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 1mpd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPR 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 0.000 176.566 176.600 -0.057 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 2 I N 2.235 122.765 120.570 -0.067 0.000 2.496 2 I HA -0.023 nan 4.170 nan 0.000 0.285 2 I C -0.127 175.961 176.117 -0.049 0.000 1.080 2 I CA 0.195 61.453 61.300 -0.068 0.000 1.404 2 I CB 0.661 38.610 38.000 -0.084 0.000 1.403 2 I HN 0.256 8.423 8.210 -0.070 0.000 0.539 3 E N 5.764 125.939 120.200 -0.042 0.000 2.384 3 E HA -0.090 nan 4.350 nan 0.000 0.266 3 E C -0.918 175.665 176.600 -0.028 0.000 1.012 3 E CA -0.052 56.330 56.400 -0.030 0.000 0.901 3 E CB 0.651 30.337 29.700 -0.024 0.000 0.967 3 E HN 0.142 8.475 8.360 -0.045 0.000 0.435 4 E N 2.827 123.014 120.200 -0.022 0.000 2.343 4 E HA -0.133 nan 4.350 nan 0.000 0.269 4 E C 0.666 177.259 176.600 -0.012 0.000 1.047 4 E CA 0.008 56.398 56.400 -0.016 0.000 0.874 4 E CB 0.716 30.408 29.700 -0.014 0.000 1.033 4 E HN 0.098 8.445 8.360 -0.021 0.000 0.409 5 G N 4.494 113.291 108.800 -0.005 0.000 2.147 5 G HA2 -0.453 nan 3.960 nan 0.000 0.244 5 G HA3 -0.453 nan 3.960 nan 0.000 0.244 5 G C -2.268 172.631 174.900 -0.001 0.000 1.005 5 G CA 0.322 45.421 45.100 -0.002 0.000 0.713 5 G HN 0.693 9.348 8.290 -0.002 -0.367 0.515 6 K N -1.988 118.410 120.400 -0.003 0.000 2.556 6 K HA 0.609 nan 4.320 nan 0.000 0.274 6 K C -2.098 174.485 176.600 -0.027 0.000 0.966 6 K CA -1.184 55.097 56.287 -0.010 0.000 0.865 6 K CB 2.997 35.486 32.500 -0.017 0.000 1.444 6 K HN -0.943 7.273 8.250 -0.006 0.030 0.433 7 L N 2.786 123.977 121.223 -0.054 0.000 2.376 7 L HA 0.433 nan 4.340 nan 0.000 0.275 7 L C -1.682 175.126 176.870 -0.103 0.000 0.987 7 L CA -0.981 53.794 54.840 -0.108 0.000 0.828 7 L CB 3.043 44.973 42.059 -0.216 0.000 1.249 7 L HN 0.366 8.568 8.230 -0.046 0.000 0.409 8 V N 4.532 124.395 119.914 -0.086 0.000 2.435 8 V HA 0.703 nan 4.120 nan 0.000 0.290 8 V C -1.301 174.768 176.094 -0.043 0.000 1.030 8 V CA -1.179 61.094 62.300 -0.046 0.000 0.881 8 V CB 1.498 33.295 31.823 -0.044 0.000 0.983 8 V HN 0.660 9.159 8.190 -0.095 -0.367 0.445 9 I N 3.913 124.527 120.570 0.073 0.000 2.465 9 I HA 0.618 nan 4.170 nan 0.000 0.291 9 I C -1.787 174.587 176.117 0.428 0.000 1.014 9 I CA -1.283 60.127 61.300 0.183 0.000 1.093 9 I CB 3.212 41.317 38.000 0.174 0.000 1.267 9 I HN 0.903 9.176 8.210 0.105 0.000 0.431 10 W N 6.069 127.469 121.300 0.167 0.000 2.529 10 W HA 0.755 nan 4.660 nan 0.000 0.321 10 W C -1.786 174.888 176.519 0.258 0.000 1.047 10 W CA -2.367 55.072 57.345 0.157 0.000 1.216 10 W CB 1.861 31.398 29.460 0.129 0.000 1.357 10 W HN 0.745 9.172 8.180 0.413 0.000 0.489 11 I N 1.879 122.661 120.570 0.352 0.000 2.894 11 I HA 0.095 nan 4.170 nan 0.000 0.302 11 I C -2.272 173.961 176.117 0.194 0.000 1.188 11 I CA -2.213 59.240 61.300 0.255 0.000 1.014 11 I CB 4.406 42.385 38.000 -0.035 0.000 1.242 11 I HN 0.321 8.681 8.210 0.249 0.000 0.430 12 N N 5.121 123.931 118.700 0.184 0.000 2.441 12 N HA -0.078 nan 4.740 nan 0.000 0.251 12 N C 1.395 176.943 175.510 0.064 0.000 1.242 12 N CA 0.220 53.350 53.050 0.134 0.000 0.898 12 N CB 0.508 38.991 38.487 -0.007 0.000 1.100 12 N HN 0.360 8.850 8.380 0.183 0.000 0.443 13 G N -0.183 108.643 108.800 0.043 0.000 2.776 13 G HA2 -0.259 nan 3.960 nan 0.000 0.209 13 G HA3 -0.259 nan 3.960 nan 0.000 0.209 13 G C -0.746 174.173 174.900 0.031 0.000 1.145 13 G CA 1.478 46.556 45.100 -0.037 0.000 0.791 13 G HN 0.663 8.998 8.290 0.075 0.000 0.530 14 D N -4.405 115.969 120.400 -0.043 0.000 2.340 14 D HA 0.064 nan 4.640 nan 0.000 0.217 14 D C 0.302 176.534 176.300 -0.114 0.000 1.081 14 D CA -0.915 53.015 54.000 -0.117 0.000 0.842 14 D CB -0.728 39.949 40.800 -0.206 0.000 0.934 14 D HN -0.104 8.167 8.370 -0.052 0.068 0.511 15 K N 0.719 121.083 120.400 -0.060 0.000 2.132 15 K HA 0.200 nan 4.320 nan 0.000 0.241 15 K C 0.716 177.228 176.600 -0.148 0.000 1.000 15 K CA -1.662 54.569 56.287 -0.094 0.000 0.911 15 K CB 1.482 33.935 32.500 -0.079 0.000 1.093 15 K HN -0.513 7.672 8.250 0.019 0.077 0.460 16 G N 0.940 109.641 108.800 -0.165 0.000 3.102 16 G HA2 0.134 nan 3.960 nan 0.000 0.264 16 G HA3 0.134 nan 3.960 nan 0.000 0.264 16 G C 0.115 174.902 174.900 -0.188 0.000 0.788 16 G CA 0.050 45.019 45.100 -0.219 0.000 2.029 16 G HN 0.596 8.804 8.290 -0.137 0.000 0.608 17 Y N 1.321 121.539 120.300 -0.135 0.000 2.373 17 Y HA -0.366 nan 4.550 nan 0.000 0.293 17 Y C 1.184 177.050 175.900 -0.057 0.000 1.129 17 Y CA 1.817 59.850 58.100 -0.111 0.000 1.226 17 Y CB -1.014 37.377 38.460 -0.116 0.000 1.000 17 Y HN 0.043 7.953 8.280 -0.532 0.051 0.549 18 N N 1.869 120.474 118.700 -0.159 0.000 2.188 18 N HA -0.313 nan 4.740 nan 0.000 0.184 18 N C 2.367 177.869 175.510 -0.014 0.000 1.018 18 N CA 3.387 56.421 53.050 -0.027 0.000 0.858 18 N CB -0.441 37.974 38.487 -0.120 0.000 0.989 18 N HN -0.190 7.916 8.380 -0.647 -0.114 0.426 19 G N 0.174 108.937 108.800 -0.062 0.000 2.421 19 G HA2 -0.256 nan 3.960 nan 0.000 0.216 19 G HA3 -0.256 nan 3.960 nan 0.000 0.216 19 G C 0.960 175.867 174.900 0.012 0.000 1.171 19 G CA 1.742 46.826 45.100 -0.027 0.000 0.775 19 G HN -0.024 8.504 8.290 -0.133 -0.318 0.543 20 L N 1.395 122.623 121.223 0.008 0.000 2.083 20 L HA -0.264 nan 4.340 nan 0.000 0.209 20 L C 1.589 178.525 176.870 0.110 0.000 1.083 20 L CA 2.311 57.179 54.840 0.047 0.000 0.752 20 L CB -0.485 41.556 42.059 -0.031 0.000 0.899 20 L HN -0.243 7.974 8.230 -0.021 0.000 0.433 21 A N -1.628 121.249 122.820 0.096 0.000 1.978 21 A HA -0.393 nan 4.320 nan 0.000 0.220 21 A C 2.245 179.889 177.584 0.101 0.000 1.170 21 A CA 3.110 55.207 52.037 0.100 0.000 0.636 21 A CB -1.012 18.054 19.000 0.109 0.000 0.810 21 A HN 0.123 8.235 8.150 0.090 0.091 0.448 22 E N -1.453 118.800 120.200 0.089 0.000 2.072 22 E HA -0.337 nan 4.350 nan 0.000 0.191 22 E C 2.458 179.135 176.600 0.129 0.000 0.985 22 E CA 3.075 59.529 56.400 0.089 0.000 0.801 22 E CB -0.087 29.649 29.700 0.062 0.000 0.750 22 E HN -0.551 7.738 8.360 0.073 0.115 0.452 23 V N -0.790 119.217 119.914 0.154 0.000 2.490 23 V HA -0.330 nan 4.120 nan 0.000 0.250 23 V C 2.159 178.468 176.094 0.358 0.000 1.061 23 V CA 4.091 66.526 62.300 0.225 0.000 1.064 23 V CB -1.094 30.837 31.823 0.180 0.000 0.670 23 V HN -0.537 7.730 8.190 0.128 0.000 0.461 24 G N -1.754 107.233 108.800 0.310 0.000 2.408 24 G HA2 -0.316 nan 3.960 nan 0.000 0.217 24 G HA3 -0.316 nan 3.960 nan 0.000 0.217 24 G C 1.024 176.029 174.900 0.175 0.000 1.150 24 G CA 2.099 47.327 45.100 0.214 0.000 0.776 24 G HN 0.090 8.424 8.290 0.244 0.102 0.542 25 K N 1.526 122.011 120.400 0.142 0.000 2.097 25 K HA -0.226 nan 4.320 nan 0.000 0.205 25 K C 2.361 179.036 176.600 0.126 0.000 1.050 25 K CA 2.392 58.743 56.287 0.108 0.000 0.938 25 K CB -0.528 32.023 32.500 0.085 0.000 0.718 25 K HN -0.362 7.868 8.250 0.140 0.104 0.442 26 K N -0.335 120.171 120.400 0.177 0.000 2.057 26 K HA -0.305 nan 4.320 nan 0.000 0.207 26 K C 2.352 179.079 176.600 0.211 0.000 1.049 26 K CA 3.263 59.679 56.287 0.214 0.000 0.931 26 K CB -0.155 32.523 32.500 0.296 0.000 0.714 26 K HN -0.466 7.898 8.250 0.189 0.000 0.440 27 F N 0.057 119.979 119.950 -0.046 0.000 2.134 27 F HA -0.375 nan 4.527 nan 0.000 0.299 27 F C 1.386 177.083 175.800 -0.173 0.000 1.097 27 F CA 2.975 60.754 58.000 -0.368 0.000 1.264 27 F CB 0.227 39.044 39.000 -0.305 0.000 1.001 27 F HN -0.311 8.109 8.300 0.323 0.074 0.479 28 E N -0.700 119.509 120.200 0.015 0.000 2.106 28 E HA -0.396 nan 4.350 nan 0.000 0.192 28 E C 2.668 179.220 176.600 -0.081 0.000 0.984 28 E CA 3.247 59.608 56.400 -0.064 0.000 0.806 28 E CB -0.160 29.546 29.700 0.009 0.000 0.750 28 E HN -0.217 8.136 8.360 0.134 0.087 0.458 29 K N -1.291 119.096 120.400 -0.021 0.000 2.057 29 K HA -0.242 nan 4.320 nan 0.000 0.207 29 K C 2.028 178.608 176.600 -0.033 0.000 1.049 29 K CA 2.397 58.679 56.287 -0.009 0.000 0.931 29 K CB -0.448 32.072 32.500 0.034 0.000 0.714 29 K HN -0.409 7.854 8.250 0.021 0.000 0.440 30 D N -2.442 117.930 120.400 -0.047 0.000 2.137 30 D HA -0.035 nan 4.640 nan 0.000 0.202 30 D C 1.823 178.039 176.300 -0.141 0.000 0.970 30 D CA 2.343 56.318 54.000 -0.042 0.000 0.837 30 D CB 0.356 41.198 40.800 0.071 0.000 0.981 30 D HN -0.376 7.970 8.370 -0.040 0.000 0.475 31 T N -9.068 105.298 114.554 -0.314 0.000 2.971 31 T HA 0.327 nan 4.350 nan 0.000 0.252 31 T C 1.621 176.165 174.700 -0.260 0.000 1.022 31 T CA -0.091 61.792 62.100 -0.363 0.000 0.980 31 T CB 1.845 70.263 68.868 -0.751 0.000 1.044 31 T HN -0.204 7.805 8.240 -0.384 0.000 0.501 32 G N 2.069 110.740 108.800 -0.214 0.000 2.176 32 G HA2 -0.355 nan 3.960 nan 0.000 0.253 32 G HA3 -0.355 nan 3.960 nan 0.000 0.253 32 G C -0.848 173.982 174.900 -0.117 0.000 0.979 32 G CA 0.299 45.322 45.100 -0.128 0.000 0.641 32 G HN 0.006 8.058 8.290 -0.226 0.103 0.530 33 I N 2.411 122.874 120.570 -0.178 0.000 2.322 33 I HA -0.122 nan 4.170 nan 0.000 0.292 33 I C -0.669 175.446 176.117 -0.003 0.000 1.060 33 I CA -1.502 59.752 61.300 -0.077 0.000 1.309 33 I CB -0.855 37.121 38.000 -0.039 0.000 1.415 33 I HN -0.621 7.322 8.210 -0.320 0.074 0.492 34 K N 8.649 129.047 120.400 -0.003 0.000 2.401 34 K HA -0.010 nan 4.320 nan 0.000 0.278 34 K C -1.637 174.962 176.600 -0.000 0.000 1.018 34 K CA 0.274 56.564 56.287 0.004 0.000 0.981 34 K CB 1.113 33.611 32.500 -0.004 0.000 0.933 34 K HN 0.107 8.349 8.250 -0.013 0.000 0.477 35 V N 4.143 124.048 119.914 -0.015 0.000 2.495 35 V HA 0.516 nan 4.120 nan 0.000 0.298 35 V C -0.512 175.554 176.094 -0.048 0.000 1.031 35 V CA -1.190 61.057 62.300 -0.089 0.000 0.871 35 V CB 2.144 33.846 31.823 -0.202 0.000 0.988 35 V HN 0.093 8.287 8.190 0.005 0.000 0.432 36 T N 9.411 123.939 114.554 -0.043 0.000 2.815 36 T HA 0.375 nan 4.350 nan 0.000 0.289 36 T C -1.701 173.021 174.700 0.036 0.000 1.000 36 T CA -0.516 61.588 62.100 0.007 0.000 0.958 36 T CB 1.274 70.154 68.868 0.020 0.000 0.944 36 T HN 0.771 8.969 8.240 -0.069 0.000 0.442 37 V N 7.922 127.869 119.914 0.056 0.000 2.394 37 V HA 0.563 nan 4.120 nan 0.000 0.282 37 V C -1.018 175.126 176.094 0.084 0.000 1.031 37 V CA -0.786 61.569 62.300 0.092 0.000 0.881 37 V CB 0.351 32.233 31.823 0.100 0.000 0.982 37 V HN 0.519 8.739 8.190 0.051 0.000 0.451 38 E N 5.140 125.405 120.200 0.108 0.000 2.369 38 E HA 0.491 nan 4.350 nan 0.000 0.270 38 E C -2.101 174.415 176.600 -0.139 0.000 0.909 38 E CA -2.072 54.285 56.400 -0.072 0.000 0.775 38 E CB 4.654 34.318 29.700 -0.060 0.000 1.270 38 E HN 0.693 9.179 8.360 0.211 0.000 0.445 39 H N -2.178 116.680 119.070 -0.353 0.000 2.439 39 H HA 0.341 nan 4.556 nan 0.000 0.228 39 H C -2.232 172.871 175.328 -0.376 0.000 1.423 39 H CA -3.898 51.936 56.048 -0.356 0.000 1.386 39 H CB -1.119 28.370 29.762 -0.455 0.000 1.641 39 H HN 0.296 8.051 8.280 -0.874 0.000 0.508 40 P HA -0.145 nan 4.420 nan 0.000 0.268 40 P C -0.767 176.352 177.300 -0.301 0.000 1.208 40 P CA -0.462 62.303 63.100 -0.558 0.000 0.777 40 P CB 0.550 31.697 31.700 -0.922 0.000 0.875 41 D N 1.173 121.447 120.400 -0.211 0.000 2.389 41 D HA -0.164 nan 4.640 nan 0.000 0.247 41 D C -0.108 176.136 176.300 -0.093 0.000 1.128 41 D CA 0.852 54.792 54.000 -0.100 0.000 0.884 41 D CB 0.488 41.242 40.800 -0.077 0.000 1.194 41 D HN 0.047 8.276 8.370 -0.234 0.000 0.441 42 K N 1.221 121.601 120.400 -0.032 0.000 3.071 42 K HA -0.358 nan 4.320 nan 0.000 0.265 42 K C 0.772 177.327 176.600 -0.075 0.000 1.060 42 K CA 1.088 57.352 56.287 -0.039 0.000 0.767 42 K CB -2.687 29.791 32.500 -0.036 0.000 1.241 42 K HN 0.534 8.790 8.250 0.010 0.000 0.486 43 L N -3.664 117.519 121.223 -0.066 0.000 2.265 43 L HA -0.301 nan 4.340 nan 0.000 0.215 43 L C 0.570 177.454 176.870 0.023 0.000 1.117 43 L CA 3.595 58.415 54.840 -0.033 0.000 0.782 43 L CB -0.812 41.251 42.059 0.007 0.000 0.914 43 L HN -0.496 7.716 8.230 -0.015 0.010 0.441 44 E N -1.243 118.791 120.200 -0.276 0.000 2.347 44 E HA -0.321 nan 4.350 nan 0.000 0.196 44 E C 0.763 177.307 176.600 -0.094 0.000 1.008 44 E CA 2.416 58.554 56.400 -0.436 0.000 0.852 44 E CB -1.323 27.552 29.700 -1.375 0.000 0.783 44 E HN 0.313 8.422 8.360 -0.363 0.033 0.505 45 E N -0.895 119.263 120.200 -0.069 0.000 2.201 45 E HA 0.010 nan 4.350 nan 0.000 0.193 45 E C 1.941 178.559 176.600 0.030 0.000 0.957 45 E CA 1.203 57.600 56.400 -0.004 0.000 0.858 45 E CB 0.787 30.472 29.700 -0.025 0.000 0.816 45 E HN -0.384 7.761 8.360 -0.108 0.149 0.475 46 K N 0.015 120.445 120.400 0.050 0.000 2.097 46 K HA -0.269 nan 4.320 nan 0.000 0.205 46 K C 1.940 178.643 176.600 0.171 0.000 1.050 46 K CA 3.107 59.452 56.287 0.096 0.000 0.938 46 K CB 0.008 32.555 32.500 0.078 0.000 0.718 46 K HN -0.198 8.065 8.250 0.022 0.000 0.442 47 F N 0.860 120.877 119.950 0.112 0.000 2.043 47 F HA -0.249 nan 4.527 nan 0.000 0.297 47 F C -2.008 173.658 175.800 -0.222 0.000 1.121 47 F CA 5.102 63.078 58.000 -0.040 0.000 1.199 47 