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 3kjt_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGLFGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FYAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV YALSLIYNKD 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 LKDAQTRITK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 1 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 2 I N 3.421 123.962 120.570 -0.047 0.000 2.741 2 I HA -0.072 4.041 4.170 -0.095 0.000 0.288 2 I C 0.836 176.930 176.117 -0.038 0.000 1.192 2 I CA 0.448 61.716 61.300 -0.054 0.000 1.426 2 I CB 0.424 38.382 38.000 -0.070 0.000 1.367 2 I HN 0.620 nan 8.210 nan 0.000 0.563 3 E N 6.834 127.014 120.200 -0.032 0.000 2.480 3 E HA -0.074 4.219 4.350 -0.095 0.000 0.258 3 E C -0.013 176.574 176.600 -0.021 0.000 0.984 3 E CA -0.019 56.368 56.400 -0.022 0.000 0.930 3 E CB 0.527 30.218 29.700 -0.016 0.000 0.936 3 E HN 0.528 nan 8.360 nan 0.000 0.466 4 E N 2.915 123.106 120.200 -0.015 0.000 2.331 4 E HA 0.284 4.577 4.350 -0.095 0.000 0.272 4 E C 0.332 176.929 176.600 -0.005 0.000 1.036 4 E CA 0.474 56.868 56.400 -0.010 0.000 0.864 4 E CB 0.695 30.390 29.700 -0.008 0.000 1.035 4 E HN 0.786 nan 8.360 nan 0.000 0.408 5 G N 3.601 112.402 108.800 0.001 0.000 2.144 5 G HA2 -0.244 3.659 3.960 -0.095 0.000 0.218 5 G HA3 -0.244 3.659 3.960 -0.095 0.000 0.218 5 G C -0.223 174.685 174.900 0.013 0.000 0.988 5 G CA 0.483 45.588 45.100 0.008 0.000 0.659 5 G HN 0.686 nan 8.290 nan 0.000 0.522 6 K N -1.215 119.189 120.400 0.006 0.000 2.571 6 K HA 0.837 5.100 4.320 -0.095 0.000 0.289 6 K C -1.371 175.211 176.600 -0.031 0.000 1.028 6 K CA -1.335 54.954 56.287 0.003 0.000 0.895 6 K CB 1.204 33.701 32.500 -0.004 0.000 1.534 6 K HN 0.236 nan 8.250 nan 0.000 0.421 7 L N 1.614 122.795 121.223 -0.071 0.000 2.381 7 L HA 0.523 4.806 4.340 -0.095 0.000 0.274 7 L C -1.182 175.605 176.870 -0.137 0.000 0.988 7 L CA -1.277 53.474 54.840 -0.149 0.000 0.824 7 L CB 2.217 44.089 42.059 -0.311 0.000 1.263 7 L HN 0.400 nan 8.230 nan 0.000 0.410 8 V N 4.781 124.627 119.914 -0.115 0.000 2.417 8 V HA 0.504 4.567 4.120 -0.095 0.000 0.291 8 V C -0.033 176.016 176.094 -0.074 0.000 1.024 8 V CA -0.311 61.950 62.300 -0.065 0.000 0.861 8 V CB 2.042 33.830 31.823 -0.059 0.000 0.985 8 V HN 0.500 nan 8.190 nan 0.000 0.436 9 I N 3.803 124.396 120.570 0.038 0.000 2.465 9 I HA 0.466 4.579 4.170 -0.095 0.000 0.291 9 I C -1.175 175.180 176.117 0.396 0.000 1.014 9 I CA -0.445 60.939 61.300 0.139 0.000 1.093 9 I CB 2.143 40.210 38.000 0.112 0.000 1.267 9 I HN 0.496 nan 8.210 nan 0.000 0.431 10 W N 7.168 128.546 121.300 0.130 0.000 2.529 10 W HA 0.716 5.317 4.660 -0.100 0.000 0.321 10 W C -0.458 176.180 176.519 0.198 0.000 1.047 10 W CA -1.026 56.395 57.345 0.126 0.000 1.216 10 W CB 1.448 30.975 29.460 0.113 0.000 1.357 10 W HN 0.217 nan 8.180 nan 0.000 0.489 11 I N 3.066 123.837 120.570 0.336 0.000 2.913 11 I HA 0.301 4.414 4.170 -0.095 0.000 0.302 11 I C -0.304 175.987 176.117 0.291 0.000 1.246 11 I CA -0.801 60.675 61.300 0.294 0.000 1.010 11 I CB 1.791 39.823 38.000 0.053 0.000 1.259 11 I HN 0.247 nan 8.210 nan 0.000 0.434 12 N N 3.441 122.385 118.700 0.406 0.000 2.492 12 N HA 0.082 4.765 4.740 -0.095 0.000 0.260 12 N C 0.888 176.561 175.510 0.271 0.000 1.215 12 N CA 0.969 54.209 53.050 0.318 0.000 0.923 12 N CB 1.816 40.507 38.487 0.340 0.000 1.092 12 N HN 0.892 nan 8.380 nan 0.000 0.448 13 G N 3.229 112.132 108.800 0.172 0.000 2.535 13 G HA2 -0.145 3.758 3.960 -0.095 0.000 0.218 13 G HA3 -0.145 3.758 3.960 -0.095 0.000 0.218 13 G C 1.564 176.552 174.900 0.146 0.000 1.122 13 G CA 0.354 45.574 45.100 0.199 0.000 0.769 13 G HN 0.645 nan 8.290 nan 0.000 0.549 14 L N -0.856 120.313 121.223 -0.090 0.000 2.291 14 L HA 0.194 4.477 4.340 -0.095 0.000 0.214 14 L C 0.726 177.355 176.870 -0.402 0.000 1.120 14 L CA -0.090 54.556 54.840 -0.324 0.000 0.799 14 L CB -0.197 41.522 42.059 -0.568 0.000 0.925 14 L HN 0.070 nan 8.230 nan 0.000 0.446 15 F N -0.705 119.291 119.950 0.076 0.000 2.410 15 F HA 0.395 4.880 4.527 -0.069 0.000 0.324 15 F C 1.391 177.151 175.800 -0.066 0.000 1.093 15 F CA -1.164 56.854 58.000 0.030 0.000 1.028 15 F CB 0.188 39.214 39.000 0.043 0.000 1.309 15 F HN -0.305 nan 8.300 nan 0.000 0.499 16 G N 0.204 109.080 108.800 0.127 0.000 3.003 16 G HA2 0.050 3.953 3.960 -0.095 0.000 0.266 16 G HA3 0.050 3.953 3.960 -0.095 0.000 0.266 16 G C 0.455 175.302 174.900 -0.088 0.000 0.755 16 G CA -0.184 44.872 45.100 -0.074 0.000 2.061 16 G HN 0.734 nan 8.290 nan 0.000 0.599 17 Y N -0.148 120.131 120.300 -0.035 0.000 2.352 17 Y HA -0.066 4.425 4.550 -0.098 0.000 0.292 17 Y C 2.111 177.989 175.900 -0.037 0.000 1.136 17 Y CA 0.728 58.790 58.100 -0.063 0.000 1.227 17 Y CB -0.452 37.950 38.460 -0.097 0.000 0.991 17 Y HN 0.286 nan 8.280 nan 0.000 0.545 18 N N 0.901 119.506 118.700 -0.158 0.000 2.244 18 N HA -0.057 4.626 4.740 -0.095 0.000 0.183 18 N C 2.081 177.590 175.510 -0.001 0.000 1.016 18 N CA 1.411 54.445 53.050 -0.027 0.000 0.866 18 N CB -0.757 37.650 38.487 -0.133 0.000 0.980 18 N HN 0.609 nan 8.380 nan 0.000 0.430 19 G N 0.225 109.003 108.800 -0.036 0.000 2.403 19 G HA2 -0.148 3.755 3.960 -0.095 0.000 0.216 19 G HA3 -0.148 3.755 3.960 -0.095 0.000 0.216 19 G C 1.478 176.398 174.900 0.034 0.000 1.154 19 G CA 0.277 45.377 45.100 0.000 0.000 0.784 19 G HN 0.262 nan 8.290 nan 0.000 0.538 20 L N 1.366 122.611 121.223 0.037 0.000 2.141 20 L HA 0.236 4.519 4.340 -0.095 0.000 0.209 20 L C 2.959 179.907 176.870 0.130 0.000 1.094 20 L CA 1.823 56.706 54.840 0.072 0.000 0.763 20 L CB -0.542 41.519 42.059 0.002 0.000 0.908 20 L HN 0.210 nan 8.230 nan 0.000 0.437 21 A N -0.828 122.059 122.820 0.111 0.000 1.972 21 A HA -0.214 4.049 4.320 -0.095 0.000 0.219 21 A C 2.140 179.794 177.584 0.117 0.000 1.169 21 A CA 1.742 53.847 52.037 0.114 0.000 0.635 21 A CB -0.528 18.542 19.000 0.115 0.000 0.810 21 A HN 0.615 nan 8.150 nan 0.000 0.446 22 E N -0.415 119.847 120.200 0.103 0.000 2.106 22 E HA -0.098 4.195 4.350 -0.095 0.000 0.192 22 E C 1.877 178.560 176.600 0.137 0.000 0.984 22 E CA 1.169 57.629 56.400 0.099 0.000 0.806 22 E CB -0.202 29.539 29.700 0.069 0.000 0.750 22 E HN 0.423 nan 8.360 nan 0.000 0.458 23 V N 0.771 120.783 119.914 0.163 0.000 2.515 23 V HA -0.154 3.909 4.120 -0.095 0.000 0.250 23 V C 2.307 178.619 176.094 0.363 0.000 1.058 23 V CA 1.839 64.269 62.300 0.218 0.000 1.064 23 V CB -0.816 31.102 31.823 0.158 0.000 0.675 23 V HN 0.395 nan 8.190 nan 0.000 0.461 24 G N -0.243 108.762 108.800 0.341 0.000 2.422 24 G HA2 -0.294 3.609 3.960 -0.095 0.000 0.218 24 G HA3 -0.294 3.609 3.960 -0.095 0.000 0.218 24 G C 1.628 176.663 174.900 0.226 0.000 1.146 24 G CA 1.003 46.266 45.100 0.271 0.000 0.769 24 G HN 0.507 nan 8.290 nan 0.000 0.547 25 K N 0.390 120.894 120.400 0.174 0.000 2.097 25 K HA -0.099 4.164 4.320 -0.095 0.000 0.205 25 K C 2.403 179.093 176.600 0.151 0.000 1.050 25 K CA 1.489 57.857 56.287 0.134 0.000 0.938 25 K CB -0.077 32.485 32.500 0.103 0.000 0.718 25 K HN 0.179 nan 8.250 nan 0.000 0.442 26 K N 0.453 120.972 120.400 0.198 0.000 2.057 26 K HA -0.145 4.118 4.320 -0.095 0.000 0.206 26 K C 1.772 178.520 176.600 0.246 0.000 1.050 26 K CA 1.347 57.768 56.287 0.224 0.000 0.935 26 K CB -0.583 32.082 32.500 0.274 0.000 0.715 26 K HN 0.164 nan 8.250 nan 0.000 0.439 27 F N 1.774 121.744 119.950 0.034 0.000 2.095 27 F HA -0.128 4.346 4.527 -0.089 0.000 0.298 27 F C 2.179 177.910 175.800 -0.114 0.000 1.104 27 F CA 2.170 60.015 58.000 -0.258 0.000 1.232 27 F CB -0.352 38.524 39.000 -0.207 0.000 0.987 27 F HN 0.314 nan 8.300 nan 0.000 0.475 28 E N 0.085 120.322 120.200 0.062 0.000 2.106 28 E HA -0.216 4.077 4.350 -0.095 0.000 0.192 28 E C 2.103 178.671 176.600 -0.054 0.000 0.984 28 E CA 1.230 57.615 56.400 -0.025 0.000 0.806 28 E CB -0.088 29.641 29.700 0.047 0.000 0.750 28 E HN 0.409 nan 8.360 nan 0.000 0.458 29 K N 0.114 120.514 120.400 0.000 0.000 2.148 29 K HA -0.122 4.141 4.320 -0.095 0.000 0.204 29 K C 1.451 178.040 176.600 -0.018 0.000 1.050 29 K CA 1.356 57.647 56.287 0.006 0.000 0.942 29 K CB 0.082 32.609 32.500 0.044 0.000 0.724 29 K HN 0.147 nan 8.250 nan 0.000 0.446 30 D N -0.592 119.784 120.400 -0.039 0.000 2.216 30 D HA -0.070 4.513 4.640 -0.095 0.000 0.208 30 D C 1.885 178.099 176.300 -0.144 0.000 0.960 30 D CA 1.402 55.378 54.000 -0.041 0.000 0.861 30 D CB 0.181 41.031 40.800 0.084 0.000 0.985 30 D HN 0.298 nan 8.370 nan 0.000 0.493 31 T N -4.253 110.115 114.554 -0.311 0.000 2.969 31 T HA 0.360 4.653 4.350 -0.095 0.000 0.250 31 T C 1.681 176.247 174.700 -0.224 0.000 1.021 31 T CA 0.738 62.632 62.100 -0.344 0.000 1.003 31 T CB 0.914 69.362 68.868 -0.699 0.000 1.040 31 T HN 0.144 nan 8.240 nan 0.000 0.492 32 G N 1.657 110.349 108.800 -0.180 0.000 2.157 32 G HA2 -0.158 3.745 3.960 -0.095 0.000 0.248 32 G HA3 -0.158 3.745 3.960 -0.095 0.000 0.248 32 G C -0.058 174.794 174.900 -0.080 0.000 0.979 32 G CA 0.049 45.090 45.100 -0.097 0.000 0.650 32 G HN 0.562 nan 8.290 nan 0.000 0.529 33 I N 1.181 121.680 120.570 -0.119 0.000 2.315 33 I HA 0.319 4.432 4.170 -0.095 0.000 0.291 33 I C 0.748 176.903 176.117 0.063 0.000 1.006 33 I CA -0.955 60.335 61.300 -0.017 0.000 1.265 33 I CB 1.363 39.386 38.000 0.037 0.000 1.387 33 I HN 0.146 nan 8.210 nan 0.000 0.475 34 K N 5.545 125.973 120.400 0.047 0.000 2.298 34 K HA 0.425 4.688 4.320 -0.095 0.000 0.280 34 K C -1.113 175.506 176.600 0.032 0.000 1.032 34 K CA -0.276 56.038 56.287 0.044 0.000 0.958 34 K CB 0.931 33.444 32.500 0.022 0.000 0.978 34 K HN 0.396 nan 8.250 nan 0.000 0.472 35 V N 3.602 123.523 119.914 0.012 0.000 2.444 35 V HA 0.257 4.320 4.120 -0.095 0.000 0.294 35 V C -0.588 175.478 176.094 -0.047 0.000 1.022 35 V CA -0.781 61.465 62.300 -0.091 0.000 0.850 35 V CB 1.853 33.549 31.823 -0.211 0.000 0.992 35 V HN 0.846 nan 8.190 nan 0.000 0.426 36 T N 4.364 118.891 114.554 -0.044 0.000 2.792 36 T HA 0.565 4.858 4.350 -0.095 0.000 0.280 36 T C -0.378 174.345 174.700 0.039 0.000 0.990 36 T CA -0.372 61.736 62.100 0.014 0.000 0.960 36 T CB 1.621 70.510 68.868 0.035 0.000 0.939 36 T HN 0.339 nan 8.240 nan 0.000 0.439 37 V N 4.198 124.152 119.914 0.067 0.000 2.398 37 V HA 0.476 4.539 4.120 -0.095 0.000 0.286 37 V C 0.031 176.196 176.094 0.118 0.000 1.026 37 V CA -0.673 61.689 62.300 0.104 0.000 0.868 37 V CB 1.411 33.297 31.823 0.105 0.000 0.982 37 V HN 0.851 nan 8.190 nan 0.000 0.443 38 E N 3.224 123.514 120.200 0.150 0.000 2.312 38 E HA 0.530 4.823 4.350 -0.095 0.000 0.267 38 E C -1.080 175.489 176.600 -0.052 0.000 0.894 38 E CA -0.754 55.657 56.400 0.020 0.000 0.773 38 E CB 2.061 31.755 29.700 -0.009 0.000 1.241 38 E HN 0.895 nan 8.360 nan 0.000 0.432 39 H N 0.165 119.030 119.070 -0.340 0.000 2.380 39 H HA 0.310 4.809 4.556 -0.095 0.000 0.231 39 H C -2.670 172.455 175.328 -0.340 0.000 1.415 39 H CA -2.303 53.542 56.048 -0.338 0.000 1.433 39 H CB -0.432 29.036 29.762 -0.489 0.000 1.544 39 H HN 0.267 nan 8.280 nan 0.000 0.503 40 P HA 0.004 nan 4.420 nan 0.000 0.269 40 P C 0.119 177.237 177.300 -0.305 0.000 1.209 40 P CA -0.040 62.747 63.100 -0.522 0.000 0.776 40 P CB 1.439 32.654 31.700 -0.809 0.000 0.876 41 D N 1.717 121.975 120.400 -0.238 0.000 2.372 41 D HA 0.030 4.613 4.640 -0.095 0.000 0.243 41 D C 0.286 176.525 176.300 -0.102 0.000 1.121 41 D CA 0.071 53.992 54.000 -0.133 0.000 0.898 41 D CB 0.258 40.992 40.800 -0.111 0.000 1.202 41 D HN 0.298 nan 8.370 nan 0.000 0.428 42 K N 1.500 121.871 120.400 -0.048 0.000 3.077 42 K HA -0.231 4.032 4.320 -0.095 0.000 0.264 42 K C 0.941 177.550 176.600 0.016 0.000 1.008 42 K CA 0.036 56.316 56.287 -0.013 0.000 0.740 42 K CB -1.345 31.143 32.500 -0.020 0.000 1.273 42 K HN 0.337 nan 8.250 nan 0.000 0.477 43 L N 1.954 123.193 121.223 0.027 0.000 2.042 43 L HA -0.229 4.054 4.340 -0.095 0.000 0.210 43 L C 2.542 179.554 176.870 0.236 0.000 1.076 43 L CA 2.417 57.312 54.840 0.091 0.000 0.749 43 L CB -0.267 41.864 42.059 0.121 0.000 0.893 43 L HN 0.406 nan 8.230 nan 0.000 0.432 44 E N -0.464 119.877 120.200 0.235 0.000 2.267 44 E HA -0.253 4.040 4.350 -0.095 0.000 0.197 44 E C 1.612 178.385 176.600 0.290 0.000 0.998 44 E CA 1.647 58.233 56.400 0.309 0.000 0.830 44 E CB -0.402 29.433 29.700 0.225 0.000 0.751 44 E HN 0.646 nan 8.360 nan 0.000 0.491 45 E N 0.656 120.969 120.200 0.188 0.000 2.251 45 E HA 0.095 4.388 4.350 -0.095 0.000 0.194 45 E C 1.866 178.547 176.600 0.136 0.000 0.964 45 E CA 0.428 56.913 56.400 0.143 0.000 0.868 45 E CB 0.111 29.858 29.700 0.078 0.000 0.828 45 E HN 0.170 nan 8.360 nan 0.000 0.481 46 K N 0.184 120.674 120.400 0.150 0.000 2.062 46 K HA -0.056 4.207 4.320 -0.095 0.000 0.205 46 K C 1.978 178.738 176.600 0.266 0.000 1.051 46 K CA 0.858 57.243 56.287 0.163 0.000 0.941 46 K CB -0.267 32.289 32.500 0.093 0.000 0.719 46 K HN 0.103 nan 8.250 nan 0.000 0.440 47 F N 2.937 123.024 119.950 0.229 0.000 2.069 47 F HA -0.129 4.346 4.527 -0.086 0.000 0.298 47 F C -1.088 174.647 175.800 -0.107 0.000 1.113 47 F CA 1.100 59.168 58.000 0.114 0.000 1.214 47 F CB -1.152 37.834 39.000 -0.023 0.000 0.978 47 F HN -0.027 nan 8.300 nan 0.000 0.474 48 P HA -0.190 nan 4.420 nan 0.000 0.218 48 P C 1.362 178.512 177.300 -0.249 0.000 1.148 48 P CA 2.004 64.918 63.100 -0.309 0.000 0.822 48 P CB -0.155 31.555 31.700 0.017 0.000 0.784 49 Q N -0.638 119.085 119.800 -0.128 0.000 2.049 49 Q HA -0.096 4.187 4.340 -0.095 0.000 0.198 49 Q C 2.160 178.084 176.000 -0.126 0.000 0.971 49 Q CA 1.813 57.564 55.803 -0.087 0.000 0.833 49 Q CB -0.740 27.987 28.738 -0.018 0.000 0.896 49 Q HN 0.227 nan 8.270 nan 0.000 0.434 50 V N -1.989 117.844 119.914 -0.136 0.000 2.379 50 V HA -0.025 4.038 4.120 -0.095 0.000 0.245 50 V C 2.158 178.085 176.094 -0.278 0.000 1.044 50 V CA 1.519 63.734 62.300 -0.141 0.000 1.036 50 V CB -1.120 30.682 31.823 -0.034 0.000 0.664 50 V HN 0.248 nan 8.190 nan 0.000 0.453 51 A N 0.789 123.294 122.820 -0.526 0.000 1.969 51 A HA 0.145 4.408 4.320 -0.095 0.000 0.218 51 A C 2.434 179.808 177.584 -0.350 0.000 1.169 51 A CA 1.933 53.620 52.037 -0.584 0.000 0.635 51 A CB -0.957 17.347 19.000 -1.160 0.000 0.810 51 A HN 0.972 nan 8.150 nan 0.000 0.445 52 A N -0.249 122.397 122.820 -0.291 0.000 2.070 52 A HA -0.063 4.200 4.320 -0.095 0.000 0.220 52 A C 2.172 179.680 177.584 -0.127 0.000 1.159 52 A CA 2.142 54.074 52.037 -0.175 0.000 0.656 52 A CB -0.974 17.948 19.000 -0.131 0.000 0.800 52 A HN 0.798 nan 8.150 nan 0.000 0.453 53 T N -5.059 109.417 114.554 -0.129 0.000 3.122 53 T HA 0.426 4.719 4.350 -0.095 0.000 0.250 53 T C 1.205 175.849 174.700 -0.093 0.000 1.067 53 T CA 0.991 63.036 62.100 -0.092 0.000 0.966 53 T CB 0.103 68.927 68.868 -0.074 0.000 1.002 53 T HN 1.667 nan 8.240 nan 0.000 0.542 54 G N 0.871 109.598 108.800 -0.121 0.000 2.136 54 G HA2 -0.196 3.707 3.960 -0.095 0.000 0.242 54 G HA3 -0.196 3.707 3.960 -0.095 0.000 0.242 54 G C -0.273 174.560 174.900 -0.111 0.000 0.989 54 G CA 0.159 45.195 45.100 -0.107 0.000 0.682 54 G HN 0.782 nan 8.290 nan 0.000 0.522 55 D N -1.162 119.155 120.400 -0.139 0.000 2.650 55 D HA 0.772 5.355 4.640 -0.095 0.000 0.255 55 D C 0.889 177.065 176.300 -0.207 0.000 1.135 55 D CA 1.240 55.160 54.000 -0.133 0.000 1.099 55 D CB 1.246 41.992 40.800 -0.090 0.000 1.273 55 D HN 1.451 nan 8.370 nan 0.000 0.628 56 G N -0.543 108.123 108.800 -0.223 0.000 2.466 56 G HA2 0.021 3.924 3.960 -0.095 0.000 0.316 56 G HA3 0.021 3.924 3.960 -0.095 0.000 0.316 56 G C -2.678 171.911 174.900 -0.518 0.000 1.270 56 G CA -0.420 44.417 45.100 -0.438 0.000 0.982 56 G HN 0.565 nan 8.290 nan 0.000 0.506 57 P HA 0.332 nan 4.420 nan 0.000 0.276 57 P C -0.118 177.001 177.300 -0.301 0.000 1.252 57 P CA -0.161 62.532 63.100 -0.679 0.000 0.802 57 P CB 1.119 32.136 31.700 -1.137 0.000 1.035 58 D N 0.163 120.440 120.400 -0.206 0.000 2.162 58 D HA 0.063 4.646 4.640 -0.095 0.000 0.203 58 D C 0.678 176.923 176.300 -0.092 0.000 0.967 58 D CA 1.363 55.291 54.000 -0.120 0.000 0.840 58 D CB 0.343 41.077 40.800 -0.110 0.000 0.972 58 D HN 0.352 nan 8.370 nan 0.000 0.482 59 I N 0.840 121.350 120.570 -0.101 0.000 2.545 59 I HA 0.294 4.407 4.170 -0.095 0.000 0.292 59 I C -0.972 175.126 176.117 -0.032 0.000 1.040 59 I CA -0.988 60.276 61.300 -0.060 0.000 1.068 59 I CB 2.905 40.900 38.000 -0.009 0.000 1.251 59 I HN -0.238 nan 8.210 nan 0.000 0.424 60 I N 5.980 126.486 120.570 -0.107 0.000 2.436 60 I HA 0.482 4.595 4.170 -0.095 0.000 0.289 60 I C -1.553 174.604 176.117 0.066 0.000 1.010 60 I CA -0.162 61.097 61.300 -0.068 0.000 1.098 60 I CB 1.157 38.751 38.000 -0.677 0.000 1.266 60 I HN 0.213 nan 8.210 nan 0.000 0.434 61 F N 8.942 128.961 119.950 0.116 0.000 2.385 61 F HA 0.546 5.001 4.527 -0.121 0.000 0.360 61 F C -0.634 175.264 175.800 0.163 0.000 1.122 61 F CA -0.189 57.844 58.000 0.056 0.000 1.090 61 F CB 0.861 39.862 39.000 0.002 0.000 1.150 61 F HN 0.410 nan 8.300 nan 0.000 0.472 62 Y N 0.469 120.852 120.300 0.139 0.000 2.553 62 Y HA 0.795 5.301 4.550 -0.072 0.000 0.347 62 Y C -0.438 175.505 175.900 0.071 0.000 1.019 62 Y CA -1.784 56.406 58.100 0.150 0.000 1.032 62 Y CB 1.645 40.198 38.460 0.155 0.000 1.284 62 Y HN 0.459 nan 8.280 nan 0.000 0.466 63 A N 0.443 123.344 122.820 0.136 0.000 2.653 63 A HA 0.305 4.568 4.320 -0.095 0.000 0.248 63 A C 0.011 177.471 177.584 -0.206 0.000 1.211 63 A CA 0.043 52.051 52.037 -0.048 0.000 0.991 63 A CB -0.581 18.411 19.000 -0.013 0.000 1.252 63 A HN 1.017 nan 8.150 nan 0.000 0.593 64 H N -1.488 117.687 119.070 0.176 0.000 3.360 64 H HA 0.194 4.698 4.556 -0.087 0.000 0.262 64 H C -0.576 174.785 175.328 0.055 0.000 1.149 64 H CA -0.096 55.987 56.048 0.059 0.000 1.181 64 H CB 0.769 30.525 29.762 -0.010 0.000 1.564 64 H HN 0.310 nan 8.280 nan 0.000 0.565 65 D N 1.887 122.400 120.400 0.187 0.000 2.524 65 D HA 0.099 4.682 4.640 -0.095 0.000 0.222 65 D C 0.018 176.329 176.300 0.017 0.000 1.142 65 D CA -0.429 53.527 54.000 -0.073 0.000 0.973 65 D CB 0.270 40.666 40.800 -0.673 0.000 1.025 65 D HN 0.337 nan 8.370 nan 0.000 0.519 66 R N 2.897 123.466 120.500 0.115 0.000 2.983 66 R HA 0.230 4.513 4.340 -0.095 0.000 0.300 66 R C -0.382 176.029 176.300 0.185 0.000 1.367 66 R CA -0.547 55.642 56.100 0.149 0.000 1.564 66 R CB -0.492 29.905 30.300 0.162 0.000 1.314 66 R HN 0.342 nan 8.270 nan 0.000 0.622 67 F N -0.245 119.688 119.950 -0.029 0.000 2.856 67 F HA 0.385 4.855 4.527 -0.095 0.000 0.338 67 F C 1.003 176.783 175.800 -0.033 0.000 1.100 67 F CA 0.106 58.100 58.000 -0.010 0.000 1.150 67 F CB 0.859 39.854 39.000 -0.008 0.000 1.101 67 F HN 0.421 nan 8.300 nan 0.000 0.548 68 G N 0.813 109.293 108.800 -0.534 0.000 2.179 68 G HA2 -0.312 3.591 3.960 -0.095 0.000 0.260 68 G HA3 -0.312 3.591 3.960 -0.095 0.000 0.260 68 G C 1.323 175.409 174.900 -1.357 0.000 0.977 68 G CA 0.247 44.666 45.100 -1.135 0.000 0.641 68 G HN 1.024 nan 8.290 nan 0.000 0.533 69 G N -0.832 107.171 108.800 -1.327 0.000 2.813 69 G HA2 0.250 4.153 3.960 -0.095 0.000 0.209 69 G HA3 0.250 4.153 3.960 -0.095 0.000 0.209 69 G C 1.261 176.058 174.900 -0.173 0.000 1.150 69 G CA 1.260 45.888 45.100 -0.788 0.000 0.785 69 G HN 0.440 nan 8.290 nan 0.000 0.535 70 Y N 1.229 121.366 120.300 -0.272 0.000 2.220 70 Y HA 0.096 4.587 4.550 -0.099 0.000 0.291 70 Y C 2.941 178.715 175.900 -0.210 0.000 1.129 70 Y CA 0.038 58.041 58.100 -0.161 0.000 1.161 70 Y CB -0.963 37.412 38.460 -0.142 0.000 0.997 70 Y HN 0.247 nan 8.280 nan 0.000 0.522 71 A N -0.180 122.515 122.820 -0.208 0.000 1.969 71 A HA -0.219 4.044 4.320 -0.095 0.000 0.218 71 A C 2.279 179.662 177.584 -0.335 0.000 1.169 71 A CA 1.514 53.382 52.037 -0.283 0.000 0.635 71 A CB -0.766 17.965 19.000 -0.449 0.000 0.810 71 A HN 0.510 nan 8.150 nan 0.000 0.445 72 Q N -0.182 119.273 119.800 -0.574 0.000 2.135 72 Q HA -0.139 4.144 4.340 -0.095 0.000 0.204 72 Q C 1.532 177.489 176.000 -0.072 0.000 0.981 72 Q CA 1.797 57.431 55.803 -0.281 0.000 0.856 72 Q CB -0.129 28.370 28.738 -0.399 0.000 0.902 72 Q HN 0.538 nan 8.270 nan 0.000 0.425 73 S N -0.846 114.813 115.700 -0.068 0.000 2.593 73 S HA 0.168 4.581 4.470 -0.095 0.000 0.217 73 S C 0.716 175.306 174.600 -0.017 0.000 0.966 73 S CA 0.516 58.707 58.200 -0.016 0.000 0.914 73 S CB 0.449 63.648 63.200 -0.002 0.000 0.776 73 S HN 0.702 nan 8.310 nan 0.000 0.523 74 G N 1.612 110.404 108.800 -0.013 0.000 2.249 74 G HA2 -0.244 3.659 3.960 -0.095 0.000 0.273 74 G HA3 -0.244 3.659 3.960 -0.095 0.000 0.273 74 G C 0.484 175.381 174.900 -0.005 0.000 1.036 74 G CA 0.350 45.452 45.100 0.004 0.000 0.824 74 G HN 0.540 nan 8.290 nan 0.000 0.504 75 L N -1.399 119.823 121.223 -0.002 0.000 2.509 75 L HA 0.333 4.616 4.340 -0.095 0.000 0.222 75 L C 1.294 178.211 176.870 0.079 0.000 1.123 75 L CA 0.440 55.271 54.840 -0.015 0.000 0.856 75 L CB -0.065 41.948 42.059 -0.078 0.000 0.985 75 L HN 0.254 nan 8.230 nan 0.000 0.456 76 L N -0.061 121.215 121.223 0.088 0.000 2.346 76 L HA 0.610 4.893 4.340 -0.095 0.000 0.276 76 L C 0.193 177.104 176.870 0.069 0.000 1.006 76 L CA -0.641 54.261 54.840 0.103 0.000 0.817 76 L CB 1.766 43.903 42.059 0.129 0.000 1.272 76 L HN -0.125 nan 8.230 nan 0.000 0.421 77 A N 1.933 124.790 122.820 0.061 0.000 2.371 77 A HA 0.237 4.500 4.320 -0.095 0.000 0.257 77 A C 0.015 177.624 177.584 0.041 0.000 1.089 77 A CA -0.294 51.770 52.037 0.044 0.000 0.794 77 A CB 0.413 19.436 19.000 0.039 0.000 1.029 77 A HN 0.803 nan 8.150 nan 0.000 0.488 78 E N 1.851 122.069 120.200 0.029 0.000 2.344 78 E HA 0.322 4.615 4.350 -0.095 0.000 0.270 78 E C -0.025 176.573 176.600 -0.003 0.000 1.021 78 E CA -0.372 56.037 56.400 0.015 0.000 0.887 78 E CB 0.263 29.969 29.700 0.010 0.000 0.997 78 E HN 0.558 nan 8.360 nan 0.000 0.429 79 I N 1.650 122.195 120.570 -0.042 0.000 2.764 79 I HA 0.306 4.419 4.170 -0.095 0.000 0.294 79 I C 0.378 176.451 176.117 -0.073 0.000 1.045 79 I CA -0.592 60.665 61.300 -0.072 0.000 1.340 79 I CB 1.566 39.403 38.000 -0.273 0.000 1.436 79 I HN 0.497 nan 8.210 nan 0.000 0.567 80 T N 0.595 115.135 114.554 -0.023 0.000 3.393 80 T HA 0.425 4.718 4.350 -0.095 0.000 0.255 80 T C -2.224 172.474 174.700 -0.003 0.000 1.008 80 T CA -1.301 60.785 62.100 -0.023 0.000 1.053 80 T CB -0.482 68.386 68.868 0.000 0.000 1.120 80 T HN 0.591 nan 8.240 nan 0.000 0.538 81 P HA 0.233 nan 4.420 nan 0.000 0.271 81 P C -0.306 177.012 177.300 0.031 0.000 1.216 81 P CA -0.014 63.132 63.100 0.077 0.000 0.771 81 P CB 0.834 32.666 31.700 0.220 0.000 0.864 82 D N 1.909 122.356 120.400 0.080 0.000 2.398 82 D HA 0.055 4.638 4.640 -0.095 0.000 0.247 82 D C 1.165 177.495 176.300 0.049 0.000 1.227 82 D CA -0.450 53.578 54.000 0.045 0.000 0.980 82 D CB 0.506 41.338 40.800 0.054 0.000 1.106 82 D HN 0.045 nan 8.370 nan 0.000 0.493 83 K N 0.214 120.618 120.400 0.006 0.000 2.097 83 K HA -0.069 4.194 4.320 -0.095 0.000 0.206 83 K C 1.895 178.509 176.600 0.023 0.000 1.049 83 K CA 1.663 57.941 56.287 -0.015 0.000 0.933 83 K CB -0.869 31.616 32.500 -0.025 0.000 0.717 83 K HN 0.506 nan 8.250 nan 0.000 0.442 84 A N -0.340 122.514 122.820 0.057 0.000 1.940 84 A HA -0.138 4.125 4.320 -0.095 0.000 0.219 84 A C 2.180 179.824 177.584 0.101 0.000 1.176 84 A CA 1.551 53.627 52.037 0.065 0.000 0.631 84 A CB -0.806 18.239 19.000 0.074 0.000 0.814 84 A HN 0.446 nan 8.150 nan 0.000 0.446 85 F N 0.560 120.540 119.950 0.049 0.000 2.163 85 F HA -0.099 4.350 4.527 -0.130 0.000 0.297 85 F C 2.485 178.402 175.800 0.195 0.000 1.094 85 F CA 1.841 59.908 58.000 0.113 0.000 1.290 85 F CB -0.379 38.710 39.000 0.149 0.000 1.017 85 F HN 0.301 nan 8.300 nan 0.000 0.483 86 Q N -0.152 119.724 119.800 0.126 0.000 2.135 86 Q HA -0.231 4.052 4.340 -0.095 0.000 0.204 86 Q C 1.566 177.647 176.000 0.135 0.000 0.981 86 Q CA 1.661 57.502 55.803 0.063 0.000 0.856 86 Q CB -0.357 28.185 28.738 -0.328 0.000 0.902 86 Q HN 0.373 nan 8.270 nan 0.000 0.425 87 D N 0.546 120.949 120.400 0.005 0.000 2.309 87 D HA -0.096 4.487 4.640 -0.095 0.000 0.212 87 D C 1.165 177.410 176.300 -0.092 0.000 0.968 87 D CA 0.982 54.970 54.000 -0.019 0.000 0.882 87 D CB 0.055 40.838 40.800 -0.028 0.000 0.918 87 D HN 0.223 nan 8.370 nan 0.000 0.503 88 K N -0.425 119.863 120.400 -0.187 0.000 2.432 88 K HA 0.029 4.292 4.320 -0.095 0.000 0.196 88 K C 0.284 176.670 176.600 -0.357 0.000 1.038 88 K CA 0.283 56.394 56.287 -0.292 0.000 0.986 88 K CB 0.677 32.928 32.500 -0.415 0.000 0.782 88 K HN 0.027 nan 8.250 nan 0.000 0.485 89 L N 0.387 121.432 121.223 -0.297 0.000 2.330 89 L HA 0.316 4.599 4.340 -0.095 0.000 0.271 89 L C -0.027 176.626 176.870 -0.362 0.000 1.013 89 L CA -1.011 53.576 54.840 -0.422 0.000 0.816 89 L CB 0.296 41.971 42.059 -0.640 0.000 1.287 89 L HN -0.021 nan 8.230 nan 0.000 0.435 90 Y N 2.182 122.286 120.300 -0.328 0.000 2.620 90 Y HA 0.026 4.503 4.550 -0.122 0.000 0.330 90 Y C -1.142 174.577 175.900 -0.302 0.000 1.186 90 Y CA -0.738 57.187 58.100 -0.292 0.000 1.467 90 Y CB -0.118 38.064 38.460 -0.463 0.000 1.262 90 Y HN 0.483 nan 8.280 nan 0.000 0.550 91 P HA -0.266 nan 4.420 nan 0.000 0.216 91 P C 1.430 178.840 177.300 0.184 0.000 1.154 91 P CA 1.866 65.100 63.100 0.223 0.000 0.865 91 P CB -0.151 31.691 31.700 0.236 0.000 0.789 92 F N -0.274 119.767 119.950 0.152 0.000 2.269 92 F HA -0.120 4.376 4.527 -0.052 0.000 0.301 92 F C 1.883 177.725 175.800 0.069 0.000 1.082 92 F CA 1.546 59.607 58.000 0.101 0.000 1.360 92 F CB -2.358 36.680 39.000 0.063 0.000 1.041 92 F HN -0.088 nan 8.300 nan 0.000 0.512 93 T N -3.279 110.872 114.554 -0.671 0.000 2.867 93 T HA -0.200 4.093 4.350 -0.095 0.000 0.268 93 T C 1.592 176.148 174.700 -0.241 0.000 1.057 93 T CA 1.153 62.948 62.100 -0.509 0.000 1.136 93 T CB -1.216 67.217 68.868 -0.726 0.000 0.874 93 T HN 0.591 nan 8.240 nan 0.000 0.466 94 W N 1.951 123.194 121.300 -0.095 0.000 2.402 94 W HA 0.055 4.739 4.660 0.040 0.000 0.286 94 W C 2.125 178.652 176.519 0.013 0.000 1.221 94 W CA 0.204 