0.286 nan 8.210 nan 0.000 0.427 12 N N 3.728 122.483 118.700 0.092 0.000 2.441 12 N HA 0.170 4.909 4.740 -0.001 0.000 0.251 12 N C 1.191 176.669 175.510 -0.054 0.000 1.242 12 N CA 1.268 54.334 53.050 0.026 0.000 0.898 12 N CB 1.489 39.877 38.487 -0.164 0.000 1.100 12 N HN 0.770 nan 8.380 nan 0.000 0.443 13 G N 1.436 110.190 108.800 -0.076 0.000 2.485 13 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.221 13 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.221 13 G C 0.731 175.588 174.900 -0.071 0.000 1.115 13 G CA 1.314 46.333 45.100 -0.136 0.000 0.751 13 G HN 0.854 nan 8.290 nan 0.000 0.567 14 D N -0.558 119.726 120.400 -0.195 0.000 2.340 14 D HA 0.085 4.725 4.640 -0.001 0.000 0.220 14 D C 0.901 177.108 176.300 -0.155 0.000 1.039 14 D CA 0.155 54.031 54.000 -0.206 0.000 0.866 14 D CB 0.182 40.732 40.800 -0.417 0.000 0.913 14 D HN 0.014 nan 8.370 nan 0.000 0.523 15 K N 0.246 120.566 120.400 -0.134 0.000 2.148 15 K HA 0.539 4.858 4.320 -0.001 0.000 0.239 15 K C 0.967 177.516 176.600 -0.086 0.000 1.018 15 K CA -0.720 55.509 56.287 -0.097 0.000 0.923 15 K CB 0.447 32.873 32.500 -0.123 0.000 1.117 15 K HN 0.026 nan 8.250 nan 0.000 0.477 16 G N 1.647 110.389 108.800 -0.097 0.000 3.458 16 G HA2 0.124 4.083 3.960 -0.001 0.000 0.256 16 G HA3 0.124 4.083 3.960 -0.001 0.000 0.256 16 G C 0.686 175.489 174.900 -0.163 0.000 0.938 16 G CA -0.239 44.762 45.100 -0.164 0.000 1.890 16 G HN 0.590 nan 8.290 nan 0.000 0.639 17 Y N -0.584 119.659 120.300 -0.095 0.000 2.352 17 Y HA -0.057 4.492 4.550 -0.001 0.000 0.292 17 Y C 2.009 177.900 175.900 -0.016 0.000 1.136 17 Y CA 0.996 59.053 58.100 -0.072 0.000 1.227 17 Y CB -0.556 37.878 38.460 -0.042 0.000 0.991 17 Y HN 0.381 nan 8.280 nan 0.000 0.545 18 N N 0.838 119.400 118.700 -0.230 0.000 2.142 18 N HA -0.082 4.657 4.740 -0.001 0.000 0.186 18 N C 2.264 177.765 175.510 -0.014 0.000 1.023 18 N CA 0.910 53.924 53.050 -0.059 0.000 0.852 18 N CB -0.533 37.876 38.487 -0.131 0.000 0.998 18 N HN 0.529 nan 8.380 nan 0.000 0.424 19 G N 1.827 110.596 108.800 -0.052 0.000 2.513 19 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 19 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 19 G C 1.457 176.378 174.900 0.035 0.000 1.160 19 G CA 0.722 45.819 45.100 -0.006 0.000 0.767 19 G HN 0.162 nan 8.290 nan 0.000 0.571 20 L N 1.311 122.553 121.223 0.031 0.000 2.046 20 L HA 0.147 4.486 4.340 -0.001 0.000 0.208 20 L C 3.031 179.980 176.870 0.131 0.000 1.077 20 L CA 2.215 57.098 54.840 0.072 0.000 0.747 20 L CB -0.689 41.364 42.059 -0.010 0.000 0.896 20 L HN 0.245 nan 8.230 nan 0.000 0.432 21 A N -1.302 121.584 122.820 0.110 0.000 2.014 21 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 21 A C 2.161 179.818 177.584 0.121 0.000 1.163 21 A CA 1.371 53.476 52.037 0.113 0.000 0.652 21 A CB -0.513 18.555 19.000 0.113 0.000 0.808 21 A HN 0.570 nan 8.150 nan 0.000 0.449 22 E N -0.336 119.929 120.200 0.107 0.000 2.077 22 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 22 E C 1.937 178.629 176.600 0.154 0.000 0.989 22 E CA 1.395 57.858 56.400 0.106 0.000 0.800 22 E CB -0.174 29.570 29.700 0.073 0.000 0.746 22 E HN 0.426 nan 8.360 nan 0.000 0.452 23 V N 0.382 120.408 119.914 0.187 0.000 2.343 23 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 23 V C 2.346 178.697 176.094 0.427 0.000 1.051 23 V CA 1.883 64.344 62.300 0.270 0.000 1.036 23 V CB -1.058 30.897 31.823 0.219 0.000 0.654 23 V HN 0.421 nan 8.190 nan 0.000 0.451 24 G N -0.430 108.613 108.800 0.406 0.000 2.450 24 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 24 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 24 G C 1.705 176.746 174.900 0.235 0.000 1.130 24 G CA 1.027 46.294 45.100 0.279 0.000 0.760 24 G HN 0.478 nan 8.290 nan 0.000 0.557 25 K N -0.083 120.429 120.400 0.188 0.000 2.116 25 K HA 0.093 4.412 4.320 -0.001 0.000 0.203 25 K C 2.416 179.108 176.600 0.153 0.000 1.052 25 K CA 0.750 57.121 56.287 0.141 0.000 0.952 25 K CB -0.087 32.476 32.500 0.105 0.000 0.729 25 K HN 0.185 nan 8.250 nan 0.000 0.446 26 K N 0.247 120.767 120.400 0.201 0.000 2.074 26 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 26 K C 1.933 178.682 176.600 0.248 0.000 1.048 26 K CA 1.533 57.965 56.287 0.241 0.000 0.926 26 K CB -0.167 32.518 32.500 0.309 0.000 0.713 26 K HN 0.070 nan 8.250 nan 0.000 0.444 27 F N 1.731 121.696 119.950 0.025 0.000 2.102 27 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 27 F C 2.407 178.130 175.800 -0.130 0.000 1.105 27 F CA 1.935 59.769 58.000 -0.276 0.000 1.239 27 F CB -0.100 38.767 39.000 -0.222 0.000 0.991 27 F HN 0.170 nan 8.300 nan 0.000 0.474 28 E N 0.514 120.744 120.200 0.049 0.000 2.077 28 E HA -0.318 4.031 4.350 -0.001 0.000 0.193 28 E C 2.264 178.817 176.600 -0.079 0.000 0.989 28 E CA 1.561 57.938 56.400 -0.038 0.000 0.800 28 E CB -0.249 29.476 29.700 0.041 0.000 0.746 28 E HN 0.448 nan 8.360 nan 0.000 0.452 29 K N 0.149 120.537 120.400 -0.020 0.000 2.097 29 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 29 K C 1.446 178.027 176.600 -0.032 0.000 1.049 29 K CA 1.937 58.220 56.287 -0.007 0.000 0.933 29 K CB 0.057 32.579 32.500 0.037 0.000 0.717 29 K HN 0.064 nan 8.250 nan 0.000 0.442 30 D N -0.566 119.801 120.400 -0.054 0.000 2.162 30 D HA -0.040 4.599 4.640 -0.001 0.000 0.205 30 D C 1.481 177.682 176.300 -0.165 0.000 0.964 30 D CA 1.270 55.241 54.000 -0.049 0.000 0.847 30 D CB 0.093 40.948 40.800 0.090 0.000 0.988 30 D HN 0.215 nan 8.370 nan 0.000 0.480 31 T N -1.552 112.787 114.554 -0.358 0.000 3.039 31 T HA 0.269 4.618 4.350 -0.001 0.000 0.250 31 T C 1.394 175.935 174.700 -0.265 0.000 1.052 31 T CA 0.771 62.599 62.100 -0.453 0.000 1.125 31 T CB 0.710 68.924 68.868 -1.089 0.000 0.908 31 T HN 0.248 nan 8.240 nan 0.000 0.473 32 G N 1.479 110.161 108.800 -0.197 0.000 2.143 32 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.249 32 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.249 32 G C -0.127 174.725 174.900 -0.081 0.000 0.981 32 G CA -0.228 44.810 45.100 -0.104 0.000 0.665 32 G HN 0.472 nan 8.290 nan 0.000 0.528 33 I N 0.734 121.239 120.570 -0.107 0.000 2.355 33 I HA 0.408 4.577 4.170 -0.001 0.000 0.288 33 I C 0.425 176.594 176.117 0.087 0.000 0.999 33 I CA -1.083 60.224 61.300 0.012 0.000 1.163 33 I CB 1.743 39.807 38.000 0.107 0.000 1.316 33 I HN 0.176 nan 8.210 nan 0.000 0.454 34 K N 5.458 125.890 120.400 0.053 0.000 2.298 34 K HA 0.524 4.843 4.320 -0.001 0.000 0.280 34 K C -1.138 175.478 176.600 0.027 0.000 1.032 34 K CA -0.293 56.020 56.287 0.044 0.000 0.958 34 K CB 0.754 33.266 32.500 0.021 0.000 0.978 34 K HN 0.412 nan 8.250 nan 0.000 0.472 35 V N 3.988 123.907 119.914 0.008 0.000 2.378 35 V HA 0.222 4.341 4.120 -0.001 0.000 0.288 35 V C -0.548 175.514 176.094 -0.054 0.000 1.016 35 V CA -0.766 61.479 62.300 -0.091 0.000 0.840 35 V CB 1.646 33.345 31.823 -0.207 0.000 0.994 35 V HN 0.843 nan 8.190 nan 0.000 0.431 36 T N 4.762 119.285 114.554 -0.052 0.000 2.770 36 T HA 0.455 4.804 4.350 -0.001 0.000 0.297 36 T C -0.204 174.503 174.700 0.012 0.000 0.997 36 T CA -0.266 61.831 62.100 -0.006 0.000 0.949 36 T CB 1.286 70.160 68.868 0.010 0.000 0.941 36 T HN 0.329 nan 8.240 nan 0.000 0.457 37 V N 4.676 124.608 119.914 0.030 0.000 2.383 37 V HA 0.402 4.521 4.120 -0.001 0.000 0.275 37 V C 0.224 176.341 176.094 0.039 0.000 1.036 37 V CA -0.502 61.832 62.300 0.057 0.000 0.889 37 V CB 1.190 33.060 31.823 0.077 0.000 0.985 37 V HN 0.823 nan 8.190 nan 0.000 0.459 38 E N 2.702 122.936 120.200 0.056 0.000 2.312 38 E HA 0.602 4.951 4.350 -0.001 0.000 0.267 38 E C -1.169 175.314 176.600 -0.196 0.000 0.894 38 E CA -0.773 55.551 56.400 -0.127 0.000 0.773 38 E CB 2.003 31.672 29.700 -0.051 0.000 1.241 38 E HN 0.981 nan 8.360 nan 0.000 0.432 39 H N -0.463 118.381 119.070 -0.376 0.000 2.514 39 H HA 0.332 4.887 4.556 -0.001 0.000 0.226 39 H C -2.736 172.367 175.328 -0.375 0.000 1.421 39 H CA -2.067 53.750 56.048 -0.386 0.000 1.394 39 H CB -0.349 29.053 29.762 -0.600 0.000 1.701 39 H HN 0.178 nan 8.280 nan 0.000 0.515 40 P HA 0.115 nan 4.420 nan 0.000 0.274 40 P C -0.190 176.956 177.300 -0.257 0.000 1.237 40 P CA -0.286 62.541 63.100 -0.456 0.000 0.793 40 P CB 1.492 32.730 31.700 -0.771 0.000 0.977 41 D N -0.048 120.239 120.400 -0.189 0.000 2.362 41 D HA 0.061 4.700 4.640 -0.001 0.000 0.242 41 D C -0.139 176.096 176.300 -0.107 0.000 1.132 41 D CA -0.454 53.483 54.000 -0.104 0.000 0.907 41 D CB 0.176 40.935 40.800 -0.070 0.000 1.195 41 D HN 0.345 nan 8.370 nan 0.000 0.429 42 K N 0.068 120.436 120.400 -0.053 0.000 3.071 42 K HA -0.211 4.109 4.320 -0.001 0.000 0.262 42 K C 0.931 177.475 176.600 -0.093 0.000 0.977 42 K CA 0.652 56.904 56.287 -0.058 0.000 0.721 42 K CB -1.512 30.958 32.500 -0.049 0.000 1.293 42 K HN 0.574 nan 8.250 nan 0.000 0.475 43 L N -0.385 120.790 121.223 -0.079 0.000 2.191 43 L HA -0.122 4.217 4.340 -0.001 0.000 0.212 43 L C 2.181 179.047 176.870 -0.008 0.000 1.103 43 L CA 1.909 56.734 54.840 -0.025 0.000 0.769 43 L CB -0.370 41.745 42.059 0.093 0.000 0.908 43 L HN 0.285 nan 8.230 nan 0.000 0.438 44 E N 0.769 120.752 120.200 -0.362 0.000 2.418 44 E HA -0.202 4.147 4.350 -0.001 0.000 0.197 44 E C 1.391 177.943 176.600 -0.080 0.000 1.026 44 E CA 1.268 57.377 56.400 -0.485 0.000 0.862 44 E CB -0.216 28.539 29.700 -1.575 0.000 0.799 44 E HN 0.820 nan 8.360 nan 0.000 0.518 45 E N 0.449 120.620 120.200 -0.049 0.000 2.290 45 E HA 0.048 4.397 4.350 -0.001 0.000 0.197 45 E C 1.909 178.538 176.600 0.048 0.000 0.948 45 E CA 0.190 56.613 56.400 0.038 0.000 0.895 45 E CB 0.250 29.963 29.700 0.021 0.000 0.865 45 E HN 0.150 nan 8.360 nan 0.000 0.486 46 K N 0.531 120.972 120.400 0.067 0.000 2.116 46 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 46 K C 1.880 178.630 176.600 0.251 0.000 1.052 46 K CA 0.557 56.908 56.287 0.108 0.000 0.952 46 K CB -0.029 32.480 32.500 0.014 0.000 0.729 46 K HN -0.002 nan 8.250 nan 0.000 0.446 47 F N 3.135 123.188 119.950 0.172 0.000 2.026 47 F HA -0.123 4.403 4.527 -0.001 0.000 0.296 47 F C -1.225 174.458 175.800 -0.195 0.000 1.133 47 F CA 1.334 59.335 58.000 0.001 0.000 1.188 47 F CB -1.003 37.856 39.000 -0.235 0.000 0.968 47 F HN 0.061 nan 8.300 nan 0.000 0.476 48 P HA -0.257 nan 4.420 nan 0.000 0.217 48 P C 1.400 178.633 177.300 -0.112 0.000 1.148 48 P CA 1.970 64.891 63.100 -0.297 0.000 0.828 48 P CB -0.374 31.334 31.700 0.013 0.000 0.783 49 Q N 0.516 120.310 119.800 -0.010 0.000 2.046 49 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 49 Q C 2.001 178.072 176.000 0.119 0.000 0.975 49 Q CA 2.189 58.073 55.803 0.135 0.000 0.836 49 Q CB -0.253 28.504 28.738 0.032 0.000 0.896 49 Q HN 0.202 nan 8.270 nan 0.000 0.428 50 V N -2.951 116.941 119.914 -0.035 0.000 2.992 50 V HA 0.277 4.397 4.120 -0.001 0.000 0.250 50 V C 1.993 177.943 176.094 -0.240 0.000 1.090 50 V CA 1.001 63.264 62.300 -0.062 0.000 1.101 50 V CB -0.443 31.399 31.823 0.032 0.000 0.743 50 V HN 0.326 nan 8.190 nan 0.000 0.468 51 A N 0.882 123.394 122.820 -0.513 0.000 1.968 51 A HA 0.263 4.582 4.320 -0.001 0.000 0.217 51 A C 2.462 179.812 177.584 -0.390 0.000 1.169 51 A CA 1.672 53.332 52.037 -0.630 0.000 0.638 51 A CB -0.859 17.344 19.000 -1.328 0.000 0.812 51 A HN 0.921 nan 8.150 nan 0.000 0.446 52 A N -1.108 121.529 122.820 -0.304 0.000 1.927 52 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 52 A C 2.276 179.712 177.584 -0.247 0.000 1.185 52 A CA 2.456 54.346 52.037 -0.245 0.000 0.639 52 A CB -1.179 17.684 19.000 -0.229 0.000 0.820 52 A HN 0.419 nan 8.150 nan 0.000 0.451 53 T N -1.883 112.552 114.554 -0.198 0.000 3.129 53 T HA 0.362 4.711 4.350 -0.001 0.000 0.251 53 T C 1.087 175.700 174.700 -0.145 0.000 1.117 53 T CA 1.357 63.358 62.100 -0.164 0.000 1.034 53 T CB -0.492 68.317 68.868 -0.100 0.000 0.968 53 T HN 1.662 nan 8.240 nan 0.000 0.526 54 G N 1.233 109.931 108.800 -0.170 0.000 2.132 54 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.228 54 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.228 54 G C -0.167 174.652 174.900 -0.134 0.000 1.000 54 G CA 0.249 45.261 45.100 -0.146 0.000 0.693 54 G HN 0.566 nan 8.290 nan 0.000 0.515 55 D N -0.546 119.761 120.400 -0.155 0.000 2.666 55 D HA 0.681 5.320 4.640 -0.001 0.000 0.252 55 D C 0.879 177.046 176.300 -0.221 0.000 1.143 55 D CA 1.086 55.005 54.000 -0.136 0.000 1.096 55 D CB 1.554 42.310 40.800 -0.074 0.000 1.260 55 D HN 1.421 nan 8.370 nan 0.000 0.633 56 G N 0.291 108.961 108.800 -0.217 0.000 2.631 56 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.504 56 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.504 56 G C -2.786 171.807 174.900 -0.511 0.000 1.306 56 G CA -0.420 44.393 45.100 -0.479 0.000 0.897 56 G HN 0.435 nan 8.290 nan 0.000 0.520 57 P HA 0.321 nan 4.420 nan 0.000 0.276 57 P C 0.115 177.236 177.300 -0.299 0.000 1.261 57 P CA -0.204 62.529 63.100 -0.611 0.000 0.800 57 P CB 0.934 32.059 31.700 -0.960 0.000 1.066 58 D N -0.177 120.105 120.400 -0.197 0.000 2.123 58 D HA 0.008 4.647 4.640 -0.001 0.000 0.200 58 D C 0.660 176.898 176.300 -0.105 0.000 0.976 58 D CA 1.484 55.411 54.000 -0.123 0.000 0.831 58 D CB 0.214 40.950 40.800 -0.108 0.000 0.974 58 D HN 0.340 nan 8.370 nan 0.000 0.469 59 I N 1.260 121.763 120.570 -0.110 0.000 2.465 59 I HA 0.235 4.404 4.170 -0.001 0.000 0.291 59 I C -0.529 175.557 176.117 -0.051 0.000 1.014 59 I CA -0.675 60.592 61.300 -0.057 0.000 1.093 59 I CB 3.063 41.087 38.000 0.039 0.000 1.267 59 I HN -0.146 nan 8.210 nan 0.000 0.431 60 I N 6.459 126.942 120.570 -0.145 0.000 2.389 60 I HA 0.445 4.614 4.170 -0.001 0.000 0.288 60 I C -1.434 174.768 176.117 0.142 0.000 0.999 60 I CA -0.486 60.739 61.300 -0.125 0.000 1.129 60 I CB 1.293 38.766 38.000 -0.878 0.000 1.288 60 I HN 0.325 nan 8.210 nan 0.000 0.444 61 F N 7.959 128.047 119.950 0.229 0.000 2.415 61 F HA 0.508 