F CB -2.243 36.605 39.000 -0.253 0.000 0.968 47 F HN 0.049 8.549 8.300 0.334 0.000 0.478 48 P HA -0.263 nan 4.420 nan 0.000 0.218 48 P C 1.866 178.983 177.300 -0.306 0.000 1.148 48 P CA 2.983 65.847 63.100 -0.393 0.000 0.822 48 P CB -0.760 30.911 31.700 -0.049 0.000 0.784 49 Q N -2.442 117.244 119.800 -0.190 0.000 2.016 49 Q HA -0.259 nan 4.340 nan 0.000 0.200 49 Q C 2.558 178.454 176.000 -0.175 0.000 0.978 49 Q CA 2.950 58.671 55.803 -0.136 0.000 0.833 49 Q CB -0.255 28.444 28.738 -0.066 0.000 0.895 49 Q HN -0.590 7.494 8.270 -0.132 0.106 0.427 50 V N -6.594 113.206 119.914 -0.190 0.000 2.453 50 V HA -0.067 nan 4.120 nan 0.000 0.247 50 V C 1.683 177.584 176.094 -0.322 0.000 1.048 50 V CA 2.592 64.776 62.300 -0.192 0.000 1.049 50 V CB -0.742 31.024 31.823 -0.096 0.000 0.672 50 V HN -0.352 7.744 8.190 -0.158 0.000 0.457 51 A N -0.579 121.899 122.820 -0.570 0.000 2.015 51 A HA -0.251 nan 4.320 nan 0.000 0.219 51 A C 2.000 179.348 177.584 -0.394 0.000 1.163 51 A CA 2.974 54.624 52.037 -0.645 0.000 0.646 51 A CB -1.006 17.234 19.000 -1.267 0.000 0.806 51 A HN 0.502 8.231 8.150 -0.701 0.000 0.448 52 A N -1.630 120.994 122.820 -0.328 0.000 2.019 52 A HA -0.194 nan 4.320 nan 0.000 0.219 52 A C 0.966 178.458 177.584 -0.154 0.000 1.164 52 A CA 2.588 54.502 52.037 -0.205 0.000 0.644 52 A CB -0.310 18.592 19.000 -0.163 0.000 0.805 52 A HN -0.128 7.776 8.150 -0.364 0.027 0.449 53 T N -7.249 107.211 114.554 -0.157 0.000 3.086 53 T HA 0.155 nan 4.350 nan 0.000 0.250 53 T C 0.869 175.501 174.700 -0.114 0.000 1.074 53 T CA -0.987 61.044 62.100 -0.115 0.000 0.988 53 T CB -0.145 68.665 68.868 -0.097 0.000 0.988 53 T HN -0.376 7.599 8.240 -0.190 0.151 0.530 54 G N 1.899 110.612 108.800 -0.144 0.000 2.149 54 G HA2 -0.453 nan 3.960 nan 0.000 0.235 54 G HA3 -0.453 nan 3.960 nan 0.000 0.235 54 G C -1.921 172.900 174.900 -0.133 0.000 1.018 54 G CA 0.288 45.311 45.100 -0.128 0.000 0.728 54 G HN -0.228 7.762 8.290 -0.180 0.192 0.508 55 D N 0.799 121.096 120.400 -0.170 0.000 2.689 55 D HA 0.317 nan 4.640 nan 0.000 0.255 55 D C -0.985 175.163 176.300 -0.253 0.000 1.113 55 D CA -1.011 52.890 54.000 -0.166 0.000 1.115 55 D CB 3.024 43.751 40.800 -0.122 0.000 1.334 55 D HN -0.562 7.687 8.370 -0.201 0.000 0.621 56 G N -2.139 106.501 108.800 -0.267 0.000 2.548 56 G HA2 -0.146 nan 3.960 nan 0.000 0.208 56 G HA3 -0.146 nan 3.960 nan 0.000 0.208 56 G C -3.072 171.485 174.900 -0.572 0.000 1.308 56 G CA -0.797 43.994 45.100 -0.515 0.000 0.924 56 G HN -0.103 8.082 8.290 -0.176 0.000 0.540 57 P HA 0.268 nan 4.420 nan 0.000 0.278 57 P C -1.731 175.386 177.300 -0.305 0.000 1.258 57 P CA -0.894 61.815 63.100 -0.652 0.000 0.811 57 P CB 1.323 32.413 31.700 -1.017 0.000 1.063 58 D N -1.698 118.583 120.400 -0.198 0.000 2.194 58 D HA 0.060 nan 4.640 nan 0.000 0.204 58 D C 0.303 176.542 176.300 -0.102 0.000 0.964 58 D CA 3.611 57.540 54.000 -0.119 0.000 0.846 58 D CB 1.003 41.748 40.800 -0.091 0.000 0.962 58 D HN -0.027 8.230 8.370 -0.189 0.000 0.490 59 I N -3.389 117.121 120.570 -0.101 0.000 2.545 59 I HA 0.569 nan 4.170 nan 0.000 0.292 59 I C -2.345 173.743 176.117 -0.048 0.000 1.040 59 I CA -0.934 60.325 61.300 -0.069 0.000 1.068 59 I CB 3.920 41.935 38.000 0.026 0.000 1.251 59 I HN -0.434 7.709 8.210 -0.112 0.000 0.424 60 I N 4.492 124.966 120.570 -0.159 0.000 2.498 60 I HA 0.752 nan 4.170 nan 0.000 0.290 60 I C -2.393 173.787 176.117 0.104 0.000 1.032 60 I CA -2.235 59.031 61.300 -0.058 0.000 1.073 60 I CB 3.774 41.415 38.000 -0.598 0.000 1.251 60 I HN 0.641 8.707 8.210 -0.241 0.000 0.426 61 F N 7.891 128.017 119.950 0.293 0.000 2.436 61 F HA 0.720 nan 4.527 nan 0.000 0.340 61 F C -1.701 174.387 175.800 0.480 0.000 1.113 61 F CA -1.003 57.205 58.000 0.347 0.000 1.022 61 F CB 2.467 41.596 39.000 0.214 0.000 1.128 61 F HN 0.201 8.913 8.300 0.687 0.000 0.466 62 W N 2.747 124.249 121.300 0.337 0.000 3.057 62 W HA 0.110 nan 4.660 nan 0.000 0.328 62 W C -2.685 173.748 176.519 -0.143 0.000 1.232 62 W CA 0.074 57.519 57.345 0.166 0.000 1.187 62 W CB 3.332 33.004 29.460 0.353 0.000 1.417 62 W HN 0.120 8.549 8.180 0.415 0.000 0.569 63 A N 1.780 124.287 122.820 -0.522 0.000 2.507 63 A HA -0.056 nan 4.320 nan 0.000 0.235 63 A C 0.894 178.327 177.584 -0.252 0.000 1.070 63 A CA 1.310 53.176 52.037 -0.285 0.000 0.768 63 A CB 0.556 19.375 19.000 -0.303 0.000 1.011 63 A HN 0.392 7.721 8.150 -1.368 0.000 0.502 64 H N -1.300 117.552 119.070 -0.364 0.000 2.543 64 H HA -0.301 nan 4.556 nan 0.000 0.286 64 H C 1.228 176.457 175.328 -0.164 0.000 1.037 64 H CA 2.653 58.443 56.048 -0.431 0.000 1.250 64 H CB -0.729 28.887 29.762 -0.243 0.000 1.373 64 H HN 0.166 8.576 8.280 0.218 0.000 0.580 65 D N -0.004 120.020 120.400 -0.626 0.000 2.218 65 D HA -0.250 nan 4.640 nan 0.000 0.204 65 D C 1.046 177.261 176.300 -0.142 0.000 0.976 65 D CA 2.607 56.365 54.000 -0.403 0.000 0.853 65 D CB -0.961 39.700 40.800 -0.232 0.000 0.939 65 D HN 0.375 8.328 8.370 -0.589 0.063 0.481 66 R N -2.242 118.240 120.500 -0.031 0.000 2.240 66 R HA 0.003 nan 4.340 nan 0.000 0.203 66 R C 1.908 177.977 176.300 -0.385 0.000 1.011 66 R CA 0.788 56.767 56.100 -0.203 0.000 1.007 66 R CB -0.199 29.944 30.300 -0.262 0.000 0.911 66 R HN -0.795 7.494 8.270 0.072 0.025 0.468 67 F N -0.618 119.092 119.950 -0.401 0.000 2.259 67 F HA -0.086 nan 4.527 nan 0.000 0.298 67 F C 1.824 177.416 175.800 -0.347 0.000 1.088 67 F CA 1.637 59.458 58.000 -0.298 0.000 1.358 67 F CB -1.062 37.914 39.000 -0.040 0.000 1.040 67 F HN -0.489 7.763 8.300 0.202 0.170 0.505 68 G N -0.787 107.850 108.800 -0.271 0.000 2.422 68 G HA2 -0.409 nan 3.960 nan 0.000 0.218 68 G HA3 -0.409 nan 3.960 nan 0.000 0.218 68 G C 1.209 175.741 174.900 -0.614 0.000 1.146 68 G CA 2.363 46.997 45.100 -0.778 0.000 0.769 68 G HN -0.381 7.813 8.290 -0.159 0.000 0.547 69 G N 1.224 109.802 108.800 -0.369 0.000 2.418 69 G HA2 -0.261 nan 3.960 nan 0.000 0.217 69 G HA3 -0.261 nan 3.960 nan 0.000 0.217 69 G C 1.203 176.059 174.900 -0.073 0.000 1.158 69 G CA 1.674 46.644 45.100 -0.217 0.000 0.771 69 G HN -0.052 8.022 8.290 -0.361 0.000 0.545 70 Y N 1.654 121.900 120.300 -0.090 0.000 2.200 70 Y HA -0.282 nan 4.550 nan 0.000 0.290 70 Y C 2.018 177.875 175.900 -0.071 0.000 1.137 70 Y CA 0.404 58.473 58.100 -0.051 0.000 1.163 70 Y CB -1.049 37.373 38.460 -0.063 0.000 0.988 70 Y HN -0.739 7.213 8.280 -0.419 0.076 0.518 71 A N -2.024 120.808 122.820 0.020 0.000 1.930 71 A HA -0.314 nan 4.320 nan 0.000 0.217 71 A C 2.779 180.391 177.584 0.048 0.000 1.175 71 A CA 2.934 54.979 52.037 0.013 0.000 0.627 71 A CB -1.064 17.918 19.000 -0.030 0.000 0.815 71 A HN 0.456 8.561 8.150 -0.075 0.000 0.443 72 Q N 0.595 120.383 119.800 -0.020 0.000 2.124 72 Q HA -0.240 nan 4.340 nan 0.000 0.202 72 Q C 1.855 177.894 176.000 0.065 0.000 0.977 72 Q CA 2.227 58.080 55.803 0.082 0.000 0.850 72 Q CB -0.018 28.746 28.738 0.043 0.000 0.901 72 Q HN 0.180 8.338 8.270 -0.167 0.011 0.429 73 S N -2.145 113.582 115.700 0.045 0.000 2.603 73 S HA -0.000 nan 4.470 nan 0.000 0.220 73 S C -0.119 174.490 174.600 0.016 0.000 0.967 73 S CA -0.016 58.201 58.200 0.029 0.000 0.920 73 S CB 0.434 63.648 63.200 0.024 0.000 0.773 73 S HN -0.600 7.628 8.310 0.047 0.110 0.529 74 G N 0.276 109.096 108.800 0.034 0.000 2.160 74 G HA2 -0.336 nan 3.960 nan 0.000 0.244 74 G HA3 -0.336 nan 3.960 nan 0.000 0.244 74 G C 0.151 175.052 174.900 0.001 0.000 1.022 74 G CA 0.956 46.069 45.100 0.023 0.000 0.741 74 G HN -0.369 7.738 8.290 0.054 0.216 0.508 75 L N -3.451 117.779 121.223 0.011 0.000 2.529 75 L HA 0.055 nan 4.340 nan 0.000 0.223 75 L C -0.502 176.399 176.870 0.052 0.000 1.113 75 L CA 0.141 54.969 54.840 -0.020 0.000 0.861 75 L CB 0.528 42.541 42.059 -0.077 0.000 1.012 75 L HN -0.060 8.196 8.230 0.044 0.000 0.461 76 L N -2.562 118.692 121.223 0.053 0.000 2.346 76 L HA 0.384 nan 4.340 nan 0.000 0.274 76 L C -1.045 175.840 176.870 0.026 0.000 1.007 76 L CA -1.849 53.007 54.840 0.027 0.000 0.818 76 L CB 2.355 44.410 42.059 -0.005 0.000 1.284 76 L HN -0.791 7.425 8.230 0.054 0.046 0.424 77 A N 2.739 125.569 122.820 0.018 0.000 2.340 77 A HA 0.121 nan 4.320 nan 0.000 0.268 77 A C -1.360 176.240 177.584 0.028 0.000 1.100 77 A CA -0.661 51.390 52.037 0.022 0.000 0.803 77 A CB 1.003 20.015 19.000 0.020 0.000 1.043 77 A HN 0.658 8.813 8.150 0.009 0.000 0.488 78 E N 1.877 122.094 120.200 0.027 0.000 2.324 78 E HA -0.043 nan 4.350 nan 0.000 0.271 78 E C -0.611 175.988 176.600 -0.001 0.000 1.028 78 E CA -0.335 56.078 56.400 0.022 0.000 0.890 78 E CB 0.715 30.427 29.700 0.021 0.000 1.004 78 E HN 0.110 8.485 8.360 0.026 0.000 0.431 79 I N 2.528 123.077 120.570 -0.034 0.000 2.498 79 I HA 0.362 nan 4.170 nan 0.000 0.301 79 I C -1.482 174.578 176.117 -0.094 0.000 0.984 79 I CA -0.666 60.584 61.300 -0.083 0.000 1.204 79 I CB 1.863 39.706 38.000 -0.263 0.000 1.362 79 I HN -0.085 8.109 8.210 -0.027 0.000 0.471 80 T N -0.425 114.088 114.554 -0.068 0.000 3.305 80 T HA 0.405 nan 4.350 nan 0.000 0.348 80 T C -1.358 173.311 174.700 -0.051 0.000 1.394 80 T CA -3.637 58.418 62.100 -0.075 0.000 1.549 80 T CB -0.468 68.373 68.868 -0.045 0.000 0.962 80 T HN 0.236 8.457 8.240 -0.032 0.000 0.609 81 P HA 0.168 nan 4.420 nan 0.000 0.275 81 P C -1.492 175.822 177.300 0.022 0.000 1.228 81 P CA -0.381 62.745 63.100 0.044 0.000 0.786 81 P CB 0.616 32.456 31.700 0.232 0.000 0.927 82 D N 2.442 122.888 120.400 0.076 0.000 2.360 82 D HA -0.041 nan 4.640 nan 0.000 0.242 82 D C 0.954 177.285 176.300 0.052 0.000 1.184 82 D CA -1.004 53.025 54.000 0.048 0.000 0.930 82 D CB 0.658 41.493 40.800 0.060 0.000 1.161 82 D HN -0.291 8.138 8.370 0.100 0.000 0.447 83 K N 0.754 121.154 120.400 0.000 0.000 2.113 83 K HA -0.394 nan 4.320 nan 0.000 0.208 83 K C 2.155 178.766 176.600 0.018 0.000 1.047 83 K CA 3.630 59.904 56.287 -0.023 0.000 0.928 83 K CB -0.431 32.054 32.500 -0.025 0.000 0.716 83 K HN 0.406 8.652 8.250 -0.007 0.000 0.446 84 A N -1.082 121.771 122.820 0.055 0.000 1.883 84 A HA -0.139 nan 4.320 nan 0.000 0.217 84 A C 1.601 179.243 177.584 0.097 0.000 1.186 84 A CA 2.629 54.706 52.037 0.066 0.000 0.624 84 A CB -0.999 18.048 19.000 0.078 0.000 0.822 84 A HN -0.156 8.013 8.150 0.056 0.014 0.444 85 F N -1.573 118.411 119.950 0.058 0.000 2.186 85 F HA -0.275 nan 4.527 nan 0.000 0.299 85 F C 2.328 178.251 175.800 0.204 0.000 1.090 85 F CA 2.973 61.046 58.000 0.122 0.000 1.307 85 F CB 0.589 39.684 39.000 0.157 0.000 1.019 85 F HN -0.455 8.295 8.300 0.287 -0.278 0.489 86 Q N -0.921 118.958 119.800 0.132 0.000 2.124 86 Q HA -0.375 nan 4.340 nan 0.000 0.202 86 Q C 2.415 178.503 176.000 0.147 0.000 0.977 86 Q CA 3.275 59.139 55.803 0.101 0.000 0.850 86 Q CB -0.268 28.285 28.738 -0.309 0.000 0.901 86 Q HN -0.088 8.194 8.270 0.153 0.080 0.429 87 D N -0.329 120.078 120.400 0.012 0.000 2.351 87 D HA -0.152 nan 4.640 nan 0.000 0.216 87 D C 1.231 177.485 176.300 -0.076 0.000 0.968 87 D CA 2.661 56.656 54.000 -0.008 0.000 0.899 87 D CB -0.835 39.954 40.800 -0.019 0.000 0.907 87 D HN 0.025 8.379 8.370 -0.003 0.013 0.514 88 K N -1.648 118.654 120.400 -0.164 0.000 2.305 88 K HA -0.080 nan 4.320 nan 0.000 0.199 88 K C -0.549 175.865 176.600 -0.310 0.000 1.047 88 K CA 1.503 57.634 56.287 -0.259 0.000 0.976 88 K CB 0.822 33.096 32.500 -0.378 0.000 0.765 88 K HN -0.481 7.473 8.250 -0.191 0.182 0.474 89 L N -2.311 118.768 121.223 -0.241 0.000 2.334 89 L HA 0.383 nan 4.340 nan 0.000 0.270 89 L C 0.115 176.827 176.870 -0.265 0.000 1.018 89 L CA -1.760 52.875 54.840 -0.341 0.000 0.811 89 L CB 1.276 43.023 42.059 -0.520 0.000 1.271 89 L HN -0.746 7.412 8.230 -0.074 0.028 0.443 90 Y N 1.539 121.737 120.300 -0.170 0.000 2.610 90 Y HA -0.072 nan 4.550 nan 0.000 0.332 90 Y C -0.559 175.300 175.900 -0.068 0.000 1.201 90 Y CA 0.392 58.444 58.100 -0.080 0.000 1.465 90 Y CB -1.265 37.140 38.460 -0.092 0.000 1.283 90 Y HN -0.223 7.873 8.280 -0.307 0.000 0.563 91 P HA -0.331 nan 4.420 nan 0.000 0.216 91 P C 0.948 178.398 177.300 0.251 0.000 1.153 91 P CA 2.900 66.190 63.100 0.316 0.000 0.858 91 P CB -0.029 31.831 31.700 0.267 0.000 0.789 92 F N -6.294 113.751 119.950 0.159 0.000 2.365 92 F HA -0.051 nan 4.527 nan 0.000 0.300 92 F C 0.927 176.749 175.800 0.037 0.000 1.090 92 F CA 2.068 60.119 58.000 0.085 0.000 1.408 92 F CB -1.206 37.816 39.000 0.037 0.000 1.060 92 F HN -0.204 8.348 8.300 0.447 0.016 0.534 93 T N -0.898 113.155 114.554 -0.835 0.000 2.857 93 T HA -0.256 nan 4.350 nan 0.000 0.266 93 T C 1.802 176.289 174.700 -0.356 0.000 1.048 93 T CA 2.756 64.414 62.100 -0.736 0.000 1.139 93 T CB -0.792 67.599 68.868 -0.795 0.000 0.874 93 T HN -0.442 7.174 8.240 -0.823 0.130 0.455 94 W N 1.164 122.370 121.300 -0.157 0.000 2.363 94 W HA -0.333 nan 4.660 nan 0.000 0.296 94 W C 2.458 178.955 176.519 -0.036 0.000 1.212 94 W CA 2.250 59.554 57.345 -0.068 0.000 1.260 94 W CB -0.159 29.282 29.460 -0.032 0.000 1.131 94 W HN -0.721 7.310 8.180 -0.117 0.079 