57.527 57.345 -0.036 0.000 1.257 94 W CB -0.053 29.390 29.460 -0.028 0.000 1.120 94 W HN 0.220 nan 8.180 nan 0.000 0.551 95 D N 0.065 120.620 120.400 0.259 0.000 2.218 95 D HA -0.128 4.455 4.640 -0.095 0.000 0.204 95 D C 2.141 178.513 176.300 0.119 0.000 0.976 95 D CA 1.501 55.608 54.000 0.180 0.000 0.853 95 D CB -0.522 40.348 40.800 0.117 0.000 0.939 95 D HN 0.154 nan 8.370 nan 0.000 0.481 96 A N 0.632 123.525 122.820 0.122 0.000 2.066 96 A HA -0.051 4.212 4.320 -0.095 0.000 0.218 96 A C 1.932 179.593 177.584 0.128 0.000 1.157 96 A CA 0.947 53.055 52.037 0.119 0.000 0.670 96 A CB -0.085 18.977 19.000 0.103 0.000 0.804 96 A HN 0.217 nan 8.150 nan 0.000 0.453 97 V N -2.968 117.030 119.914 0.140 0.000 3.043 97 V HA 0.417 4.480 4.120 -0.095 0.000 0.357 97 V C 0.243 176.453 176.094 0.194 0.000 1.372 97 V CA -0.425 61.965 62.300 0.150 0.000 1.214 97 V CB -0.803 31.083 31.823 0.105 0.000 1.224 97 V HN 0.395 nan 8.190 nan 0.000 0.507 98 R N 0.666 121.294 120.500 0.213 0.000 2.393 98 R HA 0.527 4.810 4.340 -0.095 0.000 0.310 98 R C -1.908 174.553 176.300 0.268 0.000 0.968 98 R CA -0.749 55.477 56.100 0.209 0.000 0.867 98 R CB 1.665 32.083 30.300 0.195 0.000 1.124 98 R HN 0.444 nan 8.270 nan 0.000 0.450 99 Y N 5.012 125.368 120.300 0.094 0.000 2.338 99 Y HA 0.232 4.724 4.550 -0.098 0.000 0.333 99 Y C -0.353 175.577 175.900 0.051 0.000 0.968 99 Y CA -0.908 57.240 58.100 0.080 0.000 1.123 99 Y CB 1.182 39.667 38.460 0.041 0.000 1.165 99 Y HN 0.864 nan 8.280 nan 0.000 0.452 100 N N 4.276 122.686 118.700 -0.484 0.000 2.735 100 N HA -0.218 4.465 4.740 -0.095 0.000 0.248 100 N C 0.886 176.305 175.510 -0.152 0.000 1.083 100 N CA 1.682 54.514 53.050 -0.364 0.000 0.703 100 N CB -1.048 37.191 38.487 -0.413 0.000 1.005 100 N HN 1.392 nan 8.380 nan 0.000 0.550 101 G N -1.216 107.531 108.800 -0.088 0.000 2.179 101 G HA2 -0.329 3.574 3.960 -0.095 0.000 0.260 101 G HA3 -0.329 3.574 3.960 -0.095 0.000 0.260 101 G C -0.006 174.884 174.900 -0.017 0.000 0.977 101 G CA 0.922 45.987 45.100 -0.057 0.000 0.641 101 G HN 0.498 nan 8.290 nan 0.000 0.533 102 K N -0.144 120.265 120.400 0.016 0.000 2.221 102 K HA 0.645 4.908 4.320 -0.095 0.000 0.258 102 K C -0.321 176.315 176.600 0.061 0.000 0.944 102 K CA -1.101 55.202 56.287 0.026 0.000 0.823 102 K CB 1.729 34.248 32.500 0.032 0.000 1.113 102 K HN 0.014 nan 8.250 nan 0.000 0.431 103 L N 3.933 125.167 121.223 0.019 0.000 2.418 103 L HA 0.097 4.380 4.340 -0.095 0.000 0.274 103 L C 0.635 177.523 176.870 0.030 0.000 1.135 103 L CA 0.335 55.193 54.840 0.030 0.000 0.870 103 L CB 0.100 42.121 42.059 -0.063 0.000 1.154 103 L HN 0.628 nan 8.230 nan 0.000 0.462 104 I N 0.334 120.950 120.570 0.075 0.000 4.050 104 I HA 0.810 4.923 4.170 -0.095 0.000 0.327 104 I C 0.309 176.469 176.117 0.072 0.000 1.473 104 I CA -0.333 61.013 61.300 0.076 0.000 1.124 104 I CB -0.040 38.033 38.000 0.122 0.000 1.129 104 I HN 0.429 nan 8.210 nan 0.000 0.428 105 A N -0.332 122.499 122.820 0.018 0.000 2.567 105 A HA 0.721 4.984 4.320 -0.095 0.000 0.291 105 A C -2.096 175.441 177.584 -0.079 0.000 1.048 105 A CA -0.548 51.485 52.037 -0.007 0.000 0.661 105 A CB 0.449 19.464 19.000 0.025 0.000 1.288 105 A HN 0.092 nan 8.150 nan 0.000 0.424 106 Y N 0.500 120.793 120.300 -0.011 0.000 2.328 106 Y HA 0.503 4.973 4.550 -0.133 0.000 0.337 106 Y C -2.279 173.498 175.900 -0.204 0.000 1.008 106 Y CA -1.878 56.206 58.100 -0.027 0.000 1.129 106 Y CB 1.589 40.043 38.460 -0.010 0.000 1.185 106 Y HN 0.372 nan 8.280 nan 0.000 0.476 107 P HA 0.180 nan 4.420 nan 0.000 0.280 107 P C -0.451 176.729 177.300 -0.201 0.000 1.244 107 P CA 0.180 63.115 63.100 -0.274 0.000 0.784 107 P CB 1.261 32.683 31.700 -0.463 0.000 0.913 108 I N 1.821 122.291 120.570 -0.167 0.000 3.632 108 I HA 0.303 4.416 4.170 -0.095 0.000 0.246 108 I C 0.919 176.962 176.117 -0.123 0.000 1.125 108 I CA 0.509 61.751 61.300 -0.097 0.000 1.519 108 I CB -0.783 37.214 38.000 -0.006 0.000 1.555 108 I HN 0.229 nan 8.210 nan 0.000 0.452 109 A N 0.631 123.332 122.820 -0.199 0.000 2.337 109 A HA 0.807 5.069 4.320 -0.095 0.000 0.331 109 A C -0.953 176.321 177.584 -0.516 0.000 1.137 109 A CA -0.446 51.411 52.037 -0.300 0.000 0.807 109 A CB 1.187 20.009 19.000 -0.297 0.000 1.250 109 A HN -0.039 nan 8.150 nan 0.000 0.468 110 V N 1.594 121.225 119.914 -0.472 0.000 2.495 110 V HA 0.477 4.540 4.120 -0.095 0.000 0.298 110 V C -1.469 174.411 176.094 -0.355 0.000 1.031 110 V CA -0.341 61.756 62.300 -0.339 0.000 0.871 110 V CB 1.086 32.896 31.823 -0.022 0.000 0.988 110 V HN 0.736 nan 8.190 nan 0.000 0.432 111 Y N 2.462 122.871 120.300 0.182 0.000 2.409 111 Y HA 0.872 5.386 4.550 -0.060 0.000 0.343 111 Y C 0.261 176.305 175.900 0.240 0.000 0.973 111 Y CA -0.879 57.354 58.100 0.222 0.000 1.064 111 Y CB 2.185 40.835 38.460 0.316 0.000 1.207 111 Y HN 0.802 nan 8.280 nan 0.000 0.452 112 A N 2.656 125.683 122.820 0.346 0.000 2.594 112 A HA 0.667 4.930 4.320 -0.095 0.000 0.296 112 A C -1.647 176.018 177.584 0.135 0.000 1.061 112 A CA -0.842 51.337 52.037 0.237 0.000 0.689 112 A CB 0.998 20.072 19.000 0.122 0.000 1.280 112 A HN 0.725 nan 8.150 nan 0.000 0.406 113 L N 1.739 123.017 121.223 0.091 0.000 2.452 113 L HA 0.557 4.840 4.340 -0.095 0.000 0.267 113 L C 0.955 177.835 176.870 0.016 0.000 1.188 113 L CA 0.130 54.983 54.840 0.021 0.000 0.821 113 L CB 1.308 43.361 42.059 -0.010 0.000 1.102 113 L HN 0.960 nan 8.230 nan 0.000 0.470 114 S N 1.937 117.648 115.700 0.018 0.000 2.697 114 S HA 0.545 4.958 4.470 -0.095 0.000 0.289 114 S C -1.050 173.546 174.600 -0.006 0.000 1.149 114 S CA -0.947 57.269 58.200 0.027 0.000 0.850 114 S CB 1.736 64.995 63.200 0.099 0.000 1.151 114 S HN 0.424 nan 8.310 nan 0.000 0.491 115 L N 2.047 123.255 121.223 -0.026 0.000 2.265 115 L HA 0.565 4.848 4.340 -0.095 0.000 0.288 115 L C -1.183 175.708 176.870 0.035 0.000 1.058 115 L CA -0.620 54.184 54.840 -0.061 0.000 0.809 115 L CB 0.021 42.003 42.059 -0.128 0.000 1.179 115 L HN 0.765 nan 8.230 nan 0.000 0.429 116 I N 7.067 127.617 120.570 -0.033 0.000 2.354 116 I HA 0.322 4.435 4.170 -0.095 0.000 0.292 116 I C -0.835 175.293 176.117 0.019 0.000 0.989 116 I CA -0.745 60.515 61.300 -0.066 0.000 1.188 116 I CB 1.407 39.186 38.000 -0.369 0.000 1.342 116 I HN 0.565 nan 8.210 nan 0.000 0.457 117 Y N 4.344 124.693 120.300 0.082 0.000 2.545 117 Y HA 0.511 5.004 4.550 -0.096 0.000 0.348 117 Y C -0.750 175.402 175.900 0.420 0.000 1.002 117 Y CA -1.660 56.589 58.100 0.248 0.000 1.039 117 Y CB 0.824 39.342 38.460 0.097 0.000 1.271 117 Y HN 0.440 nan 8.280 nan 0.000 0.467 118 N N 2.595 121.524 118.700 0.381 0.000 2.406 118 N HA 0.134 4.817 4.740 -0.095 0.000 0.251 118 N C 0.124 175.681 175.510 0.079 0.000 1.069 118 N CA -0.077 53.027 53.050 0.089 0.000 0.947 118 N CB 1.053 39.495 38.487 -0.075 0.000 1.111 118 N HN 0.898 nan 8.380 nan 0.000 0.497 119 K N 1.830 122.200 120.400 -0.050 0.000 2.280 119 K HA -0.075 4.188 4.320 -0.095 0.000 0.202 119 K C 0.291 176.917 176.600 0.042 0.000 1.047 119 K CA 0.946 57.246 56.287 0.022 0.000 0.942 119 K CB 0.391 32.848 32.500 -0.072 0.000 0.739 119 K HN 0.526 nan 8.250 nan 0.000 0.457 120 D N 0.428 120.831 120.400 0.004 0.000 2.289 120 D HA -0.015 4.568 4.640 -0.095 0.000 0.207 120 D C 1.709 178.017 176.300 0.012 0.000 0.966 120 D CA 0.796 54.795 54.000 -0.001 0.000 0.868 120 D CB 0.303 41.087 40.800 -0.026 0.000 0.943 120 D HN 0.172 nan 8.370 nan 0.000 0.514 121 L N -0.542 120.698 121.223 0.027 0.000 2.357 121 L HA 0.151 4.434 4.340 -0.095 0.000 0.211 121 L C 0.414 177.320 176.870 0.061 0.000 1.075 121 L CA 0.214 55.074 54.840 0.034 0.000 0.830 121 L CB 0.676 42.751 42.059 0.026 0.000 0.996 121 L HN -0.076 nan 8.230 nan 0.000 0.467 122 L N 1.147 122.436 121.223 0.110 0.000 2.481 122 L HA 0.372 4.655 4.340 -0.095 0.000 0.255 122 L C -1.926 175.048 176.870 0.174 0.000 1.192 122 L CA -1.444 53.467 54.840 0.118 0.000 0.924 122 L CB 1.013 43.149 42.059 0.128 0.000 1.179 122 L HN -0.267 nan 8.230 nan 0.000 0.491 123 P HA -0.120 nan 4.420 nan 0.000 0.220 123 P C -0.119 177.227 177.300 0.077 0.000 1.148 123 P CA 0.854 64.027 63.100 0.121 0.000 0.803 123 P CB 0.262 31.996 31.700 0.056 0.000 0.782 124 N N 0.325 119.017 118.700 -0.015 0.000 2.623 124 N HA 0.207 4.890 4.740 -0.095 0.000 0.256 124 N C -2.693 172.698 175.510 -0.198 0.000 1.045 124 N CA -1.933 51.052 53.050 -0.108 0.000 0.863 124 N CB 1.581 40.027 38.487 -0.069 0.000 1.182 124 N HN -0.033 nan 8.380 nan 0.000 0.523 125 P HA 0.206 nan 4.420 nan 0.000 0.269 125 P C -2.673 174.458 177.300 -0.281 0.000 1.209 125 P CA -0.785 62.052 63.100 -0.437 0.000 0.776 125 P CB 0.032 31.216 31.700 -0.860 0.000 0.876 126 P HA 0.112 nan 4.420 nan 0.000 0.268 126 P C 0.195 177.375 177.300 -0.200 0.000 1.205 126 P CA 0.055 63.047 63.100 -0.179 0.000 0.771 126 P CB 0.996 32.598 31.700 -0.164 0.000 0.858 127 K N 0.482 120.793 120.400 -0.148 0.000 2.361 127 K HA 0.136 4.399 4.320 -0.095 0.000 0.194 127 K C 0.373 176.905 176.600 -0.113 0.000 1.032 127 K CA 0.549 56.756 56.287 -0.133 0.000 1.048 127 K CB 0.351 32.793 32.500 -0.097 0.000 0.842 127 K HN 0.465 nan 8.250 nan 0.000 0.526 128 T N -0.937 113.556 114.554 -0.103 0.000 2.893 128 T HA 0.156 4.449 4.350 -0.095 0.000 0.291 128 T C -0.240 174.443 174.700 -0.030 0.000 1.028 128 T CA -0.722 61.355 62.100 -0.039 0.000 0.995 128 T CB 1.311 70.175 68.868 -0.006 0.000 1.051 128 T HN 0.178 nan 8.240 nan 0.000 0.470 129 W N 0.948 122.221 121.300 -0.045 0.000 2.436 129 W HA 0.026 4.628 4.660 -0.097 0.000 0.284 129 W C 1.993 178.531 176.519 0.030 0.000 1.225 129 W CA 0.565 57.889 57.345 -0.037 0.000 1.271 129 W CB -0.022 29.318 29.460 -0.201 0.000 1.114 129 W HN 0.783 nan 8.180 nan 0.000 0.559 130 E N 0.265 120.573 120.200 0.180 0.000 2.265 130 E HA -0.230 4.063 4.350 -0.095 0.000 0.196 130 E C 1.803 178.535 176.600 0.220 0.000 0.996 130 E CA 1.616 58.145 56.400 0.215 0.000 0.832 130 E CB -0.346 29.407 29.700 0.089 0.000 0.756 130 E HN 0.506 nan 8.360 nan 0.000 0.491 131 E N 0.287 120.563 120.200 0.127 0.000 2.489 131 E HA -0.017 4.276 4.350 -0.095 0.000 0.193 131 E C 1.643 178.274 176.600 0.052 0.000 1.057 131 E CA 0.118 56.559 56.400 0.068 0.000 0.866 131 E CB -0.067 29.641 29.700 0.013 0.000 0.916 131 E HN 0.285 nan 8.360 nan 0.000 0.500 132 I N 1.565 122.197 120.570 0.102 0.000 2.286 132 I HA -0.134 3.979 4.170 -0.095 0.000 0.248 132 I C -0.559 175.513 176.117 -0.074 0.000 1.115 132 I CA 0.765 62.093 61.300 0.046 0.000 1.392 132 I CB -1.070 37.010 38.000 0.133 0.000 1.065 132 I HN 0.106 nan 8.210 nan 0.000 0.418 133 P HA -0.169 nan 4.420 nan 0.000 0.215 133 P C 1.555 178.676 177.300 -0.297 0.000 1.157 133 P CA 1.794 64.581 63.100 -0.522 0.000 0.868 133 P CB 0.012 31.559 31.700 -0.256 0.000 0.788 134 A N -0.767 122.001 122.820 -0.086 0.000 1.933 134 A HA -0.167 4.096 4.320 -0.095 0.000 0.218 134 A C 2.106 179.676 177.584 -0.023 0.000 1.175 134 A CA 1.343 53.367 52.037 -0.023 0.000 0.628 134 A CB -1.632 17.372 19.000 0.007 0.000 0.814 134 A HN 0.150 nan 8.150 nan 0.000 0.444 135 L N 0.283 121.485 121.223 -0.034 0.000 2.093 135 L HA -0.125 4.158 4.340 -0.095 0.000 0.208 135 L C 1.832 178.697 176.870 -0.008 0.000 1.085 135 L CA 2.696 57.526 54.840 -0.017 0.000 0.755 135 L CB -0.721 41.326 42.059 -0.020 0.000 0.904 135 L HN 0.473 nan 8.230 nan 0.000 0.435 136 D N -0.767 119.610 120.400 -0.038 0.000 2.117 136 D HA -0.202 4.381 4.640 -0.095 0.000 0.197 136 D C 2.096 178.438 176.300 0.069 0.000 0.987 136 D CA 1.367 55.379 54.000 0.020 0.000 0.829 136 D CB 0.075 40.883 40.800 0.013 0.000 0.961 136 D HN 0.327 nan 8.370 nan 0.000 0.460 137 K N 0.057 120.496 120.400 0.065 0.000 2.057 137 K HA -0.169 4.094 4.320 -0.095 0.000 0.207 137 K C 2.162 178.795 176.600 0.054 0.000 1.049 137 K CA 1.165 57.505 56.287 0.089 0.000 0.931 137 K CB -0.106 32.449 32.500 0.091 0.000 0.714 137 K HN 0.280 nan 8.250 nan 0.000 0.440 138 E N 1.065 121.286 120.200 0.036 0.000 2.072 138 E HA -0.147 4.146 4.350 -0.095 0.000 0.191 138 E C 1.971 178.588 176.600 0.029 0.000 0.985 138 E CA 0.751 57.167 56.400 0.027 0.000 0.801 138 E CB 0.082 29.793 29.700 0.018 0.000 0.750 138 E HN 0.204 nan 8.360 nan 0.000 0.452 139 L N 0.602 121.845 121.223 0.033 0.000 2.156 139 L HA -0.121 4.162 4.340 -0.095 0.000 0.208 139 L C 2.464 179.357 176.870 0.037 0.000 1.095 139 L CA 0.715 55.575 54.840 0.034 0.000 0.770 139 L CB -0.211 41.872 42.059 0.039 0.000 0.914 139 L HN -0.008 nan 8.230 nan 0.000 0.439 140 K N 0.317 120.745 120.400 0.047 0.000 2.283 140 K HA -0.046 4.217 4.320 -0.095 0.000 0.202 140 K C 2.016 178.636 176.600 0.033 0.000 1.048 140 K CA 1.145 57.459 56.287 0.046 0.000 0.948 140 K CB -0.210 32.327 32.500 0.061 0.000 0.742 140 K HN 0.257 nan 8.250 nan 0.000 0.458 141 A N 1.288 124.126 122.820 0.030 0.000 2.172 141 A HA -0.109 4.154 4.320 -0.095 0.000 0.216 141 A C 1.560 179.154 177.584 0.017 0.000 1.154 141 A CA 1.177 53.227 