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 1zjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWHHDHFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV MALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPEFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFE 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 0.000 176.559 176.600 -0.069 0.000 0.988 1 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 1 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 2 I N 1.838 122.360 120.570 -0.081 0.000 2.529 2 I HA 0.076 4.246 4.170 -0.001 0.000 0.284 2 I C 0.284 176.368 176.117 -0.055 0.000 1.082 2 I CA -0.258 60.995 61.300 -0.078 0.000 1.406 2 I CB 0.759 38.702 38.000 -0.096 0.000 1.405 2 I HN 0.479 nan 8.210 nan 0.000 0.548 3 E N 5.743 125.916 120.200 -0.045 0.000 2.360 3 E HA 0.107 4.456 4.350 -0.001 0.000 0.269 3 E C -0.561 176.023 176.600 -0.028 0.000 1.022 3 E CA -0.201 56.180 56.400 -0.031 0.000 0.887 3 E CB 0.712 30.398 29.700 -0.023 0.000 0.990 3 E HN 0.504 nan 8.360 nan 0.000 0.426 4 E N 0.333 120.521 120.200 -0.021 0.000 2.319 4 E HA 0.324 4.673 4.350 -0.001 0.000 0.268 4 E C 0.569 177.164 176.600 -0.007 0.000 1.050 4 E CA -0.077 56.314 56.400 -0.014 0.000 0.878 4 E CB 1.112 30.804 29.700 -0.012 0.000 1.066 4 E HN 0.769 nan 8.360 nan 0.000 0.406 5 G N 2.103 110.903 108.800 0.001 0.000 2.132 5 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.234 5 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.234 5 G C -0.130 174.777 174.900 0.012 0.000 0.989 5 G CA 0.703 45.807 45.100 0.007 0.000 0.676 5 G HN 0.539 nan 8.290 nan 0.000 0.522 6 K N -1.408 118.997 120.400 0.009 0.000 2.607 6 K HA 0.775 5.094 4.320 -0.001 0.000 0.287 6 K C -1.323 175.266 176.600 -0.019 0.000 0.996 6 K CA -1.337 54.954 56.287 0.007 0.000 0.876 6 K CB 1.054 33.554 32.500 -0.001 0.000 1.496 6 K HN 0.241 nan 8.250 nan 0.000 0.415 7 L N 1.647 122.842 121.223 -0.047 0.000 2.362 7 L HA 0.584 4.923 4.340 -0.001 0.000 0.275 7 L C -1.014 175.797 176.870 -0.099 0.000 0.998 7 L CA -1.342 53.433 54.840 -0.110 0.000 0.820 7 L CB 2.170 44.088 42.059 -0.237 0.000 1.270 7 L HN 0.406 nan 8.230 nan 0.000 0.415 8 V N 4.520 124.384 119.914 -0.083 0.000 2.459 8 V HA 0.506 4.625 4.120 -0.001 0.000 0.295 8 V C -0.039 176.042 176.094 -0.022 0.000 1.029 8 V CA -0.338 61.942 62.300 -0.033 0.000 0.874 8 V CB 2.062 33.864 31.823 -0.036 0.000 0.985 8 V HN 0.501 nan 8.190 nan 0.000 0.438 9 I N 3.576 124.202 120.570 0.093 0.000 2.509 9 I HA 0.476 4.645 4.170 -0.001 0.000 0.293 9 I C -1.188 175.208 176.117 0.466 0.000 1.020 9 I CA -0.446 60.977 61.300 0.204 0.000 1.088 9 I CB 2.191 40.288 38.000 0.162 0.000 1.267 9 I HN 0.501 nan 8.210 nan 0.000 0.430 10 W N 7.040 128.444 121.300 0.174 0.000 2.632 10 W HA 0.762 5.421 4.660 -0.001 0.000 0.328 10 W C -0.482 176.189 176.519 0.254 0.000 1.044 10 W CA -1.025 56.417 57.345 0.162 0.000 1.225 10 W CB 1.526 31.067 29.460 0.135 0.000 1.396 10 W HN 0.213 nan 8.180 nan 0.000 0.499 11 I N 2.709 123.492 120.570 0.356 0.000 2.828 11 I HA 0.218 4.387 4.170 -0.001 0.000 0.295 11 I C -0.609 175.634 176.117 0.211 0.000 1.459 11 I CA -0.849 60.628 61.300 0.295 0.000 1.015 11 I CB 1.713 39.727 38.000 0.023 0.000 1.345 11 I HN 0.359 nan 8.210 nan 0.000 0.449 12 N N 3.577 122.425 118.700 0.246 0.000 2.357 12 N HA 0.096 4.835 4.740 -0.001 0.000 0.257 12 N C 1.124 176.642 175.510 0.013 0.000 1.250 12 N CA 1.368 54.514 53.050 0.159 0.000 0.862 12 N CB 1.291 39.814 38.487 0.059 0.000 1.066 12 N HN 0.749 nan 8.380 nan 0.000 0.468 13 G N 2.170 110.913 108.800 -0.094 0.000 2.586 13 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.215 13 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.215 13 G C 0.552 175.342 174.900 -0.184 0.000 1.128 13 G CA 0.386 45.231 45.100 -0.425 0.000 0.774 13 G HN 0.687 nan 8.290 nan 0.000 0.543 14 D N -0.025 120.336 120.400 -0.065 0.000 2.354 14 D HA 0.088 4.727 4.640 -0.001 0.000 0.209 14 D C 1.273 177.584 176.300 0.018 0.000 1.015 14 D CA 0.429 54.419 54.000 -0.017 0.000 0.867 14 D CB 0.528 41.315 40.800 -0.022 0.000 0.933 14 D HN 0.310 nan 8.370 nan 0.000 0.520 15 K N -0.075 120.341 120.400 0.026 0.000 2.209 15 K HA 0.440 4.759 4.320 -0.001 0.000 0.238 15 K C 0.959 177.597 176.600 0.064 0.000 1.028 15 K CA -0.599 55.706 56.287 0.031 0.000 0.935 15 K CB 0.694 33.198 32.500 0.005 0.000 1.162 15 K HN -0.175 nan 8.250 nan 0.000 0.485 16 G N 1.618 110.433 108.800 0.024 0.000 3.180 16 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.252 16 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.252 16 G C 0.662 175.542 174.900 -0.034 0.000 0.871 16 G CA 0.148 45.239 45.100 -0.016 0.000 1.979 16 G HN 0.704 nan 8.290 nan 0.000 0.624 17 Y N -0.308 119.951 120.300 -0.069 0.000 2.293 17 Y HA -0.129 4.420 4.550 -0.001 0.000 0.291 17 Y C 2.052 177.949 175.900 -0.005 0.000 1.137 17 Y CA 1.363 59.432 58.100 -0.051 0.000 1.202 17 Y CB -0.426 38.026 38.460 -0.012 0.000 0.990 17 Y HN 0.333 nan 8.280 nan 0.000 0.537 18 N N 0.784 118.999 118.700 -0.808 0.000 2.166 18 N HA -0.087 4.653 4.740 -0.001 0.000 0.186 18 N C 2.141 177.534 175.510 -0.195 0.000 1.019 18 N CA 1.383 54.097 53.050 -0.559 0.000 0.856 18 N CB -0.530 37.644 38.487 -0.523 0.000 0.993 18 N HN 0.586 nan 8.380 nan 0.000 0.426 19 G N 0.778 109.494 108.800 -0.140 0.000 2.402 19 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.216 19 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.216 19 G C 1.322 176.230 174.900 0.014 0.000 1.162 19 G CA 0.543 45.616 45.100 -0.045 0.000 0.777 19 G HN 0.070 nan 8.290 nan 0.000 0.539 20 L N 1.401 122.636 121.223 0.020 0.000 2.083 20 L HA 0.074 4.414 4.340 -0.001 0.000 0.209 20 L C 3.224 180.193 176.870 0.165 0.000 1.083 20 L CA 1.644 56.548 54.840 0.108 0.000 0.752 20 L CB -0.761 41.311 42.059 0.022 0.000 0.899 20 L HN 0.273 nan 8.230 nan 0.000 0.433 21 A N -0.814 122.066 122.820 0.101 0.000 1.969 21 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 21 A C 2.245 179.894 177.584 0.108 0.000 1.169 21 A CA 1.428 53.529 52.037 0.106 0.000 0.635 21 A CB -0.393 18.663 19.000 0.092 0.000 0.810 21 A HN 0.508 nan 8.150 nan 0.000 0.445 22 E N -0.331 119.918 120.200 0.082 0.000 2.072 22 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 22 E C 1.868 178.555 176.600 0.145 0.000 0.985 22 E CA 1.172 57.623 56.400 0.086 0.000 0.801 22 E CB -0.228 29.500 29.700 0.046 0.000 0.750 22 E HN 0.393 nan 8.360 nan 0.000 0.452 23 V N 1.004 121.026 119.914 0.179 0.000 2.515 23 V HA -0.161 3.959 4.120 -0.001 0.000 0.250 23 V C 2.284 178.630 176.094 0.421 0.000 1.058 23 V CA 1.836 64.287 62.300 0.252 0.000 1.064 23 V CB -0.788 31.141 31.823 0.177 0.000 0.675 23 V HN 0.393 nan 8.190 nan 0.000 0.461 24 G N -0.498 108.536 108.800 0.391 0.000 2.402 24 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 24 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 24 G C 1.691 176.743 174.900 0.253 0.000 1.162 24 G CA 0.425 45.710 45.100 0.308 0.000 0.777 24 G HN 0.308 nan 8.290 nan 0.000 0.539 25 K N 0.491 121.004 120.400 0.188 0.000 2.097 25 K HA -0.010 4.310 4.320 -0.001 0.000 0.206 25 K C 2.420 179.117 176.600 0.160 0.000 1.049 25 K CA 0.643 57.016 56.287 0.142 0.000 0.933 25 K CB -0.204 32.358 32.500 0.104 0.000 0.717 25 K HN 0.117 nan 8.250 nan 0.000 0.442 26 K N 0.375 120.901 120.400 0.211 0.000 2.057 26 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 26 K C 2.112 178.870 176.600 0.263 0.000 1.049 26 K CA 0.951 57.381 56.287 0.238 0.000 0.931 26 K CB -0.495 32.183 32.500 0.297 0.000 0.714 26 K HN 0.037 nan 8.250 nan 0.000 0.440 27 F N 2.190 