0.530 95 D N -1.323 119.202 120.400 0.208 0.000 2.178 95 D HA -0.233 nan 4.640 nan 0.000 0.201 95 D C 2.128 178.490 176.300 0.104 0.000 0.980 95 D CA 3.198 57.291 54.000 0.156 0.000 0.842 95 D CB -0.828 40.065 40.800 0.156 0.000 0.948 95 D HN -0.328 8.056 8.370 0.191 0.100 0.472 96 A N -2.262 120.555 122.820 -0.005 0.000 2.066 96 A HA 0.008 nan 4.320 nan 0.000 0.218 96 A C 0.807 178.407 177.584 0.027 0.000 1.157 96 A CA 2.174 54.135 52.037 -0.128 0.000 0.670 96 A CB 0.240 18.897 19.000 -0.571 0.000 0.804 96 A HN -0.562 7.428 8.150 -0.050 0.130 0.453 97 V N -9.564 110.398 119.914 0.079 0.000 3.271 97 V HA 0.358 nan 4.120 nan 0.000 0.327 97 V C -0.950 175.280 176.094 0.226 0.000 1.389 97 V CA -2.409 59.992 62.300 0.167 0.000 1.156 97 V CB -1.131 30.778 31.823 0.143 0.000 1.103 97 V HN -0.798 7.294 8.190 0.076 0.144 0.453 98 R N 0.996 121.625 120.500 0.215 0.000 2.265 98 R HA 0.347 nan 4.340 nan 0.000 0.319 98 R C -1.539 174.917 176.300 0.260 0.000 1.006 98 R CA -0.360 55.861 56.100 0.202 0.000 0.880 98 R CB 1.718 32.108 30.300 0.150 0.000 1.077 98 R HN -0.808 7.409 8.270 0.193 0.169 0.454 99 Y N 8.051 128.411 120.300 0.100 0.000 2.373 99 Y HA 0.153 nan 4.550 nan 0.000 0.336 99 Y C -1.216 174.726 175.900 0.069 0.000 0.979 99 Y CA -0.548 57.608 58.100 0.093 0.000 1.080 99 Y CB 3.238 41.757 38.460 0.099 0.000 1.190 99 Y HN 1.084 9.414 8.280 0.259 0.105 0.446 100 N N 8.006 126.393 118.700 -0.521 0.000 2.721 100 N HA -0.358 nan 4.740 nan 0.000 0.249 100 N C -0.225 175.205 175.510 -0.133 0.000 1.072 100 N CA 0.875 53.705 53.050 -0.367 0.000 0.710 100 N CB -1.066 37.163 38.487 -0.430 0.000 0.993 100 N HN 0.911 8.935 8.380 -0.593 0.000 0.547 101 G N -6.699 102.064 108.800 -0.062 0.000 2.179 101 G HA2 -0.473 nan 3.960 nan 0.000 0.260 101 G HA3 -0.473 nan 3.960 nan 0.000 0.260 101 G C -1.313 173.589 174.900 0.002 0.000 0.977 101 G CA -0.011 45.077 45.100 -0.020 0.000 0.641 101 G HN 0.130 8.366 8.290 -0.053 0.022 0.533 102 K N -0.145 120.272 120.400 0.029 0.000 2.259 102 K HA 0.349 nan 4.320 nan 0.000 0.249 102 K C -1.282 175.368 176.600 0.083 0.000 0.942 102 K CA -1.605 54.708 56.287 0.043 0.000 0.816 102 K CB 2.692 35.224 32.500 0.053 0.000 1.155 102 K HN -0.325 7.756 8.250 0.034 0.189 0.428 103 L N 1.330 122.581 121.223 0.047 0.000 2.331 103 L HA 0.422 nan 4.340 nan 0.000 0.278 103 L C 0.607 177.527 176.870 0.083 0.000 1.106 103 L CA 0.494 55.382 54.840 0.079 0.000 0.824 103 L CB 0.203 42.268 42.059 0.010 0.000 1.142 103 L HN 0.682 8.914 8.230 0.003 0.000 0.443 104 I N -4.449 116.207 120.570 0.143 0.000 4.240 104 I HA 0.388 nan 4.170 nan 0.000 0.331 104 I C -1.589 174.630 176.117 0.170 0.000 1.381 104 I CA -1.064 60.321 61.300 0.142 0.000 1.136 104 I CB 0.957 39.068 38.000 0.186 0.000 1.137 104 I HN 0.300 8.623 8.210 0.187 0.000 0.411 105 A N -2.271 120.649 122.820 0.166 0.000 2.601 105 A HA 0.287 nan 4.320 nan 0.000 0.291 105 A C -2.316 175.311 177.584 0.072 0.000 1.075 105 A CA -0.211 51.943 52.037 0.195 0.000 0.671 105 A CB 2.336 21.590 19.000 0.423 0.000 1.277 105 A HN -0.902 7.337 8.150 0.149 0.000 0.417 106 Y N -1.140 119.229 120.300 0.115 0.000 2.326 106 Y HA 0.276 nan 4.550 nan 0.000 0.337 106 Y C -2.009 173.809 175.900 -0.136 0.000 1.023 106 Y CA -1.918 56.197 58.100 0.025 0.000 1.143 106 Y CB 1.258 39.745 38.460 0.044 0.000 1.183 106 Y HN 0.299 8.659 8.280 0.309 0.105 0.485 107 P HA 0.239 nan 4.420 nan 0.000 0.276 107 P C -1.442 175.761 177.300 -0.162 0.000 1.235 107 P CA -0.239 62.702 63.100 -0.265 0.000 0.772 107 P CB 0.434 31.824 31.700 -0.516 0.000 0.871 108 I N 1.479 122.004 120.570 -0.074 0.000 3.132 108 I HA 0.178 nan 4.170 nan 0.000 0.255 108 I C -0.539 175.571 176.117 -0.011 0.000 1.118 108 I CA -0.085 61.218 61.300 0.005 0.000 1.463 108 I CB 1.059 39.136 38.000 0.129 0.000 1.356 108 I HN 0.869 8.933 8.210 -0.079 0.098 0.463 109 A N -3.069 119.739 122.820 -0.021 0.000 2.594 109 A HA 0.490 nan 4.320 nan 0.000 0.291 109 A C -2.535 175.036 177.584 -0.021 0.000 1.105 109 A CA -1.023 51.011 52.037 -0.006 0.000 0.694 109 A CB 3.137 22.146 19.000 0.014 0.000 1.291 109 A HN -0.642 7.489 8.150 -0.031 0.000 0.410 110 V N -0.564 119.359 119.914 0.016 0.000 2.448 110 V HA 0.650 nan 4.120 nan 0.000 0.295 110 V C -1.607 174.522 176.094 0.058 0.000 1.025 110 V CA -1.268 61.064 62.300 0.053 0.000 0.859 110 V CB 0.965 32.867 31.823 0.131 0.000 0.988 110 V HN 0.612 8.708 8.190 0.034 0.115 0.431 111 E N 4.478 124.718 120.200 0.066 0.000 2.314 111 E HA 0.585 nan 4.350 nan 0.000 0.272 111 E C -2.539 174.133 176.600 0.120 0.000 0.884 111 E CA -1.969 54.467 56.400 0.059 0.000 0.753 111 E CB 4.238 33.938 29.700 -0.000 0.000 1.213 111 E HN 0.876 9.286 8.360 0.083 0.000 0.432 112 A N 1.484 124.363 122.820 0.098 0.000 2.539 112 A HA 0.427 nan 4.320 nan 0.000 0.296 112 A C -1.319 176.293 177.584 0.046 0.000 1.073 112 A CA -0.916 51.175 52.037 0.088 0.000 0.700 112 A CB 2.452 21.504 19.000 0.086 0.000 1.296 112 A HN 0.120 8.314 8.150 0.074 0.000 0.405 113 L N 0.564 121.766 121.223 -0.035 0.000 2.452 113 L HA 0.057 nan 4.340 nan 0.000 0.267 113 L C -0.445 176.440 176.870 0.025 0.000 1.188 113 L CA 0.481 55.297 54.840 -0.040 0.000 0.821 113 L CB 0.704 42.659 42.059 -0.173 0.000 1.102 113 L HN 0.390 8.560 8.230 -0.099 0.000 0.470 114 S N -1.350 114.390 115.700 0.066 0.000 2.661 114 S HA 0.470 nan 4.470 nan 0.000 0.285 114 S C -2.250 172.368 174.600 0.031 0.000 1.138 114 S CA -1.160 57.083 58.200 0.072 0.000 0.855 114 S CB 3.533 66.830 63.200 0.161 0.000 1.136 114 S HN -0.223 8.138 8.310 0.085 0.000 0.484 115 L N 2.241 123.461 121.223 -0.005 0.000 2.319 115 L HA 0.473 nan 4.340 nan 0.000 0.280 115 L C -1.979 174.932 176.870 0.068 0.000 1.099 115 L CA -0.248 54.564 54.840 -0.047 0.000 0.828 115 L CB 1.102 43.083 42.059 -0.130 0.000 1.150 115 L HN -0.027 8.200 8.230 -0.004 0.000 0.442 116 I N 6.893 127.477 120.570 0.022 0.000 2.404 116 I HA 0.693 nan 4.170 nan 0.000 0.293 116 I C -1.901 174.282 176.117 0.110 0.000 0.992 116 I CA -1.184 60.148 61.300 0.053 0.000 1.149 116 I CB 1.404 39.303 38.000 -0.169 0.000 1.315 116 I HN 0.835 9.002 8.210 -0.072 0.000 0.446 117 Y N 4.205 124.574 120.300 0.114 0.000 2.524 117 Y HA 0.591 nan 4.550 nan 0.000 0.347 117 Y C -2.661 173.484 175.900 0.409 0.000 1.005 117 Y CA -3.511 54.736 58.100 0.244 0.000 1.025 117 Y CB 2.277 40.798 38.460 0.102 0.000 1.275 117 Y HN 0.742 9.148 8.280 0.210 0.000 0.460 118 N N 1.877 120.823 118.700 0.410 0.000 2.415 118 N HA 0.061 nan 4.740 nan 0.000 0.250 118 N C 0.898 176.447 175.510 0.065 0.000 1.127 118 N CA -1.250 51.871 53.050 0.119 0.000 0.945 118 N CB -0.017 38.441 38.487 -0.048 0.000 1.196 118 N HN 0.401 9.112 8.380 0.551 0.000 0.499 119 K N 7.060 127.419 120.400 -0.069 0.000 2.281 119 K HA -0.335 nan 4.320 nan 0.000 0.203 119 K C 0.814 177.430 176.600 0.027 0.000 1.046 119 K CA 2.789 59.065 56.287 -0.018 0.000 0.938 119 K CB -0.108 32.329 32.500 -0.105 0.000 0.737 119 K HN 0.712 8.876 8.250 -0.143 0.000 0.458 120 D N -2.238 118.162 120.400 0.001 0.000 2.194 120 D HA -0.095 nan 4.640 nan 0.000 0.204 120 D C 1.008 177.319 176.300 0.017 0.000 0.964 120 D CA 2.144 56.144 54.000 -0.000 0.000 0.846 120 D CB 0.138 40.924 40.800 -0.023 0.000 0.962 120 D HN -0.373 8.170 8.370 -0.020 -0.185 0.490 121 L N -3.490 117.753 121.223 0.033 0.000 2.249 121 L HA -0.008 nan 4.340 nan 0.000 0.207 121 L C 0.006 176.920 176.870 0.074 0.000 1.090 121 L CA 0.822 55.689 54.840 0.045 0.000 0.802 121 L CB 1.353 43.438 42.059 0.044 0.000 0.947 121 L HN -0.642 7.668 8.230 0.034 -0.060 0.453 122 L N -2.616 118.682 121.223 0.125 0.000 2.485 122 L HA 0.400 nan 4.340 nan 0.000 0.260 122 L C -1.758 175.238 176.870 0.209 0.000 0.998 122 L CA -2.365 52.565 54.840 0.150 0.000 0.883 122 L CB 2.003 44.177 42.059 0.191 0.000 1.196 122 L HN -0.291 8.023 8.230 0.140 0.000 0.443 123 P HA -0.079 nan 4.420 nan 0.000 0.218 123 P C -0.953 176.448 177.300 0.169 0.000 1.148 123 P CA 1.487 64.666 63.100 0.131 0.000 0.822 123 P CB 0.416 32.153 31.700 0.062 0.000 0.784 124 N N -3.266 115.474 118.700 0.067 0.000 2.296 124 N HA 0.293 nan 4.740 nan 0.000 0.294 124 N C -2.409 172.962 175.510 -0.231 0.000 1.033 124 N CA -2.121 50.891 53.050 -0.062 0.000 0.839 124 N CB 2.291 40.744 38.487 -0.058 0.000 1.395 124 N HN -0.381 8.011 8.380 0.048 0.017 0.479 125 P HA 0.298 nan 4.420 nan 0.000 0.277 125 P C -2.542 174.563 177.300 -0.325 0.000 1.240 125 P CA -1.179 61.558 63.100 -0.605 0.000 0.798 125 P CB -0.453 30.636 31.700 -1.018 0.000 0.979 126 P HA 0.029 nan 4.420 nan 0.000 0.268 126 P C -1.243 175.938 177.300 -0.199 0.000 1.205 126 P CA -0.484 62.505 63.100 -0.185 0.000 0.771 126 P CB 1.029 32.629 31.700 -0.167 0.000 0.858 127 K N -2.068 118.247 120.400 -0.141 0.000 2.356 127 K HA 0.076 nan 4.320 nan 0.000 0.195 127 K C -0.191 176.345 176.600 -0.107 0.000 1.037 127 K CA 0.731 56.943 56.287 -0.126 0.000 1.014 127 K CB 0.542 32.989 32.500 -0.090 0.000 0.815 127 K HN 0.282 8.605 8.250 -0.111 -0.140 0.507 128 T N -4.218 110.284 114.554 -0.088 0.000 2.916 128 T HA 0.461 nan 4.350 nan 0.000 0.292 128 T C 0.455 175.152 174.700 -0.004 0.000 1.055 128 T CA -1.769 60.318 62.100 -0.022 0.000 1.009 128 T CB 2.109 70.986 68.868 0.015 0.000 1.118 128 T HN -0.589 7.767 8.240 -0.089 -0.169 0.497 129 W N 2.283 123.552 121.300 -0.051 0.000 2.402 129 W HA -0.176 nan 4.660 nan 0.000 0.286 129 W C 1.759 178.324 176.519 0.076 0.000 1.221 129 W CA 3.681 61.004 57.345 -0.037 0.000 1.257 129 W CB 0.279 29.594 29.460 -0.242 0.000 1.120 129 W HN 0.900 9.270 8.180 0.316 0.000 0.551 130 E N -2.305 118.040 120.200 0.242 0.000 2.204 130 E HA -0.368 nan 4.350 nan 0.000 0.195 130 E C 1.222 177.964 176.600 0.236 0.000 0.990 130 E CA 3.358 59.926 56.400 0.279 0.000 0.821 130 E CB -0.739 29.040 29.700 0.132 0.000 0.750 130 E HN 0.300 8.735 8.360 0.172 0.028 0.477 131 E N -3.250 117.034 120.200 0.140 0.000 2.478 131 E HA -0.084 nan 4.350 nan 0.000 0.194 131 E C 1.368 178.002 176.600 0.057 0.000 1.045 131 E CA 0.874 57.319 56.400 0.074 0.000 0.868 131 E CB -0.095 29.619 29.700 0.022 0.000 0.885 131 E HN -0.607 7.792 8.360 0.116 0.030 0.505 132 I N 1.777 122.409 120.570 0.103 0.000 2.226 132 I HA -0.300 nan 4.170 nan 0.000 0.245 132 I C -0.949 175.133 176.117 -0.060 0.000 1.100 132 I CA 5.482 66.812 61.300 0.050 0.000 1.374 132 I CB -2.314 35.764 38.000 0.130 0.000 1.057 132 I HN -0.487 7.673 8.210 0.191 0.164 0.413 133 P HA -0.245 nan 4.420 nan 0.000 0.216 133 P C 0.767 177.914 177.300 -0.256 0.000 1.153 133 P CA 3.530 66.320 63.100 -0.515 0.000 0.858 133 P CB -0.820 30.698 31.700 -0.304 0.000 0.789 134 A N -3.448 119.326 122.820 -0.076 0.000 1.929 134 A HA -0.130 nan 4.320 nan 0.000 0.216 134 A C 2.268 179.848 177.584 -0.007 0.000 1.176 134 A CA 2.757 54.785 52.037 -0.014 0.000 0.628 134 A CB -0.783 18.223 19.000 0.010 0.000 0.816 134 A HN -0.556 7.569 8.150 -0.041 0.000 0.444 135 L N -1.854 119.360 121.223 -0.015 0.000 2.046 135 L HA -0.497 nan 4.340 nan 0.000 0.208 135 L C 1.917 178.795 176.870 0.014 0.000 1.077 135 L CA 3.020 57.860 54.840 0.001 0.000 0.747 135 L CB -0.582 41.476 42.059 -0.002 0.000 0.896 135 L HN -0.484 7.657 8.230 -0.022 0.075 0.432 136 D N -1.154 119.245 120.400 -0.001 0.000 2.144 136 D HA -0.294 nan 4.640 nan 0.000 0.199 136 D C 2.168 178.519 176.300 0.085 0.000 0.984 136 D CA 3.596 57.626 54.000 0.050 0.000 0.834 136 D CB -0.029 40.810 40.800 0.066 0.000 0.955 136 D HN 0.031 8.365 8.370 -0.050 0.006 0.465 137 K N -1.489 118.958 120.400 0.079 0.000 2.063 137 K HA -0.390 nan 4.320 nan 0.000 0.208 137 K C 2.427 179.062 176.600 0.058 0.000 1.048 137 K CA 3.463 59.805 56.287 0.091 0.000 0.928 137 K CB 0.106 32.658 32.500 0.087 0.000 0.713 137 K HN -0.441 7.748 8.250 0.037 0.084 0.442 138 E N -1.411 118.814 120.200 0.042 0.000 2.107 138 E HA -0.235 nan 4.350 nan 0.000 0.191 138 E C 1.766 178.386 176.600 0.034 0.000 0.982 138 E CA 2.374 58.794 56.400 0.033 0.000 0.809 138 E CB -0.354 29.361 29.700 0.025 0.000 0.756 138 E HN -0.645 7.738 8.360 0.037 0.000 0.459 139 L N -1.503 119.744 121.223 0.039 0.000 2.141 139 L HA -0.245 nan 4.340 nan 0.000 0.209 139 L C 2.335 179.230 176.870 0.041 0.000 1.094 139 L CA 2.580 57.444 54.840 0.040 0.000 0.763 139 L CB 0.044 42.132 42.059 0.048 0.000 0.908 139 L HN -0.107 8.148 8.230 0.041 0.000 0.437 140 K N -1.486 118.944 120.400 0.050 0.000 2.148 140 K HA -0.265 nan 4.320 nan 0.000 0.204 140 K C 2.527 179.146 176.600 0.033 0.000 1.050 140 K CA 2.446 58.760 56.287 0.046 0.000 0.942 140 K CB -0.799 31.735 32.500 0.057 0.000 0.724 140 K HN 0.224 8.492 8.250 0.058 0.016 0.446 141 A N -1.773 121.066 122.820 0.031 0.000 2.209 141 A HA -0.062 nan 4.320 nan 0.000 0.212 141 A C 0.648 178.243 177.584 0.019 0.000 1.158 141 A CA 2.201 54.252 52.037 0.023 0.000 0.742 141 A CB -0.643 18.371 19.000 0.023 0.000 0.790 141 A HN -0.439 7.610 8.150 0.036 