5.034 4.527 -0.001 0.000 0.348 61 F C -0.096 175.968 175.800 0.439 0.000 1.119 61 F CA -0.114 58.070 58.000 0.307 0.000 1.069 61 F CB 1.066 40.174 39.000 0.181 0.000 1.124 61 F HN 0.436 nan 8.300 nan 0.000 0.472 62 W N 1.893 123.376 121.300 0.306 0.000 3.059 62 W HA 0.614 5.273 4.660 -0.001 0.000 0.329 62 W C -1.311 175.100 176.519 -0.180 0.000 1.246 62 W CA -1.366 56.056 57.345 0.128 0.000 1.190 62 W CB 1.579 31.227 29.460 0.314 0.000 1.423 62 W HN 0.628 nan 8.180 nan 0.000 0.571 63 A N 2.817 125.276 122.820 -0.601 0.000 2.531 63 A HA -0.019 4.300 4.320 -0.001 0.000 0.236 63 A C 1.483 178.880 177.584 -0.313 0.000 1.062 63 A CA 0.987 52.793 52.037 -0.385 0.000 0.760 63 A CB -0.185 18.554 19.000 -0.435 0.000 0.995 63 A HN 0.818 nan 8.150 nan 0.000 0.501 64 H N 1.860 120.674 119.070 -0.427 0.000 2.492 64 H HA -0.191 4.364 4.556 -0.001 0.000 0.296 64 H C 0.995 176.208 175.328 -0.190 0.000 1.095 64 H CA 1.673 57.439 56.048 -0.469 0.000 1.281 64 H CB -0.360 29.240 29.762 -0.269 0.000 1.374 64 H HN 0.816 nan 8.280 nan 0.000 0.545 65 D N 1.087 121.046 120.400 -0.734 0.000 2.219 65 D HA -0.155 4.484 4.640 -0.001 0.000 0.205 65 D C 1.830 178.012 176.300 -0.196 0.000 0.970 65 D CA 0.373 54.078 54.000 -0.492 0.000 0.851 65 D CB -0.333 40.279 40.800 -0.314 0.000 0.943 65 D HN 0.270 nan 8.370 nan 0.000 0.488 66 R N -0.353 120.083 120.500 -0.107 0.000 2.240 66 R HA 0.118 4.458 4.340 -0.001 0.000 0.203 66 R C 2.127 178.105 176.300 -0.537 0.000 1.011 66 R CA 0.007 55.898 56.100 -0.348 0.000 1.007 66 R CB -0.570 29.430 30.300 -0.500 0.000 0.911 66 R HN 0.366 nan 8.270 nan 0.000 0.468 67 F N -0.145 119.523 119.950 -0.470 0.000 2.325 67 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 67 F C 2.470 178.082 175.800 -0.313 0.000 1.090 67 F CA 0.381 58.191 58.000 -0.316 0.000 1.392 67 F CB -0.215 38.746 39.000 -0.066 0.000 1.053 67 F HN 0.150 nan 8.300 nan 0.000 0.521 68 G N 0.494 109.158 108.800 -0.227 0.000 2.480 68 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 68 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 68 G C 1.946 176.495 174.900 -0.584 0.000 1.200 68 G CA 0.937 45.638 45.100 -0.665 0.000 0.782 68 G HN 0.445 nan 8.290 nan 0.000 0.554 69 G N -0.136 108.478 108.800 -0.310 0.000 2.440 69 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 69 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 69 G C 1.673 176.607 174.900 0.058 0.000 1.154 69 G CA 1.206 46.235 45.100 -0.118 0.000 0.767 69 G HN 0.393 nan 8.290 nan 0.000 0.552 70 Y N 1.271 121.534 120.300 -0.061 0.000 2.181 70 Y HA 0.039 4.589 4.550 -0.001 0.000 0.288 70 Y C 3.128 178.996 175.900 -0.053 0.000 1.146 70 Y CA 0.133 58.219 58.100 -0.024 0.000 1.164 70 Y CB -1.292 37.144 38.460 -0.041 0.000 0.982 70 Y HN 0.281 nan 8.280 nan 0.000 0.515 71 A N -0.137 122.712 122.820 0.048 0.000 1.877 71 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 71 A C 2.300 179.910 177.584 0.044 0.000 1.186 71 A CA 1.703 53.755 52.037 0.025 0.000 0.620 71 A CB -0.903 18.093 19.000 -0.006 0.000 0.822 71 A HN 0.490 nan 8.150 nan 0.000 0.443 72 Q N -0.092 119.684 119.800 -0.040 0.000 2.135 72 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 72 Q C 1.624 177.667 176.000 0.071 0.000 0.981 72 Q CA 1.720 57.570 55.803 0.079 0.000 0.856 72 Q CB -0.143 28.634 28.738 0.064 0.000 0.902 72 Q HN 0.583 nan 8.270 nan 0.000 0.425 73 S N -0.800 114.937 115.700 0.061 0.000 2.660 73 S HA 0.108 4.577 4.470 -0.001 0.000 0.223 73 S C 0.877 175.484 174.600 0.011 0.000 0.963 73 S CA 0.571 58.797 58.200 0.042 0.000 0.932 73 S CB 0.170 63.403 63.200 0.055 0.000 0.775 73 S HN 0.685 nan 8.310 nan 0.000 0.531 74 G N 1.329 110.147 108.800 0.030 0.000 2.176 74 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.252 74 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.252 74 G C 0.483 175.378 174.900 -0.008 0.000 1.024 74 G CA 0.444 45.553 45.100 0.014 0.000 0.755 74 G HN 0.550 nan 8.290 nan 0.000 0.507 75 L N -1.276 119.950 121.223 0.006 0.000 2.529 75 L HA 0.414 4.753 4.340 -0.001 0.000 0.223 75 L C 1.275 178.173 176.870 0.047 0.000 1.113 75 L CA 0.256 55.081 54.840 -0.024 0.000 0.861 75 L CB 0.011 42.013 42.059 -0.095 0.000 1.012 75 L HN 0.196 nan 8.230 nan 0.000 0.461 76 L N 0.236 121.494 121.223 0.058 0.000 2.334 76 L HA 0.635 4.974 4.340 -0.001 0.000 0.276 76 L C 0.260 177.156 176.870 0.043 0.000 1.014 76 L CA -0.704 54.163 54.840 0.046 0.000 0.815 76 L CB 1.734 43.812 42.059 0.031 0.000 1.268 76 L HN -0.096 nan 8.230 nan 0.000 0.428 77 A N 1.909 124.752 122.820 0.038 0.000 2.425 77 A HA 0.190 4.509 4.320 -0.001 0.000 0.249 77 A C 0.080 177.695 177.584 0.051 0.000 1.084 77 A CA -0.262 51.799 52.037 0.040 0.000 0.781 77 A CB 0.279 19.303 19.000 0.039 0.000 1.019 77 A HN 0.802 nan 8.150 nan 0.000 0.490 78 E N 2.191 122.419 120.200 0.045 0.000 2.324 78 E HA 0.302 4.651 4.350 -0.001 0.000 0.271 78 E C 0.029 176.645 176.600 0.025 0.000 1.028 78 E CA -0.422 56.003 56.400 0.042 0.000 0.890 78 E CB 0.179 29.898 29.700 0.032 0.000 1.004 78 E HN 0.562 nan 8.360 nan 0.000 0.431 79 I N 1.943 122.514 120.570 0.001 0.000 2.720 79 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 79 I C 0.375 176.459 176.117 -0.055 0.000 1.090 79 I CA -0.377 60.900 61.300 -0.038 0.000 1.384 79 I CB 1.403 39.263 38.000 -0.234 0.000 1.420 79 I HN 0.486 nan 8.210 nan 0.000 0.575 80 T N 1.262 115.809 114.554 -0.012 0.000 3.532 80 T HA 0.508 4.857 4.350 -0.001 0.000 0.241 80 T C -2.465 172.233 174.700 -0.003 0.000 1.238 80 T CA -1.287 60.804 62.100 -0.015 0.000 1.405 80 T CB -0.336 68.538 68.868 0.010 0.000 0.971 80 T HN 0.578 nan 8.240 nan 0.000 0.640 81 P HA 0.375 nan 4.420 nan 0.000 0.288 81 P C -0.237 177.070 177.300 0.012 0.000 1.267 81 P CA -0.260 62.866 63.100 0.044 0.000 0.815 81 P CB 1.036 32.867 31.700 0.219 0.000 0.989 82 D N 1.632 122.070 120.400 0.063 0.000 2.384 82 D HA 0.012 4.651 4.640 -0.001 0.000 0.244 82 D C 1.130 177.456 176.300 0.045 0.000 1.251 82 D CA -0.299 53.725 54.000 0.039 0.000 0.961 82 D CB 0.661 41.491 40.800 0.050 0.000 1.116 82 D HN 0.122 nan 8.370 nan 0.000 0.484 83 K N 0.386 120.789 120.400 0.005 0.000 2.057 83 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 83 K C 1.920 178.529 176.600 0.016 0.000 1.049 83 K CA 1.945 58.218 56.287 -0.023 0.000 0.931 83 K CB -0.847 31.638 32.500 -0.025 0.000 0.714 83 K HN 0.473 nan 8.250 nan 0.000 0.440 84 A N 0.001 122.855 122.820 0.056 0.000 1.883 84 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 84 A C 2.214 179.862 177.584 0.107 0.000 1.186 84 A CA 1.629 53.708 52.037 0.069 0.000 0.624 84 A CB -0.978 18.069 19.000 0.079 0.000 0.822 84 A HN 0.478 nan 8.150 nan 0.000 0.444 85 F N 0.573 120.556 119.950 0.055 0.000 2.102 85 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 85 F C 2.569 178.481 175.800 0.187 0.000 1.105 85 F CA 2.291 60.364 58.000 0.121 0.000 1.239 85 F CB -0.460 38.635 39.000 0.158 0.000 0.991 85 F HN 0.308 nan 8.300 nan 0.000 0.474 86 Q N -0.125 119.764 119.800 0.149 0.000 2.135 86 Q HA -0.243 4.097 4.340 -0.001 0.000 0.204 86 Q C 1.698 177.765 176.000 0.112 0.000 0.981 86 Q CA 1.724 57.545 55.803 0.031 0.000 0.856 86 Q CB -0.349 28.127 28.738 -0.438 0.000 0.902 86 Q HN 0.407 nan 8.270 nan 0.000 0.425 87 D N 0.381 120.785 120.400 0.007 0.000 2.265 87 D HA -0.128 4.511 4.640 -0.001 0.000 0.208 87 D C 1.227 177.487 176.300 -0.066 0.000 0.977 87 D CA 1.094 55.088 54.000 -0.010 0.000 0.871 87 D CB 0.011 40.801 40.800 -0.016 0.000 0.925 87 D HN 0.227 nan 8.370 nan 0.000 0.485 88 K N -0.627 119.687 120.400 -0.142 0.000 2.296 88 K HA 0.016 4.335 4.320 -0.001 0.000 0.200 88 K C 0.316 176.738 176.600 -0.296 0.000 1.048 88 K CA 0.166 56.307 56.287 -0.244 0.000 0.966 88 K CB 0.414 32.684 32.500 -0.383 0.000 0.754 88 K HN 0.015 nan 8.250 nan 0.000 0.466 89 L N -0.241 120.853 121.223 -0.217 0.000 2.331 89 L HA 0.274 4.613 4.340 -0.001 0.000 0.268 89 L C -0.373 176.339 176.870 -0.263 0.000 1.015 89 L CA -0.799 53.860 54.840 -0.301 0.000 0.807 89 L CB 0.389 42.190 42.059 -0.431 0.000 1.293 89 L HN -0.062 nan 8.230 nan 0.000 0.451 90 Y N 1.696 121.855 120.300 -0.236 0.000 2.335 90 Y HA 0.176 4.725 4.550 -0.001 0.000 0.331 90 Y C -1.359 174.450 175.900 -0.152 0.000 1.094 90 Y CA -1.379 56.622 58.100 -0.164 0.000 1.253 90 Y CB 0.142 38.454 38.460 -0.247 0.000 1.203 90 Y HN 0.532 nan 8.280 nan 0.000 0.508 91 P HA -0.271 nan 4.420 nan 0.000 0.217 91 P C 1.462 178.904 177.300 0.237 0.000 1.151 91 P CA 1.763 65.048 63.100 0.308 0.000 0.849 91 P CB -0.149 31.709 31.700 0.264 0.000 0.787 92 F N -0.254 119.785 119.950 0.147 0.000 2.269 92 F HA -0.145 4.381 4.527 -0.001 0.000 0.301 92 F C 1.917 177.726 175.800 0.014 0.000 1.082 92 F CA 1.607 59.649 58.000 0.070 0.000 1.360 92 F CB -2.170 36.847 39.000 0.028 0.000 1.041 92 F HN -0.079 nan 8.300 nan 0.000 0.512 93 T N -3.133 110.974 114.554 -0.745 0.000 2.896 93 T HA -0.164 4.186 4.350 -0.001 0.000 0.263 93 T C 1.594 176.077 174.700 -0.362 0.000 1.050 93 T CA 1.025 62.735 62.100 -0.650 0.000 1.140 93 T CB -1.201 67.198 68.868 -0.780 0.000 0.877 93 T HN 0.572 nan 8.240 nan 0.000 0.457 94 W N 2.136 123.348 121.300 -0.147 0.000 2.363 94 W HA 0.035 4.694 4.660 -0.002 0.000 0.296 94 W C 2.083 178.581 176.519 -0.034 0.000 1.212 94 W CA 0.407 57.710 57.345 -0.069 0.000 1.260 94 W CB -0.188 29.248 29.460 -0.040 0.000 1.131 94 W HN 0.225 nan 8.180 nan 0.000 0.530 95 D N 0.078 120.598 120.400 0.200 0.000 2.178 95 D HA -0.156 4.484 4.640 -0.001 0.000 0.201 95 D C 2.160 178.513 176.300 0.088 0.000 0.980 95 D CA 1.667 55.757 54.000 0.150 0.000 0.842 95 D CB -0.779 40.110 40.800 0.149 0.000 0.948 95 D HN 0.155 nan 8.370 nan 0.000 0.472 96 A N 0.581 123.386 122.820 -0.025 0.000 2.015 96 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 96 A C 2.109 179.668 177.584 -0.041 0.000 1.163 96 A CA 1.343 53.257 52.037 -0.206 0.000 0.646 96 A CB -0.262 18.390 19.000 -0.580 0.000 0.806 96 A HN 0.245 nan 8.150 nan 0.000 0.448 97 V N -3.142 116.794 119.914 0.036 0.000 3.444 97 V HA 0.359 4.479 4.120 -0.001 0.000 0.308 97 V C 0.532 176.752 176.094 0.210 0.000 1.371 97 V CA -0.233 62.146 62.300 0.132 0.000 1.141 97 V CB -0.837 31.043 31.823 0.096 0.000 1.037 97 V HN 0.386 nan 8.190 nan 0.000 0.433 98 R N 0.761 121.383 120.500 0.204 0.000 2.312 98 R HA 0.496 4.835 4.340 -0.001 0.000 0.311 98 R C -1.652 174.802 176.300 0.257 0.000 1.004 98 R CA -0.689 55.531 56.100 0.200 0.000 0.902 98 R CB 1.183 31.573 30.300 0.149 0.000 1.073 98 R HN 0.501 nan 8.270 nan 0.000 0.457 99 Y N 4.067 124.427 120.300 0.100 0.000 2.354 99 Y HA 0.186 4.735 4.550 -0.001 0.000 0.330 99 Y C -0.581 175.361 175.900 0.070 0.000 1.011 99 Y CA -0.923 57.233 58.100 0.092 0.000 1.099 99 Y CB 1.236 39.757 38.460 0.103 0.000 1.179 99 Y HN 0.937 nan 8.280 nan 0.000 0.442 100 N N 4.456 122.819 118.700 -0.562 0.000 2.699 100 N HA -0.258 4.481 4.740 -0.001 0.000 0.256 100 N C 0.936 176.361 175.510 -0.141 0.000 0.993 100 N CA 0.918 53.740 53.050 -0.380 0.000 0.759 100 N CB -0.831 37.364 38.487 -0.486 0.000 0.906 100 N HN 1.269 nan 8.380 nan 0.000 0.541 101 G N -0.970 107.790 108.800 -0.067 0.000 2.205 101 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.261 101 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.261 101 G C 0.047 174.950 174.900 0.004 0.000 0.980 101 G CA 0.821 45.908 45.100 -0.022 0.000 0.632 101 G HN 0.471 nan 8.290 nan 0.000 0.533 102 K N 0.164 120.582 120.400 0.031 0.000 2.159 102 K HA 0.614 4.933 4.320 -0.001 0.000 0.266 102 K C 0.340 176.998 176.600 0.097 0.000 0.975 102 K CA -0.804 55.518 56.287 0.058 0.000 0.865 102 K CB 1.496 34.041 32.500 0.076 0.000 1.087 102 K HN 0.142 nan 8.250 nan 0.000 0.446 103 L N 5.496 126.755 121.223 0.060 0.000 2.385 103 L HA 0.158 4.497 4.340 -0.001 0.000 0.281 103 L C 1.223 178.152 176.870 0.098 0.000 1.106 103 L CA 0.083 54.975 54.840 0.086 0.000 0.856 103 L CB 0.021 42.085 42.059 0.009 0.000 1.186 103 L HN 0.696 nan 8.230 nan 0.000 0.453 104 I N 0.248 120.916 120.570 0.164 0.000 3.976 104 I HA 0.608 4.777 4.170 -0.001 0.000 0.337 104 I C 0.434 176.680 176.117 0.215 0.000 1.359 104 I CA -0.154 61.250 61.300 0.174 0.000 1.098 104 I CB 0.351 38.476 38.000 0.209 0.000 1.027 104 I HN 0.528 nan 8.210 nan 0.000 0.394 105 A N 0.216 123.150 122.820 0.189 0.000 2.583 105 A HA 0.621 4.940 4.320 -0.001 0.000 0.292 105 A C -2.054 175.578 177.584 0.079 0.000 1.045 105 A CA -0.460 51.709 52.037 0.219 0.000 0.672 105 A CB 0.505 19.762 19.000 0.428 0.000 1.283 105 A HN 0.175 nan 8.150 nan 0.000 0.419 106 Y N 1.581 121.943 120.300 0.104 0.000 2.350 106 Y HA 0.457 5.006 4.550 -0.001 0.000 0.340 106 Y C -1.909 173.890 175.900 -0.168 0.000 1.006 106 Y CA -1.651 56.455 58.100 0.009 0.000 1.166 106 Y CB 1.108 39.602 38.460 0.056 0.000 1.168 106 Y HN 0.440 nan 8.280 nan 0.000 0.502 107 P HA 0.120 nan 4.420 nan 0.000 0.274 107 P C -0.043 177.160 177.300 -0.162 0.000 1.231 107 P CA 0.053 62.990 63.100 -0.271 0.000 0.790 107 P CB 1.712 33.121 31.700 -0.484 0.000 0.951 108 I N -0.215 120.299 120.570 -0.094 0.000 3.739 108 I HA 0.373 4.542 4.170 -0.001 0.000 0.272 108 I C 0.920 177.043 176.117 0.011 0.000 1.167 108 I CA 0.209 61.512 61.300 0.005 0.000 1.386 108 I CB -0.770 37.307 38.000 0.128 0.000 1.490 108 I HN 0.358 nan 8.210 nan 0.000 0.452 109 A N 0.625 123.446 122.820 0.002 0.000 2.604 109 A HA 0.658 4.977 4.320 -0.001 0.000 0.295 109 A C -1.294 176.305 177.584 0.025 0.000 1.067 109 A CA -0.367 51.689 52.037 0.031 0.000 0.683 109 A CB 1.486 20.528 19.000 0.070 0.000 1.281 109 A HN -0.163 nan 8.150 nan 0.000 0.407 110 V N 1.646 121.593 119.914 0.056 0.000 2.407 110 V HA 0.402 4.521 4.120 -0.001 0.000 0.278 110 V C -0.104 176.058 176.094 0.113 0.000 1.037 110 V CA -0.171 62.188 62.300 0.098 0.000 0.900 110 V CB 1.174 