122.177 119.950 0.063 0.000 2.102 27 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 27 F C 2.408 178.153 175.800 -0.092 0.000 1.105 27 F CA 2.086 59.958 58.000 -0.212 0.000 1.239 27 F CB -0.289 38.623 39.000 -0.146 0.000 0.991 27 F HN 0.243 nan 8.300 nan 0.000 0.474 28 E N 0.232 120.482 120.200 0.084 0.000 2.153 28 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 28 E C 2.309 178.878 176.600 -0.051 0.000 0.988 28 E CA 1.350 57.745 56.400 -0.010 0.000 0.811 28 E CB -0.265 29.470 29.700 0.058 0.000 0.746 28 E HN 0.451 nan 8.360 nan 0.000 0.466 29 K N 0.036 120.436 120.400 -0.001 0.000 2.097 29 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 29 K C 1.186 177.771 176.600 -0.025 0.000 1.050 29 K CA 1.716 58.006 56.287 0.005 0.000 0.938 29 K CB 0.136 32.664 32.500 0.047 0.000 0.718 29 K HN 0.091 nan 8.250 nan 0.000 0.442 30 D N -0.662 119.710 120.400 -0.046 0.000 2.249 30 D HA -0.070 4.569 4.640 -0.001 0.000 0.205 30 D C 1.609 177.811 176.300 -0.164 0.000 0.962 30 D CA 1.493 55.462 54.000 -0.051 0.000 0.860 30 D CB 0.397 41.243 40.800 0.078 0.000 0.955 30 D HN 0.447 nan 8.370 nan 0.000 0.505 31 T N -4.620 109.731 114.554 -0.337 0.000 2.959 31 T HA 0.379 4.728 4.350 -0.001 0.000 0.254 31 T C 1.684 176.241 174.700 -0.239 0.000 1.003 31 T CA 0.638 62.514 62.100 -0.374 0.000 0.950 31 T CB 0.953 69.361 68.868 -0.767 0.000 1.090 31 T HN 0.132 nan 8.240 nan 0.000 0.503 32 G N 1.828 110.517 108.800 -0.185 0.000 2.179 32 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.260 32 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.260 32 G C -0.026 174.827 174.900 -0.079 0.000 0.977 32 G CA 0.070 45.111 45.100 -0.099 0.000 0.641 32 G HN 0.561 nan 8.290 nan 0.000 0.533 33 I N 2.200 122.698 120.570 -0.120 0.000 2.337 33 I HA 0.244 4.413 4.170 -0.001 0.000 0.291 33 I C 1.061 177.220 176.117 0.071 0.000 1.046 33 I CA -0.859 60.438 61.300 -0.006 0.000 1.324 33 I CB 0.885 38.931 38.000 0.078 0.000 1.409 33 I HN 0.374 nan 8.210 nan 0.000 0.494 34 K N 5.817 126.245 120.400 0.048 0.000 2.322 34 K HA 0.485 4.804 4.320 -0.001 0.000 0.283 34 K C -0.969 175.652 176.600 0.034 0.000 1.042 34 K CA -0.509 55.805 56.287 0.045 0.000 0.958 34 K CB 1.130 33.644 32.500 0.024 0.000 0.984 34 K HN 0.272 nan 8.250 nan 0.000 0.473 35 V N 3.230 123.157 119.914 0.021 0.000 2.407 35 V HA 0.195 4.315 4.120 -0.001 0.000 0.291 35 V C -0.584 175.495 176.094 -0.025 0.000 1.018 35 V CA -0.732 61.528 62.300 -0.066 0.000 0.842 35 V CB 1.682 33.395 31.823 -0.182 0.000 0.996 35 V HN 0.893 nan 8.190 nan 0.000 0.426 36 T N 4.642 119.186 114.554 -0.016 0.000 2.758 36 T HA 0.542 4.891 4.350 -0.001 0.000 0.285 36 T C -0.186 174.553 174.700 0.066 0.000 0.981 36 T CA -0.352 61.768 62.100 0.033 0.000 0.965 36 T CB 1.555 70.448 68.868 0.041 0.000 0.927 36 T HN 0.326 nan 8.240 nan 0.000 0.448 37 V N 4.224 124.198 119.914 0.101 0.000 2.481 37 V HA 0.466 4.585 4.120 -0.001 0.000 0.286 37 V C 0.144 176.300 176.094 0.103 0.000 1.042 37 V CA -0.640 61.751 62.300 0.151 0.000 0.928 37 V CB 1.349 33.304 31.823 0.220 0.000 0.986 37 V HN 0.856 nan 8.190 nan 0.000 0.462 38 E N 2.557 122.807 120.200 0.084 0.000 2.343 38 E HA 0.594 4.943 4.350 -0.001 0.000 0.270 38 E C -1.445 174.953 176.600 -0.337 0.000 0.895 38 E CA -0.817 55.454 56.400 -0.215 0.000 0.767 38 E CB 2.240 31.857 29.700 -0.140 0.000 1.248 38 E HN 1.002 nan 8.360 nan 0.000 0.440 39 H N -1.204 117.627 119.070 -0.397 0.000 2.439 39 H HA 0.372 4.928 4.556 -0.001 0.000 0.228 39 H C -2.837 172.244 175.328 -0.411 0.000 1.423 39 H CA -2.292 53.517 56.048 -0.399 0.000 1.386 39 H CB -0.465 29.044 29.762 -0.421 0.000 1.641 39 H HN 0.141 nan 8.280 nan 0.000 0.508 40 P HA -0.012 nan 4.420 nan 0.000 0.269 40 P C 0.317 177.446 177.300 -0.285 0.000 1.215 40 P CA -0.082 62.718 63.100 -0.499 0.000 0.780 40 P CB 0.838 32.043 31.700 -0.825 0.000 0.898 41 D N 2.180 122.467 120.400 -0.187 0.000 2.414 41 D HA -0.032 4.607 4.640 -0.001 0.000 0.242 41 D C 0.177 176.403 176.300 -0.122 0.000 1.129 41 D CA 0.135 54.069 54.000 -0.109 0.000 0.885 41 D CB 0.290 41.043 40.800 -0.077 0.000 1.198 41 D HN 0.313 nan 8.370 nan 0.000 0.437 42 K N 2.105 122.455 120.400 -0.085 0.000 3.071 42 K HA -0.215 4.104 4.320 -0.001 0.000 0.262 42 K C 1.309 177.817 176.600 -0.154 0.000 0.977 42 K CA 0.471 56.696 56.287 -0.104 0.000 0.721 42 K CB -1.542 30.913 32.500 -0.075 0.000 1.293 42 K HN 0.409 nan 8.250 nan 0.000 0.475 43 L N -0.591 120.514 121.223 -0.196 0.000 2.191 43 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 43 L C 2.329 179.150 176.870 -0.082 0.000 1.103 43 L CA 1.895 56.627 54.840 -0.181 0.000 0.769 43 L CB -0.487 41.418 42.059 -0.257 0.000 0.908 43 L HN 0.296 nan 8.230 nan 0.000 0.438 44 E N 1.102 121.039 120.200 -0.439 0.000 2.204 44 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 44 E C 1.579 178.077 176.600 -0.170 0.000 0.989 44 E CA 1.665 57.699 56.400 -0.610 0.000 0.824 44 E CB -0.455 28.302 29.700 -1.573 0.000 0.756 44 E HN 0.811 nan 8.360 nan 0.000 0.477 45 E N 0.803 120.924 120.200 -0.133 0.000 2.190 45 E HA 0.019 4.369 4.350 -0.001 0.000 0.191 45 E C 1.993 178.605 176.600 0.020 0.000 0.978 45 E CA 0.350 56.729 56.400 -0.035 0.000 0.839 45 E CB 0.123 29.792 29.700 -0.051 0.000 0.787 45 E HN 0.243 nan 8.360 nan 0.000 0.473 46 K N 0.366 120.798 120.400 0.053 0.000 2.167 46 K HA -0.068 4.252 4.320 -0.001 0.000 0.203 46 K C 1.848 178.559 176.600 0.184 0.000 1.052 46 K CA 0.554 56.912 56.287 0.118 0.000 0.956 46 K CB -0.113 32.471 32.500 0.140 0.000 0.735 46 K HN 0.013 nan 8.250 nan 0.000 0.451 47 F N 3.645 123.656 119.950 0.102 0.000 2.043 47 F HA -0.186 4.340 4.527 -0.001 0.000 0.297 47 F C -1.063 174.590 175.800 -0.245 0.000 1.121 47 F CA 1.343 59.296 58.000 -0.077 0.000 1.199 47 F CB -1.013 37.873 39.000 -0.191 0.000 0.968 47 F HN -0.022 nan 8.300 nan 0.000 0.478 48 P HA -0.213 nan 4.420 nan 0.000 0.219 48 P C 1.165 178.280 177.300 -0.309 0.000 1.146 48 P CA 1.866 64.726 63.100 -0.400 0.000 0.808 48 P CB -0.250 31.361 31.700 -0.149 0.000 0.779 49 Q N 0.022 119.707 119.800 -0.193 0.000 2.016 49 Q HA -0.088 4.251 4.340 -0.001 0.000 0.200 49 Q C 2.391 178.284 176.000 -0.179 0.000 0.978 49 Q CA 2.023 57.743 55.803 -0.139 0.000 0.833 49 Q CB -0.677 28.023 28.738 -0.064 0.000 0.895 49 Q HN 0.241 nan 8.270 nan 0.000 0.427 50 V N -2.261 117.528 119.914 -0.207 0.000 2.591 50 V HA 0.043 4.162 4.120 -0.001 0.000 0.249 50 V C 2.128 178.008 176.094 -0.358 0.000 1.053 50 V CA 1.349 63.515 62.300 -0.224 0.000 1.068 50 V CB -1.001 30.721 31.823 -0.167 0.000 0.689 50 V HN 0.252 nan 8.190 nan 0.000 0.462 51 A N 0.830 123.294 122.820 -0.594 0.000 2.019 51 A HA 0.101 4.421 4.320 -0.001 0.000 0.219 51 A C 2.456 179.789 177.584 -0.419 0.000 1.164 51 A CA 2.058 53.680 52.037 -0.692 0.000 0.644 51 A CB -0.903 17.331 19.000 -1.276 0.000 0.805 51 A HN 0.929 nan 8.150 nan 0.000 0.449 52 A N -0.166 122.453 122.820 -0.335 0.000 1.902 52 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 52 A C 2.188 179.671 177.584 -0.169 0.000 1.181 52 A CA 2.165 54.072 52.037 -0.218 0.000 0.623 52 A CB -1.177 17.721 19.000 -0.170 0.000 0.818 52 A HN 0.815 nan 8.150 nan 0.000 0.443 53 T N -3.893 110.561 114.554 -0.166 0.000 3.235 53 T HA 0.421 4.770 4.350 -0.001 0.000 0.251 53 T C 1.128 175.749 174.700 -0.131 0.000 1.060 53 T CA 0.880 62.904 62.100 -0.126 0.000 0.949 53 T CB -0.308 68.497 68.868 -0.104 0.000 1.020 53 T HN 1.716 nan 8.240 nan 0.000 0.564 54 G N 0.867 109.568 108.800 -0.164 0.000 2.176 54 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.252 54 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.252 