0.123 0.472 142 K N -3.132 117.280 120.400 0.020 0.000 2.413 142 K HA 0.105 nan 4.320 nan 0.000 0.204 142 K C -0.288 176.319 176.600 0.013 0.000 1.041 142 K CA -0.764 55.532 56.287 0.015 0.000 1.082 142 K CB 0.294 32.803 32.500 0.015 0.000 0.871 142 K HN -0.283 7.763 8.250 0.025 0.219 0.535 143 G N -1.202 107.608 108.800 0.016 0.000 2.176 143 G HA2 -0.442 nan 3.960 nan 0.000 0.253 143 G HA3 -0.442 nan 3.960 nan 0.000 0.253 143 G C -0.296 174.614 174.900 0.017 0.000 0.979 143 G CA 0.646 45.754 45.100 0.014 0.000 0.641 143 G HN -0.319 7.802 8.290 0.019 0.181 0.530 144 K N 0.066 120.480 120.400 0.023 0.000 2.393 144 K HA 0.754 nan 4.320 nan 0.000 0.241 144 K C -1.310 175.318 176.600 0.047 0.000 1.055 144 K CA -2.279 54.027 56.287 0.030 0.000 0.951 144 K CB 2.473 34.990 32.500 0.028 0.000 1.285 144 K HN -0.358 7.844 8.250 0.025 0.063 0.500 145 S N -3.110 112.627 115.700 0.061 0.000 2.667 145 S HA 0.492 nan 4.470 nan 0.000 0.292 145 S C -0.146 174.510 174.600 0.093 0.000 1.126 145 S CA -1.808 56.441 58.200 0.081 0.000 0.881 145 S CB 3.694 66.946 63.200 0.086 0.000 1.132 145 S HN -0.167 8.179 8.310 0.060 0.000 0.492 146 A N -0.062 122.818 122.820 0.099 0.000 1.903 146 A HA 0.195 nan 4.320 nan 0.000 0.213 146 A C -1.836 175.820 177.584 0.120 0.000 1.185 146 A CA 2.490 54.583 52.037 0.094 0.000 0.628 146 A CB 0.705 19.742 19.000 0.062 0.000 0.830 146 A HN 0.662 9.192 8.150 0.106 -0.317 0.446 147 L N -5.413 115.897 121.223 0.145 0.000 2.482 147 L HA 0.442 nan 4.340 nan 0.000 0.263 147 L C -1.815 175.190 176.870 0.224 0.000 0.957 147 L CA 0.158 55.109 54.840 0.184 0.000 0.836 147 L CB 3.274 45.445 42.059 0.188 0.000 1.324 147 L HN -0.569 7.748 8.230 0.145 0.000 0.406 148 M N 5.838 125.581 119.600 0.238 0.000 2.271 148 M HA 0.325 nan 4.480 nan 0.000 0.285 148 M C -2.162 174.285 176.300 0.245 0.000 1.059 148 M CA -0.082 55.329 55.300 0.185 0.000 0.940 148 M CB 3.531 36.193 32.600 0.103 0.000 1.636 148 M HN 0.301 8.724 8.290 0.222 0.000 0.460 149 F N -1.474 118.469 119.950 -0.012 0.000 2.711 149 F HA 0.268 nan 4.527 nan 0.000 0.313 149 F C -2.699 173.015 175.800 -0.143 0.000 1.141 149 F CA -2.290 55.666 58.000 -0.073 0.000 0.941 149 F CB 1.995 41.022 39.000 0.045 0.000 1.349 149 F HN -0.280 7.965 8.300 -0.091 0.000 0.464 150 N N 0.263 118.766 118.700 -0.329 0.000 2.416 150 N HA -0.158 nan 4.740 nan 0.000 0.271 150 N C -0.066 175.225 175.510 -0.365 0.000 1.245 150 N CA 0.298 53.049 53.050 -0.499 0.000 0.940 150 N CB -0.597 37.310 38.487 -0.967 0.000 1.175 150 N HN 0.370 8.576 8.380 -0.289 0.000 0.483 151 L N 3.177 124.197 121.223 -0.338 0.000 2.592 151 L HA 0.060 nan 4.340 nan 0.000 0.227 151 L C 0.772 177.606 176.870 -0.060 0.000 1.127 151 L CA 0.161 54.865 54.840 -0.226 0.000 0.884 151 L CB -0.209 41.681 42.059 -0.281 0.000 1.065 151 L HN -0.062 7.975 8.230 -0.322 0.000 0.457 152 Q N -3.395 116.376 119.800 -0.048 0.000 2.398 152 Q HA -0.078 nan 4.340 nan 0.000 0.204 152 Q C -0.111 175.937 176.000 0.080 0.000 0.932 152 Q CA 0.426 56.233 55.803 0.007 0.000 0.916 152 Q CB 0.752 29.486 28.738 -0.006 0.000 1.024 152 Q HN -0.607 7.809 8.270 -0.103 -0.207 0.504 153 E N -2.022 118.278 120.200 0.167 0.000 2.145 153 E HA 0.427 nan 4.350 nan 0.000 0.270 153 E C -1.081 175.763 176.600 0.406 0.000 0.906 153 E CA -3.472 53.100 56.400 0.287 0.000 0.761 153 E CB 0.846 30.804 29.700 0.430 0.000 1.116 153 E HN -0.777 7.736 8.360 0.136 -0.071 0.408 154 P HA -0.146 nan 4.420 nan 0.000 0.221 154 P C 0.340 178.008 177.300 0.612 0.000 1.145 154 P CA 1.748 65.117 63.100 0.449 0.000 0.795 154 P CB -0.033 31.942 31.700 0.458 0.000 0.775 155 Y N -0.494 119.953 120.300 0.245 0.000 2.193 155 Y HA -0.407 nan 4.550 nan 0.000 0.285 155 Y C 0.585 176.605 175.900 0.201 0.000 1.166 155 Y CA 3.210 61.398 58.100 0.147 0.000 1.181 155 Y CB -0.318 38.008 38.460 -0.224 0.000 0.976 155 Y HN -0.110 8.321 8.280 0.323 0.043 0.520 156 F N -5.962 114.205 119.950 0.363 0.000 2.416 156 F HA -0.088 nan 4.527 nan 0.000 0.296 156 F C 0.838 176.877 175.800 0.397 0.000 1.099 156 F CA 2.688 60.890 58.000 0.337 0.000 1.427 156 F CB 0.441 39.740 39.000 0.499 0.000 1.079 156 F HN -0.604 8.145 8.300 0.784 0.021 0.536 157 T N -5.886 109.008 114.554 0.567 0.000 3.037 157 T HA 0.079 nan 4.350 nan 0.000 0.251 157 T C 1.480 176.324 174.700 0.240 0.000 1.079 157 T CA 0.194 62.539 62.100 0.408 0.000 1.067 157 T CB 0.013 69.079 68.868 0.329 0.000 0.948 157 T HN -0.894 7.588 8.240 0.572 0.101 0.496 158 W N 3.525 124.927 121.300 0.169 0.000 2.338 158 W HA -0.165 nan 4.660 nan 0.000 0.304 158 W C -1.740 174.760 176.519 -0.032 0.000 1.212 158 W CA 4.015 61.422 57.345 0.103 0.000 1.264 158 W CB -1.836 27.771 29.460 0.245 0.000 1.142 158 W HN 0.141 8.663 8.180 0.571 0.000 0.512 159 P HA -0.305 nan 4.420 nan 0.000 0.216 159 P C 1.345 178.486 177.300 -0.264 0.000 1.150 159 P CA 3.070 66.075 63.100 -0.160 0.000 0.837 159 P CB -0.551 31.146 31.700 -0.006 0.000 0.786 160 L N -2.665 118.368 121.223 -0.317 0.000 2.109 160 L HA -0.182 nan 4.340 nan 0.000 0.207 160 L C 1.394 177.914 176.870 -0.582 0.000 1.086 160 L CA 2.713 57.201 54.840 -0.587 0.000 0.760 160 L CB -0.100 41.434 42.059 -0.876 0.000 0.910 160 L HN -0.773 7.318 8.230 -0.210 0.013 0.437 161 I N -1.909 118.326 120.570 -0.558 0.000 2.315 161 I HA -0.540 nan 4.170 nan 0.000 0.248 161 I C 1.531 177.224 176.117 -0.707 0.000 1.117 161 I CA 3.792 64.736 61.300 -0.593 0.000 1.404 161 I CB -0.097 37.536 38.000 -0.611 0.000 1.071 161 I HN -0.683 7.155 8.210 -0.488 0.079 0.419 162 A N -2.374 119.879 122.820 -0.944 0.000 2.123 162 A HA -0.125 nan 4.320 nan 0.000 0.214 162 A C 1.761 179.154 177.584 -0.319 0.000 1.152 162 A CA 2.301 53.908 52.037 -0.716 0.000 0.728 162 A CB -0.940 17.548 19.000 -0.855 0.000 0.814 162 A HN 0.169 7.675 8.150 -1.047 0.016 0.464 163 A N -0.786 121.881 122.820 -0.255 0.000 1.917 163 A HA -0.270 nan 4.320 nan 0.000 0.219 163 A C 0.432 178.006 177.584 -0.016 0.000 1.182 163 A CA 3.060 55.049 52.037 -0.079 0.000 0.633 163 A CB -0.573 18.434 19.000 0.012 0.000 0.819 163 A HN -0.447 7.334 8.150 -0.349 0.160 0.448 164 D N -4.659 115.750 120.400 0.014 0.000 2.559 164 D HA 0.080 nan 4.640 nan 0.000 0.234 164 D C -0.022 176.277 176.300 -0.002 0.000 1.226 164 D CA -1.368 52.637 54.000 0.009 0.000 0.830 164 D CB 0.309 41.125 40.800 0.026 0.000 1.028 164 D HN -0.345 8.024 8.370 -0.002 0.000 0.492 165 G N -1.988 106.807 108.800 -0.008 0.000 2.551 165 G HA2 -0.109 nan 3.960 nan 0.000 0.186 165 G HA3 -0.109 nan 3.960 nan 0.000 0.186 165 G C 0.381 175.339 174.900 0.096 0.000 1.002 165 G CA -0.255 44.877 45.100 0.054 0.000 0.723 165 G HN -0.575 7.633 8.290 -0.042 0.057 0.481 166 G N 1.854 110.621 108.800 -0.055 0.000 2.432 166 G HA2 -0.046 nan 3.960 nan 0.000 0.239 166 G HA3 -0.046 nan 3.960 nan 0.000 0.239 166 G C -1.666 173.294 174.900 0.100 0.000 1.291 166 G CA 0.301 45.332 45.100 -0.115 0.000 0.863 166 G HN -0.583 7.631 8.290 -0.125 0.000 0.560 167 Y N -2.467 117.941 120.300 0.179 0.000 2.638 167 Y HA 0.266 nan 4.550 nan 0.000 0.335 167 Y C -1.548 174.513 175.900 0.268 0.000 1.155 167 Y CA -1.969 56.313 58.100 0.304 0.000 1.046 167 Y CB 1.233 39.789 38.460 0.159 0.000 1.303 167 Y HN -0.531 7.549 8.280 -0.152 0.108 0.460 168 A N 1.633 124.571 122.820 0.195 0.000 1.865 168 A HA -0.010 nan 4.320 nan 0.000 0.216 168 A C -1.194 176.022 177.584 -0.614 0.000 1.315 168 A CA 1.690 53.376 52.037 -0.585 0.000 0.605 168 A CB 0.660 18.899 19.000 -1.270 0.000 0.984 168 A HN 0.531 8.885 8.150 0.340 0.000 0.470 169 F N -4.683 115.353 119.950 0.144 0.000 2.520 169 F HA 0.328 nan 4.527 nan 0.000 0.322 169 F C -1.230 174.838 175.800 0.447 0.000 1.103 169 F CA -1.732 56.430 58.000 0.270 0.000 0.926 169 F CB 3.379 42.430 39.000 0.085 0.000 1.154 169 F HN -0.769 7.536 8.300 0.008 0.000 0.453 170 K N 3.403 124.133 120.400 0.550 0.000 2.412 170 K HA -0.063 nan 4.320 nan 0.000 0.284 170 K C -1.637 175.170 176.600 0.345 0.000 1.046 170 K CA -0.285 56.156 56.287 0.257 0.000 0.999 170 K CB 0.695 33.300 32.500 0.174 0.000 0.941 170 K HN 0.400 9.002 8.250 0.585 0.000 0.474 171 Y N 7.179 127.544 120.300 0.107 0.000 2.320 171 Y HA 0.403 nan 4.550 nan 0.000 0.334 171 Y C -1.207 174.629 175.900 -0.106 0.000 1.055 171 Y CA -1.021 57.019 58.100 -0.099 0.000 1.143 171 Y CB 1.279 39.604 38.460 -0.225 0.000 1.193 171 Y HN 0.040 8.479 8.280 0.264 0.000 0.477 172 E N 7.343 127.117 120.200 -0.711 0.000 2.388 172 E HA 0.080 nan 4.350 nan 0.000 0.289 172 E C -1.628 174.661 176.600 -0.519 0.000 0.944 172 E CA 0.125 56.244 56.400 -0.469 0.000 0.792 172 E CB 2.374 31.949 29.700 -0.209 0.000 1.239 172 E HN 0.807 8.456 8.360 -1.004 0.109 0.412 173 N N 4.256 122.725 118.700 -0.385 0.000 2.740 173 N HA -0.265 nan 4.740 nan 0.000 0.248 173 N C -1.032 174.281 175.510 -0.329 0.000 1.062 173 N CA 0.500 53.387 53.050 -0.271 0.000 0.704 173 N CB -1.084 37.296 38.487 -0.178 0.000 0.968 173 N HN 0.590 8.782 8.380 -0.313 0.000 0.547 174 G N -6.518 101.978 108.800 -0.506 0.000 2.198 174 G HA2 -0.381 nan 3.960 nan 0.000 0.260 174 G HA3 -0.381 nan 3.960 nan 0.000 0.260 174 G C -1.373 173.350 174.900 -0.295 0.000 1.025 174 G CA 0.247 45.170 45.100 -0.295 0.000 0.769 174 G HN 0.334 8.240 8.290 -0.640 0.000 0.507 175 K N -3.505 116.474 120.400 -0.702 0.000 2.551 175 K HA 0.273 nan 4.320 nan 0.000 0.269 175 K C -2.585 173.837 176.600 -0.297 0.000 0.949 175 K CA -1.583 54.545 56.287 -0.266 0.000 0.849 175 K CB 2.501 34.921 32.500 -0.133 0.000 1.411 175 K HN -0.815 6.572 8.250 -1.228 0.127 0.432 176 Y N 0.043 120.462 120.300 0.199 0.000 2.326 176 Y HA 0.210 nan 4.550 nan 0.000 0.337 176 Y C -0.546 175.416 175.900 0.104 0.000 1.023 176 Y CA -0.256 57.982 58.100 0.230 0.000 1.143 176 Y CB 1.095 39.669 38.460 0.191 0.000 1.183 176 Y HN 0.331 8.768 8.280 0.260 0.000 0.485 177 D N 4.661 125.244 120.400 0.305 0.000 2.393 177 D HA 0.123 nan 4.640 nan 0.000 0.232 177 D C 1.240 177.726 176.300 0.310 0.000 1.192 177 D CA -1.405 52.730 54.000 0.226 0.000 0.882 177 D CB 0.010 40.918 40.800 0.181 0.000 1.038 177 D HN 0.624 9.094 8.370 0.346 0.107 0.499 178 I N -0.114 120.561 120.570 0.175 0.000 3.241 178 I HA -0.109 nan 4.170 nan 0.000 0.280 178 I C 0.255 176.546 176.117 0.289 0.000 1.320 178 I CA 1.650 63.042 61.300 0.154 0.000 1.413 178 I CB -0.187 37.768 38.000 -0.075 0.000 1.060 178 I HN -0.164 8.109 8.210 0.105 0.000 0.500 179 K N -2.377 118.164 120.400 0.234 0.000 2.354 179 K HA 0.167 nan 4.320 nan 0.000 0.194 179 K C -0.632 176.092 176.600 0.207 0.000 1.045 179 K CA -0.744 55.658 56.287 0.192 0.000 1.026 179 K CB 0.627 33.205 32.500 0.129 0.000 0.866 179 K HN -0.341 8.221 8.250 0.209 -0.186 0.530 180 D N 2.139 122.696 120.400 0.262 0.000 2.485 180 D HA 0.135 nan 4.640 nan 0.000 0.221 180 D C -2.120 174.388 176.300 0.347 0.000 1.112 180 D CA -0.677 53.489 54.000 0.278 0.000 0.911 180 D CB 0.135 41.098 40.800 0.273 0.000 1.019 180 D HN -0.509 8.024 8.370 0.292 0.012 0.516 181 V N 3.406 123.419 119.914 0.166 0.000 2.581 181 V HA 0.527 nan 4.120 nan 0.000 0.303 181 V C -0.191 175.699 176.094 -0.341 0.000 1.041 181 V CA -1.999 60.265 62.300 -0.060 0.000 0.907 181 V CB 2.590 34.377 31.823 -0.059 0.000 0.994 181 V HN -0.456 7.814 8.190 0.135 0.000 0.442 182 G N 2.737 111.050 108.800 -0.813 0.000 4.331 182 G HA2 0.421 nan 3.960 nan 0.000 0.299 182 G HA3 0.421 nan 3.960 nan 0.000 0.299 182 G C -0.136 174.523 174.900 -0.402 0.000 1.158 182 G CA -0.137 44.342 45.100 -1.034 0.000 0.916 182 G HN -0.038 7.845 8.290 -0.678 0.000 0.553 183 V N -3.599 116.222 119.914 -0.156 0.000 3.354 183 V HA 0.140 nan 4.120 nan 0.000 0.258 183 V C -0.347 175.727 176.094 -0.034 0.000 1.159 183 V CA 1.084 63.383 62.300 -0.002 0.000 1.125 183 V CB -0.134 31.735 31.823 0.077 0.000 0.774 183 V HN -0.716 7.535 8.190 -0.158 -0.156 0.464 184 D N -0.687 119.677 120.400 -0.059 0.000 2.369 184 D HA 0.105 nan 4.640 nan 0.000 0.211 184 D C -0.997 175.282 176.300 -0.036 0.000 1.077 184 D CA -0.588 53.391 54.000 -0.035 0.000 0.842 184 D CB 0.550 41.337 40.800 -0.022 0.000 0.947 184 D HN -0.242 8.204 8.370 -0.092 -0.131 0.509 185 N N -1.377 117.288 118.700 -0.059 0.000 2.364 185 N HA -0.054 nan 4.740 nan 0.000 0.264 185 N C 1.117 176.617 175.510 -0.016 0.000 1.263 185 N CA -0.780 52.251 53.050 -0.032 0.000 0.959 185 N CB 0.907 39.375 38.487 -0.033 0.000 1.204 185 N HN -0.996 7.261 8.380 -0.095 0.066 0.550 186 A N -1.176 121.645 122.820 0.003 0.000 1.883 186 A HA -0.220 nan 4.320 nan 0.000 0.217 186 A C 2.153 179.743 177.584 0.009 0.000 1.186 186 A CA 3.699 55.740 52.037 0.008 0.000 0.624 186 A CB -0.597 18.411 19.000 0.013 0.000 0.822 186 A HN 0.502 8.659 8.150 0.012 0.000 0.444 187 G N -1.543 107.261 108.800 0.006 0.000 2.418 187 G HA2 -0.350 nan 3.960 nan 0.000 0.217 187 G HA3 -0.350 nan 3.960 nan 0.000 0.217 187 G C 1.053 175.935 174.900 -0.030 0.000 1.158 187 G CA 1.445 46.547 45.100 