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 1dmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE 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 0.000 176.558 176.600 -0.071 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 2 I N 1.578 122.111 120.570 -0.062 0.000 2.528 2 I HA 0.600 4.976 4.170 0.344 0.000 0.276 2 I C 1.702 177.788 176.117 -0.051 0.000 1.056 2 I CA 1.129 62.392 61.300 -0.061 0.000 1.858 2 I CB -1.489 36.480 38.000 -0.053 0.000 1.448 2 I HN 1.115 nan 8.210 nan 0.000 0.776 3 E N 1.708 121.877 120.200 -0.053 0.000 2.335 3 E HA -0.170 4.386 4.350 0.344 0.000 0.236 3 E C 1.406 177.987 176.600 -0.032 0.000 1.103 3 E CA 2.943 59.319 56.400 -0.040 0.000 1.010 3 E CB -1.442 28.232 29.700 -0.044 0.000 0.859 3 E HN 2.698 nan 8.360 nan 0.000 0.473 4 E N -3.142 117.038 120.200 -0.033 0.000 7.586 4 E HA 0.335 4.891 4.350 0.344 0.000 0.459 4 E C 1.580 178.172 176.600 -0.012 0.000 0.356 4 E CA 1.036 57.423 56.400 -0.022 0.000 0.644 4 E CB -2.279 27.410 29.700 -0.020 0.000 0.967 4 E HN 2.276 nan 8.360 nan 0.000 0.271 5 G N 1.434 110.232 108.800 -0.004 0.000 2.168 5 G HA2 -0.235 3.932 3.960 0.344 0.000 0.257 5 G HA3 -0.235 3.932 3.960 0.344 0.000 0.257 5 G C 0.371 175.279 174.900 0.013 0.000 0.997 5 G CA 1.311 46.415 45.100 0.006 0.000 0.708 5 G HN 1.045 nan 8.290 nan 0.000 0.520 6 K N -0.963 119.441 120.400 0.006 0.000 2.480 6 K HA 0.735 5.261 4.320 0.344 0.000 0.258 6 K C -0.821 175.767 176.600 -0.019 0.000 0.990 6 K CA -0.921 55.368 56.287 0.004 0.000 0.857 6 K CB 1.965 34.460 32.500 -0.008 0.000 1.384 6 K HN 0.066 nan 8.250 nan 0.000 0.446 7 L N 2.195 123.399 121.223 -0.033 0.000 2.381 7 L HA 0.510 5.056 4.340 0.344 0.000 0.274 7 L C -1.010 175.801 176.870 -0.098 0.000 0.988 7 L CA -1.031 53.742 54.840 -0.111 0.000 0.824 7 L CB 2.034 43.965 42.059 -0.213 0.000 1.263 7 L HN 0.346 nan 8.230 nan 0.000 0.410 8 V N 5.784 125.634 119.914 -0.107 0.000 2.525 8 V HA 0.586 4.912 4.120 0.344 0.000 0.299 8 V C -0.850 175.208 176.094 -0.059 0.000 1.034 8 V CA -0.194 62.072 62.300 -0.057 0.000 0.863 8 V CB 1.921 33.717 31.823 -0.046 0.000 0.999 8 V HN 0.607 nan 8.190 nan 0.000 0.423 9 I N 6.444 127.049 120.570 0.058 0.000 2.530 9 I HA 0.548 4.925 4.170 0.344 0.000 0.297 9 I C -1.189 175.188 176.117 0.433 0.000 1.011 9 I CA -0.389 61.024 61.300 0.188 0.000 1.107 9 I CB 2.140 40.260 38.000 0.201 0.000 1.285 9 I HN 0.554 nan 8.210 nan 0.000 0.436 10 W N 7.069 128.476 121.300 0.179 0.000 2.471 10 W HA 0.652 5.516 4.660 0.340 0.000 0.318 10 W C -0.652 176.048 176.519 0.303 0.000 1.034 10 W CA -0.880 56.569 57.345 0.174 0.000 1.224 10 W CB 1.379 30.911 29.460 0.120 0.000 1.335 10 W HN 0.167 nan 8.180 nan 0.000 0.452 11 I N 4.023 124.820 120.570 0.378 0.000 2.686 11 I HA 0.251 4.628 4.170 0.344 0.000 0.295 11 I C 0.068 176.317 176.117 0.219 0.000 1.114 11 I CA -0.954 60.535 61.300 0.315 0.000 1.038 11 I CB 1.625 39.708 38.000 0.139 0.000 1.238 11 I HN 0.178 nan 8.210 nan 0.000 0.420 12 N N 3.532 122.377 118.700 0.243 0.000 2.374 12 N HA 0.044 4.991 4.740 0.344 0.000 0.241 12 N C 1.032 176.600 175.510 0.095 0.000 1.262 12 N CA 1.027 54.189 53.050 0.187 0.000 0.880 12 N CB 1.491 40.051 38.487 0.122 0.000 1.105 12 N HN 0.800 nan 8.380 nan 0.000 0.438 13 G N 0.936 109.769 108.800 0.056 0.000 2.470 13 G HA2 -0.225 3.941 3.960 0.344 0.000 0.220 13 G HA3 -0.225 3.941 3.960 0.344 0.000 0.220 13 G C 0.613 175.580 174.900 0.111 0.000 1.121 13 G CA 0.877 45.968 45.100 -0.015 0.000 0.766 13 G HN 0.806 nan 8.290 nan 0.000 0.553 14 D N -0.010 120.436 120.400 0.077 0.000 2.434 14 D HA 0.097 4.943 4.640 0.344 0.000 0.232 14 D C 0.366 176.691 176.300 0.043 0.000 1.166 14 D CA 0.042 54.075 54.000 0.054 0.000 0.830 14 D CB 0.104 40.910 40.800 0.009 0.000 0.960 14 D HN 0.094 nan 8.370 nan 0.000 0.497 15 K N -0.935 119.523 120.400 0.097 0.000 2.378 15 K HA 0.513 5.039 4.320 0.344 0.000 0.244 15 K C 0.613 177.228 176.600 0.024 0.000 1.039 15 K CA -1.054 55.260 56.287 0.044 0.000 0.863 15 K CB 0.763 33.271 32.500 0.013 0.000 1.326 15 K HN -0.047 nan 8.250 nan 0.000 0.460 16 G N 1.681 110.455 108.800 -0.043 0.000 3.197 16 G HA2 0.048 4.214 3.960 0.344 0.000 0.257 16 G HA3 0.048 4.214 3.960 0.344 0.000 0.257 16 G C 0.637 175.483 174.900 -0.089 0.000 0.835 16 G CA -0.084 44.950 45.100 -0.109 0.000 2.001 16 G HN 0.596 nan 8.290 nan 0.000 0.625 17 Y N -1.011 119.241 120.300 -0.080 0.000 2.571 17 Y HA 0.046 4.801 4.550 0.340 0.000 0.294 17 Y C 1.741 177.636 175.900 -0.009 0.000 1.141 17 Y CA 0.625 58.696 58.100 -0.048 0.000 1.308 17 Y CB -0.369 38.056 38.460 -0.058 0.000 1.002 17 Y HN 0.320 nan 8.280 nan 0.000 0.551 18 N N 0.507 119.051 118.700 -0.261 0.000 2.387 18 N HA 0.077 5.023 4.740 0.344 0.000 0.176 18 N C 2.117 177.606 175.510 -0.035 0.000 1.022 18 N CA 0.800 53.778 53.050 -0.119 0.000 0.883 18 N CB -0.396 37.966 38.487 -0.208 0.000 1.019 18 N HN 0.471 nan 8.380 nan 0.000 0.435 19 G N 1.232 109.993 108.800 -0.065 0.000 2.402 19 G HA2 -0.198 3.969 3.960 0.344 0.000 0.216 19 G HA3 -0.198 3.969 3.960 0.344 0.000 0.216 19 G C 1.420 176.336 174.900 0.027 0.000 1.162 19 G CA 0.413 45.501 45.100 -0.020 0.000 0.777 19 G HN 0.155 nan 8.290 nan 0.000 0.539 20 L N 1.512 122.756 121.223 0.035 0.000 2.079 20 L HA 0.072 4.618 4.340 0.344 0.000 0.210 20 L C 3.005 179.977 176.870 0.169 0.000 1.081 20 L CA 2.080 56.975 54.840 0.092 0.000 0.752 20 L CB -0.750 41.332 42.059 0.039 0.000 0.896 20 L HN 0.245 nan 8.230 nan 0.000 0.433 21 A N -1.103 121.805 122.820 0.146 0.000 1.877 21 A HA -0.165 4.362 4.320 0.344 0.000 0.216 21 A C 2.149 179.828 177.584 0.158 0.000 1.186 21 A CA 1.495 53.629 52.037 0.161 0.000 0.620 21 A CB -0.595 18.494 19.000 0.148 0.000 0.822 21 A HN 0.466 nan 8.150 nan 0.000 0.443 22 E N -0.017 120.254 120.200 0.118 0.000 2.160 22 E HA -0.121 4.435 4.350 0.344 0.000 0.195 22 E C 2.108 178.793 176.600 0.142 0.000 0.991 22 E CA 1.272 57.736 56.400 0.106 0.000 0.810 22 E CB -0.441 29.297 29.700 0.064 0.000 0.742 22 E HN 0.416 nan 8.360 nan 0.000 0.466 23 V N 0.025 120.038 119.914 0.165 0.000 2.548 23 V HA -0.117 4.209 4.120 0.344 0.000 0.249 23 V C 2.326 178.644 176.094 0.373 0.000 1.055 23 V CA 1.668 64.083 62.300 0.191 0.000 1.065 23 V CB -0.809 31.077 31.823 0.105 0.000 0.681 23 V HN 0.283 nan 8.190 nan 0.000 0.462 24 G N 0.019 109.069 108.800 0.416 0.000 2.408 24 G HA2 -0.167 4.000 3.960 0.344 0.000 0.217 24 G HA3 -0.167 4.000 3.960 0.344 0.000 0.217 24 G C 1.658 176.766 174.900 0.347 0.000 1.150 24 G CA 0.413 45.784 45.100 0.453 0.000 0.776 24 G HN 0.396 nan 8.290 nan 0.000 0.542 25 K N 0.650 121.199 120.400 0.249 0.000 2.103 25 K HA -0.029 4.497 4.320 0.344 0.000 0.204 25 K C 2.346 179.067 176.600 0.203 0.000 1.052 25 K CA 1.275 57.672 56.287 0.184 0.000 0.945 25 K CB -0.174 32.406 32.500 0.133 0.000 0.722 25 K HN 0.315 nan 8.250 nan 0.000 0.443 26 K N 1.170 121.719 120.400 0.247 0.000 2.026 26 K HA -0.157 4.370 4.320 0.344 0.000 0.208 26 K C 1.970 178.813 176.600 0.404 0.000 1.048 26 K CA 1.155 57.605 56.287 0.272 0.000 0.929 26 K CB -0.572 32.077 32.500 0.248 0.000 0.713 26 K HN -0.012 nan 8.250 nan 0.000 0.439 27 F N 2.144 122.265 119.950 0.285 0.000 2.095 27 F HA -0.157 4.579 4.527 0.347 0.000 0.298 27 F C 2.129 177.956 175.800 0.045 0.000 1.104 27 F CA 2.221 60.237 58.000 0.027 0.000 1.232 27 F CB -0.516 38.438 39.000 -0.076 0.000 0.987 27 F HN 0.345 nan 8.300 nan 0.000 0.475 28 E N -0.038 120.226 120.200 0.106 0.000 2.267 28 E HA -0.291 4.265 4.350 0.344 0.000 0.197 28 E C 2.097 178.668 176.600 -0.049 0.000 0.998 28 E CA 1.217 57.611 56.400 -0.010 0.000 0.830 28 E CB -0.117 29.631 29.700 0.080 0.000 0.751 28 E HN 0.440 nan 8.360 nan 0.000 0.491 29 K N 0.099 120.503 120.400 0.006 0.000 2.137 29 K HA -0.074 4.452 4.320 0.344 0.000 0.202 29 K C 0.986 177.573 176.600 -0.021 0.000 1.052 29 K CA 1.475 57.768 56.287 0.011 0.000 0.961 29 K CB 0.385 32.918 32.500 0.055 0.000 0.741 29 K HN 0.042 nan 8.250 nan 0.000 0.452 30 D N -1.001 119.380 120.400 -0.031 0.000 2.350 30 D HA 0.009 4.856 4.640 0.344 0.000 0.213 30 D C 0.615 176.822 176.300 -0.155 0.000 1.031 30 D CA 0.656 54.634 54.000 -0.036 0.000 0.861 30 D CB 0.893 41.742 40.800 0.081 0.000 0.926 30 D HN 0.132 nan 8.370 nan 0.000 0.520 31 T N -1.871 112.505 114.554 -0.297 0.000 2.966 31 T HA 0.313 4.869 4.350 0.344 0.000 0.254 31 T C 1.580 176.134 174.700 -0.242 0.000 0.961 31 T CA 0.345 62.220 62.100 -0.376 0.000 0.915 31 T CB 1.362 69.657 68.868 -0.956 0.000 1.186 31 T HN 0.170 nan 8.240 nan 0.000 0.505 32 G N 1.922 110.615 108.800 -0.178 0.000 2.245 32 G HA2 -0.229 3.937 3.960 0.344 0.000 0.264 32 G HA3 -0.229 3.937 3.960 0.344 0.000 0.264 32 G C 0.130 174.984 174.900 -0.077 0.000 0.985 32 G CA -0.046 44.998 45.100 -0.095 0.000 0.625 32 G HN 0.482 nan 8.290 nan 0.000 0.536 33 I N 1.650 122.144 120.570 -0.126 0.000 2.441 33 I HA 0.260 4.637 4.170 0.344 0.000 0.287 33 I C 0.858 177.007 176.117 0.054 0.000 1.049 33 I CA -0.421 60.864 61.300 -0.024 0.000 1.381 33 I CB 1.016 39.043 38.000 0.046 0.000 1.409 33 I HN 0.126 nan 8.210 nan 0.000 0.523 34 K N 4.946 125.383 120.400 0.062 0.000 2.218 34 K HA 0.520 5.046 4.320 0.344 0.000 0.276 34 K C -0.506 176.145 176.600 0.085 0.000 1.022 34 K CA -0.495 55.837 56.287 0.075 0.000 0.946 34 K CB 1.360 33.888 32.500 0.046 0.000 1.000 34 K HN 0.293 nan 8.250 nan 0.000 0.468 35 V N 1.444 121.412 119.914 0.090 0.000 2.994 35 V HA 0.492 4.819 4.120 0.344 0.000 0.318 35 V C -0.337 175.778 176.094 0.036 0.000 1.085 35 V CA -0.729 61.583 62.300 0.021 0.000 0.998 35 V CB 2.117 33.933 31.823 -0.012 0.000 1.063 35 V HN 0.881 nan 8.190 nan 0.000 0.447 36 T N 1.195 115.759 114.554 0.017 0.000 3.483 36 T HA 0.423 4.979 4.350 0.344 0.000 0.329 36 T C -0.985 173.769 174.700 0.089 0.000 1.014 36 T CA -0.414 61.723 62.100 0.060 0.000 1.056 36 T CB 1.424 70.325 68.868 0.056 0.000 1.090 36 T HN 0.378 nan 8.240 nan 0.000 0.460 37 V N 3.441 123.434 119.914 0.131 0.000 2.435 37 V HA 0.606 4.933 4.120 0.344 0.000 0.290 37 V C -0.053 176.143 176.094 0.171 0.000 1.030 37 V CA -0.717 61.693 62.300 0.183 0.000 0.881 37 V CB 1.631 33.582 31.823 0.212 0.000 0.983 37 V HN 0.878 nan 8.190 nan 0.000 0.445 38 E N 2.601 122.899 120.200 0.164 0.000 2.369 38 E HA 0.640 5.196 4.350 0.344 0.000 0.270 38 E C -1.404 175.095 176.600 -0.169 0.000 0.909 38 E CA -0.882 55.466 56.400 -0.085 0.000 0.775 38 E CB 2.289 31.955 29.700 -0.056 0.000 1.270 38 E HN 1.004 nan 8.360 nan 0.000 0.445 39 H N -1.369 117.523 119.070 -0.298 0.000 2.439 39 H HA 0.303 5.065 4.556 0.343 0.000 0.228 39 H C -2.698 172.431 175.328 -0.332 0.000 1.423 39 H CA -2.071 53.771 56.048 -0.343 0.000 1.386 39 H CB -0.328 29.118 29.762 -0.527 0.000 1.641 39 H HN 0.176 nan 8.280 nan 0.000 0.508 40 P HA 0.066 nan 4.420 nan 0.000 0.275 40 P C -0.222 176.906 177.300 -0.287 0.000 1.227 40 P CA -0.224 62.608 63.100 -0.447 0.000 0.781 40 P CB 1.464 32.749 31.700 -0.692 0.000 0.906 41 D N 2.972 123.260 120.400 -0.188 0.000 2.449 41 D HA -0.047 4.800 4.640 0.344 0.000 0.236 41 D C 0.879 177.102 176.300 -0.129 0.000 1.149 41 D CA 0.441 54.377 54.000 -0.107 0.000 0.878 41 D CB 0.339 41.094 40.800 -0.075 0.000 1.198 41 D HN 0.330 nan 8.370 nan 0.000 0.446 42 K N 0.926 121.279 120.400 -0.079 0.000 3.035 42 K HA -0.214 4.312 4.320 0.344 0.000 0.262 42 K C 1.311 177.821 176.600 -0.150 0.000 1.024 42 K CA 0.201 56.431 56.287 -0.095 0.000 0.748 42 K CB -1.759 30.693 32.500 -0.079 0.000 1.247 42 K HN 0.481 nan 8.250 nan 0.000 0.482 43 L N 0.022 121.131 121.223 -0.190 0.000 2.127 43 L HA -0.117 4.429 4.340 0.344 0.000 0.211 43 L C 2.169 178.969 176.870 -0.118 0.000 1.089 43 L CA 2.266 56.967 54.840 -0.232 0.000 0.757 43 L CB -0.490 41.416 42.059 -0.255 0.000 0.899 43 L HN 0.307 nan 8.230 nan 0.000 0.434 44 E N 0.377 120.353 120.200 -0.374 0.000 2.338 44 E HA -0.246 4.310 4.350 0.344 0.000 0.197 44 E C 1.452 177.974 176.600 -0.129 0.000 1.007 44 E CA 1.580 57.663 56.400 -0.529 0.000 0.849 44 E CB -0.168 28.735 29.700 -1.328 0.000 0.774 44 E HN 0.787 nan 8.360 nan 0.000 0.506 45 E N 0.436 120.583 120.200 -0.088 0.000 2.290 45 E HA 0.111 4.668 4.350 0.344 0.000 0.197 45 E C 1.810 178.429 176.600 0.030 0.000 0.948 45 E CA 0.194 56.586 56.400 -0.013 0.000 0.895 45 E CB 0.376 30.053 29.700 -0.039 0.000 0.865 45 E HN 0.130 nan 8.360 nan 0.000 0.486 46 K N 0.038 120.463 120.400 0.042 0.000 2.103 46 K HA -0.087 4.440 4.320 0.344 0.000 0.204 46 K C 1.815 178.543 176.600 0.213 0.000 1.052 46 K CA 0.789 57.134 56.287 0.097 0.000 0.945 46 K CB -0.135 32.396 32.500 0.051 0.000 0.722 46 K HN 0.059 nan 8.250 nan 0.000 0.443 47 F N 3.484 123.533 119.950 0.165 0.000 2.025 47 F HA -0.198 4.539 4.527 0.350 0.000 0.297 47 F C -1.068 174.627 175.800 -0.175 0.000 1.132 47 F CA 1.547 59.578 58.000 0.051 0.000 1.191 47 F CB -1.111 