54 G C -0.334 174.469 174.900 -0.162 0.000 1.024 54 G CA 0.195 45.202 45.100 -0.154 0.000 0.755 54 G HN 0.603 nan 8.290 nan 0.000 0.507 55 D N -0.623 119.656 120.400 -0.201 0.000 2.650 55 D HA 0.696 5.335 4.640 -0.001 0.000 0.255 55 D C 0.877 177.001 176.300 -0.294 0.000 1.135 55 D CA 0.742 54.625 54.000 -0.195 0.000 1.099 55 D CB 1.462 42.175 40.800 -0.146 0.000 1.273 55 D HN 1.333 nan 8.370 nan 0.000 0.628 56 G N 0.365 108.983 108.800 -0.302 0.000 2.582 56 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.222 56 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.222 56 G C -2.873 171.692 174.900 -0.559 0.000 1.311 56 G CA -0.818 43.962 45.100 -0.533 0.000 0.915 56 G HN 0.394 nan 8.290 nan 0.000 0.528 57 P HA 0.334 nan 4.420 nan 0.000 0.276 57 P C -0.097 177.047 177.300 -0.260 0.000 1.244 57 P CA -0.177 62.554 63.100 -0.615 0.000 0.801 57 P CB 1.122 32.234 31.700 -0.980 0.000 1.006 58 D N 0.327 120.627 120.400 -0.167 0.000 2.162 58 D HA 0.064 4.703 4.640 -0.001 0.000 0.203 58 D C 0.706 176.970 176.300 -0.060 0.000 0.967 58 D CA 1.380 55.323 54.000 -0.096 0.000 0.840 58 D CB 0.337 41.085 40.800 -0.087 0.000 0.972 58 D HN 0.362 nan 8.370 nan 0.000 0.482 59 I N 0.885 121.429 120.570 -0.045 0.000 2.545 59 I HA 0.363 4.533 4.170 -0.001 0.000 0.292 59 I C -0.668 175.491 176.117 0.070 0.000 1.040 59 I CA -0.725 60.581 61.300 0.011 0.000 1.068 59 I CB 3.243 41.299 38.000 0.093 0.000 1.251 59 I HN -0.218 nan 8.210 nan 0.000 0.424 60 I N 5.307 125.873 120.570 -0.006 0.000 2.499 60 I HA 0.459 4.629 4.170 -0.001 0.000 0.288 60 I C -1.500 174.809 176.117 0.320 0.000 1.048 60 I CA -0.444 60.923 61.300 0.112 0.000 1.062 60 I CB 1.420 39.177 38.000 -0.404 0.000 1.238 60 I HN 0.321 nan 8.210 nan 0.000 0.426 61 F N 7.820 127.986 119.950 0.359 0.000 2.420 61 F HA 0.556 5.083 4.527 -0.001 0.000 0.342 61 F C -0.204 175.879 175.800 0.472 0.000 1.113 61 F CA -0.120 58.114 58.000 0.391 0.000 1.059 61 F CB 1.193 40.353 39.000 0.268 0.000 1.128 61 F HN 0.441 nan 8.300 nan 0.000 0.475 62 W N 2.219 123.603 121.300 0.140 0.000 2.882 62 W HA 0.189 4.849 4.660 -0.001 0.000 0.382 62 W C -1.188 175.099 176.519 -0.387 0.000 1.143 62 W CA -0.762 56.479 57.345 -0.173 0.000 1.155 62 W CB 1.156 30.559 29.460 -0.095 0.000 1.466 62 W HN 0.458 nan 8.180 nan 0.000 0.570 63 H N 2.562 121.375 119.070 -0.428 0.000 2.848 63 H HA -0.016 4.539 4.556 -0.001 0.000 0.341 63 H C 1.800 176.891 175.328 -0.395 0.000 1.060 63 H CA 0.837 56.721 56.048 -0.273 0.000 1.444 63 H CB 1.042 30.731 29.762 -0.121 0.000 1.446 63 H HN 0.331 nan 8.280 nan 0.000 0.583 64 H N 3.698 122.593 119.070 -0.291 0.000 2.353 64 H HA -0.219 4.336 4.556 -0.001 0.000 0.298 64 H C 1.188 176.406 175.328 -0.184 0.000 1.103 64 H CA 1.795 57.658 56.048 -0.309 0.000 1.293 64 H CB -0.227 29.450 29.762 -0.143 0.000 1.372 64 H HN 0.885 nan 8.280 nan 0.000 0.501 65 D N 0.868 120.543 120.400 -1.207 0.000 2.182 65 D HA -0.230 4.410 4.640 -0.001 0.000 0.201 65 D C 1.658 177.646 176.300 -0.519 0.000 0.986 65 D CA 1.227 54.714 54.000 -0.855 0.000 0.847 65 D CB -0.833 39.414 40.800 -0.922 0.000 0.942 65 D HN 0.552 nan 8.370 nan 0.000 0.467 66 H N -0.602 118.321 119.070 -0.245 0.000 2.462 66 H HA -0.003 4.552 4.556 -0.001 0.000 0.292 66 H C 1.659 176.820 175.328 -0.279 0.000 1.049 66 H CA 0.416 56.335 56.048 -0.216 0.000 1.334 66 H CB -0.276 29.417 29.762 -0.116 0.000 1.404 66 H HN 0.168 nan 8.280 nan 0.000 0.544 67 F N 1.070 120.849 119.950 -0.286 0.000 2.451 67 F HA 0.002 4.528 4.527 -0.001 0.000 0.299 67 F C 2.458 178.109 175.800 -0.250 0.000 1.101 67 F CA 0.528 58.368 58.000 -0.267 0.000 1.436 67 F CB -1.077 37.891 39.000 -0.054 0.000 1.074 67 F HN 0.155 nan 8.300 nan 0.000 0.553 68 G N 0.057 108.806 108.800 -0.085 0.000 2.421 68 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 68 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 68 G C 2.090 176.757 174.900 -0.389 0.000 1.171 68 G CA 0.821 45.736 45.100 -0.308 0.000 0.775 68 G HN 0.455 nan 8.290 nan 0.000 0.543 69 G N -0.426 108.292 108.800 -0.137 0.000 2.422 69 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 69 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 69 G C 1.652 176.607 174.900 0.093 0.000 1.146 69 G CA 0.933 46.024 45.100 -0.016 0.000 0.769 69 G HN 0.350 nan 8.290 nan 0.000 0.547 70 Y N 1.215 121.479 120.300 -0.061 0.000 2.145 70 Y HA 0.038 4.587 4.550 -0.001 0.000 0.286 70 Y C 3.122 178.944 175.900 -0.129 0.000 1.145 70 Y CA 0.210 58.283 58.100 -0.045 0.000 1.148 70 Y CB -1.128 37.307 38.460 -0.042 0.000 0.981 70 Y HN 0.270 nan 8.280 nan 0.000 0.507 71 A N -0.311 122.448 122.820 -0.102 0.000 1.930 71 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 71 A C 2.265 179.765 177.584 -0.140 0.000 1.175 71 A CA 1.578 53.491 52.037 -0.207 0.000 0.627 71 A CB -0.762 17.965 19.000 -0.455 0.000 0.815 71 A HN 0.511 nan 8.150 nan 0.000 0.443 72 Q N -0.152 119.519 119.800 -0.216 0.000 2.224 72 Q HA -0.094 4.245 4.340 -0.001 0.000 0.203 72 Q C 1.280 177.318 176.000 0.062 0.000 0.970 72 Q CA 1.500 57.347 55.803 0.074 0.000 0.865 72 Q CB -0.050 28.759 28.738 0.119 0.000 0.922 72 Q HN 0.585 nan 8.270 nan 0.000 0.445 73 S N -0.779 114.937 115.700 0.025 0.000 2.631 73 S HA 0.161 4.630 4.470 -0.001 0.000 0.217 73 S C 0.864 175.460 174.600 -0.007 0.000 0.958 73 S CA 0.470 58.678 58.200 0.013 0.000 0.920 73 S CB 0.538 63.741 63.200 0.005 0.000 0.776 73 S HN 0.655 nan 8.310 nan 0.000 0.517 74 G N 1.742 110.547 108.800 0.008 0.000 2.225 74 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.267 74 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.267 74 G C 0.541 175.421 174.900 -0.032 0.000 1.024 74 G CA 0.507 45.607 45.100 0.000 0.000 0.784 74 G HN 0.554 nan 8.290 nan 0.000 0.507 75 L N -1.358 119.839 121.223 -0.042 0.000 2.492 75 L HA 0.324 4.663 4.340 -0.001 0.000 0.223 75 L C 1.385 178.245 176.870 -0.018 0.000 1.132 75 L CA 0.392 55.183 54.840 -0.082 0.000 0.850 75 L CB -0.058 41.911 42.059 -0.150 0.000 0.966 75 L HN 0.235 nan 8.230 nan 0.000 0.454 76 L N 0.055 121.270 121.223 -0.014 0.000 2.329 76 L HA 0.578 4.917 4.340 -0.001 0.000 0.279 76 L C 0.242 177.098 176.870 -0.023 0.000 1.014 76 L CA -0.599 54.218 54.840 -0.038 0.000 0.814 76 L CB 1.766 43.764 42.059 -0.101 0.000 1.257 76 L HN -0.095 nan 8.230 nan 0.000 0.424 77 A N 2.263 125.070 122.820 -0.023 0.000 2.354 77 A HA 0.237 4.556 4.320 -0.001 0.000 0.269 77 A C -0.042 177.539 177.584 -0.005 0.000 1.109 77 A CA -0.331 51.700 52.037 -0.009 0.000 0.800 77 A CB 0.446 19.444 19.000 -0.003 0.000 1.045 77 A HN 0.776 nan 8.150 nan 0.000 0.489 78 E N 1.615 121.817 120.200 0.004 0.000 2.324 78 E HA 0.336 4.685 4.350 -0.001 0.000 0.271 78 E C -0.261 176.329 176.600 -0.017 0.000 1.028 78 E CA -0.251 56.151 56.400 0.003 0.000 0.890 78 E CB 0.314 30.021 29.700 0.012 0.000 1.004 78 E HN 0.575 nan 8.360 nan 0.000 0.431 79 I N 1.443 121.980 120.570 -0.055 0.000 2.566 79 I HA 0.421 4.591 4.170 -0.001 0.000 0.303 79 I C -0.108 175.957 176.117 -0.086 0.000 0.983 79 I CA -0.636 60.607 61.300 -0.096 0.000 1.235 79 I CB 1.848 39.646 38.000 -0.338 0.000 1.386 79 I HN 0.371 nan 8.210 nan 0.000 0.494 80 T N 1.602 116.126 114.554 -0.048 0.000 3.504 80 T HA 0.501 4.851 4.350 -0.001 0.000 0.286 80 T C -2.496 172.185 174.700 -0.032 0.000 1.530 80 T CA -1.353 60.718 62.100 -0.048 0.000 1.652 80 T CB -0.084 68.770 68.868 -0.024 0.000 0.895 80 T HN 0.470 nan 8.240 nan 0.000 0.674 81 P HA 0.234 nan 4.420 nan 0.000 0.271 81 P C 0.182 177.487 177.300 0.009 0.000 1.216 81 P CA -0.239 62.881 63.100 0.034 0.000 0.776 81 P CB 0.655 