0.004 0.000 0.771 187 G HN -0.117 8.227 8.290 0.013 -0.046 0.545 188 A N 1.763 124.541 122.820 -0.070 0.000 1.902 188 A HA -0.232 nan 4.320 nan 0.000 0.217 188 A C 2.062 179.602 177.584 -0.073 0.000 1.181 188 A CA 2.983 54.950 52.037 -0.116 0.000 0.623 188 A CB -0.707 18.231 19.000 -0.102 0.000 0.818 188 A HN 0.171 8.646 8.150 -0.056 -0.358 0.443 189 K N -1.471 118.911 120.400 -0.031 0.000 2.097 189 K HA -0.364 nan 4.320 nan 0.000 0.206 189 K C 2.330 178.939 176.600 0.016 0.000 1.049 189 K CA 3.156 59.437 56.287 -0.010 0.000 0.933 189 K CB -0.089 32.413 32.500 0.003 0.000 0.717 189 K HN -0.109 8.126 8.250 -0.026 0.000 0.442 190 A N -1.300 121.553 122.820 0.055 0.000 1.877 190 A HA -0.177 nan 4.320 nan 0.000 0.216 190 A C 2.278 179.955 177.584 0.154 0.000 1.186 190 A CA 3.006 55.143 52.037 0.166 0.000 0.620 190 A CB -0.869 18.264 19.000 0.223 0.000 0.822 190 A HN 0.018 8.181 8.150 0.040 0.011 0.443 191 G N -1.243 107.537 108.800 -0.034 0.000 2.433 191 G HA2 -0.282 nan 3.960 nan 0.000 0.216 191 G HA3 -0.282 nan 3.960 nan 0.000 0.216 191 G C 0.916 175.634 174.900 -0.304 0.000 1.186 191 G CA 1.864 46.709 45.100 -0.426 0.000 0.779 191 G HN -0.235 8.055 8.290 -0.000 0.000 0.543 192 L N 0.254 121.379 121.223 -0.164 0.000 2.201 192 L HA -0.127 nan 4.340 nan 0.000 0.212 192 L C 1.959 178.792 176.870 -0.063 0.000 1.105 192 L CA 2.764 57.541 54.840 -0.105 0.000 0.775 192 L CB -0.130 41.891 42.059 -0.064 0.000 0.913 192 L HN -0.082 8.066 8.230 -0.135 0.000 0.440 193 T N 2.864 117.405 114.554 -0.022 0.000 2.821 193 T HA -0.327 nan 4.350 nan 0.000 0.267 193 T C 1.754 176.460 174.700 0.010 0.000 1.046 193 T CA 5.068 67.174 62.100 0.010 0.000 1.139 193 T CB -0.684 68.217 68.868 0.055 0.000 0.871 193 T HN -0.045 8.170 8.240 -0.015 0.016 0.454 194 F N 2.987 122.865 119.950 -0.119 0.000 2.075 194 F HA -0.367 nan 4.527 nan 0.000 0.297 194 F C 0.921 176.640 175.800 -0.136 0.000 1.113 194 F CA 3.491 61.411 58.000 -0.133 0.000 1.218 194 F CB 0.183 38.958 39.000 -0.374 0.000 0.984 194 F HN -0.497 7.863 8.300 0.101 0.000 0.472 195 L N -1.089 120.058 121.223 -0.128 0.000 1.990 195 L HA -0.431 nan 4.340 nan 0.000 0.213 195 L C 1.891 178.690 176.870 -0.118 0.000 1.072 195 L CA 3.503 58.273 54.840 -0.116 0.000 0.755 195 L CB -0.462 41.551 42.059 -0.077 0.000 0.889 195 L HN -0.338 7.836 8.230 -0.094 0.000 0.432 196 V N -1.201 118.655 119.914 -0.096 0.000 2.490 196 V HA -0.511 nan 4.120 nan 0.000 0.250 196 V C 2.245 178.283 176.094 -0.094 0.000 1.061 196 V CA 4.354 66.607 62.300 -0.077 0.000 1.064 196 V CB -1.133 30.659 31.823 -0.053 0.000 0.670 196 V HN 0.187 8.326 8.190 -0.085 0.000 0.461 197 D N -0.040 120.280 120.400 -0.134 0.000 2.178 197 D HA -0.177 nan 4.640 nan 0.000 0.202 197 D C 2.497 178.721 176.300 -0.127 0.000 0.974 197 D CA 3.298 57.218 54.000 -0.133 0.000 0.841 197 D CB -0.596 40.109 40.800 -0.158 0.000 0.953 197 D HN -0.018 8.166 8.370 -0.153 0.094 0.478 198 L N -0.571 120.547 121.223 -0.175 0.000 2.046 198 L HA -0.385 nan 4.340 nan 0.000 0.208 198 L C 1.775 178.640 176.870 -0.009 0.000 1.077 198 L CA 3.362 58.189 54.840 -0.022 0.000 0.747 198 L CB -0.190 41.855 42.059 -0.022 0.000 0.896 198 L HN -0.382 7.593 8.230 -0.269 0.093 0.432 199 I N -1.484 119.055 120.570 -0.052 0.000 2.286 199 I HA -0.527 nan 4.170 nan 0.000 0.245 199 I C 2.677 178.744 176.117 -0.082 0.000 1.104 199 I CA 4.063 65.327 61.300 -0.060 0.000 1.397 199 I CB -0.354 37.610 38.000 -0.060 0.000 1.072 199 I HN -0.639 7.435 8.210 -0.070 0.094 0.417 200 K N 0.120 120.471 120.400 -0.081 0.000 2.097 200 K HA -0.298 nan 4.320 nan 0.000 0.206 200 K C 1.323 177.853 176.600 -0.116 0.000 1.049 200 K CA 3.161 59.399 56.287 -0.081 0.000 0.933 200 K CB -0.180 32.282 32.500 -0.064 0.000 0.717 200 K HN 0.006 8.210 8.250 -0.076 0.000 0.442 201 N N -3.412 115.190 118.700 -0.163 0.000 2.370 201 N HA 0.058 nan 4.740 nan 0.000 0.198 201 N C -1.345 173.856 175.510 -0.515 0.000 1.156 201 N CA 0.235 53.113 53.050 -0.287 0.000 0.839 201 N CB 0.179 38.525 38.487 -0.235 0.000 0.989 201 N HN -0.528 7.760 8.380 -0.129 0.014 0.468 202 K N -6.109 114.100 120.400 -0.319 0.000 3.391 202 K HA -0.408 nan 4.320 nan 0.000 0.307 202 K C -0.328 176.130 176.600 -0.238 0.000 1.304 202 K CA 1.376 57.517 56.287 -0.244 0.000 0.904 202 K CB -2.342 30.040 32.500 -0.196 0.000 1.293 202 K HN -0.287 7.622 8.250 -0.211 0.213 0.470 203 H N -3.547 115.518 119.070 -0.009 0.000 2.482 203 H HA -0.129 nan 4.556 nan 0.000 0.286 203 H C 0.597 175.939 175.328 0.023 0.000 1.017 203 H CA 1.961 58.018 56.048 0.014 0.000 1.322 203 H CB 0.947 30.721 29.762 0.019 0.000 1.426 203 H HN 0.207 8.239 8.280 -0.339 0.044 0.546 204 M N -3.106 116.542 119.600 0.080 0.000 2.618 204 M HA 0.106 nan 4.480 nan 0.000 0.281 204 M C -1.831 174.455 176.300 -0.023 0.000 1.267 204 M CA -0.593 54.726 55.300 0.031 0.000 0.845 204 M CB 4.452 37.067 32.600 0.026 0.000 1.732 204 M HN -0.814 7.475 8.290 0.034 0.022 0.461 205 N N 0.380 119.054 118.700 -0.043 0.000 2.362 205 N HA 0.279 nan 4.740 nan 0.000 0.298 205 N C 0.189 175.654 175.510 -0.075 0.000 1.048 205 N CA -1.140 51.878 53.050 -0.053 0.000 0.858 205 N CB 1.898 40.359 38.487 -0.043 0.000 1.218 205 N HN 0.408 8.760 8.380 -0.046 0.000 0.488 206 A N 3.743 126.523 122.820 -0.067 0.000 2.076 206 A HA -0.218 nan 4.320 nan 0.000 0.220 206 A C -0.039 177.500 177.584 -0.074 0.000 1.160 206 A CA 2.589 54.582 52.037 -0.073 0.000 0.653 206 A CB -0.632 18.335 19.000 -0.055 0.000 0.801 206 A HN 0.478 8.594 8.150 -0.057 0.000 0.455 207 D N -6.874 113.488 120.400 -0.063 0.000 2.340 207 D HA -0.058 nan 4.640 nan 0.000 0.220 207 D C 0.185 176.445 176.300 -0.067 0.000 1.039 207 D CA -0.041 53.927 54.000 -0.054 0.000 0.866 207 D CB -0.499 40.278 40.800 -0.038 0.000 0.913 207 D HN -0.250 8.039 8.370 -0.057 0.047 0.523 208 T N 4.305 118.802 114.554 -0.094 0.000 2.867 208 T HA -0.080 nan 4.350 nan 0.000 0.297 208 T C -0.799 173.822 174.700 -0.132 0.000 0.989 208 T CA 2.474 64.507 62.100 -0.112 0.000 1.159 208 T CB 0.330 69.109 68.868 -0.149 0.000 0.928 208 T HN -0.479 7.639 8.240 -0.102 0.061 0.538 209 D N 5.402 125.743 120.400 -0.097 0.000 2.666 209 D HA 0.125 nan 4.640 nan 0.000 0.252 209 D C 0.259 176.500 176.300 -0.099 0.000 1.143 209 D CA -1.294 52.654 54.000 -0.087 0.000 1.096 209 D CB 1.850 42.638 40.800 -0.020 0.000 1.260 209 D HN -0.362 7.965 8.370 -0.072 0.000 0.633 210 Y N -0.453 119.752 120.300 -0.159 0.000 2.181 210 Y HA -0.345 nan 4.550 nan 0.000 0.288 210 Y C 1.819 177.682 175.900 -0.063 0.000 1.146 210 Y CA 3.750 61.761 58.100 -0.147 0.000 1.164 210 Y CB 0.226 38.622 38.460 -0.107 0.000 0.982 210 Y HN 0.162 8.491 8.280 0.081 0.000 0.515 211 S N -0.512 115.287 115.700 0.164 0.000 2.395 211 S HA -0.259 nan 4.470 nan 0.000 0.225 211 S C 2.132 176.735 174.600 0.005 0.000 1.027 211 S CA 3.171 61.441 58.200 0.117 0.000 0.965 211 S CB -0.285 62.995 63.200 0.133 0.000 0.812 211 S HN -0.171 8.325 8.310 0.185 -0.075 0.482 212 I N 1.736 122.297 120.570 -0.016 0.000 2.252 212 I HA -0.454 nan 4.170 nan 0.000 0.245 212 I C 1.291 177.382 176.117 -0.043 0.000 1.102 212 I CA 3.914 65.199 61.300 -0.026 0.000 1.385 212 I CB -0.137 37.845 38.000 -0.031 0.000 1.064 212 I HN 0.014 8.544 8.210 -0.008 -0.326 0.414 213 A N -1.514 121.249 122.820 -0.095 0.000 1.929 213 A HA -0.268 nan 4.320 nan 0.000 0.216 213 A C 1.668 179.206 177.584 -0.077 0.000 1.176 213 A CA 3.105 55.090 52.037 -0.085 0.000 0.628 213 A CB -0.965 17.953 19.000 -0.137 0.000 0.816 213 A HN -0.317 7.756 8.150 -0.129 0.000 0.444 214 E N -0.535 119.551 120.200 -0.189 0.000 2.047 214 E HA -0.337 nan 4.350 nan 0.000 0.191 214 E C 1.920 178.525 176.600 0.009 0.000 0.987 214 E CA 2.889 59.209 56.400 -0.133 0.000 0.799 214 E CB -0.089 29.482 29.700 -0.216 0.000 0.752 214 E HN -0.290 7.907 8.360 -0.270 0.000 0.449 215 A N -1.139 121.683 122.820 0.003 0.000 1.883 215 A HA -0.272 nan 4.320 nan 0.000 0.217 215 A C 2.077 179.675 177.584 0.023 0.000 1.186 215 A CA 3.006 55.054 52.037 0.019 0.000 0.624 215 A CB -0.883 18.126 19.000 0.015 0.000 0.822 215 A HN -0.142 7.997 8.150 -0.019 0.000 0.444 216 A N -1.694 121.145 122.820 0.033 0.000 1.877 216 A HA -0.255 nan 4.320 nan 0.000 0.216 216 A C 1.609 179.226 177.584 0.055 0.000 1.186 216 A CA 2.803 54.864 52.037 0.040 0.000 0.620 216 A CB -0.649 18.383 19.000 0.052 0.000 0.822 216 A HN -0.488 7.676 8.150 0.024 0.000 0.443 217 F N -1.321 118.610 119.950 -0.030 0.000 2.146 217 F HA -0.369 nan 4.527 nan 0.000 0.298 217 F C 2.438 178.218 175.800 -0.034 0.000 1.096 217 F CA 3.559 61.543 58.000 -0.026 0.000 1.275 217 F CB 0.355 39.333 39.000 -0.036 0.000 1.008 217 F HN -0.227 8.198 8.300 0.209 0.000 0.480 218 N N -2.177 116.525 118.700 0.004 0.000 2.453 218 N HA -0.246 nan 4.740 nan 0.000 0.183 218 N C 0.742 176.184 175.510 -0.113 0.000 1.041 218 N CA 2.105 55.114 53.050 -0.069 0.000 0.900 218 N CB -0.111 38.392 38.487 0.025 0.000 0.961 218 N HN -0.020 8.436 8.380 0.127 0.000 0.443 219 K N -2.493 117.849 120.400 -0.097 0.000 2.379 219 K HA -0.004 nan 4.320 nan 0.000 0.194 219 K C 0.147 176.677 176.600 -0.116 0.000 1.031 219 K CA -0.379 55.860 56.287 -0.080 0.000 1.037 219 K CB 0.746 33.222 32.500 -0.040 0.000 0.824 219 K HN -0.570 7.485 8.250 -0.071 0.152 0.516 220 G N -1.072 107.608 108.800 -0.200 0.000 2.137 220 G HA2 -0.390 nan 3.960 nan 0.000 0.237 220 G HA3 -0.390 nan 3.960 nan 0.000 0.237 220 G C 0.335 175.168 174.900 -0.112 0.000 1.002 220 G CA 0.522 45.499 45.100 -0.204 0.000 0.702 220 G HN -0.264 7.682 8.290 -0.265 0.185 0.515 221 E N -1.070 119.085 120.200 -0.074 0.000 2.318 221 E HA -0.063 nan 4.350 nan 0.000 0.193 221 E C -0.914 175.696 176.600 0.016 0.000 0.998 221 E CA 1.262 57.651 56.400 -0.019 0.000 0.859 221 E CB 0.985 30.683 29.700 -0.003 0.000 0.812 221 E HN 0.163 8.472 8.360 -0.084 0.000 0.492 222 T N -2.872 111.703 114.554 0.036 0.000 2.893 222 T HA 0.374 nan 4.350 nan 0.000 0.293 222 T C -1.271 173.530 174.700 0.167 0.000 1.027 222 T CA -1.793 60.378 62.100 0.118 0.000 0.988 222 T CB 1.412 70.386 68.868 0.176 0.000 1.043 222 T HN -0.861 7.374 8.240 -0.008 0.000 0.461 223 A N 5.618 128.544 122.820 0.178 0.000 2.067 223 A HA 0.206 nan 4.320 nan 0.000 0.217 223 A C -0.645 177.171 177.584 0.388 0.000 1.156 223 A CA 1.474 53.640 52.037 0.216 0.000 0.683 223 A CB 1.117 20.205 19.000 0.147 0.000 0.808 223 A HN 0.684 8.922 8.150 0.147 0.000 0.455 224 M N -6.195 113.612 119.600 0.346 0.000 2.575 224 M HA 0.548 nan 4.480 nan 0.000 0.284 224 M C -2.162 174.176 176.300 0.064 0.000 1.253 224 M CA -0.655 54.772 55.300 0.212 0.000 0.861 224 M CB 5.333 37.977 32.600 0.075 0.000 1.733 224 M HN -0.633 7.795 8.290 0.288 0.036 0.462 225 T N 0.586 115.017 114.554 -0.205 0.000 2.843 225 T HA 0.672 nan 4.350 nan 0.000 0.302 225 T C -2.474 172.131 174.700 -0.158 0.000 1.232 225 T CA -1.367 60.623 62.100 -0.183 0.000 1.009 225 T CB 3.127 71.770 68.868 -0.375 0.000 1.254 225 T HN 0.656 8.732 8.240 -0.273 0.000 0.504 226 I N 2.372 122.920 120.570 -0.036 0.000 2.418 226 I HA 0.691 nan 4.170 nan 0.000 0.287 226 I C -2.451 173.790 176.117 0.206 0.000 1.008 226 I CA -0.781 60.515 61.300 -0.007 0.000 1.104 226 I CB 1.835 39.726 38.000 -0.181 0.000 1.264 226 I HN 0.298 8.564 8.210 0.093 0.000 0.438 227 N N 6.018 124.825 118.700 0.179 0.000 3.020 227 N HA 0.208 nan 4.740 nan 0.000 0.248 227 N C -1.941 173.674 175.510 0.174 0.000 1.480 227 N CA -0.506 52.717 53.050 0.289 0.000 0.874 227 N CB 4.616 43.211 38.487 0.180 0.000 1.433 227 N HN -0.343 8.101 8.380 0.107 0.000 0.530 228 G N -1.130 107.757 108.800 0.145 0.000 2.531 228 G HA2 0.327 nan 3.960 nan 0.000 0.313 228 G HA3 0.327 nan 3.960 nan 0.000 0.313 228 G C -0.552 174.142 174.900 -0.343 0.000 1.238 228 G CA -2.210 42.874 45.100 -0.027 0.000 0.994 228 G HN 0.134 8.583 8.290 0.266 0.000 0.493 229 P HA -0.246 nan 4.420 nan 0.000 0.217 229 P C 1.072 177.748 177.300 -1.040 0.000 1.151 229 P CA 2.588 64.781 63.100 -1.511 0.000 0.849 229 P CB 0.075 31.193 31.700 -0.969 0.000 0.787 230 R N -3.023 117.197 120.500 -0.466 0.000 2.152 230 R HA -0.235 nan 4.340 nan 0.000 0.232 230 R C 1.212 177.447 176.300 -0.108 0.000 1.117 230 R CA 2.771 58.730 56.100 -0.235 0.000 0.981 230 R CB -1.351 28.860 30.300 -0.149 0.000 0.870 230 R HN 0.121 8.146 8.270 -0.366 0.026 0.451 231 A N -1.065 121.708 122.820 -0.078 0.000 2.067 231 A HA -0.114 nan 4.320 nan 0.000 0.219 231 A C 1.920 179.587 177.584 0.138 0.000 1.158 231 A CA 2.207 54.297 52.037 0.089 0.000 0.661 231 A CB -0.976 18.093 19.000 0.116 0.000 0.801 231 A HN -0.325 7.689 8.150 -0.172 0.033 0.452 232 W N -1.821 119.495 121.300 0.026 0.000 2.338 232 W HA -0.307 nan 4.660 nan 0.000 0.304 232 W C 1.796 178.329 176.519 0.024 0.000 1.212 232 W CA 1.063 58.419 57.345 0.018 0.000 1.264 232 W CB -1.233 28.291 29.460 0.108 0.000 1.142 232 W HN -0.226 7.700 8.180 -0.164 0.155 0.512 233 S N -0.995 114.850 115.700 0.241 0.000 2.359 233 S HA -0.460 nan 4.470 nan 0.000 0.224 233 S C 2.112 176.777 174.600 0.107 0.000 1.035 233 S CA 3.760 62.051 58.200 0.152 0.000 1.018 233 S CB -1.068 62.182 63.200 0.083 0.000 0.876 233 S HN -0.311 8.117 8.310 0.195 0.000 0.448 234 N N 1.429 120.182 118.700 0.087 0.000 2.223 234 N HA -0.195 nan 4.740 nan 0.000 0.185 234 N C 2.146 177.684 175.510 0.047 0.000 1.016 234 N CA 2.823 55.913 53.050 0.066 0.000 0.863 234 N CB -0.848 37.686 38.487 0.078 0.000 0.983 234 N HN -0.237 8.199 8.380 0.094 0.000 0.429 235 I N -0.129 120.451 120.570 0.017 0.000 2.439 235 I HA -0.353 nan 4.170 nan 0.000 0.251 235 I C 1.292 177.411 176.117 0.003 0.000 1.139 235 I CA 2.964 64.213 61.300 -0.084 0.000 1.438 235 I CB -0.325 37.404 38.000 -0.451 0.000 1.085 235 I HN -0.581 7.546 8.210 0.040 0.106 0.427 236 D N 0.086 120.544 120.400 0.098 0.000 2.104 236 D HA -0.259 nan 4.640 nan 0.000 0.194 236 D C 3.116 179.475 176.300 0.098 0.000 0.994 236 D CA 3.576 57.676 54.000 0.167 0.000 0.830 236 D CB -0.395 40.506 40.800 0.168 0.000 0.959 236 D HN 0.020 8.450 8.370 0.100 0.000 0.452 237 T N 1.265 115.860 114.554 0.069 0.000 2.833 237 T HA -0.147 nan 4.350 nan 0.000 0.269 237 T C 1.582 176.302 174.700 0.033 0.000 1.054 237 T CA 3.065 65.192 62.100 0.046 0.000 1.135 237 T CB -0.363 68.528 68.868 0.038 0.000 0.869 237 T HN -0.556 7.650 8.240 0.071 0.077 0.466 238 S N 0.331 116.047 115.700 0.027 0.000 2.474 238 S HA -0.171 nan 4.470 nan 0.000 0.235 238 S C 0.467 175.069 174.600 0.004 0.000 0.997 238 S CA 1.177 59.380 58.200 0.005 0.000 0.949 238 S CB 0.406 63.595 63.200 -0.018 0.000 0.766 238 S HN -0.533 7.672 8.310 0.032 0.125 0.517 239 K N -3.416 117.003 120.400 0.032 0.000 3.547 239 K HA -0.263 nan 4.320 nan 0.000 0.309 239 K C -0.190 176.425 176.600 0.024 0.000 1.324 239 K CA 0.469 56.775 56.287 0.031 0.000 0.988 239 K CB -2.338 30.168 32.500 0.009 0.000 1.261 239 K HN -0.532 7.704 8.250 0.053 0.046 0.444 240 V N 1.189 121.109 119.914 0.009 0.000 2.673 240 V HA -0.160 nan 4.120 nan 0.000 0.303 240 V C 0.296 176.444 176.094 0.090 0.000 1.046 240 V CA 1.010 63.295 62.300 -0.025 0.000 1.126 240 V CB 0.197 31.920 31.823 -0.166 0.000 0.934 240 V HN -0.406 7.697 8.190 -0.001 0.086 0.487 241 N N 7.922 126.635 118.700 0.022 0.000 2.448 241 N HA -0.002 nan 4.740 nan 0.000 0.250 241 N C -1.833 173.680 175.510 0.006 0.000 1.136 241 N CA -0.567 52.483 53.050 -0.001 0.000 0.953 241 N CB -0.532 37.927 38.487 -0.047 0.000 1.251 241 N HN 0.160 8.524 8.380 -0.027 0.000 0.502 242 Y N 2.113 122.338 120.300 -0.126 0.000 2.567 242 Y HA 0.805 nan 4.550 nan 0.000 0.333 242 Y C -1.685 174.019 175.900 -0.326 0.000 1.106 242 Y CA -3.136 54.866 58.100 -0.163 0.000 1.157 242 Y CB 2.951 41.451 38.460 0.065 0.000 1.277 242 Y HN -0.662 7.650 8.280 0.053 0.000 0.490 243 G N -1.396 107.097 108.800 -0.512 0.000 2.519 243 G HA2 0.197 nan 3.960 nan 0.000 0.307 243 G HA3 0.197 nan 3.960 nan 0.000 0.307 243 G C -2.788 172.044 174.900 -0.113 0.000 1.266 243 G CA -1.560 43.209 45.100 -0.552 0.000 0.970 243 G HN 0.351 8.331 8.290 -0.517 0.000 0.481 244 V N 1.438 121.331 119.914 -0.036 0.000 2.409 244 V HA 0.631 nan 4.120 nan 0.000 0.291 244 V C -1.073 175.088 176.094 0.112 0.000 1.020 244 V CA -1.336 61.012 62.300 0.079 0.000 0.848 244 V CB 0.858 32.648 31.823 -0.054 0.000 0.990 244 V HN 0.196 8.297 8.190 -0.148 0.000 0.430 245 T N 6.925 121.567 114.554 0.146 0.000 2.654 245 T HA 0.416 nan 4.350 nan 0.000 0.289 245 T C -1.649 173.062 174.700 0.018 0.000 1.062 245 T CA -1.954 60.191 62.100 0.075 0.000 1.041 245 T CB 3.889 72.797 68.868 0.066 0.000 1.417 245 T HN 0.686 8.917 8.240 0.161 0.106 0.510 246 V N 1.979 121.879 119.914 -0.024 0.000 2.686 246 V HA 0.236 nan 4.120 nan 0.000 0.295 246 V C 0.200 176.239 176.094 -0.091 0.000 1.055 246 V CA 0.308 62.583 62.300 -0.041 0.000 1.050 246 V CB 0.032 31.829 31.823 -0.043 0.000 0.984 246 V HN 0.267 8.438 8.190 -0.031 0.000 0.482 247 L N 6.981 128.154 121.223 -0.083 0.000 2.483 247 L HA 0.143 nan 4.340 nan 0.000 0.275 247 L C -1.172 175.593 176.870 -0.174 0.000 1.220 247 L CA -0.986 53.766 54.840 -0.146 0.000 0.833 247 L CB -0.278 41.747 42.059 -0.057 0.000 1.102 247 L HN -0.037 8.451 8.230 -0.045 -0.285 0.490 248 P HA 0.092 nan 4.420 nan 0.000 0.272 248 P C -1.299 175.998 177.300 -0.004 0.000 1.230 248 P CA -0.570 62.343 63.100 -0.313 0.000 0.788 248 P CB 0.532 31.816 31.700 -0.693 0.000 0.949 249 T N -3.249 111.341 114.554 0.060 0.000 2.882 249 T HA 0.520 nan 4.350 nan 0.000 0.287 249 T C -1.282 173.605 174.700 0.311 0.000 1.014 249 T CA -1.296 60.894 62.100 0.149 0.000 1.049 249 T CB 1.422 70.314 68.868 0.040 0.000 1.001 249 T HN 0.272 8.504 8.240 -0.014 0.000 0.525 250 F N 2.460 122.434 119.950 0.039 0.000 2.529 250 F HA 0.427 nan 4.527 nan 0.000 0.320 250 F C -0.882 174.840 175.800 -0.131 0.000 1.118 250 F CA -2.259 55.670 58.000 -0.119 0.000 0.915 250 F CB 3.088 41.895 39.000 -0.322 0.000 1.161 250 F HN 0.696 9.032 8.300 0.218 0.095 0.445 251 K N 7.597 127.541 120.400 -0.760 0.000 3.012 251 K HA -0.435 nan 4.320 nan 0.000 0.259 251 K C -0.370 176.066 176.600 -0.273 0.000 0.989 251 K CA 1.085 57.021 56.287 -0.585 0.000 0.728 251 K CB -2.325 29.741 32.500 -0.724 0.000 1.260 251 K HN 1.008 9.086 8.250 -0.820 -0.320 0.480 252 G N -5.104 103.594 108.800 -0.171 0.000 2.212 252 G HA2 -0.424 nan 3.960 nan 0.000 0.266 252 G HA3 -0.424 nan 3.960 nan 0.000 0.266 252 G C -0.241 174.622 174.900 -0.063 0.000 0.978 252 G CA 0.110 45.153 45.100 -0.095 0.000 0.632 252 G HN 0.439 8.611 8.290 -0.165 0.019 0.537 253 Q N 0.660 120.424 119.800 -0.060 0.000 2.245 253 Q HA 0.494 nan 4.340 nan 0.000 0.256 253 Q C -2.355 173.656 176.000 0.018 0.000 0.942 253 Q CA -3.368 52.420 55.803 -0.024 0.000 0.896 253 Q CB 0.012 28.732 28.738 -0.029 0.000 1.272 253 Q HN 0.042 8.045 8.270 -0.096 0.210 0.442 254 P HA -0.032 nan 4.420 nan 0.000 0.268 254 P C -1.222 176.103 177.300 0.042 0.000 1.205 254 P CA -0.102 63.014 63.100 0.027 0.000 0.771 254 P CB 0.414 32.118 31.700 0.005 0.000 0.858 255 S N 2.983 118.731 115.700 0.080 0.000 2.560 255 S HA -0.124 nan 4.470 nan 0.000 0.284 255 S C -0.353 174.252 174.600 0.008 0.000 1.327 255 S CA 1.481 59.724 58.200 0.072 0.000 1.055 255 S CB 0.644 63.953 63.200 0.181 0.000 0.868 255 S HN -0.034 8.334 8.310 0.096 0.000 0.506 256 K N 6.154 126.524 120.400 -0.049 0.000 2.484 256 K HA 0.337 nan 4.320 nan 0.000 0.226 256 K C -2.471 174.110 176.600 -0.031 0.000 1.031 256 K CA -2.516 53.746 56.287 -0.042 0.000 1.026 256 K CB 0.702 33.162 32.500 -0.067 0.000 1.412 256 K HN -0.324 7.864 8.250 -0.104 0.000 0.492 257 P HA -0.004 nan 4.420 nan 0.000 0.275 257 P C -1.078 176.339 177.300 0.195 0.000 1.227 257 P CA -0.468 62.673 63.100 0.070 0.000 0.781 257 P CB 0.767 32.474 31.700 0.012 0.000 0.906 258 F N 0.990 121.101 119.950 0.269 0.000 2.495 258 F HA 0.081 nan 4.527 nan 0.000 0.365 258 F C 0.280 176.216 175.800 0.227 0.000 1.090 258 F CA -0.750 57.414 58.000 0.273 0.000 1.235 258 F CB 0.561 39.767 39.000 0.343 0.000 1.119 258 F HN -0.057 8.477 8.300 0.390 0.000 0.562 259 V N 5.665 125.873 119.914 0.491 0.000 2.394 259 V HA 0.298 nan 4.120 nan 0.000 0.282 259 V C -1.021 175.290 176.094 0.361 0.000 1.031 259 V CA -1.116 61.387 62.300 0.339 0.000 0.881 259 V CB 0.891 32.866 31.823 0.253 0.000 0.982 259 V HN 0.964 9.384 8.190 0.572 0.114 0.451 260 G N 6.113 115.096 108.800 0.306 0.000 2.415 260 G HA2 0.521 nan 3.960 nan 0.000 0.327 260 G HA3 0.521 nan 3.960 nan 0.000 0.327 260 G C -2.718 172.286 174.900 0.173 0.000 1.182 260 G CA -1.605 43.662 45.100 0.277 0.000 0.924 260 G HN 0.229 8.684 8.290 0.274 0.000 0.470 261 V N 4.832 124.866 119.914 0.200 0.000 2.311 261 V HA 0.378 nan 4.120 nan 0.000 0.275 261 V C -0.611 175.456 176.094 -0.046 0.000 1.022 261 V CA -1.321 60.956 62.300 -0.037 0.000 0.830 261 V CB 0.244 31.890 31.823 -0.295 0.000 1.012 261 V HN 0.175 8.769 8.190 0.673 0.000 0.452 262 L N 10.242 131.425 121.223 -0.066 0.000 2.559 262 L HA -0.016 nan 4.340 nan 0.000 0.274 262 L C -1.677 175.158 176.870 -0.058 0.000 1.205 262 L CA 1.135 55.933 54.840 -0.069 0.000 0.907 262 L CB 0.422 42.471 42.059 -0.017 0.000 1.153 262 L HN 0.351 8.550 8.230 -0.051 0.000 0.490 263 S N 6.971 122.605 115.700 -0.110 0.000 2.627 263 S HA 0.755 nan 4.470 nan 0.000 0.283 263 S C -2.522 172.017 174.600 -0.101 0.000 1.127 263 S CA -1.158 56.965 58.200 -0.130 0.000 0.863 263 S CB 3.849 66.872 63.200 -0.295 0.000 1.121 263 S HN 0.503 8.626 8.310 -0.137 0.105 0.479 264 A N -0.057 122.705 122.820 -0.097 0.000 2.311 264 A HA 0.738 nan 4.320 nan 0.000 0.306 264 A C -1.553 176.070 177.584 0.064 0.000 1.189 264 A CA -1.579 50.235 52.037 -0.371 0.000 0.791 264 A CB 1.783 20.383 19.000 -0.666 0.000 1.172 264 A HN 0.769 8.826 8.150 0.025 0.107 0.481 265 G N 2.184 111.024 108.800 0.067 0.000 2.417 265 G HA2 0.697 nan 3.960 nan 0.000 0.334 265 G HA3 0.697 nan 3.960 nan 0.000 0.334 265 G C -2.508 172.327 174.900 -0.107 0.000 1.150 265 G CA -2.159 42.928 45.100 -0.021 0.000 0.923 265 G HN 0.791 9.086 8.290 0.009 0.000 0.485 266 I N 0.072 120.618 120.570 -0.040 0.000 2.339 266 I HA 0.157 nan 4.170 nan 0.000 0.290 266 I C -0.877 175.222 176.117 -0.029 0.000 0.994 266 I CA -1.140 60.145 61.300 -0.025 0.000 1.191 266 I CB 1.538 39.562 38.000 0.040 0.000 1.343 266 I HN 0.275 8.483 8.210 -0.004 0.000 0.458 267 N N 8.237 126.924 118.700 -0.021 0.000 2.359 267 N HA -0.240 nan 4.740 nan 0.000 0.261 267 N C 0.942 176.453 175.510 0.001 0.000 1.267 267 N CA 0.859 53.936 53.050 0.045 0.000 0.864 267 N CB 0.758 39.262 38.487 0.028 0.000 1.063 267 N HN 0.176 8.420 8.380 -0.050 0.105 0.474 268 A N 7.071 129.891 122.820 -0.000 0.000 2.125 268 A HA -0.193 nan 4.320 nan 0.000 0.219 268 A C 1.186 178.750 177.584 -0.034 0.000 1.156 268 A CA 2.728 54.757 52.037 -0.015 0.000 0.671 268 A CB -0.270 18.722 19.000 -0.014 0.000 0.794 268 A HN 0.839 8.886 8.150 0.018 0.115 0.459 269 A N -3.364 119.422 122.820 -0.057 0.000 2.251 269 A HA 0.037 nan 4.320 nan 0.000 0.209 269 A C -0.364 177.186 177.584 -0.058 0.000 1.187 269 A CA -0.312 51.685 52.037 -0.068 0.000 0.823 269 A CB -0.282 18.657 19.000 -0.102 0.000 0.846 269 A HN -0.147 8.286 8.150 -0.066 -0.322 0.486 270 S N 0.219 115.890 115.700 -0.048 0.000 2.505 270 S HA 0.241 nan 4.470 nan 0.000 0.276 270 S C -0.655 173.928 174.600 -0.028 0.000 1.274 270 S CA -3.355 54.819 58.200 -0.044 0.000 1.053 270 S CB 0.736 63.912 63.200 -0.040 0.000 0.919 270 S HN -0.581 7.517 8.310 -0.041 0.188 0.490 271 P HA 0.100 nan 4.420 nan 0.000 0.249 271 P C -0.517 176.779 177.300 -0.006 0.000 1.229 271 P CA 0.510 63.600 63.100 -0.017 0.000 0.788 271 P CB 0.148 31.837 31.700 -0.020 0.000 1.072 272 N N 0.298 118.993 118.700 -0.008 0.000 2.458 272 N HA 0.226 nan 4.740 nan 0.000 0.274 272 N C 0.145 175.664 175.510 0.016 0.000 1.242 272 N CA -0.626 52.428 53.050 0.006 0.000 0.904 272 N CB 0.040 38.526 38.487 -0.002 0.000 1.206 272 N HN -0.235 8.056 8.380 -0.018 0.078 0.510 273 K N 1.036 121.447 120.400 0.018 0.000 2.148 273 K HA -0.289 nan 4.320 nan 0.000 0.204 273 K C 1.366 177.995 176.600 0.048 0.000 1.050 273 K CA 3.886 60.191 56.287 0.030 0.000 0.942 273 K CB -0.292 32.223 32.500 0.026 0.000 0.724 273 K HN 0.045 8.233 8.250 0.012 0.070 0.446 274 E N -1.755 118.475 120.200 0.049 0.000 2.158 274 E HA -0.158 nan 4.350 nan 0.000 0.191 274 E C 2.125 178.779 176.600 0.090 0.000 0.982 274 E CA 2.228 58.666 56.400 0.062 0.000 0.823 274 E CB -0.892 28.840 29.700 0.054 0.000 0.766 274 E HN 0.262 8.624 8.360 0.040 0.022 0.468 275 L N -0.372 120.910 121.223 0.098 0.000 2.027 275 L HA -0.228 nan 4.340 nan 0.000 0.206 275 L C 1.946 178.874 176.870 0.097 0.000 1.074 275 L CA 3.060 57.998 54.840 0.163 0.000 0.745 275 L CB -0.493 41.660 42.059 0.156 0.000 0.898 275 L HN -0.468 7.806 8.230 0.074 0.000 0.433 276 A N -1.687 121.157 122.820 0.040 0.000 1.908 276 A HA -0.394 nan 4.320 nan 0.000 0.218 276 A C 1.601 179.199 177.584 0.024 0.000 1.181 276 A CA 3.324 55.372 52.037 0.019 0.000 0.627 276 A CB -1.016 17.997 19.000 0.022 0.000 0.818 276 A HN 0.188 8.363 8.150 0.042 0.000 0.445 277 K N -1.557 118.865 120.400 0.037 0.000 2.057 277 K HA -0.337 nan 4.320 nan 0.000 0.207 277 K C 1.812 178.375 176.600 -0.061 0.000 1.049 277 K CA 3.324 59.611 56.287 -0.001 0.000 0.931 277 K CB -0.069 32.471 32.500 0.066 0.000 0.714 277 K HN -0.507 7.771 8.250 0.059 0.007 0.440 278 E N -0.189 120.039 120.200 0.046 0.000 2.058 278 E HA -0.324 nan 4.350 nan 0.000 0.194 278 E C 2.154 178.808 176.600 0.090 0.000 0.997 278 E CA 2.738 59.221 56.400 0.139 0.000 0.801 278 E CB -0.530 29.367 29.700 0.328 0.000 0.746 278 E HN -0.561 7.851 8.360 0.085 0.000 0.450 279 F N 0.273 120.014 119.950 -0.348 0.000 2.102 279 F HA -0.318 nan 4.527 nan 0.000 0.298 279 F C 1.406 177.049 175.800 -0.261 0.000 1.105 279 F CA 3.559 