33.097 31.823 0.167 0.000 0.983 110 V HN 0.851 nan 8.190 nan 0.000 0.459 111 E N 3.530 123.820 120.200 0.151 0.000 2.155 111 E HA 0.735 5.084 4.350 -0.001 0.000 0.264 111 E C -0.519 176.213 176.600 0.220 0.000 0.886 111 E CA -0.436 56.091 56.400 0.211 0.000 0.752 111 E CB 2.099 31.995 29.700 0.327 0.000 1.133 111 E HN 0.802 nan 8.360 nan 0.000 0.414 112 A N 3.579 126.482 122.820 0.139 0.000 2.435 112 A HA 0.578 4.897 4.320 -0.001 0.000 0.304 112 A C -0.703 176.898 177.584 0.028 0.000 1.064 112 A CA -0.740 51.367 52.037 0.117 0.000 0.727 112 A CB 0.884 19.939 19.000 0.091 0.000 1.284 112 A HN 0.589 nan 8.150 nan 0.000 0.415 113 L N 1.425 122.639 121.223 -0.015 0.000 2.439 113 L HA 0.435 4.774 4.340 -0.001 0.000 0.269 113 L C 0.542 177.399 176.870 -0.021 0.000 1.179 113 L CA 0.116 54.918 54.840 -0.064 0.000 0.828 113 L CB 1.163 43.142 42.059 -0.133 0.000 1.106 113 L HN 0.739 nan 8.230 nan 0.000 0.467 114 S N 1.554 117.253 115.700 -0.001 0.000 2.704 114 S HA 0.551 5.020 4.470 -0.001 0.000 0.296 114 S C -1.051 173.546 174.600 -0.006 0.000 1.138 114 S CA -0.660 57.554 58.200 0.023 0.000 0.875 114 S CB 1.946 65.204 63.200 0.095 0.000 1.151 114 S HN 0.343 nan 8.310 nan 0.000 0.500 115 L N 2.322 123.534 121.223 -0.018 0.000 2.313 115 L HA 0.521 4.861 4.340 -0.001 0.000 0.282 115 L C -1.186 175.712 176.870 0.047 0.000 1.092 115 L CA 0.208 55.024 54.840 -0.041 0.000 0.831 115 L CB -0.318 41.685 42.059 -0.093 0.000 1.159 115 L HN 0.497 nan 8.230 nan 0.000 0.442 116 I N 6.605 127.161 120.570 -0.023 0.000 2.354 116 I HA 0.339 4.508 4.170 -0.001 0.000 0.292 116 I C -0.987 175.144 176.117 0.023 0.000 0.989 116 I CA -0.848 60.427 61.300 -0.042 0.000 1.188 116 I CB 1.030 38.861 38.000 -0.281 0.000 1.342 116 I HN 0.593 nan 8.210 nan 0.000 0.457 117 Y N 3.869 124.228 120.300 0.099 0.000 2.512 117 Y HA 0.520 5.070 4.550 -0.001 0.000 0.348 117 Y C -0.659 175.459 175.900 0.363 0.000 0.990 117 Y CA -1.647 56.595 58.100 0.236 0.000 1.033 117 Y CB 0.848 39.358 38.460 0.083 0.000 1.259 117 Y HN 0.461 nan 8.280 nan 0.000 0.461 118 N N 3.012 121.929 118.700 0.361 0.000 2.415 118 N HA 0.132 4.871 4.740 -0.001 0.000 0.246 118 N C 0.182 175.745 175.510 0.088 0.000 1.078 118 N CA -0.033 53.075 53.050 0.096 0.000 0.942 118 N CB 0.947 39.371 38.487 -0.105 0.000 1.140 118 N HN 0.899 nan 8.380 nan 0.000 0.501 119 K N 1.835 122.225 120.400 -0.017 0.000 2.283 119 K HA -0.071 4.248 4.320 -0.001 0.000 0.202 119 K C 0.347 176.970 176.600 0.039 0.000 1.048 119 K CA 0.872 57.179 56.287 0.035 0.000 0.948 119 K CB 0.391 32.852 32.500 -0.065 0.000 0.742 119 K HN 0.519 nan 8.250 nan 0.000 0.458 120 D N 0.822 121.224 120.400 0.004 0.000 2.123 120 D HA -0.087 4.552 4.640 -0.001 0.000 0.200 120 D C 1.815 178.121 176.300 0.010 0.000 0.976 120 D CA 0.979 54.978 54.000 -0.002 0.000 0.831 120 D CB 0.018 40.803 40.800 -0.024 0.000 0.974 120 D HN 0.140 nan 8.370 nan 0.000 0.469 121 L N -0.617 120.614 121.223 0.015 0.000 2.240 121 L HA 0.049 4.388 4.340 -0.001 0.000 0.211 121 L C 0.399 177.296 176.870 0.046 0.000 1.106 121 L CA 0.316 55.168 54.840 0.021 0.000 0.793 121 L CB 0.348 42.414 42.059 0.010 0.000 0.927 121 L HN -0.036 nan 8.230 nan 0.000 0.446 122 L N -0.257 121.017 121.223 0.085 0.000 2.490 122 L HA 0.319 4.659 4.340 -0.001 0.000 0.261 122 L C -2.214 174.744 176.870 0.146 0.000 1.232 122 L CA -0.910 53.987 54.840 0.096 0.000 0.892 122 L CB 1.186 43.321 42.059 0.127 0.000 1.085 122 L HN -0.252 nan 8.230 nan 0.000 0.491 123 P HA 0.081 nan 4.420 nan 0.000 0.225 123 P C -0.342 176.989 177.300 0.052 0.000 1.156 123 P CA 0.804 63.969 63.100 0.107 0.000 0.787 123 P CB 0.283 32.012 31.700 0.049 0.000 0.802 124 N N 0.737 119.418 118.700 -0.031 0.000 2.696 124 N HA 0.221 4.960 4.740 -0.001 0.000 0.246 124 N C -2.571 172.825 175.510 -0.191 0.000 1.057 124 N CA -1.263 51.721 53.050 -0.111 0.000 0.867 124 N CB 1.255 39.697 38.487 -0.075 0.000 1.141 124 N HN 0.169 nan 8.380 nan 0.000 0.517 125 P HA 0.274 nan 4.420 nan 0.000 0.274 125 P C -2.630 174.504 177.300 -0.277 0.000 1.237 125 P CA -1.001 61.855 63.100 -0.406 0.000 0.793 125 P CB 0.098 31.288 31.700 -0.851 0.000 0.977 126 P HA 0.068 nan 4.420 nan 0.000 0.262 126 P C 0.573 177.753 177.300 -0.200 0.000 1.199 126 P CA 0.211 63.202 63.100 -0.182 0.000 0.763 126 P CB 0.643 32.237 31.700 -0.177 0.000 0.790 127 K N 0.972 121.282 120.400 -0.150 0.000 2.209 127 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 127 K C 1.133 177.662 176.600 -0.119 0.000 1.048 127 K CA 1.206 57.416 56.287 -0.129 0.000 0.940 127 K CB -0.071 32.373 32.500 -0.093 0.000 0.729 127 K HN 0.642 nan 8.250 nan 0.000 0.451 128 T N -4.336 110.152 114.554 -0.109 0.000 2.900 128 T HA 0.185 4.534 4.350 -0.001 0.000 0.295 128 T C 0.182 174.843 174.700 -0.064 0.000 1.044 128 T CA -0.970 61.097 62.100 -0.055 0.000 0.995 128 T CB 1.043 69.904 68.868 -0.011 0.000 1.072 128 T HN 0.174 nan 8.240 nan 0.000 0.473 129 W N 1.032 122.303 121.300 -0.048 0.000 2.338 129 W HA 0.012 4.671 4.660 -0.002 0.000 0.304 129 W C 2.161 178.721 176.519 0.067 0.000 1.212 129 W CA 1.315 58.629 57.345 -0.051 0.000 1.264 129 W CB -0.257 29.026 29.460 -0.295 0.000 1.142 129 W HN 0.825 nan 8.180 nan 0.000 0.512 130 E N 0.079 120.406 120.200 0.211 0.000 2.209 130 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 130 E C 1.854 178.614 176.600 0.267 0.000 0.993 130 E CA 1.751 58.340 56.400 0.315 0.000 0.819 130 E CB -0.456 29.334 29.700 0.151 0.000 0.745 130 E HN 0.521 nan 8.360 nan 0.000 0.477 131 E N 0.185 120.467 120.200 0.137 0.000 2.502 131 E HA -0.038 4.312 4.350 -0.001 0.000 0.194 131 E C 1.707 178.336 176.600 0.049 0.000 1.062 131 E CA 0.191 56.635 56.400 0.073 0.000 0.867 131 E CB -0.079 29.629 29.700 0.014 0.000 0.888 131 E HN 0.300 nan 8.360 nan 0.000 0.510 132 I N 1.549 122.176 120.570 0.095 0.000 2.315 132 I HA -0.124 4.045 4.170 -0.001 0.000 0.248 132 I C -0.592 175.475 176.117 -0.084 0.000 1.117 132 I CA 0.618 61.936 61.300 0.030 0.000 1.404 132 I CB -0.911 37.148 38.000 0.098 0.000 1.071 132 I HN 0.086 nan 8.210 nan 0.000 0.419 133 P HA -0.227 nan 4.420 nan 0.000 0.214 133 P C 1.522 178.643 177.300 -0.299 0.000 1.163 133 P CA 2.012 64.805 63.100 -0.511 0.000 0.889 133 P CB -0.007 31.525 31.700 -0.280 0.000 0.790 134 A N -1.138 121.625 122.820 -0.095 0.000 1.933 134 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 134 A C 2.152 179.719 177.584 -0.030 0.000 1.175 134 A CA 1.377 53.395 52.037 -0.032 0.000 0.628 134 A CB -1.646 17.354 19.000 0.000 0.000 0.814 134 A HN 0.135 nan 8.150 nan 0.000 0.444 135 L N 0.162 121.361 121.223 -0.039 0.000 2.046 135 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 135 L C 1.966 178.831 176.870 -0.009 0.000 1.077 135 L CA 2.608 57.436 54.840 -0.021 0.000 0.747 135 L CB -0.563 41.481 42.059 -0.024 0.000 0.896 135 L HN 0.505 nan 8.230 nan 0.000 0.432 136 D N -0.673 119.707 120.400 -0.034 0.000 2.117 136 D HA -0.275 4.364 4.640 -0.001 0.000 0.197 136 D C 2.265 178.612 176.300 0.078 0.000 0.987 136 D CA 1.441 55.459 54.000 0.029 0.000 0.829 136 D CB -0.086 40.736 40.800 0.038 0.000 0.961 136 D HN 0.280 nan 8.370 nan 0.000 0.460 137 K N 0.310 120.754 120.400 0.074 0.000 2.089 137 K HA -0.259 4.061 4.320 -0.001 0.000 0.210 137 K C 2.058 178.690 176.600 0.053 0.000 1.048 137 K CA 1.683 58.025 56.287 0.092 0.000 0.926 137 K CB -0.134 32.416 32.500 0.085 0.000 0.714 137 K HN 0.265 nan 8.250 nan 0.000 0.448 138 E N 0.360 120.580 120.200 0.033 0.000 2.170 138 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 138 E C 2.060 178.675 176.600 0.025 0.000 0.981 138 E CA 0.428 56.843 56.400 0.024 0.000 0.830 138 E CB 0.050 29.759 29.700 0.014 0.000 0.775 138 E HN 0.364 nan 8.360 nan 0.000 0.470 139 L N 0.852 122.093 121.223 0.030 0.000 2.156 139 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 139 L C 2.565 179.454 176.870 0.032 0.000 1.095 139 L CA 0.839 55.697 54.840 0.030 0.000 0.770 139 L CB -0.222 41.858 42.059 0.036 0.000 0.914 139 L HN 0.022 nan 8.230 nan 0.000 0.439 140 K N 0.378 120.803 120.400 0.042 0.000 2.059 140 K HA -0.269 4.050 4.320 -0.001 0.000 0.212 140 K C 2.213 178.828 176.600 0.025 0.000 1.050 140 K CA 1.710 58.020 56.287 0.038 0.000 0.927 140 K CB -0.436 32.093 32.500 0.048 0.000 0.714 140 K HN 0.332 nan 8.250 nan 0.000 0.447 141 A N 1.758 124.591 122.820 0.022 0.000 1.948 141 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 141 A C 1.767 179.357 177.584 0.011 0.000 1.177 141 A CA 1.637 53.683 52.037 0.015 0.000 0.636 141 A CB -0.292 18.717 19.000 0.014 0.000 0.815 141 A HN 0.249 nan 8.150 nan 0.000 0.449 142 K N -1.613 118.793 120.400 0.011 0.000 2.487 142 K HA 0.197 4.517 4.320 -0.001 0.000 0.192 142 K C 0.958 177.560 176.600 0.005 0.000 1.027 142 K CA 0.479 56.770 56.287 0.006 0.000 1.054 142 K CB -0.085 32.418 32.500 0.006 0.000 0.824 142 K HN 0.710 nan 8.250 nan 0.000 0.510 143 G N 1.910 110.715 108.800 0.008 0.000 2.136 143 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.242 143 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.242 143 G C -0.175 174.730 174.900 0.008 0.000 0.989 143 G CA 0.105 45.209 45.100 0.006 0.000 0.682 143 G HN 0.079 nan 8.290 nan 0.000 0.522 144 K N -0.008 120.401 120.400 0.014 0.000 2.306 144 K HA 0.835 5.154 4.320 -0.001 0.000 0.236 144 K C 0.274 176.896 176.600 0.036 0.000 1.013 144 K CA -0.023 56.275 56.287 0.018 0.000 0.857 144 K CB 1.786 34.293 32.500 0.012 0.000 1.214 144 K HN 0.672 nan 8.250 nan 0.000 0.449 145 S N -1.519 114.210 115.700 0.047 0.000 2.600 145 S HA 0.603 5.072 4.470 -0.001 0.000 0.300 145 S C 0.736 175.384 174.600 0.080 0.000 1.087 145 S CA -0.278 57.964 58.200 0.069 0.000 0.965 145 S CB 1.850 65.094 63.200 0.073 0.000 1.089 145 S HN 0.551 nan 8.310 nan 0.000 0.496 146 A N 0.867 123.739 122.820 0.087 0.000 1.873 146 A HA 0.377 4.696 4.320 -0.001 0.000 0.215 146 A C 0.628 178.280 177.584 0.114 0.000 1.186 146 A CA 1.316 53.401 52.037 0.081 0.000 0.616 146 A CB -0.690 18.340 19.000 0.050 0.000 0.823 146 A HN 1.217 nan 8.150 nan 0.000 0.442 147 L N -1.692 119.617 121.223 0.143 0.000 2.513 147 L HA 0.693 5.032 4.340 -0.001 0.000 0.261 147 L C -1.335 175.667 176.870 0.219 0.000 0.945 147 L CA -0.163 54.793 54.840 0.193 0.000 0.848 147 L CB 1.804 43.983 42.059 0.199 0.000 1.334 147 L HN 0.310 nan 8.230 nan 0.000 0.407 148 M N 5.837 125.579 119.600 0.237 0.000 2.324 148 M HA 0.649 5.128 4.480 -0.001 0.000 0.288 148 M C -1.564 174.870 176.300 0.223 0.000 1.097 148 M CA -0.410 54.980 55.300 0.149 0.000 0.928 148 M CB 2.081 34.731 32.600 0.083 0.000 1.648 148 M HN 0.608 nan 8.290 nan 0.000 0.460 149 F N 0.137 120.084 119.950 -0.004 0.000 2.741 149 F HA 0.564 5.091 4.527 -0.001 0.000 0.313 149 F C -0.904 174.818 175.800 -0.130 0.000 1.153 149 F CA -1.325 56.625 58.000 -0.083 0.000 0.931 149 F CB 0.811 39.825 39.000 0.024 0.000 1.335 149 F HN 0.454 nan 8.300 nan 0.000 0.460 150 N N 1.611 120.151 118.700 -0.266 0.000 2.438 150 N HA 0.173 4.912 4.740 -0.001 0.000 0.267 150 N C 0.066 175.457 175.510 -0.199 0.000 1.222 150 N CA 0.022 52.861 53.050 -0.351 0.000 0.930 150 N CB 0.529 38.591 38.487 -0.708 0.000 1.083 150 N HN 0.807 nan 8.380 nan 0.000 0.476 151 L N 2.183 123.281 121.223 -0.208 0.000 2.607 151 L HA 0.125 4.464 4.340 -0.001 0.000 0.228 151 L C 1.293 178.184 176.870 0.034 0.000 1.123 151 L CA 0.085 54.862 54.840 -0.105 0.000 0.890 151 L CB 0.064 42.009 42.059 -0.189 0.000 1.103 151 L HN 0.446 nan 8.230 nan 0.000 0.468 152 Q N -0.191 119.638 119.800 0.049 0.000 2.408 152 Q HA 0.159 4.498 4.340 -0.001 0.000 0.205 152 Q C 0.131 176.225 176.000 0.156 0.000 0.919 152 Q CA 0.572 56.426 55.803 0.084 0.000 0.932 152 Q CB 0.632 29.407 28.738 0.063 0.000 1.058 152 Q HN 0.286 nan 8.270 nan 0.000 0.517 153 E N 1.111 121.465 120.200 0.256 0.000 2.191 153 E HA 0.193 4.542 4.350 -0.001 0.000 0.263 153 E C -1.901 174.962 176.600 0.437 0.000 0.881 153 E CA -1.957 54.642 56.400 0.331 0.000 0.757 153 E CB 2.184 32.157 29.700 0.455 0.000 1.147 153 E HN -0.125 nan 8.360 nan 0.000 0.414 154 P HA -0.167 nan 4.420 nan 0.000 0.222 154 P C 1.347 178.997 177.300 0.584 0.000 1.147 154 P CA 0.708 64.076 63.100 0.447 0.000 0.790 154 P CB 0.177 32.140 31.700 0.439 0.000 0.780 155 Y N 0.832 121.223 120.300 0.153 0.000 2.132 155 Y HA -0.251 4.298 4.550 -0.001 0.000 0.280 155 Y C 1.931 177.938 175.900 0.179 0.000 1.193 155 Y CA 1.792 59.898 58.100 0.010 0.000 1.157 155 Y CB -1.207 37.020 38.460 -0.387 0.000 0.966 155 Y HN -0.175 nan 8.280 nan 0.000 0.511 156 F N -2.040 118.147 119.950 0.395 0.000 2.512 156 F HA -0.039 4.487 4.527 -0.001 0.000 0.296 156 F C 2.290 178.308 175.800 0.364 0.000 1.110 156 F CA 1.308 59.507 58.000 0.332 0.000 1.446 156 F CB -0.418 38.910 39.000 0.546 0.000 1.092 156 F HN -0.146 nan 8.300 nan 0.000 0.554 157 T N -0.678 114.228 114.554 0.586 0.000 3.051 157 T HA -0.124 4.226 4.350 -0.001 0.000 0.255 157 T C 1.792 176.647 174.700 0.259 0.000 1.085 157 T CA 0.180 62.538 62.100 0.430 0.000 1.109 157 T CB -0.296 68.802 68.868 0.384 0.000 0.921 157 T HN 0.456 nan 8.240 nan 0.000 0.488 158 W N 2.758 124.177 121.300 0.199 0.000 2.305 158 W HA -0.157 4.502 4.660 -0.001 0.000 0.308 158 W C -1.660 174.866 176.519 0.011 0.000 1.226 158 W CA 1.468 58.905 57.345 0.154 0.000 1.253 158 W CB -1.190 28.491 29.460 0.369 0.000 1.146 158 W HN 0.273 nan 8.180 nan 0.000 0.507 159 P HA -0.221 nan 4.420 nan 0.000 0.216 159 P C 1.777 178.904 177.300 -0.287 0.000 1.153 159 P CA 1.659 64.669 63.100 -0.150 0.000 0.858 159 P CB -0.480 31.211 31.700 -0.016 0.000 0.789 160 L N -0.906 120.107 121.223 -0.350 0.000 2.109 160 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 160 L C 2.130 178.642 176.870 -0.597 0.000 1.086 160 L CA 1.556 56.021 54.840 -0.624 0.000 0.760 160 L CB -1.185 40.277 42.059 -0.995 0.000 0.910 160 L HN -0.118 nan 8.230 nan 0.000 0.437 161 I N -0.383 119.857 120.570 -0.550 0.000 2.286 161 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 161 I C 2.388 178.093 176.117 -0.687 0.000 1.115 161 I CA 1.158 62.117 61.300 -0.568 0.000 1.392 161 I CB -0.518 37.167 38.000 -0.525 0.000 1.065 161 I HN 0.346 nan 8.210 nan 0.000 0.418 162 A N 0.476 122.741 122.820 -0.925 0.000 2.072 162 A HA 0.105 4.424 4.320 -0.001 0.000 0.216 162 A C 2.533 179.918 177.584 -0.330 0.000 1.156 162 A CA 1.073 52.662 52.037 -0.746 0.000 0.701 162 A CB -0.465 17.966 19.000 -0.949 0.000 0.816 162 A HN 0.378 nan 8.150 nan 0.000 0.458 163 A N 0.297 122.966 122.820 -0.251 0.000 1.892 163 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 163 A C 1.772 179.348 177.584 -0.013 0.000 1.188 163 A CA 2.265 54.255 52.037 -0.078 0.000 0.631 163 A CB -0.541 18.472 19.000 0.023 0.000 0.822 163 A HN 0.474 nan 8.150 nan 0.000 0.447 164 D N -3.138 117.281 120.400 0.031 0.000 2.349 164 D HA 0.335 4.974 4.640 -0.001 0.000 0.214 164 D C 0.910 177.211 176.300 0.001 0.000 1.063 164 D CA 1.104 55.119 54.000 0.025 0.000 0.847 164 D CB 0.183 41.032 40.800 0.082 0.000 0.933 164 D HN 0.492 nan 8.370 nan 0.000 0.513 165 G N -1.220 107.568 108.800 -0.021 0.000 2.870 165 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.216 165 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.216 165 G C 0.689 175.631 174.900 0.070 0.000 0.973 165 G CA -0.231 44.892 45.100 0.038 0.000 0.807 165 G HN 0.462 nan 8.290 nan 0.000 0.573 166 G N 0.252 109.003 108.800 -0.083 0.000 2.544 166 G HA2 0.630 4.589 3.960 -0.001 0.000 0.242 166 G HA3 0.630 4.589 3.960 -0.001 0.000 0.242 166 G C -0.252 174.677 174.900 0.048 0.000 1.247 166 G CA 0.573 45.595 45.100 -0.130 0.000 0.840 166 G HN 1.429 nan 8.290 nan 0.000 0.578 167 Y N -2.239 118.153 120.300 0.155 0.000 2.638 167 Y HA 0.705 5.255 4.550 -0.001 0.000 0.335 167 Y C 0.660 176.676 175.900 0.193 0.000 1.155 167 Y CA -0.767 57.475 58.100 0.237 0.000 1.046 167 Y CB 0.831 39.365 38.460 0.124 0.000 1.303 167 Y HN 0.665 nan 8.280 nan 0.000 0.460 168 A N 1.236 124.097 122.820 0.068 0.000 1.849 168 A HA 0.412 4.731 4.320 -0.001 0.000 0.214 168 A C -0.354 176.875 177.584 -0.591 0.000 1.269 168 A CA 1.053 52.656 52.037 -0.723 0.000 0.605 168 A CB -0.396 17.837 19.000 -1.277 0.000 0.937 168 A HN 0.586 nan 8.150 nan 0.000 0.461 169 F N -1.588 118.479 119.950 0.195 0.000 2.588 169 F HA 0.541 5.067 4.527 -0.002 0.000 0.310 169 F C -0.114 175.954 175.800 0.447 0.000 1.082 169 F CA -1.204 56.993 58.000 0.328 0.000 0.929 169 F CB 1.565 40.672 39.000 0.180 0.000 1.254 169 F HN -0.098 nan 8.300 nan 0.000 0.455 170 K N 1.498 122.226 120.400 0.547 0.000 2.412 170 K HA 0.075 4.394 4.320 -0.001 0.000 0.281 170 K C -1.601 175.167 176.600 0.280 0.000 1.027 170 K CA 0.192 56.579 56.287 0.168 0.000 0.989 170 K CB -0.057 32.490 32.500 0.078 0.000 0.935 170 K HN 0.574 nan 8.250 nan 0.000 0.475 171 Y N 4.863 125.170 120.300 0.011 0.000 2.587 171 Y HA 0.236 4.785 4.550 -0.001 0.000 0.328 171 Y C 0.466 176.291 175.900 -0.126 0.000 0.980 171 Y CA -0.245 57.777 58.100 -0.130 0.000 1.272 171 Y CB 0.845 39.204 38.460 -0.168 0.000 1.094 171 Y HN 0.798 nan 8.280 nan 0.000 0.503 172 E N 3.111 123.102 120.200 -0.349 0.000 2.057 172 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 172 E C 0.318 176.669 176.600 -0.415 0.000 0.959 172 E CA 0.698 56.925 56.400 -0.289 0.000 0.828 172 E CB 0.352 29.954 29.700 -0.165 0.000 0.800 172 E HN 0.712 nan 8.360 nan 0.000 0.460 173 N N -0.588 117.834 118.700 -0.464 0.000 2.378 173 N HA 0.062 4.801 4.740 -0.001 0.000 0.225 173 N C 1.611 176.812 175.510 -0.515 0.000 1.153 173 N CA 0.688 53.508 53.050 -0.382 0.000 1.134 173 N CB -0.308 38.049 38.487 -0.217 0.000 1.490 173 N HN 0.108 nan 8.380 nan 0.000 0.541 174 G N 0.211 108.794 108.800 -0.361 0.000 2.921 174 G HA2 0.035 3.994 3.960 -0.001 0.000 0.213 174 G HA3 0.035 3.994 3.960 -0.001 0.000 0.213 174 G C 0.667 175.426 174.900 -0.235 0.000 1.143 174 G CA 0.357 45.300 45.100 -0.262 0.000 0.764 174 G HN -0.003 nan 8.290 nan 0.000 0.542 175 K N -0.252 119.949 120.400 -0.332 0.000 2.295 175 K HA 0.547 4.866 4.320 -0.001 0.000 0.239 175 K C -1.663 174.823 176.600 -0.191 0.000 0.991 175 K CA -1.270 54.923 56.287 -0.156 0.000 0.845 175 K CB 1.301 33.766 32.500 -0.060 0.000 1.197 175 K HN 0.001 nan 8.250 nan 0.000 0.441 176 Y N 0.927 121.334 120.300 0.179 0.000 2.335 176 Y HA 0.143 4.692 4.550 -0.001 0.000 0.339 176 Y C 0.241 176.182 175.900 0.068 0.000 0.987 176 Y CA -0.787 57.417 58.100 0.174 0.000 1.140 176 Y CB 1.096 39.603 38.460 0.078 0.000 1.173 176 Y HN 0.385 nan 8.280 nan 0.000 0.486 177 D N 4.701 125.256 120.400 0.257 0.000 2.352 177 D HA 0.056 4.696 4.640 -0.001 0.000 0.245 177 D C 1.081 177.528 176.300 0.246 0.000 1.224 177 D CA -0.121 53.992 54.000 0.188 0.000 0.879 177 D CB 0.595 41.491 40.800 0.161 0.000 1.057 177 D HN 0.665 nan 8.370 nan 0.000 0.491 178 I N 1.104 121.741 120.570 0.111 0.000 3.334 178 I HA -0.016 4.153 4.170 -0.001 0.000 0.282 178 I C 1.649 177.937 176.117 0.285 0.000 1.313 178 I CA 0.469 61.836 61.300 0.113 0.000 1.396 178 I CB 0.024 37.958 38.000 -0.109 0.000 1.054 178 I HN 0.171 nan 8.210 nan 0.000 0.495 179 K N 1.219 121.753 120.400 0.223 0.000 2.276 179 K HA -0.021 4.298 4.320 -0.001 0.000 0.198 179 K C 0.360 177.084 176.600 0.206 0.000 1.052 179 K CA 0.235 56.631 56.287 0.180 0.000 0.984 179 K CB 0.360 32.934 32.500 0.123 0.000 0.836 179 K HN 0.222 nan 8.250 nan 0.000 0.490 180 D N 1.403 121.957 120.400 0.258 0.000 2.412 180 D HA 0.172 4.811 4.640 -0.001 0.000 0.224 180 D C -1.409 175.125 176.300 0.389 0.000 1.093 180 D CA -0.295 53.876 54.000 0.284 0.000 0.850 180 D CB 1.165 42.119 40.800 0.258 0.000 1.046 180 D HN -0.154 nan 8.370 nan 0.000 0.507 181 V N 2.684 122.734 119.914 0.226 0.000 2.680 181 V HA 0.725 4.844 4.120 -0.001 0.000 0.309 181 V C 1.031 176.949 176.094 -0.292 0.000 1.052 181 V CA -0.695 61.614 62.300 0.015 0.000 0.908 181 V CB 2.124 33.943 31.823 -0.006 0.000 1.001 181 V HN 0.674 nan 8.190 nan 0.000 0.431 182 G N 1.542 109.879 108.800 -0.771 0.000 4.250 182 G HA2 0.282 4.241 3.960 -0.001 0.000 0.295 182 G HA3 0.282 4.241 3.960 -0.001 0.000 0.295 182 G C 0.694 175.311 174.900 -0.471 0.000 1.081 182 G CA 0.559 44.944 45.100 -1.192 0.000 0.854 182 G HN 0.785 nan 8.290 nan 0.000 0.524 183 V N -3.033 116.777 119.914 -0.174 0.000 3.129 183 V HA 0.152 4.271 4.120 -0.001 0.000 0.259 183 V C 1.073 177.163 176.094 -0.006 0.000 1.116 183 V CA 1.688 64.012 62.300 0.040 0.000 1.127 183 V CB 0.420 32.314 31.823 0.119 0.000 0.742 183 V HN 0.165 nan 8.190 nan 0.000 0.474 184 D N 1.335 121.703 120.400 -0.053 0.000 2.593 184 D HA 0.165 4.804 4.640 -0.001 0.000 0.241 184 D C 0.317 176.599 176.300 -0.031 0.000 1.257 184 D CA -0.282 53.704 54.000 -0.023 0.000 0.828 184 D CB -0.245 40.553 40.800 -0.004 0.000 1.049 184 D HN 0.771 nan 8.370 nan 0.000 0.490 185 N N -0.803 117.863 118.700 -0.056 0.000 2.491 185 N HA 0.367 5.106 4.740 -0.001 0.000 0.279 185 N C 1.283 176.790 175.510 -0.005 0.000 1.236 185 N CA -0.121 52.913 53.050 -0.026 0.000 0.982 185 N CB 0.306 38.778 38.487 -0.026 0.000 1.194 185 N HN -0.154 nan 8.380 nan 0.000 0.582 186 A N -0.576 122.253 122.820 0.015 0.000 1.940 186 A HA -0.007 4.312 4.320 -0.001 0.000 0.219 186 A C 1.961 179.558 177.584 0.022 0.000 1.176 186 A CA 2.000 54.049 52.037 0.021 0.000 0.631 186 A CB -1.673 17.342 19.000 0.025 0.000 0.814 186 A HN 0.810 nan 8.150 nan 0.000 0.446 187 G N -0.859 107.951 108.800 0.017 0.000 2.403 187 G HA2 0.092 4.051 3.960 -0.001 0.000 0.216 187 G HA3 0.092 4.051 3.960 -0.001 0.000 0.216 187 G C 1.701 176.587 174.900 -0.023 0.000 1.154 187 G CA 1.221 46.331 45.100 0.015 0.000 0.784 187 G HN 0.765 nan 8.290 nan 0.000 0.538 188 A N 1.004 123.788 122.820 -0.061 0.000 1.902 188 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 188 A C 2.286 179.833 177.584 -0.062 0.000 1.181 188 A CA 1.887 53.861 52.037 -0.105 0.000 0.623 188 A CB -0.334 18.622 19.000 -0.075 0.000 0.818 188 A HN 0.362 nan 8.150 nan 0.000 0.443 189 K N -0.307 120.082 120.400 -0.019 0.000 2.057 189 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 189 K C 2.267 178.880 176.600 0.023 0.000 1.049 189 K CA 1.221 57.510 56.287 0.004 0.000 0.931 189 K CB -0.296 32.215 32.500 0.018 0.000 0.714 189 K HN 0.450 nan 8.250 nan 0.000 0.440 190 A N 1.048 123.905 122.820 0.062 0.000 1.897 190 A HA -0.012 4.307 4.320 -0.001 0.000 0.215 190 A C 2.392 180.035 177.584 0.099 0.000 1.181 190 A CA 1.620 53.755 52.037 0.163 0.000 0.620 190 A CB -1.004 18.145 19.000 0.249 0.000 0.821 190 A HN 0.402 nan 8.150 nan 0.000 0.443 191 G N -0.005 108.750 108.800 -0.075 0.000 2.453 191 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.215 191 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.215 191 G C 1.462 176.149 174.900 -0.354 0.000 1.201 191 G CA 1.215 46.020 45.100 -0.492 0.000 0.784 191 G HN 0.411 nan 8.290 nan 0.000 0.545 192 L N 1.092 122.206 121.223 -0.183 0.000 2.079 192 L HA -0.023 4.317 4.340 -0.001 0.000 0.210 192 L C 2.943 179.780 176.870 -0.055 0.000 1.081 192 L CA 2.352 57.131 54.840 -0.101 0.000 0.752 192 L CB -0.991 41.042 42.059 -0.043 0.000 0.896 192 L HN 0.207 nan 8.230 nan 0.000 0.433 193 T N -1.014 113.530 114.554 -0.017 0.000 2.788 193 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 193 T C 1.637 176.350 174.700 0.022 0.000 1.044 193 T CA 1.724 63.836 62.100 0.020 0.000 1.139 193 T CB -0.469 68.437 68.868 0.062 0.000 0.867 193 T HN 0.355 nan 8.240 nan 0.000 0.454 194 F N 1.072 120.939 119.950 -0.137 0.000 2.186 194 F HA 0.062 4.588 4.527 -0.001 0.000 0.299 194 F C 1.914 177.643 175.800 -0.117 0.000 1.090 194 F CA 0.561 58.482 58.000 -0.132 0.000 1.307 194 F CB -0.323 38.459 39.000 -0.363 0.000 1.019 194 F HN 0.022 nan 8.300 nan 0.000 0.489 195 L N -0.289 120.906 121.223 -0.046 0.000 2.017 195 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 195 L C 2.258 179.098 176.870 -0.050 0.000 1.073 195 L CA 1.597 56.417 54.840 -0.034 0.000 0.745 195 L CB -0.848 41.195 42.059 -0.026 0.000 0.894 195 L HN 0.016 nan 8.230 nan 0.000 0.432 196 V N -0.096 119.787 119.914 -0.050 0.000 2.332 196 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 196 V C 2.240 178.295 176.094 -0.065 0.000 1.055 196 V CA 2.014 64.287 62.300 -0.044 0.000 1.038 196 V CB -0.818 30.988 31.823 -0.028 0.000 0.651 196 V HN 0.484 nan 8.190 nan 0.000 0.450 197 D N -0.133 120.205 120.400 -0.104 0.000 2.144 197 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 197 D C 2.159 178.386 176.300 -0.121 0.000 0.984 197 D CA 1.024 54.948 54.000 -0.126 0.000 0.834 197 D CB -0.261 40.428 40.800 -0.185 0.000 0.955 197 D HN 0.329 nan 8.370 nan 0.000 0.465 198 L N 0.390 121.520 121.223 -0.156 0.000 2.043 198 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 198 L C 2.425 179.307 176.870 0.019 0.000 1.075 198 L CA 0.921 55.760 54.840 -0.002 0.000 0.752 198 L CB -0.265 41.818 42.059 0.039 0.000 0.891 198 L HN 0.066 nan 8.230 nan 0.000 0.432 199 I N -0.496 120.059 120.570 -0.025 0.000 2.233 199 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 199 I C 2.664 178.739 176.117 -0.069 0.000 1.093 199 I CA 1.146 62.421 61.300 -0.042 0.000 1.380 199 I CB -0.420 37.557 38.000 -0.039 0.000 1.067 199 I HN 0.248 nan 8.210 nan 0.000 0.413 200 K N 1.579 121.940 120.400 -0.066 0.000 2.152 200 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 200 K C 1.124 177.663 176.600 -0.102 0.000 1.048 200 K CA 1.901 58.147 56.287 -0.068 0.000 0.933 200 K CB -0.227 32.242 32.500 -0.052 0.000 0.721 200 K HN 0.407 nan 8.250 nan 0.000 0.447 201 N N 0.203 118.819 118.700 -0.141 0.000 2.270 201 N HA 0.038 4.777 4.740 -0.001 0.000 0.198 201 N C -0.755 174.442 175.510 -0.523 0.000 1.117 201 N CA -0.157 52.747 53.050 -0.243 0.000 0.845 201 N CB 0.518 38.928 38.487 -0.128 0.000 0.980 201 N HN 0.063 nan 8.380 nan 0.000 0.486 202 K N -0.062 120.136 120.400 -0.336 0.000 3.291 202 K HA -0.191 4.128 4.320 -0.001 0.000 0.290 202 K C -0.436 175.988 176.600 -0.293 0.000 1.235 202 K CA 0.601 56.728 56.287 -0.266 0.000 0.848 202 K CB -2.305 30.069 32.500 -0.209 0.000 1.295 202 K HN 0.545 nan 8.250 nan 0.000 0.497 203 H N -1.092 117.975 119.070 -0.006 0.000 2.563 203 H HA 0.310 4.865 4.556 -0.001 0.000 0.264 203 H C 1.030 176.373 175.328 0.025 0.000 0.957 203 H CA 0.531 56.589 56.048 0.016 0.000 1.173 203 H CB 0.443 30.220 29.762 0.024 0.000 1.420 203 H HN 0.254 nan 8.280 nan 0.000 0.551 204 M N -0.105 119.543 119.600 0.079 0.000 2.721 204 M HA 0.223 4.703 4.480 -0.001 0.000 0.271 204 M C -0.786 175.503 176.300 -0.020 0.000 1.259 204 M CA -0.713 54.605 55.300 0.030 0.000 0.835 204 M CB 3.116 35.730 32.600 0.023 0.000 1.689 204 M HN -0.120 nan 8.290 nan 0.000 0.470 205 N N 0.226 118.900 118.700 -0.043 0.000 2.342 205 N HA 0.500 5.240 4.740 -0.001 0.000 0.293 205 N C 0.139 175.610 175.510 -0.064 0.000 1.026 205 N CA 0.099 53.121 53.050 -0.047 0.000 0.857 205 N CB 2.288 40.753 38.487 -0.037 0.000 1.256 205 N HN 0.823 nan 8.380 nan 0.000 0.484 206 A N 2.820 125.608 122.820 -0.052 0.000 2.032 206 A HA -0.160 4.159 4.320 -0.001 0.000 0.221 206 A C 1.223 178.776 177.584 -0.052 0.000 1.165 206 A CA 1.456 53.462 52.037 -0.051 0.000 0.645 206 A CB -0.146 18.834 19.000 -0.034 0.000 0.807 206 A HN 0.760 nan 8.150 nan 0.000 0.453 207 D N -0.477 119.896 120.400 -0.045 0.000 2.355 207 D HA 0.027 4.666 4.640 -0.001 0.000 0.218 207 D C 0.149 176.422 176.300 -0.045 0.000 1.004 207 D CA 0.458 54.437 54.000 -0.036 0.000 0.880 207 D CB -0.211 40.573 40.800 -0.025 0.000 0.911 207 D HN 0.255 nan 8.370 nan 0.000 0.528 208 T N 2.262 116.773 114.554 -0.072 0.000 2.888 208 T HA 0.153 4.502 4.350 -0.001 0.000 