32.469 31.700 0.189 0.000 0.881 82 D N 1.928 122.367 120.400 0.065 0.000 2.384 82 D HA 0.010 4.650 4.640 -0.001 0.000 0.244 82 D C 0.993 177.311 176.300 0.031 0.000 1.251 82 D CA -0.300 53.722 54.000 0.036 0.000 0.961 82 D CB 0.698 41.530 40.800 0.054 0.000 1.116 82 D HN 0.011 nan 8.370 nan 0.000 0.484 83 K N 0.176 120.574 120.400 -0.004 0.000 2.147 83 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 83 K C 1.890 178.499 176.600 0.014 0.000 1.049 83 K CA 1.625 57.896 56.287 -0.028 0.000 0.936 83 K CB -0.823 31.660 32.500 -0.029 0.000 0.722 83 K HN 0.491 nan 8.250 nan 0.000 0.446 84 A N -0.161 122.692 122.820 0.055 0.000 1.877 84 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 84 A C 2.182 179.829 177.584 0.105 0.000 1.186 84 A CA 1.575 53.653 52.037 0.069 0.000 0.620 84 A CB -0.878 18.171 19.000 0.080 0.000 0.822 84 A HN 0.445 nan 8.150 nan 0.000 0.443 85 F N 0.615 120.592 119.950 0.046 0.000 2.113 85 F HA -0.161 4.366 4.527 -0.001 0.000 0.297 85 F C 2.532 178.443 175.800 0.185 0.000 1.103 85 F CA 2.102 60.169 58.000 0.112 0.000 1.248 85 F CB -0.422 38.666 39.000 0.146 0.000 0.999 85 F HN 0.300 nan 8.300 nan 0.000 0.475 86 Q N -0.155 119.734 119.800 0.148 0.000 2.181 86 Q HA -0.230 4.109 4.340 -0.001 0.000 0.205 86 Q C 1.494 177.593 176.000 0.164 0.000 0.980 86 Q CA 1.619 57.444 55.803 0.037 0.000 0.862 86 Q CB -0.342 28.090 28.738 -0.510 0.000 0.905 86 Q HN 0.440 nan 8.270 nan 0.000 0.429 87 D N 0.168 120.586 120.400 0.030 0.000 2.348 87 D HA -0.084 4.556 4.640 -0.001 0.000 0.216 87 D C 1.379 177.652 176.300 -0.045 0.000 0.970 87 D CA 0.690 54.701 54.000 0.017 0.000 0.889 87 D CB 0.090 40.889 40.800 -0.002 0.000 0.912 87 D HN 0.122 nan 8.370 nan 0.000 0.524 88 K N 0.031 120.354 120.400 -0.129 0.000 2.296 88 K HA 0.063 4.383 4.320 -0.001 0.000 0.200 88 K C 0.984 177.426 176.600 -0.263 0.000 1.048 88 K CA 0.357 56.504 56.287 -0.233 0.000 0.966 88 K CB 0.595 32.848 32.500 -0.412 0.000 0.754 88 K HN 0.229 nan 8.250 nan 0.000 0.466 89 L N 0.159 121.280 121.223 -0.170 0.000 2.322 89 L HA 0.339 4.678 4.340 -0.001 0.000 0.269 89 L C -0.153 176.601 176.870 -0.194 0.000 1.012 89 L CA -1.364 53.318 54.840 -0.264 0.000 0.815 89 L CB 0.401 42.237 42.059 -0.371 0.000 1.295 89 L HN -0.106 nan 8.230 nan 0.000 0.438 90 Y N 1.264 121.509 120.300 -0.091 0.000 2.620 90 Y HA 0.012 4.561 4.550 -0.001 0.000 0.330 90 Y C -1.388 174.517 175.900 0.008 0.000 1.186 90 Y CA -1.022 57.085 58.100 0.012 0.000 1.467 90 Y CB -0.099 38.403 38.460 0.070 0.000 1.262 90 Y HN 0.429 nan 8.280 nan 0.000 0.550 91 P HA -0.274 nan 4.420 nan 0.000 0.216 91 P C 1.482 178.968 177.300 0.310 0.000 1.154 91 P CA 1.853 65.173 63.100 0.367 0.000 0.865 91 P CB -0.151 31.733 31.700 0.306 0.000 0.789 92 F N -0.042 120.007 119.950 0.164 0.000 2.333 92 F HA -0.132 4.394 4.527 -0.001 0.000 0.300 92 F C 1.797 177.622 175.800 0.041 0.000 1.083 92 F CA 1.623 59.681 58.000 0.096 0.000 1.395 92 F CB -2.363 36.664 39.000 0.045 0.000 1.056 92 F HN -0.079 nan 8.300 nan 0.000 0.529 93 T N -3.571 110.496 114.554 -0.813 0.000 2.951 93 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 93 T C 1.550 176.011 174.700 -0.397 0.000 1.073 93 T CA 1.065 62.708 62.100 -0.762 0.000 1.134 93 T CB -1.200 67.168 68.868 -0.833 0.000 0.884 93 T HN 0.571 nan 8.240 nan 0.000 0.479 94 W N 2.008 123.243 121.300 -0.108 0.000 2.425 94 W HA 0.089 4.749 4.660 -0.001 0.000 0.277 94 W C 2.048 178.576 176.519 0.015 0.000 1.231 94 W CA 0.184 57.517 57.345 -0.020 0.000 1.248 94 W CB -0.066 29.403 29.460 0.015 0.000 1.117 94 W HN 0.233 nan 8.180 nan 0.000 0.568 95 D N 0.083 120.618 120.400 0.225 0.000 2.178 95 D HA -0.132 4.508 4.640 -0.001 0.000 0.202 95 D C 2.176 178.538 176.300 0.104 0.000 0.974 95 D CA 1.543 55.658 54.000 0.192 0.000 0.841 95 D CB -0.489 40.420 40.800 0.182 0.000 0.953 95 D HN 0.168 nan 8.370 nan 0.000 0.478 96 A N 0.780 123.596 122.820 -0.008 0.000 2.015 96 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 96 A C 2.031 179.692 177.584 0.128 0.000 1.163 96 A CA 1.088 53.070 52.037 -0.091 0.000 0.646 96 A CB -0.168 18.530 19.000 -0.502 0.000 0.806 96 A HN 0.223 nan 8.150 nan 0.000 0.448 97 V N -2.954 117.051 119.914 0.151 0.000 3.099 97 V HA 0.405 4.525 4.120 -0.001 0.000 0.356 97 V C 0.325 176.584 176.094 0.274 0.000 1.364 97 V CA -0.385 62.058 62.300 0.238 0.000 1.229 97 V CB -0.839 31.108 31.823 0.206 0.000 1.227 97 V HN 0.389 nan 8.190 nan 0.000 0.493 98 R N 0.738 121.403 120.500 0.275 0.000 2.338 98 R HA 0.502 4.841 4.340 -0.001 0.000 0.317 98 R C -1.908 174.582 176.300 0.317 0.000 0.968 98 R CA -0.742 55.514 56.100 0.261 0.000 0.849 98 R CB 1.443 31.878 30.300 0.227 0.000 1.128 98 R HN 0.474 nan 8.270 nan 0.000 0.448 99 Y N 4.820 125.207 120.300 0.144 0.000 2.326 99 Y HA 0.163 4.712 4.550 -0.001 0.000 0.329 99 Y C -0.316 175.643 175.900 0.099 0.000 0.973 99 Y CA -0.820 57.361 58.100 0.135 0.000 1.162 99 Y CB 1.093 39.631 38.460 0.130 0.000 1.147 99 Y HN 0.934 nan 8.280 nan 0.000 0.456 100 N N 4.124 122.635 118.700 -0.315 0.000 2.740 100 N HA -0.191 4.548 4.740 -0.001 0.000 0.248 100 N C 0.750 176.225 175.510 -0.059 0.000 1.062 100 N CA 1.798 54.714 53.050 -0.223 0.000 0.704 100 N CB -1.106 37.237 38.487 -0.239 0.000 0.968 100 N HN 1.465 nan 8.380 nan 0.000 0.547 101 G N -1.589 107.199 108.800 -0.020 0.000 2.168 101 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.263 101 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.263 101 G C -0.138 174.779 174.900 0.029 0.000 0.977 101 G CA 0.916 46.017 45.100 0.001 0.000 0.659 101 G HN 0.508 nan 8.290 nan 0.000 0.533 102 K N -0.078 120.362 120.400 0.067 0.000 2.259 102 K HA 0.614 4.933 4.320 -0.001 0.000 0.252 102 K C 0.303 176.969 176.600 0.110 0.000 0.936 102 K CA -0.854 55.478 56.287 0.075 0.000 0.810 102 K CB 1.835 34.387 32.500 0.086 0.000 1.143 102 K HN 0.175 nan 8.250 nan 0.000 0.427 103 L N 4.031 125.297 121.223 0.070 0.000 2.313 103 L HA 0.205 4.544 4.340 -0.001 0.000 0.282 103 L C 1.006 177.919 176.870 0.072 0.000 1.092 103 L CA -0.362 54.533 54.840 0.092 0.000 0.831 103 L CB 0.132 42.209 42.059 0.029 0.000 1.159 103 L HN 0.587 nan 8.230 nan 0.000 0.442 104 I N 0.540 121.181 120.570 0.119 0.000 4.009 104 I HA 0.686 4.856 4.170 -0.001 0.000 0.331 104 I C 0.252 176.404 176.117 0.058 0.000 1.462 104 I CA -0.337 61.008 61.300 0.076 0.000 1.117 104 I CB 0.402 38.463 38.000 0.102 0.000 1.091 104 I HN 0.435 nan 8.210 nan 0.000 0.410 105 A N -0.353 122.509 122.820 0.070 0.000 2.549 105 A HA 0.667 4.986 4.320 -0.001 0.000 0.291 105 A C -2.056 175.549 177.584 0.036 0.000 1.034 105 A CA -0.604 51.496 52.037 0.106 0.000 0.655 105 A CB 0.241 19.488 19.000 0.412 0.000 1.299 105 A HN 0.102 nan 8.150 nan 0.000 0.427 106 Y N 1.430 121.821 120.300 0.151 0.000 2.326 106 Y HA 0.482 5.032 4.550 -0.001 0.000 0.337 106 Y C -1.947 173.918 175.900 -0.059 0.000 1.023 106 Y CA -1.921 56.232 58.100 0.088 0.000 1.143 106 Y CB 1.303 39.829 38.460 0.111 0.000 1.183 106 Y HN 0.430 nan 8.280 nan 0.000 0.485 107 P HA 0.082 nan 4.420 nan 0.000 0.276 107 P C -0.059 177.190 177.300 -0.085 0.000 1.230 107 P CA 0.169 63.157 63.100 -0.187 0.000 0.776 107 P CB 1.722 33.152 31.700 -0.450 0.000 0.888 108 I N 1.164 121.729 120.570 -0.009 0.000 3.393 108 I HA 0.281 4.450 4.170 -0.001 0.000 0.250 108 I C 1.154 177.306 176.117 0.058 0.000 1.122 108 I CA 0.297 61.642 61.300 0.073 0.000 1.484 108 I CB -1.061 37.059 38.000 0.201 0.000 1.468 108 I HN 0.312 nan 8.210 nan 0.000 0.461 109 A N 0.891 123.743 122.820 0.053 0.000 2.469 109 A HA 0.749 5.068 4.320 -0.001 0.000 0.299 109 A C -1.107 176.484 