61.158 58.000 -0.668 0.000 1.239 279 F CB 0.183 38.583 39.000 -1.000 0.000 0.991 279 F HN -0.162 8.095 8.300 -0.072 0.000 0.474 280 L N -2.475 118.514 121.223 -0.391 0.000 2.027 280 L HA -0.498 nan 4.340 nan 0.000 0.206 280 L C 2.228 178.795 176.870 -0.505 0.000 1.074 280 L CA 3.494 58.014 54.840 -0.534 0.000 0.745 280 L CB -0.321 41.331 42.059 -0.679 0.000 0.898 280 L HN -0.028 8.084 8.230 -0.196 0.000 0.433 281 E N -2.495 117.396 120.200 -0.514 0.000 2.112 281 E HA -0.314 nan 4.350 nan 0.000 0.190 281 E C 1.371 177.890 176.600 -0.136 0.000 0.979 281 E CA 2.798 58.910 56.400 -0.479 0.000 0.814 281 E CB 0.100 29.357 29.700 -0.739 0.000 0.762 281 E HN -0.028 8.043 8.360 -0.482 0.000 0.460 282 N N -5.475 113.170 118.700 -0.092 0.000 2.220 282 N HA 0.137 nan 4.740 nan 0.000 0.195 282 N C 0.154 175.491 175.510 -0.289 0.000 1.123 282 N CA 0.739 53.735 53.050 -0.090 0.000 0.874 282 N CB 1.259 39.741 38.487 -0.007 0.000 0.995 282 N HN -0.190 8.144 8.380 -0.077 0.000 0.498 283 Y N -1.760 118.403 120.300 -0.228 0.000 2.769 283 Y HA -0.036 nan 4.550 nan 0.000 0.266 283 Y C 0.120 175.809 175.900 -0.351 0.000 1.091 283 Y CA 2.313 60.261 58.100 -0.253 0.000 1.272 283 Y CB 1.208 39.506 38.460 -0.269 0.000 1.469 283 Y HN -0.600 7.621 8.280 -0.097 0.000 0.475 284 L N -1.939 119.031 121.223 -0.423 0.000 2.068 284 L HA -0.072 nan 4.340 nan 0.000 0.204 284 L C 1.386 178.152 176.870 -0.172 0.000 1.076 284 L CA 2.215 56.852 54.840 -0.340 0.000 0.753 284 L CB 0.935 42.737 42.059 -0.429 0.000 0.910 284 L HN -0.270 7.589 8.230 -0.619 0.000 0.439 285 L N -1.040 120.107 121.223 -0.128 0.000 2.672 285 L HA -0.062 nan 4.340 nan 0.000 0.238 285 L C -1.552 175.313 176.870 -0.007 0.000 1.392 285 L CA -0.406 54.428 54.840 -0.009 0.000 1.238 285 L CB -2.173 39.983 42.059 0.161 0.000 1.548 285 L HN -0.372 7.746 8.230 -0.185 0.000 0.423 286 T N -5.898 108.605 114.554 -0.086 0.000 2.901 286 T HA 0.349 nan 4.350 nan 0.000 0.293 286 T C -0.064 174.530 174.700 -0.177 0.000 1.084 286 T CA -2.396 59.642 62.100 -0.103 0.000 1.008 286 T CB 3.496 72.290 68.868 -0.123 0.000 1.170 286 T HN -0.233 7.834 8.240 -0.117 0.103 0.509 287 D N 2.203 122.503 120.400 -0.167 0.000 2.133 287 D HA -0.425 nan 4.640 nan 0.000 0.195 287 D C 1.758 177.817 176.300 -0.401 0.000 0.997 287 D CA 4.653 58.474 54.000 -0.298 0.000 0.840 287 D CB -0.236 40.510 40.800 -0.090 0.000 0.947 287 D HN 0.668 8.977 8.370 -0.102 0.000 0.452 288 E N -0.943 119.124 120.200 -0.221 0.000 2.072 288 E HA -0.187 nan 4.350 nan 0.000 0.190 288 E C 2.300 178.797 176.600 -0.172 0.000 0.982 288 E CA 2.312 58.611 56.400 -0.169 0.000 0.803 288 E CB -0.653 28.991 29.700 -0.093 0.000 0.755 288 E HN 0.279 8.528 8.360 -0.165 0.012 0.453 289 G N -0.207 108.495 108.800 -0.164 0.000 2.421 289 G HA2 -0.239 nan 3.960 nan 0.000 0.216 289 G HA3 -0.239 nan 3.960 nan 0.000 0.216 289 G C 1.181 175.987 174.900 -0.157 0.000 1.171 289 G CA 1.845 46.867 45.100 -0.130 0.000 0.775 289 G HN -0.168 7.952 8.290 -0.167 0.070 0.543 290 L N 0.307 121.381 121.223 -0.248 0.000 2.093 290 L HA -0.382 nan 4.340 nan 0.000 0.208 290 L C 1.685 178.399 176.870 -0.261 0.000 1.085 290 L CA 2.627 57.327 54.840 -0.233 0.000 0.755 290 L CB -0.353 41.566 42.059 -0.232 0.000 0.904 290 L HN 0.225 8.281 8.230 -0.290 0.000 0.435 291 E N 0.056 119.968 120.200 -0.482 0.000 2.085 291 E HA -0.449 nan 4.350 nan 0.000 0.194 291 E C 2.011 178.583 176.600 -0.047 0.000 0.994 291 E CA 3.432 59.699 56.400 -0.223 0.000 0.801 291 E CB -0.145 29.425 29.700 -0.216 0.000 0.743 291 E HN -0.152 7.831 8.360 -0.629 0.000 0.453 292 A N -1.371 121.408 122.820 -0.068 0.000 1.902 292 A HA -0.224 nan 4.320 nan 0.000 0.217 292 A C 2.530 180.104 177.584 -0.017 0.000 1.181 292 A CA 3.147 55.170 52.037 -0.023 0.000 0.623 292 A CB -0.599 18.393 19.000 -0.014 0.000 0.818 292 A HN -0.503 7.569 8.150 -0.114 0.010 0.443 293 V N -0.895 119.002 119.914 -0.028 0.000 2.307 293 V HA -0.468 nan 4.120 nan 0.000 0.245 293 V C 1.735 177.820 176.094 -0.015 0.000 1.045 293 V CA 4.392 66.672 62.300 -0.034 0.000 1.024 293 V CB -0.808 30.990 31.823 -0.043 0.000 0.651 293 V HN -0.560 7.604 8.190 -0.044 0.000 0.449 294 N N -0.530 118.188 118.700 0.030 0.000 2.149 294 N HA -0.263 nan 4.740 nan 0.000 0.188 294 N C 1.911 177.464 175.510 0.071 0.000 1.019 294 N CA 2.860 55.959 53.050 0.081 0.000 0.857 294 N CB 0.071 38.678 38.487 0.200 0.000 0.997 294 N HN -0.012 8.384 8.380 0.026 0.000 0.426 295 K N -3.414 117.021 120.400 0.058 0.000 2.211 295 K HA -0.225 nan 4.320 nan 0.000 0.203 295 K C 0.753 177.361 176.600 0.014 0.000 1.050 295 K CA 2.361 58.677 56.287 0.049 0.000 0.945 295 K CB 0.204 32.730 32.500 0.042 0.000 0.732 295 K HN -0.255 8.012 8.250 0.050 0.012 0.451 296 D N -2.418 117.969 120.400 -0.022 0.000 2.106 296 D HA -0.051 nan 4.640 nan 0.000 0.203 296 D C 0.201 176.454 176.300 -0.078 0.000 0.977 296 D CA 2.116 56.073 54.000 -0.072 0.000 0.844 296 D CB 1.223 41.950 40.800 -0.122 0.000 1.002 296 D HN -0.493 7.725 8.370 -0.020 0.139 0.461 297 K N -1.941 118.412 120.400 -0.077 0.000 2.535 297 K HA 0.477 nan 4.320 nan 0.000 0.250 297 K C -2.611 173.959 176.600 -0.048 0.000 0.948 297 K CA -3.545 52.698 56.287 -0.073 0.000 0.796 297 K CB 2.360 34.783 32.500 -0.129 0.000 1.216 297 K HN -0.328 7.877 8.250 -0.075 0.000 0.432 298 P HA -0.030 nan 4.420 nan 0.000 0.262 298 P C -0.539 176.696 177.300 -0.109 0.000 1.182 298 P CA 0.247 63.341 63.100 -0.009 0.000 0.761 298 P CB 0.199 31.928 31.700 0.048 0.000 0.795 299 L N 2.159 123.362 121.223 -0.034 0.000 2.341 299 L HA -0.079 nan 4.340 nan 0.000 0.214 299 L C 0.475 177.302 176.870 -0.070 0.000 1.115 299 L CA 0.795 55.608 54.840 -0.045 0.000 0.820 299 L CB 0.676 42.754 42.059 0.030 0.000 0.944 299 L HN 0.553 9.216 8.230 0.040 -0.409 0.452 300 G N -2.966 105.798 108.800 -0.060 0.000 2.516 300 G HA2 -0.293 nan 3.960 nan 0.000 0.220 300 G HA3 -0.293 nan 3.960 nan 0.000 0.220 300 G C -1.737 173.211 174.900 0.081 0.000 1.165 300 G CA -0.691 44.397 45.100 -0.019 0.000 1.013 300 G HN -0.827 7.406 8.290 -0.027 0.041 0.590 301 A N 3.212 126.081 122.820 0.082 0.000 2.279 301 A HA 0.483 nan 4.320 nan 0.000 0.306 301 A C -0.009 177.630 177.584 0.091 0.000 1.300 301 A CA -1.105 50.985 52.037 0.088 0.000 0.925 301 A CB 0.662 19.713 19.000 0.085 0.000 1.152 301 A HN -0.202 7.990 8.150 0.070 0.000 0.544 302 V N -1.671 118.310 119.914 0.113 0.000 2.924 302 V HA 0.252 nan 4.120 nan 0.000 0.305 302 V C -0.812 175.364 176.094 0.137 0.000 1.073 302 V CA -1.338 61.038 62.300 0.127 0.000 1.098 302 V CB 0.399 32.349 31.823 0.211 0.000 1.000 302 V HN -0.171 8.216 8.190 0.104 -0.134 0.484 303 A N 2.526 125.374 122.820 0.047 0.000 2.014 303 A HA 0.017 nan 4.320 nan 0.000 0.218 303 A C -0.150 177.402 177.584 -0.054 0.000 1.163 303 A CA 1.989 54.014 52.037 -0.021 0.000 0.652 303 A CB 0.579 19.453 19.000 -0.209 0.000 0.808 303 A HN 0.500 8.557 8.150 0.016 0.103 0.449 304 L N -2.232 118.966 121.223 -0.041 0.000 2.433 304 L HA -0.122 nan 4.340 nan 0.000 0.275 304 L C 0.136 176.956 176.870 -0.082 0.000 1.128 304 L CA -0.131 54.650 54.840 -0.098 0.000 0.875 304 L CB 0.418 42.464 42.059 -0.022 0.000 1.171 304 L HN -0.478 7.737 8.230 0.014 0.024 0.463 305 K N 7.499 127.710 120.400 -0.315 0.000 2.032 305 K HA -0.484 nan 4.320 nan 0.000 0.209 305 K C 2.026 178.593 176.600 -0.055 0.000 1.048 305 K CA 4.374 60.455 56.287 -0.344 0.000 0.927 305 K CB -0.265 31.930 32.500 -0.507 0.000 0.712 305 K HN 0.528 8.538 8.250 -0.400 0.000 0.441 306 S N -1.216 114.461 115.700 -0.038 0.000 2.368 306 S HA -0.314 nan 4.470 nan 0.000 0.225 306 S C 1.997 176.668 174.600 0.118 0.000 1.030 306 S CA 2.930 61.148 58.200 0.031 0.000 0.999 306 S CB -0.111 63.100 63.200 0.018 0.000 0.844 306 S HN 0.195 8.454 8.310 -0.086 0.000 0.459 307 Y N 2.356 122.652 120.300 -0.007 0.000 2.420 307 Y HA -0.085 nan 4.550 nan 0.000 0.292 307 Y C 1.184 177.115 175.900 0.051 0.000 1.119 307 Y CA 0.860 58.970 58.100 0.018 0.000 1.229 307 Y CB 0.233 38.700 38.460 0.010 0.000 1.026 307 Y HN -0.881 7.516 8.280 0.195 0.000 0.554 308 E N 0.209 120.452 120.200 0.071 0.000 2.150 308 E HA -0.366 nan 4.350 nan 0.000 0.193 308 E C 2.222 178.831 176.600 0.014 0.000 0.985 308 E CA 2.495 58.926 56.400 0.051 0.000 0.814 308 E CB -0.684 29.176 29.700 0.266 0.000 0.752 308 E HN -0.229 8.127 8.360 0.142 0.089 0.466 309 E N -1.959 118.265 120.200 0.040 0.000 2.160 309 E HA -0.306 nan 4.350 nan 0.000 0.195 309 E C 1.812 178.395 176.600 -0.027 0.000 0.991 309 E CA 2.764 59.180 56.400 0.027 0.000 0.810 309 E CB -0.254 29.470 29.700 0.039 0.000 0.742 309 E HN -0.532 7.850 8.360 0.065 0.017 0.466 310 E N -2.409 117.741 120.200 -0.083 0.000 2.122 310 E HA -0.156 nan 4.350 nan 0.000 0.190 310 E C 2.489 178.992 176.600 -0.162 0.000 0.977 310 E CA 1.912 58.244 56.400 -0.113 0.000 0.820 310 E CB 0.157 29.787 29.700 -0.117 0.000 0.770 310 E HN -0.667 7.524 8.360 -0.095 0.112 0.462 311 L N -0.901 120.171 121.223 -0.252 0.000 2.313 311 L HA -0.127 nan 4.340 nan 0.000 0.214 311 L C 1.978 178.801 176.870 -0.079 0.000 1.119 311 L CA 1.914 56.638 54.840 -0.194 0.000 0.809 311 L CB -0.386 41.529 42.059 -0.239 0.000 0.933 311 L HN -0.470 7.489 8.230 -0.315 0.082 0.449 312 A N -0.784 122.001 122.820 -0.058 0.000 2.070 312 A HA -0.213 nan 4.320 nan 0.000 0.220 312 A C 0.732 178.299 177.584 -0.029 0.000 1.159 312 A CA 2.560 54.582 52.037 -0.024 0.000 0.656 312 A CB -0.892 18.103 19.000 -0.008 0.000 0.800 312 A HN 0.018 8.083 8.150 -0.070 0.043 0.453 313 K N -2.230 118.146 120.400 -0.040 0.000 2.211 313 K HA -0.187 nan 4.320 nan 0.000 0.203 313 K C 0.419 176.989 176.600 -0.051 0.000 1.050 313 K CA 1.030 57.293 56.287 -0.040 0.000 0.945 313 K CB 0.191 32.667 32.500 -0.039 0.000 0.732 313 K HN -0.542 7.632 8.250 -0.049 0.047 0.451 314 D N 1.240 121.607 120.400 -0.055 0.000 2.401 314 D HA 0.136 nan 4.640 nan 0.000 0.254 314 D C -0.463 175.781 176.300 -0.093 0.000 1.192 314 D CA -2.503 51.450 54.000 -0.078 0.000 0.885 314 D CB 0.684 41.448 40.800 -0.061 0.000 1.147 314 D HN -0.553 7.643 8.370 -0.050 0.144 0.478 315 P HA -0.172 nan 4.420 nan 0.000 0.218 315 P C 1.353 178.561 177.300 -0.155 0.000 1.148 315 P CA 1.902 64.928 63.100 -0.123 0.000 0.822 315 P CB 0.312 31.928 31.700 -0.140 0.000 0.784 316 R N -2.666 117.664 120.500 -0.283 0.000 2.120 316 R HA -0.220 nan 4.340 nan 0.000 0.234 316 R C 2.514 178.749 176.300 -0.108 0.000 1.123 316 R CA 3.006 58.840 56.100 -0.445 0.000 0.975 316 R CB -0.569 28.997 30.300 -1.222 0.000 0.866 316 R HN 0.086 8.428 8.270 -0.311 -0.258 0.446 317 I N -0.688 119.885 120.570 0.004 0.000 2.500 317 I HA -0.204 nan 4.170 nan 0.000 0.252 317 I C 1.534 177.703 176.117 0.086 0.000 1.142 317 I CA 0.931 62.327 61.300 0.160 0.000 1.451 317 I CB -1.244 36.825 38.000 0.115 0.000 1.093 317 I HN -0.460 7.581 8.210 -0.076 0.124 0.430 318 A N 0.223 123.056 122.820 0.021 0.000 1.898 318 A HA -0.308 nan 4.320 nan 0.000 0.216 318 A C 1.864 179.460 177.584 0.020 0.000 1.181 318 A CA 3.345 55.386 52.037 0.007 0.000 0.620 318 A CB -0.965 18.024 19.000 -0.019 0.000 0.819 318 A HN -0.168 7.882 8.150 -0.012 0.092 0.442 319 A N -3.096 119.740 122.820 0.025 0.000 1.930 319 A HA -0.275 nan 4.320 nan 0.000 0.217 319 A C 2.035 179.670 177.584 0.083 0.000 1.175 319 A CA 3.200 55.262 52.037 0.042 0.000 0.627 319 A CB -0.756 18.267 19.000 0.039 0.000 0.815 319 A HN -0.020 8.133 8.150 0.005 0.000 0.443 320 T N 2.488 117.128 114.554 0.144 0.000 2.746 320 T HA -0.298 nan 4.350 nan 0.000 0.267 320 T C 2.322 177.079 174.700 0.094 0.000 1.039 320 T CA 4.788 66.989 62.100 0.168 0.000 1.142 320 T CB -0.418 68.607 68.868 0.261 0.000 0.866 320 T HN -0.466 7.781 8.240 0.159 0.089 0.444 321 M N -0.073 119.566 119.600 0.065 0.000 2.319 321 M HA -0.124 nan 4.480 nan 0.000 0.265 321 M C 1.796 178.095 176.300 -0.002 0.000 1.068 321 M CA 0.809 56.121 55.300 0.020 0.000 1.118 321 M CB -1.457 31.140 32.600 -0.006 0.000 1.395 321 M HN -0.119 8.133 8.290 0.073 0.081 0.435 322 E N 1.139 121.343 120.200 0.006 0.000 2.106 322 E HA -0.374 nan 4.350 nan 0.000 0.192 322 E C 2.475 179.076 176.600 0.001 0.000 0.984 322 E CA 3.313 59.709 56.400 -0.005 0.000 0.806 322 E CB -0.161 29.537 29.700 -0.004 0.000 0.750 322 E HN 0.059 8.328 8.360 0.020 0.103 0.458 323 N N -1.092 117.620 118.700 0.020 0.000 2.244 323 N HA -0.223 nan 4.740 nan 0.000 0.183 323 N C 2.062 177.589 175.510 0.029 0.000 1.016 323 N CA 2.785 55.849 53.050 0.024 0.000 0.866 323 N CB -0.094 38.416 38.487 0.037 0.000 0.980 323 N HN -0.357 8.042 8.380 0.033 0.000 0.430 324 A N -0.236 122.603 122.820 0.032 0.000 1.898 324 A HA -0.185 nan 4.320 nan 0.000 0.216 324 A C 2.697 180.284 177.584 0.004 0.000 1.181 324 A CA 2.712 54.771 52.037 0.037 0.000 0.620 324 A CB -0.661 18.361 19.000 0.036 0.000 0.819 324 A HN -0.294 7.769 8.150 0.032 0.106 0.442 325 Q N -1.526 118.258 119.800 -0.027 0.000 