37.828 39.000 -0.101 0.000 0.963 47 F HN -0.022 nan 8.300 nan 0.000 0.481 48 P HA -0.263 nan 4.420 nan 0.000 0.217 48 P C 1.248 178.394 177.300 -0.256 0.000 1.148 48 P CA 2.391 65.308 63.100 -0.305 0.000 0.828 48 P CB -0.526 31.159 31.700 -0.025 0.000 0.783 49 Q N 0.588 120.296 119.800 -0.153 0.000 1.994 49 Q HA -0.093 4.454 4.340 0.344 0.000 0.198 49 Q C 2.246 178.149 176.000 -0.162 0.000 0.976 49 Q CA 2.095 57.828 55.803 -0.118 0.000 0.828 49 Q CB -1.441 27.264 28.738 -0.055 0.000 0.894 49 Q HN 0.176 nan 8.270 nan 0.000 0.432 50 V N -0.745 119.072 119.914 -0.161 0.000 2.427 50 V HA -0.061 4.266 4.120 0.344 0.000 0.248 50 V C 2.394 178.299 176.094 -0.316 0.000 1.051 50 V CA 1.741 63.932 62.300 -0.182 0.000 1.048 50 V CB -1.162 30.610 31.823 -0.086 0.000 0.666 50 V HN 0.455 nan 8.190 nan 0.000 0.456 51 A N 0.678 123.176 122.820 -0.537 0.000 1.930 51 A HA 0.177 4.703 4.320 0.344 0.000 0.217 51 A C 2.524 179.861 177.584 -0.411 0.000 1.175 51 A CA 1.959 53.612 52.037 -0.641 0.000 0.627 51 A CB -1.078 17.158 19.000 -1.274 0.000 0.815 51 A HN 1.047 nan 8.150 nan 0.000 0.443 52 A N -0.160 122.457 122.820 -0.339 0.000 1.986 52 A HA -0.113 4.413 4.320 0.344 0.000 0.220 52 A C 2.042 179.522 177.584 -0.174 0.000 1.171 52 A CA 2.191 54.095 52.037 -0.221 0.000 0.640 52 A CB -1.113 17.787 19.000 -0.168 0.000 0.811 52 A HN 0.894 nan 8.150 nan 0.000 0.451 53 T N -4.347 110.103 114.554 -0.175 0.000 3.264 53 T HA 0.450 5.007 4.350 0.344 0.000 0.257 53 T C 1.015 175.631 174.700 -0.140 0.000 0.976 53 T CA 0.787 62.806 62.100 -0.134 0.000 0.908 53 T CB -0.421 68.382 68.868 -0.107 0.000 1.082 53 T HN 1.701 nan 8.240 nan 0.000 0.567 54 G N 1.037 109.737 108.800 -0.167 0.000 2.225 54 G HA2 -0.226 3.941 3.960 0.344 0.000 0.267 54 G HA3 -0.226 3.941 3.960 0.344 0.000 0.267 54 G C -0.282 174.517 174.900 -0.169 0.000 1.024 54 G CA 0.423 45.428 45.100 -0.159 0.000 0.784 54 G HN 0.645 nan 8.290 nan 0.000 0.507 55 D N -1.222 119.053 120.400 -0.209 0.000 2.627 55 D HA 0.725 5.571 4.640 0.344 0.000 0.259 55 D C 1.019 177.132 176.300 -0.311 0.000 1.164 55 D CA 0.900 54.775 54.000 -0.208 0.000 1.087 55 D CB 0.727 41.432 40.800 -0.158 0.000 1.217 55 D HN 1.227 nan 8.370 nan 0.000 0.630 56 G N -0.358 108.245 108.800 -0.328 0.000 2.615 56 G HA2 -0.079 4.088 3.960 0.344 0.000 0.218 56 G HA3 -0.079 4.088 3.960 0.344 0.000 0.218 56 G C -2.601 171.960 174.900 -0.565 0.000 1.339 56 G CA -0.557 44.207 45.100 -0.559 0.000 0.884 56 G HN 0.492 nan 8.290 nan 0.000 0.559 57 P HA 0.375 nan 4.420 nan 0.000 0.280 57 P C -0.067 177.060 177.300 -0.288 0.000 1.272 57 P CA -0.221 62.522 63.100 -0.595 0.000 0.819 57 P CB 1.258 32.401 31.700 -0.930 0.000 1.122 58 D N -0.133 120.142 120.400 -0.208 0.000 2.123 58 D HA -0.018 4.828 4.640 0.344 0.000 0.200 58 D C 0.878 177.107 176.300 -0.118 0.000 0.976 58 D CA 1.556 55.474 54.000 -0.137 0.000 0.831 58 D CB 0.281 41.003 40.800 -0.129 0.000 0.974 58 D HN 0.369 nan 8.370 nan 0.000 0.469 59 I N -0.828 119.663 120.570 -0.131 0.000 2.647 59 I HA 0.368 4.745 4.170 0.344 0.000 0.295 59 I C -1.536 174.525 176.117 -0.093 0.000 1.078 59 I CA -0.793 60.434 61.300 -0.121 0.000 1.048 59 I CB 2.987 40.926 38.000 -0.101 0.000 1.239 59 I HN -0.290 nan 8.210 nan 0.000 0.421 60 I N 6.812 127.278 120.570 -0.174 0.000 2.509 60 I HA 0.495 4.871 4.170 0.344 0.000 0.293 60 I C -1.721 174.450 176.117 0.089 0.000 1.020 60 I CA -0.677 60.598 61.300 -0.042 0.000 1.088 60 I CB 1.872 39.570 38.000 -0.503 0.000 1.267 60 I HN 0.615 nan 8.210 nan 0.000 0.430 61 F N 7.365 127.519 119.950 0.340 0.000 2.411 61 F HA 0.487 5.214 4.527 0.333 0.000 0.352 61 F C -0.337 175.751 175.800 0.479 0.000 1.123 61 F CA -0.122 58.090 58.000 0.353 0.000 1.044 61 F CB 1.179 40.326 39.000 0.245 0.000 1.135 61 F HN 0.402 nan 8.300 nan 0.000 0.461 62 W N 2.485 123.941 121.300 0.259 0.000 3.153 62 W HA 0.618 5.504 4.660 0.377 0.000 0.316 62 W C -1.337 175.089 176.519 -0.155 0.000 1.255 62 W CA -1.301 56.119 57.345 0.125 0.000 1.192 62 W CB 1.596 31.233 29.460 0.295 0.000 1.400 62 W HN 0.605 nan 8.180 nan 0.000 0.568 63 A N 1.635 124.138 122.820 -0.529 0.000 2.520 63 A HA 0.027 4.553 4.320 0.344 0.000 0.235 63 A C 1.055 178.539 177.584 -0.168 0.000 1.065 63 A CA 1.150 53.021 52.037 -0.277 0.000 0.764 63 A CB -0.123 18.672 19.000 -0.342 0.000 1.002 63 A HN 0.857 nan 8.150 nan 0.000 0.502 64 H N 0.588 119.497 119.070 -0.267 0.000 2.456 64 H HA -0.157 4.562 4.556 0.272 0.000 0.296 64 H C 1.240 176.549 175.328 -0.031 0.000 1.079 64 H CA 1.372 57.259 56.048 -0.269 0.000 1.322 64 H CB -0.036 29.654 29.762 -0.119 0.000 1.388 64 H HN 0.728 nan 8.280 nan 0.000 0.538 65 D N 0.923 120.934 120.400 -0.648 0.000 2.263 65 D HA -0.177 4.670 4.640 0.344 0.000 0.208 65 D C 1.667 177.903 176.300 -0.107 0.000 0.971 65 D CA 0.625 54.391 54.000 -0.390 0.000 0.867 65 D CB -0.209 40.354 40.800 -0.396 0.000 0.929 65 D HN 0.331 nan 8.370 nan 0.000 0.492 66 R N -0.521 119.965 120.500 -0.022 0.000 2.200 66 R HA 0.060 4.606 4.340 0.344 0.000 0.208 66 R C 1.917 178.036 176.300 -0.301 0.000 1.033 66 R CA 0.033 56.027 56.100 -0.177 0.000 1.000 66 R CB -0.835 29.282 30.300 -0.305 0.000 0.906 66 R HN 0.227 nan 8.270 nan 0.000 0.462 67 F N 0.465 120.253 119.950 -0.270 0.000 2.307 67 F HA -0.032 4.719 4.527 0.373 0.000 0.301 67 F C 2.312 178.061 175.800 -0.084 0.000 1.076 67 F CA 1.080 59.020 58.000 -0.099 0.000 1.383 67 F CB -1.014 38.047 39.000 0.103 0.000 1.055 67 F HN 0.110 nan 8.300 nan 0.000 0.526 68 G N -0.674 108.187 108.800 0.102 0.000 2.421 68 G HA2 -0.066 4.100 3.960 0.344 0.000 0.217 68 G HA3 -0.066 4.100 3.960 0.344 0.000 0.217 68 G C 2.054 176.830 174.900 -0.207 0.000 1.143 68 G CA 0.691 45.804 45.100 0.022 0.000 0.784 68 G HN 0.487 nan 8.290 nan 0.000 0.541 69 G N -0.041 108.683 108.800 -0.126 0.000 2.394 69 G HA2 -0.137 4.029 3.960 0.344 0.000 0.215 69 G HA3 -0.137 4.029 3.960 0.344 0.000 0.215 69 G C 1.604 176.505 174.900 0.003 0.000 1.165 69 G CA 0.749 45.797 45.100 -0.086 0.000 0.784 69 G HN 0.306 nan 8.290 nan 0.000 0.535 70 Y N 1.344 121.588 120.300 -0.093 0.000 2.145 70 Y HA 0.008 4.769 4.550 0.352 0.000 0.286 70 Y C 3.140 178.936 175.900 -0.174 0.000 1.145 70 Y CA 0.269 58.313 58.100 -0.094 0.000 1.148 70 Y CB -1.123 37.272 38.460 -0.109 0.000 0.981 70 Y HN 0.266 nan 8.280 nan 0.000 0.507 71 A N 0.080 122.835 122.820 -0.109 0.000 2.015 71 A HA -0.223 4.303 4.320 0.344 0.000 0.219 71 A C 2.275 179.639 177.584 -0.367 0.000 1.163 71 A CA 1.543 53.408 52.037 -0.287 0.000 0.646 71 A CB -0.796 17.910 19.000 -0.490 0.000 0.806 71 A HN 0.608 nan 8.150 nan 0.000 0.448 72 Q N -0.589 118.967 119.800 -0.407 0.000 2.167 72 Q HA -0.051 4.495 4.340 0.344 0.000 0.202 72 Q C 1.358 177.311 176.000 -0.079 0.000 0.970 72 Q CA 1.818 57.495 55.803 -0.211 0.000 0.855 72 Q CB -0.265 28.410 28.738 -0.105 0.000 0.911 72 Q HN 0.389 nan 8.270 nan 0.000 0.438 73 S N -0.040 115.618 115.700 -0.070 0.000 2.671 73 S HA 0.217 4.893 4.470 0.344 0.000 0.220 73 S C 0.705 175.267 174.600 -0.063 0.000 0.951 73 S CA 0.397 58.567 58.200 -0.050 0.000 0.932 73 S CB 0.162 63.338 63.200 -0.040 0.000 0.777 73 S HN 0.742 nan 8.310 nan 0.000 0.508 74 G N 1.656 110.417 108.800 -0.065 0.000 2.356 74 G HA2 -0.251 3.915 3.960 0.344 0.000 0.296 74 G HA3 -0.251 3.915 3.960 0.344 0.000 0.296 74 G C 0.465 175.320 174.900 -0.075 0.000 1.022 74 G CA 0.341 45.406 45.100 -0.058 0.000 0.961 74 G HN 0.557 nan 8.290 nan 0.000 0.510 75 L N -1.537 119.638 121.223 -0.082 0.000 2.477 75 L HA 0.339 4.885 4.340 0.344 0.000 0.220 75 L C 1.373 178.215 176.870 -0.048 0.000 1.106 75 L CA 0.322 55.094 54.840 -0.113 0.000 0.851 75 L CB 0.025 41.985 42.059 -0.164 0.000 0.994 75 L HN 0.255 nan 8.230 nan 0.000 0.462 76 L N 0.293 121.488 121.223 -0.046 0.000 2.322 76 L HA 0.550 5.096 4.340 0.344 0.000 0.281 76 L C 0.209 177.057 176.870 -0.037 0.000 1.014 76 L CA -0.559 54.247 54.840 -0.057 0.000 0.815 76 L CB 1.816 43.808 42.059 -0.112 0.000 1.247 76 L HN -0.069 nan 8.230 nan 0.000 0.421 77 A N 2.792 125.594 122.820 -0.030 0.000 2.371 77 A HA 0.216 4.743 4.320 0.344 0.000 0.257 77 A C 0.072 177.653 177.584 -0.004 0.000 1.089 77 A CA -0.295 51.732 52.037 -0.015 0.000 0.794 77 A CB 0.451 19.444 19.000 -0.012 0.000 1.029 77 A HN 0.789 nan 8.150 nan 0.000 0.488 78 E N 0.875 121.077 120.200 0.003 0.000 2.373 78 E HA 0.354 4.910 4.350 0.344 0.000 0.267 78 E C -0.476 176.120 176.600 -0.007 0.000 1.032 78 E CA -0.231 56.174 56.400 0.008 0.000 0.889 78 E CB 0.412 30.121 29.700 0.015 0.000 0.984 78 E HN 0.572 nan 8.360 nan 0.000 0.425 79 I N 0.671 121.223 120.570 -0.031 0.000 2.607 79 I HA 0.473 4.849 4.170 0.344 0.000 0.305 79 I C -0.440 175.644 176.117 -0.054 0.000 0.995 79 I CA -0.572 60.689 61.300 -0.066 0.000 1.148 79 I CB 2.176 40.036 38.000 -0.233 0.000 1.323 79 I HN 0.354 nan 8.210 nan 0.000 0.461 80 T N 2.173 116.713 114.554 -0.023 0.000 3.305 80 T HA 0.523 5.080 4.350 0.344 0.000 0.348 80 T C -2.428 172.280 174.700 0.014 0.000 1.394 80 T CA -1.159 60.929 62.100 -0.020 0.000 1.549 80 T CB 0.121 68.986 68.868 -0.005 0.000 0.962 80 T HN 0.591 nan 8.240 nan 0.000 0.609 81 P HA 0.361 nan 4.420 nan 0.000 0.279 81 P C -0.550 176.781 177.300 0.051 0.000 1.252 81 P CA -0.304 62.871 63.100 0.125 0.000 0.811 81 P CB 1.021 32.919 31.700 0.329 0.000 1.035 82 D N 0.462 120.927 120.400 0.108 0.000 2.312 82 D HA 0.082 4.928 4.640 0.344 0.000 0.248 82 D C 0.750 177.085 176.300 0.059 0.000 1.086 82 D CA -0.552 53.487 54.000 0.064 0.000 0.948 82 D CB 1.579 42.423 40.800 0.073 0.000 1.162 82 D HN 0.234 nan 8.370 nan 0.000 0.446 83 K N 0.659 121.063 120.400 0.006 0.000 2.127 83 K HA -0.218 4.308 4.320 0.344 0.000 0.208 83 K C 1.869 178.484 176.600 0.025 0.000 1.047 83 K CA 1.823 58.100 56.287 -0.016 0.000 0.927 83 K CB -0.279 32.211 32.500 -0.017 0.000 0.716 83 K HN 0.611 nan 8.250 nan 0.000 0.450 84 A N -0.063 122.797 122.820 0.067 0.000 2.066 84 A HA -0.114 4.413 4.320 0.344 0.000 0.218 84 A C 1.781 179.449 177.584 0.141 0.000 1.157 84 A CA 0.760 52.848 52.037 0.084 0.000 0.670 84 A CB -0.355 18.694 19.000 0.082 0.000 0.804 84 A HN 0.379 nan 8.150 nan 0.000 0.453 85 F N 0.309 120.298 119.950 0.064 0.000 2.317 85 F HA 0.011 4.744 4.527 0.343 0.000 0.293 85 F C 2.322 178.250 175.800 0.214 0.000 1.085 85 F CA 1.446 59.523 58.000 0.129 0.000 1.390 85 F CB -0.315 38.780 39.000 0.158 0.000 1.077 85 F HN 0.256 nan 8.300 nan 0.000 0.517 86 Q N 0.049 119.914 119.800 0.110 0.000 2.061 86 Q HA -0.231 4.316 4.340 0.344 0.000 0.204 86 Q C 1.352 177.433 176.000 0.135 0.000 0.984 86 Q CA 1.876 57.699 55.803 0.033 0.000 0.846 86 Q CB -0.382 28.140 28.738 -0.361 0.000 0.902 86 Q HN 0.323 nan 8.270 nan 0.000 0.421 87 D N 0.141 120.561 120.400 0.033 0.000 2.403 87 D HA -0.079 4.768 4.640 0.344 0.000 0.227 87 D C 0.837 177.107 176.300 -0.049 0.000 0.995 87 D CA 0.871 54.879 54.000 0.013 0.000 0.928 87 D CB 0.069 40.871 40.800 0.002 0.000 0.887 87 D HN 0.158 nan 8.370 nan 0.000 0.529 88 K N -0.381 119.951 120.400 -0.113 0.000 2.374 88 K HA 0.174 4.701 4.320 0.344 0.000 0.196 88 K C 0.347 176.786 176.600 -0.268 0.000 1.023 88 K CA 0.224 56.387 56.287 -0.207 0.000 1.103 88 K CB 0.897 33.227 32.500 -0.283 0.000 0.848 88 K HN 0.147 nan 8.250 nan 0.000 0.528 89 L N -0.056 121.042 121.223 -0.208 0.000 2.323 89 L HA 0.411 4.957 4.340 0.344 0.000 0.265 89 L C -0.370 176.356 176.870 -0.239 0.000 1.012 89 L CA -1.440 53.223 54.840 -0.294 0.000 0.820 89 L CB 0.581 42.384 42.059 -0.427 0.000 1.334 89 L HN -0.122 nan 8.230 nan 0.000 0.427 90 Y N 1.276 121.426 120.300 -0.250 0.000 2.526 90 Y HA 0.047 4.808 4.550 0.352 0.000 0.330 90 Y C -1.414 174.338 175.900 -0.247 0.000 1.156 90 Y CA -0.925 57.052 58.100 -0.205 0.000 1.419 90 Y CB 0.135 38.418 38.460 -0.294 0.000 1.250 90 Y HN 0.425 nan 8.280 nan 0.000 0.540 91 P HA -0.272 nan 4.420 nan 0.000 0.214 91 P C 1.608 179.013 177.300 0.175 0.000 1.163 91 P CA 1.875 65.119 63.100 0.240 0.000 0.889 91 P CB -0.175 31.671 31.700 0.243 0.000 0.790 92 F N 0.630 120.665 119.950 0.142 0.000 2.115 92 F HA -0.251 4.464 4.527 0.314 0.000 0.300 92 F C 1.920 177.738 175.800 0.031 0.000 1.092 92 F CA 2.112 60.156 58.000 0.073 0.000 1.245 92 F CB -2.571 36.448 39.000 0.032 0.000 0.995 92 F HN -0.044 nan 8.300 nan 0.000 0.481 93 T N -3.444 110.623 114.554 -0.812 0.000 2.977 93 T HA -0.222 4.334 4.350 0.344 0.000 0.271 93 T C 1.494 175.979 174.700 -0.359 0.000 1.105 93 T CA 1.258 62.960 62.100 -0.662 0.000 1.116 93 T CB -1.227 67.140 68.868 -0.835 0.000 0.878 93 T HN 0.632 nan 8.240 nan 0.000 0.509 94 W N 1.618 122.852 121.300 -0.110 0.000 2.476 94 W HA 0.169 5.044 4.660 0.359 0.000 0.281 94 W C 1.704 178.234 176.519 0.020 0.000 1.230 94 W CA 0.117 57.449 57.345 -0.023 0.000 1.287 94 W CB -0.039 29.421 29.460 -0.001 0.000 1.108 94 W HN 0.257 nan 8.180 nan 0.000 