52.037 0.022 0.000 0.701 141 A CB -0.063 18.950 19.000 0.021 0.000 0.789 141 A HN 0.222 nan 8.150 nan 0.000 0.465 142 K N -1.801 118.610 120.400 0.018 0.000 2.374 142 K HA 0.309 4.572 4.320 -0.095 0.000 0.202 142 K C 0.857 177.464 176.600 0.012 0.000 1.040 142 K CA 0.387 56.682 56.287 0.013 0.000 1.085 142 K CB 0.481 32.988 32.500 0.012 0.000 0.873 142 K HN 0.525 nan 8.250 nan 0.000 0.539 143 G N 2.093 110.903 108.800 0.016 0.000 2.143 143 G HA2 -0.223 3.680 3.960 -0.095 0.000 0.249 143 G HA3 -0.223 3.680 3.960 -0.095 0.000 0.249 143 G C -0.138 174.773 174.900 0.018 0.000 0.981 143 G CA 0.172 45.281 45.100 0.015 0.000 0.665 143 G HN 0.071 nan 8.290 nan 0.000 0.528 144 K N 0.394 120.808 120.400 0.023 0.000 2.238 144 K HA 0.775 5.038 4.320 -0.095 0.000 0.239 144 K C 0.389 177.016 176.600 0.045 0.000 0.987 144 K CA 0.017 56.321 56.287 0.028 0.000 0.857 144 K CB 1.786 34.300 32.500 0.023 0.000 1.154 144 K HN 0.606 nan 8.250 nan 0.000 0.439 145 S N -1.293 114.441 115.700 0.057 0.000 2.607 145 S HA 0.595 5.008 4.470 -0.095 0.000 0.303 145 S C 0.715 175.367 174.600 0.087 0.000 1.086 145 S CA -0.394 57.852 58.200 0.078 0.000 0.995 145 S CB 1.848 65.099 63.200 0.085 0.000 1.084 145 S HN 0.558 nan 8.310 nan 0.000 0.507 146 A N 0.712 123.586 122.820 0.090 0.000 1.898 146 A HA 0.446 4.709 4.320 -0.095 0.000 0.214 146 A C 0.520 178.170 177.584 0.110 0.000 1.183 146 A CA 0.834 52.920 52.037 0.082 0.000 0.622 146 A CB -0.554 18.475 19.000 0.049 0.000 0.824 146 A HN 1.041 nan 8.150 nan 0.000 0.444 147 L N -1.117 120.191 121.223 0.140 0.000 2.493 147 L HA 0.700 4.983 4.340 -0.095 0.000 0.265 147 L C -1.335 175.677 176.870 0.237 0.000 0.954 147 L CA -0.173 54.779 54.840 0.187 0.000 0.844 147 L CB 1.813 43.984 42.059 0.187 0.000 1.302 147 L HN 0.269 nan 8.230 nan 0.000 0.405 148 M N 6.267 126.018 119.600 0.252 0.000 2.213 148 M HA 0.592 5.015 4.480 -0.095 0.000 0.286 148 M C -1.539 174.931 176.300 0.283 0.000 1.008 148 M CA -0.417 55.008 55.300 0.208 0.000 0.937 148 M CB 1.887 34.562 32.600 0.124 0.000 1.600 148 M HN 0.603 nan 8.290 nan 0.000 0.450 149 F N 0.480 120.452 119.950 0.037 0.000 2.686 149 F HA 0.591 5.061 4.527 -0.094 0.000 0.311 149 F C -0.759 175.019 175.800 -0.036 0.000 1.128 149 F CA -1.354 56.647 58.000 0.002 0.000 0.946 149 F CB 0.855 39.920 39.000 0.109 0.000 1.336 149 F HN 0.438 nan 8.300 nan 0.000 0.457 150 N N 1.783 120.409 118.700 -0.122 0.000 2.429 150 N HA 0.128 4.811 4.740 -0.095 0.000 0.271 150 N C 0.109 175.491 175.510 -0.212 0.000 1.272 150 N CA 0.155 53.034 53.050 -0.286 0.000 0.921 150 N CB 0.351 38.448 38.487 -0.651 0.000 1.128 150 N HN 0.794 nan 8.380 nan 0.000 0.481 151 L N 2.183 123.251 121.223 -0.258 0.000 2.640 151 L HA 0.117 4.400 4.340 -0.095 0.000 0.230 151 L C 1.454 178.308 176.870 -0.027 0.000 1.123 151 L CA -0.003 54.724 54.840 -0.189 0.000 0.900 151 L CB 0.056 41.955 42.059 -0.267 0.000 1.146 151 L HN 0.439 nan 8.230 nan 0.000 0.484 152 Q N 0.120 119.913 119.800 -0.011 0.000 2.331 152 Q HA 0.039 4.322 4.340 -0.095 0.000 0.203 152 Q C 0.358 176.411 176.000 0.089 0.000 0.944 152 Q CA 0.682 56.499 55.803 0.023 0.000 0.892 152 Q CB 0.244 28.980 28.738 -0.003 0.000 0.983 152 Q HN 0.241 nan 8.270 nan 0.000 0.482 153 E N 0.223 120.535 120.200 0.187 0.000 2.176 153 E HA 0.235 4.528 4.350 -0.095 0.000 0.267 153 E C -2.054 174.817 176.600 0.453 0.000 0.893 153 E CA -2.550 54.025 56.400 0.293 0.000 0.761 153 E CB 1.803 31.723 29.700 0.368 0.000 1.133 153 E HN -0.218 nan 8.360 nan 0.000 0.409 154 P HA -0.173 nan 4.420 nan 0.000 0.217 154 P C 0.742 178.479 177.300 0.728 0.000 1.148 154 P CA 0.916 64.338 63.100 0.537 0.000 0.828 154 P CB -0.014 31.995 31.700 0.515 0.000 0.783 155 Y N -0.663 119.990 120.300 0.588 0.000 2.207 155 Y HA -0.225 4.266 4.550 -0.099 0.000 0.287 155 Y C 1.797 177.928 175.900 0.384 0.000 1.156 155 Y CA 1.654 60.061 58.100 0.512 0.000 1.182 155 Y CB -0.857 37.671 38.460 0.113 0.000 0.979 155 Y HN -0.135 nan 8.280 nan 0.000 0.521 156 F N -0.846 119.412 119.950 0.513 0.000 2.416 156 F HA -0.052 4.420 4.527 -0.091 0.000 0.296 156 F C 2.488 178.572 175.800 0.473 0.000 1.099 156 F CA 1.416 59.694 58.000 0.463 0.000 1.427 156 F CB -0.667 38.683 39.000 0.583 0.000 1.079 156 F HN 0.097 nan 8.300 nan 0.000 0.536 157 T N -3.720 111.209 114.554 0.625 0.000 3.057 157 T HA -0.142 4.151 4.350 -0.095 0.000 0.254 157 T C 1.885 176.759 174.700 0.289 0.000 1.094 157 T CA -0.031 62.358 62.100 0.481 0.000 1.088 157 T CB -0.722 68.367 68.868 0.368 0.000 0.934 157 T HN 0.489 nan 8.240 nan 0.000 0.497 158 W N 2.851 124.231 121.300 0.133 0.000 2.321 158 W HA -0.078 4.524 4.660 -0.097 0.000 0.306 158 W C -1.651 174.791 176.519 -0.127 0.000 1.217 158 W CA 1.081 58.423 57.345 -0.005 0.000 1.257 158 W CB -1.068 28.373 29.460 -0.032 0.000 1.145 158 W HN 0.295 nan 8.180 nan 0.000 0.509 159 P HA -0.246 nan 4.420 nan 0.000 0.216 159 P C 1.745 178.892 177.300 -0.255 0.000 1.154 159 P CA 1.854 64.859 63.100 -0.158 0.000 0.865 159 P CB -0.463 31.234 31.700 -0.006 0.000 0.789 160 L N -1.549 119.488 121.223 -0.311 0.000 2.095 160 L HA -0.036 4.247 4.340 -0.095 0.000 0.204 160 L C 1.959 178.473 176.870 -0.593 0.000 1.080 160 L CA 1.721 56.198 54.840 -0.605 0.000 0.759 160 L CB -1.153 40.312 42.059 -0.990 0.000 0.914 160 L HN -0.196 nan 8.230 nan 0.000 0.439 161 I N 0.390 120.631 120.570 -0.549 0.000 2.394 161 I HA -0.142 3.971 4.170 -0.095 0.000 0.251 161 I C 2.485 178.175 176.117 -0.712 0.000 1.136 161 I CA 1.410 62.365 61.300 -0.576 0.000 1.425 161 I CB -1.107 36.581 38.000 -0.520 0.000 1.079 161 I HN 0.315 nan 8.210 nan 0.000 0.425 162 A N -0.077 122.170 122.820 -0.955 0.000 2.132 162 A HA 0.244 4.507 4.320 -0.095 0.000 0.213 162 A C 2.484 179.867 177.584 -0.335 0.000 1.154 162 A CA 0.910 52.488 52.037 -0.764 0.000 0.753 162 A CB -0.693 17.720 19.000 -0.978 0.000 0.826 162 A HN 0.324 nan 8.150 nan 0.000 0.469 163 A N 0.518 123.179 122.820 -0.264 0.000 1.884 163 A HA -0.268 3.995 4.320 -0.095 0.000 0.219 163 A C 1.735 179.307 177.584 -0.019 0.000 1.197 163 A CA 2.221 54.208 52.037 -0.084 0.000 0.637 163 A CB -0.578 18.427 19.000 0.009 0.000 0.827 163 A HN 0.449 nan 8.150 nan 0.000 0.450 164 D N -2.755 117.659 120.400 0.024 0.000 2.325 164 D HA 0.343 4.926 4.640 -0.095 0.000 0.225 164 D C 0.902 177.197 176.300 -0.009 0.000 1.096 164 D CA 1.104 55.108 54.000 0.007 0.000 0.844 164 D CB 0.045 40.863 40.800 0.031 0.000 0.925 164 D HN 0.507 nan 8.370 nan 0.000 0.513 165 G N -1.385 107.404 108.800 -0.018 0.000 2.935 165 G HA2 -0.038 3.865 3.960 -0.095 0.000 0.213 165 G HA3 -0.038 3.865 3.960 -0.095 0.000 0.213 165 G C 0.716 175.655 174.900 0.065 0.000 0.984 165 G CA -0.215 44.911 45.100 0.043 0.000 0.790 165 G HN 0.479 nan 8.290 nan 0.000 0.538 166 G N 0.182 108.922 108.800 -0.100 0.000 2.527 166 G HA2 0.676 4.579 3.960 -0.095 0.000 0.248 166 G HA3 0.676 4.579 3.960 -0.095 0.000 0.248 166 G C -0.358 174.577 174.900 0.057 0.000 1.231 166 G CA 0.453 45.442 45.100 -0.185 0.000 0.838 166 G HN 1.511 nan 8.290 nan 0.000 0.570 167 Y N -2.644 117.815 120.300 0.265 0.000 2.641 167 Y HA 0.662 5.155 4.550 -0.095 0.000 0.333 167 Y C 0.566 176.715 175.900 0.415 0.000 1.174 167 Y CA -0.782 57.583 58.100 0.442 0.000 1.057 167 Y CB 0.587 39.182 38.460 0.225 0.000 1.322 167 Y HN 0.723 nan 8.280 nan 0.000 0.457 168 A N 1.466 124.501 122.820 0.359 0.000 1.832 168 A HA 0.408 4.671 4.320 -0.095 0.000 0.214 168 A C -0.339 177.012 177.584 -0.388 0.000 1.242 168 A CA 1.176 53.014 52.037 -0.332 0.000 0.603 168 A CB -0.379 18.102 19.000 -0.865 0.000 0.902 168 A HN 0.580 nan 8.150 nan 0.000 0.455 169 F N -0.715 119.376 119.950 0.235 0.000 2.565 169 F HA 0.425 4.894 4.527 -0.096 0.000 0.313 169 F C 0.120 176.174 175.800 0.424 0.000 1.091 169 F CA -1.100 57.096 58.000 0.327 0.000 0.915 169 F CB 1.469 40.566 39.000 0.161 0.000 1.208 169 F HN -0.131 nan 8.300 nan 0.000 0.453 170 K N 1.619 122.321 120.400 0.503 0.000 2.401 170 K HA 0.052 4.315 4.320 -0.095 0.000 0.278 170 K C -1.207 175.604 176.600 0.350 0.000 1.018 170 K CA -0.016 56.409 56.287 0.231 0.000 0.981 170 K CB 0.608 33.182 32.500 0.124 0.000 0.933 170 K HN 0.634 nan 8.250 nan 0.000 0.477 171 Y N 2.104 122.433 120.300 0.048 0.000 2.356 171 Y HA 0.236 4.730 4.550 -0.093 0.000 0.334 171 Y C -0.539 175.292 175.900 -0.115 0.000 0.958 171 Y CA -0.916 57.104 58.100 -0.133 0.000 1.196 171 Y CB 1.030 39.361 38.460 -0.215 0.000 1.137 171 Y HN 0.538 nan 8.280 nan 0.000 0.485 172 E N 3.958 123.901 120.200 -0.429 0.000 2.275 172 E HA 0.369 4.662 4.350 -0.095 0.000 0.270 172 E C -0.842 175.494 176.600 -0.440 0.000 0.882 172 E CA -0.533 55.661 56.400 -0.343 0.000 0.758 172 E CB 0.717 30.325 29.700 -0.153 0.000 1.195 172 E HN 0.690 nan 8.360 nan 0.000 0.419 173 N N 3.258 121.737 118.700 -0.368 0.000 2.738 173 N HA -0.237 4.446 4.740 -0.095 0.000 0.249 173 N C 0.340 175.609 175.510 -0.402 0.000 1.047 173 N CA 0.265 53.135 53.050 -0.298 0.000 0.707 173 N CB -0.947 37.420 38.487 -0.199 0.000 0.937 173 N HN 0.898 nan 8.380 nan 0.000 0.545 174 G N -0.025 108.400 108.800 -0.626 0.000 2.296 174 G HA2 -0.375 3.528 3.960 -0.095 0.000 0.282 174 G HA3 -0.375 3.528 3.960 -0.095 0.000 0.282 174 G C -0.047 174.534 174.900 -0.532 0.000 1.014 174 G CA 1.370 46.137 45.100 -0.556 0.000 0.812 174 G HN 0.690 nan 8.290 nan 0.000 0.508 175 K N -1.032 118.902 120.400 -0.776 0.000 2.502 175 K HA 0.589 4.852 4.320 -0.095 0.000 0.257 175 K C -0.972 175.409 176.600 -0.365 0.000 0.938 175 K CA -1.069 54.983 56.287 -0.392 0.000 0.819 175 K CB 1.263 33.620 32.500 -0.239 0.000 1.333 175 K HN -0.017 nan 8.250 nan 0.000 0.434 176 Y N 1.135 121.457 120.300 0.037 0.000 2.308 176 Y HA 0.154 4.646 4.550 -0.098 0.000 0.329 176 Y C 0.043 175.962 175.900 0.031 0.000 1.111 176 Y CA -0.167 57.999 58.100 0.109 0.000 1.179 176 Y CB 1.201 39.698 38.460 0.062 0.000 1.201 176 Y HN 0.541 nan 8.280 nan 0.000 0.483 177 D N 3.906 124.469 120.400 0.272 0.000 2.443 177 D HA 0.137 4.720 4.640 -0.095 0.000 0.221 177 D C 0.782 177.265 176.300 0.304 0.000 1.097 177 D CA -0.375 53.746 54.000 0.201 0.000 0.865 177 D CB 0.294 41.187 40.800 0.156 0.000 1.034 177 D HN 0.572 nan 8.370 nan 0.000 0.511 178 I N 0.294 120.996 120.570 0.219 0.000 3.241 178 I HA -0.037 4.076 4.170 -0.095 0.000 0.280 178 I C 0.952 177.263 176.117 0.324 0.000 1.320 178 I CA 0.417 61.904 61.300 0.311 0.000 1.413 178 I CB -0.073 37.994 38.000 0.111 0.000 1.060 178 I HN 0.094 nan 8.210 nan 0.000 0.500 179 K N 0.561 121.104 120.400 0.239 0.000 2.356 179 K HA 0.076 4.339 4.320 -0.095 0.000 0.195 179 K C 0.076 176.793 176.600 0.195 0.000 1.037 179 K CA 0.212 56.609 56.287 0.183 0.000 1.014 179 K CB 0.141 32.718 32.500 0.128 0.000 0.815 179 K HN 0.209 nan 8.250 nan 0.000 0.507 180 D N 1.506 122.061 120.400 0.258 0.000 2.462 180 D HA 0.148 4.731 4.640 -0.095 0.000 0.249 180 D C -1.334 175.174 176.300 0.345 0.000 1.117 180 D CA -0.384 53.781 54.000 0.275 0.000 0.900 180 D CB 0.863 41.824 40.800 0.269 0.000 1.039 180 D HN -0.276 nan 8.370 nan 0.000 0.516 181 V N 2.184 122.203 119.914 0.175 0.000 2.483 181 V HA 0.659 4.722 4.120 -0.095 0.000 0.295 181 V C 1.225 177.182 176.094 -0.229 0.000 1.035 181 V CA -0.759 61.522 62.300 -0.033 0.000 0.896 181 V CB 1.998 33.745 31.823 -0.126 0.000 0.986 181 V HN 0.603 nan 8.190 nan 0.000 0.447 182 G N 2.132 110.529 108.800 -0.672 0.000 4.486 182 G HA2 0.344 4.247 3.960 -0.095 0.000 0.306 182 G HA3 0.344 4.247 3.960 -0.095 0.000 0.306 182 G C 0.700 175.354 174.900 -0.409 0.000 1.331 182 G CA 0.439 44.871 45.100 -1.114 0.000 1.113 182 G HN 0.783 nan 8.290 nan 0.000 0.594 183 V N -2.299 117.524 119.914 -0.153 0.000 3.174 183 V HA 0.135 4.198 4.120 -0.095 0.000 0.254 183 V C 1.208 177.279 176.094 -0.039 0.000 1.120 183 V CA 1.246 63.549 62.300 0.006 0.000 1.114 183 V CB 0.505 32.346 31.823 0.030 0.000 0.756 183 V HN 0.311 nan 8.190 nan 0.000 0.467 184 D N 1.101 121.461 120.400 -0.067 0.000 2.538 184 D HA 0.100 4.683 4.640 -0.095 0.000 0.231 184 D C 0.320 176.592 176.300 -0.047 0.000 1.229 184 D CA -0.301 53.671 54.000 -0.045 0.000 0.828 184 D CB -0.788 39.995 40.800 -0.028 0.000 1.035 184 D HN 0.664 nan 8.370 nan 0.000 0.495 185 N N 0.069 118.725 118.700 -0.074 0.000 2.364 185 N HA 0.321 5.004 4.740 -0.095 0.000 0.264 185 N C 1.405 176.896 175.510 -0.031 0.000 1.263 185 N CA -0.014 53.007 53.050 -0.048 0.000 0.959 185 N CB 0.425 38.879 38.487 -0.056 0.000 1.204 185 N HN -0.095 nan 8.380 nan 0.000 0.550 186 A N -0.446 122.368 122.820 -0.010 0.000 1.948 186 A HA -0.058 4.205 4.320 -0.095 0.000 0.220 186 A C 2.031 179.614 177.584 -0.002 0.000 1.177 186 A CA 2.074 54.109 52.037 -0.002 0.000 0.636 186 A CB -1.748 17.254 19.000 0.004 0.000 0.815 186 A HN 0.816 nan 8.150 nan 0.000 0.449 187 G N -0.751 108.043 108.800 -0.010 0.000 2.404 187 G HA2 0.039 3.942 3.960 -0.095 0.000 0.215 187 G HA3 0.039 3.942 3.960 -0.095 0.000 0.215 187 G C 1.775 176.648 174.900 -0.045 0.000 1.174 187 G CA 1.405 46.498 45.100 -0.011 0.000 0.780 187 G HN 0.814 nan 8.290 nan 0.000 0.537 188 A N 0.888 123.651 122.820 -0.096 0.000 1.902 188 A HA -0.015 4.247 4.320 -0.095 0.000 0.217 188 A C 2.305 179.837 177.584 -0.087 0.000 1.181 188 A CA 1.995 53.946 52.037 -0.144 0.000 0.623 188 A CB -0.362 18.560 19.000 -0.131 0.000 0.818 188 A HN 0.381 nan 8.150 nan 0.000 0.443 189 K N -0.321 120.054 120.400 -0.042 0.000 2.097 189 K HA -0.047 4.216 4.320 -0.095 0.000 0.206 189 K C 2.304 178.912 176.600 0.013 0.000 1.049 189 K CA 1.070 57.347 56.287 -0.016 0.000 0.933 189 K CB -0.318 32.180 32.500 -0.003 0.000 0.717 189 K HN 0.447 nan 8.250 nan 0.000 0.442 190 A N 1.254 124.106 122.820 0.053 0.000 1.902 190 A HA -0.089 4.174 4.320 -0.095 0.000 0.217 190 A C 2.426 180.101 177.584 0.152 0.000 1.181 190 A CA 1.925 54.060 52.037 0.164 0.000 0.623 190 A CB -1.173 17.959 19.000 0.220 0.000 0.818 190 A HN 0.422 nan 8.150 nan 0.000 0.443 191 G N -0.364 108.421 108.800 -0.025 0.000 2.404 191 G HA2 -0.115 3.788 3.960 -0.095 0.000 0.215 191 G HA3 -0.115 3.788 3.960 -0.095 0.000 0.215 191 G C 1.470 176.185 174.900 -0.310 0.000 1.174 191 G CA 1.171 46.014 45.100 -0.429 0.000 0.780 191 G HN 0.465 nan 8.290 nan 0.000 0.537 192 L N 0.954 122.078 121.223 -0.166 0.000 2.141 192 L HA 0.062 4.345 4.340 -0.095 0.000 0.209 192 L C 2.823 179.655 176.870 -0.063 0.000 1.094 192 L CA 2.243 57.019 54.840 -0.106 0.000 0.763 192 L CB -0.895 41.127 42.059 -0.062 0.000 0.908 192 L HN 0.159 nan 8.230 nan 0.000 0.437 193 T N -0.798 113.743 114.554 -0.021 0.000 2.788 193 T HA -0.203 4.090 4.350 -0.095 0.000 0.268 193 T C 1.612 176.324 174.700 0.021 0.000 1.044 193 T CA 1.769 63.878 62.100 0.014 0.000 1.139 193 T CB -0.460 68.443 68.868 0.059 0.000 0.867 193 T HN 0.375 nan 8.240 nan 0.000 0.454 194 F N 1.343 121.219 119.950 -0.124 0.000 2.146 194 F HA 0.014 4.484 4.527 -0.095 0.000 0.298 194 F C 1.915 177.632 175.800 -0.139 0.000 1.096 194 F CA 0.626 58.546 58.000 -0.133 0.000 1.275 194 F CB -0.386 38.411 39.000 -0.339 0.000 1.008 194 F HN 0.033 nan 8.300 nan 0.000 0.480 195 L N -0.190 120.963 121.223 -0.118 0.000 2.017 195 L HA -0.146 4.137 4.340 -0.095 0.000 0.208 195 L C 2.202 179.002 176.870 -0.117 0.000 1.073 195 L CA 1.636 56.407 54.840 -0.116 0.000 0.745 195 L CB -0.943 41.066 42.059 -0.083 0.000 0.894 195 L HN 0.030 nan 8.230 nan 0.000 0.432 196 V N -0.170 119.686 119.914 -0.096 0.000 2.490 196 V HA -0.260 3.803 4.120 -0.095 0.000 0.250 196 V C 2.186 178.221 176.094 -0.099 0.000 1.061 196 V CA 1.828 64.081 62.300 -0.077 0.000 1.064 196 V CB -0.812 30.981 31.823 -0.051 0.000 0.670 196 V HN 0.464 nan 8.190 nan 0.000 0.461 197 D N -0.012 120.302 120.400 -0.144 0.000 2.178 197 D HA -0.089 4.494 4.640 -0.095 0.000 0.202 197 D C 2.134 178.335 176.300 -0.164 0.000 0.974 197 D CA 0.991 54.898 54.000 -0.155 0.000 0.841 197 D CB -0.101 40.588 40.800 -0.185 0.000 0.953 197 D HN 0.346 nan 8.370 nan 0.000 0.478 198 L N 0.097 121.189 121.223 -0.220 0.000 2.083 198 L HA -0.171 4.112 4.340 -0.095 0.000 0.209 198 L C 2.121 178.974 176.870 -0.029 0.000 1.083 198 L CA 0.518 55.314 54.840 -0.074 0.000 0.752 198 L CB -0.140 41.884 42.059 -0.057 0.000 0.899 198 L HN 0.009 nan 8.230 nan 0.000 0.433 199 I N 0.044 120.577 120.570 -0.063 0.000 2.233 199 I HA -0.248 3.865 4.170 -0.095 0.000 0.243 199 I C 2.513 178.581 176.117 -0.081 0.000 1.093 199 I CA 1.384 62.648 61.300 -0.061 0.000 1.380 199 I CB -0.543 37.422 38.000 -0.058 0.000 1.067 199 I HN 0.241 nan 8.210 nan 0.000 0.413 200 K N 0.257 120.608 120.400 -0.082 0.000 2.211 200 K HA -0.088 4.175 4.320 -0.095 0.000 0.203 200 K C 1.221 177.754 176.600 -0.112 0.000 1.050 200 K CA 1.810 58.049 56.287 -0.081 0.000 0.945 200 K CB -0.690 31.772 32.500 -0.063 0.000 0.732 200 K HN 0.396 nan 8.250 nan 0.000 0.451 201 N N 0.589 119.193 118.700 -0.159 0.000 2.322 201 N HA 0.046 4.729 4.740 -0.095 0.000 0.194 201 N C -0.615 174.613 175.510 -0.471 0.000 1.126 201 N CA -0.224 52.659 53.050 -0.278 0.000 0.845 201 N CB 0.369 38.703 38.487 -0.255 0.000 0.976 201 N HN 0.052 nan 8.380 nan 0.000 0.475 202 K N -0.873 119.354 120.400 -0.288 0.000 3.341 202 K HA -0.229 4.034 4.320 -0.095 0.000 0.305 202 K C -0.183 176.302 176.600 -0.192 0.000 1.270 202 K CA 0.905 57.062 56.287 -0.215 0.000 0.897 202 K CB -2.486 29.908 32.500 -0.178 0.000 1.264 202 K HN 0.622 nan 8.250 nan 0.000 0.468 203 H N -1.098 117.967 119.070 -0.008 0.000 2.512 203 H HA 0.283 4.782 4.556 -0.095 0.000 0.279 203 H C 0.911 176.256 175.328 0.029 0.000 0.999 203 H CA 0.712 56.769 56.048 0.016 0.000 1.283 203 H CB 0.318 30.091 29.762 0.019 0.000 1.421 203 H HN 0.119 nan 8.280 nan 0.000 0.554 204 M N -0.145 119.511 119.600 0.094 0.000 2.569 204 M HA 0.234 4.657 4.480 -0.095 0.000 0.279 204 M C -1.243 175.051 176.300 -0.010 0.000 1.253 204 M CA -0.510 54.819 55.300 0.048 0.000 0.867 204 M CB 3.004 35.633 32.600 0.049 0.000 1.727 204 M HN 0.069 nan 8.290 nan 0.000 0.467 205 N N -0.066 118.616 118.700 -0.030 0.000 2.400 205 N HA 0.477 5.160 4.740 -0.095 0.000 0.288 205 N C 0.400 175.872 175.510 -0.065 0.000 1.024 205 N CA -0.322 52.702 53.050 -0.042 0.000 0.894 205 N CB 1.996 40.464 38.487 -0.032 0.000 1.173 205 N HN 0.768 nan 8.380 nan 0.000 0.487 206 A N 1.562 124.348 122.820 -0.058 0.000 2.019 206 A HA -0.190 4.073 4.320 -0.095 0.000 0.219 206 A C 1.484 179.031 177.584 -0.061 0.000 1.164 206 A CA 1.369 53.369 52.037 -0.062 0.000 0.644 206 A CB -0.266 18.706 19.000 -0.046 0.000 0.805 206 A HN 0.865 nan 8.150 nan 0.000 0.449 207 D N -0.995 119.374 120.400 -0.051 0.000 2.340 207 D HA -0.017 4.566 4.640 -0.095 0.000 0.220 207 D C -0.138 176.130 176.300 -0.053 0.000 1.039 207 D CA 0.357 54.330 54.000 -0.044 0.000 0.866 207 D CB -0.709 40.073 40.800 -0.031 0.000 0.913 207 D HN 0.178 nan 8.370 nan 0.000 0.523 208 T N 2.420 116.929 114.554 -0.074 0.000 2.867 208 T HA 0.199 4.492 4.350 -0.095 0.000 0.297 208 T C 0.003 174.643 174.700 -0.100 0.000 0.989 208 T CA 0.060 62.109 62.100 -0.085 0.000 1.159 208 T CB 0.950 69.750 68.868 -0.112 0.000 0.928 208 T HN 0.388 nan 8.240 nan 0.000 0.538 209 D N 1.235 121.593 120.400 -0.070 0.000 2.689 209 D HA 0.193 4.776 4.640 -0.095 0.000 0.255 209 D C 0.988 177.255 176.300 -0.056 0.000 1.113 209 D CA -0.985 52.979 54.000 -0.059 0.000 1.115 209 D CB 0.093 40.882 40.800 -0.017 0.000 1.334 209 D HN 0.347 nan 8.370 nan 0.000 0.621 210 Y N 0.436 120.639 120.300 -0.162 0.000 2.070 210 Y HA -0.230 4.262 4.550 -0.097 0.000 0.280 210 Y C 2.444 178.312 175.900 -0.054 0.000 1.148 210 Y CA 2.669 60.676 58.100 -0.155 0.000 1.125 210 Y CB -0.293 38.082 38.460 -0.142 0.000 0.975 210 Y HN 0.315 nan 8.280 nan 0.000 0.492 211 S N 0.292 116.115 115.700 0.205 0.000 2.382 211 S HA -0.161 4.252 4.470 -0.095 0.000 0.228 211 S C 1.935 176.558 174.600 0.038 0.000 1.027 211 S CA 1.294 59.576 58.200 0.138 0.000 0.991 211 S CB -0.336 62.937 63.200 0.121 0.000 0.823 211 S HN 0.388 nan 8.310 nan 0.000 0.469 212 I N 1.847 122.425 120.570 0.013 0.000 2.179 212 I HA -0.157 3.956 4.170 -0.095 0.000 0.242 212 I C 2.729 178.842 176.117 -0.007 0.000 1.088 212 I CA 1.343 62.643 61.300 0.001 0.000 1.357 212 I CB -1.544 36.450 38.000 -0.010 0.000 1.051 212 I HN 0.250 nan 8.210 nan 0.000 0.409 213 A N 0.313 123.107 122.820 -0.042 0.000 1.902 213 A HA -0.246 4.017 4.320 -0.095 0.000 0.217 213 A C 2.350 179.924 177.584 -0.017 0.000 1.181 213 A CA 1.802 53.821 52.037 -0.030 0.000 0.623 213 A CB -0.668 18.290 19.000 -0.070 0.000 0.818 213 A HN 0.515 nan 8.150 nan 0.000 0.443 214 E N -0.078 120.064 120.200 -0.096 0.000 2.077 214 E HA -0.134 4.159 4.350 -0.095 0.000 0.193 214 E C 2.109 178.742 176.600 0.056 0.000 0.989 214 E CA 1.127 57.498 56.400 -0.049 0.000 0.800 214 E CB -0.271 29.374 29.700 -0.092 0.000 0.746 214 E HN 0.526 nan 8.360 nan 0.000 0.452 215 A N 1.148 123.993 122.820 0.042 0.000 1.902 215 A HA -0.077 4.186 4.320 -0.095 0.000 0.217 215 A C 2.407 180.019 177.584 0.047 0.000 1.181 215 A CA 1.754 53.819 52.037 0.045 0.000 0.623 215 A CB -0.799 18.221 19.000 0.033 0.000 0.818 215 A HN 0.426 nan 8.150 nan 0.000 0.443 216 A N -1.275 121.579 122.820 0.057 0.000 1.902 216 A HA -0.073 4.190 4.320 -0.095 0.000 0.217 216 A C 2.060 179.689 177.584 0.076 0.000 1.181 216 A CA 1.670 53.743 52.037 0.059 0.000 0.623 216 A CB -0.703 18.338 19.000 0.070 0.000 0.818 216 A HN 0.637 nan 8.150 nan 0.000 0.443 217 F N 1.002 120.942 119.950 -0.017 0.000 2.146 217 F HA -0.106 4.365 4.527 -0.093 0.000 0.298 217 F C 1.954 177.739 175.800 -0.026 0.000 1.096 217 F CA 1.837 59.825 58.000 -0.020 0.000 1.275 217 F CB -0.442 38.536 39.000 -0.037 0.000 1.008 217 F HN 0.300 nan 8.300 nan 0.000 0.480 218 N N -0.257 118.468 118.700 0.041 0.000 2.381 218 N HA -0.134 4.549 4.740 -0.095 0.000 0.182 218 N C 1.147 176.606 175.510 -0.085 0.000 1.025 218 N CA 0.674 53.706 53.050 -0.031 0.000 0.888 218 N CB -0.037 38.474 38.487 0.040 0.000 0.965 218 N HN 0.313 nan 8.380 nan 0.000 0.438 219 K N -0.247 120.108 120.400 -0.074 0.000 2.374 219 K HA 0.131 4.394 4.320 -0.095 0.000 0.196 219 K C 0.706 177.247 176.600 -0.099 0.000 1.023 219 K CA 0.208 56.456 56.287 -0.066 0.000 1.103 219 K CB 0.895 33.377 32.500 -0.030 0.000 0.848 219 K HN 0.142 nan 8.250 nan 0.000 0.528 220 G N 2.279 110.974 108.800 -0.175 0.000 2.147 220 G HA2 -0.283 3.620 3.960 -0.095 0.000 0.244 220 G HA3 -0.283 3.620 3.960 -0.095 0.000 0.244 220 G C 0.385 175.222 174.900 -0.105 0.000 1.005 220 G CA 0.410 45.397 45.100 -0.188 0.000 0.713 220 G HN 0.454 nan 8.290 nan 0.000 0.515 221 E N -1.001 119.159 120.200 -0.068 0.000 2.318 221 E HA 0.118 4.411 4.350 -0.095 0.000 0.193 221 E C 1.097 177.705 176.600 0.013 0.000 0.998 221 E CA 0.959 57.349 56.400 -0.017 0.000 0.859 221 E CB 0.468 30.169 29.700 0.001 0.000 0.812 221 E HN 0.346 nan 8.360 nan 0.000 0.492 222 T N -1.204 113.368 114.554 0.030 0.000 2.876 222 T HA 0.475 4.768 4.350 -0.095 0.000 0.289 222 T C 0.328 175.107 174.700 0.131 0.000 1.014 222 T CA -0.242 61.919 62.100 0.102 0.000 0.986 222 T CB 1.719 70.686 68.868 0.165 0.000 1.021 222 T HN -0.009 nan 8.240 nan 0.000 0.458 223 A N 4.355 127.265 122.820 0.149 0.000 2.067 223 A HA 0.421 4.684 4.320 -0.095 0.000 0.217 223 A C 0.779 178.578 177.584 0.358 0.000 1.156 223 A CA 0.755 52.903 52.037 0.185 0.000 0.683 223 A CB -0.212 18.865 19.000 0.128 0.000 0.808 223 A HN 0.752 nan 8.150 nan 0.000 0.455 224 M N -2.403 117.396 119.600 0.332 0.000 2.569 224 M HA 0.473 4.896 4.480 -0.095 0.000 0.279 224 M C -0.674 175.703 176.300 0.128 0.000 1.253 224 M CA -0.274 55.174 55.300 0.247 0.000 0.867 224 M CB 2.480 35.138 32.600 0.097 0.000 1.727 224 M HN 0.044 nan 8.290 nan 0.000 0.467 225 T N 0.774 115.262 114.554 -0.110 0.000 2.787 225 T HA 0.791 5.084 4.350 -0.095 0.000 0.297 225 T C -2.037 172.582 174.700 -0.136 0.000 1.221 225 T CA -0.543 61.494 62.100 -0.105 0.000 1.006 225 T CB 1.532 70.249 68.868 -0.252 0.000 1.328 225 T HN 0.586 nan 8.240 nan 0.000 0.509 226 I N 3.384 123.937 120.570 -0.027 0.000 2.447 226 I HA 0.553 4.666 4.170 -0.095 0.000 0.287 226 I C -0.312 175.914 176.117 0.181 0.000 1.023 226 I CA -0.731 60.562 61.300 -0.012 0.000 1.083 226 I CB 1.735 39.638 38.000 -0.162 0.000 1.245 226 I HN 0.497 nan 8.210 nan 0.000 0.434 227 N N 2.885 121.647 118.700 0.104 0.000 3.179 227 N HA 0.538 5.221 4.740 -0.095 0.000 0.250 227 N C -0.897 174.505 175.510 -0.180 0.000 1.507 227 N CA -0.351 52.789 53.050 0.151 0.000 0.883 227 N CB 2.402 40.921 38.487 0.053 0.000 1.435 227 N HN 0.644 nan 8.380 nan 0.000 0.532 228 G N -0.017 108.308 108.800 -0.791 0.000 2.552 228 G HA2 0.468 4.371 3.960 -0.095 0.000 0.318 228 G HA3 0.468 4.371 3.960 -0.095 0.000 0.318 228 G C -1.909 171.993 174.900 -1.663 0.000 1.240 228 G CA -1.105 43.069 45.100 -1.542 0.000 1.002 228 G HN 0.336 nan 8.290 nan 0.000 0.493 229 P HA -0.118 nan 4.420 nan 0.000 0.217 229 P C 1.337 177.905 177.300 -1.220 0.000 1.148 229 P CA 1.607 63.542 63.100 -1.942 0.000 0.828 229 P CB -0.003 31.046 31.700 -1.086 0.000 0.783 230 W N -0.360 120.689 121.300 -0.417 0.000 2.421 230 W HA 0.092 4.690 4.660 -0.104 0.000 0.270 230 W C 1.770 178.227 176.519 -0.103 0.000 1.233 230 W CA 0.907 58.128 57.345 -0.207 0.000 1.226 230 W CB -1.790 27.583 29.460 -0.144 0.000 1.121 230 W HN -0.130 nan 8.180 nan 0.000 0.579 231 A N -0.258 122.337 122.820 -0.375 0.000 2.132 231 A HA 0.093 4.356 4.320 -0.095 0.000 0.213 231 A C 1.553 179.181 177.584 0.073 0.000 1.154 231 A CA 0.602 52.632 52.037 -0.011 0.000 0.753 231 A CB -1.107 17.873 19.000 -0.033 0.000 0.826 231 A HN 0.349 nan 8.150 nan 0.000 0.469 232 W N 0.300 121.552 121.300 -0.081 0.000 2.338 232 W HA -0.144 4.458 4.660 -0.097 0.000 0.304 232 W C 2.671 179.196 176.519 0.010 0.000 1.212 232 W CA 0.913 58.224 57.345 -0.055 0.000 1.264 232 W CB -1.541 27.951 29.460 