2.291 325 Q HA -0.272 nan 4.340 nan 0.000 0.206 325 Q C 1.851 177.839 176.000 -0.020 0.000 0.976 325 Q CA 2.473 58.247 55.803 -0.048 0.000 0.875 325 Q CB 0.011 28.712 28.738 -0.061 0.000 0.927 325 Q HN -0.168 8.087 8.270 -0.025 0.000 0.450 326 K N -2.676 117.722 120.400 -0.003 0.000 2.379 326 K HA 0.001 nan 4.320 nan 0.000 0.194 326 K C 0.052 176.664 176.600 0.020 0.000 1.031 326 K CA 0.237 56.526 56.287 0.004 0.000 1.037 326 K CB 0.677 33.178 32.500 0.002 0.000 0.824 326 K HN -0.476 7.640 8.250 -0.000 0.134 0.516 327 G N -2.211 106.613 108.800 0.040 0.000 2.695 327 G HA2 0.375 nan 3.960 nan 0.000 0.213 327 G HA3 0.375 nan 3.960 nan 0.000 0.213 327 G C -1.180 173.788 174.900 0.113 0.000 1.406 327 G CA -1.549 43.596 45.100 0.075 0.000 1.049 327 G HN -0.606 7.528 8.290 0.036 0.178 0.573 328 E N -1.391 118.935 120.200 0.209 0.000 2.321 328 E HA 0.285 nan 4.350 nan 0.000 0.278 328 E C -0.630 176.210 176.600 0.399 0.000 0.902 328 E CA -1.745 54.820 56.400 0.275 0.000 0.758 328 E CB 4.267 34.159 29.700 0.320 0.000 1.213 328 E HN 0.054 8.567 8.360 0.255 0.000 0.426 329 I N 3.177 123.915 120.570 0.281 0.000 2.683 329 I HA -0.155 nan 4.170 nan 0.000 0.286 329 I C 0.501 176.785 176.117 0.279 0.000 1.175 329 I CA 0.507 61.977 61.300 0.285 0.000 1.429 329 I CB -0.549 37.571 38.000 0.201 0.000 1.371 329 I HN 0.536 8.866 8.210 0.200 0.000 0.569 330 M N 8.566 128.263 119.600 0.161 0.000 2.252 330 M HA 0.079 nan 4.480 nan 0.000 0.333 330 M C -1.595 174.597 176.300 -0.181 0.000 1.111 330 M CA -0.475 54.594 55.300 -0.385 0.000 1.140 330 M CB -0.409 31.816 32.600 -0.625 0.000 1.538 330 M HN 0.271 8.735 8.290 0.290 0.000 0.448 331 P HA 0.006 nan 4.420 nan 0.000 0.272 331 P C -1.486 175.641 177.300 -0.289 0.000 1.223 331 P CA 0.172 63.016 63.100 -0.426 0.000 0.784 331 P CB 0.251 31.393 31.700 -0.930 0.000 0.923 332 N N -2.359 116.284 118.700 -0.094 0.000 2.203 332 N HA -0.014 nan 4.740 nan 0.000 0.207 332 N C -0.098 175.353 175.510 -0.099 0.000 1.130 332 N CA -0.882 52.122 53.050 -0.076 0.000 0.861 332 N CB -0.176 38.375 38.487 0.106 0.000 1.005 332 N HN 0.120 8.517 8.380 0.029 0.000 0.507 333 I N -5.765 114.738 120.570 -0.112 0.000 2.892 333 I HA 0.099 nan 4.170 nan 0.000 0.287 333 I C -0.800 175.220 176.117 -0.161 0.000 1.205 333 I CA -0.597 60.656 61.300 -0.078 0.000 1.409 333 I CB -0.742 37.145 38.000 -0.188 0.000 1.367 333 I HN -0.685 7.339 8.210 -0.197 0.068 0.597 334 P HA -0.266 nan 4.420 nan 0.000 0.218 334 P C 1.043 178.294 177.300 -0.082 0.000 1.146 334 P CA 2.730 65.766 63.100 -0.107 0.000 0.813 334 P CB -0.265 31.408 31.700 -0.045 0.000 0.778 335 Q N -3.586 116.132 119.800 -0.136 0.000 2.436 335 Q HA -0.129 nan 4.340 nan 0.000 0.209 335 Q C 2.237 178.289 176.000 0.086 0.000 0.965 335 Q CA 2.619 58.382 55.803 -0.067 0.000 0.910 335 Q CB -1.189 27.385 28.738 -0.274 0.000 0.980 335 Q HN 0.458 8.557 8.270 -0.213 0.043 0.491 336 M N -0.585 119.017 119.600 0.004 0.000 2.202 336 M HA -0.304 nan 4.480 nan 0.000 0.262 336 M C 1.730 178.153 176.300 0.204 0.000 1.063 336 M CA 1.881 57.218 55.300 0.061 0.000 1.097 336 M CB -1.089 31.469 32.600 -0.071 0.000 1.382 336 M HN 0.002 8.062 8.290 -0.106 0.166 0.413 337 S N -0.425 115.375 115.700 0.167 0.000 2.368 337 S HA -0.281 nan 4.470 nan 0.000 0.225 337 S C 1.657 176.407 174.600 0.250 0.000 1.030 337 S CA 3.834 62.163 58.200 0.213 0.000 0.999 337 S CB -0.747 62.510 63.200 0.096 0.000 0.844 337 S HN -0.408 7.933 8.310 0.079 0.016 0.459 338 A N 1.760 124.705 122.820 0.209 0.000 1.929 338 A HA -0.166 nan 4.320 nan 0.000 0.216 338 A C 1.873 179.607 177.584 0.251 0.000 1.176 338 A CA 2.490 54.659 52.037 0.220 0.000 0.628 338 A CB -0.947 18.162 19.000 0.181 0.000 0.816 338 A HN -0.710 7.545 8.150 0.174 0.000 0.444 339 F N -0.004 120.000 119.950 0.090 0.000 2.069 339 F HA -0.424 nan 4.527 nan 0.000 0.298 339 F C 0.941 176.726 175.800 -0.024 0.000 1.113 339 F CA 3.755 61.708 58.000 -0.079 0.000 1.214 339 F CB 0.047 38.860 39.000 -0.312 0.000 0.978 339 F HN -0.387 8.139 8.300 0.376 0.000 0.474 340 W N -2.944 118.376 121.300 0.032 0.000 2.381 340 W HA -0.497 nan 4.660 nan 0.000 0.301 340 W C 2.106 178.595 176.519 -0.050 0.000 1.205 340 W CA 2.705 60.004 57.345 -0.077 0.000 1.285 340 W CB 0.241 29.769 29.460 0.113 0.000 1.133 340 W HN 0.011 8.415 8.180 0.372 0.000 0.521 341 Y N -0.289 120.122 120.300 0.184 0.000 2.242 341 Y HA -0.549 nan 4.550 nan 0.000 0.291 341 Y C 1.318 177.241 175.900 0.037 0.000 1.137 341 Y CA 3.662 61.822 58.100 0.101 0.000 1.181 341 Y CB 0.082 38.593 38.460 0.086 0.000 0.989 341 Y HN -0.282 8.262 8.280 0.440 0.000 0.527 342 A N -0.844 121.992 122.820 0.027 0.000 1.930 342 A HA -0.290 nan 4.320 nan 0.000 0.217 342 A C 2.060 179.541 177.584 -0.172 0.000 1.175 342 A CA 3.073 55.063 52.037 -0.078 0.000 0.627 342 A CB -0.680 18.327 19.000 0.012 0.000 0.815 342 A HN -0.146 8.100 8.150 0.159 0.000 0.443 343 V N -0.551 119.221 119.914 -0.237 0.000 2.719 343 V HA -0.361 nan 4.120 nan 0.000 0.252 343 V C 1.726 177.788 176.094 -0.054 0.000 1.065 343 V CA 3.751 65.936 62.300 -0.192 0.000 1.086 343 V CB -1.128 30.451 31.823 -0.407 0.000 0.700 343 V HN -0.031 7.981 8.190 -0.298 0.000 0.467 344 R N -0.672 119.799 120.500 -0.048 0.000 2.073 344 R HA -0.373 nan 4.340 nan 0.000 0.234 344 R C 1.689 177.928 176.300 -0.102 0.000 1.134 344 R CA 4.046 60.130 56.100 -0.027 0.000 0.952 344 R CB -0.173 30.105 30.300 -0.036 0.000 0.850 344 R HN -0.029 8.204 8.270 -0.061 0.000 0.433 345 T N 1.238 115.655 114.554 -0.228 0.000 2.708 345 T HA -0.297 nan 4.350 nan 0.000 0.266 345 T C 1.769 176.402 174.700 -0.111 0.000 1.037 345 T CA 4.543 66.513 62.100 -0.217 0.000 1.146 345 T CB -0.595 68.075 68.868 -0.331 0.000 0.865 345 T HN -0.450 7.595 8.240 -0.326 0.000 0.435 346 A N 0.730 123.495 122.820 -0.092 0.000 1.865 346 A HA -0.252 nan 4.320 nan 0.000 0.217 346 A C 1.706 179.273 177.584 -0.027 0.000 1.191 346 A CA 3.331 55.339 52.037 -0.049 0.000 0.623 346 A CB -0.869 18.109 19.000 -0.038 0.000 0.826 346 A HN -0.357 7.723 8.150 -0.117 0.000 0.444 347 V N -0.391 119.518 119.914 -0.008 0.000 2.295 347 V HA -0.480 nan 4.120 nan 0.000 0.246 347 V C 2.038 178.126 176.094 -0.009 0.000 1.049 347 V CA 4.554 66.861 62.300 0.011 0.000 1.024 347 V CB -0.736 31.123 31.823 0.060 0.000 0.648 347 V HN -0.224 7.962 8.190 -0.006 0.000 0.447 348 I N -0.920 119.639 120.570 -0.019 0.000 2.286 348 I HA -0.622 nan 4.170 nan 0.000 0.248 348 I C 1.840 177.939 176.117 -0.031 0.000 1.115 348 I CA 4.313 65.597 61.300 -0.027 0.000 1.392 348 I CB -0.443 37.538 38.000 -0.032 0.000 1.065 348 I HN -0.093 8.104 8.210 -0.021 0.000 0.418 349 N N 0.090 118.770 118.700 -0.034 0.000 2.142 349 N HA -0.268 nan 4.740 nan 0.000 0.186 349 N C 2.069 177.564 175.510 -0.025 0.000 1.023 349 N CA 3.136 56.169 53.050 -0.029 0.000 0.852 349 N CB -0.693 37.776 38.487 -0.030 0.000 0.998 349 N HN -0.108 8.248 8.380 -0.040 0.000 0.424 350 A N -0.908 121.897 122.820 -0.025 0.000 1.898 350 A HA -0.123 nan 4.320 nan 0.000 0.216 350 A C 2.095 179.662 177.584 -0.029 0.000 1.181 350 A CA 2.729 54.752 52.037 -0.024 0.000 0.620 350 A CB -0.717 18.270 19.000 -0.022 0.000 0.819 350 A HN -0.079 8.056 8.150 -0.025 0.000 0.442 351 A N -2.031 120.770 122.820 -0.032 0.000 1.930 351 A HA -0.149 nan 4.320 nan 0.000 0.217 351 A C 1.430 178.990 177.584 -0.039 0.000 1.175 351 A CA 2.294 54.307 52.037 -0.040 0.000 0.627 351 A CB -0.029 18.944 19.000 -0.046 0.000 0.815 351 A HN 0.011 8.143 8.150 -0.029 0.000 0.443 352 S N -3.385 112.295 115.700 -0.034 0.000 2.561 352 S HA -0.122 nan 4.470 nan 0.000 0.225 352 S C 1.211 175.795 174.600 -0.027 0.000 0.977 352 S CA 0.301 58.482 58.200 -0.031 0.000 0.926 352 S CB 0.662 63.846 63.200 -0.027 0.000 0.769 352 S HN -0.419 7.872 8.310 -0.032 0.000 0.533 353 G N 1.245 110.029 108.800 -0.026 0.000 2.143 353 G HA2 -0.369 nan 3.960 nan 0.000 0.248 353 G HA3 -0.369 nan 3.960 nan 0.000 0.248 353 G C 0.182 175.071 174.900 -0.018 0.000 0.991 353 G CA 0.466 45.552 45.100 -0.023 0.000 0.689 353 G HN -0.690 7.396 8.290 -0.028 0.188 0.522 354 R N -1.143 119.347 120.500 -0.018 0.000 2.153 354 R HA -0.141 nan 4.340 nan 0.000 0.218 354 R C 0.132 176.425 176.300 -0.012 0.000 1.072 354 R CA 1.792 57.884 56.100 -0.014 0.000 0.990 354 R CB 0.734 31.026 30.300 -0.014 0.000 0.889 354 R HN 0.027 8.244 8.270 -0.020 0.041 0.452 355 Q N -3.946 115.846 119.800 -0.014 0.000 2.456 355 Q HA 0.353 nan 4.340 nan 0.000 0.284 355 Q C -1.387 174.605 176.000 -0.012 0.000 1.061 355 Q CA -1.245 54.551 55.803 -0.011 0.000 0.799 355 Q CB 5.055 33.786 28.738 -0.011 0.000 1.445 355 Q HN -0.789 7.450 8.270 -0.017 0.021 0.411 356 T N -3.507 111.041 114.554 -0.009 0.000 2.788 356 T HA 0.173 nan 4.350 nan 0.000 0.287 356 T C 1.053 175.747 174.700 -0.010 0.000 1.007 356 T CA -1.464 60.630 62.100 -0.009 0.000 1.005 356 T CB 1.721 70.586 68.868 -0.005 0.000 1.012 356 T HN -0.141 8.353 8.240 -0.007 -0.258 0.530 357 V N 0.738 120.647 119.914 -0.010 0.000 2.343 357 V HA -0.369 nan 4.120 nan 0.000 0.247 357 V C 1.771 177.860 176.094 -0.007 0.000 1.051 357 V CA 4.344 66.638 62.300 -0.010 0.000 1.036 357 V CB -0.522 31.296 31.823 -0.009 0.000 0.654 357 V HN 0.441 8.625 8.190 -0.009 0.000 0.451 358 D N -1.710 118.688 120.400 -0.003 0.000 2.097 358 D HA -0.276 nan 4.640 nan 0.000 0.195 358 D C 2.779 179.078 176.300 -0.001 0.000 0.989 358 D CA 4.104 58.104 54.000 -0.001 0.000 0.827 358 D CB -0.681 40.120 40.800 0.002 0.000 0.966 358 D HN 0.385 8.754 8.370 -0.002 0.000 0.456 359 E N 0.207 120.406 120.200 -0.002 0.000 2.077 359 E HA -0.305 nan 4.350 nan 0.000 0.193 359 E C 2.285 178.883 176.600 -0.003 0.000 0.989 359 E CA 2.622 59.021 56.400 -0.001 0.000 0.800 359 E CB -0.184 29.515 29.700 -0.001 0.000 0.746 359 E HN -0.657 7.702 8.360 -0.002 0.000 0.452 360 A N -0.233 122.582 122.820 -0.008 0.000 1.877 360 A HA -0.219 nan 4.320 nan 0.000 0.216 360 A C 2.248 179.825 177.584 -0.012 0.000 1.186 360 A CA 3.162 55.191 52.037 -0.013 0.000 0.620 360 A CB -0.564 18.426 19.000 -0.017 0.000 0.822 360 A HN 0.093 8.238 8.150 -0.008 0.000 0.443 361 L N -3.127 118.090 121.223 -0.009 0.000 2.156 361 L HA -0.377 nan 4.340 nan 0.000 0.208 361 L C 2.087 178.954 176.870 -0.005 0.000 1.095 361 L CA 2.471 57.306 54.840 -0.008 0.000 0.770 361 L CB -0.463 41.590 42.059 -0.009 0.000 0.914 361 L HN 0.126 8.351 8.230 -0.009 0.000 0.439 362 K N 0.314 120.713 120.400 -0.001 0.000 2.026 362 K HA -0.423 nan 4.320 nan 0.000 0.208 362 K C 1.992 178.598 176.600 0.010 0.000 1.048 362 K CA 3.782 60.072 56.287 0.005 0.000 0.929 362 K CB -0.322 32.182 32.500 0.006 0.000 0.713 362 K HN -0.219 8.030 8.250 -0.002 0.000 0.439 363 D N -0.829 119.576 120.400 0.008 0.000 2.117 363 D HA -0.268 nan 4.640 nan 0.000 0.197 363 D C 2.195 178.505 176.300 0.018 0.000 0.987 363 D CA 3.190 57.199 54.000 0.015 0.000 0.829 363 D CB -0.519 40.288 40.800 0.011 0.000 0.961 363 D HN -0.509 7.863 8.370 0.004 0.000 0.460 364 A N -0.619 122.203 122.820 0.003 0.000 1.877 364 A HA -0.304 nan 4.320 nan 0.000 0.216 364 A C 1.998 179.590 177.584 0.014 0.000 1.186 364 A CA 3.185 55.221 52.037 -0.003 0.000 0.620 364 A CB -0.726 18.253 19.000 -0.036 0.000 0.822 364 A HN -0.465 7.683 8.150 -0.005 0.000 0.443 365 Q N -1.620 118.186 119.800 0.010 0.000 2.077 365 Q HA -0.386 nan 4.340 nan 0.000 0.206 365 Q C 2.438 178.461 176.000 0.039 0.000 0.989 365 Q CA 3.244 59.057 55.803 0.016 0.000 0.853 365 Q CB -0.280 28.462 28.738 0.006 0.000 0.907 365 Q HN 0.001 8.273 8.270 0.003 0.000 0.418 366 T N 2.198 116.774 114.554 0.038 0.000 2.684 366 T HA -0.382 nan 4.350 nan 0.000 0.267 366 T C 2.167 176.904 174.700 0.062 0.000 1.036 366 T CA 4.276 66.404 62.100 0.047 0.000 1.148 366 T CB -0.462 68.430 68.868 0.039 0.000 0.863 366 T HN -0.281 7.976 8.240 0.028 0.000 0.436 367 R N 1.339 121.879 120.500 0.066 0.000 2.073 367 R HA -0.241 nan 4.340 nan 0.000 0.234 367 R C 2.633 178.996 176.300 0.106 0.000 1.134 367 R CA 2.222 58.375 56.100 0.087 0.000 0.952 367 R CB -0.919 29.443 30.300 0.104 0.000 0.850 367 R HN -0.185 8.118 8.270 0.056 0.000 0.433 368 I N -2.896 117.741 120.570 0.111 0.000 2.315 368 I HA -0.357 nan 4.170 nan 0.000 0.248 368 I C 0.895 177.119 176.117 0.179 0.000 1.117 368 I CA 3.284 64.679 61.300 0.159 0.000 1.404 368 I CB 0.066 38.154 38.000 0.147 0.000 1.071 368 I HN 0.116 8.377 8.210 0.086 0.000 0.419 369 T N -5.951 108.686 114.554 0.137 0.000 3.148 369 T HA 0.051 nan 4.350 nan 0.000 0.253 369 T C 0.324 175.088 174.700 0.106 0.000 1.134 369 T CA -0.155 62.027 62.100 0.136 0.000 1.051 369 T CB -0.350 68.585 68.868 0.111 0.000 0.959 369 T HN -0.445 7.859 8.240 0.107 0.000 0.525 370 K N 0.000 120.457 120.400 0.094 0.000 2.780 370 K HA 0.000 nan 4.320 nan 0.000 0.191 370 K CA 0.000 56.331 56.287 0.074 0.000 0.838 370 K CB 0.000 32.540 32.500 0.066 0.000 1.064 370 K HN 0.000 8.132 8.250 0.100 0.178 0.543