0.567 95 D N 0.066 120.607 120.400 0.235 0.000 2.350 95 D HA -0.110 4.736 4.640 0.344 0.000 0.216 95 D C 2.057 178.417 176.300 0.101 0.000 0.968 95 D CA 1.259 55.361 54.000 0.171 0.000 0.894 95 D CB -0.389 40.455 40.800 0.073 0.000 0.909 95 D HN 0.109 nan 8.370 nan 0.000 0.520 96 A N 0.089 122.937 122.820 0.047 0.000 2.067 96 A HA 0.016 4.543 4.320 0.344 0.000 0.217 96 A C 1.842 179.526 177.584 0.167 0.000 1.156 96 A CA 0.841 52.867 52.037 -0.018 0.000 0.683 96 A CB -0.027 18.753 19.000 -0.368 0.000 0.808 96 A HN 0.238 nan 8.150 nan 0.000 0.455 97 V N -3.573 116.453 119.914 0.187 0.000 3.319 97 V HA 0.362 4.688 4.120 0.344 0.000 0.317 97 V C 0.347 176.621 176.094 0.300 0.000 1.411 97 V CA -0.528 61.931 62.300 0.265 0.000 1.112 97 V CB -0.655 31.300 31.823 0.220 0.000 1.031 97 V HN 0.319 nan 8.190 nan 0.000 0.448 98 R N 1.006 121.677 120.500 0.285 0.000 2.221 98 R HA 0.493 5.039 4.340 0.344 0.000 0.327 98 R C -1.452 175.012 176.300 0.274 0.000 1.033 98 R CA -0.441 55.807 56.100 0.247 0.000 0.887 98 R CB 1.293 31.716 30.300 0.205 0.000 1.057 98 R HN 0.532 nan 8.270 nan 0.000 0.455 99 Y N 3.728 124.121 120.300 0.156 0.000 2.341 99 Y HA 0.105 4.858 4.550 0.339 0.000 0.338 99 Y C 0.292 176.245 175.900 0.088 0.000 0.965 99 Y CA -0.731 57.455 58.100 0.143 0.000 1.108 99 Y CB 1.007 39.553 38.460 0.143 0.000 1.180 99 Y HN 0.687 nan 8.280 nan 0.000 0.458 100 N N 4.230 122.603 118.700 -0.545 0.000 2.708 100 N HA -0.209 4.737 4.740 0.344 0.000 0.249 100 N C 0.755 176.213 175.510 -0.087 0.000 1.097 100 N CA 1.631 54.515 53.050 -0.276 0.000 0.710 100 N CB -1.072 37.382 38.487 -0.056 0.000 1.032 100 N HN 1.422 nan 8.380 nan 0.000 0.551 101 G N -1.071 107.680 108.800 -0.080 0.000 2.153 101 G HA2 -0.317 3.849 3.960 0.344 0.000 0.252 101 G HA3 -0.317 3.849 3.960 0.344 0.000 0.252 101 G C -0.100 174.807 174.900 0.012 0.000 0.994 101 G CA 0.962 46.037 45.100 -0.042 0.000 0.698 101 G HN 0.505 nan 8.290 nan 0.000 0.521 102 K N -0.488 119.950 120.400 0.065 0.000 2.316 102 K HA 0.549 5.076 4.320 0.344 0.000 0.251 102 K C -0.102 176.570 176.600 0.121 0.000 0.934 102 K CA -1.000 55.335 56.287 0.081 0.000 0.802 102 K CB 2.207 34.765 32.500 0.097 0.000 1.171 102 K HN 0.087 nan 8.250 nan 0.000 0.426 103 L N 4.021 125.292 121.223 0.081 0.000 2.433 103 L HA 0.061 4.607 4.340 0.344 0.000 0.275 103 L C 0.932 177.859 176.870 0.094 0.000 1.128 103 L CA 0.174 55.073 54.840 0.098 0.000 0.875 103 L CB 0.125 42.196 42.059 0.020 0.000 1.171 103 L HN 0.617 nan 8.230 nan 0.000 0.463 104 I N 1.135 121.799 120.570 0.157 0.000 4.154 104 I HA 0.675 5.051 4.170 0.344 0.000 0.334 104 I C 0.358 176.570 176.117 0.158 0.000 1.371 104 I CA -0.007 61.377 61.300 0.140 0.000 1.110 104 I CB 0.282 38.386 38.000 0.173 0.000 1.085 104 I HN 0.407 nan 8.210 nan 0.000 0.398 105 A N -0.423 122.491 122.820 0.157 0.000 2.544 105 A HA 0.704 5.231 4.320 0.344 0.000 0.291 105 A C -2.090 175.535 177.584 0.069 0.000 1.055 105 A CA -0.545 51.602 52.037 0.185 0.000 0.651 105 A CB 0.352 19.682 19.000 0.549 0.000 1.296 105 A HN 0.078 nan 8.150 nan 0.000 0.431 106 Y N 0.472 120.899 120.300 0.212 0.000 2.330 106 Y HA 0.515 5.269 4.550 0.340 0.000 0.336 106 Y C -2.200 173.693 175.900 -0.012 0.000 1.036 106 Y CA -2.179 56.012 58.100 0.151 0.000 1.125 106 Y CB 1.555 40.130 38.460 0.193 0.000 1.194 106 Y HN 0.361 nan 8.280 nan 0.000 0.469 107 P HA 0.085 nan 4.420 nan 0.000 0.276 107 P C -0.076 177.189 177.300 -0.058 0.000 1.253 107 P CA 0.183 63.183 63.100 -0.167 0.000 0.766 107 P CB 0.919 32.339 31.700 -0.467 0.000 0.845 108 I N 2.068 122.655 120.570 0.029 0.000 3.313 108 I HA 0.245 4.621 4.170 0.344 0.000 0.233 108 I C 1.154 177.301 176.117 0.050 0.000 1.050 108 I CA 0.283 61.639 61.300 0.094 0.000 1.499 108 I CB -1.635 36.500 38.000 0.225 0.000 1.373 108 I HN 0.217 nan 8.210 nan 0.000 0.458 109 A N 1.097 123.945 122.820 0.046 0.000 2.311 109 A HA 0.706 5.232 4.320 0.344 0.000 0.334 109 A C -0.756 176.836 177.584 0.013 0.000 1.139 109 A CA -0.342 51.717 52.037 0.036 0.000 0.830 109 A CB 1.609 20.633 19.000 0.041 0.000 1.234 109 A HN 0.045 nan 8.150 nan 0.000 0.483 110 V N 1.423 121.356 119.914 0.031 0.000 2.588 110 V HA 0.461 4.787 4.120 0.344 0.000 0.304 110 V C -0.320 175.816 176.094 0.070 0.000 1.042 110 V CA -0.418 61.916 62.300 0.057 0.000 0.877 110 V CB 1.515 33.394 31.823 0.093 0.000 0.996 110 V HN 1.002 nan 8.190 nan 0.000 0.425 111 E N 2.283 122.544 120.200 0.103 0.000 2.288 111 E HA 0.876 5.433 4.350 0.344 0.000 0.268 111 E C -0.741 175.963 176.600 0.174 0.000 0.885 111 E CA -0.656 55.820 56.400 0.125 0.000 0.767 111 E CB 2.599 32.419 29.700 0.200 0.000 1.220 111 E HN 0.900 nan 8.360 nan 0.000 0.427 112 A N 2.364 125.260 122.820 0.127 0.000 2.608 112 A HA 0.469 4.996 4.320 0.344 0.000 0.292 112 A C -1.427 176.173 177.584 0.026 0.000 1.066 112 A CA -0.710 51.396 52.037 0.114 0.000 0.676 112 A CB 0.789 19.822 19.000 0.056 0.000 1.277 112 A HN 0.527 nan 8.150 nan 0.000 0.413 113 L N 1.002 122.221 121.223 -0.007 0.000 2.453 113 L HA 0.554 5.101 4.340 0.344 0.000 0.261 113 L C 0.605 177.429 176.870 -0.076 0.000 1.179 113 L CA -0.033 54.754 54.840 -0.089 0.000 0.813 113 L CB 1.422 43.401 42.059 -0.133 0.000 1.110 113 L HN 0.741 nan 8.230 nan 0.000 0.466 114 S N 1.207 116.861 115.700 -0.078 0.000 2.627 114 S HA 0.445 5.121 4.470 0.344 0.000 0.283 114 S C -1.027 173.530 174.600 -0.072 0.000 1.127 114 S CA -0.611 57.563 58.200 -0.043 0.000 0.863 114 S CB 1.947 65.172 63.200 0.041 0.000 1.121 114 S HN 0.405 nan 8.310 nan 0.000 0.479 115 L N 3.460 124.637 121.223 -0.076 0.000 2.342 115 L HA 0.478 5.024 4.340 0.344 0.000 0.285 115 L C -1.267 175.593 176.870 -0.017 0.000 1.095 115 L CA 0.002 54.786 54.840 -0.093 0.000 0.843 115 L CB -0.628 41.350 42.059 -0.135 0.000 1.201 115 L HN 0.615 nan 8.230 nan 0.000 0.445 116 I N 6.888 127.407 120.570 -0.085 0.000 2.342 116 I HA 0.253 4.629 4.170 0.344 0.000 0.291 116 I C -0.471 175.604 176.117 -0.070 0.000 1.010 116 I CA -0.576 60.629 61.300 -0.158 0.000 1.308 116 I CB 1.003 38.756 38.000 -0.413 0.000 1.400 116 I HN 0.529 nan 8.210 nan 0.000 0.488 117 Y N 4.433 124.769 120.300 0.060 0.000 2.605 117 Y HA 0.514 5.269 4.550 0.341 0.000 0.343 117 Y C -0.685 175.480 175.900 0.442 0.000 1.036 117 Y CA -1.503 56.748 58.100 0.251 0.000 1.065 117 Y CB 0.909 39.426 38.460 0.095 0.000 1.288 117 Y HN 0.419 nan 8.280 nan 0.000 0.481 118 N N 2.312 121.309 118.700 0.495 0.000 2.437 118 N HA 0.123 5.069 4.740 0.344 0.000 0.243 118 N C 0.265 175.902 175.510 0.212 0.000 1.041 118 N CA -0.100 53.057 53.050 0.178 0.000 0.940 118 N CB 1.419 39.860 38.487 -0.077 0.000 1.133 118 N HN 0.864 nan 8.380 nan 0.000 0.506 119 K N 2.146 122.608 120.400 0.103 0.000 2.152 119 K HA -0.095 4.431 4.320 0.344 0.000 0.206 119 K C 0.646 177.306 176.600 0.100 0.000 1.048 119 K CA 1.385 57.752 56.287 0.135 0.000 0.933 119 K CB 0.307 32.808 32.500 0.001 0.000 0.721 119 K HN 0.509 nan 8.250 nan 0.000 0.447 120 D N -0.260 120.168 120.400 0.046 0.000 2.091 120 D HA -0.110 4.737 4.640 0.344 0.000 0.199 120 D C 1.605 177.921 176.300 0.026 0.000 0.980 120 D CA 0.992 55.003 54.000 0.018 0.000 0.831 120 D CB -0.077 40.715 40.800 -0.013 0.000 0.987 120 D HN 0.039 nan 8.370 nan 0.000 0.460 121 L N -0.412 120.829 121.223 0.030 0.000 2.179 121 L HA 0.068 4.614 4.340 0.344 0.000 0.208 121 L C 0.653 177.553 176.870 0.049 0.000 1.096 121 L CA 0.727 55.585 54.840 0.030 0.000 0.779 121 L CB -0.183 41.888 42.059 0.021 0.000 0.922 121 L HN -0.003 nan 8.230 nan 0.000 0.443 122 L N -0.312 120.968 121.223 0.094 0.000 2.490 122 L HA 0.412 4.958 4.340 0.344 0.000 0.256 122 L C -2.001 174.928 176.870 0.098 0.000 1.089 122 L CA -1.362 53.524 54.840 0.075 0.000 0.916 122 L CB 1.263 43.371 42.059 0.082 0.000 1.188 122 L HN -0.143 nan 8.230 nan 0.000 0.476 123 P HA -0.049 nan 4.420 nan 0.000 0.223 123 P C -0.423 176.878 177.300 0.002 0.000 1.144 123 P CA 1.095 64.228 63.100 0.055 0.000 0.783 123 P CB 0.195 31.907 31.700 0.019 0.000 0.771 124 N N -0.937 117.699 118.700 -0.106 0.000 2.425 124 N HA 0.194 5.140 4.740 0.344 0.000 0.289 124 N C -2.955 172.332 175.510 -0.372 0.000 1.074 124 N CA -1.408 51.511 53.050 -0.217 0.000 0.905 124 N CB 2.701 41.113 38.487 -0.125 0.000 1.586 124 N HN -0.105 nan 8.380 nan 0.000 0.490 125 P HA 0.316 nan 4.420 nan 0.000 0.278 125 P C -2.802 174.297 177.300 -0.336 0.000 1.238 125 P CA -1.061 61.661 63.100 -0.629 0.000 0.794 125 P CB 0.352 31.513 31.700 -0.900 0.000 0.955 126 P HA 0.194 nan 4.420 nan 0.000 0.271 126 P C 0.326 177.500 177.300 -0.210 0.000 1.216 126 P CA -0.033 62.948 63.100 -0.199 0.000 0.771 126 P CB 0.411 32.001 31.700 -0.184 0.000 0.864 127 K N 0.284 120.590 120.400 -0.157 0.000 2.374 127 K HA 0.211 4.738 4.320 0.344 0.000 0.196 127 K C 0.138 176.660 176.600 -0.129 0.000 1.023 127 K CA 0.462 56.662 56.287 -0.145 0.000 1.103 127 K CB 0.039 32.473 32.500 -0.109 0.000 0.848 127 K HN 0.428 nan 8.250 nan 0.000 0.528 128 T N -1.269 113.213 114.554 -0.120 0.000 2.876 128 T HA 0.202 4.758 4.350 0.344 0.000 0.289 128 T C 0.156 174.828 174.700 -0.047 0.000 1.014 128 T CA -0.672 61.397 62.100 -0.053 0.000 0.986 128 T CB 1.274 70.141 68.868 -0.002 0.000 1.021 128 T HN 0.135 nan 8.240 nan 0.000 0.458 129 W N 0.968 122.223 121.300 -0.075 0.000 2.453 129 W HA 0.047 4.907 4.660 0.334 0.000 0.289 129 W C 2.001 178.530 176.519 0.018 0.000 1.215 129 W CA 0.424 57.694 57.345 -0.125 0.000 1.297 129 W CB 0.097 29.309 29.460 -0.413 0.000 1.113 129 W HN 0.758 nan 8.180 nan 0.000 0.551 130 E N 0.311 120.659 120.200 0.247 0.000 2.160 130 E HA -0.255 4.301 4.350 0.344 0.000 0.195 130 E C 1.695 178.474 176.600 0.298 0.000 0.991 130 E CA 1.688 58.305 56.400 0.363 0.000 0.810 130 E CB -0.403 29.437 29.700 0.233 0.000 0.742 130 E HN 0.487 nan 8.360 nan 0.000 0.466 131 E N 0.329 120.633 120.200 0.173 0.000 2.465 131 E HA -0.002 4.554 4.350 0.344 0.000 0.191 131 E C 1.370 178.008 176.600 0.063 0.000 1.053 131 E CA 0.055 56.509 56.400 0.090 0.000 0.869 131 E CB -0.001 29.720 29.700 0.034 0.000 0.977 131 E HN 0.294 nan 8.360 nan 0.000 0.483 132 I N 0.979 121.618 120.570 0.116 0.000 2.480 132 I HA -0.018 4.358 4.170 0.344 0.000 0.251 132 I C -0.713 175.359 176.117 -0.076 0.000 1.124 132 I CA 0.029 61.359 61.300 0.050 0.000 1.444 132 I CB -0.937 37.141 38.000 0.130 0.000 1.098 132 I HN 0.107 nan 8.210 nan 0.000 0.428 133 P HA -0.169 nan 4.420 nan 0.000 0.215 133 P C 1.563 178.696 177.300 -0.278 0.000 1.153 133 P CA 1.717 64.450 63.100 -0.611 0.000 0.853 133 P CB 0.037 31.502 31.700 -0.393 0.000 0.788 134 A N -0.794 121.988 122.820 -0.063 0.000 1.902 134 A HA -0.166 4.360 4.320 0.344 0.000 0.217 134 A C 2.209 179.799 177.584 0.009 0.000 1.181 134 A CA 1.364 53.407 52.037 0.010 0.000 0.623 134 A CB -1.706 17.308 19.000 0.024 0.000 0.818 134 A HN 0.140 nan 8.150 nan 0.000 0.443 135 L N -0.248 120.969 121.223 -0.010 0.000 2.127 135 L HA -0.206 4.340 4.340 0.344 0.000 0.211 135 L C 2.110 178.990 176.870 0.016 0.000 1.089 135 L CA 2.238 57.077 54.840 -0.001 0.000 0.757 135 L CB -0.265 41.786 42.059 -0.013 0.000 0.899 135 L HN 0.525 nan 8.230 nan 0.000 0.434 136 D N -0.651 119.753 120.400 0.006 0.000 2.117 136 D HA -0.211 4.635 4.640 0.344 0.000 0.198 136 D C 2.129 178.494 176.300 0.108 0.000 0.982 136 D CA 1.543 55.584 54.000 0.069 0.000 0.828 136 D CB 0.106 40.960 40.800 0.091 0.000 0.967 136 D HN 0.383 nan 8.370 nan 0.000 0.464 137 K N 0.420 120.893 120.400 0.123 0.000 2.097 137 K HA -0.035 4.492 4.320 0.344 0.000 0.205 137 K C 2.116 178.754 176.600 0.063 0.000 1.050 137 K CA 0.952 57.305 56.287 0.109 0.000 0.938 137 K CB -0.321 32.251 32.500 0.120 0.000 0.718 137 K HN 0.023 nan 8.250 nan 0.000 0.442 138 E N 0.918 121.148 120.200 0.049 0.000 2.085 138 E HA -0.135 4.421 4.350 0.344 0.000 0.194 138 E C 1.902 178.520 176.600 0.030 0.000 0.994 138 E CA 1.210 57.629 56.400 0.032 0.000 0.801 138 E CB -0.020 29.693 29.700 0.022 0.000 0.743 138 E HN 0.382 nan 8.360 nan 0.000 0.453 139 L N -0.057 121.187 121.223 0.035 0.000 2.307 139 L HA -0.047 4.499 4.340 0.344 0.000 0.211 139 L C 2.332 179.223 176.870 0.036 0.000 1.099 139 L CA 0.549 55.409 54.840 0.033 0.000 0.816 139 L CB 0.077 42.159 42.059 0.037 0.000 0.952 139 L HN -0.075 nan 8.230 nan 0.000 0.455 140 K N -0.204 120.224 120.400 0.047 0.000 2.362 140 K HA -0.038 4.488 4.320 0.344 0.000 0.200 140 K C 1.967 178.585 176.600 0.029 0.000 1.046 140 K CA 0.870 57.182 56.287 0.042 0.000 0.952 140 K CB -0.010 32.522 32.500 0.054 0.000 0.753 140 K HN 0.275 nan 8.250 nan 0.000 0.466 141 A N 1.573 124.409 122.820 0.027 0.000 2.121 141 A HA -0.157 4.370 4.320 0.344 0.000 0.218 141 A C 1.425 179.018 177.584 0.014 0.000 1.154 141 A CA 1.373 53.421 52.037 0.019 0.000 0.679 141 A CB -0.247 18.764 19.000 0.019 0.000 0.795 141 A HN 0.378 nan 8.150 nan 0.000 