0.052 0.000 1.142 232 W HN 0.406 nan 8.180 nan 0.000 0.512 233 S N 0.188 116.050 115.700 0.270 0.000 2.440 233 S HA -0.209 4.204 4.470 -0.095 0.000 0.238 233 S C 1.534 176.219 174.600 0.142 0.000 1.010 233 S CA 1.671 59.986 58.200 0.192 0.000 0.972 233 S CB -0.371 62.919 63.200 0.150 0.000 0.774 233 S HN 0.231 nan 8.310 nan 0.000 0.501 234 N N 0.368 119.147 118.700 0.131 0.000 2.280 234 N HA 0.196 4.879 4.740 -0.095 0.000 0.192 234 N C -0.450 175.110 175.510 0.082 0.000 1.109 234 N CA -0.093 53.021 53.050 0.107 0.000 0.855 234 N CB 0.070 38.632 38.487 0.126 0.000 0.974 234 N HN 0.258 nan 8.380 nan 0.000 0.482 235 I N 1.122 121.724 120.570 0.053 0.000 2.496 235 I HA 0.013 4.126 4.170 -0.095 0.000 0.285 235 I C 0.359 176.507 176.117 0.051 0.000 1.080 235 I CA -0.212 61.092 61.300 0.005 0.000 1.404 235 I CB 0.420 38.269 38.000 -0.251 0.000 1.403 235 I HN 0.065 nan 8.210 nan 0.000 0.539 236 D N 5.448 125.876 120.400 0.048 0.000 2.416 236 D HA 0.002 4.585 4.640 -0.095 0.000 0.240 236 D C 1.400 177.732 176.300 0.053 0.000 1.250 236 D CA -0.006 54.020 54.000 0.043 0.000 0.967 236 D CB 0.573 41.383 40.800 0.018 0.000 1.059 236 D HN 0.638 nan 8.370 nan 0.000 0.512 237 T N -0.823 113.785 114.554 0.090 0.000 3.113 237 T HA -0.148 4.145 4.350 -0.095 0.000 0.263 237 T C 1.778 176.505 174.700 0.045 0.000 1.143 237 T CA 0.871 63.032 62.100 0.102 0.000 1.090 237 T CB -0.148 68.795 68.868 0.125 0.000 0.922 237 T HN 0.241 nan 8.240 nan 0.000 0.521 238 S N 1.042 116.759 115.700 0.030 0.000 2.489 238 S HA 0.113 4.526 4.470 -0.095 0.000 0.228 238 S C 1.786 176.384 174.600 -0.003 0.000 0.995 238 S CA 0.111 58.319 58.200 0.012 0.000 0.934 238 S CB -0.180 63.027 63.200 0.012 0.000 0.771 238 S HN 0.609 nan 8.310 nan 0.000 0.522 239 K N -0.157 120.236 120.400 -0.010 0.000 2.436 239 K HA 0.361 4.624 4.320 -0.095 0.000 0.198 239 K C -0.623 175.943 176.600 -0.057 0.000 1.174 239 K CA 0.163 56.428 56.287 -0.035 0.000 0.951 239 K CB 1.194 33.666 32.500 -0.047 0.000 1.040 239 K HN 0.170 nan 8.250 nan 0.000 0.536 240 V N 2.202 122.089 119.914 -0.046 0.000 2.540 240 V HA 0.205 4.268 4.120 -0.095 0.000 0.302 240 V C -1.139 174.974 176.094 0.031 0.000 1.035 240 V CA -1.135 61.126 62.300 -0.065 0.000 0.873 240 V CB 1.611 33.321 31.823 -0.187 0.000 0.992 240 V HN 0.146 nan 8.190 nan 0.000 0.428 241 N N 3.901 122.594 118.700 -0.011 0.000 2.485 241 N HA 0.407 5.090 4.740 -0.095 0.000 0.243 241 N C -0.928 174.560 175.510 -0.037 0.000 0.987 241 N CA -0.454 52.573 53.050 -0.038 0.000 0.940 241 N CB 0.565 39.008 38.487 -0.074 0.000 1.122 241 N HN 0.641 nan 8.380 nan 0.000 0.509 242 Y N 1.015 121.228 120.300 -0.145 0.000 2.567 242 Y HA 0.926 5.418 4.550 -0.097 0.000 0.333 242 Y C 0.270 175.939 175.900 -0.385 0.000 1.106 242 Y CA -1.354 56.624 58.100 -0.204 0.000 1.157 242 Y CB 0.949 39.432 38.460 0.038 0.000 1.277 242 Y HN 0.356 nan 8.280 nan 0.000 0.490 243 G N 0.275 108.709 108.800 -0.610 0.000 2.605 243 G HA2 0.628 4.531 3.960 -0.095 0.000 0.296 243 G HA3 0.628 4.531 3.960 -0.095 0.000 0.296 243 G C -2.138 172.628 174.900 -0.222 0.000 1.304 243 G CA -1.183 43.532 45.100 -0.642 0.000 0.941 243 G HN 0.697 nan 8.290 nan 0.000 0.475 244 V N -0.088 119.805 119.914 -0.034 0.000 2.638 244 V HA 0.789 4.852 4.120 -0.095 0.000 0.306 244 V C 0.038 176.200 176.094 0.114 0.000 1.052 244 V CA -0.458 61.879 62.300 0.061 0.000 0.885 244 V CB 1.588 33.352 31.823 -0.098 0.000 0.999 244 V HN 1.007 nan 8.190 nan 0.000 0.424 245 T N 2.290 116.919 114.554 0.124 0.000 2.696 245 T HA 0.533 4.826 4.350 -0.095 0.000 0.291 245 T C -0.951 173.744 174.700 -0.008 0.000 1.095 245 T CA -0.272 61.854 62.100 0.043 0.000 1.026 245 T CB 1.956 70.822 68.868 -0.003 0.000 1.390 245 T HN 0.620 nan 8.240 nan 0.000 0.513 246 V N 3.093 122.983 119.914 -0.041 0.000 2.763 246 V HA 0.370 4.433 4.120 -0.095 0.000 0.306 246 V C 0.260 176.301 176.094 -0.088 0.000 1.059 246 V CA -0.045 62.223 62.300 -0.053 0.000 1.138 246 V CB -0.127 31.662 31.823 -0.057 0.000 0.940 246 V HN 0.734 nan 8.190 nan 0.000 0.489 247 L N 7.701 128.876 121.223 -0.079 0.000 2.483 247 L HA 0.262 4.545 4.340 -0.095 0.000 0.275 247 L C -1.942 174.839 176.870 -0.149 0.000 1.220 247 L CA -1.286 53.481 54.840 -0.122 0.000 0.833 247 L CB 0.038 42.071 42.059 -0.044 0.000 1.102 247 L HN 0.557 nan 8.230 nan 0.000 0.490 248 P HA 0.085 nan 4.420 nan 0.000 0.272 248 P C -0.633 176.666 177.300 -0.002 0.000 1.230 248 P CA -0.419 62.507 63.100 -0.292 0.000 0.788 248 P CB 0.558 31.837 31.700 -0.702 0.000 0.949 249 T N -1.217 113.372 114.554 0.059 0.000 2.874 249 T HA 0.592 4.885 4.350 -0.095 0.000 0.281 249 T C -0.836 174.054 174.700 0.318 0.000 0.994 249 T CA -0.399 61.790 62.100 0.149 0.000 1.015 249 T CB 0.352 69.242 68.868 0.037 0.000 1.028 249 T HN 0.211 nan 8.240 nan 0.000 0.523 250 F N 1.146 121.121 119.950 0.042 0.000 2.557 250 F HA 0.491 4.960 4.527 -0.096 0.000 0.316 250 F C 0.346 176.074 175.800 -0.120 0.000 1.141 250 F CA -1.345 56.600 58.000 -0.092 0.000 0.922 250 F CB 1.401 40.243 39.000 -0.263 0.000 1.194 250 F HN 0.892 nan 8.300 nan 0.000 0.443 251 K N 4.315 124.263 120.400 -0.754 0.000 3.016 251 K HA -0.202 4.061 4.320 -0.095 0.000 0.262 251 K C 0.922 177.355 176.600 -0.279 0.000 1.043 251 K CA 0.891 56.821 56.287 -0.594 0.000 0.761 251 K CB -1.712 30.336 32.500 -0.753 0.000 1.230 251 K HN 1.491 nan 8.250 nan 0.000 0.485 252 G N -0.268 108.426 108.800 -0.177 0.000 2.184 252 G HA2 -0.362 3.541 3.960 -0.095 0.000 0.264 252 G HA3 -0.362 3.541 3.960 -0.095 0.000 0.264 252 G C -0.079 174.782 174.900 -0.066 0.000 0.975 252 G CA 0.925 45.965 45.100 -0.099 0.000 0.642 252 G HN 0.454 nan 8.290 nan 0.000 0.536 253 Q N 0.488 120.251 119.800 -0.062 0.000 2.245 253 Q HA 0.539 4.822 4.340 -0.095 0.000 0.256 253 Q C -2.530 173.476 176.000 0.010 0.000 0.942 253 Q CA -2.103 53.682 55.803 -0.030 0.000 0.896 253 Q CB 1.903 30.618 28.738 -0.038 0.000 1.272 253 Q HN 0.152 nan 8.270 nan 0.000 0.442 254 P HA 0.003 nan 4.420 nan 0.000 0.269 254 P C -0.810 176.503 177.300 0.022 0.000 1.209 254 P CA 0.056 63.163 63.100 0.010 0.000 0.776 254 P CB 0.782 32.472 31.700 -0.017 0.000 0.876 255 S N 2.038 117.773 115.700 0.058 0.000 2.572 255 S HA 0.130 4.543 4.470 -0.095 0.000 0.279 255 S C 0.198 174.781 174.600 -0.027 0.000 1.341 255 S CA -0.118 58.111 58.200 0.048 0.000 1.043 255 S CB -0.022 63.274 63.200 0.161 0.000 0.887 255 S HN 0.275 nan 8.310 nan 0.000 0.516 256 K N 3.140 123.484 120.400 -0.092 0.000 2.562 256 K HA 0.289 4.552 4.320 -0.095 0.000 0.206 256 K C -2.646 173.892 176.600 -0.102 0.000 1.033 256 K CA -1.659 54.571 56.287 -0.095 0.000 1.029 256 K CB 1.136 33.575 32.500 -0.101 0.000 1.393 256 K HN 0.398 nan 8.250 nan 0.000 0.539 257 P HA 0.049 nan 4.420 nan 0.000 0.274 257 P C -0.471 176.850 177.300 0.034 0.000 1.231 257 P CA -0.348 62.729 63.100 -0.039 0.000 0.790 257 P CB 0.563 32.245 31.700 -0.030 0.000 0.951 258 F N 0.623 120.654 119.950 0.136 0.000 2.529 258 F HA 0.069 4.536 4.527 -0.098 0.000 0.365 258 F C 0.794 176.716 175.800 0.203 0.000 1.102 258 F CA 0.324 58.436 58.000 0.187 0.000 1.271 258 F CB 0.224 39.375 39.000 0.252 0.000 1.120 258 F HN -0.023 nan 8.300 nan 0.000 0.579 259 V N 3.397 123.567 119.914 0.427 0.000 2.398 259 V HA 0.713 4.776 4.120 -0.095 0.000 0.286 259 V C 0.396 176.702 176.094 0.353 0.000 1.026 259 V CA -0.655 61.841 62.300 0.327 0.000 0.868 259 V CB 1.093 33.036 31.823 0.200 0.000 0.982 259 V HN 0.891 nan 8.190 nan 0.000 0.443 260 G N 2.432 111.462 108.800 0.383 0.000 2.511 260 G HA2 0.706 4.609 3.960 -0.095 0.000 0.318 260 G HA3 0.706 4.609 3.960 -0.095 0.000 0.318 260 G C -1.518 173.544 174.900 0.270 0.000 1.210 260 G CA -0.739 44.569 45.100 0.347 0.000 0.969 260 G HN 0.722 nan 8.290 nan 0.000 0.484 261 V N 1.202 121.214 119.914 0.164 0.000 2.888 261 V HA 0.637 4.700 4.120 -0.095 0.000 0.309 261 V C -1.168 174.905 176.094 -0.034 0.000 1.114 261 V CA -0.973 61.307 62.300 -0.032 0.000 0.940 261 V CB 1.918 33.692 31.823 -0.081 0.000 1.021 261 V HN 0.838 nan 8.190 nan 0.000 0.426 262 L N 6.045 127.198 121.223 -0.118 0.000 2.313 262 L HA 0.661 4.944 4.340 -0.095 0.000 0.282 262 L C 0.073 176.799 176.870 -0.241 0.000 1.092 262 L CA 1.091 55.858 54.840 -0.123 0.000 0.831 262 L CB 0.996 42.955 42.059 -0.168 0.000 1.159 262 L HN 0.762 nan 8.230 nan 0.000 0.442 263 S N 3.530 118.983 115.700 -0.413 0.000 2.566 263 S HA 0.899 5.312 4.470 -0.095 0.000 0.298 263 S C -0.664 173.572 174.600 -0.608 0.000 1.083 263 S CA -0.430 57.478 58.200 -0.486 0.000 0.978 263 S CB 1.806 64.672 63.200 -0.557 0.000 1.073 263 S HN 0.904 nan 8.310 nan 0.000 0.491 264 A N 1.437 123.948 122.820 -0.516 0.000 2.285 264 A HA 0.761 5.024 4.320 -0.095 0.000 0.310 264 A C 0.217 177.662 177.584 -0.232 0.000 1.266 264 A CA -0.594 51.018 52.037 -0.707 0.000 0.832 264 A CB 0.357 18.736 19.000 -1.036 0.000 1.163 264 A HN 0.875 nan 8.150 nan 0.000 0.499 265 G N 0.870 109.604 108.800 -0.111 0.000 2.441 265 G HA2 0.590 4.493 3.960 -0.095 0.000 0.334 265 G HA3 0.590 4.493 3.960 -0.095 0.000 0.334 265 G C -0.890 174.016 174.900 0.011 0.000 1.161 265 G CA -0.526 44.608 45.100 0.055 0.000 0.935 265 G HN 0.512 nan 8.290 nan 0.000 0.488 266 I N 1.169 121.774 120.570 0.058 0.000 2.354 266 I HA 0.207 4.320 4.170 -0.095 0.000 0.292 266 I C 0.261 176.412 176.117 0.057 0.000 0.989 266 I CA -1.102 60.224 61.300 0.043 0.000 1.188 266 I CB 1.552 39.593 38.000 0.068 0.000 1.342 266 I HN 0.337 nan 8.210 nan 0.000 0.457 267 N N 4.348 123.079 118.700 0.051 0.000 2.411 267 N HA -0.002 4.681 4.740 -0.095 0.000 0.261 267 N C 1.055 176.587 175.510 0.036 0.000 1.248 267 N CA 0.471 53.573 53.050 0.086 0.000 0.885 267 N CB 1.219 39.730 38.487 0.040 0.000 1.062 267 N HN 0.807 nan 8.380 nan 0.000 0.471 268 A N 3.795 126.635 122.820 0.034 0.000 2.070 268 A HA -0.054 4.209 4.320 -0.095 0.000 0.220 268 A C 1.711 179.287 177.584 -0.012 0.000 1.159 268 A CA 1.726 53.769 52.037 0.010 0.000 0.656 268 A CB -0.269 18.733 19.000 0.005 0.000 0.800 268 A HN 0.740 nan 8.150 nan 0.000 0.453 269 A N -0.871 121.930 122.820 -0.031 0.000 2.308 269 A HA 0.414 4.677 4.320 -0.095 0.000 0.217 269 A C 1.184 178.744 177.584 -0.040 0.000 1.216 269 A CA 0.592 52.603 52.037 -0.044 0.000 0.864 269 A CB -0.363 18.595 19.000 -0.070 0.000 0.902 269 A HN 0.396 nan 8.150 nan 0.000 0.499 270 S N 1.209 116.890 115.700 -0.032 0.000 2.549 270 S HA 0.322 4.735 4.470 -0.095 0.000 0.279 270 S C -1.422 173.166 174.600 -0.021 0.000 1.321 270 S CA -0.951 57.229 58.200 -0.034 0.000 1.054 270 S CB 0.831 64.012 63.200 -0.032 0.000 0.899 270 S HN 0.308 nan 8.310 nan 0.000 0.497 271 P HA 0.194 nan 4.420 nan 0.000 0.262 271 P C -0.362 176.934 177.300 -0.006 0.000 1.304 271 P CA 0.046 63.138 63.100 -0.013 0.000 0.859 271 P CB 0.082 31.773 31.700 -0.015 0.000 1.310 272 N N 0.489 119.184 118.700 -0.009 0.000 2.389 272 N HA 0.120 4.803 4.740 -0.095 0.000 0.260 272 N C 1.032 176.546 175.510 0.006 0.000 1.191 272 N CA -0.203 52.846 53.050 -0.000 0.000 0.885 272 N CB 0.494 38.974 38.487 -0.013 0.000 1.162 272 N HN 0.197 nan 8.380 nan 0.000 0.512 273 K N 0.836 121.243 120.400 0.012 0.000 2.103 273 K HA -0.146 4.117 4.320 -0.095 0.000 0.207 273 K C 1.011 177.634 176.600 0.037 0.000 1.048 273 K CA 1.326 57.628 56.287 0.024 0.000 0.930 273 K CB 0.273 32.788 32.500 0.026 0.000 0.716 273 K HN 0.095 nan 8.250 nan 0.000 0.444 274 E N 0.980 121.203 120.200 0.038 0.000 2.107 274 E HA -0.079 4.214 4.350 -0.095 0.000 0.191 274 E C 1.912 178.555 176.600 0.071 0.000 0.982 274 E CA 0.693 57.123 56.400 0.050 0.000 0.809 274 E CB -0.185 29.542 29.700 0.045 0.000 0.756 274 E HN 0.182 nan 8.360 nan 0.000 0.459 275 L N 0.225 121.495 121.223 0.078 0.000 2.056 275 L HA -0.124 4.159 4.340 -0.095 0.000 0.207 275 L C 2.313 179.220 176.870 0.062 0.000 1.078 275 L CA 1.111 56.032 54.840 0.134 0.000 0.749 275 L CB -0.434 41.701 42.059 0.127 0.000 0.901 275 L HN 0.170 nan 8.230 nan 0.000 0.433 276 A N 0.045 122.868 122.820 0.005 0.000 1.902 276 A HA -0.262 4.001 4.320 -0.095 0.000 0.217 276 A C 2.380 179.957 177.584 -0.011 0.000 1.181 276 A CA 1.983 54.004 52.037 -0.027 0.000 0.623 276 A CB -0.445 18.545 19.000 -0.017 0.000 0.818 276 A HN 0.347 nan 8.150 nan 0.000 0.443 277 K N -0.610 119.795 120.400 0.008 0.000 2.057 277 K HA -0.197 4.066 4.320 -0.095 0.000 0.207 277 K C 2.048 178.594 176.600 -0.091 0.000 1.049 277 K CA 1.518 57.782 56.287 -0.039 0.000 0.931 277 K CB -0.164 32.361 32.500 0.042 0.000 0.714 277 K HN 0.382 nan 8.250 nan 0.000 0.440 278 E N 0.309 120.530 120.200 0.035 0.000 2.058 278 E HA -0.203 4.090 4.350 -0.095 0.000 0.194 278 E C 1.828 178.537 176.600 0.183 0.000 0.997 278 E CA 1.207 57.695 56.400 0.146 0.000 0.801 278 E CB -0.280 29.594 29.700 0.290 0.000 0.746 278 E HN 0.363 nan 8.360 nan 0.000 0.450 279 F N 1.035 120.881 119.950 -0.172 0.000 2.102 279 F HA -0.149 4.331 4.527 -0.079 