177.584 0.011 0.000 1.098 109 A CA -0.368 51.699 52.037 0.050 0.000 0.737 109 A CB 2.057 21.104 19.000 0.078 0.000 1.312 109 A HN -0.077 nan 8.150 nan 0.000 0.414 110 V N 2.340 122.269 119.914 0.024 0.000 2.487 110 V HA 0.531 4.651 4.120 -0.001 0.000 0.298 110 V C -0.372 175.745 176.094 0.038 0.000 1.028 110 V CA -0.327 61.989 62.300 0.026 0.000 0.860 110 V CB 1.422 33.284 31.823 0.066 0.000 0.991 110 V HN 0.884 nan 8.190 nan 0.000 0.427 111 M N 3.773 123.395 119.600 0.038 0.000 2.456 111 M HA 0.892 5.371 4.480 -0.001 0.000 0.324 111 M C -0.338 176.006 176.300 0.073 0.000 1.124 111 M CA -0.387 54.944 55.300 0.051 0.000 0.959 111 M CB 2.123 34.778 32.600 0.092 0.000 1.692 111 M HN 0.812 nan 8.290 nan 0.000 0.444 112 A N 2.619 125.465 122.820 0.044 0.000 2.599 112 A HA 0.702 5.021 4.320 -0.001 0.000 0.294 112 A C -1.427 176.129 177.584 -0.046 0.000 1.055 112 A CA -0.775 51.284 52.037 0.036 0.000 0.683 112 A CB 1.282 20.297 19.000 0.025 0.000 1.278 112 A HN 0.799 nan 8.150 nan 0.000 0.412 113 L N 1.199 122.389 121.223 -0.055 0.000 2.452 113 L HA 0.541 4.881 4.340 -0.001 0.000 0.267 113 L C 0.534 177.348 176.870 -0.093 0.000 1.188 113 L CA 0.043 54.804 54.840 -0.131 0.000 0.821 113 L CB 1.235 43.200 42.059 -0.157 0.000 1.102 113 L HN 0.734 nan 8.230 nan 0.000 0.470 114 S N 1.236 116.881 115.700 -0.091 0.000 2.618 114 S HA 0.497 4.966 4.470 -0.001 0.000 0.277 114 S C -1.103 173.450 174.600 -0.080 0.000 1.138 114 S CA -0.654 57.514 58.200 -0.054 0.000 0.844 114 S CB 2.040 65.253 63.200 0.022 0.000 1.127 114 S HN 0.362 nan 8.310 nan 0.000 0.474 115 L N 2.470 123.637 121.223 -0.094 0.000 2.360 115 L HA 0.532 4.871 4.340 -0.001 0.000 0.276 115 L C -1.187 175.669 176.870 -0.024 0.000 1.121 115 L CA 0.361 55.129 54.840 -0.120 0.000 0.845 115 L CB -0.238 41.712 42.059 -0.181 0.000 1.143 115 L HN 0.535 nan 8.230 nan 0.000 0.452 116 I N 6.588 127.109 120.570 -0.083 0.000 2.378 116 I HA 0.339 4.509 4.170 -0.001 0.000 0.291 116 I C -0.991 175.098 176.117 -0.046 0.000 0.992 116 I CA -0.810 60.435 61.300 -0.093 0.000 1.154 116 I CB 1.149 38.942 38.000 -0.345 0.000 1.315 116 I HN 0.612 nan 8.210 nan 0.000 0.448 117 Y N 4.359 124.673 120.300 0.023 0.000 2.570 117 Y HA 0.512 5.061 4.550 -0.001 0.000 0.345 117 Y C -0.647 175.509 175.900 0.427 0.000 1.014 117 Y CA -1.753 56.480 58.100 0.222 0.000 1.063 117 Y CB 0.759 39.264 38.460 0.075 0.000 1.272 117 Y HN 0.438 nan 8.280 nan 0.000 0.477 118 N N 2.641 121.574 118.700 0.388 0.000 2.406 118 N HA 0.120 4.859 4.740 -0.001 0.000 0.251 118 N C 0.176 175.714 175.510 0.046 0.000 1.069 118 N CA -0.020 53.082 53.050 0.086 0.000 0.947 118 N CB 0.936 39.386 38.487 -0.061 0.000 1.111 118 N HN 0.891 nan 8.380 nan 0.000 0.497 119 K N 1.935 122.274 120.400 -0.102 0.000 2.147 119 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 119 K C 0.522 177.135 176.600 0.020 0.000 1.049 119 K CA 1.063 57.333 56.287 -0.028 0.000 0.936 119 K CB 0.334 32.760 32.500 -0.122 0.000 0.722 119 K HN 0.531 nan 8.250 nan 0.000 0.446 120 D N 0.793 121.185 120.400 -0.013 0.000 2.183 120 D HA -0.082 4.557 4.640 -0.001 0.000 0.203 120 D C 1.889 178.193 176.300 0.007 0.000 0.969 120 D CA 0.973 54.966 54.000 -0.011 0.000 0.842 120 D CB 0.108 40.888 40.800 -0.032 0.000 0.957 120 D HN 0.174 nan 8.370 nan 0.000 0.484 121 L N -0.444 120.790 121.223 0.019 0.000 2.202 121 L HA 0.105 4.444 4.340 -0.001 0.000 0.205 121 L C 0.755 177.660 176.870 0.058 0.000 1.083 121 L CA 0.549 55.407 54.840 0.030 0.000 0.790 121 L CB 0.274 42.349 42.059 0.027 0.000 0.942 121 L HN -0.137 nan 8.230 nan 0.000 0.452 122 L N -0.067 121.222 121.223 0.110 0.000 2.490 122 L HA 0.255 4.594 4.340 -0.001 0.000 0.256 122 L C -1.963 175.017 176.870 0.183 0.000 1.089 122 L CA -1.257 53.656 54.840 0.122 0.000 0.916 122 L CB 1.659 43.796 42.059 0.130 0.000 1.188 122 L HN -0.212 nan 8.230 nan 0.000 0.476 123 P HA -0.119 nan 4.420 nan 0.000 0.218 123 P C 0.202 177.563 177.300 0.101 0.000 1.148 123 P CA 1.166 64.335 63.100 0.115 0.000 0.822 123 P CB 0.187 31.915 31.700 0.046 0.000 0.784 124 N N -0.450 118.255 118.700 0.007 0.000 2.569 124 N HA 0.199 4.938 4.740 -0.001 0.000 0.254 124 N C -2.673 172.729 175.510 -0.180 0.000 1.004 124 N CA -2.596 50.400 53.050 -0.091 0.000 0.904 124 N CB 0.614 39.060 38.487 -0.068 0.000 1.165 124 N HN -0.092 nan 8.380 nan 0.000 0.513 125 P HA 0.275 nan 4.420 nan 0.000 0.272 125 P C -2.636 174.484 177.300 -0.300 0.000 1.223 125 P CA -0.894 61.934 63.100 -0.453 0.000 0.784 125 P CB 0.087 31.195 31.700 -0.986 0.000 0.923 126 P HA 0.164 nan 4.420 nan 0.000 0.271 126 P C 0.115 177.282 177.300 -0.222 0.000 1.216 126 P CA -0.082 62.904 63.100 -0.190 0.000 0.776 126 P CB 1.159 32.762 31.700 -0.162 0.000 0.881 127 K N 0.111 120.406 120.400 -0.175 0.000 2.367 127 K HA 0.105 4.424 4.320 -0.001 0.000 0.194 127 K C 0.829 177.335 176.600 -0.156 0.000 1.027 127 K CA 0.422 56.607 56.287 -0.169 0.000 1.075 127 K CB 0.344 32.768 32.500 -0.127 0.000 0.845 127 K HN 0.621 nan 8.250 nan 0.000 0.529 128 T N -3.870 110.599 114.554 -0.142 0.000 2.893 128 T HA 0.216 4.565 4.350 -0.001 0.000 0.291 128 T C 0.204 174.856 174.700 -0.080 0.000 1.028 128 T CA -0.916 61.134 62.100 -0.083 0.000 0.995 128 T CB 1.112 69.965 68.868 -0.025 0.000 1.051 128 T HN 0.162 nan 8.240 nan 0.000 0.470 129 W N 0.951 122.215 121.300 -0.059 0.000 2.402 129 W HA 0.084 4.743 4.660 -0.001 0.000 0.286 129 W C 2.139 178.687 176.519 0.048 0.000 1.221 129 W CA 0.783 58.094 57.345 -0.056 0.000 1.257 129 W CB -0.119 29.181 29.460 -0.267 0.000 1.120 129 W HN 0.827 nan 8.180 nan 0.000 0.551 130 E N 0.024 120.348 120.200 0.206 0.000 2.171 130 E HA -0.267 4.082 4.350 -0.001 0.000 0.197 130 E C 1.745 178.507 176.600 0.270 0.000 0.997 130 E CA 1.606 58.178 56.400 0.286 0.000 0.810 130 E CB -0.304 29.479 29.700 0.138 0.000 0.738 130 E HN 0.367 nan 8.360 nan 0.000 0.467 131 E N 0.133 120.420 120.200 0.145 0.000 2.358 131 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 131 E C 1.536 178.170 176.600 0.058 0.000 1.010 131 E CA 0.158 56.602 56.400 0.074 0.000 0.856 131 E CB 0.144 29.848 29.700 0.008 0.000 0.795 131 E HN 0.147 nan 8.360 nan 0.000 0.504 132 I N 1.612 122.253 120.570 0.118 0.000 2.185 132 I HA -0.232 3.938 4.170 -0.001 0.000 0.246 132 I C -0.664 175.385 176.117 -0.113 0.000 1.088 132 I CA 1.409 62.745 61.300 0.060 0.000 1.347 132 I CB -2.296 35.834 38.000 0.216 0.000 1.041 132 I HN 0.163 nan 8.210 nan 0.000 0.415 133 P HA -0.111 nan 4.420 nan 0.000 0.214 133 P C 1.751 178.856 177.300 -0.326 0.000 1.163 133 P CA 2.114 64.846 63.100 -0.613 0.000 0.883 133 P CB -0.021 31.538 31.700 -0.234 0.000 0.788 134 A N -1.021 121.737 122.820 -0.104 0.000 1.930 134 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 134 A C 2.132 179.695 177.584 -0.035 0.000 1.175 134 A CA 1.275 53.290 52.037 -0.037 0.000 0.627 134 A CB -1.628 17.370 19.000 -0.002 0.000 0.815 134 A HN 0.124 nan 8.150 nan 0.000 0.443 135 L N 0.216 121.412 121.223 -0.045 0.000 2.056 135 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 135 L C 1.940 178.801 176.870 -0.015 0.000 1.078 135 L CA 2.619 57.444 54.840 -0.025 0.000 0.749 135 L CB -0.616 41.428 42.059 -0.025 0.000 0.901 135 L HN 0.491 nan 8.230 nan 0.000 0.433 136 D N -0.852 119.520 120.400 -0.046 0.000 2.117 136 D HA -0.204 4.435 4.640 -0.001 0.000 0.197 136 D C 2.100 178.432 176.300 0.054 0.000 0.987 136 D CA 1.376 55.383 54.000 0.012 0.000 0.829 136 D CB 0.079 40.885 40.800 0.010 0.000 0.961 136 D HN 0.277 nan 8.370 nan 0.000 0.460 137 K N 0.068 120.494 120.400 0.043 0.000 2.097 137 