0.458 142 K N -2.456 117.953 120.400 0.015 0.000 2.387 142 K HA 0.431 4.957 4.320 0.344 0.000 0.203 142 K C 0.813 177.419 176.600 0.009 0.000 1.030 142 K CA 0.476 56.769 56.287 0.010 0.000 1.099 142 K CB 0.089 32.593 32.500 0.008 0.000 0.863 142 K HN 0.691 nan 8.250 nan 0.000 0.529 143 G N 1.462 110.269 108.800 0.013 0.000 2.157 143 G HA2 -0.191 3.976 3.960 0.344 0.000 0.239 143 G HA3 -0.191 3.976 3.960 0.344 0.000 0.239 143 G C -0.412 174.497 174.900 0.014 0.000 0.982 143 G CA -0.096 45.011 45.100 0.011 0.000 0.650 143 G HN 0.191 nan 8.290 nan 0.000 0.527 144 K N 0.726 121.138 120.400 0.019 0.000 2.267 144 K HA 0.761 5.287 4.320 0.344 0.000 0.246 144 K C 0.359 176.983 176.600 0.042 0.000 0.954 144 K CA -0.147 56.154 56.287 0.024 0.000 0.824 144 K CB 1.790 34.301 32.500 0.019 0.000 1.167 144 K HN 0.432 nan 8.250 nan 0.000 0.431 145 S N -0.552 115.180 115.700 0.053 0.000 2.690 145 S HA 0.587 5.263 4.470 0.344 0.000 0.291 145 S C 0.933 175.584 174.600 0.085 0.000 1.138 145 S CA -0.470 57.775 58.200 0.076 0.000 1.013 145 S CB 1.699 64.951 63.200 0.086 0.000 1.053 145 S HN 0.591 nan 8.310 nan 0.000 0.539 146 A N 0.341 123.217 122.820 0.094 0.000 1.835 146 A HA 0.406 4.933 4.320 0.344 0.000 0.213 146 A C 0.517 178.175 177.584 0.123 0.000 1.210 146 A CA 0.878 52.968 52.037 0.088 0.000 0.605 146 A CB -0.625 18.413 19.000 0.063 0.000 0.860 146 A HN 0.766 nan 8.150 nan 0.000 0.447 147 L N -2.183 119.132 121.223 0.153 0.000 2.371 147 L HA 0.834 5.380 4.340 0.344 0.000 0.262 147 L C -0.936 176.077 176.870 0.238 0.000 1.006 147 L CA -0.499 54.465 54.840 0.207 0.000 0.818 147 L CB 2.093 44.294 42.059 0.237 0.000 1.354 147 L HN 0.384 nan 8.230 nan 0.000 0.415 148 M N 4.810 124.577 119.600 0.280 0.000 2.265 148 M HA 0.543 5.229 4.480 0.344 0.000 0.251 148 M C -1.940 174.544 176.300 0.306 0.000 1.005 148 M CA -0.232 55.207 55.300 0.232 0.000 0.998 148 M CB 1.129 33.826 32.600 0.162 0.000 2.070 148 M HN 0.526 nan 8.290 nan 0.000 0.476 149 F N 1.391 121.386 119.950 0.075 0.000 2.675 149 F HA 0.708 5.441 4.527 0.343 0.000 0.324 149 F C -0.695 175.103 175.800 -0.004 0.000 1.106 149 F CA -1.310 56.727 58.000 0.062 0.000 0.970 149 F CB 0.840 39.956 39.000 0.193 0.000 1.385 149 F HN 0.463 nan 8.300 nan 0.000 0.489 150 N N 1.560 120.275 118.700 0.025 0.000 2.427 150 N HA 0.169 5.115 4.740 0.344 0.000 0.269 150 N C 0.094 175.533 175.510 -0.118 0.000 1.235 150 N CA 0.125 53.038 53.050 -0.228 0.000 0.934 150 N CB 0.443 38.473 38.487 -0.761 0.000 1.121 150 N HN 0.804 nan 8.380 nan 0.000 0.480 151 L N 2.004 123.112 121.223 -0.193 0.000 2.513 151 L HA 0.117 4.663 4.340 0.344 0.000 0.222 151 L C 1.343 178.198 176.870 -0.025 0.000 1.096 151 L CA 0.177 54.910 54.840 -0.178 0.000 0.857 151 L CB 0.070 41.973 42.059 -0.260 0.000 1.026 151 L HN 0.460 nan 8.230 nan 0.000 0.469 152 Q N 0.174 119.966 119.800 -0.013 0.000 2.482 152 Q HA 0.034 4.581 4.340 0.344 0.000 0.209 152 Q C -0.045 176.005 176.000 0.083 0.000 0.961 152 Q CA 0.539 56.353 55.803 0.019 0.000 0.945 152 Q CB 0.201 28.935 28.738 -0.006 0.000 1.012 152 Q HN 0.223 nan 8.270 nan 0.000 0.515 153 E N -0.021 120.282 120.200 0.171 0.000 2.263 153 E HA 0.211 4.767 4.350 0.344 0.000 0.268 153 E C -2.036 174.834 176.600 0.450 0.000 0.884 153 E CA -2.201 54.375 56.400 0.293 0.000 0.766 153 E CB 1.821 31.745 29.700 0.373 0.000 1.196 153 E HN -0.228 nan 8.360 nan 0.000 0.416 154 P HA -0.222 nan 4.420 nan 0.000 0.217 154 P C 1.086 178.840 177.300 0.757 0.000 1.148 154 P CA 1.086 64.522 63.100 0.559 0.000 0.828 154 P CB 0.067 32.085 31.700 0.530 0.000 0.783 155 Y N 0.102 120.768 120.300 0.610 0.000 2.114 155 Y HA -0.227 4.427 4.550 0.174 0.000 0.282 155 Y C 2.169 178.371 175.900 0.503 0.000 1.165 155 Y CA 1.776 60.221 58.100 0.575 0.000 1.148 155 Y CB -1.057 37.531 38.460 0.214 0.000 0.972 155 Y HN -0.228 nan 8.280 nan 0.000 0.504 156 F N -0.572 119.682 119.950 0.507 0.000 2.259 156 F HA -0.113 4.651 4.527 0.396 0.000 0.298 156 F C 2.570 178.685 175.800 0.525 0.000 1.088 156 F CA 1.677 59.968 58.000 0.485 0.000 1.358 156 F CB -0.736 38.611 39.000 0.578 0.000 1.040 156 F HN 0.150 nan 8.300 nan 0.000 0.505 157 T N -3.797 111.148 114.554 0.653 0.000 3.037 157 T HA -0.140 4.416 4.350 0.344 0.000 0.252 157 T C 1.900 176.808 174.700 0.346 0.000 1.073 157 T CA -0.026 62.379 62.100 0.510 0.000 1.091 157 T CB -0.775 68.308 68.868 0.358 0.000 0.935 157 T HN 0.495 nan 8.240 nan 0.000 0.488 158 W N 3.088 124.500 121.300 0.185 0.000 2.321 158 W HA -0.091 4.769 4.660 0.334 0.000 0.306 158 W C -1.583 174.888 176.519 -0.080 0.000 1.217 158 W CA 1.315 58.689 57.345 0.048 0.000 1.257 158 W CB -1.095 28.382 29.460 0.029 0.000 1.145 158 W HN 0.269 nan 8.180 nan 0.000 0.509 159 P HA -0.263 nan 4.420 nan 0.000 0.218 159 P C 1.736 178.897 177.300 -0.232 0.000 1.154 159 P CA 1.936 64.941 63.100 -0.158 0.000 0.872 159 P CB -0.563 31.121 31.700 -0.027 0.000 0.790 160 L N -1.140 119.931 121.223 -0.253 0.000 2.068 160 L HA 0.013 4.559 4.340 0.344 0.000 0.204 160 L C 2.326 178.913 176.870 -0.471 0.000 1.076 160 L CA 1.462 56.014 54.840 -0.479 0.000 0.753 160 L CB -1.278 40.290 42.059 -0.819 0.000 0.910 160 L HN -0.180 nan 8.230 nan 0.000 0.439 161 I N 0.205 120.499 120.570 -0.461 0.000 2.286 161 I HA -0.252 4.124 4.170 0.344 0.000 0.248 161 I C 2.420 178.136 176.117 -0.669 0.000 1.115 161 I CA 1.318 62.323 61.300 -0.492 0.000 1.392 161 I CB -0.596 37.172 38.000 -0.387 0.000 1.065 161 I HN 0.362 nan 8.210 nan 0.000 0.418 162 A N 0.377 122.592 122.820 -1.008 0.000 2.169 162 A HA 0.196 4.723 4.320 0.344 0.000 0.212 162 A C 2.495 179.860 177.584 -0.366 0.000 1.153 162 A CA 0.918 52.456 52.037 -0.831 0.000 0.756 162 A CB -0.517 17.793 19.000 -1.151 0.000 0.813 162 A HN 0.366 nan 8.150 nan 0.000 0.471 163 A N 0.464 123.122 122.820 -0.270 0.000 1.909 163 A HA -0.302 4.225 4.320 0.344 0.000 0.221 163 A C 1.670 179.226 177.584 -0.047 0.000 1.223 163 A CA 2.357 54.342 52.037 -0.087 0.000 0.658 163 A CB -0.557 18.463 19.000 0.033 0.000 0.831 163 A HN 0.461 nan 8.150 nan 0.000 0.462 164 D N -3.195 117.184 120.400 -0.035 0.000 2.388 164 D HA 0.394 5.240 4.640 0.344 0.000 0.221 164 D C 0.804 177.082 176.300 -0.036 0.000 1.133 164 D CA 1.027 54.997 54.000 -0.050 0.000 0.831 164 D CB 0.099 40.850 40.800 -0.082 0.000 0.962 164 D HN 0.489 nan 8.370 nan 0.000 0.502 165 G N -1.288 107.497 108.800 -0.025 0.000 3.259 165 G HA2 -0.030 4.136 3.960 0.344 0.000 0.217 165 G HA3 -0.030 4.136 3.960 0.344 0.000 0.217 165 G C 0.770 175.727 174.900 0.095 0.000 0.993 165 G CA -0.215 44.913 45.100 0.046 0.000 0.836 165 G HN 0.450 nan 8.290 nan 0.000 0.514 166 G N 0.276 109.050 108.800 -0.043 0.000 2.544 166 G HA2 0.647 4.813 3.960 0.344 0.000 0.242 166 G HA3 0.647 4.813 3.960 0.344 0.000 0.242 166 G C -0.316 174.701 174.900 0.196 0.000 1.247 166 G CA 0.613 45.661 45.100 -0.085 0.000 0.840 166 G HN 1.476 nan 8.290 nan 0.000 0.578 167 Y N -2.653 117.876 120.300 0.381 0.000 2.677 167 Y HA 0.672 5.425 4.550 0.339 0.000 0.334 167 Y C 0.610 176.738 175.900 0.380 0.000 1.196 167 Y CA -0.720 57.656 58.100 0.461 0.000 1.059 167 Y CB 0.734 39.338 38.460 0.239 0.000 1.315 167 Y HN 0.679 nan 8.280 nan 0.000 0.455 168 A N 0.899 123.851 122.820 0.220 0.000 1.859 168 A HA 0.492 5.019 4.320 0.344 0.000 0.212 168 A C -0.434 176.858 177.584 -0.487 0.000 1.238 168 A CA 0.960 52.731 52.037 -0.443 0.000 0.613 168 A CB -0.207 18.166 19.000 -1.045 0.000 0.904 168 A HN 0.553 nan 8.150 nan 0.000 0.457 169 F N -1.134 118.925 119.950 0.181 0.000 2.569 169 F HA 0.541 5.269 4.527 0.336 0.000 0.312 169 F C -0.170 175.878 175.800 0.412 0.000 1.109 169 F CA -1.138 57.025 58.000 0.272 0.000 0.919 169 F CB 1.726 40.752 39.000 0.042 0.000 1.211 169 F HN -0.144 nan 8.300 nan 0.000 0.446 170 K N 1.690 122.404 120.400 0.523 0.000 2.368 170 K HA 0.146 4.672 4.320 0.344 0.000 0.282 170 K C -1.621 175.186 176.600 0.344 0.000 1.035 170 K CA 0.128 56.550 56.287 0.225 0.000 0.973 170 K CB 0.024 32.585 32.500 0.102 0.000 0.957 170 K HN 0.585 nan 8.250 nan 0.000 0.474 171 Y N 3.243 123.595 120.300 0.087 0.000 2.575 171 Y HA 0.191 4.956 4.550 0.359 0.000 0.326 171 Y C 0.382 176.243 175.900 -0.065 0.000 0.979 171 Y CA -0.378 57.685 58.100 -0.061 0.000 1.286 171 Y CB 1.077 39.471 38.460 -0.110 0.000 1.093 171 Y HN 0.765 nan 8.280 nan 0.000 0.501 172 E N 2.454 122.572 120.200 -0.136 0.000 2.472 172 E HA 0.031 4.588 4.350 0.344 0.000 0.196 172 E C -0.016 176.474 176.600 -0.184 0.000 1.033 172 E CA 0.963 57.297 56.400 -0.110 0.000 0.886 172 E CB 0.321 29.977 29.700 -0.073 0.000 0.944 172 E HN 0.878 nan 8.360 nan 0.000 0.492 173 N N -3.045 115.412 118.700 -0.405 0.000 2.323 173 N HA 0.121 5.067 4.740 0.344 0.000 0.318 173 N C 1.038 176.214 175.510 -0.557 0.000 0.772 173 N CA 0.568 53.402 53.050 -0.360 0.000 0.619 173 N CB 0.074 38.423 38.487 -0.230 0.000 2.293 173 N HN 0.066 nan 8.380 nan 0.000 1.086 174 G N -1.091 107.132 108.800 -0.961 0.000 4.511 174 G HA2 0.068 4.234 3.960 0.344 0.000 0.220 174 G HA3 0.068 4.234 3.960 0.344 0.000 0.220 174 G C -0.847 173.636 174.900 -0.695 0.000 0.733 174 G CA -0.322 44.283 45.100 -0.825 0.000 0.897 174 G HN 0.130 nan 8.290 nan 0.000 0.691 175 K N 0.284 120.236 120.400 -0.746 0.000 2.318 175 K HA 0.677 5.204 4.320 0.344 0.000 0.249 175 K C -1.567 174.769 176.600 -0.441 0.000 0.942 175 K CA -0.884 55.135 56.287 -0.447 0.000 0.808 175 K CB 1.657 34.001 32.500 -0.260 0.000 1.189 175 K HN 0.054 nan 8.250 nan 0.000 0.428 176 Y N 0.740 120.989 120.300 -0.085 0.000 2.328 176 Y HA 0.131 4.885 4.550 0.340 0.000 0.337 176 Y C 0.421 176.305 175.900 -0.027 0.000 1.008 176 Y CA -0.793 57.316 58.100 0.015 0.000 1.129 176 Y CB 1.115 39.563 38.460 -0.021 0.000 1.185 176 Y HN 0.409 nan 8.280 nan 0.000 0.476 177 D N 4.165 124.703 120.400 0.230 0.000 2.336 177 D HA 0.043 4.889 4.640 0.344 0.000 0.249 177 D C 0.816 177.277 176.300 0.268 0.000 1.213 177 D CA -0.126 53.981 54.000 0.178 0.000 0.870 177 D CB 0.607 41.502 40.800 0.159 0.000 1.076 177 D HN 0.666 nan 8.370 nan 0.000 0.483 178 I N 1.166 121.821 120.570 0.142 0.000 3.550 178 I HA 0.087 4.463 4.170 0.344 0.000 0.295 178 I C 0.820 177.112 176.117 0.292 0.000 1.291 178 I CA 0.489 61.874 61.300 0.142 0.000 1.298 178 I CB 0.204 38.164 38.000 -0.067 0.000 1.026 178 I HN -0.012 nan 8.210 nan 0.000 0.491 179 K N 0.373 120.924 120.400 0.251 0.000 2.440 179 K HA 0.210 4.736 4.320 0.344 0.000 0.207 179 K C -0.259 176.462 176.600 0.201 0.000 1.112 179 K CA 0.150 56.553 56.287 0.194 0.000 1.036 179 K CB 0.360 32.936 32.500 0.126 0.000 0.935 179 K HN 0.276 nan 8.250 nan 0.000 0.564 180 D N 1.599 122.161 120.400 0.271 0.000 2.479 180 D HA 0.154 5.001 4.640 0.344 0.000 0.247 180 D C -0.975 175.532 176.300 0.345 0.000 1.119 180 D CA -0.346 53.822 54.000 0.280 0.000 0.922 180 D CB 0.441 41.401 40.800 0.266 0.000 1.014 180 D HN -0.298 nan 8.370 nan 0.000 0.510 181 V N 2.024 122.029 119.914 0.152 0.000 2.472 181 V HA 0.683 5.010 4.120 0.344 0.000 0.290 181 V C 1.222 177.164 176.094 -0.253 0.000 1.037 181 V CA -0.737 61.509 62.300 -0.090 0.000 0.908 181 V CB 1.951 33.690 31.823 -0.141 0.000 0.985 181 V HN 0.588 nan 8.190 nan 0.000 0.454 182 G N 2.561 110.978 108.800 -0.639 0.000 4.804 182 G HA2 0.378 4.545 3.960 0.344 0.000 0.310 182 G HA3 0.378 4.545 3.960 0.344 0.000 0.310 182 G C 0.317 175.034 174.900 -0.306 0.000 1.389 182 G CA 0.001 44.547 45.100 -0.925 0.000 1.106 182 G HN 0.529 nan 8.290 nan 0.000 0.595 183 V N -0.605 119.241 119.914 -0.113 0.000 3.565 183 V HA 0.086 4.412 4.120 0.344 0.000 0.260 183 V C 1.385 177.470 176.094 -0.015 0.000 1.231 183 V CA 0.940 63.259 62.300 0.032 0.000 1.100 183 V CB 0.821 32.647 31.823 0.006 0.000 0.807 183 V HN 0.382 nan 8.190 nan 0.000 0.454 184 D N 0.537 120.907 120.400 -0.051 0.000 2.462 184 D HA 0.071 4.917 4.640 0.344 0.000 0.221 184 D C 0.548 176.829 176.300 -0.031 0.000 1.173 184 D CA -0.061 53.920 54.000 -0.032 0.000 0.831 184 D CB 0.092 40.879 40.800 -0.022 0.000 1.001 184 D HN 0.553 nan 8.370 nan 0.000 0.499 185 N N -0.266 118.404 118.700 -0.050 0.000 2.418 185 N HA 0.201 5.148 4.740 0.344 0.000 0.283 185 N C 1.239 176.740 175.510 -0.015 0.000 1.267 185 N CA 0.064 53.099 53.050 -0.024 0.000 0.975 185 N CB 0.148 38.625 38.487 -0.015 0.000 1.167 185 N HN -0.168 nan 8.380 nan 0.000 0.581 186 A N -0.401 122.418 122.820 -0.003 0.000 1.877 186 A HA 0.003 4.529 4.320 0.344 0.000 0.216 186 A C 2.072 179.653 177.584 -0.005 0.000 1.186 186 A CA 2.186 54.222 52.037 -0.001 0.000 0.620 186 A CB -1.710 17.291 19.000 0.001 0.000 0.822 186 A HN 0.810 nan 8.150 nan 0.000 0.443 187 G N -0.572 108.220 108.800 -0.012 0.000 2.446 187 G HA2 -0.023 4.144 3.960 0.344 0.000 0.217 187 G HA3 -0.023 4.144 3.960 0.344 0.000 0.217 187 G C 1.743 176.621 174.900 -0.035 0.000 1.168 187 G CA 1.556 46.642 45.100 -0.023 0.000 0.771 187 G HN 0.858 nan 8.290 nan 0.000 0.551 188 A N 0.339 123.121 122.820 -0.064 0.000 1.969 188 A HA 0.055 4.581 4.320 0.344 0.000 0.218 188 A C 2.289 179.848 177.584 -0.043 0.000 1.169 188 A CA 2.017 53.997 52.037 -0.094 0.000 0.635 188 A CB -0.280 18.677 19.000 -0.073 0.000 0.810 188 A HN 0.384 nan 8.150 nan 0.000 0.445 189 K N -0.442 119.952 120.400 -0.010 0.000 2.062 189 K HA 0.101 4.627 4.320 0.344 0.000 0.205 189 K C 2.317 178.946 176.600 0.049 0.000 1.051 189 K CA 0.925 57.219 56.287 0.011 0.000 0.941 189 K CB -0.275 32.232 32.500 0.012 0.000 0.719 189 K HN 0.404 nan 8.250 nan 0.000 0.440 190 A N 0.848 123.714 122.820 0.077 0.000 1.865 190 A HA -0.135 4.391 4.320 0.344 0.000 0.217 190 A C 2.366 180.147 177.584 0.327 0.000 1.191 190 A CA 2.135 54.282 52.037 0.183 0.000 0.623 190 A CB -1.366 17.706 19.000 0.119 0.000 0.826 190 A HN 0.446 nan 8.150 nan 0.000 0.444 191 G N -0.725 108.204 108.800 0.215 0.000 2.408 191 G HA2 -0.065 4.101 3.960 0.344 0.000 0.217 191 G HA3 -0.065 4.101 3.960 0.344 0.000 0.217 191 G C 1.460 176.265 174.900 -0.157 0.000 1.150 191 G CA 1.140 46.194 45.100 -0.077 0.000 0.776 191 G HN 0.485 nan 8.290 nan 0.000 0.542 192 L N 0.882 122.063 121.223 -0.069 0.000 2.156 192 L HA 0.115 4.661 4.340 0.344 0.000 0.208 192 L C 2.778 179.629 176.870 -0.031 0.000 1.095 192 L CA 2.081 56.886 54.840 -0.057 0.000 0.770 192 L CB -0.750 41.291 42.059 -0.029 0.000 0.914 192 L HN 0.133 nan 8.230 nan 0.000 0.439 193 T N -0.691 113.871 114.554 0.013 0.000 2.737 193 T HA -0.194 4.362 4.350 0.344 0.000 0.265 193 T C 1.625 176.338 174.700 0.022 0.000 1.038 193 T CA 1.783 63.901 62.100 0.029 0.000 1.144 193 T CB -0.533 68.376 68.868 0.068 0.000 0.866 193 T HN 0.371 nan 8.240 nan 0.000 0.434 194 F N 1.689 121.581 119.950 -0.097 0.000 2.126 194 F HA -0.111 4.622 4.527 0.344 0.000 0.299 194 F C 1.993 177.673 175.800 -0.199 0.000 1.096 194 F CA 0.959 58.859 58.000 -0.167 0.000 1.255 194 F CB -0.431 38.294 39.000 -0.459 0.000 0.997 194 F HN 0.049 nan 8.300 nan 0.000 0.479 195 L N -0.247 120.924 121.223 -0.086 0.000 2.083 195 L HA -0.138 4.409 4.340 0.344 0.000 0.209 195 L C 2.099 178.899 176.870 -0.117 0.000 1.083 195 L CA 1.532 56.305 54.840 -0.112 0.000 0.752 195 L CB -0.762 41.233 42.059 -0.105 0.000 0.899 195 L HN 0.061 nan 8.230 nan 0.000 0.433 196 V N -0.218 119.637 119.914 -0.099 0.000 2.358 196 V HA -0.268 4.058 4.120 0.344 0.000 0.246 196 V C 2.244 178.279 176.094 -0.099 0.000 1.047 196 V CA 1.853 64.105 62.300 -0.080 0.000 1.035 196 V CB -0.912 30.879 31.823 -0.054 0.000 0.658 196 V HN 0.414 nan 8.190 nan 0.000 0.452 197 D N 0.340 120.655 120.400 -0.142 0.000 2.133 197 D HA -0.174 4.673 4.640 0.344 0.000 0.195 197 D C 2.094 178.314 176.300 -0.133 0.000 0.997 197 D CA 1.278 55.183 54.000 -0.158 0.000 0.840 197 D CB -0.363 40.300 40.800 -0.229 0.000 0.947 197 D HN 0.332 nan 8.370 nan 0.000 0.452 198 L N 0.222 121.344 121.223 -0.169 0.000 2.083 198 L HA -0.124 4.423 4.340 0.344 0.000 0.209 198 L C 2.342 179.220 176.870 0.013 0.000 1.083 198 L CA 0.712 55.536 54.840 -0.025 0.000 0.752 198 L CB -0.215 41.821 42.059 -0.039 0.000 0.899 198 L HN 0.093 nan 8.230 nan 0.000 0.433 199 I N -0.663 119.882 120.570 -0.041 0.000 2.333 199 I HA -0.234 4.143 4.170 0.344 0.000 0.246 199 I C 2.320 178.403 176.117 -0.056 0.000 1.106 199 I CA 1.140 62.414 61.300 -0.043 0.000 1.411 199 I CB -0.246 37.720 38.000 -0.056 0.000 1.082 199 I HN 0.163 nan 8.210 nan 0.000 0.420 200 K N 0.964 121.325 120.400 -0.065 0.000 2.288 200 K HA -0.055 4.471 4.320 0.344 0.000 0.201 200 K C 0.814 177.356 176.600 -0.096 0.000 1.048 200 K CA 1.010 57.255 56.287 -0.070 0.000 0.956 200 K CB -0.121 32.341 32.500 -0.063 0.000 0.746 200 K HN 0.414 nan 8.250 nan 0.000 0.461 201 N N 0.669 119.290 118.700 -0.131 0.000 2.279 201 N HA 0.045 4.992 4.740 0.344 0.000 0.226 201 N C -0.777 174.506 175.510 -0.380 0.000 1.126 201 N CA -0.146 52.753 53.050 -0.252 0.000 0.846 201 N CB 0.664 38.984 38.487 -0.279 0.000 1.050 201 N HN -0.106 nan 8.380 nan 0.000 0.502 202 K N -0.374 119.908 120.400 -0.197 0.000 3.048 202 K HA -0.262 4.264 4.320 0.344 0.000 0.274 202 K C -0.176 176.365 176.600 -0.097 0.000 1.098 202 K CA 0.978 57.187 56.287 -0.130 0.000 0.807 202 K CB -2.277 30.153 32.500 -0.116 0.000 1.217 202 K HN 0.671 nan 8.250 nan 0.000 0.477 203 H N -1.295 117.767 119.070 -0.013 0.000 2.548 203 H HA 0.256 5.018 4.556 0.344 0.000 0.268 203 H C 0.827 176.170 175.328 0.024 0.000 0.975 203 H CA 0.562 56.616 56.048 0.010 0.000 1.195 203 H CB 0.319 30.089 29.762 0.012 0.000 1.397 203 H HN 0.107 nan 8.280 nan 0.000 0.572 204 M N -0.078 119.586 119.600 0.107 0.000 2.471 204 M HA 0.160 4.846 4.480 0.344 0.000 0.284 204 M C -1.404 174.894 176.300 -0.003 0.000 1.203 204 M CA -0.787 54.543 55.300 0.050 0.000 0.915 204 M CB 2.594 35.217 32.600 0.038 0.000 1.734 204 M HN -0.068 nan 8.290 nan 0.000 0.485 205 N N 0.487 119.176 118.700 -0.018 0.000 2.426 205 N HA 0.543 5.489 4.740 0.344 0.000 0.275 205 N C 0.494 175.970 175.510 -0.055 0.000 1.019 205 N CA 0.150 53.181 53.050 -0.032 0.000 0.941 205 N CB 1.773 40.247 38.487 -0.022 0.000 1.123 205 N HN 0.754 nan 8.380 nan 0.000 0.486 206 A N 2.446 125.236 122.820 -0.052 0.000 2.067 206 A HA -0.131 4.396 4.320 0.344 0.000 0.219 206 A C 0.740 178.289 177.584 -0.058 0.000 1.158 206 A CA 1.519 53.520 52.037 -0.059 0.000 0.661 206 A CB -0.298 18.674 19.000 -0.048 0.000 0.801 206 A HN 0.815 nan 8.150 nan 0.000 0.452 207 D N -1.631 118.740 120.400 -0.047 0.000 2.463 207 D HA 0.121 4.968 4.640 0.344 0.000 0.224 207 D C -0.162 176.112 176.300 -0.044 0.000 1.174 207 D CA -0.065 53.910 54.000 -0.041 0.000 0.829 207 D CB -0.886 39.897 40.800 -0.028 0.000 0.993 207 D HN -0.003 nan 8.370 nan 0.000 0.497 208 T N 2.066 116.582 114.554 -0.063 0.000 2.784 208 T HA 0.245 4.801 4.350 0.344 0.000 0.291 208 T C -0.081 174.574 174.700 -0.075 0.000 0.942 208 T CA -0.126 61.935 62.100 -0.064 0.000 1.161 208 T CB 0.478 69.297 68.868 -0.082 0.000 0.885 208 T HN 0.366 nan 8.240 nan 0.000 0.534 209 D N 1.749 122.121 120.400 -0.046 0.000 2.569 209 D HA 0.160 5.007 4.640 0.344 0.000 0.266 209 D C 1.122 177.401 176.300 -0.035 0.000 1.164 209 D CA -0.997 52.983 54.000 -0.034 0.000 1.071 209 D CB 0.197 40.997 40.800 -0.000 0.000 1.183 209 D HN 0.336 nan 8.370 nan 0.000 0.613 210 Y N 0.547 120.765 120.300 -0.136 0.000 2.053 210 Y HA -0.270 4.481 4.550 0.335 0.000 0.277 210 Y C 2.480 178.360 175.900 -0.033 0.000 1.159 210 Y CA 3.252 61.272 58.100 -0.134 0.000 1.125 210 Y CB -0.474 37.912 38.460 -0.123 0.000 0.969 210 Y HN 0.419 nan 8.280 nan 0.000 0.492 211 S N -0.237 115.594 115.700 0.219 0.000 2.419 211 S HA -0.193 4.484 4.470 0.344 0.000 0.233 211 S C 1.973 176.599 174.600 0.043 0.000 1.016 211 S CA 1.596 59.886 58.200 0.151 0.000 0.974 211 S CB -0.812 62.473 63.200 0.143 0.000 0.786 211 S HN 0.545 nan 8.310 nan 0.000 0.492 212 I N 1.995 122.574 120.570 0.015 0.000 2.277 212 I HA -0.048 4.328 4.170 0.344 0.000 0.243 212 I C 2.924 179.038 176.117 -0.005 0.000 1.094 212 I CA 1.013 62.316 61.300 0.005 0.000 1.393 212 I CB -0.528 37.471 38.000 -0.000 0.000 1.078 212 I HN 0.358 nan 8.210 nan 0.000 0.417 213 A N 0.215 123.011 122.820 -0.040 0.000 2.015 213 A HA -0.237 4.290 4.320 0.344 0.000 0.219 213 A C 2.258 179.833 177.584 -0.015 0.000 1.163 213 A CA 1.798 53.824 52.037 -0.018 0.000 0.646 213 A CB -0.530 18.451 19.000 -0.033 0.000 0.806 213 A HN 0.518 nan 8.150 nan 0.000 0.448 214 E N -0.044 120.104 120.200 -0.088 0.000 2.046 214 E HA -0.022 4.535 4.350 0.344 0.000 0.190 214 E C 2.149 178.781 176.600 0.054 0.000 0.982 214 E CA 0.935 57.308 56.400 -0.045 0.000 0.800 214 E CB -0.304 29.342 29.700 -0.089 0.000 0.756 214 E HN 0.467 nan 8.360 nan 0.000 0.449 215 A N 1.527 124.372 122.820 0.041 0.000 1.873 215 A HA -0.205 4.321 4.320 0.344 0.000 0.218 215 A C 2.478 180.089 177.584 0.045 0.000 1.193 215 A CA 2.303 54.367 52.037 0.045 0.000 0.629 215 A CB -1.170 17.852 19.000 0.036 0.000 0.826 215 A HN 0.453 nan 8.150 nan 0.000 0.447 216 A N -1.307 121.545 122.820 0.053 0.000 1.865 216 A HA -0.106 4.420 4.320 0.344 0.000 0.217 216 A C 2.122 179.746 177.584 0.066 0.000 1.191 216 A CA 1.818 53.888 52.037 0.055 0.000 0.623 216 A CB -0.812 18.229 19.000 0.069 0.000 0.826 216 A HN 0.760 nan 8.150 nan 0.000 0.444 217 F N 1.173 121.116 119.950 -0.011 0.000 2.134 217 F HA -0.158 4.581 4.527 0.353 0.000 0.299 217 F C 2.011 177.798 175.800 -0.022 0.000 1.097 217 F CA 2.084 60.076 58.000 -0.013 0.000 1.264 217 F CB -0.435 38.547 39.000 -0.030 0.000 1.001 217 F HN 0.309 nan 8.300 nan 0.000 0.479 218 N N -0.205 118.525 118.700 0.050 0.000 2.381 218 N HA -0.128 4.818 4.740 0.344 0.000 0.182 218 N C 1.279 176.745 175.510 -0.073 0.000 1.025 218 N CA 0.694 53.741 53.050 -0.006 0.000 0.888 218 N CB -0.067 38.468 38.487 0.080 0.000 0.965 218 N HN 0.348 nan 8.380 nan 0.000 0.438 219 K N -0.267 120.092 120.400 -0.068 0.000 2.367 219 K HA 0.107 4.634 4.320 0.344 0.000 0.194 219 K C 0.902 177.442 176.600 -0.100 0.000 1.027 219 K CA 0.301 56.552 56.287 -0.060 0.000 1.075 219 K CB 0.838 33.322 32.500 -0.026 0.000 0.845 219 K HN 0.197 nan 8.250 nan 0.000 0.529 220 G N 1.835 110.528 108.800 -0.178 0.000 2.175 220 G HA2 -0.299 3.867 3.960 0.344 0.000 0.244 220 G HA3 -0.299 3.867 3.960 0.344 0.000 0.244 220 G C 0.631 175.452 174.900 -0.131 0.000 0.982 220 G CA 0.500 45.476 45.100 -0.206 0.000 0.641 220 G HN 0.426 nan 8.290 nan 0.000 0.527 221 E N -0.272 119.880 120.200 -0.079 0.000 2.051 221 E HA 0.021 4.578 4.350 0.344 0.000 0.192 221 E C 1.435 178.031 176.600 -0.007 0.000 0.991 221 E CA 1.314 57.696 56.400 -0.030 0.000 0.799 221 E CB -0.013 29.683 29.700 -0.007 0.000 0.748 221 E HN 0.417 nan 8.360 nan 0.000 0.449 222 T N -1.474 113.086 114.554 0.011 0.000 2.929 222 T HA 0.468 5.024 4.350 0.344 0.000 0.284 222 T C 0.414 175.166 174.700 0.087 0.000 1.014 222 T CA -0.122 62.025 62.100 0.078 0.000 1.051 222 T CB 1.655 70.607 68.868 0.141 0.000 1.028 222 T HN 0.071 nan 8.240 nan 0.000 0.485 223 A N 3.737 126.638 122.820 0.135 0.000 2.195 223 A HA 0.467 4.994 4.320 0.344 0.000 0.210 223 A C 0.747 178.539 177.584 0.347 0.000 1.165 223 A CA 0.364 52.505 52.037 0.172 0.000 0.806 223 A CB -0.118 18.952 19.000 0.116 0.000 0.847 223 A HN 0.749 nan 8.150 nan 0.000 0.482 224 M N -2.495 117.317 119.600 0.353 0.000 2.716 224 M HA 0.535 5.221 4.480 0.344 0.000 0.278 224 M C -0.691 175.726 176.300 0.194 0.000 1.281 224 M CA -0.389 55.075 55.300 0.274 0.000 0.814 224 M CB 2.359 35.028 32.600 0.115 0.000 1.719 224 M HN 0.022 nan 8.290 nan 0.000 0.457 225 T N 0.488 115.018 114.554 -0.040 0.000 2.786 225 T HA 0.674 5.230 4.350 0.344 0.000 0.316 225 T C -2.185 172.443 174.700 -0.119 0.000 1.503 225 T CA -0.558 61.489 62.100 -0.088 0.000 1.019 225 T CB 1.486 70.201 68.868 -0.255 0.000 1.415 225 T HN 0.574 nan 8.240 nan 0.000 0.496 226 I N 3.666 124.224 120.570 -0.019 0.000 2.439 226 I HA 0.552 4.929 4.170 0.344 0.000 0.285 226 I C -0.324 175.886 176.117 0.155 0.000 1.021 226 I CA -0.699 60.585 61.300 -0.027 0.000 1.091 226 I CB 1.615 39.489 38.000 -0.211 0.000 1.242 226 I HN 0.456 nan 8.210 nan 0.000 0.439 227 N N 3.002 121.713 118.700 0.018 0.000 3.106 227 N HA 0.607 5.553 4.740 0.344 0.000 0.253 227 N C -0.868 174.432 175.510 -0.349 0.000 1.506 227 N CA -0.371 52.687 53.050 0.014 0.000 0.876 227 N CB 2.482 40.952 38.487 -0.029 0.000 1.452 227 N HN 0.625 nan 8.380 nan 0.000 0.542 228 G N -0.172 108.019 108.800 -1.015 0.000 2.667 228 G HA2 0.487 4.653 3.960 0.344 0.000 0.310 228 G HA3 0.487 4.653 3.960 0.344 0.000 0.310 228 G C -1.971 171.859 174.900 -1.783 0.000 1.259 228 G CA -1.149 42.914 45.100 -1.728 0.000 1.019 228 G HN 0.312 nan 8.290 nan 0.000 0.496 229 P HA -0.120 nan 4.420 nan 0.000 0.217 229 P C 1.421 178.055 177.300 -1.111 0.000 1.148 229 P CA 1.722 63.742 63.100 -1.801 0.000 0.828 229 P CB -0.019 31.001 31.700 -1.133 0.000 0.783 230 W N -0.164 120.874 121.300 -0.437 0.000 2.387 230 W HA 0.028 4.819 4.660 0.219 0.000 0.272 230 W C 1.815 178.273 176.519 -0.102 0.000 1.224 230 W CA 1.041 58.261 57.345 -0.208 0.000 1.210 230 W CB -1.806 27.578 29.460 -0.125 0.000 1.125 230 W HN -0.128 nan 8.180 nan 0.000 0.572 231 A N -0.290 122.288 122.820 -0.402 0.000 2.081 231 A HA 0.075 4.602 4.320 0.344 0.000 0.214 231 A C 1.592 179.203 177.584 0.046 0.000 1.158 231 A CA 0.716 52.709 52.037 -0.074 0.000 0.724 231 A CB -1.157 17.726 19.000 -0.195 0.000 0.826 231 A HN 0.353 nan 8.150 nan 0.000 0.463 232 W N 0.773 121.994 121.300 -0.131 0.000 2.321 232 W HA -0.199 4.688 4.660 0.380 0.000 0.306 232 W C 2.823 179.332 176.519 -0.016 0.000 1.217 232 W CA 1.016 58.306 57.345 -0.092 0.000 1.257 232 W CB -1.532 27.933 29.460 0.008 0.000 1.145 232 W HN 0.474 nan 8.180 nan 0.000 0.509 233 S N 0.470 