0.000 0.298 279 F C 2.236 177.921 175.800 -0.191 0.000 1.105 279 F CA 1.234 58.976 58.000 -0.429 0.000 1.239 279 F CB -0.303 38.160 39.000 -0.894 0.000 0.991 279 F HN -0.044 nan 8.300 nan 0.000 0.474 280 L N -0.126 120.949 121.223 -0.246 0.000 2.027 280 L HA -0.162 4.121 4.340 -0.095 0.000 0.206 280 L C 2.410 178.970 176.870 -0.517 0.000 1.074 280 L CA 1.662 56.236 54.840 -0.443 0.000 0.745 280 L CB -0.737 40.955 42.059 -0.612 0.000 0.898 280 L HN 0.163 nan 8.230 nan 0.000 0.433 281 E N -0.086 119.763 120.200 -0.586 0.000 2.076 281 E HA -0.099 4.194 4.350 -0.095 0.000 0.190 281 E C 1.331 177.785 176.600 -0.244 0.000 0.979 281 E CA 0.817 56.822 56.400 -0.659 0.000 0.807 281 E CB 0.111 29.258 29.700 -0.922 0.000 0.761 281 E HN 0.469 nan 8.360 nan 0.000 0.454 282 N N -0.972 117.648 118.700 -0.134 0.000 2.236 282 N HA 0.041 4.724 4.740 -0.095 0.000 0.196 282 N C 0.382 175.712 175.510 -0.299 0.000 1.114 282 N CA 0.425 53.407 53.050 -0.113 0.000 0.859 282 N CB 0.591 39.053 38.487 -0.042 0.000 0.982 282 N HN 0.187 nan 8.380 nan 0.000 0.493 283 Y N -0.303 119.858 120.300 -0.232 0.000 2.817 283 Y HA 0.195 4.683 4.550 -0.102 0.000 0.257 283 Y C 1.803 177.477 175.900 -0.377 0.000 1.055 283 Y CA -0.278 57.654 58.100 -0.280 0.000 1.319 283 Y CB -0.314 37.944 38.460 -0.336 0.000 1.481 283 Y HN -0.146 nan 8.280 nan 0.000 0.471 284 L N -0.028 120.938 121.223 -0.428 0.000 2.023 284 L HA 0.042 4.325 4.340 -0.095 0.000 0.205 284 L C 0.871 177.637 176.870 -0.173 0.000 1.073 284 L CA 1.743 56.385 54.840 -0.330 0.000 0.745 284 L CB -0.551 41.292 42.059 -0.359 0.000 0.900 284 L HN 0.069 nan 8.230 nan 0.000 0.435 285 L N 1.944 123.093 121.223 -0.123 0.000 2.672 285 L HA 0.212 4.495 4.340 -0.095 0.000 0.238 285 L C 0.132 177.003 176.870 0.002 0.000 1.392 285 L CA 0.421 55.258 54.840 -0.005 0.000 1.238 285 L CB -2.298 39.874 42.059 0.187 0.000 1.548 285 L HN 0.489 nan 8.230 nan 0.000 0.423 286 T N -5.673 108.825 114.554 -0.093 0.000 2.883 286 T HA 0.363 4.656 4.350 -0.095 0.000 0.296 286 T C 0.769 175.359 174.700 -0.184 0.000 1.117 286 T CA -0.773 61.265 62.100 -0.104 0.000 1.006 286 T CB 2.195 70.985 68.868 -0.131 0.000 1.191 286 T HN 0.026 nan 8.240 nan 0.000 0.508 287 D N 0.663 120.969 120.400 -0.157 0.000 2.123 287 D HA -0.086 4.497 4.640 -0.095 0.000 0.196 287 D C 1.693 177.787 176.300 -0.343 0.000 0.992 287 D CA 1.464 55.317 54.000 -0.245 0.000 0.833 287 D CB -0.022 40.757 40.800 -0.034 0.000 0.954 287 D HN 0.677 nan 8.370 nan 0.000 0.455 288 E N 0.401 120.485 120.200 -0.193 0.000 2.072 288 E HA -0.051 4.242 4.350 -0.095 0.000 0.191 288 E C 2.191 178.690 176.600 -0.168 0.000 0.985 288 E CA 1.132 57.443 56.400 -0.149 0.000 0.801 288 E CB -0.748 28.896 29.700 -0.094 0.000 0.750 288 E HN 0.327 nan 8.360 nan 0.000 0.452 289 G N 0.602 109.293 108.800 -0.182 0.000 2.404 289 G HA2 -0.205 3.698 3.960 -0.095 0.000 0.215 289 G HA3 -0.205 3.698 3.960 -0.095 0.000 0.215 289 G C 1.538 176.324 174.900 -0.191 0.000 1.174 289 G CA 0.557 45.564 45.100 -0.155 0.000 0.780 289 G HN 0.166 nan 8.290 nan 0.000 0.537 290 L N 0.248 121.281 121.223 -0.317 0.000 2.093 290 L HA -0.035 4.248 4.340 -0.095 0.000 0.208 290 L C 2.746 179.406 176.870 -0.350 0.000 1.085 290 L CA 1.410 56.043 54.840 -0.346 0.000 0.755 290 L CB -0.362 41.407 42.059 -0.483 0.000 0.904 290 L HN 0.388 nan 8.230 nan 0.000 0.435 291 E N 0.604 120.498 120.200 -0.511 0.000 2.110 291 E HA -0.243 4.050 4.350 -0.095 0.000 0.193 291 E C 2.227 178.807 176.600 -0.034 0.000 0.988 291 E CA 1.187 57.485 56.400 -0.169 0.000 0.804 291 E CB 0.035 29.667 29.700 -0.113 0.000 0.745 291 E HN 0.445 nan 8.360 nan 0.000 0.458 292 A N 0.480 123.264 122.820 -0.060 0.000 1.908 292 A HA -0.151 4.112 4.320 -0.095 0.000 0.218 292 A C 2.387 179.974 177.584 0.004 0.000 1.181 292 A CA 1.605 53.636 52.037 -0.011 0.000 0.627 292 A CB -0.635 18.362 19.000 -0.005 0.000 0.818 292 A HN 0.237 nan 8.150 nan 0.000 0.445 293 V N 0.341 120.252 119.914 -0.005 0.000 2.379 293 V HA -0.211 3.852 4.120 -0.095 0.000 0.245 293 V C 2.363 178.485 176.094 0.047 0.000 1.044 293 V CA 2.187 64.494 62.300 0.013 0.000 1.036 293 V CB -1.074 30.753 31.823 0.006 0.000 0.664 293 V HN 0.707 nan 8.190 nan 0.000 0.453 294 N N 0.403 119.152 118.700 0.081 0.000 2.166 294 N HA -0.179 4.504 4.740 -0.095 0.000 0.186 294 N C 1.765 177.341 175.510 0.110 0.000 1.019 294 N CA 1.375 54.509 53.050 0.139 0.000 0.856 294 N CB -0.151 38.488 38.487 0.254 0.000 0.993 294 N HN 0.424 nan 8.380 nan 0.000 0.426 295 K N -0.512 119.939 120.400 0.086 0.000 2.283 295 K HA -0.121 4.142 4.320 -0.095 0.000 0.202 295 K C 1.080 177.704 176.600 0.040 0.000 1.048 295 K CA 1.105 57.432 56.287 0.066 0.000 0.948 295 K CB -0.028 32.505 32.500 0.054 0.000 0.742 295 K HN 0.318 nan 8.250 nan 0.000 0.458 296 D N 0.954 121.368 120.400 0.024 0.000 2.165 296 D HA -0.070 4.513 4.640 -0.095 0.000 0.213 296 D C 0.038 176.334 176.300 -0.008 0.000 0.983 296 D CA 1.210 55.202 54.000 -0.013 0.000 0.881 296 D CB 0.311 41.083 40.800 -0.046 0.000 1.028 296 D HN -0.190 nan 8.370 nan 0.000 0.457 297 K N 0.489 120.897 120.400 0.014 0.000 2.545 297 K HA 0.379 4.642 4.320 -0.095 0.000 0.252 297 K C -2.760 173.901 176.600 0.103 0.000 0.948 297 K CA -2.522 53.790 56.287 0.042 0.000 0.827 297 K CB 2.079 34.589 32.500 0.018 0.000 1.128 297 K HN -0.103 nan 8.250 nan 0.000 0.429 298 P HA -0.047 nan 4.420 nan 0.000 0.264 298 P C 0.144 177.558 177.300 0.190 0.000 1.183 298 P CA 0.183 63.379 63.100 0.159 0.000 0.763 298 P CB 0.764 32.568 31.700 0.173 0.000 0.807 299 L N 1.788 123.130 121.223 0.197 0.000 2.375 299 L HA 0.141 4.424 4.340 -0.095 0.000 0.215 299 L C 1.773 178.762 176.870 0.197 0.000 1.108 299 L CA 1.198 56.165 54.840 0.212 0.000 0.830 299 L CB -0.685 41.474 42.059 0.166 0.000 0.959 299 L HN 0.761 nan 8.230 nan 0.000 0.457 300 G N 0.059 108.965 108.800 0.177 0.000 2.603 300 G HA2 -0.239 3.664 3.960 -0.095 0.000 0.245 300 G HA3 -0.239 3.664 3.960 -0.095 0.000 0.245 300 G C -0.045 174.936 174.900 0.136 0.000 1.195 300 G CA -0.240 44.955 45.100 0.158 0.000 0.953 300 G HN 0.477 nan 8.290 nan 0.000 0.566 301 A N -0.141 122.734 122.820 0.092 0.000 2.302 301 A HA 0.879 5.142 4.320 -0.095 0.000 0.285 301 A C 0.567 178.163 177.584 0.019 0.000 1.105 301 A CA 0.615 52.690 52.037 0.062 0.000 0.816 301 A CB 1.015 20.050 19.000 0.059 0.000 1.067 301 A HN 2.336 nan 8.150 nan 0.000 0.489 302 V N -1.991 117.956 119.914 0.056 0.000 3.074 302 V HA 0.808 4.871 4.120 -0.095 0.000 0.314 302 V C 0.750 176.889 176.094 0.076 0.000 1.117 302 V CA -0.092 62.239 62.300 0.051 0.000 1.014 302 V CB 1.235 33.144 31.823 0.142 0.000 1.057 302 V HN 1.408 nan 8.190 nan 0.000 0.438 303 A N 1.819 124.628 122.820 -0.018 0.000 2.067 303 A HA 0.259 4.522 4.320 -0.095 0.000 0.217 303 A C 1.049 178.569 177.584 -0.106 0.000 1.156 303 A CA 0.727 52.722 52.037 -0.070 0.000 0.683 303 A CB -0.437 18.391 19.000 -0.288 0.000 0.808 303 A HN 1.062 nan 8.150 nan 0.000 0.455 304 L N 0.900 122.077 121.223 -0.076 0.000 2.385 304 L HA 0.198 4.481 4.340 -0.095 0.000 0.281 304 L C 1.034 177.833 176.870 -0.119 0.000 1.106 304 L CA 0.126 54.887 54.840 -0.132 0.000 0.856 304 L CB 0.316 42.351 42.059 -0.041 0.000 1.186 304 L HN 0.262 nan 8.230 nan 0.000 0.453 305 K N 1.659 121.844 120.400 -0.358 0.000 2.044 305 K HA -0.213 4.050 4.320 -0.095 0.000 0.210 305 K C 2.013 178.555 176.600 -0.097 0.000 1.049 305 K CA 1.938 57.990 56.287 -0.391 0.000 0.927 305 K CB -0.258 31.923 32.500 -0.532 0.000 0.713 305 K HN 0.901 nan 8.250 nan 0.000 0.443 306 S N 0.362 116.023 115.700 -0.065 0.000 2.370 306 S HA -0.230 4.183 4.470 -0.095 0.000 0.226 306 S C 2.072 176.731 174.600 0.099 0.000 1.033 306 S CA 1.174 59.381 58.200 0.011 0.000 1.011 306 S CB -0.602 62.603 63.200 0.007 0.000 0.852 306 S HN 0.363 nan 8.310 nan 0.000 0.457 307 Y N 2.338 122.623 120.300 -0.026 0.000 2.365 307 Y HA 0.160 4.633 4.550 -0.128 0.000 0.293 307 Y C 2.453 178.374 175.900 0.035 0.000 1.119 307 Y CA 1.206 59.308 58.100 0.003 0.000 1.203 307 Y CB -0.536 37.922 38.460 -0.003 0.000 1.026 307 Y HN 0.353 nan 8.280 nan 0.000 0.549 308 E N 0.766 120.998 120.200 0.053 0.000 2.110 308 E HA -0.200 4.093 4.350 -0.095 0.000 0.193 308 E C 1.807 178.409 176.600 0.004 0.000 0.988 308 E CA 1.912 58.332 56.400 0.034 0.000 0.804 308 E CB -0.239 29.610 29.700 0.248 0.000 0.745 308 E HN 0.596 nan 8.360 nan 0.000 0.458 309 E N 0.025 120.246 120.200 0.034 0.000 2.153 309 E HA -0.208 4.085 4.350 -0.095 0.000 0.194 309 E C 1.938 178.520 176.600 -0.029 0.000 0.988 309 E CA 1.138 57.552 56.400 0.023 0.000 0.811 309 E CB -0.059 29.660 29.700 0.033 0.000 0.746 309 E HN 0.448 nan 8.360 nan 0.000 0.466 310 E N 0.792 120.944 120.200 -0.080 0.000 2.033 310 E HA -0.124 4.169 4.350 -0.095 0.000 0.189 310 E C 2.122 178.618 176.600 -0.173 0.000 0.979 310 E CA 0.385 56.718 56.400 -0.112 0.000 0.802 310 E CB 0.067 29.698 29.700 -0.114 0.000 0.763 310 E HN 0.181 nan 8.360 nan 0.000 0.449 311 L N 0.729 121.769 121.223 -0.304 0.000 2.191 311 L HA -0.129 4.154 4.340 -0.095 0.000 0.212 311 L C 2.491 179.298 176.870 -0.104 0.000 1.103 311 L CA 0.843 55.536 54.840 -0.246 0.000 0.769 311 L CB -0.399 41.477 42.059 -0.305 0.000 0.908 311 L HN 0.215 nan 8.230 nan 0.000 0.438 312 A N -0.266 122.511 122.820 -0.071 0.000 2.259 312 A HA -0.167 4.096 4.320 -0.095 0.000 0.212 312 A C 2.137 179.698 177.584 -0.038 0.000 1.178 312 A CA 1.056 53.074 52.037 -0.032 0.000 0.734 312 A CB -0.389 18.606 19.000 -0.008 0.000 0.774 312 A HN 0.345 nan 8.150 nan 0.000 0.481 313 K N 0.028 120.399 120.400 -0.049 0.000 2.362 313 K HA -0.090 4.173 4.320 -0.095 0.000 0.200 313 K C 0.117 176.683 176.600 -0.056 0.000 1.046 313 K CA 0.637 56.897 56.287 -0.045 0.000 0.952 313 K CB 0.040 32.514 32.500 -0.043 0.000 0.753 313 K HN 0.430 nan 8.250 nan 0.000 0.466 314 D N 1.146 121.510 120.400 -0.060 0.000 2.347 314 D HA 0.041 4.624 4.640 -0.095 0.000 0.235 314 D C -1.649 174.595 176.300 -0.093 0.000 1.149 314 D CA -2.426 51.525 54.000 -0.082 0.000 0.850 314 D CB 1.445 42.209 40.800 -0.061 0.000 1.061 314 D HN -0.086 nan 8.370 nan 0.000 0.487 315 P HA -0.158 nan 4.420 nan 0.000 0.219 315 P C 1.024 178.244 177.300 -0.132 0.000 1.146 315 P CA 0.860 63.896 63.100 -0.108 0.000 0.808 315 P CB 0.453 32.086 31.700 -0.112 0.000 0.779 316 R N -0.888 119.460 120.500 -0.254 0.000 2.092 316 R HA -0.040 4.243 4.340 -0.095 0.000 0.231 316 R C 2.284 178.553 176.300 -0.052 0.000 1.119 316 R CA 1.009 56.872 56.100 -0.395 0.000 0.970 316 R CB -0.747 28.877 30.300 -1.128 0.000 0.864 316 R HN 0.201 nan 8.270 nan 0.000 0.440 317 I N 0.825 121.419 120.570 0.039 0.000 2.286 317 I HA -0.116 3.997 4.170 -0.095 0.000 0.245 317 I C 2.440 178.615 176.117 0.097 0.000 1.104 317 I CA 1.133 62.548 61.300 0.192 0.000 1.397 317 I CB -0.707 37.373 38.000 0.133 0.000 1.072 317 I HN 0.098 nan 8.210 nan 0.000 0.417 318 A N 0.549 123.386 122.820 0.028 0.000 1.908 318 A HA -0.174 4.089 4.320 -0.095 0.000 0.218 318 A C 2.531 180.124 177.584 0.016 0.000 1.181 318 A CA 2.110 54.153 52.037 0.010 0.000 0.627 318 A CB -1.121 17.872 19.000 -0.012 0.000 0.818 318 A HN 0.397 nan 8.150 nan 0.000 0.445 319 A N -1.200 121.635 122.820 0.025 0.000 1.930 319 A HA -0.061 4.202 4.320 -0.095 0.000 0.217 319 A C 2.295 179.915 177.584 0.060 0.000 1.175 319 A CA 2.237 54.294 52.037 0.032 0.000 0.627 319 A CB -1.236 17.787 19.000 0.037 0.000 0.815 319 A HN 0.436 nan 8.150 nan 0.000 0.443 320 T N -0.348 114.282 114.554 0.127 0.000 2.684 320 T HA -0.198 4.095 4.350 -0.095 0.000 0.267 320 T C 1.932 176.663 174.700 0.053 0.000 1.036 320 T CA 2.000 64.181 62.100 0.135 0.000 1.148 320 T CB -0.281 68.717 68.868 0.217 0.000 0.863 320 T HN 0.434 nan 8.240 nan 0.000 0.436 321 M N 1.405 121.021 119.600 0.027 0.000 2.175 321 M HA 0.018 4.441 4.480 -0.095 0.000 0.264 321 M C 2.057 178.301 176.300 -0.094 0.000 1.063 321 M CA 1.484 56.758 55.300 -0.044 0.000 1.119 321 M CB -0.496 32.059 32.600 -0.076 0.000 1.377 321 M HN 0.256 nan 8.290 nan 0.000 0.415 322 E N -0.463 119.702 120.200 -0.059 0.000 2.051 322 E HA -0.225 4.068 4.350 -0.095 0.000 0.192 322 E C 1.642 178.189 176.600 -0.088 0.000 0.991 322 E CA 1.418 57.776 56.400 -0.071 0.000 0.799 322 E CB -0.074 29.601 29.700 -0.042 0.000 0.748 322 E HN 0.569 nan 8.360 nan 0.000 0.449 323 N N 0.251 118.915 118.700 -0.060 0.000 2.188 323 N HA -0.119 4.564 4.740 -0.095 0.000 0.184 323 N C 1.665 177.111 175.510 -0.108 0.000 1.018 323 N CA 1.105 54.118 53.050 -0.061 0.000 0.858 323 N CB -0.226 38.250 38.487 -0.019 0.000 0.989 323 N HN 0.209 nan 8.380 nan 0.000 0.426 324 A N 1.394 124.133 122.820 -0.136 0.000 1.902 324 A HA -0.147 4.116 4.320 -0.095 0.000 0.217 324 A C 2.091 179.329 177.584 -0.578 0.000 1.181 324 A CA 1.143 53.027 52.037 -0.256 0.000 0.623 324 A CB -0.501 18.401 19.000 -0.162 0.000 0.818 324 A HN 0.318 nan 8.150 nan 0.000 0.443 325 Q N -0.689 