0.301 208 T C 0.219 174.862 174.700 -0.094 0.000 1.001 208 T CA -0.138 61.909 62.100 -0.088 0.000 1.147 208 T CB 0.889 69.678 68.868 -0.132 0.000 0.931 208 T HN 0.202 nan 8.240 nan 0.000 0.541 209 D N 1.233 121.596 120.400 -0.061 0.000 2.689 209 D HA 0.188 4.827 4.640 -0.001 0.000 0.255 209 D C 1.001 177.275 176.300 -0.044 0.000 1.113 209 D CA -0.950 53.028 54.000 -0.036 0.000 1.115 209 D CB 0.030 40.843 40.800 0.023 0.000 1.334 209 D HN 0.329 nan 8.370 nan 0.000 0.621 210 Y N 0.586 120.826 120.300 -0.099 0.000 2.053 210 Y HA -0.262 4.288 4.550 -0.001 0.000 0.277 210 Y C 2.592 178.478 175.900 -0.024 0.000 1.159 210 Y CA 3.561 61.605 58.100 -0.092 0.000 1.125 210 Y CB -0.440 38.001 38.460 -0.032 0.000 0.969 210 Y HN 0.450 nan 8.280 nan 0.000 0.492 211 S N -0.416 115.408 115.700 0.208 0.000 2.387 211 S HA -0.169 4.300 4.470 -0.001 0.000 0.226 211 S C 2.040 176.666 174.600 0.043 0.000 1.026 211 S CA 1.342 59.634 58.200 0.153 0.000 0.972 211 S CB -1.039 62.251 63.200 0.149 0.000 0.814 211 S HN 0.524 nan 8.310 nan 0.000 0.477 212 I N 2.520 123.100 120.570 0.018 0.000 2.127 212 I HA -0.194 3.975 4.170 -0.001 0.000 0.241 212 I C 3.123 179.225 176.117 -0.025 0.000 1.075 212 I CA 1.375 62.673 61.300 -0.004 0.000 1.334 212 I CB -0.704 37.288 38.000 -0.013 0.000 1.040 212 I HN 0.437 nan 8.210 nan 0.000 0.405 213 A N 0.063 122.840 122.820 -0.073 0.000 1.933 213 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 213 A C 2.320 179.878 177.584 -0.044 0.000 1.175 213 A CA 1.957 53.954 52.037 -0.067 0.000 0.628 213 A CB -0.680 18.247 19.000 -0.120 0.000 0.814 213 A HN 0.539 nan 8.150 nan 0.000 0.444 214 E N -0.085 120.041 120.200 -0.123 0.000 2.110 214 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 214 E C 2.087 178.709 176.600 0.037 0.000 0.988 214 E CA 1.033 57.391 56.400 -0.071 0.000 0.804 214 E CB -0.245 29.384 29.700 -0.119 0.000 0.745 214 E HN 0.538 nan 8.360 nan 0.000 0.458 215 A N 1.216 124.054 122.820 0.030 0.000 1.898 215 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 215 A C 2.408 180.013 177.584 0.035 0.000 1.181 215 A CA 1.629 53.688 52.037 0.036 0.000 0.620 215 A CB -0.735 18.282 19.000 0.028 0.000 0.819 215 A HN 0.408 nan 8.150 nan 0.000 0.442 216 A N -1.356 121.489 122.820 0.042 0.000 1.933 216 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 216 A C 2.068 179.681 177.584 0.048 0.000 1.175 216 A CA 1.600 53.661 52.037 0.040 0.000 0.628 216 A CB -0.644 18.384 19.000 0.048 0.000 0.814 216 A HN 0.639 nan 8.150 nan 0.000 0.444 217 F N 0.958 120.891 119.950 -0.028 0.000 2.098 217 F HA -0.094 4.432 4.527 -0.001 0.000 0.294 217 F C 2.021 177.797 175.800 -0.039 0.000 1.107 217 F CA 1.925 59.908 58.000 -0.029 0.000 1.234 217 F CB -0.345 38.630 39.000 -0.041 0.000 1.002 217 F HN 0.277 nan 8.300 nan 0.000 0.472 218 N N -0.036 118.710 118.700 0.077 0.000 2.443 218 N HA -0.144 4.595 4.740 -0.001 0.000 0.184 218 N C 0.962 176.425 175.510 -0.078 0.000 1.037 218 N CA 0.666 53.709 53.050 -0.011 0.000 0.896 218 N CB -0.120 38.399 38.487 0.053 0.000 0.959 218 N HN 0.333 nan 8.380 nan 0.000 0.442 219 K N 0.162 120.519 120.400 -0.073 0.000 2.387 219 K HA 0.106 4.426 4.320 -0.001 0.000 0.198 219 K C 0.723 177.259 176.600 -0.107 0.000 1.022 219 K CA 0.019 56.265 56.287 -0.068 0.000 1.128 219 K CB 0.694 33.175 32.500 -0.033 0.000 0.853 219 K HN 0.157 nan 8.250 nan 0.000 0.523 220 G N 2.113 110.796 108.800 -0.197 0.000 2.179 220 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.257 220 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.257 220 G C 0.447 175.263 174.900 -0.142 0.000 1.010 220 G CA 0.572 45.540 45.100 -0.220 0.000 0.736 220 G HN 0.485 nan 8.290 nan 0.000 0.513 221 E N -1.130 119.009 120.200 -0.102 0.000 2.276 221 E HA 0.103 4.452 4.350 -0.001 0.000 0.193 221 E C 1.164 177.755 176.600 -0.014 0.000 0.983 221 E CA 0.917 57.291 56.400 -0.043 0.000 0.861 221 E CB 0.439 30.127 29.700 -0.019 0.000 0.817 221 E HN 0.354 nan 8.360 nan 0.000 0.485 222 T N -1.280 113.270 114.554 -0.006 0.000 2.908 222 T HA 0.485 4.834 4.350 -0.001 0.000 0.290 222 T C 0.344 175.096 174.700 0.087 0.000 1.034 222 T CA -0.202 61.941 62.100 0.071 0.000 1.010 222 T CB 1.755 70.708 68.868 0.142 0.000 1.068 222 T HN -0.009 nan 8.240 nan 0.000 0.481 223 A N 3.875 126.777 122.820 0.136 0.000 2.072 223 A HA 0.465 4.784 4.320 -0.001 0.000 0.216 223 A C 0.744 178.548 177.584 0.367 0.000 1.156 223 A CA 0.634 52.769 52.037 0.164 0.000 0.701 223 A CB -0.130 18.939 19.000 0.115 0.000 0.816 223 A HN 0.735 nan 8.150 nan 0.000 0.458 224 M N -2.191 117.633 119.600 0.373 0.000 2.569 224 M HA 0.451 4.931 4.480 -0.001 0.000 0.279 224 M C -0.737 175.670 176.300 0.180 0.000 1.253 224 M CA -0.237 55.242 55.300 0.298 0.000 0.867 224 M CB 2.520 35.195 32.600 0.125 0.000 1.727 224 M HN 0.055 nan 8.290 nan 0.000 0.467 225 T N 0.917 115.413 114.554 -0.096 0.000 2.787 225 T HA 0.800 5.149 4.350 -0.001 0.000 0.297 225 T C -1.967 172.664 174.700 -0.115 0.000 1.221 225 T CA -0.527 61.516 62.100 -0.096 0.000 1.006 225 T CB 1.544 70.248 68.868 -0.274 0.000 1.328 225 T HN 0.577 nan 8.240 nan 0.000 0.509 226 I N 3.319 123.877 120.570 -0.021 0.000 2.447 226 I HA 0.547 4.716 4.170 -0.001 0.000 0.287 226 I C -0.374 175.836 176.117 0.156 0.000 1.023 226 I CA -0.662 60.618 61.300 -0.032 0.000 1.083 226 I CB 1.679 39.529 38.000 -0.250 0.000 1.245 226 I HN 0.500 nan 8.210 nan 0.000 0.434 227 N N 2.918 121.670 118.700 0.087 0.000 3.261 227 N HA 0.535 5.274 4.740 -0.001 0.000 0.248 227 N C -1.025 174.349 175.510 -0.227 0.000 1.498 227 N CA -0.365 52.748 53.050 0.104 0.000 0.884 227 N CB 2.295 40.775 38.487 -0.012 0.000 1.428 227 N HN 0.639 nan 8.380 nan 0.000 0.517 228 G N -0.135 108.170 108.800 -0.825 0.000 2.667 228 G HA2 0.518 4.477 3.960 -0.001 0.000 0.310 228 G HA3 0.518 4.477 3.960 -0.001 0.000 0.310 228 G C -2.019 171.908 174.900 -1.622 0.000 1.259 228 G CA -1.118 43.152 45.100 -1.383 0.000 1.019 228 G HN 0.317 nan 8.290 nan 0.000 0.496 229 P HA -0.091 nan 4.420 nan 0.000 0.218 229 P C 1.386 177.922 177.300 -1.273 0.000 1.148 229 P CA 1.496 63.438 63.100 -1.930 0.000 0.822 229 P CB -0.017 30.914 31.700 -1.281 0.000 0.784 230 W N -0.073 120.947 121.300 -0.465 0.000 2.359 230 W HA -0.051 4.608 4.660 -0.001 0.000 0.275 230 W C 1.742 178.179 176.519 -0.137 0.000 1.217 230 W CA 0.917 58.115 57.345 -0.244 0.000 1.196 230 W CB -1.898 27.477 29.460 -0.142 0.000 1.129 230 W HN -0.124 nan 8.180 nan 0.000 0.566 231 A N -0.156 122.410 122.820 -0.423 0.000 2.169 231 A HA 0.050 4.369 4.320 -0.001 0.000 0.212 231 A C 1.485 179.081 177.584 0.020 0.000 1.153 231 A CA 0.662 52.646 52.037 -0.087 0.000 0.756 231 A CB -1.096 17.818 19.000 -0.144 0.000 0.813 231 A HN 0.423 nan 8.150 nan 0.000 0.471 232 W N 1.137 122.373 121.300 -0.106 0.000 2.465 232 W HA -0.100 4.559 4.660 -0.002 0.000 0.268 232 W C 2.519 179.005 176.519 -0.055 0.000 1.242 232 W CA 0.941 58.223 57.345 -0.104 0.000 1.248 232 W CB -1.309 28.191 29.460 0.066 0.000 1.118 232 W HN 0.556 nan 8.180 nan 0.000 0.587 233 S N 0.222 116.039 115.700 0.195 0.000 2.395 233 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 233 S C 1.647 176.299 174.600 0.086 0.000 1.027 233 S CA 1.063 59.349 58.200 0.143 0.000 0.965 233 S CB -0.707 62.560 63.200 0.111 0.000 0.812 233 S HN 0.073 nan 8.310 nan 0.000 0.482 234 N N 2.405 121.148 118.700 0.072 0.000 2.149 234 N HA 0.040 4.780 4.740 -0.001 0.000 0.188 234 N C 1.706 177.229 175.510 0.022 0.000 1.019 234 N CA 1.542 54.625 53.050 0.055 0.000 0.857 234 N CB -0.627 37.905 38.487 0.076 0.000 0.997 234 N HN 0.548 nan 8.380 nan 0.000 0.426 235 I N 0.649 121.197 120.570 -0.037 0.000 2.226 235 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 235 I C 1.499 177.574 176.117 -0.070 0.000 1.100 235 I CA 1.146 62.358 61.300 -0.146 0.000 1.374 235 I CB -0.316 37.332 38.000 -0.586 0.000 1.057 235 I HN -0.047 nan 8.210 nan 0.000 0.413 236 D N 0.779 121.191 120.400 0.020 0.000 2.117 236 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 236 D C 2.218 178.564 176.300 0.078 0.000 0.987 236 D CA 1.466 55.544 54.000 0.130 0.000 0.829 236 D CB -0.318 40.582 40.800 0.167 0.000 0.961 236 D HN 0.195 nan 8.370 nan 0.000 0.460 237 T N -0.807 113.781 114.554 0.056 0.000 2.849 237 T HA -0.125 4.224 4.350 -0.001 0.000 0.270 237 T C 1.888 176.606 174.700 0.029 0.000 1.066 237 T CA 1.149 63.274 62.100 0.041 0.000 1.130 237 T CB -0.187 68.703 68.868 0.037 0.000 0.864 237 T HN -0.011 nan 8.240 nan 0.000 0.481 238 S N -0.110 115.604 115.700 0.023 0.000 2.527 238 S HA -0.022 4.447 4.470 -0.001 0.000 0.222 238 S C 0.909 175.511 174.600 0.004 0.000 0.985 238 S CA 0.321 58.524 58.200 0.006 0.000 0.921 238 S CB -0.197 62.997 63.200 -0.010 0.000 0.772 238 S HN 0.274 nan 8.310 nan 0.000 0.529 239 K N -0.200 120.217 120.400 0.028 0.000 3.445 239 K HA -0.145 4.174 4.320 -0.001 0.000 0.316 239 K C 0.014 176.626 176.600 0.019 0.000 1.278 239 K CA 0.599 56.904 56.287 0.030 0.000 0.976 239 K CB -2.989 29.519 32.500 0.013 0.000 1.238 239 K HN 0.390 nan 8.250 nan 0.000 0.430 240 V N 2.137 122.051 119.914 -0.000 0.000 2.584 240 V HA -0.111 4.008 4.120 -0.001 0.000 0.303 240 V C 1.090 177.235 176.094 0.084 0.000 1.035 240 V CA 0.153 62.437 62.300 -0.028 0.000 1.172 240 V CB 0.274 32.015 31.823 -0.137 0.000 0.896 240 V HN 0.270 nan 8.190 nan 0.000 0.486 241 N N 4.919 123.634 118.700 0.026 0.000 2.448 241 N HA 0.256 4.995 4.740 -0.001 0.000 0.250 241 N C -0.774 174.742 175.510 0.011 0.000 1.136 241 N CA -0.372 52.685 53.050 0.012 0.000 0.953 241 N CB 0.052 38.516 38.487 -0.039 0.000 1.251 241 N HN 0.604 nan 8.380 nan 0.000 0.502 242 Y N 0.772 120.981 120.300 -0.152 0.000 2.509 242 Y HA 0.891 5.440 4.550 -0.001 0.000 0.341 242 Y C 0.270 175.920 175.900 -0.416 0.000 1.038 242 Y CA -1.512 56.460 58.100 -0.213 0.000 1.089 242 Y CB 0.911 39.370 38.460 -0.001 0.000 1.241 242 Y HN 0.253 nan 8.280 nan 0.000 0.468 243 G N 0.826 109.166 108.800 -0.767 0.000 2.537 243 G HA2 0.625 4.584 3.960 -0.001 0.000 0.308 243 G HA3 0.625 4.584 3.960 -0.001 0.000 0.308 243 G C -2.023 172.624 174.900 -0.422 0.000 1.237 243 G CA -1.195 43.418 45.100 -0.811 0.000 0.968 243 G HN 0.687 nan 8.290 nan 0.000 0.481 244 V N -0.045 119.741 119.914 -0.214 0.000 2.588 244 V HA 0.806 4.926 4.120 -0.001 0.000 0.304 244 V C 0.166 176.304 176.094 0.073 0.000 1.042 244 V CA -0.424 61.846 62.300 -0.050 0.000 0.877 244 V CB 1.508 33.196 31.823 -0.225 0.000 0.996 244 V HN 1.002 nan 8.190 nan 0.000 0.425 245 T N 2.343 116.969 114.554 0.120 0.000 2.681 245 T HA 0.485 4.834 4.350 -0.001 0.000 0.296 245 T C -1.089 173.613 174.700 0.003 0.000 1.157 245 T CA -0.275 61.858 62.100 0.055 0.000 1.025 245 T CB 1.915 70.801 68.868 0.029 0.000 1.441 245 T HN 0.567 nan 8.240 nan 0.000 0.504 246 V N 3.268 123.163 119.914 -0.031 0.000 2.655 246 V HA 0.379 4.498 4.120 -0.001 0.000 0.300 246 V C 0.356 176.406 176.094 -0.073 0.000 1.044 246 V CA -0.107 62.170 62.300 -0.038 0.000 1.095 246 V CB -0.160 31.638 31.823 -0.041 0.000 0.952 246 V HN 0.746 nan 8.190 nan 0.000 0.485 247 L N 8.326 129.514 121.223 -0.057 0.000 2.516 247 L HA 0.191 4.530 4.340 -0.001 0.000 0.288 247 L C -1.909 174.894 176.870 -0.111 0.000 1.246 247 L CA -1.100 53.688 54.840 -0.086 0.000 0.844 247 L CB -0.138 41.925 42.059 0.007 0.000 1.106 247 L HN 0.565 nan 8.230 nan 0.000 0.509 248 P HA 0.120 nan 4.420 nan 0.000 0.274 248 P C -0.588 176.718 177.300 0.011 0.000 1.237 248 P CA -0.574 62.370 63.100 -0.261 0.000 0.793 248 P CB 0.543 31.868 31.700 -0.626 0.000 0.977 249 T N -1.411 113.175 114.554 0.053 0.000 2.882 249 T HA 0.553 4.902 4.350 -0.001 0.000 0.287 249 T C -0.790 174.091 174.700 0.302 0.000 1.014 249 T CA -0.334 61.854 62.100 0.147 0.000 1.049 249 T CB 0.170 69.059 68.868 0.035 0.000 1.001 249 T HN 0.237 nan 8.240 nan 0.000 0.525 250 F N 1.353 121.326 119.950 0.038 0.000 2.547 250 F HA 0.503 5.030 4.527 -0.001 0.000 0.316 250 F C 0.488 176.216 175.800 -0.120 0.000 1.121 250 F CA -1.409 56.537 58.000 -0.090 0.000 0.911 250 F CB 1.471 40.313 39.000 -0.263 0.000 1.179 250 F HN 0.908 nan 8.300 nan 0.000 0.443 251 K N 4.291 124.107 120.400 -0.973 0.000 2.975 251 K HA -0.199 4.120 4.320 -0.001 0.000 0.257 251 K C 0.825 177.232 176.600 -0.323 0.000 1.005 251 K CA 0.985 56.855 56.287 -0.694 0.000 0.738 251 K CB -1.662 30.328 32.500 -0.850 0.000 1.236 251 K HN 1.480 nan 8.250 nan 0.000 0.483 252 G N -0.168 108.507 108.800 -0.208 0.000 2.136 252 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.242 252 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.242 252 G C -0.261 174.591 174.900 -0.080 0.000 0.989 252 G CA 0.620 45.651 45.100 -0.115 0.000 0.682 252 G HN 0.432 nan 8.290 nan 0.000 0.522 253 Q N -0.133 119.626 119.800 -0.069 0.000 2.356 253 Q HA 0.487 4.827 4.340 -0.001 0.000 0.270 253 Q C -2.667 173.339 176.000 0.010 0.000 1.058 253 Q CA -2.293 53.489 55.803 -0.035 0.000 0.802 253 Q CB 2.675 31.385 28.738 -0.048 0.000 1.303 253 Q HN 0.096 nan 8.270 nan 0.000 0.444 254 P HA -0.072 nan 4.420 nan 0.000 0.265 254 P C -0.704 176.620 177.300 0.041 0.000 1.187 254 P CA 0.333 63.447 63.100 0.024 0.000 0.766 254 P CB 0.543 32.245 31.700 0.004 0.000 0.820 255 S N 2.361 118.110 115.700 0.082 0.000 2.560 255 S HA 0.075 4.544 4.470 -0.001 0.000 0.284 255 S C 0.314 174.916 174.600 0.002 0.000 1.327 255 S CA -0.039 58.201 58.200 0.066 0.000 1.055 255 S CB -0.101 63.204 63.200 0.175 0.000 0.868 255 S HN 0.275 nan 8.310 nan 0.000 0.506 256 K N 3.611 123.974 120.400 -0.062 0.000 2.562 256 K HA 0.286 4.605 4.320 -0.001 0.000 0.206 256 K C -2.655 173.933 176.600 -0.020 0.000 1.033 256 K CA -1.695 54.561 56.287 -0.051 0.000 1.029 256 K CB 1.124 33.574 32.500 -0.084 0.000 1.393 256 K HN 0.398 nan 8.250 nan 0.000 0.539 257 P HA 0.074 nan 