116.317 115.700 0.245 0.000 2.402 233 S HA -0.212 4.465 4.470 0.344 0.000 0.233 233 S C 1.650 176.329 174.600 0.132 0.000 1.030 233 S CA 1.738 60.042 58.200 0.174 0.000 1.003 233 S CB -0.493 62.788 63.200 0.136 0.000 0.813 233 S HN 0.300 nan 8.310 nan 0.000 0.477 234 N N 0.703 119.473 118.700 0.117 0.000 2.376 234 N HA 0.118 5.065 4.740 0.344 0.000 0.177 234 N C 1.769 177.319 175.510 0.066 0.000 1.024 234 N CA 1.314 54.421 53.050 0.094 0.000 0.893 234 N CB -0.176 38.378 38.487 0.111 0.000 0.980 234 N HN 0.516 nan 8.380 nan 0.000 0.439 235 I N 1.223 121.805 120.570 0.020 0.000 2.353 235 I HA -0.176 4.200 4.170 0.344 0.000 0.248 235 I C 1.613 177.769 176.117 0.065 0.000 1.119 235 I CA 0.847 62.116 61.300 -0.050 0.000 1.417 235 I CB -0.241 37.490 38.000 -0.448 0.000 1.078 235 I HN -0.106 nan 8.210 nan 0.000 0.421 236 D N 1.072 121.554 120.400 0.137 0.000 2.103 236 D HA -0.175 4.671 4.640 0.344 0.000 0.190 236 D C 2.215 178.582 176.300 0.112 0.000 0.997 236 D CA 1.923 56.035 54.000 0.186 0.000 0.833 236 D CB -0.655 40.251 40.800 0.177 0.000 0.961 236 D HN 0.217 nan 8.370 nan 0.000 0.447 237 T N 0.435 115.042 114.554 0.088 0.000 2.685 237 T HA -0.199 4.357 4.350 0.344 0.000 0.268 237 T C 2.034 176.766 174.700 0.053 0.000 1.034 237 T CA 2.072 64.211 62.100 0.065 0.000 1.149 237 T CB -0.421 68.485 68.868 0.063 0.000 0.860 237 T HN 0.261 nan 8.240 nan 0.000 0.449 238 S N 0.658 116.391 115.700 0.054 0.000 2.474 238 S HA -0.086 4.591 4.470 0.344 0.000 0.235 238 S C 1.080 175.697 174.600 0.029 0.000 0.997 238 S CA 1.307 59.528 58.200 0.036 0.000 0.949 238 S CB -0.381 62.838 63.200 0.032 0.000 0.766 238 S HN 0.579 nan 8.310 nan 0.000 0.517 239 K N -0.748 119.683 120.400 0.051 0.000 3.391 239 K HA -0.101 4.426 4.320 0.344 0.000 0.307 239 K C -0.441 176.184 176.600 0.041 0.000 1.304 239 K CA 0.631 56.945 56.287 0.045 0.000 0.904 239 K CB -2.354 30.159 32.500 0.021 0.000 1.293 239 K HN 0.372 nan 8.250 nan 0.000 0.470 240 V N 1.508 121.457 119.914 0.057 0.000 2.775 240 V HA 0.057 4.384 4.120 0.344 0.000 0.299 240 V C 0.881 177.055 176.094 0.133 0.000 1.062 240 V CA -0.393 61.926 62.300 0.032 0.000 1.063 240 V CB 1.280 33.053 31.823 -0.084 0.000 0.994 240 V HN 0.233 nan 8.190 nan 0.000 0.483 241 N N 3.435 122.166 118.700 0.052 0.000 2.868 241 N HA 0.162 5.109 4.740 0.344 0.000 0.252 241 N C -0.758 174.765 175.510 0.022 0.000 1.130 241 N CA -0.425 52.631 53.050 0.010 0.000 1.026 241 N CB -0.280 38.186 38.487 -0.036 0.000 1.335 241 N HN 0.600 nan 8.380 nan 0.000 0.516 242 Y N -0.143 120.101 120.300 -0.094 0.000 2.488 242 Y HA 0.882 5.637 4.550 0.341 0.000 0.325 242 Y C 0.520 176.211 175.900 -0.348 0.000 1.204 242 Y CA -1.468 56.540 58.100 -0.154 0.000 1.229 242 Y CB 0.612 39.100 38.460 0.046 0.000 1.274 242 Y HN 0.170 nan 8.280 nan 0.000 0.493 243 G N 0.120 108.582 108.800 -0.563 0.000 2.569 243 G HA2 0.614 4.780 3.960 0.344 0.000 0.300 243 G HA3 0.614 4.780 3.960 0.344 0.000 0.300 243 G C -2.096 172.540 174.900 -0.440 0.000 1.269 243 G CA -1.167 43.532 45.100 -0.668 0.000 0.959 243 G HN 0.693 nan 8.290 nan 0.000 0.478 244 V N 0.169 119.933 119.914 -0.250 0.000 2.525 244 V HA 0.757 5.084 4.120 0.344 0.000 0.299 244 V C 0.082 176.172 176.094 -0.007 0.000 1.034 244 V CA -0.467 61.773 62.300 -0.100 0.000 0.863 244 V CB 1.335 33.054 31.823 -0.173 0.000 0.999 244 V HN 1.012 nan 8.190 nan 0.000 0.423 245 T N 2.377 116.967 114.554 0.059 0.000 2.696 245 T HA 0.627 5.183 4.350 0.344 0.000 0.291 245 T C -0.403 174.289 174.700 -0.013 0.000 1.095 245 T CA 0.023 62.146 62.100 0.039 0.000 1.026 245 T CB 1.904 70.838 68.868 0.110 0.000 1.390 245 T HN 1.004 nan 8.240 nan 0.000 0.513 246 V N 1.360 121.250 119.914 -0.041 0.000 3.139 246 V HA 0.465 4.791 4.120 0.344 0.000 0.307 246 V C 0.367 176.397 176.094 -0.107 0.000 1.095 246 V CA -0.404 61.855 62.300 -0.068 0.000 1.160 246 V CB -0.417 31.365 31.823 -0.069 0.000 1.003 246 V HN 0.775 nan 8.190 nan 0.000 0.489 247 L N 4.010 125.163 121.223 -0.117 0.000 2.417 247 L HA 0.393 4.939 4.340 0.344 0.000 0.268 247 L C -1.855 174.890 176.870 -0.208 0.000 1.158 247 L CA -1.589 53.145 54.840 -0.175 0.000 0.819 247 L CB 0.658 42.652 42.059 -0.109 0.000 1.112 247 L HN 0.575 nan 8.230 nan 0.000 0.458 248 P HA 0.087 nan 4.420 nan 0.000 0.272 248 P C -0.563 176.659 177.300 -0.129 0.000 1.230 248 P CA -0.459 62.404 63.100 -0.395 0.000 0.788 248 P CB 0.400 31.629 31.700 -0.784 0.000 0.949 249 T N -1.699 112.848 114.554 -0.011 0.000 2.899 249 T HA 0.555 5.111 4.350 0.344 0.000 0.284 249 T C -0.865 174.011 174.700 0.293 0.000 1.004 249 T CA -0.402 61.763 62.100 0.108 0.000 1.043 249 T CB 0.306 69.187 68.868 0.021 0.000 1.013 249 T HN 0.208 nan 8.240 nan 0.000 0.518 250 F N 2.117 122.086 119.950 0.031 0.000 2.553 250 F HA 0.475 5.208 4.527 0.344 0.000 0.335 250 F C 0.433 176.164 175.800 -0.114 0.000 1.148 250 F CA -1.497 56.446 58.000 -0.095 0.000 0.963 250 F CB 0.748 39.595 39.000 -0.255 0.000 1.217 250 F HN 0.888 nan 8.300 nan 0.000 0.441 251 K N 4.175 124.287 120.400 -0.480 0.000 3.192 251 K HA -0.184 4.342 4.320 0.344 0.000 0.278 251 K C 0.867 177.336 176.600 -0.217 0.000 1.164 251 K CA 0.815 56.821 56.287 -0.468 0.000 0.816 251 K CB -1.673 30.451 32.500 -0.626 0.000 1.256 251 K HN 1.447 nan 8.250 nan 0.000 0.497 252 G N -0.095 108.632 108.800 -0.121 0.000 2.168 252 G HA2 -0.313 3.853 3.960 0.344 0.000 0.263 252 G HA3 -0.313 3.853 3.960 0.344 0.000 0.263 252 G C -0.092 174.775 174.900 -0.056 0.000 0.977 252 G CA 0.767 45.825 45.100 -0.071 0.000 0.659 252 G HN 0.311 nan 8.290 nan 0.000 0.533 253 Q N 0.167 119.935 119.800 -0.054 0.000 2.309 253 Q HA 0.462 5.008 4.340 0.344 0.000 0.264 253 Q C -2.508 173.495 176.000 0.004 0.000 1.008 253 Q CA -2.000 53.782 55.803 -0.034 0.000 0.853 253 Q CB 2.211 30.917 28.738 -0.053 0.000 1.314 253 Q HN 0.179 nan 8.270 nan 0.000 0.448 254 P HA 0.039 nan 4.420 nan 0.000 0.269 254 P C -0.406 176.900 177.300 0.011 0.000 1.209 254 P CA 0.085 63.183 63.100 -0.004 0.000 0.776 254 P CB 0.560 32.242 31.700 -0.031 0.000 0.876 255 S N 1.960 117.683 115.700 0.038 0.000 2.562 255 S HA 0.113 4.789 4.470 0.344 0.000 0.281 255 S C 0.409 174.982 174.600 -0.044 0.000 1.333 255 S CA -0.156 58.071 58.200 0.045 0.000 1.052 255 S CB -0.075 63.209 63.200 0.141 0.000 0.884 255 S HN 0.263 nan 8.310 nan 0.000 0.506 256 K N 3.907 124.240 120.400 -0.111 0.000 2.484 256 K HA 0.263 4.789 4.320 0.344 0.000 0.226 256 K C -2.586 173.942 176.600 -0.119 0.000 1.031 256 K CA -1.889 54.327 56.287 -0.118 0.000 1.026 256 K CB 1.145 33.559 32.500 -0.142 0.000 1.412 256 K HN 0.421 nan 8.250 nan 0.000 0.492 257 P HA 0.075 nan 4.420 nan 0.000 0.275 257 P C -0.342 176.958 177.300 -0.001 0.000 1.228 257 P CA -0.323 62.737 63.100 -0.066 0.000 0.786 257 P CB 0.531 32.192 31.700 -0.064 0.000 0.927 258 F N 0.884 120.882 119.950 0.080 0.000 2.450 258 F HA 0.137 4.844 4.527 0.300 0.000 0.339 258 F C 0.785 176.688 175.800 0.172 0.000 1.146 258 F CA 0.226 58.322 58.000 0.161 0.000 1.267 258 F CB 0.470 39.605 39.000 0.224 0.000 1.178 258 F HN 0.006 nan 8.300 nan 0.000 0.585 259 V N 1.815 121.998 119.914 0.448 0.000 2.555 259 V HA 0.694 5.020 4.120 0.344 0.000 0.302 259 V C 0.216 176.546 176.094 0.392 0.000 1.038 259 V CA -0.882 61.612 62.300 0.322 0.000 0.887 259 V CB 1.450 33.398 31.823 0.207 0.000 0.991 259 V HN 0.876 nan 8.190 nan 0.000 0.434 260 G N 2.766 111.767 108.800 0.335 0.000 2.416 260 G HA2 0.611 4.778 3.960 0.344 0.000 0.324 260 G HA3 0.611 4.778 3.960 0.344 0.000 0.324 260 G C -1.117 173.881 174.900 0.164 0.000 1.194 260 G CA -0.449 44.858 45.100 0.345 0.000 0.922 260 G HN 0.553 nan 8.290 nan 0.000 0.467 261 V N 3.946 123.924 119.914 0.107 0.000 2.384 261 V HA 0.323 4.650 4.120 0.344 0.000 0.287 261 V C 0.442 176.524 176.094 -0.020 0.000 1.020 261 V CA -0.908 61.352 62.300 -0.067 0.000 0.850 261 V CB 1.551 33.202 31.823 -0.287 0.000 0.987 261 V HN 0.700 nan 8.190 nan 0.000 0.436 262 L N 4.247 125.454 121.223 -0.027 0.000 2.455 262 L HA 0.372 4.918 4.340 0.344 0.000 0.272 262 L C 0.153 177.019 176.870 -0.007 0.000 1.174 262 L CA 0.774 55.600 54.840 -0.023 0.000 0.869 262 L CB 1.242 43.320 42.059 0.032 0.000 1.130 262 L HN 0.782 nan 8.230 nan 0.000 0.474 263 S N 2.794 118.453 115.700 -0.068 0.000 2.599 263 S HA 0.802 5.478 4.470 0.344 0.000 0.287 263 S C -0.840 173.737 174.600 -0.039 0.000 1.105 263 S CA -0.594 57.551 58.200 -0.091 0.000 0.899 263 S CB 2.019 64.993 63.200 -0.377 0.000 1.100 263 S HN 0.759 nan 8.310 nan 0.000 0.482 264 A N 0.986 123.805 122.820 -0.002 0.000 2.330 264 A HA 0.850 5.377 4.320 0.344 0.000 0.313 264 A C 0.016 177.677 177.584 0.130 0.000 1.124 264 A CA -0.582 51.259 52.037 -0.326 0.000 0.774 264 A CB 0.955 19.524 19.000 -0.719 0.000 1.198 264 A HN 0.940 nan 8.150 nan 0.000 0.465 265 G N 0.814 109.684 108.800 0.117 0.000 2.498 265 G HA2 0.611 4.778 3.960 0.344 0.000 0.312 265 G HA3 0.611 4.778 3.960 0.344 0.000 0.312 265 G C -0.914 173.933 174.900 -0.089 0.000 1.230 265 G CA -0.635 44.492 45.100 0.045 0.000 0.968 265 G HN 0.673 nan 8.290 nan 0.000 0.481 266 I N 1.500 122.042 120.570 -0.048 0.000 2.354 266 I HA 0.167 4.543 4.170 0.344 0.000 0.292 266 I C 0.021 176.110 176.117 -0.046 0.000 0.989 266 I CA -0.982 60.293 61.300 -0.042 0.000 1.188 266 I CB 1.672 39.679 38.000 0.013 0.000 1.342 266 I HN 0.323 nan 8.210 nan 0.000 0.457 267 N N 4.322 123.005 118.700 -0.029 0.000 2.412 267 N HA -0.001 4.945 4.740 0.344 0.000 0.258 267 N C 0.866 176.353 175.510 -0.037 0.000 1.236 267 N CA 0.373 53.432 53.050 0.015 0.000 0.882 267 N CB 1.427 39.909 38.487 -0.009 0.000 1.066 267 N HN 0.790 nan 8.380 nan 0.000 0.465 268 A N 3.831 126.622 122.820 -0.049 0.000 2.019 268 A HA -0.050 4.476 4.320 0.344 0.000 0.219 268 A C 1.855 179.399 177.584 -0.067 0.000 1.164 268 A CA 1.749 53.753 52.037 -0.056 0.000 0.644 268 A CB -0.468 18.495 19.000 -0.063 0.000 0.805 268 A HN 0.753 nan 8.150 nan 0.000 0.449 269 A N -0.747 122.018 122.820 -0.091 0.000 2.178 269 A HA 0.527 5.053 4.320 0.344 0.000 0.211 269 A C 1.473 179.006 177.584 -0.084 0.000 1.157 269 A CA 0.877 52.855 52.037 -0.097 0.000 0.780 269 A CB -0.986 17.934 19.000 -0.134 0.000 0.828 269 A HN 0.804 nan 8.150 nan 0.000 0.476 270 S N 0.981 116.635 115.700 -0.076 0.000 2.549 270 S HA 0.390 5.067 4.470 0.344 0.000 0.286 270 S C -0.942 173.628 174.600 -0.050 0.000 1.314 270 S CA -0.918 57.240 58.200 -0.069 0.000 1.062 270 S CB 0.038 63.199 63.200 -0.065 0.000 0.865 270 S HN 0.139 nan 8.310 nan 0.000 0.498 271 P HA 0.038 nan 4.420 nan 0.000 0.227 271 P C 0.046 177.332 177.300 -0.023 0.000 1.161 271 P CA 0.381 63.460 63.100 -0.034 0.000 0.788 271 P CB 0.181 31.860 31.700 -0.035 0.000 0.822 272 N N 0.175 118.859 118.700 -0.028 0.000 2.346 272 N HA 0.070 5.017 4.740 0.344 0.000 0.225 272 N C 0.950 176.453 175.510 -0.012 0.000 1.144 272 N CA 0.052 53.091 53.050 -0.018 0.000 0.837 272 N CB 0.005 38.475 38.487 -0.029 0.000 1.069 272 N HN 0.270 nan 8.380 nan 0.000 0.487 273 K N 0.675 121.070 120.400 -0.007 0.000 2.103 273 K HA -0.113 4.413 4.320 0.344 0.000 0.207 273 K C 1.509 178.124 176.600 0.025 0.000 1.048 273 K CA 0.868 57.159 56.287 0.007 0.000 0.930 273 K CB 0.248 32.752 32.500 0.008 0.000 0.716 273 K HN 0.137 nan 8.250 nan 0.000 0.444 274 E N 0.981 121.197 120.200 0.027 0.000 2.216 274 E HA -0.046 4.510 4.350 0.344 0.000 0.192 274 E C 2.025 178.657 176.600 0.054 0.000 0.988 274 E CA 0.501 56.925 56.400 0.041 0.000 0.834 274 E CB 0.090 29.813 29.700 0.038 0.000 0.772 274 E HN 0.278 nan 8.360 nan 0.000 0.479 275 L N 0.165 121.420 121.223 0.053 0.000 2.027 275 L HA -0.164 4.382 4.340 0.344 0.000 0.206 275 L C 2.537 179.400 176.870 -0.012 0.000 1.074 275 L CA 1.236 56.127 54.840 0.085 0.000 0.745 275 L CB -0.396 41.721 42.059 0.097 0.000 0.898 275 L HN 0.069 nan 8.230 nan 0.000 0.433 276 A N 0.116 122.914 122.820 -0.037 0.000 1.902 276 A HA -0.268 4.259 4.320 0.344 0.000 0.217 276 A C 2.355 179.945 177.584 0.009 0.000 1.181 276 A CA 2.014 54.015 52.037 -0.059 0.000 0.623 276 A CB -0.510 18.467 19.000 -0.038 0.000 0.818 276 A HN 0.385 nan 8.150 nan 0.000 0.443 277 K N -0.373 120.053 120.400 0.045 0.000 2.103 277 K HA -0.250 4.276 4.320 0.344 0.000 0.207 277 K C 1.920 178.499 176.600 -0.035 0.000 1.048 277 K CA 1.945 58.267 56.287 0.058 0.000 0.930 277 K CB -0.138 32.415 32.500 0.088 0.000 0.716 277 K HN 0.374 nan 8.250 nan 0.000 0.444 278 E N 0.348 120.551 120.200 0.006 0.000 2.046 278 E HA -0.166 4.391 4.350 0.344 0.000 0.190 278 E C 1.722 178.328 176.600 0.009 0.000 0.982 278 E CA 1.269 57.694 56.400 0.043 0.000 0.800 278 E CB -0.457 29.334 29.700 0.152 0.000 0.756 278 E HN 0.396 nan 8.360 nan 0.000 0.449 279 F N 0.508 120.241 119.950 -0.362 0.000 2.134 279 F HA -0.083 4.649 4.527 0.341 0.000 0.299 279 F C 1.690 177.359 175.800 -0.220 0.000 1.097 