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 137 K C 2.143 178.769 176.600 0.043 0.000 1.049 137 K CA 1.045 57.374 56.287 0.070 0.000 0.933 137 K CB -0.103 32.441 32.500 0.074 0.000 0.717 137 K HN 0.320 nan 8.250 nan 0.000 0.442 138 E N 1.259 121.475 120.200 0.026 0.000 2.031 138 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 138 E C 2.046 178.660 176.600 0.023 0.000 0.994 138 E CA 0.899 57.311 56.400 0.020 0.000 0.800 138 E CB 0.020 29.727 29.700 0.011 0.000 0.752 138 E HN 0.191 nan 8.360 nan 0.000 0.447 139 L N 0.724 121.963 121.223 0.027 0.000 2.083 139 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 139 L C 2.597 179.487 176.870 0.033 0.000 1.083 139 L CA 0.888 55.746 54.840 0.030 0.000 0.752 139 L CB -0.317 41.764 42.059 0.036 0.000 0.899 139 L HN 0.028 nan 8.230 nan 0.000 0.433 140 K N 0.279 120.705 120.400 0.043 0.000 2.209 140 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 140 K C 2.036 178.655 176.600 0.030 0.000 1.048 140 K CA 1.288 57.601 56.287 0.042 0.000 0.940 140 K CB -0.299 32.235 32.500 0.057 0.000 0.729 140 K HN 0.297 nan 8.250 nan 0.000 0.451 141 A N 1.236 124.072 122.820 0.027 0.000 2.119 141 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 141 A C 1.447 179.040 177.584 0.015 0.000 1.153 141 A CA 1.113 53.163 52.037 0.020 0.000 0.692 141 A CB -0.052 18.959 19.000 0.019 0.000 0.799 141 A HN 0.220 nan 8.150 nan 0.000 0.458 142 K N -1.358 119.051 120.400 0.016 0.000 2.455 142 K HA 0.330 4.649 4.320 -0.001 0.000 0.206 142 K C 0.762 177.368 176.600 0.010 0.000 1.027 142 K CA 0.326 56.620 56.287 0.011 0.000 1.113 142 K CB 0.358 32.863 32.500 0.010 0.000 0.850 142 K HN 0.486 nan 8.250 nan 0.000 0.503 143 G N 1.988 110.796 108.800 0.014 0.000 2.153 143 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.252 143 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.252 143 G C -0.217 174.692 174.900 0.015 0.000 0.994 143 G CA 0.330 45.438 45.100 0.013 0.000 0.698 143 G HN 0.112 nan 8.290 nan 0.000 0.521 144 K N 0.053 120.465 120.400 0.021 0.000 2.395 144 K HA 0.757 5.076 4.320 -0.001 0.000 0.247 144 K C 0.261 176.887 176.600 0.043 0.000 0.973 144 K CA -0.059 56.244 56.287 0.026 0.000 0.828 144 K CB 1.936 34.448 32.500 0.020 0.000 1.272 144 K HN 0.561 nan 8.250 nan 0.000 0.439 145 S N -1.029 114.704 115.700 0.056 0.000 2.664 145 S HA 0.607 5.076 4.470 -0.001 0.000 0.304 145 S C 0.802 175.454 174.600 0.087 0.000 1.099 145 S CA -0.301 57.945 58.200 0.077 0.000 1.003 145 S CB 1.813 65.065 63.200 0.086 0.000 1.092 145 S HN 0.576 nan 8.310 nan 0.000 0.525 146 A N 0.619 123.495 122.820 0.093 0.000 1.874 146 A HA 0.450 4.769 4.320 -0.001 0.000 0.214 146 A C 0.540 178.196 177.584 0.120 0.000 1.189 146 A CA 0.876 52.965 52.037 0.087 0.000 0.615 146 A CB -0.609 18.423 19.000 0.053 0.000 0.830 146 A HN 1.059 nan 8.150 nan 0.000 0.443 147 L N -1.436 119.878 121.223 0.152 0.000 2.482 147 L HA 0.722 5.061 4.340 -0.001 0.000 0.263 147 L C -1.370 175.648 176.870 0.248 0.000 0.957 147 L CA -0.206 54.756 54.840 0.203 0.000 0.836 147 L CB 1.875 44.058 42.059 0.208 0.000 1.324 147 L HN 0.281 nan 8.230 nan 0.000 0.406 148 M N 6.020 125.784 119.600 0.273 0.000 2.224 148 M HA 0.560 5.039 4.480 -0.001 0.000 0.281 148 M C -1.642 174.837 176.300 0.299 0.000 1.025 148 M CA -0.358 55.075 55.300 0.221 0.000 0.954 148 M CB 1.867 34.550 32.600 0.138 0.000 1.639 148 M HN 0.597 nan 8.290 nan 0.000 0.461 149 F N 0.545 120.537 119.950 0.069 0.000 2.662 149 F HA 0.598 5.124 4.527 -0.001 0.000 0.312 149 F C -0.623 175.177 175.800 0.001 0.000 1.113 149 F CA -1.396 56.633 58.000 0.048 0.000 0.951 149 F CB 0.828 39.929 39.000 0.168 0.000 1.344 149 F HN 0.472 nan 8.300 nan 0.000 0.462 150 N N 1.908 120.560 118.700 -0.079 0.000 2.417 150 N HA 0.074 4.814 4.740 -0.001 0.000 0.272 150 N C 0.110 175.503 175.510 -0.194 0.000 1.304 150 N CA 0.226 53.109 53.050 -0.277 0.000 0.906 150 N CB 0.288 38.375 38.487 -0.668 0.000 1.135 150 N HN 0.800 nan 8.380 nan 0.000 0.483 151 L N 2.123 123.200 121.223 -0.242 0.000 2.607 151 L HA 0.105 4.444 4.340 -0.001 0.000 0.228 151 L C 1.399 178.247 176.870 -0.036 0.000 1.123 151 L CA 0.026 54.760 54.840 -0.176 0.000 0.890 151 L CB -0.001 41.908 42.059 -0.251 0.000 1.103 151 L HN 0.474 nan 8.230 nan 0.000 0.468 152 Q N 0.027 119.809 119.800 -0.030 0.000 2.389 152 Q HA 0.125 4.464 4.340 -0.001 0.000 0.204 152 Q C 0.136 176.177 176.000 0.069 0.000 0.944 152 Q CA 0.687 56.497 55.803 0.011 0.000 0.908 152 Q CB 0.423 29.158 28.738 -0.005 0.000 1.002 152 Q HN 0.375 nan 8.270 nan 0.000 0.493 153 E N 0.182 120.462 120.200 0.134 0.000 2.222 153 E HA 0.239 4.589 4.350 -0.001 0.000 0.267 153 E C -2.023 174.783 176.600 0.342 0.000 0.884 153 E CA -2.204 54.332 56.400 0.226 0.000 0.764 153 E CB 1.770 31.640 29.700 0.282 0.000 1.169 153 E HN -0.224 nan 8.360 nan 0.000 0.413 154 P HA -0.201 nan 4.420 nan 0.000 0.217 154 P C 1.212 178.809 177.300 0.495 0.000 1.148 154 P CA 1.232 64.544 63.100 0.353 0.000 0.828 154 P CB 0.450 32.287 31.700 0.229 0.000 0.783 155 E N -1.186 119.292 120.200 0.463 0.000 2.130 155 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 155 E C 1.138 177.922 176.600 0.307 0.000 0.998 155 E CA 1.215 57.864 56.400 0.415 0.000 0.806 155 E CB -0.381 29.493 29.700 0.291 0.000 0.738 155 E HN 0.203 nan 8.360 nan 0.000 0.459 156 F N -0.073 120.099 119.950 0.369 0.000 2.530 156 F HA 0.043 4.569 4.527 -0.001 0.000 0.292 156 F C 2.625 178.696 175.800 0.453 0.000 1.109 156 F CA 1.288 59.533 58.000 0.407 0.000 1.450 156 F CB -0.111 39.183 39.000 0.490 0.000 1.114 156 F HN 0.105 nan 8.300 nan 0.000 0.560 157 T N -3.430 111.474 114.554 0.584 0.000 3.051 157 T HA -0.152 4.197 4.350 -0.001 0.000 0.255 157 T C 1.920 176.788 174.700 0.281 0.000 1.085 157 T CA 0.172 62.533 62.100 0.435 0.000 1.109 157 T CB -0.760 68.297 68.868 0.315 0.000 0.921 157 T HN 0.475 nan 8.240 nan 0.000 0.488 158 W N 2.725 124.104 121.300 0.132 0.000 2.342 158 W HA -0.040 4.619 4.660 -0.001 0.000 0.297 158 W C -1.614 174.847 176.519 -0.096 0.000 1.213 158 W CA 0.799 58.156 57.345 0.020 0.000 1.251 158 W CB -0.955 28.522 29.460 0.028 0.000 1.136 158 W HN 0.297 nan 8.180 nan 0.000 0.526 159 P HA -0.251 nan 4.420 nan 0.000 0.216 159 P C 1.763 178.911 177.300 -0.253 0.000 1.157 159 P CA 1.889 64.902 63.100 -0.145 0.000 0.880 159 P CB -0.454 31.243 31.700 -0.004 0.000 0.791 160 L N -1.078 119.959 121.223 -0.311 0.000 2.072 160 L HA -0.042 4.297 4.340 -0.001 0.000 0.205 160 L C 2.139 178.649 176.870 -0.601 0.000 1.079 160 L CA 1.601 56.084 54.840 -0.596 0.000 0.752 160 L CB -1.104 40.344 42.059 -1.018 0.000 0.906 160 L HN -0.132 nan 8.230 nan 0.000 0.436 161 I N -0.076 120.150 120.570 -0.574 0.000 2.286 161 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 161 I C 2.451 178.116 176.117 -0.754 0.000 1.115 161 I CA 1.165 62.092 61.300 -0.621 0.000 1.392 161 I CB -0.619 37.026 38.000 -0.593 0.000 1.065 161 I HN 0.366 nan 8.210 nan 0.000 0.418 162 A N 0.564 122.785 122.820 -0.998 0.000 2.072 162 A HA 0.116 4.435 4.320 -0.001 0.000 0.216 162 A C 2.536 179.933 177.584 -0.313 0.000 1.156 162 A CA 1.066 52.650 52.037 -0.755 0.000 0.701 162 A CB -0.497 17.980 19.000 -0.870 0.000 0.816 162 A HN 0.373 nan 8.150 nan 0.000 0.458 163 A N 0.616 123.283 122.820 -0.255 0.000 1.881 163 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 163 A C 1.790 179.371 177.584 -0.005 0.000 1.215 163 A CA 2.349 54.342 52.037 -0.074 0.000 0.648 163 A CB -0.794 18.217 19.000 0.018 0.000 0.832 163 A HN 0.467 nan 8.150 nan 0.000 0.455 164 D N -2.572 117.861 120.400 0.055 0.000 2.349 164 D HA 0.299 4.938 4.640 -0.001 