4.420 nan 0.000 0.274 257 P C -0.632 176.850 177.300 0.304 0.000 1.246 257 P CA -0.381 62.798 63.100 0.131 0.000 0.795 257 P CB 0.591 32.315 31.700 0.039 0.000 1.006 258 F N 0.792 120.949 119.950 0.344 0.000 2.404 258 F HA 0.169 4.696 4.527 -0.001 0.000 0.358 258 F C 0.341 176.329 175.800 0.312 0.000 1.120 258 F CA -0.868 57.346 58.000 0.355 0.000 1.144 258 F CB 0.528 39.788 39.000 0.434 0.000 1.133 258 F HN -0.067 nan 8.300 nan 0.000 0.495 259 V N 4.607 124.827 119.914 0.509 0.000 2.432 259 V HA 0.570 4.689 4.120 -0.001 0.000 0.275 259 V C 0.578 176.897 176.094 0.375 0.000 1.043 259 V CA -0.573 61.944 62.300 0.361 0.000 0.925 259 V CB 1.047 33.031 31.823 0.268 0.000 0.985 259 V HN 0.840 nan 8.190 nan 0.000 0.466 260 G N 3.398 112.396 108.800 0.330 0.000 2.410 260 G HA2 0.581 4.540 3.960 -0.001 0.000 0.330 260 G HA3 0.581 4.540 3.960 -0.001 0.000 0.330 260 G C -1.005 174.019 174.900 0.207 0.000 1.142 260 G CA -0.483 44.783 45.100 0.275 0.000 0.902 260 G HN 0.543 nan 8.290 nan 0.000 0.491 261 V N 2.644 122.701 119.914 0.238 0.000 2.328 261 V HA 0.208 4.327 4.120 -0.001 0.000 0.278 261 V C 0.080 176.138 176.094 -0.060 0.000 1.021 261 V CA -0.778 61.530 62.300 0.012 0.000 0.838 261 V CB 1.030 32.754 31.823 -0.165 0.000 0.999 261 V HN 0.680 nan 8.190 nan 0.000 0.447 262 L N 6.074 127.252 121.223 -0.075 0.000 2.477 262 L HA 0.389 4.728 4.340 -0.001 0.000 0.272 262 L C 0.301 177.103 176.870 -0.114 0.000 1.157 262 L CA 1.216 55.992 54.840 -0.107 0.000 0.889 262 L CB 0.424 42.466 42.059 -0.028 0.000 1.158 262 L HN 0.728 nan 8.230 nan 0.000 0.473 263 S N 3.483 119.052 115.700 -0.218 0.000 2.599 263 S HA 0.907 5.376 4.470 -0.001 0.000 0.287 263 S C -0.767 173.685 174.600 -0.247 0.000 1.105 263 S CA -0.400 57.644 58.200 -0.260 0.000 0.899 263 S CB 1.814 64.749 63.200 -0.442 0.000 1.100 263 S HN 0.931 nan 8.310 nan 0.000 0.482 264 A N 1.132 123.791 122.820 -0.269 0.000 2.291 264 A HA 0.783 5.102 4.320 -0.001 0.000 0.311 264 A C 0.199 177.840 177.584 0.094 0.000 1.224 264 A CA -0.601 51.160 52.037 -0.460 0.000 0.821 264 A CB 0.455 18.941 19.000 -0.856 0.000 1.172 264 A HN 0.925 nan 8.150 nan 0.000 0.494 265 G N 1.271 110.153 108.800 0.137 0.000 2.389 265 G HA2 0.565 4.525 3.960 -0.001 0.000 0.328 265 G HA3 0.565 4.525 3.960 -0.001 0.000 0.328 265 G C -0.460 174.413 174.900 -0.045 0.000 1.133 265 G CA -0.658 44.468 45.100 0.043 0.000 0.891 265 G HN 0.697 nan 8.290 nan 0.000 0.485 266 I N 1.952 122.537 120.570 0.026 0.000 2.325 266 I HA 0.071 4.240 4.170 -0.001 0.000 0.291 266 I C 0.288 176.406 176.117 0.001 0.000 1.019 266 I CA -0.904 60.405 61.300 0.016 0.000 1.302 266 I CB 1.081 39.121 38.000 0.066 0.000 1.401 266 I HN 0.327 nan 8.210 nan 0.000 0.485 267 N N 4.970 123.667 118.700 -0.004 0.000 2.359 267 N HA -0.023 4.716 4.740 -0.001 0.000 0.261 267 N C 0.920 176.432 175.510 0.003 0.000 1.267 267 N CA 0.389 53.467 53.050 0.046 0.000 0.864 267 N CB 1.325 39.829 38.487 0.028 0.000 1.063 267 N HN 0.777 nan 8.380 nan 0.000 0.474 268 A N 3.975 126.796 122.820 0.001 0.000 2.019 268 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 268 A C 1.836 179.400 177.584 -0.032 0.000 1.164 268 A CA 1.782 53.812 52.037 -0.012 0.000 0.644 268 A CB -0.482 18.510 19.000 -0.014 0.000 0.805 268 A HN 0.757 nan 8.150 nan 0.000 0.449 269 A N -0.726 122.061 122.820 -0.056 0.000 2.218 269 A HA 0.330 4.649 4.320 -0.001 0.000 0.209 269 A C 1.384 178.933 177.584 -0.058 0.000 1.168 269 A CA 0.703 52.700 52.037 -0.067 0.000 0.804 269 A CB -0.505 18.437 19.000 -0.097 0.000 0.834 269 A HN 0.502 nan 8.150 nan 0.000 0.482 270 S N 1.406 117.076 115.700 -0.050 0.000 2.525 270 S HA 0.211 4.680 4.470 -0.001 0.000 0.285 270 S C -1.278 173.304 174.600 -0.030 0.000 1.283 270 S CA -0.811 57.361 58.200 -0.045 0.000 1.072 270 S CB 0.672 63.846 63.200 -0.044 0.000 0.867 270 S HN 0.295 nan 8.310 nan 0.000 0.492 271 P HA 0.121 nan 4.420 nan 0.000 0.245 271 P C -0.393 176.902 177.300 -0.008 0.000 1.212 271 P CA 0.295 63.384 63.100 -0.018 0.000 0.774 271 P CB -0.057 31.631 31.700 -0.020 0.000 0.999 272 N N 0.322 119.016 118.700 -0.009 0.000 2.598 272 N HA 0.129 4.869 4.740 -0.001 0.000 0.309 272 N C 0.655 176.170 175.510 0.009 0.000 1.645 272 N CA -0.179 52.872 53.050 0.002 0.000 0.936 272 N CB 0.680 39.162 38.487 -0.009 0.000 1.323 272 N HN 0.195 nan 8.380 nan 0.000 0.497 273 K N 0.151 120.561 120.400 0.016 0.000 2.305 273 K HA 0.077 4.397 4.320 -0.001 0.000 0.199 273 K C 1.335 177.962 176.600 0.044 0.000 1.047 273 K CA 0.508 56.812 56.287 0.028 0.000 0.976 273 K CB 0.570 33.089 32.500 0.031 0.000 0.765 273 K HN 0.036 nan 8.250 nan 0.000 0.474 274 E N 1.286 121.512 120.200 0.044 0.000 2.072 274 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 274 E C 2.057 178.702 176.600 0.076 0.000 0.982 274 E CA 0.884 57.317 56.400 0.055 0.000 0.803 274 E CB -0.074 29.656 29.700 0.050 0.000 0.755 274 E HN 0.269 nan 8.360 nan 0.000 0.453 275 L N 0.457 121.730 121.223 0.084 0.000 2.042 275 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 275 L C 2.564 179.459 176.870 0.041 0.000 1.076 275 L CA 1.234 56.155 54.840 0.135 0.000 0.749 275 L CB -0.644 41.499 42.059 0.140 0.000 0.893 275 L HN 0.063 nan 8.230 nan 0.000 0.432 276 A N 0.066 122.883 122.820 -0.005 0.000 1.940 276 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 276 A C 2.430 180.004 177.584 -0.018 0.000 1.176 276 A CA 2.110 54.128 52.037 -0.033 0.000 0.631 276 A CB -0.448 18.547 19.000 -0.008 0.000 0.814 276 A HN 0.375 nan 8.150 nan 0.000 0.446 277 K N -0.249 120.154 120.400 0.006 0.000 2.062 277 K HA -0.180 4.139 4.320 -0.001 0.000 0.205 277 K C 2.074 178.622 176.600 -0.086 0.000 1.051 277 K CA 1.590 57.859 56.287 -0.030 0.000 0.941 277 K CB -0.153 32.378 32.500 0.052 0.000 0.719 277 K HN 0.540 nan 8.250 nan 0.000 0.440 278 E N 0.078 120.299 120.200 0.036 0.000 2.077 278 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 278 E C 1.826 178.534 176.600 0.179 0.000 0.989 278 E CA 1.272 57.756 56.400 0.139 0.000 0.800 278 E CB -0.390 29.472 29.700 0.270 0.000 0.746 278 E HN 0.352 nan 8.360 nan 0.000 0.452 279 F N 0.979 120.817 119.950 -0.187 0.000 2.069 279 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 279 F C 1.782 177.489 175.800 -0.155 0.000 1.113 279 F CA 1.760 59.489 58.000 -0.451 0.000 1.214 279 F CB -0.244 38.185 39.000 -0.952 0.000 0.978 279 F HN 0.045 nan 8.300 nan 0.000 0.474 280 L N -0.060 121.036 121.223 -0.211 0.000 2.027 280 L HA -0.172 4.168 4.340 -0.001 0.000 0.206 280 L C 2.491 179.128 176.870 -0.388 0.000 1.074 280 L CA 1.698 56.317 54.840 -0.368 0.000 0.745 280 L CB -0.847 40.880 42.059 -0.553 0.000 0.898 280 L HN 0.170 nan 8.230 nan 0.000 0.433 281 E N 0.071 120.004 120.200 -0.444 0.000 2.046 281 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 281 E C 1.342 177.895 176.600 -0.079 0.000 0.982 281 E CA 1.035 57.159 56.400 -0.459 0.000 0.800 281 E CB 0.063 29.344 29.700 -0.699 0.000 0.756 281 E HN 0.461 nan 8.360 nan 0.000 0.449 282 N N -1.233 117.457 118.700 -0.017 0.000 2.205 282 N HA 0.045 4.784 4.740 -0.001 0.000 0.201 282 N C 0.389 175.840 175.510 -0.099 0.000 1.128 282 N CA 0.398 53.465 53.050 0.028 0.000 0.867 282 N CB 0.560 39.117 38.487 0.117 0.000 0.996 282 N HN 0.176 nan 8.380 nan 0.000 0.503 283 Y N -0.526 119.670 120.300 -0.173 0.000 2.769 283 Y HA 0.219 4.768 4.550 -0.001 0.000 0.266 283 Y C 1.692 177.385 175.900 -0.346 0.000 1.091 283 Y CA -0.240 57.717 58.100 -0.239 0.000 1.272 283 Y CB -0.207 38.086 38.460 -0.279 0.000 1.469 283 Y HN -0.140 nan 8.280 nan 0.000 0.475 284 L N 0.233 121.219 121.223 -0.395 0.000 2.023 284 L HA 0.069 4.408 4.340 -0.001 0.000 0.205 284 L C 0.776 177.577 176.870 -0.115 0.000 1.073 284 L CA 1.857 56.516 54.840 -0.301 0.000 0.745 284 L CB -0.612 41.247 42.059 -0.333 0.000 0.900 284 L HN 0.127 nan 8.230 nan 0.000 0.435 285 L N 1.097 122.292 121.223 -0.047 0.000 2.727 285 L HA 0.205 4.544 4.340 -0.001 0.000 0.237 285 L C -0.235 176.657 176.870 0.036 0.000 1.370 285 L CA -0.199 54.675 54.840 0.056 0.000 1.248 285 L CB -0.947 41.253 42.059 0.235 0.000 1.556 285 L HN 0.341 nan 8.230 nan 0.000 0.420 286 T N -6.245 108.277 114.554 -0.053 0.000 2.906 286 T HA 0.289 4.639 4.350 -0.001 0.000 0.295 286 T C 0.671 175.274 174.700 -0.163 0.000 1.075 286 T CA -0.932 61.118 62.100 -0.083 0.000 1.005 286 T CB 2.007 70.806 68.868 -0.115 0.000 1.136 286 T HN 0.014 nan 8.240 nan 0.000 0.498 287 D N 0.862 121.166 120.400 -0.161 0.000 2.160 287 D HA -0.202 4.437 4.640 -0.001 0.000 0.189 287 D C 1.623 177.677 176.300 -0.409 0.000 1.003 287 D CA 1.771 55.593 54.000 -0.296 0.000 0.846 287 D CB -0.038 40.696 40.800 -0.110 0.000 0.949 287 D HN 0.812 nan 8.370 nan 0.000 0.446 288 E N 0.170 120.234 120.200 -0.227 0.000 2.038 288 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 288 E C 2.239 178.735 176.600 -0.173 0.000 1.000 288 E CA 1.281 57.578 56.400 -0.171 0.000 0.803 288 E CB -0.304 29.329 29.700 -0.112 0.000 0.750 288 E HN 0.299 nan 8.360 nan 0.000 0.448 289 G N 0.822 109.526 108.800 -0.160 0.000 2.418 289 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 289 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 289 G C 1.553 176.378 174.900 -0.125 0.000 1.158 289 G CA 0.508 45.539 45.100 -0.115 0.000 0.771 289 G HN 0.163 nan 8.290 nan 0.000 0.545 290 L N -0.051 121.048 121.223 -0.207 0.000 2.217 290 L HA 0.051 4.391 4.340 -0.001 0.000 0.211 290 L C 2.686 179.426 176.870 -0.216 0.000 1.107 290 L CA 0.902 55.639 54.840 -0.173 0.000 0.783 290 L CB -0.263 41.709 42.059 -0.145 0.000 0.919 290 L HN 0.333 nan 8.230 nan 0.000 0.442 291 E N 0.664 120.612 120.200 -0.420 0.000 2.106 291 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 291 E C 2.232 178.813 176.600 -0.031 0.000 0.984 291 E CA 1.082 57.348 56.400 -0.224 0.000 0.806 291 E CB 0.090 29.658 29.700 -0.220 0.000 0.750 291 E HN 0.449 nan 8.360 nan 0.000 0.458 292 A N 0.429 123.221 122.820 -0.047 0.000 1.933 292 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 292 A C 2.321 179.913 177.584 0.013 0.000 1.175 292 A CA 1.385 53.422 52.037 -0.001 0.000 0.628 292 A CB -0.435 18.571 19.000 0.009 0.000 0.814 292 A HN 0.213 nan 8.150 nan 0.000 0.444 293 V N 0.241 120.163 119.914 0.013 0.000 2.346 293 V HA -0.189 3.930 4.120 -0.001 0.000 0.244 293 V C 2.341 178.459 176.094 0.040 0.000 1.037 293 V CA 2.090 64.400 62.300 0.017 0.000 1.029 293 V CB -1.065 30.769 31.823 0.018 0.000 0.663 293 V HN 0.714 nan 8.190 nan 0.000 0.454 294 N N 1.187 119.940 118.700 0.088 0.000 2.205 294 N HA -0.235 4.505 4.740 -0.001 0.000 0.186 294 N C 1.806 177.385 175.510 0.115 0.000 1.015 294 N CA 1.552 54.681 53.050 0.132 0.000 0.862 294 N CB -0.297 38.341 38.487 0.253 0.000 0.986 294 N HN 0.626 nan 8.380 nan 0.000 0.429 295 K N -0.849 119.612 120.400 0.101 0.000 2.515 295 K HA -0.132 4.187 4.320 -0.001 0.000 0.196 295 K C 0.954 177.582 176.600 0.047 0.000 1.038 295 K CA 1.277 57.612 56.287 0.081 0.000 0.967 295 K CB 0.099 32.642 32.500 0.071 0.000 0.780 295 K HN 0.191 nan 8.250 nan 0.000 0.483 296 D N 0.675 121.087 120.400 0.020 0.000 2.355 296 D HA 0.070 4.709 4.640 -0.001 0.000 0.233 296 D C -0.328 175.963 176.300 -0.015 0.000 0.997 296 D CA 0.980 54.964 54.000 -0.027 0.000 0.920 296 D CB 0.491 41.241 40.800 -0.083 0.000 1.063 296 D HN 0.025 nan 8.370 nan 0.000 0.465 297 K N -0.261 120.138 120.400 -0.001 0.000 2.468 297 K HA 0.489 4.809 4.320 -0.001 0.000 0.252 297 K C -2.705 173.922 176.600 0.045 0.000 0.932 297 K CA -2.055 54.252 56.287 0.032 0.000 0.794 297 K CB 2.718 35.236 32.500 0.031 0.000 1.241 297 K HN -0.112 nan 8.250 nan 0.000 0.428 298 P HA 0.080 nan 4.420 nan 0.000 0.268 298 P C 0.069 177.345 177.300 -0.040 0.000 1.205 298 P CA -0.044 63.053 63.100 -0.006 0.000 0.771 298 P CB 0.591 32.253 31.700 -0.064 0.000 0.858 299 L N 1.609 122.845 121.223 0.020 0.000 2.270 299 L HA 0.171 4.511 4.340 -0.001 0.000 0.210 299 L C 1.437 178.323 176.870 0.025 0.000 1.104 299 L CA 1.212 56.085 54.840 0.056 0.000 0.804 299 L CB -0.690 41.429 42.059 0.101 0.000 0.937 299 L HN 0.755 nan 8.230 nan 0.000 0.450 300 G N -0.331 108.438 108.800 -0.053 0.000 2.445 300 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.212 300 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.212 300 G C -0.462 174.459 174.900 0.035 0.000 1.217 300 G CA -0.378 44.698 45.100 -0.040 0.000 1.002 300 G HN 0.328 nan 8.290 nan 0.000 0.574 301 A N 0.457 123.310 122.820 0.055 0.000 2.343 301 A HA 0.705 5.024 4.320 -0.001 0.000 0.305 301 A C 0.900 178.529 177.584 0.075 0.000 1.308 301 A CA 0.520 52.592 52.037 0.060 0.000 0.949 301 A CB -0.270 18.765 19.000 0.059 0.000 1.148 301 A HN 2.264 nan 8.150 nan 0.000 0.545 302 V N 0.718 120.688 119.914 0.092 0.000 2.924 302 V HA 0.476 4.595 4.120 -0.001 0.000 0.305 302 V C 1.301 177.479 176.094 0.139 0.000 1.073 302 V CA 0.226 62.599 62.300 0.123 0.000 1.098 302 V CB 0.486 32.431 31.823 0.204 0.000 1.000 302 V HN 1.048 nan 8.190 nan 0.000 0.484 303 A N 3.307 126.160 122.820 0.055 0.000 2.014 303 A HA 0.125 4.444 4.320 -0.001 0.000 0.218 303 A C 1.185 178.767 177.584 -0.004 0.000 1.163 303 A CA 0.779 52.814 52.037 -0.003 0.000 0.652 303 A CB -0.482 18.381 19.000 -0.229 0.000 0.808 303 A HN 1.003 nan 8.150 nan 0.000 0.449 304 L N 0.614 121.830 121.223 -0.011 0.000 2.369 304 L HA 0.180 4.519 4.340 -0.001 0.000 0.279 304 L C 1.071 177.902 176.870 -0.065 0.000 1.108 304 L CA 0.053 54.843 54.840 -0.084 0.000 0.852 304 L CB 0.518 42.571 42.059 -0.009 0.000 1.169 304 L HN 0.255 nan 8.230 nan 0.000 0.452 305 K N 1.612 121.844 120.400 -0.282 0.000 2.009 305 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 305 K C 2.017 178.594 176.600 -0.038 0.000 1.049 305 K CA 1.868 57.965 56.287 -0.317 0.000 0.929 305 K CB -0.227 32.012 32.500 -0.435 0.000 0.714 305 K HN 0.911 nan 8.250 nan 0.000 0.440 306 S N 0.232 115.921 115.700 -0.018 0.000 2.400 306 S HA -0.224 4.245 4.470 -0.001 0.000 0.232 306 S C 2.017 176.701 174.600 0.141 0.000 1.025 306 S CA 1.152 59.381 58.200 0.048 0.000 0.993 306 S CB -0.487 62.734 63.200 0.034 0.000 0.808 306 S HN 0.370 nan 8.310 nan 0.000 0.478 307 Y N 2.082 122.389 120.300 0.012 0.000 2.347 307 Y HA 0.240 4.789 4.550 -0.001 0.000 0.294 307 Y C 2.384 178.325 175.900 0.068 0.000 1.117 307 Y CA 1.037 59.158 58.100 0.035 0.000 1.184 307 Y CB -0.547 37.930 38.460 0.027 0.000 1.047 307 Y HN 0.305 nan 8.280 nan 0.000 0.546 308 E N 0.733 120.968 120.200 0.058 0.000 2.204 308 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 308 E C 1.817 178.428 176.600 0.018 0.000 0.990 308 E CA 1.658 58.077 56.400 0.031 0.000 0.821 308 E CB -0.146 29.698 29.700 0.240 0.000 0.750 308 E HN 0.525 nan 8.360 nan 0.000 0.477 309 E N 0.380 120.612 120.200 0.054 0.000 2.085 309 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 309 E C 2.023 178.620 176.600 -0.005 0.000 0.994 309 E CA 1.378 57.804 56.400 0.045 0.000 0.801 309 E CB -0.198 29.534 29.700 0.054 0.000 0.743 309 E HN 0.465 nan 8.360 nan 0.000 0.453 310 E N 1.058 121.232 120.200 -0.042 0.000 2.007 310 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 310 E C 2.349 178.866 176.600 -0.137 0.000 0.999 310 E CA 0.948 57.300 56.400 -0.079 0.000 0.811 310 E CB -0.208 29.449 29.700 -0.072 0.000 0.762 310 E HN 0.134 nan 8.360 nan 0.000 0.450 311 L N 0.490 121.551 121.223 -0.271 0.000 2.081 311 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 311 L C 2.457 179.282 176.870 -0.075 0.000 1.080 311 L CA 1.041 55.757 54.840 -0.206 0.000 0.754 311 L CB -0.649 41.255 42.059 -0.258 0.000 0.893 311 L HN 0.173 nan 8.230 nan 0.000 0.433 312 A N 0.120 122.908 122.820 -0.052 0.000 2.121 312 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 312 A C 2.172 179.746 177.584 -0.017 0.000 1.154 312 A CA 1.037 53.064 52.037 -0.017 0.000 0.679 312 A CB -0.339 18.661 19.000 -0.000 0.000 0.795 312 A HN 0.383 nan 8.150 nan 0.000 0.458 313 K N 0.101 120.486 120.400 -0.025 0.000 2.442 313 K HA -0.108 4.211 4.320 -0.001 0.000 0.198 313 K C -0.011 176.568 176.600 -0.034 0.000 1.044 313 K CA 0.762 57.033 56.287 -0.025 0.000 0.948 313 K CB -0.121 32.366 32.500 -0.022 0.000 0.762 313 K HN 0.479 nan 8.250 nan 0.000 0.472 314 D N 0.997 121.377 120.400 -0.034 0.000 2.317 314 D HA 0.066 4.705 4.640 -0.001 0.000 0.234 314 D C -1.678 174.584 176.300 -0.064 0.000 1.112 314 D CA -2.743 51.226 54.000 -0.052 0.000 0.840 314 D CB 1.467 42.251 40.800 -0.027 0.000 1.078 314 D HN -0.195 nan 8.370 nan 0.000 0.486 315 P HA -0.178 nan 4.420 nan 0.000 0.218 315 P C 0.918 178.139 177.300 -0.131 0.000 1.146 315 P CA 1.023 64.060 63.100 -0.105 0.000 0.820 315 P CB 0.332 31.953 31.700 -0.130 0.000 0.778 316 R N -1.083 119.281 120.500 -0.226 0.000 2.153 316 R HA 0.042 4.381 4.340 -0.001 0.000 0.218 316 R C 2.285 178.602 176.300 0.029 0.000 1.072 316 R CA 0.650 56.541 56.100 -0.350 0.000 0.990 316 R CB -0.405 29.253 30.300 -1.069 0.000 0.889 316 R HN 0.183 nan 8.270 nan 0.000 0.452 317 I N 0.605 121.231 120.570 0.092 0.000 2.406 317 I HA -0.079 4.090 4.170 -0.001 0.000 0.249 317 I C 2.368 178.534 176.117 0.081 0.000 1.122 317 I CA 0.922 62.325 61.300 0.172 0.000 1.431 317 I CB -1.115 36.962 38.000 0.127 0.000 1.087 317 I HN 0.100 nan 8.210 nan 0.000 0.424 318 A N 1.004 123.839 122.820 0.026 0.000 1.933 318 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 318 A C 2.577 180.168 177.584 0.012 0.000 1.175 318 A CA 1.747 53.787 52.037 0.005 0.000 0.628 318 A CB -0.592 18.398 19.000 -0.016 0.000 0.814 318 A HN 0.386 nan 8.150 nan 0.000 0.444 319 A N -0.786 122.045 122.820 0.019 0.000 1.877 319 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 319 A C 2.316 179.936 177.584 0.061 0.000 1.186 319 A CA 2.324 54.378 52.037 0.029 0.000 0.620 319 A CB -1.379 17.635 19.000 0.023 0.000 0.822 319 A HN 0.422 nan 8.150 nan 0.000 0.443 320 T N 0.195 114.818 114.554 0.115 0.000 2.635 320 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 320 T C 1.929 176.665 174.700 0.060 0.000 1.040 320 T CA 1.841 64.010 62.100 0.115 0.000 1.156 320 T CB -0.281 68.687 68.868 0.167 0.000 0.863 320 T HN 0.272 nan 8.240 nan 0.000 0.430 321 M N 0.930 120.554 119.600 0.039 0.000 2.229 321 M HA 0.029 4.508 4.480 -0.001 0.000 0.264 321 M C 2.242 178.532 176.300 -0.017 0.000 1.063 321 M CA 1.069 56.368 55.300 -0.002 0.000 1.114 321 M CB -1.112 31.473 32.600 -0.025 0.000 1.387 321 M HN 0.392 nan 8.290 nan 0.000 0.420 322 E N 0.547 120.743 120.200 -0.006 0.000 2.038 322 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 322 E C 1.753 178.350 176.600 -0.005 0.000 1.000 322 E CA 1.248 57.640 56.400 -0.013 0.000 0.803 322 E CB 0.103 29.796 29.700 -0.011 0.000 0.750 322 E HN 0.450 nan 8.360 nan 0.000 0.448 323 N N 0.388 119.094 118.700 0.010 0.000 2.149 323 N HA -0.183 4.556 4.740 -0.001 0.000 0.188 323 N C 1.706 177.232 175.510 0.028 0.000 1.019 323 N CA 1.254 54.315 53.050 0.018 0.000 0.857 323 N CB -0.372 38.129 38.487 0.025 0.000 0.997 323 N HN 0.238 nan 8.380 nan 0.000 0.426 324 A N 1.338 124.175 122.820 0.029 0.000 1.877 324 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 324 A C 2.208 179.795 177.584 0.005 0.000 1.186 324 A CA 1.386 53.445 52.037 0.036 0.000 0.620 324 A CB -0.671 18.344 19.000 0.024 0.000 0.822 324 A HN 0.338 nan 8.150 nan 0.000 0.443 325 Q N -0.488 119.293 119.800 -0.031 0.000 2.084 325 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 325 Q C 2.029 178.018 176.000 -0.019 0.000 0.978 325 Q CA 1.823 57.596 55.803 -0.050 0.000 0.844 325 Q CB -0.168 28.534 28.738 -0.061 0.000 0.898 325 Q HN 0.644 nan 8.270 nan 0.000 0.426 326 K N -0.184 120.213 120.400 -0.005 0.000 2.217 326 K HA -0.002 4.318 4.320 -0.001 0.000 0.202 326 K C 1.123 177.733 176.600 0.017 0.000 1.051 326 K CA 0.689 56.977 56.287 0.002 0.000 0.952 326 K CB 0.106 32.606 32.500 0.001 0.000 0.736 326 K HN 0.162 nan 8.250 nan 0.000 0.453 327 G N 0.732 109.556 108.800 0.040 0.000 2.574 327 G HA2 0.204 4.163 3.960 -0.001 0.000 0.248 327 G HA3 0.204 4.163 3.960 -0.001 0.000 0.248 327 G C -0.712 174.252 174.900 0.107 0.000 1.422 327 G CA -0.462 44.681 45.100 0.071 0.000 1.051 327 G HN -0.031 nan 8.290 nan 0.000 0.560 328 E N -0.092 120.227 120.200 0.199 0.000 2.272 328 E HA 0.246 4.595 4.350 -0.001 0.000 0.269 328 E C -0.502 176.324 176.600 0.376 0.000 0.877 328 E CA -0.756 55.797 56.400 0.255 0.000 0.755 328 E CB 2.449 32.326 29.700 0.296 0.000 1.192 328 E HN 0.157 nan 8.360 nan 0.000 0.422 329 I N 2.215 122.937 120.570 0.253 0.000 2.775 329 I HA -0.021 4.148 4.170 -0.001 0.000 0.290 329 I C 1.117 177.412 176.117 0.297 0.000 1.203 329 I CA 0.488 61.946 61.300 0.263 0.000 1.433 329 I CB -0.418 37.672 38.000 0.151 0.000 1.354 329 I HN 0.527 nan 8.210 nan 0.000 0.579 330 M N 7.251 126.996 119.600 0.243 0.000 2.245 330 M HA 0.143 4.623 4.480 -0.001 0.000 0.344 330 M C -2.005 174.283 176.300 -0.021 0.000 1.170 330 M CA -1.083 54.086 55.300 -0.219 0.000 1.135 330 M CB 0.164 32.533 32.600 -0.386 0.000 1.574 330 M HN 0.308 nan 8.290 nan 0.000 0.452 331 P HA 0.063 nan 4.420 nan 0.000 0.272 331 P C -0.507 176.683 177.300 -0.183 0.000 1.240 331 P CA -0.087 62.825 63.100 -0.314 0.000 0.791 331 P CB 0.348 31.502 31.700 -0.911 0.000 0.978 332 N N 0.626 119.317 118.700 -0.015 0.000 2.204 332 N HA 0.049 4.788 4.740 -0.001 0.000 0.219 332 N C 0.387 175.864 175.510 -0.054 0.000 1.151 332 N CA -0.318 52.723 53.050 -0.015 0.000 0.867 332 N CB -0.908 37.678 38.487 0.165 0.000 1.043 332 N HN 0.399 nan 8.380 nan 0.000 0.516 333 I N -2.528 118.003 120.570 -0.064 0.000 2.872 333 I HA 0.158 4.327 4.170 -0.001 0.000 0.291 333 I C -1.427 174.623 176.117 -0.110 0.000 1.216 333 I CA -1.277 60.002 61.300 -0.034 0.000 1.424 333 I CB 0.243 38.168 38.000 -0.126 0.000 1.351 333 I HN -0.260 nan 8.210 nan 0.000 0.592 334 P HA -0.247 nan 4.420 nan 0.000 0.219 334 P C 1.119 178.405 177.300 -0.023 0.000 1.153 334 P CA 1.784 64.848 63.100 -0.059 0.000 0.865 334 P CB -0.005 31.695 31.700 0.000 0.000 0.788 335 Q N -2.266 117.502 119.800 -0.054 0.000 2.437 335 Q HA -0.021 4.318 4.340 -0.001 0.000 0.210 335 Q C 1.923 178.012 176.000 0.147 0.000 0.972 335 Q CA 0.909 56.722 55.803 0.017 0.000 0.903 335 Q CB -0.690 27.979 28.738 -0.115 0.000 0.967 335 Q HN 0.245 nan 8.270 nan 0.000 0.486 336 M N -0.027 119.593 119.600 0.033 0.000 2.149 336 M HA -0.144 4.335 4.480 -0.001 0.000 0.261 336 M C 2.102 178.463 176.300 0.102 0.000 1.064 336 M CA 1.874 57.195 55.300 0.036 0.000 1.102 336 M CB -1.239 31.302 32.600 -0.099 0.000 1.369 336 M HN 0.346 nan 8.290 nan 0.000 0.408 337 S N 0.392 116.142 115.700 0.084 0.000 2.399 337 S HA -0.024 4.446 4.470 -0.001 0.000 0.231 337 S C 2.099 176.738 174.600 0.066 0.000 1.022 337 S CA 1.072 59.282 58.200 0.018 0.000 0.983 337 S CB -0.654 62.541 63.200 -0.007 0.000 0.803 337 S HN 0.439 nan 8.310 nan 0.000 0.480 338 A N 1.566 124.517 122.820 0.219 0.000 1.898 338 A HA 0.098 4.417 4.320 -0.001 0.000 0.216 338 A C 1.906 179.650 177.584 0.266 0.000 1.181 338 A CA 1.320 53.545 52.037 0.312 0.000 0.620 338 A CB -1.094 18.053 19.000 0.246 0.000 0.819 338 A HN 0.568 nan 8.150 nan 0.000 0.442 339 F N -0.577 119.387 119.950 0.024 0.000 2.065 339 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 339 F C 2.022 177.719 175.800 -0.171 0.000 1.112 339 F CA 1.803 59.682 58.000 -0.201 0.000 1.212 339 F CB -0.742 37.962 39.000 -0.493 0.000 0.975 339 F HN 0.401 nan 8.300 nan 0.000 0.476 340 W N -1.214 119.863 121.300 -0.371 0.000 2.388 340 W HA -0.206 4.453 4.660 -0.001 0.000 0.294 340 W C 2.313 178.646 176.519 -0.311 0.000 1.212 340 W CA 0.891 57.938 57.345 -0.497 0.000 1.271 340 W CB -0.714 28.544 29.460 -0.337 0.000 1.126 340 W HN 0.049 nan 8.180 nan 0.000 0.535 341 Y N 0.009 120.384 120.300 0.125 0.000 2.293 341 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 341 Y C 2.360 178.207 175.900 -0.088 0.000 1.137 341 Y CA 1.011 59.139 58.100 0.046 0.000 1.202 341 Y CB -1.506 37.015 38.460 0.101 0.000 0.990 341 Y HN -0.049 nan 8.280 nan 0.000 0.537 342 A N -0.582 122.265 122.820 0.045 0.000 1.897 342 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 342 A C 2.390 179.919 177.584 -0.093 0.000 1.181 342 A CA 1.742 53.736 52.037 -0.071 0.000 0.620 342 A CB -1.033 18.014 19.000 0.078 0.000 0.821 342 A HN 0.220 nan 8.150 nan 0.000 0.443 343 V N -0.017 119.791 119.914 -0.177 0.000 2.453 343 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 343 V C 2.580 178.689 176.094 0.025 0.000 1.048 343 V CA 1.931 64.162 62.300 -0.116 0.000 1.049 343 V CB -0.788 30.834 31.823 -0.335 0.000 0.672 343 V HN 0.647 nan 8.190 nan 0.000 0.457 344 R N 0.203 120.737 120.500 0.058 0.000 2.083 344 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 344 R C 2.320 178.661 176.300 0.067 0.000 1.137 344 R CA 2.232 58.398 56.100 0.109 0.000 0.951 344 R CB -0.485 29.903 30.300 0.146 0.000 0.851 344 R HN 0.529 nan 8.270 nan 0.000 0.434 345 T N 0.667 115.236 114.554 0.024 0.000 2.708 345 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 345 T C 1.851 176.553 174.700 0.003 0.000 1.037 345 T CA 1.403 63.499 62.100 -0.007 0.000 1.146 345 T CB -0.353 68.476 68.868 -0.066 0.000 0.865 345 T HN 0.473 nan 8.240 nan 0.000 0.435 346 A N 1.040 123.864 122.820 0.007 0.000 1.877 346 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 346 A C 2.621 180.226 177.584 0.034 0.000 1.186 346 A CA 1.560 53.608 52.037 0.019 0.000 0.620 346 A CB -1.113 17.904 19.000 0.029 0.000 0.822 346 A HN 0.342 nan 8.150 nan 0.000 0.443 347 V N 0.152 120.102 119.914 0.059 0.000 2.295 347 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 347 V C 2.449 178.570 176.094 0.045 0.000 1.049 347 V CA 2.102 64.443 62.300 0.069 0.000 1.024 347 V CB -0.707 31.188 31.823 0.119 0.000 0.648 347 V HN 0.569 nan 8.190 nan 0.000 0.447 348 I N 0.495 121.091 120.570 0.044 0.000 2.226 348 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 348 I C 2.330 178.455 176.117 0.012 0.000 1.100 348 I CA 1.568 62.883 61.300 0.026 0.000 1.374 348 I CB -0.494 37.523 38.000 0.029 0.000 1.057 348 I HN 0.353 nan 8.210 nan 0.000 0.413 349 N N 0.965 119.672 118.700 0.010 0.000 2.142 349 N HA -0.093 4.647 4.740 -0.001 0.000 0.186 349 N C 1.862 177.373 175.510 0.003 0.000 1.023 349 N CA 1.534 54.586 53.050 0.003 0.000 0.852 349 N CB -0.413 38.074 38.487 -0.000 0.000 0.998 349 N HN 0.349 nan 8.380 nan 0.000 0.424 350 A N 0.859 123.683 122.820 0.007 0.000 1.873 350 A HA 0.079 4.398 4.320 -0.001 0.000 0.215 350 A C 2.300 179.882 177.584 -0.003 0.000 1.186 350 A CA 1.840 53.879 52.037 0.003 0.000 0.616 350 A CB -0.994 18.011 19.000 0.007 0.000 0.823 350 A HN 0.285 nan 8.150 nan 0.000 0.442 351 A N 0.182 123.001 122.820 -0.001 0.000 1.978 351 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 351 A C 2.424 179.999 177.584 -0.015 0.000 1.170 351 A CA 2.330 54.360 52.037 -0.011 0.000 0.636 351 A CB -0.804 18.188 19.000 -0.012 0.000 0.810 351 A HN 1.056 nan 8.150 nan 0.000 0.448 352 S N -2.180 113.514 115.700 -0.010 0.000 2.527 352 S HA 0.349 4.819 4.470 -0.001 0.000 0.222 352 S C 1.535 176.128 174.600 -0.012 0.000 0.985 352 S CA 1.179 59.371 58.200 -0.012 0.000 0.921 352 S CB -0.225 62.970 63.200 -0.009 0.000 0.772 352 S HN 1.931 nan 8.310 nan 0.000 0.529 353 G N 1.580 110.373 108.800 -0.011 0.000 2.199 353 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.254 353 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.254 353 G C 0.894 175.790 174.900 -0.007 0.000 0.982 353 G CA 0.476 45.571 45.100 -0.010 0.000 0.632 353 G HN 0.556 nan 8.290 nan 0.000 0.529 354 R N 0.459 120.956 120.500 -0.006 0.000 2.152 