279 F CA 1.319 58.971 58.000 -0.579 0.000 1.264 279 F CB -0.208 38.163 39.000 -1.050 0.000 1.001 279 F HN 0.046 nan 8.300 nan 0.000 0.479 280 L N 0.165 121.389 121.223 0.001 0.000 1.993 280 L HA -0.157 4.389 4.340 0.344 0.000 0.206 280 L C 2.487 179.156 176.870 -0.335 0.000 1.074 280 L CA 1.741 56.479 54.840 -0.170 0.000 0.746 280 L CB -0.935 40.916 42.059 -0.347 0.000 0.896 280 L HN 0.077 nan 8.230 nan 0.000 0.435 281 E N 0.150 120.035 120.200 -0.525 0.000 2.153 281 E HA -0.172 4.384 4.350 0.344 0.000 0.194 281 E C 1.109 177.557 176.600 -0.254 0.000 0.988 281 E CA 1.083 57.067 56.400 -0.693 0.000 0.811 281 E CB -0.114 28.931 29.700 -1.092 0.000 0.746 281 E HN 0.522 nan 8.360 nan 0.000 0.466 282 N N -1.236 117.405 118.700 -0.099 0.000 2.171 282 N HA 0.053 5.000 4.740 0.344 0.000 0.212 282 N C 0.497 176.003 175.510 -0.008 0.000 1.184 282 N CA 0.273 53.331 53.050 0.014 0.000 0.888 282 N CB 0.555 39.094 38.487 0.087 0.000 1.038 282 N HN 0.159 nan 8.380 nan 0.000 0.517 283 Y N 0.052 120.176 120.300 -0.294 0.000 2.673 283 Y HA 0.246 5.001 4.550 0.342 0.000 0.278 283 Y C 1.863 177.510 175.900 -0.422 0.000 1.127 283 Y CA -0.085 57.783 58.100 -0.386 0.000 1.261 283 Y CB -0.055 38.028 38.460 -0.628 0.000 1.412 283 Y HN -0.120 nan 8.280 nan 0.000 0.496 284 L N -0.616 120.391 121.223 -0.361 0.000 2.084 284 L HA 0.110 4.657 4.340 0.344 0.000 0.202 284 L C 0.845 177.664 176.870 -0.087 0.000 1.074 284 L CA 1.347 56.055 54.840 -0.219 0.000 0.757 284 L CB -0.371 41.603 42.059 -0.142 0.000 0.918 284 L HN -0.005 nan 8.230 nan 0.000 0.444 285 L N 2.009 123.217 121.223 -0.025 0.000 2.803 285 L HA 0.197 4.743 4.340 0.344 0.000 0.241 285 L C 0.162 177.064 176.870 0.054 0.000 1.404 285 L CA 0.544 55.428 54.840 0.074 0.000 1.211 285 L CB -2.342 39.865 42.059 0.247 0.000 1.585 285 L HN 0.522 nan 8.230 nan 0.000 0.430 286 T N -5.903 108.621 114.554 -0.050 0.000 2.865 286 T HA 0.361 4.917 4.350 0.344 0.000 0.294 286 T C 0.817 175.402 174.700 -0.192 0.000 1.119 286 T CA -0.788 61.260 62.100 -0.088 0.000 1.007 286 T CB 2.018 70.815 68.868 -0.118 0.000 1.225 286 T HN 0.044 nan 8.240 nan 0.000 0.515 287 D N 0.850 121.131 120.400 -0.198 0.000 2.097 287 D HA -0.109 4.737 4.640 0.344 0.000 0.195 287 D C 1.735 177.774 176.300 -0.434 0.000 0.989 287 D CA 1.806 55.591 54.000 -0.359 0.000 0.827 287 D CB -0.032 40.689 40.800 -0.132 0.000 0.966 287 D HN 0.809 nan 8.370 nan 0.000 0.456 288 E N 0.660 120.711 120.200 -0.248 0.000 2.204 288 E HA -0.051 4.505 4.350 0.344 0.000 0.195 288 E C 2.111 178.589 176.600 -0.202 0.000 0.990 288 E CA 1.096 57.378 56.400 -0.196 0.000 0.821 288 E CB -0.678 28.940 29.700 -0.138 0.000 0.750 288 E HN 0.295 nan 8.360 nan 0.000 0.477 289 G N 1.133 109.801 108.800 -0.220 0.000 2.425 289 G HA2 -0.135 4.031 3.960 0.344 0.000 0.213 289 G HA3 -0.135 4.031 3.960 0.344 0.000 0.213 289 G C 1.533 176.324 174.900 -0.181 0.000 1.201 289 G CA 0.366 45.361 45.100 -0.175 0.000 0.799 289 G HN 0.158 nan 8.290 nan 0.000 0.534 290 L N 0.486 121.548 121.223 -0.268 0.000 2.131 290 L HA -0.040 4.507 4.340 0.344 0.000 0.210 290 L C 2.730 179.470 176.870 -0.217 0.000 1.092 290 L CA 1.429 56.140 54.840 -0.215 0.000 0.759 290 L CB -0.308 41.633 42.059 -0.198 0.000 0.903 290 L HN 0.408 nan 8.230 nan 0.000 0.435 291 E N 0.594 120.527 120.200 -0.446 0.000 2.106 291 E HA -0.210 4.346 4.350 0.344 0.000 0.192 291 E C 2.222 178.802 176.600 -0.033 0.000 0.984 291 E CA 1.092 57.400 56.400 -0.153 0.000 0.806 291 E CB 0.047 29.640 29.700 -0.179 0.000 0.750 291 E HN 0.434 nan 8.360 nan 0.000 0.458 292 A N 0.382 123.161 122.820 -0.069 0.000 1.969 292 A HA -0.082 4.444 4.320 0.344 0.000 0.218 292 A C 2.287 179.861 177.584 -0.016 0.000 1.169 292 A CA 1.267 53.286 52.037 -0.030 0.000 0.635 292 A CB -0.290 18.693 19.000 -0.028 0.000 0.810 292 A HN 0.224 nan 8.150 nan 0.000 0.445 293 V N 0.222 120.125 119.914 -0.018 0.000 2.446 293 V HA -0.188 4.139 4.120 0.344 0.000 0.244 293 V C 2.292 178.386 176.094 -0.000 0.000 1.039 293 V CA 1.968 64.256 62.300 -0.019 0.000 1.045 293 V CB -1.146 30.660 31.823 -0.028 0.000 0.681 293 V HN 0.744 nan 8.190 nan 0.000 0.459 294 N N 0.660 119.385 118.700 0.042 0.000 2.069 294 N HA -0.234 4.713 4.740 0.344 0.000 0.191 294 N C 1.781 177.327 175.510 0.059 0.000 1.031 294 N CA 1.588 54.690 53.050 0.086 0.000 0.852 294 N CB -0.150 38.455 38.487 0.197 0.000 1.018 294 N HN 0.431 nan 8.380 nan 0.000 0.423 295 K N -0.373 120.057 120.400 0.049 0.000 2.211 295 K HA -0.162 4.364 4.320 0.344 0.000 0.204 295 K C 1.361 177.962 176.600 0.002 0.000 1.047 295 K CA 1.378 57.683 56.287 0.031 0.000 0.935 295 K CB -0.103 32.411 32.500 0.023 0.000 0.728 295 K HN 0.330 nan 8.250 nan 0.000 0.452 296 D N 0.349 120.737 120.400 -0.020 0.000 2.137 296 D HA -0.036 4.810 4.640 0.344 0.000 0.202 296 D C -0.118 176.145 176.300 -0.060 0.000 0.970 296 D CA 1.117 55.080 54.000 -0.062 0.000 0.837 296 D CB 0.409 41.147 40.800 -0.104 0.000 0.981 296 D HN -0.089 nan 8.370 nan 0.000 0.475 297 K N -0.529 119.851 120.400 -0.033 0.000 2.582 297 K HA 0.245 4.771 4.320 0.344 0.000 0.259 297 K C -2.801 173.807 176.600 0.013 0.000 0.973 297 K CA -1.560 54.718 56.287 -0.016 0.000 0.880 297 K CB 2.031 34.507 32.500 -0.040 0.000 1.310 297 K HN -0.190 nan 8.250 nan 0.000 0.443 298 P HA -0.028 nan 4.420 nan 0.000 0.265 298 P C 0.014 177.338 177.300 0.040 0.000 1.187 298 P CA 0.111 63.247 63.100 0.060 0.000 0.766 298 P CB 0.764 32.519 31.700 0.091 0.000 0.820 299 L N 1.188 122.443 121.223 0.054 0.000 2.513 299 L HA 0.220 4.766 4.340 0.344 0.000 0.222 299 L C 1.649 178.533 176.870 0.024 0.000 1.096 299 L CA 0.920 55.784 54.840 0.040 0.000 0.857 299 L CB -0.471 41.632 42.059 0.074 0.000 1.026 299 L HN 0.740 nan 8.230 nan 0.000 0.469 300 G N 0.454 109.276 108.800 0.037 0.000 2.545 300 G HA2 -0.209 3.958 3.960 0.344 0.000 0.240 300 G HA3 -0.209 3.958 3.960 0.344 0.000 0.240 300 G C -0.150 174.784 174.900 0.058 0.000 1.172 300 G CA -0.276 44.841 45.100 0.028 0.000 0.949 300 G HN 0.410 nan 8.290 nan 0.000 0.574 301 A N -0.004 122.846 122.820 0.049 0.000 2.327 301 A HA 0.812 5.339 4.320 0.344 0.000 0.283 301 A C 0.725 178.345 177.584 0.060 0.000 1.127 301 A CA 0.601 52.667 52.037 0.047 0.000 0.810 301 A CB 0.765 19.786 19.000 0.036 0.000 1.066 301 A HN 2.305 nan 8.150 nan 0.000 0.492 302 V N -0.869 119.098 119.914 0.088 0.000 3.093 302 V HA 0.810 5.136 4.120 0.344 0.000 0.320 302 V C 0.874 177.053 176.094 0.141 0.000 1.093 302 V CA -0.014 62.358 62.300 0.120 0.000 1.016 302 V CB 1.292 33.228 31.823 0.189 0.000 1.096 302 V HN 1.283 nan 8.190 nan 0.000 0.452 303 A N 1.466 124.334 122.820 0.080 0.000 2.132 303 A HA 0.341 4.868 4.320 0.344 0.000 0.213 303 A C 1.026 178.637 177.584 0.044 0.000 1.154 303 A CA 0.293 52.365 52.037 0.060 0.000 0.753 303 A CB -0.401 18.491 19.000 -0.180 0.000 0.826 303 A HN 0.980 nan 8.150 nan 0.000 0.469 304 L N 1.194 122.435 121.223 0.031 0.000 2.485 304 L HA 0.166 4.712 4.340 0.344 0.000 0.279 304 L C 1.118 177.960 176.870 -0.047 0.000 1.124 304 L CA 0.192 55.007 54.840 -0.043 0.000 0.888 304 L CB 0.012 42.094 42.059 0.039 0.000 1.217 304 L HN 0.258 nan 8.230 nan 0.000 0.464 305 K N 1.721 121.935 120.400 -0.309 0.000 2.059 305 K HA -0.245 4.282 4.320 0.344 0.000 0.212 305 K C 2.062 178.610 176.600 -0.086 0.000 1.050 305 K CA 1.945 57.985 56.287 -0.411 0.000 0.927 305 K CB -0.257 31.913 32.500 -0.549 0.000 0.714 305 K HN 0.904 nan 8.250 nan 0.000 0.447 306 S N 0.592 116.265 115.700 -0.045 0.000 2.359 306 S HA -0.250 4.427 4.470 0.344 0.000 0.223 306 S C 2.104 176.779 174.600 0.125 0.000 1.039 306 S CA 1.357 59.575 58.200 0.031 0.000 1.042 306 S CB -0.697 62.518 63.200 0.025 0.000 0.915 306 S HN 0.396 nan 8.310 nan 0.000 0.439 307 Y N 2.250 122.546 120.300 -0.006 0.000 2.395 307 Y HA 0.161 4.915 4.550 0.341 0.000 0.293 307 Y C 2.415 178.345 175.900 0.050 0.000 1.123 307 Y CA 1.165 59.276 58.100 0.018 0.000 1.227 307 Y CB -0.530 37.939 38.460 0.015 0.000 1.012 307 Y HN 0.342 nan 8.280 nan 0.000 0.552 308 E N 1.002 121.264 120.200 0.104 0.000 2.017 308 E HA -0.220 4.336 4.350 0.344 0.000 0.193 308 E C 1.909 178.519 176.600 0.016 0.000 0.997 308 E CA 2.099 58.547 56.400 0.080 0.000 0.804 308 E CB -0.333 29.560 29.700 0.322 0.000 0.757 308 E HN 0.597 nan 8.360 nan 0.000 0.448 309 E N -0.169 120.069 120.200 0.063 0.000 2.169 309 E HA -0.273 4.283 4.350 0.344 0.000 0.202 309 E C 1.981 178.570 176.600 -0.018 0.000 1.016 309 E CA 1.548 57.969 56.400 0.035 0.000 0.817 309 E CB -0.138 29.588 29.700 0.043 0.000 0.736 309 E HN 0.228 nan 8.360 nan 0.000 0.462 310 E N 0.514 120.679 120.200 -0.059 0.000 2.158 310 E HA -0.042 4.515 4.350 0.344 0.000 0.191 310 E C 1.817 178.322 176.600 -0.157 0.000 0.982 310 E CA 0.476 56.824 56.400 -0.087 0.000 0.823 310 E CB 0.034 29.699 29.700 -0.059 0.000 0.766 310 E HN 0.207 nan 8.360 nan 0.000 0.468 311 L N -0.126 120.943 121.223 -0.258 0.000 2.156 311 L HA 0.064 4.611 4.340 0.344 0.000 0.208 311 L C 1.946 178.749 176.870 -0.111 0.000 1.095 311 L CA 0.818 55.513 54.840 -0.241 0.000 0.770 311 L CB -0.388 41.473 42.059 -0.330 0.000 0.914 311 L HN 0.150 nan 8.230 nan 0.000 0.439 312 A N -0.259 122.515 122.820 -0.076 0.000 2.247 312 A HA -0.106 4.421 4.320 0.344 0.000 0.205 312 A C 1.822 179.378 177.584 -0.046 0.000 1.261 312 A CA 0.789 52.802 52.037 -0.041 0.000 0.853 312 A CB -0.475 18.518 19.000 -0.012 0.000 0.793 312 A HN 0.327 nan 8.150 nan 0.000 0.487 313 K N -0.165 120.200 120.400 -0.059 0.000 2.379 313 K HA 0.017 4.544 4.320 0.344 0.000 0.194 313 K C 0.005 176.563 176.600 -0.070 0.000 1.031 313 K CA 0.153 56.406 56.287 -0.056 0.000 1.037 313 K CB 0.369 32.838 32.500 -0.051 0.000 0.824 313 K HN 0.384 nan 8.250 nan 0.000 0.516 314 D N 1.355 121.708 120.400 -0.078 0.000 2.359 314 D HA 0.067 4.913 4.640 0.344 0.000 0.230 314 D C -1.770 174.461 176.300 -0.114 0.000 1.118 314 D CA -2.459 51.478 54.000 -0.105 0.000 0.844 314 D CB 1.586 42.327 40.800 -0.098 0.000 1.059 314 D HN -0.118 nan 8.370 nan 0.000 0.493 315 P HA -0.144 nan 4.420 nan 0.000 0.219 315 P C 1.065 178.268 177.300 -0.162 0.000 1.146 315 P CA 0.836 63.857 63.100 -0.131 0.000 0.808 315 P CB 0.423 32.043 31.700 -0.133 0.000 0.779 316 R N -0.846 119.489 120.500 -0.276 0.000 2.096 316 R HA -0.071 4.476 4.340 0.344 0.000 0.235 316 R C 2.314 178.583 176.300 -0.052 0.000 1.127 316 R CA 1.062 56.922 56.100 -0.399 0.000 0.968 316 R CB -0.851 28.798 30.300 -1.085 0.000 0.861 316 R HN 0.212 nan 8.270 nan 0.000 0.440 317 I N 0.601 121.177 120.570 0.010 0.000 2.333 317 I HA -0.108 4.268 4.170 0.344 0.000 0.246 317 I C 2.382 178.530 176.117 0.050 0.000 1.106 317 I CA 1.035 62.409 61.300 0.123 0.000 1.411 317 I CB -0.324 37.728 38.000 0.087 0.000 1.082 317 I HN 0.111 nan 8.210 nan 0.000 0.420 318 A N 0.227 123.045 122.820 -0.003 0.000 1.972 318 A HA -0.124 4.402 4.320 0.344 0.000 0.219 318 A C 2.474 180.048 177.584 -0.016 0.000 1.169 318 A CA 1.805 53.832 52.037 -0.016 0.000 0.635 318 A CB -0.920 18.062 19.000 -0.030 0.000 0.810 318 A HN 0.396 nan 8.150 nan 0.000 0.446 319 A N -1.039 121.777 122.820 -0.007 0.000 1.897 319 A HA -0.012 4.514 4.320 0.344 0.000 0.215 319 A C 2.281 179.874 177.584 0.016 0.000 1.181 319 A CA 2.062 54.097 52.037 -0.004 0.000 0.620 319 A CB -1.171 17.825 19.000 -0.006 0.000 0.821 319 A HN 0.411 nan 8.150 nan 0.000 0.443 320 T N -0.099 114.498 114.554 0.071 0.000 2.684 320 T HA -0.227 4.329 4.350 0.344 0.000 0.267 320 T C 1.936 176.635 174.700 -0.001 0.000 1.036 320 T CA 2.064 64.202 62.100 0.064 0.000 1.148 320 T CB -0.305 68.635 68.868 0.120 0.000 0.863 320 T HN 0.448 nan 8.240 nan 0.000 0.436 321 M N 1.421 121.010 119.600 -0.019 0.000 2.132 321 M HA -0.020 4.666 4.480 0.344 0.000 0.263 321 M C 2.138 178.362 176.300 -0.126 0.000 1.065 321 M CA 1.670 56.921 55.300 -0.080 0.000 1.122 321 M CB -0.426 32.110 32.600 -0.107 0.000 1.365 321 M HN 0.248 nan 8.290 nan 0.000 0.411 322 E N -0.404 119.741 120.200 -0.092 0.000 2.085 322 E HA -0.245 4.311 4.350 0.344 0.000 0.194 322 E C 1.660 178.190 176.600 -0.116 0.000 0.994 322 E CA 1.619 57.959 56.400 -0.100 0.000 0.801 322 E CB -0.098 29.561 29.700 -0.068 0.000 0.743 322 E HN 0.567 nan 8.360 nan 0.000 0.453 323 N N -0.047 118.598 118.700 -0.092 0.000 2.216 323 N HA -0.091 4.855 4.740 0.344 0.000 0.183 323 N C 1.539 176.980 175.510 -0.115 0.000 1.017 323 N CA 1.211 54.209 53.050 -0.087 0.000 0.861 323 N CB -0.230 38.223 38.487 -0.056 0.000 0.986 323 N HN 0.248 nan 8.380 nan 0.000 0.428 324 A N 0.931 123.668 122.820 -0.138 0.000 2.014 324 A HA -0.071 4.455 4.320 0.344 0.000 0.218 324 A C 1.916 179.233 177.584 -0.444 0.000 1.163 324 A CA 0.867 52.789 52.037 -0.192 0.000 0.652 324 A CB -0.299 18.646 19.000 -0.091 0.000 0.808 324 A HN 0.309 nan 8.150 nan 0.000 0.449 325 Q N -0.601 118.912 119.800 -0.477 0.000 