0.000 0.224 164 D C 0.972 177.282 176.300 0.016 0.000 1.029 164 D CA 1.298 55.320 54.000 0.037 0.000 0.879 164 D CB 0.026 40.883 40.800 0.095 0.000 0.906 164 D HN 0.558 nan 8.370 nan 0.000 0.528 165 G N -1.547 107.257 108.800 0.007 0.000 3.272 165 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.219 165 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.219 165 G C 0.669 175.648 174.900 0.132 0.000 0.952 165 G CA -0.191 44.955 45.100 0.077 0.000 0.833 165 G HN 0.463 nan 8.290 nan 0.000 0.608 166 G N 0.212 108.995 108.800 -0.028 0.000 2.527 166 G HA2 0.664 4.623 3.960 -0.001 0.000 0.248 166 G HA3 0.664 4.623 3.960 -0.001 0.000 0.248 166 G C -0.356 174.675 174.900 0.218 0.000 1.231 166 G CA 0.402 45.463 45.100 -0.065 0.000 0.838 166 G HN 1.445 nan 8.290 nan 0.000 0.570 167 Y N -2.420 118.138 120.300 0.431 0.000 2.641 167 Y HA 0.674 5.223 4.550 -0.001 0.000 0.333 167 Y C 0.573 176.759 175.900 0.477 0.000 1.174 167 Y CA -0.783 57.643 58.100 0.544 0.000 1.057 167 Y CB 0.616 39.245 38.460 0.282 0.000 1.322 167 Y HN 0.721 nan 8.280 nan 0.000 0.457 168 A N 1.545 124.570 122.820 0.342 0.000 1.824 168 A HA 0.353 4.672 4.320 -0.001 0.000 0.215 168 A C -0.369 176.967 177.584 -0.414 0.000 1.244 168 A CA 1.152 52.950 52.037 -0.397 0.000 0.604 168 A CB -0.432 18.030 19.000 -0.896 0.000 0.900 168 A HN 0.567 nan 8.150 nan 0.000 0.455 169 F N -0.946 119.161 119.950 0.261 0.000 2.529 169 F HA 0.526 5.052 4.527 -0.001 0.000 0.320 169 F C 0.001 176.100 175.800 0.499 0.000 1.118 169 F CA -1.120 57.096 58.000 0.360 0.000 0.915 169 F CB 1.663 40.758 39.000 0.158 0.000 1.161 169 F HN -0.021 nan 8.300 nan 0.000 0.445 170 K N 2.358 123.103 120.400 0.575 0.000 2.447 170 K HA 0.037 4.357 4.320 -0.001 0.000 0.281 170 K C -1.522 175.288 176.600 0.350 0.000 1.031 170 K CA 0.299 56.740 56.287 0.257 0.000 1.019 170 K CB -0.131 32.458 32.500 0.148 0.000 0.918 170 K HN 0.518 nan 8.250 nan 0.000 0.476 171 Y N 4.180 124.522 120.300 0.069 0.000 2.331 171 Y HA 0.303 4.852 4.550 -0.001 0.000 0.338 171 Y C -0.775 175.064 175.900 -0.101 0.000 0.992 171 Y CA -0.725 57.309 58.100 -0.110 0.000 1.121 171 Y CB 0.822 39.161 38.460 -0.201 0.000 1.184 171 Y HN 0.751 nan 8.280 nan 0.000 0.469 172 E N 3.771 123.667 120.200 -0.507 0.000 2.354 172 E HA 0.295 4.644 4.350 -0.001 0.000 0.283 172 E C -1.066 175.263 176.600 -0.451 0.000 0.938 172 E CA -0.961 55.206 56.400 -0.389 0.000 0.777 172 E CB 0.916 30.514 29.700 -0.170 0.000 1.222 172 E HN 0.802 nan 8.360 nan 0.000 0.423 173 N N 1.726 120.204 118.700 -0.370 0.000 2.754 173 N HA -0.229 4.511 4.740 -0.001 0.000 0.248 173 N C 0.623 175.918 175.510 -0.359 0.000 1.093 173 N CA 0.459 53.342 53.050 -0.278 0.000 0.699 173 N CB -1.114 37.265 38.487 -0.181 0.000 1.016 173 N HN 1.113 nan 8.380 nan 0.000 0.552 174 G N 0.170 108.607 108.800 -0.606 0.000 2.225 174 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.267 174 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.267 174 G C -0.109 174.542 174.900 -0.415 0.000 1.024 174 G CA 1.242 46.047 45.100 -0.491 0.000 0.784 174 G HN 0.675 nan 8.290 nan 0.000 0.507 175 K N -0.812 119.200 120.400 -0.647 0.000 2.464 175 K HA 0.613 4.932 4.320 -0.001 0.000 0.253 175 K C -1.083 175.401 176.600 -0.193 0.000 0.933 175 K CA -1.074 55.057 56.287 -0.260 0.000 0.801 175 K CB 1.300 33.707 32.500 -0.154 0.000 1.271 175 K HN -0.018 nan 8.250 nan 0.000 0.430 176 Y N 1.332 121.730 120.300 0.162 0.000 2.320 176 Y HA 0.149 4.698 4.550 -0.001 0.000 0.334 176 Y C 0.104 176.066 175.900 0.102 0.000 1.055 176 Y CA -0.375 57.847 58.100 0.204 0.000 1.143 176 Y CB 1.271 39.808 38.460 0.129 0.000 1.193 176 Y HN 0.516 nan 8.280 nan 0.000 0.477 177 D N 4.782 125.379 120.400 0.330 0.000 2.441 177 D HA 0.075 4.714 4.640 -0.001 0.000 0.221 177 D C 1.141 177.633 176.300 0.319 0.000 1.156 177 D CA -0.174 53.971 54.000 0.242 0.000 0.896 177 D CB 0.424 41.350 40.800 0.211 0.000 1.028 177 D HN 0.697 nan 8.370 nan 0.000 0.509 178 I N 0.612 121.299 120.570 0.194 0.000 2.850 178 I HA -0.111 4.059 4.170 -0.001 0.000 0.266 178 I C 1.111 177.427 176.117 0.332 0.000 1.257 178 I CA 0.774 62.190 61.300 0.193 0.000 1.465 178 I CB 0.037 38.044 38.000 0.010 0.000 1.091 178 I HN -0.045 nan 8.210 nan 0.000 0.467 179 K N 0.810 121.362 120.400 0.254 0.000 2.358 179 K HA 0.147 4.466 4.320 -0.001 0.000 0.197 179 K C -0.141 176.594 176.600 0.224 0.000 1.025 179 K CA 0.214 56.627 56.287 0.211 0.000 1.104 179 K CB 0.011 32.596 32.500 0.143 0.000 0.855 179 K HN 0.309 nan 8.250 nan 0.000 0.531 180 D N 1.279 121.859 120.400 0.299 0.000 2.458 180 D HA 0.138 4.777 4.640 -0.001 0.000 0.258 180 D C -1.094 175.432 176.300 0.376 0.000 1.134 180 D CA -0.398 53.789 54.000 0.310 0.000 0.915 180 D CB 0.572 41.559 40.800 0.310 0.000 1.028 180 D HN -0.299 nan 8.370 nan 0.000 0.508 181 V N 1.903 121.930 119.914 0.188 0.000 2.483 181 V HA 0.666 4.785 4.120 -0.001 0.000 0.295 181 V C 1.170 177.104 176.094 -0.267 0.000 1.035 181 V CA -0.822 61.457 62.300 -0.035 0.000 0.896 181 V CB 2.001 33.770 31.823 -0.090 0.000 0.986 181 V HN 0.567 nan 8.190 nan 0.000 0.447 182 G N 2.637 110.980 108.800 -0.761 0.000 4.699 182 G HA2 0.384 4.344 3.960 -0.001 0.000 0.308 182 G HA3 0.384 4.344 3.960 -0.001 0.000 0.308 182 G C 0.396 175.104 174.900 -0.319 0.000 1.399 182 G CA -0.014 44.447 45.100 -1.064 0.000 1.221 182 G HN 0.534 nan 8.290 nan 0.000 0.596 183 V N 0.305 120.161 119.914 -0.096 0.000 3.125 183 V HA 0.038 4.157 4.120 -0.001 0.000 0.249 183 V C 1.606 177.708 176.094 0.015 0.000 1.113 183 V CA 1.503 63.846 62.300 0.072 0.000 1.106 183 V CB 0.571 32.409 31.823 0.026 0.000 0.768 183 V HN 0.626 nan 8.190 nan 0.000 0.468 184 D N -0.066 120.318 120.400 -0.027 0.000 2.538 184 D HA 0.060 4.700 4.640 -0.001 0.000 0.231 184 D C 0.326 176.618 176.300 -0.014 0.000 1.229 184 D CA -0.340 53.652 54.000 -0.014 0.000 0.828 184 D CB -0.605 40.191 40.800 -0.007 0.000 1.035 184 D HN 0.535 nan 8.370 nan 0.000 0.495 185 N N 0.180 118.862 118.700 -0.029 0.000 2.327 185 N HA 0.318 5.058 4.740 -0.001 0.000 0.257 185 N C 1.376 176.889 175.510 0.005 0.000 1.281 185 N CA -0.015 53.032 53.050 -0.004 0.000 0.942 185 N CB 0.357 38.848 38.487 0.007 0.000 1.199 185 N HN -0.087 nan 8.380 nan 0.000 0.532 186 A N -0.557 122.275 122.820 0.021 0.000 1.933 186 A HA -0.005 4.315 4.320 -0.001 0.000 0.218 186 A C 2.063 179.661 177.584 0.024 0.000 1.175 186 A CA 1.884 53.935 52.037 0.023 0.000 0.628 186 A CB -1.724 17.292 19.000 0.026 0.000 0.814 186 A HN 0.801 nan 8.150 nan 0.000 0.444 187 G N -0.498 108.316 108.800 0.023 0.000 2.421 187 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.216 187 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.216 187 G C 1.766 176.654 174.900 -0.020 0.000 1.171 187 G CA 1.509 46.621 45.100 0.020 0.000 0.775 187 G HN 0.812 nan 8.290 nan 0.000 0.543 188 A N 0.742 123.525 122.820 -0.062 0.000 1.902 188 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 188 A C 2.307 179.844 177.584 -0.078 0.000 1.181 188 A CA 1.982 53.945 52.037 -0.124 0.000 0.623 188 A CB -0.354 18.594 19.000 -0.086 0.000 0.818 188 A HN 0.385 nan 8.150 nan 0.000 0.443 189 K N -0.303 120.081 120.400 -0.026 0.000 2.057 189 K HA -0.082 4.238 4.320 -0.001 0.000 0.207 189 K C 2.323 178.931 176.600 0.015 0.000 1.049 189 K CA 1.159 57.443 56.287 -0.006 0.000 0.931 189 K CB -0.329 32.177 32.500 0.010 0.000 0.714 189 K HN 0.448 nan 8.250 nan 0.000 0.440 190 A N 1.174 124.029 122.820 0.059 0.000 1.877 190 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 190 A C 2.433 180.079 177.584 0.103 0.000 1.186 190 A CA 1.934 54.071 52.037 