354 R HA 0.123 4.463 4.340 -0.001 0.000 0.232 354 R C 1.106 177.404 176.300 -0.003 0.000 1.117 354 R CA 1.925 58.022 56.100 -0.005 0.000 0.981 354 R CB -0.034 30.263 30.300 -0.005 0.000 0.870 354 R HN 0.601 nan 8.270 nan 0.000 0.451 355 Q N -1.072 118.728 119.800 -0.001 0.000 2.377 355 Q HA 0.216 4.555 4.340 -0.001 0.000 0.279 355 Q C -0.970 175.031 176.000 0.002 0.000 1.049 355 Q CA -0.493 55.310 55.803 0.001 0.000 0.825 355 Q CB 2.342 31.081 28.738 0.003 0.000 1.401 355 Q HN 0.260 nan 8.270 nan 0.000 0.404 356 T N -2.332 112.224 114.554 0.004 0.000 2.748 356 T HA 0.108 4.458 4.350 -0.001 0.000 0.304 356 T C 1.397 176.101 174.700 0.007 0.000 1.041 356 T CA -0.551 61.551 62.100 0.005 0.000 1.033 356 T CB 0.464 69.336 68.868 0.007 0.000 0.995 356 T HN 0.336 nan 8.240 nan 0.000 0.536 357 V N 1.419 121.337 119.914 0.007 0.000 2.287 357 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 357 V C 2.541 178.642 176.094 0.012 0.000 1.053 357 V CA 2.283 64.588 62.300 0.009 0.000 1.027 357 V CB -0.856 30.972 31.823 0.008 0.000 0.646 357 V HN 0.876 nan 8.190 nan 0.000 0.447 358 D N -0.296 120.111 120.400 0.013 0.000 2.144 358 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 358 D C 2.201 178.510 176.300 0.015 0.000 0.984 358 D CA 1.311 55.319 54.000 0.014 0.000 0.834 358 D CB -0.217 40.592 40.800 0.015 0.000 0.955 358 D HN 0.587 nan 8.370 nan 0.000 0.465 359 E N 0.693 120.901 120.200 0.013 0.000 2.051 359 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 359 E C 2.148 178.756 176.600 0.014 0.000 0.991 359 E CA 1.025 57.433 56.400 0.013 0.000 0.799 359 E CB -0.063 29.643 29.700 0.010 0.000 0.748 359 E HN 0.201 nan 8.360 nan 0.000 0.449 360 A N 1.254 124.082 122.820 0.012 0.000 1.877 360 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 360 A C 2.198 179.792 177.584 0.017 0.000 1.186 360 A CA 1.101 53.146 52.037 0.012 0.000 0.620 360 A CB -0.614 18.393 19.000 0.012 0.000 0.822 360 A HN 0.128 nan 8.150 nan 0.000 0.443 361 L N -1.136 120.099 121.223 0.021 0.000 2.156 361 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 361 L C 2.548 179.434 176.870 0.026 0.000 1.095 361 L CA 1.468 56.324 54.840 0.026 0.000 0.770 361 L CB -0.358 41.715 42.059 0.023 0.000 0.914 361 L HN 0.324 nan 8.230 nan 0.000 0.439 362 K N 0.768 121.183 120.400 0.024 0.000 2.032 362 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 362 K C 1.571 178.195 176.600 0.040 0.000 1.048 362 K CA 1.740 58.044 56.287 0.029 0.000 0.927 362 K CB -0.244 32.272 32.500 0.026 0.000 0.712 362 K HN 0.113 nan 8.250 nan 0.000 0.441 363 D N -0.499 119.923 120.400 0.036 0.000 2.219 363 D HA -0.014 4.625 4.640 -0.001 0.000 0.205 363 D C 1.572 177.909 176.300 0.062 0.000 0.970 363 D CA 1.185 55.212 54.000 0.045 0.000 0.851 363 D CB -0.117 40.697 40.800 0.023 0.000 0.943 363 D HN 0.333 nan 8.370 nan 0.000 0.488 364 A N 0.450 123.297 122.820 0.045 0.000 1.873 364 A HA -0.211 4.108 4.320 -0.001 0.000 0.215 364 A C 2.103 179.744 177.584 0.096 0.000 1.186 364 A CA 1.620 53.689 52.037 0.053 0.000 0.616 364 A CB -0.656 18.357 19.000 0.022 0.000 0.823 364 A HN 0.234 nan 8.150 nan 0.000 0.442 365 Q N -0.567 119.273 119.800 0.067 0.000 2.014 365 Q HA -0.205 4.134 4.340 -0.001 0.000 0.207 365 Q C 2.098 178.151 176.000 0.089 0.000 0.993 365 Q CA 2.668 58.508 55.803 0.062 0.000 0.850 365 Q CB -0.472 28.289 28.738 0.038 0.000 0.916 365 Q HN 0.581 nan 8.270 nan 0.000 0.417 366 T N -0.224 114.384 114.554 0.091 0.000 2.665 366 T HA -0.261 4.088 4.350 -0.001 0.000 0.268 366 T C 1.513 176.285 174.700 0.119 0.000 1.035 366 T CA 1.808 63.964 62.100 0.093 0.000 1.151 366 T CB -0.689 68.229 68.868 0.083 0.000 0.862 366 T HN 0.519 nan 8.240 nan 0.000 0.438 367 H N 0.891 119.990 119.070 0.048 0.000 2.289 367 H HA -0.024 4.531 4.556 -0.001 0.000 0.296 367 H C 2.212 177.589 175.328 0.082 0.000 1.091 367 H CA 1.915 57.998 56.048 0.058 0.000 1.274 367 H CB -0.357 29.437 29.762 0.053 0.000 1.364 367 H HN 0.291 nan 8.280 nan 0.000 0.490 368 M N -0.165 119.516 119.600 0.134 0.000 2.213 368 M HA -0.138 4.341 4.480 -0.001 0.000 0.263 368 M C 2.101 178.465 176.300 0.105 0.000 1.062 368 M CA 1.759 57.131 55.300 0.119 0.000 1.105 368 M CB -0.049 32.636 32.600 0.142 0.000 1.385 368 M HN 0.380 nan 8.290 nan 0.000 0.417 369 E N 0.175 120.429 120.200 0.089 0.000 2.268 369 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 369 E C 1.127 177.756 176.600 0.047 0.000 0.995 369 E CA 0.895 57.345 56.400 0.083 0.000 0.836 369 E CB 0.072 29.818 29.700 0.076 0.000 0.763 369 E HN 0.554 nan 8.360 nan 0.000 0.491 370 E N -0.038 120.162 120.200 0.000 0.000 2.498 370 E HA 0.051 4.400 4.350 -0.001 0.000 0.203 370 E C 0.185 176.749 176.600 -0.061 0.000 1.013 370 E CA -0.158 56.228 56.400 -0.024 0.000 0.927 370 E CB 0.803 30.491 29.700 -0.021 0.000 1.012 370 E HN -0.056 nan 8.360 nan 0.000 0.482 371 T N 0.729 115.239 114.554 -0.074 0.000 2.795 371 T HA 0.182 4.531 4.350 -0.001 0.000 0.314 371 T C -0.018 174.685 174.700 0.005 0.000 1.069 371 T CA 0.279 62.347 62.100 -0.052 0.000 1.071 371 T CB 0.515 69.380 68.868 -0.005 0.000 0.988 371 T HN 0.239 nan 8.240 nan 0.000 0.543 372 S N 2.435 118.147 115.700 0.020 0.000 2.587 372 S HA 0.467 4.936 4.470 -0.001 0.000 0.269 372 S C -2.599 172.032 174.600 0.052 0.000 1.154 372 S CA -1.134 57.087 58.200 0.035 0.000 0.824 372 S CB 1.204 64.422 63.200 0.030 0.000 1.118 372 S HN 0.407 nan 8.310 nan 0.000 0.462 373 P HA -0.161 nan 4.420 nan 0.000 0.215 373 P C 1.744 179.095 177.300 0.085 0.000 1.163 373 P CA 2.748 65.891 63.100 0.073 0.000 0.894 373 P CB -0.356 31.384 31.700 0.066 0.000 0.791 374 A N -0.737 122.127 122.820 0.074 0.000 1.859 374 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 374 A C 2.374 180.004 177.584 0.077 0.000 1.198 374 A CA 2.645 54.731 52.037 0.082 0.000 0.629 374 A CB -1.738 17.299 19.000 0.062 0.000 0.830 374 A HN 0.090 nan 8.150 nan 0.000 0.446 375 V N -0.199 119.747 119.914 0.053 0.000 2.548 375 V HA -0.198 3.921 4.120 -0.001 0.000 0.249 375 V C 2.301 178.427 176.094 0.052 0.000 1.055 375 V CA 1.977 64.299 62.300 0.037 0.000 1.065 375 V CB -0.903 30.928 31.823 0.014 0.000 0.681 375 V HN 0.617 nan 8.190 nan 0.000 0.462 376 E N 0.813 121.064 120.200 0.085 0.000 2.058 376 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 376 E C 2.341 179.022 176.600 0.136 0.000 0.997 376 E CA 1.490 57.973 56.400 0.138 0.000 0.801 376 E CB -0.360 29.426 29.700 0.142 0.000 0.746 376 E HN 0.595 nan 8.360 nan 0.000 0.450 377 A N 0.620 123.518 122.820 0.130 0.000 2.019 377 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 377 A C 2.081 179.676 177.584 0.019 0.000 1.164 377 A CA 0.911 53.035 52.037 0.145 0.000 0.644 377 A CB -0.341 18.823 19.000 0.273 0.000 0.805 377 A HN 0.176 nan 8.150 nan 0.000 0.449 378 L N -0.069 121.152 121.223 -0.004 0.000 2.072 378 L HA -0.075 4.265 4.340 -0.001 0.000 0.205 378 L C 2.238 179.032 176.870 -0.127 0.000 1.079 378 L CA 1.959 56.748 54.840 -0.084 0.000 0.752 378 L CB -0.503 41.534 42.059 -0.038 0.000 0.906 378 L HN 0.481 nan 8.230 nan 0.000 0.436 379 E N -0.672 119.461 120.200 -0.111 0.000 2.219 379 E HA -0.268 4.081 4.350 -0.001 0.000 0.198 379 E C 1.750 178.202 176.600 -0.247 0.000 0.998 379 E CA 1.512 57.749 56.400 -0.271 0.000 0.818 379 E CB -0.319 29.164 29.700 -0.361 0.000 0.741 379 E HN 0.650 nan 8.360 nan 0.000 0.477 380 N N 0.161 118.812 118.700 -0.080 0.000 2.333 380 N HA -0.039 4.700 4.740 -0.001 0.000 0.178 380 N C -0.120 175.302 175.510 -0.147 0.000 1.018 380 N CA -0.069 52.956 53.050 -0.042 0.000 0.882 380 N CB 0.222 38.734 38.487 0.041 0.000 0.984 380 N HN -0.015 nan 8.380 nan 0.000 0.434 381 L N 0.540 121.594 121.223 -0.281 0.000 2.343 381 L HA 0.460 4.799 4.340 -0.001 0.000 0.275 381 L C -0.681 176.020 176.870 -0.282 0.000 1.056 381 L CA -1.143 53.466 54.840 -0.384 0.000 0.804 381 L CB 0.491 42.074 42.059 -0.793 0.000 1.203 381 L HN -0.033 nan 8.230 nan 0.000 0.440 382 D N 1.077 121.339 120.400 -0.230 0.000 2.308 382 D HA 0.420 5.059 4.640 -0.001 0.000 0.242 382 D C -2.421 173.772 176.300 -0.177 0.000 1.059 382 D CA -1.952 51.943 54.000 -0.175 0.000 0.830 382 D CB 1.926 42.653 40.800 -0.122 0.000 1.161 382 D HN 0.310 nan 8.370 nan 0.000 0.494 383 P HA -0.094 nan 4.420 nan 0.000 0.220 383 P C 0.615 177.861 177.300 -0.090 0.000 1.148 383 P CA 0.773 63.795 63.100 -0.131 0.000 0.803 383 P CB 0.313 31.951 31.700 -0.104 0.000 0.782 384 D N -0.837 119.515 120.400 -0.080 0.000 2.309 384 D HA -0.095 4.545 4.640 -0.001 0.000 0.212 384 D C 1.588 177.857 176.300 -0.053 0.000 0.968 384 D CA 1.376 55.341 54.000 -0.059 0.000 0.882 384 D CB -0.368 40.399 40.800 -0.055 0.000 0.918 384 D HN 0.288 nan 8.370 nan 0.000 0.503 385 S N -0.995 114.666 115.700 -0.065 0.000 2.554 385 S HA 0.187 4.657 4.470 -0.001 0.000 0.226 385 S C 0.508 175.086 174.600 -0.037 0.000 0.980 385 S CA -0.519 57.651 58.200 -0.050 0.000 0.939 385 S CB 0.099 63.265 63.200 -0.056 0.000 0.832 385 S HN 0.010 nan 8.310 nan 0.000 0.486 386 L N 3.004 124.200 121.223 -0.045 0.000 2.295 386 L HA 0.494 4.833 4.340 -0.001 0.000 0.285 386 L C 0.653 177.530 176.870 0.011 0.000 1.035 386 L CA -0.746 54.088 54.840 -0.011 0.000 0.806 386 L CB 1.760 43.797 42.059 -0.038 0.000 1.214 386 L HN 0.232 nan 8.230 nan 0.000 0.426 387 T N -0.674 113.902 114.554 0.036 0.000 2.860 387 T HA 0.191 4.540 4.350 -0.001 0.000 0.299 387 T C -1.828 172.898 174.700 0.044 0.000 1.045 387 T CA -1.431 60.688 62.100 0.032 0.000 1.071 387 T CB 1.165 70.053 68.868 0.033 0.000 0.985 387 T HN 0.342 nan 8.240 nan 0.000 0.537 388 P HA -0.129 nan 4.420 nan 0.000 0.217 388 P C 1.706 179.040 177.300 0.057 0.000 1.151 388 P CA 1.230 64.353 63.100 0.037 0.000 0.849 388 P CB 0.070 31.784 31.700 0.024 0.000 0.787 389 R N -0.604 119.928 120.500 0.053 0.000 2.075 389 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 389 R C 2.413 178.766 176.300 0.088 0.000 1.126 389 R CA 1.297 57.434 56.100 0.060 0.000 0.963 389 R CB -0.673 29.652 30.300 0.041 0.000 0.858 389 R HN 0.378 nan 8.270 nan 0.000 0.435 390 Q N 0.178 120.042 119.800 0.106 0.000 2.124 390 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 390 Q C 2.193 178.367 176.000 0.290 0.000 0.977 390 Q CA 1.468 57.379 55.803 0.181 0.000 0.850 390 Q CB -0.107 28.755 28.738 0.206 0.000 0.901 390 Q HN 0.357 nan 8.270 nan 0.000 0.429 391 A N 0.742 123.685 122.820 0.204 0.000 1.933 391 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 391 A C 1.989 179.694 177.584 0.202 0.000 1.175 391 A CA 1.173 53.332 52.037 0.202 0.000 0.628 391 A CB -0.529 18.525 19.000 0.090 0.000 0.814 391 A HN 0.362 nan 8.150 nan 0.000 0.444 392 L N 0.233 121.544 121.223 0.147 0.000 2.056 392 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 392 L C 2.085 179.079 176.870 0.207 0.000 1.078 392 L CA 2.344 57.261 54.840 0.128 0.000 0.749 392 L CB -0.847 41.287 42.059 0.124 0.000 0.901 392 L HN 0.532 nan 8.230 nan 0.000 0.433 393 E N -1.326 118.984 120.200 0.183 0.000 2.085 393 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 393 E C 1.966 178.581 176.600 0.025 0.000 0.994 393 E CA 1.848 58.313 56.400 0.108 0.000 0.801 393 E CB -0.434 29.230 29.700 -0.061 0.000 0.743 393 E HN 0.576 nan 8.360 nan 0.000 0.453 394 W N 1.023 122.361 121.300 0.062 0.000 2.338 394 W HA -0.164 4.495 4.660 -0.001 0.000 0.304 394 W C 2.116 178.647 176.519 0.019 0.000 1.212 394 W CA 0.496 57.859 57.345 0.030 0.000 1.264 394 W CB -0.178 29.284 29.460 0.003 0.000 1.142 394 W HN 0.047 nan 8.180 nan 0.000 0.512 395 I N -0.894 119.797 120.570 0.201 0.000 2.163 395 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 395 I C 1.930 178.029 176.117 -0.030 0.000 1.085 395 I CA 1.803 63.126 61.300 0.038 0.000 1.347 395 I CB -1.675 36.275 38.000 -0.084 0.000 1.044 395 I HN 0.087 nan 8.210 nan 0.000 0.408 396 Y N 0.771 121.078 120.300 0.011 0.000 2.145 396 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 396 Y C 2.953 178.825 175.900 -0.046 0.000 1.145 396 Y CA 1.831 59.916 58.100 -0.024 0.000 1.148 396 Y CB -0.494 37.934 38.460 -0.052 0.000 0.981 396 Y HN 0.075 nan 8.280 nan 0.000 0.507 397 R N 0.485 121.026 120.500 0.069 0.000 2.091 397 R HA -0.178 4.161 4.340 -0.001 0.000 0.238 397 R C 2.043 178.359 176.300 0.026 0.000 1.136 397 R CA 1.532 57.587 56.100 -0.075 0.000 0.959 397 R CB -0.485 29.574 30.300 -0.401 0.000 0.856 397 R HN 0.353 nan 8.270 nan 0.000 0.437 398 L N 0.568 121.859 121.223 0.114 0.000 2.017 398 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 398 L C 2.546 179.461 176.870 0.075 0.000 1.073 398 L CA 1.620 56.539 54.840 0.132 0.000 0.745 398 L CB -0.432 41.726 42.059 0.166 0.000 0.894 398 L HN 0.204 nan 8.230 nan 0.000 0.432 399 K N 0.015 120.447 120.400 0.054 0.000 2.103 399 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 399 K C 2.183 178.811 176.600 0.047 0.000 1.048 399 K CA 1.784 58.094 56.287 0.038 0.000 0.930 399 K CB -0.194 32.317 32.500 0.017 0.000 0.716 399 K HN 0.383 nan 8.250 nan 0.000 0.444 400 S N 0.364 116.096 115.700 0.053 0.000 2.555 400 S HA -0.011 4.458 4.470 -0.001 0.000 0.230 400 S C 1.599 176.218 174.600 0.031 0.000 0.978 400 S CA 0.548 58.771 58.200 0.038 0.000 0.934 400 S CB -0.154 63.060 63.200 0.023 0.000 0.766 400 S HN 0.209 nan 8.310 nan 0.000 0.533 401 L N 0.839 122.087 121.223 0.041 0.000 2.554 401 L HA 0.333 4.672 4.340 -0.001 0.000 0.225 401 L C 0.480 177.375 176.870 0.042 0.000 1.104 401 L CA -0.167 54.700 54.840 0.045 0.000 0.866 401 L CB 0.275 42.372 42.059 0.063 0.000 1.047 401 L HN 0.198 nan 8.230 nan 0.000 0.468 402 V N 0.000 119.937 119.914 0.038 0.000 2.409 402 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 402 V CA 0.000 62.319 62.300 0.032 0.000 1.235 402 V CB 0.000 31.840 31.823 0.029 0.000 1.184 402 V HN 0.000 nan 8.190 nan 0.000 0.556