2.482 325 Q HA 0.011 4.557 4.340 0.344 0.000 0.209 325 Q C 0.949 176.755 176.000 -0.324 0.000 0.961 325 Q CA 0.668 56.130 55.803 -0.568 0.000 0.945 325 Q CB 0.107 28.612 28.738 -0.389 0.000 1.012 325 Q HN 0.567 nan 8.270 nan 0.000 0.515 326 K N -0.580 119.684 120.400 -0.228 0.000 2.412 326 K HA 0.153 4.679 4.320 0.344 0.000 0.202 326 K C 0.882 177.420 176.600 -0.104 0.000 1.102 326 K CA 0.187 56.392 56.287 -0.137 0.000 1.027 326 K CB 1.057 33.495 32.500 -0.103 0.000 0.931 326 K HN 0.060 nan 8.250 nan 0.000 0.557 327 G N 1.950 110.684 108.800 -0.110 0.000 2.570 327 G HA2 0.028 4.194 3.960 0.344 0.000 0.276 327 G HA3 0.028 4.194 3.960 0.344 0.000 0.276 327 G C -0.806 174.093 174.900 -0.000 0.000 1.346 327 G CA -0.191 44.879 45.100 -0.050 0.000 1.034 327 G HN 0.170 nan 8.290 nan 0.000 0.512 328 E N -0.363 119.882 120.200 0.075 0.000 2.182 328 E HA 0.282 4.838 4.350 0.344 0.000 0.258 328 E C -0.070 176.706 176.600 0.294 0.000 0.879 328 E CA -0.921 55.574 56.400 0.159 0.000 0.754 328 E CB 0.798 30.599 29.700 0.168 0.000 1.162 328 E HN 0.178 nan 8.360 nan 0.000 0.419 329 I N 4.643 125.348 120.570 0.225 0.000 2.821 329 I HA -0.081 4.296 4.170 0.344 0.000 0.294 329 I C 0.846 177.189 176.117 0.377 0.000 1.210 329 I CA 0.615 62.078 61.300 0.272 0.000 1.430 329 I CB -0.191 37.903 38.000 0.157 0.000 1.356 329 I HN 0.877 nan 8.210 nan 0.000 0.563 330 M N 9.814 129.682 119.600 0.447 0.000 2.427 330 M HA 0.158 4.844 4.480 0.344 0.000 0.345 330 M C -2.160 174.204 176.300 0.107 0.000 1.653 330 M CA -0.897 54.522 55.300 0.198 0.000 1.138 330 M CB 0.189 32.882 32.600 0.154 0.000 1.995 330 M HN 0.250 nan 8.290 nan 0.000 0.459 331 P HA 0.006 nan 4.420 nan 0.000 0.266 331 P C -0.725 176.466 177.300 -0.182 0.000 1.195 331 P CA 0.175 63.053 63.100 -0.368 0.000 0.768 331 P CB 0.364 31.513 31.700 -0.917 0.000 0.838 332 N N 2.806 121.513 118.700 0.013 0.000 2.230 332 N HA 0.021 4.968 4.740 0.344 0.000 0.202 332 N C 0.458 176.036 175.510 0.113 0.000 1.119 332 N CA -0.121 52.978 53.050 0.082 0.000 0.851 332 N CB -0.635 37.992 38.487 0.234 0.000 0.990 332 N HN 0.413 nan 8.380 nan 0.000 0.497 333 I N -2.532 118.032 120.570 -0.010 0.000 2.823 333 I HA 0.325 4.702 4.170 0.344 0.000 0.290 333 I C -1.407 174.680 176.117 -0.051 0.000 1.091 333 I CA -1.768 59.526 61.300 -0.009 0.000 1.365 333 I CB 0.740 38.625 38.000 -0.192 0.000 1.427 333 I HN -0.280 nan 8.210 nan 0.000 0.583 334 P HA -0.124 nan 4.420 nan 0.000 0.222 334 P C 1.167 178.457 177.300 -0.016 0.000 1.147 334 P CA 1.233 64.334 63.100 0.002 0.000 0.790 334 P CB 0.111 31.825 31.700 0.022 0.000 0.780 335 Q N -1.317 118.436 119.800 -0.078 0.000 2.364 335 Q HA -0.025 4.521 4.340 0.344 0.000 0.209 335 Q C 2.134 178.188 176.000 0.090 0.000 0.977 335 Q CA 1.095 56.884 55.803 -0.023 0.000 0.885 335 Q CB -0.700 27.936 28.738 -0.171 0.000 0.941 335 Q HN 0.171 nan 8.270 nan 0.000 0.464 336 M N -0.328 119.266 119.600 -0.010 0.000 2.279 336 M HA -0.106 4.580 4.480 0.344 0.000 0.264 336 M C 1.741 178.028 176.300 -0.022 0.000 1.062 336 M CA 1.358 56.611 55.300 -0.079 0.000 1.099 336 M CB -0.678 31.796 32.600 -0.210 0.000 1.394 336 M HN 0.221 nan 8.290 nan 0.000 0.426 337 S N -0.063 115.718 115.700 0.134 0.000 2.481 337 S HA 0.073 4.749 4.470 0.344 0.000 0.231 337 S C 1.958 176.667 174.600 0.182 0.000 0.996 337 S CA 0.760 59.111 58.200 0.251 0.000 0.942 337 S CB -0.431 62.861 63.200 0.154 0.000 0.768 337 S HN 0.467 nan 8.310 nan 0.000 0.520 338 A N 1.228 124.121 122.820 0.121 0.000 1.935 338 A HA 0.245 4.771 4.320 0.344 0.000 0.214 338 A C 1.790 179.467 177.584 0.156 0.000 1.178 338 A CA 0.721 52.817 52.037 0.099 0.000 0.640 338 A CB -0.713 18.354 19.000 0.111 0.000 0.825 338 A HN 0.520 nan 8.150 nan 0.000 0.447 339 F N -0.593 119.308 119.950 -0.082 0.000 2.128 339 F HA -0.029 4.705 4.527 0.346 0.000 0.295 339 F C 1.857 177.579 175.800 -0.130 0.000 1.100 339 F CA 0.912 58.771 58.000 -0.236 0.000 1.260 339 F CB -0.578 38.114 39.000 -0.515 0.000 1.009 339 F HN 0.371 nan 8.300 nan 0.000 0.476 340 W N -0.354 121.129 121.300 0.306 0.000 2.260 340 W HA -0.292 4.558 4.660 0.318 0.000 0.326 340 W C 2.572 179.144 176.519 0.087 0.000 1.229 340 W CA 1.892 59.343 57.345 0.177 0.000 1.190 340 W CB -1.691 27.874 29.460 0.174 0.000 1.177 340 W HN 0.197 nan 8.180 nan 0.000 0.457 341 Y N 1.482 121.939 120.300 0.261 0.000 2.108 341 Y HA -0.442 4.312 4.550 0.340 0.000 0.274 341 Y C 2.194 178.122 175.900 0.045 0.000 1.229 341 Y CA 2.600 60.776 58.100 0.127 0.000 1.129 341 Y CB -1.170 37.360 38.460 0.116 0.000 0.946 341 Y HN -0.018 nan 8.280 nan 0.000 0.509 342 A N -0.964 121.994 122.820 0.230 0.000 1.929 342 A HA -0.036 4.491 4.320 0.344 0.000 0.216 342 A C 2.332 179.857 177.584 -0.098 0.000 1.176 342 A CA 1.609 53.677 52.037 0.052 0.000 0.628 342 A CB -1.070 17.980 19.000 0.082 0.000 0.816 342 A HN 0.370 nan 8.150 nan 0.000 0.444 343 V N -0.238 119.558 119.914 -0.197 0.000 2.591 343 V HA -0.144 4.183 4.120 0.344 0.000 0.249 343 V C 2.536 178.603 176.094 -0.045 0.000 1.053 343 V CA 1.922 64.080 62.300 -0.237 0.000 1.068 343 V CB -0.710 30.733 31.823 -0.634 0.000 0.689 343 V HN 0.656 nan 8.190 nan 0.000 0.462 344 R N -0.152 120.355 120.500 0.012 0.000 2.120 344 R HA -0.151 4.395 4.340 0.344 0.000 0.234 344 R C 2.191 178.476 176.300 -0.025 0.000 1.123 344 R CA 2.031 58.155 56.100 0.040 0.000 0.975 344 R CB -0.269 30.061 30.300 0.051 0.000 0.866 344 R HN 0.496 nan 8.270 nan 0.000 0.446 345 T N -0.153 114.353 114.554 -0.079 0.000 2.814 345 T HA 0.082 4.638 4.350 0.344 0.000 0.254 345 T C 1.754 176.419 174.700 -0.058 0.000 1.037 345 T CA 0.953 62.995 62.100 -0.098 0.000 1.143 345 T CB -0.223 68.546 68.868 -0.164 0.000 0.866 345 T HN 0.409 nan 8.240 nan 0.000 0.431 346 A N 1.155 123.944 122.820 -0.052 0.000 1.917 346 A HA -0.115 4.411 4.320 0.344 0.000 0.219 346 A C 2.515 180.089 177.584 -0.017 0.000 1.182 346 A CA 1.762 53.779 52.037 -0.034 0.000 0.633 346 A CB -1.114 17.864 19.000 -0.037 0.000 0.819 346 A HN 0.359 nan 8.150 nan 0.000 0.448 347 V N -0.042 119.871 119.914 -0.002 0.000 2.323 347 V HA -0.201 4.125 4.120 0.344 0.000 0.244 347 V C 2.396 178.487 176.094 -0.005 0.000 1.041 347 V CA 1.703 64.011 62.300 0.013 0.000 1.025 347 V CB -0.618 31.238 31.823 0.056 0.000 0.656 347 V HN 0.558 nan 8.190 nan 0.000 0.451 348 I N 0.802 121.365 120.570 -0.010 0.000 2.361 348 I HA -0.227 4.150 4.170 0.344 0.000 0.251 348 I C 2.268 178.369 176.117 -0.027 0.000 1.133 348 I CA 1.408 62.696 61.300 -0.021 0.000 1.413 348 I CB -0.421 37.563 38.000 -0.026 0.000 1.073 348 I HN 0.404 nan 8.210 nan 0.000 0.424 349 N N 1.090 119.773 118.700 -0.028 0.000 2.216 349 N HA -0.073 4.874 4.740 0.344 0.000 0.183 349 N C 1.855 177.350 175.510 -0.024 0.000 1.017 349 N CA 1.450 54.484 53.050 -0.027 0.000 0.861 349 N CB -0.299 38.171 38.487 -0.028 0.000 0.986 349 N HN 0.304 nan 8.380 nan 0.000 0.428 350 A N 0.516 123.323 122.820 -0.022 0.000 1.929 350 A HA 0.166 4.693 4.320 0.344 0.000 0.216 350 A C 2.134 179.702 177.584 -0.028 0.000 1.176 350 A CA 1.553 53.576 52.037 -0.022 0.000 0.628 350 A CB -0.585 18.404 19.000 -0.018 0.000 0.816 350 A HN 0.279 nan 8.150 nan 0.000 0.444 351 A N -0.135 122.666 122.820 -0.030 0.000 2.167 351 A HA 0.174 4.701 4.320 0.344 0.000 0.214 351 A C 1.725 179.287 177.584 -0.037 0.000 1.151 351 A CA 1.453 53.467 52.037 -0.038 0.000 0.735 351 A CB -0.378 18.596 19.000 -0.043 0.000 0.802 351 A HN 0.909 nan 8.150 nan 0.000 0.467 352 S N -2.653 113.028 115.700 -0.031 0.000 2.754 352 S HA 0.439 5.115 4.470 0.344 0.000 0.247 352 S C 1.187 175.772 174.600 -0.026 0.000 1.031 352 S CA 0.671 58.853 58.200 -0.029 0.000 1.014 352 S CB -0.196 62.987 63.200 -0.028 0.000 0.918 352 S HN 1.633 nan 8.310 nan 0.000 0.519 353 G N 2.708 111.493 108.800 -0.025 0.000 2.216 353 G HA2 -0.431 3.735 3.960 0.344 0.000 0.269 353 G HA3 -0.431 3.735 3.960 0.344 0.000 0.269 353 G C 0.877 175.766 174.900 -0.019 0.000 0.981 353 G CA 0.803 45.890 45.100 -0.022 0.000 0.658 353 G HN 0.602 nan 8.290 nan 0.000 0.539 354 R N 0.088 120.576 120.500 -0.020 0.000 2.357 354 R HA 0.121 4.668 4.340 0.344 0.000 0.202 354 R C 0.824 177.115 176.300 -0.016 0.000 1.047 354 R CA 1.439 57.528 56.100 -0.018 0.000 1.034 354 R CB 0.011 30.299 30.300 -0.020 0.000 0.875 354 R HN 0.600 nan 8.270 nan 0.000 0.473 355 Q N -0.677 119.113 119.800 -0.016 0.000 2.646 355 Q HA 0.043 4.590 4.340 0.344 0.000 0.260 355 Q C -1.024 174.968 176.000 -0.013 0.000 0.975 355 Q CA -0.395 55.400 55.803 -0.014 0.000 0.936 355 Q CB 1.488 30.217 28.738 -0.014 0.000 1.591 355 Q HN 0.223 nan 8.270 nan 0.000 0.412 356 T N -1.979 112.569 114.554 -0.010 0.000 2.689 356 T HA 0.237 4.794 4.350 0.344 0.000 0.308 356 T C 1.205 175.900 174.700 -0.009 0.000 1.021 356 T CA -0.058 62.036 62.100 -0.010 0.000 0.973 356 T CB 0.323 69.187 68.868 -0.006 0.000 1.113 356 T HN 0.344 nan 8.240 nan 0.000 0.522 357 V N 1.472 121.382 119.914 -0.007 0.000 2.323 357 V HA -0.077 4.249 4.120 0.344 0.000 0.244 357 V C 2.427 178.519 176.094 -0.003 0.000 1.041 357 V CA 2.224 64.521 62.300 -0.005 0.000 1.025 357 V CB -1.120 30.702 31.823 -0.001 0.000 0.656 357 V HN 0.909 nan 8.190 nan 0.000 0.451 358 D N -0.125 120.274 120.400 -0.001 0.000 2.218 358 D HA -0.161 4.686 4.640 0.344 0.000 0.204 358 D C 1.989 178.288 176.300 -0.002 0.000 0.976 358 D CA 1.045 55.045 54.000 -0.000 0.000 0.853 358 D CB -0.100 40.701 40.800 0.002 0.000 0.939 358 D HN 0.549 nan 8.370 nan 0.000 0.481 359 E N 0.631 120.829 120.200 -0.003 0.000 2.033 359 E HA 0.015 4.571 4.350 0.344 0.000 0.189 359 E C 2.216 178.812 176.600 -0.006 0.000 0.979 359 E CA 0.828 57.226 56.400 -0.004 0.000 0.802 359 E CB -0.106 29.591 29.700 -0.005 0.000 0.763 359 E HN 0.252 nan 8.360 nan 0.000 0.449 360 A N 1.306 124.121 122.820 -0.009 0.000 1.865 360 A HA -0.179 4.348 4.320 0.344 0.000 0.217 360 A C 2.222 179.797 177.584 -0.015 0.000 1.191 360 A CA 1.201 53.230 52.037 -0.014 0.000 0.623 360 A CB -0.793 18.198 19.000 -0.016 0.000 0.826 360 A HN 0.136 nan 8.150 nan 0.000 0.444 361 L N -0.504 120.712 121.223 -0.012 0.000 2.046 361 L HA -0.214 4.333 4.340 0.344 0.000 0.208 361 L C 2.702 179.564 176.870 -0.013 0.000 1.077 361 L CA 2.015 56.847 54.840 -0.013 0.000 0.747 361 L CB -0.484 41.571 42.059 -0.007 0.000 0.896 361 L HN 0.583 nan 8.230 nan 0.000 0.432 362 K N 0.252 120.647 120.400 -0.008 0.000 2.026 362 K HA -0.209 4.317 4.320 0.344 0.000 0.208 362 K C 1.418 178.017 176.600 -0.001 0.000 1.048 362 K CA 1.963 58.248 56.287 -0.003 0.000 0.929 362 K CB -0.062 32.438 32.500 0.001 0.000 0.713 362 K HN 0.256 nan 8.250 nan 0.000 0.439 363 D N 0.338 120.737 120.400 -0.001 0.000 2.347 363 D HA -0.042 4.804 4.640 0.344 0.000 0.215 363 D C 1.601 177.903 176.300 0.004 0.000 0.976 363 D CA 0.908 54.911 54.000 0.005 0.000 0.884 363 D CB 0.201 41.005 40.800 0.005 0.000 0.915 363 D HN 0.415 nan 8.370 nan 0.000 0.526 364 A N 0.802 123.615 122.820 -0.011 0.000 1.898 364 A HA -0.156 4.370 4.320 0.344 0.000 0.214 364 A C 2.175 179.744 177.584 -0.026 0.000 1.183 364 A CA 1.226 53.246 52.037 -0.028 0.000 0.622 364 A CB -0.466 18.499 19.000 -0.059 0.000 0.824 364 A HN 0.164 nan 8.150 nan 0.000 0.444 365 Q N 0.133 119.919 119.800 -0.023 0.000 2.079 365 Q HA -0.154 4.392 4.340 0.344 0.000 0.200 365 Q C 2.086 178.090 176.000 0.008 0.000 0.974 365 Q CA 2.716 58.509 55.803 -0.018 0.000 0.840 365 Q CB -0.479 28.248 28.738 -0.018 0.000 0.898 365 Q HN 0.720 nan 8.270 nan 0.000 0.430 366 T N -1.414 113.149 114.554 0.015 0.000 2.737 366 T HA -0.121 4.436 4.350 0.344 0.000 0.265 366 T C 1.826 176.548 174.700 0.038 0.000 1.038 366 T CA 1.003 63.119 62.100 0.027 0.000 1.144 366 T CB -0.335 68.548 68.868 0.025 0.000 0.866 366 T HN 0.260 nan 8.240 nan 0.000 0.434 367 R N 0.775 121.300 120.500 0.041 0.000 2.096 367 R HA -0.028 4.518 4.340 0.344 0.000 0.240 367 R C 2.555 178.893 176.300 0.062 0.000 1.139 367 R CA 1.878 58.014 56.100 0.061 0.000 0.952 367 R CB -0.768 29.587 30.300 0.092 0.000 0.854 367 R HN 0.513 nan 8.270 nan 0.000 0.436 368 I N 0.350 120.952 120.570 0.053 0.000 2.163 368 I HA -0.195 4.181 4.170 0.344 0.000 0.240 368 I C 1.905 178.087 176.117 0.108 0.000 1.081 368 I CA 1.671 63.015 61.300 0.073 0.000 1.353 368 I CB -0.550 37.462 38.000 0.020 0.000 1.054 368 I HN 0.213 nan 8.210 nan 0.000 0.407 369 T N -1.194 113.414 114.554 0.089 0.000 3.324 369 T HA 0.144 4.700 4.350 0.344 0.000 0.250 369 T C 0.386 175.135 174.700 0.082 0.000 1.059 369 T CA -0.271 61.894 62.100 0.110 0.000 0.951 369 T CB -0.224 68.701 68.868 0.096 0.000 1.030 369 T HN 0.032 nan 8.240 nan 0.000 0.576 370 K N 0.000 120.442 120.400 0.070 0.000 2.780 370 K HA 0.000 4.526 4.320 0.344 0.000 0.191 370 K CA 0.000 56.318 56.287 0.052 0.000 0.838 370 K CB 0.000 32.527 32.500 0.045 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543