118.791 119.800 -0.534 0.000 2.291 325 Q HA -0.088 4.195 4.340 -0.095 0.000 0.205 325 Q C 1.415 177.225 176.000 -0.316 0.000 0.970 325 Q CA 1.267 56.737 55.803 -0.553 0.000 0.876 325 Q CB -0.075 28.489 28.738 -0.291 0.000 0.935 325 Q HN 0.626 nan 8.270 nan 0.000 0.455 326 K N -0.178 120.092 120.400 -0.216 0.000 2.367 326 K HA 0.105 4.368 4.320 -0.095 0.000 0.194 326 K C 0.813 177.348 176.600 -0.109 0.000 1.027 326 K CA 0.019 56.230 56.287 -0.127 0.000 1.075 326 K CB 0.725 33.174 32.500 -0.085 0.000 0.845 326 K HN 0.078 nan 8.250 nan 0.000 0.529 327 G N 1.061 109.776 108.800 -0.142 0.000 2.535 327 G HA2 0.074 3.977 3.960 -0.095 0.000 0.282 327 G HA3 0.074 3.977 3.960 -0.095 0.000 0.282 327 G C -1.105 173.782 174.900 -0.022 0.000 1.350 327 G CA -0.377 44.680 45.100 -0.072 0.000 1.039 327 G HN 0.112 nan 8.290 nan 0.000 0.509 328 E N -0.706 119.533 120.200 0.065 0.000 2.145 328 E HA 0.347 4.640 4.350 -0.095 0.000 0.270 328 E C -0.528 176.238 176.600 0.277 0.000 0.906 328 E CA -0.801 55.696 56.400 0.162 0.000 0.761 328 E CB 0.953 30.774 29.700 0.202 0.000 1.116 328 E HN 0.164 nan 8.360 nan 0.000 0.408 329 I N 4.324 125.027 120.570 0.222 0.000 2.683 329 I HA -0.048 4.065 4.170 -0.095 0.000 0.286 329 I C 0.837 177.128 176.117 0.290 0.000 1.175 329 I CA 0.811 62.254 61.300 0.238 0.000 1.429 329 I CB 0.257 38.341 38.000 0.141 0.000 1.371 329 I HN 0.628 nan 8.210 nan 0.000 0.569 330 M N 8.814 128.574 119.600 0.266 0.000 2.268 330 M HA 0.216 4.639 4.480 -0.095 0.000 0.349 330 M C -2.223 174.073 176.300 -0.006 0.000 1.485 330 M CA -1.255 54.080 55.300 0.059 0.000 1.094 330 M CB 0.520 33.153 32.600 0.054 0.000 1.843 330 M HN 0.273 nan 8.290 nan 0.000 0.460 331 P HA 0.035 nan 4.420 nan 0.000 0.269 331 P C -0.936 176.269 177.300 -0.158 0.000 1.209 331 P CA 0.103 62.953 63.100 -0.416 0.000 0.776 331 P CB 0.394 31.586 31.700 -0.847 0.000 0.876 332 N N 2.277 120.973 118.700 -0.007 0.000 2.389 332 N HA 0.112 4.795 4.740 -0.095 0.000 0.260 332 N C -0.141 175.469 175.510 0.168 0.000 1.191 332 N CA -0.329 52.799 53.050 0.131 0.000 0.885 332 N CB -0.626 37.981 38.487 0.200 0.000 1.162 332 N HN 0.328 nan 8.380 nan 0.000 0.512 333 I N -3.859 116.759 120.570 0.080 0.000 2.676 333 I HA 0.533 4.646 4.170 -0.095 0.000 0.309 333 I C -1.562 174.829 176.117 0.456 0.000 0.990 333 I CA -2.544 58.857 61.300 0.169 0.000 1.168 333 I CB 1.846 39.796 38.000 -0.085 0.000 1.343 333 I HN -0.322 nan 8.210 nan 0.000 0.482 334 P HA -0.186 nan 4.420 nan 0.000 0.218 334 P C 1.009 178.381 177.300 0.119 0.000 1.148 334 P CA 1.488 64.945 63.100 0.594 0.000 0.822 334 P CB 0.158 32.343 31.700 0.808 0.000 0.784 335 Q N -1.328 118.503 119.800 0.051 0.000 2.364 335 Q HA -0.022 4.261 4.340 -0.095 0.000 0.209 335 Q C 2.142 178.224 176.000 0.137 0.000 0.977 335 Q CA 1.015 56.837 55.803 0.031 0.000 0.885 335 Q CB -0.877 27.789 28.738 -0.119 0.000 0.941 335 Q HN 0.202 nan 8.270 nan 0.000 0.464 336 M N -0.149 119.484 119.600 0.054 0.000 2.358 336 M HA -0.101 4.322 4.480 -0.095 0.000 0.264 336 M C 1.918 178.323 176.300 0.175 0.000 1.064 336 M CA 1.472 56.809 55.300 0.061 0.000 1.093 336 M CB -0.965 31.602 32.600 -0.055 0.000 1.401 336 M HN 0.351 nan 8.290 nan 0.000 0.440 337 S N 0.507 116.329 115.700 0.203 0.000 2.356 337 S HA -0.102 4.311 4.470 -0.095 0.000 0.223 337 S C 2.118 176.937 174.600 0.366 0.000 1.032 337 S CA 1.306 59.688 58.200 0.303 0.000 1.005 337 S CB -0.731 62.513 63.200 0.072 0.000 0.867 337 S HN 0.447 nan 8.310 nan 0.000 0.449 338 A N 1.163 124.123 122.820 0.233 0.000 1.933 338 A HA 0.068 4.331 4.320 -0.095 0.000 0.218 338 A C 1.975 179.696 177.584 0.228 0.000 1.175 338 A CA 1.448 53.610 52.037 0.208 0.000 0.628 338 A CB -1.079 18.021 19.000 0.167 0.000 0.814 338 A HN 0.600 nan 8.150 nan 0.000 0.444 339 F N -0.760 119.216 119.950 0.043 0.000 2.075 339 F HA -0.182 4.289 4.527 -0.093 0.000 0.297 339 F C 2.043 177.776 175.800 -0.111 0.000 1.113 339 F CA 1.780 59.696 58.000 -0.141 0.000 1.218 339 F CB -0.583 38.200 39.000 -0.361 0.000 0.984 339 F HN 0.398 nan 8.300 nan 0.000 0.472 340 W N -0.730 120.714 121.300 0.241 0.000 2.317 340 W HA -0.275 4.325 4.660 -0.099 0.000 0.318 340 W C 2.441 178.874 176.519 -0.143 0.000 1.227 340 W CA 1.612 58.968 57.345 0.018 0.000 1.269 340 W CB -1.036 28.417 29.460 -0.012 0.000 1.155 340 W HN 0.079 nan 8.180 nan 0.000 0.484 341 Y N -0.368 120.054 120.300 0.203 0.000 2.242 341 Y HA -0.148 4.345 4.550 -0.095 0.000 0.291 341 Y C 2.461 178.370 175.900 0.016 0.000 1.137 341 Y CA 1.339 59.496 58.100 0.095 0.000 1.181 341 Y CB -1.138 37.367 38.460 0.074 0.000 0.989 341 Y HN -0.061 nan 8.280 nan 0.000 0.527 342 A N -0.396 122.489 122.820 0.107 0.000 1.873 342 A HA -0.128 4.135 4.320 -0.095 0.000 0.215 342 A C 2.310 179.841 177.584 -0.089 0.000 1.186 342 A CA 1.897 53.932 52.037 -0.003 0.000 0.616 342 A CB -1.135 17.840 19.000 -0.042 0.000 0.823 342 A HN 0.230 nan 8.150 nan 0.000 0.442 343 V N 0.075 119.843 119.914 -0.243 0.000 2.427 343 V HA -0.216 3.847 4.120 -0.095 0.000 0.248 343 V C 2.603 178.666 176.094 -0.050 0.000 1.051 343 V CA 2.124 64.281 62.300 -0.238 0.000 1.048 343 V CB -0.867 30.619 31.823 -0.562 0.000 0.666 343 V HN 0.677 nan 8.190 nan 0.000 0.456 344 R N 0.170 120.667 120.500 -0.006 0.000 2.083 344 R HA -0.183 4.100 4.340 -0.095 0.000 0.237 344 R C 2.350 178.669 176.300 0.031 0.000 1.137 344 R CA 2.256 58.382 56.100 0.042 0.000 0.951 344 R CB -0.557 29.750 30.300 0.011 0.000 0.851 344 R HN 0.497 nan 8.270 nan 0.000 0.434 345 T N 0.566 115.137 114.554 0.028 0.000 2.746 345 T HA -0.109 4.184 4.350 -0.095 0.000 0.267 345 T C 1.795 176.505 174.700 0.016 0.000 1.039 345 T CA 1.347 63.464 62.100 0.029 0.000 1.142 345 T CB -0.322 68.570 68.868 0.039 0.000 0.866 345 T HN 0.493 nan 8.240 nan 0.000 0.444 346 A N 0.975 123.798 122.820 0.005 0.000 1.877 346 A HA -0.067 4.196 4.320 -0.095 0.000 0.216 346 A C 2.586 180.177 177.584 0.011 0.000 1.186 346 A CA 1.514 53.552 52.037 0.001 0.000 0.620 346 A CB -1.031 17.962 19.000 -0.013 0.000 0.822 346 A HN 0.359 nan 8.150 nan 0.000 0.443 347 V N 0.512 120.442 119.914 0.026 0.000 2.358 347 V HA -0.223 3.840 4.120 -0.095 0.000 0.246 347 V C 2.440 178.545 176.094 0.020 0.000 1.047 347 V CA 1.621 63.942 62.300 0.035 0.000 1.035 347 V CB -0.665 31.204 31.823 0.076 0.000 0.658 347 V HN 0.498 nan 8.190 nan 0.000 0.452 348 I N 0.849 121.432 120.570 0.021 0.000 2.179 348 I HA -0.183 3.930 4.170 -0.095 0.000 0.242 348 I C 2.275 178.393 176.117 0.002 0.000 1.088 348 I CA 1.624 62.929 61.300 0.009 0.000 1.357 348 I CB -1.464 36.543 38.000 0.012 0.000 1.051 348 I HN 0.381 nan 8.210 nan 0.000 0.409 349 N N 1.146 119.849 118.700 0.004 0.000 2.244 349 N HA -0.073 4.610 4.740 -0.095 0.000 0.183 349 N C 1.881 177.388 175.510 -0.005 0.000 1.016 349 N CA 1.464 54.514 53.050 0.000 0.000 0.866 349 N CB -0.223 38.266 38.487 0.003 0.000 0.980 349 N HN 0.359 nan 8.380 nan 0.000 0.430 350 A N 0.555 123.372 122.820 -0.005 0.000 1.929 350 A HA 0.182 4.445 4.320 -0.095 0.000 0.216 350 A C 2.256 179.830 177.584 -0.017 0.000 1.176 350 A CA 1.513 53.544 52.037 -0.010 0.000 0.628 350 A CB -0.647 18.347 19.000 -0.010 0.000 0.816 350 A HN 0.275 nan 8.150 nan 0.000 0.444 351 A N 0.274 123.083 122.820 -0.018 0.000 1.968 351 A HA -0.020 4.243 4.320 -0.095 0.000 0.217 351 A C 2.370 179.938 177.584 -0.027 0.000 1.169 351 A CA 1.998 54.019 52.037 -0.028 0.000 0.638 351 A CB -0.681 18.300 19.000 -0.031 0.000 0.812 351 A HN 0.925 nan 8.150 nan 0.000 0.446 352 S N -2.279 113.409 115.700 -0.020 0.000 2.528 352 S HA 0.363 4.776 4.470 -0.095 0.000 0.219 352 S C 1.502 176.092 174.600 -0.017 0.000 0.985 352 S CA 1.122 59.311 58.200 -0.018 0.000 0.914 352 S CB -0.135 63.057 63.200 -0.013 0.000 0.776 352 S HN 1.853 nan 8.310 nan 0.000 0.526 353 G N 2.030 110.820 108.800 -0.016 0.000 2.176 353 G HA2 -0.355 3.548 3.960 -0.095 0.000 0.253 353 G HA3 -0.355 3.548 3.960 -0.095 0.000 0.253 353 G C 0.836 175.729 174.900 -0.010 0.000 0.979 353 G CA 0.398 45.489 45.100 -0.015 0.000 0.641 353 G HN 0.595 nan 8.290 nan 0.000 0.530 354 R N 0.320 120.815 120.500 -0.008 0.000 2.152 354 R HA 0.101 4.384 4.340 -0.095 0.000 0.232 354 R C 1.024 177.322 176.300 -0.004 0.000 1.117 354 R CA 1.860 57.957 56.100 -0.005 0.000 0.981 354 R CB 0.037 30.335 30.300 -0.003 0.000 0.870 354 R HN 0.534 nan 8.270 nan 0.000 0.451 355 Q N -0.184 119.613 119.800 -0.005 0.000 2.377 355 Q HA 0.178 4.461 4.340 -0.095 0.000 0.279 355 Q C -1.247 174.750 176.000 -0.005 0.000 1.049 355 Q CA -0.749 55.052 55.803 -0.003 0.000 0.825 355 Q CB 2.125 30.862 28.738 -0.002 0.000 1.401 355 Q HN 0.217 nan 8.270 nan 0.000 0.404 356 T N -1.385 113.166 114.554 -0.004 0.000 2.813 356 T HA 0.179 4.472 4.350 -0.095 0.000 0.297 356 T C 1.228 175.925 174.700 -0.005 0.000 1.036 356 T CA -0.483 61.614 62.100 -0.005 0.000 1.044 356 T CB 0.775 69.642 68.868 -0.003 0.000 0.993 356 T HN 0.396 nan 8.240 nan 0.000 0.535 357 V N 1.128 121.038 119.914 -0.006 0.000 2.287 357 V HA -0.170 3.893 4.120 -0.095 0.000 0.248 357 V C 2.738 178.828 176.094 -0.006 0.000 1.053 357 V CA 2.306 64.602 62.300 -0.007 0.000 1.027 357 V CB -0.862 30.957 31.823 -0.007 0.000 0.646 357 V HN 1.057 nan 8.190 nan 0.000 0.447 358 D N -0.161 120.238 120.400 -0.003 0.000 2.104 358 D HA -0.203 4.380 4.640 -0.095 0.000 0.194 358 D C 2.174 178.472 176.300 -0.003 0.000 0.994 358 D CA 1.698 55.696 54.000 -0.002 0.000 0.830 358 D CB 0.039 40.840 40.800 0.001 0.000 0.959 358 D HN 0.599 nan 8.370 nan 0.000 0.452 359 E N -0.027 120.171 120.200 -0.002 0.000 2.107 359 E HA -0.053 4.240 4.350 -0.095 0.000 0.191 359 E C 2.145 178.743 176.600 -0.003 0.000 0.982 359 E CA 0.630 57.029 56.400 -0.001 0.000 0.809 359 E CB -0.015 29.685 29.700 -0.000 0.000 0.756 359 E HN 0.261 nan 8.360 nan 0.000 0.459 360 A N 1.451 124.269 122.820 -0.004 0.000 1.877 360 A HA -0.169 4.094 4.320 -0.095 0.000 0.216 360 A C 2.187 179.766 177.584 -0.008 0.000 1.186 360 A CA 1.134 53.168 52.037 -0.004 0.000 0.620 360 A CB -0.646 18.352 19.000 -0.004 0.000 0.822 360 A HN 0.130 nan 8.150 nan 0.000 0.443 361 L N -0.919 120.299 121.223 -0.010 0.000 2.156 361 L HA -0.137 4.146 4.340 -0.095 0.000 0.208 361 L C 2.601 179.462 176.870 -0.015 0.000 1.095 361 L CA 1.692 56.523 54.840 -0.014 0.000 0.770 361 L CB -0.372 41.678 42.059 -0.015 0.000 0.914 361 L HN 0.493 nan 8.230 nan 0.000 0.439 362 K N 0.238 120.633 120.400 -0.010 0.000 2.057 362 K HA -0.201 4.062 4.320 -0.095 0.000 0.207 362 K C 1.627 178.225 176.600 -0.004 0.000 1.049 362 K CA 1.692 57.975 56.287 -0.006 0.000 0.931 362 K CB 0.057 32.556 32.500 -0.002 0.000 0.714 362 K HN 0.188 nan 8.250 nan 0.000 0.440 363 D N 0.363 120.761 120.400 -0.004 0.000 2.117 363 D HA -0.114 4.469 4.640 -0.095 0.000 0.198 363 D C 1.802 178.099 176.300 -0.005 0.000 0.982 363 D CA 1.339 55.339 54.000 -0.001 0.000 0.828 363 D CB -0.215 40.585 40.800 0.001 0.000 0.967 363 D HN 0.374 nan 8.370 nan 0.000 0.464 364 A N 0.765 123.575 122.820 -0.017 0.000 1.877 364 A HA -0.244 4.019 4.320 -0.095 0.000 0.216 364 A C 2.180 179.744 177.584 -0.033 0.000 1.186 364 A CA 2.004 54.020 52.037 -0.035 0.000 0.620 364 A CB -0.725 18.235 19.000 -0.067 0.000 0.822 364 A HN 0.179 nan 8.150 nan 0.000 0.443 365 Q N -0.286 119.498 119.800 -0.027 0.000 2.030 365 Q HA -0.154 4.129 4.340 -0.095 0.000 0.204 365 Q C 1.983 177.985 176.000 0.004 0.000 0.986 365 Q CA 2.815 58.606 55.803 -0.019 0.000 0.843 365 Q CB -0.914 27.813 28.738 -0.019 0.000 0.904 365 Q HN 0.549 nan 8.270 nan 0.000 0.420 366 T N 0.313 114.872 114.554 0.008 0.000 2.833 366 T HA -0.152 4.141 4.350 -0.095 0.000 0.269 366 T C 1.645 176.362 174.700 0.028 0.000 1.054 366 T CA 1.392 63.504 62.100 0.020 0.000 1.135 366 T CB -0.273 68.605 68.868 0.016 0.000 0.869 366 T HN 0.353 nan 8.240 nan 0.000 0.466 367 R N 0.445 120.959 120.500 0.023 0.000 2.090 367 R HA -0.024 4.258 4.340 -0.095 0.000 0.228 367 R C 2.094 178.425 176.300 0.053 0.000 1.110 367 R CA 0.999 57.118 56.100 0.032 0.000 0.973 367 R CB -0.168 30.146 30.300 0.024 0.000 0.869 367 R HN 0.247 nan 8.270 nan 0.000 0.440 368 I N 1.187 121.789 120.570 0.054 0.000 2.252 368 I HA -0.172 3.941 4.170 -0.095 0.000 0.245 368 I C 2.244 178.445 176.117 0.139 0.000 1.102 368 I CA 1.770 63.130 61.300 0.101 0.000 1.385 368 I CB -1.485 36.553 38.000 0.064 0.000 1.064 368 I HN 0.312 nan 8.210 nan 0.000 0.414 369 T N -2.018 112.599 114.554 0.104 0.000 3.148 369 T HA 0.040 4.333 4.350 -0.095 0.000 0.253 369 T C 1.123 175.882 174.700 0.097 0.000 1.134 369 T CA -0.188 61.984 62.100 0.120 0.000 1.051 369 T CB 0.047 68.972 68.868 0.095 0.000 0.959 369 T HN -0.003 nan 8.240 nan 0.000 0.525 370 K N 0.000 120.448 120.400 0.079 0.000 2.780 370 K HA 0.000 4.263 4.320 -0.095 0.000 0.191 370 K CA 0.000 56.324 56.287 0.062 0.000 0.838 370 K CB 0.000 32.531 32.500 0.051 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543