0.167 0.000 0.620 190 A CB -1.236 17.918 19.000 0.256 0.000 0.822 190 A HN 0.428 nan 8.150 nan 0.000 0.443 191 G N -0.314 108.448 108.800 -0.064 0.000 2.421 191 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 191 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 191 G C 1.478 176.161 174.900 -0.362 0.000 1.171 191 G CA 1.257 46.075 45.100 -0.471 0.000 0.775 191 G HN 0.484 nan 8.290 nan 0.000 0.543 192 L N 0.846 121.953 121.223 -0.194 0.000 2.156 192 L HA 0.095 4.434 4.340 -0.001 0.000 0.208 192 L C 2.821 179.642 176.870 -0.082 0.000 1.095 192 L CA 2.194 56.957 54.840 -0.127 0.000 0.770 192 L CB -0.825 41.191 42.059 -0.072 0.000 0.914 192 L HN 0.157 nan 8.230 nan 0.000 0.439 193 T N -0.780 113.750 114.554 -0.041 0.000 2.788 193 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 193 T C 1.618 176.314 174.700 -0.007 0.000 1.044 193 T CA 1.804 63.901 62.100 -0.005 0.000 1.139 193 T CB -0.473 68.421 68.868 0.043 0.000 0.867 193 T HN 0.375 nan 8.240 nan 0.000 0.454 194 F N 1.264 121.118 119.950 -0.159 0.000 2.146 194 F HA 0.050 4.576 4.527 -0.001 0.000 0.298 194 F C 2.014 177.711 175.800 -0.171 0.000 1.096 194 F CA 0.803 58.703 58.000 -0.167 0.000 1.275 194 F CB -0.298 38.468 39.000 -0.390 0.000 1.008 194 F HN 0.043 nan 8.300 nan 0.000 0.480 195 L N -0.554 120.618 121.223 -0.084 0.000 2.017 195 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 195 L C 2.215 179.026 176.870 -0.097 0.000 1.073 195 L CA 1.417 56.202 54.840 -0.092 0.000 0.745 195 L CB -0.495 41.501 42.059 -0.106 0.000 0.894 195 L HN 0.013 nan 8.230 nan 0.000 0.432 196 V N 0.053 119.912 119.914 -0.091 0.000 2.407 196 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 196 V C 2.131 178.164 176.094 -0.101 0.000 1.055 196 V CA 1.988 64.241 62.300 -0.078 0.000 1.049 196 V CB -0.707 31.082 31.823 -0.057 0.000 0.662 196 V HN 0.498 nan 8.190 nan 0.000 0.455 197 D N 0.050 120.364 120.400 -0.143 0.000 2.144 197 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 197 D C 2.133 178.333 176.300 -0.166 0.000 0.984 197 D CA 1.070 54.972 54.000 -0.162 0.000 0.834 197 D CB -0.220 40.453 40.800 -0.210 0.000 0.955 197 D HN 0.340 nan 8.370 nan 0.000 0.465 198 L N 0.307 121.411 121.223 -0.199 0.000 2.083 198 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 198 L C 2.420 179.271 176.870 -0.033 0.000 1.083 198 L CA 0.729 55.541 54.840 -0.048 0.000 0.752 198 L CB -0.252 41.814 42.059 0.012 0.000 0.899 198 L HN 0.055 nan 8.230 nan 0.000 0.433 199 I N -0.404 120.129 120.570 -0.062 0.000 2.233 199 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 199 I C 2.460 178.522 176.117 -0.092 0.000 1.093 199 I CA 1.235 62.495 61.300 -0.065 0.000 1.380 199 I CB -0.272 37.691 38.000 -0.061 0.000 1.067 199 I HN 0.173 nan 8.210 nan 0.000 0.413 200 K N 0.729 121.073 120.400 -0.095 0.000 2.152 200 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 200 K C 1.214 177.734 176.600 -0.134 0.000 1.048 200 K CA 1.126 57.356 56.287 -0.095 0.000 0.933 200 K CB -0.219 32.234 32.500 -0.078 0.000 0.721 200 K HN 0.298 nan 8.250 nan 0.000 0.447 201 N N 0.853 119.435 118.700 -0.196 0.000 2.370 201 N HA -0.001 4.738 4.740 -0.001 0.000 0.198 201 N C -0.456 174.727 175.510 -0.544 0.000 1.156 201 N CA 0.333 53.178 53.050 -0.342 0.000 0.839 201 N CB 0.627 38.906 38.487 -0.347 0.000 0.989 201 N HN 0.056 nan 8.380 nan 0.000 0.468 202 K N -0.446 119.766 120.400 -0.315 0.000 3.341 202 K HA -0.188 4.131 4.320 -0.001 0.000 0.305 202 K C 0.172 176.666 176.600 -0.177 0.000 1.270 202 K CA 0.647 56.804 56.287 -0.217 0.000 0.897 202 K CB -1.975 30.422 32.500 -0.171 0.000 1.264 202 K HN 0.484 nan 8.250 nan 0.000 0.468 203 H N -0.872 118.197 119.070 -0.001 0.000 2.535 203 H HA 0.258 4.813 4.556 -0.001 0.000 0.273 203 H C 1.108 176.460 175.328 0.040 0.000 0.983 203 H CA 0.691 56.756 56.048 0.027 0.000 1.238 203 H CB 0.324 30.108 29.762 0.036 0.000 1.412 203 H HN 0.259 nan 8.280 nan 0.000 0.562 204 M N -0.043 119.615 119.600 0.096 0.000 2.569 204 M HA 0.226 4.706 4.480 -0.001 0.000 0.279 204 M C -0.753 175.539 176.300 -0.013 0.000 1.253 204 M CA -0.802 54.526 55.300 0.047 0.000 0.867 204 M CB 2.975 35.602 32.600 0.044 0.000 1.727 204 M HN -0.144 nan 8.290 nan 0.000 0.467 205 N N 0.307 118.986 118.700 -0.034 0.000 2.372 205 N HA 0.527 5.266 4.740 -0.001 0.000 0.291 205 N C 0.127 175.597 175.510 -0.066 0.000 1.024 205 N CA -0.022 53.002 53.050 -0.044 0.000 0.873 205 N CB 2.083 40.551 38.487 -0.033 0.000 1.206 205 N HN 0.803 nan 8.380 nan 0.000 0.486 206 A N 2.656 125.441 122.820 -0.059 0.000 2.019 206 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 206 A C 1.022 178.570 177.584 -0.060 0.000 1.164 206 A CA 1.322 53.322 52.037 -0.062 0.000 0.644 206 A CB -0.082 18.890 19.000 -0.046 0.000 0.805 206 A HN 0.750 nan 8.150 nan 0.000 0.449 207 D N -0.325 120.045 120.400 -0.049 0.000 2.340 207 D HA 0.023 4.662 4.640 -0.001 0.000 0.220 207 D C 0.023 176.295 176.300 -0.048 0.000 1.039 207 D CA 0.392 54.368 54.000 -0.040 0.000 0.866 207 D CB -0.222 40.562 40.800 -0.027 0.000 0.913 207 D HN 0.225 nan 8.370 nan 0.000 0.523 208 T N 2.731 117.244 114.554 -0.069 0.000 2.867 208 T HA 0.120 4.470 4.350 -0.001 0.000 0.297 208 T C 0.284 174.929 174.700 -0.093 0.000 0.989 208 T CA -0.021 62.032 62.100 -0.077 0.000 1.159 208 T CB 0.761 69.567 68.868 -0.103 0.000 0.928 208 T HN 0.225 nan 8.240 nan 0.000 0.538 209 D N 1.490 121.854 120.400 -0.059 0.000 2.666 209 D HA 0.175 4.815 4.640 -0.001 0.000 0.252 209 D C 1.023 177.296 176.300 -0.045 0.000 1.143 209 D CA -0.954 53.016 54.000 -0.050 0.000 1.096 209 D CB 0.044 40.841 40.800 -0.004 0.000 1.260 209 D HN 0.316 nan 8.370 nan 0.000 0.633 210 Y N -0.035 120.182 120.300 -0.139 0.000 2.145 210 Y HA -0.191 4.358 4.550 -0.001 0.000 0.286 210 Y C 2.676 178.563 175.900 -0.022 0.000 1.145 210 Y CA 2.595 60.621 58.100 -0.122 0.000 1.148 210 Y CB -0.397 37.991 38.460 -0.119 0.000 0.981 210 Y HN 0.366 nan 8.280 nan 0.000 0.507 211 S N -0.169 115.670 115.700 0.232 0.000 2.355 211 S HA -0.172 4.298 4.470 -0.001 0.000 0.222 211 S C 2.069 176.709 174.600 0.066 0.000 1.031 211 S CA 1.619 59.920 58.200 0.169 0.000 0.993 211 S CB -0.640 62.639 63.200 0.131 0.000 0.859 211 S HN 0.500 nan 8.310 nan 0.000 0.453 212 I N 1.608 122.199 120.570 0.035 0.000 2.163 212 I HA -0.196 3.973 4.170 -0.001 0.000 0.243 212 I C 2.813 178.936 176.117 0.010 0.000 1.085 212 I CA 1.275 62.586 61.300 0.017 0.000 1.347 212 I CB -0.556 37.446 38.000 0.003 0.000 1.044 212 I HN 0.394 nan 8.210 nan 0.000 0.408 213 A N 0.147 122.953 122.820 -0.023 0.000 1.898 213 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 213 A C 2.321 179.908 177.584 0.006 0.000 1.181 213 A CA 1.858 53.888 52.037 -0.012 0.000 0.620 213 A CB -0.621 18.346 19.000 -0.054 0.000 0.819 213 A HN 0.512 nan 8.150 nan 0.000 0.442 214 E N -0.095 120.066 120.200 -0.065 0.000 2.106 214 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 214 E C 2.088 178.734 176.600 0.075 0.000 0.984 214 E CA 0.980 57.372 56.400 -0.012 0.000 0.806 214 E CB -0.243 29.435 29.700 -0.037 0.000 0.750 214 E HN 0.525 nan 8.360 nan 0.000 0.458 215 A N 1.319 124.175 122.820 0.060 0.000 1.873 215 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 215 A C 2.427 180.041 177.584 0.050 0.000 1.186 215 A CA 1.741 53.811 52.037 0.055 0.000 0.616 215 A CB -0.855 18.172 19.000 0.044 0.000 0.823 215 A HN 0.417 nan 8.150 nan 0.000 0.442 216 A N -1.054 121.803 122.820 0.061 0.000 1.865 216 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 216 A C 2.099 179.723 177.584 0.067 0.000 1.191 216 A CA 1.789 53.862 52.037 0.060 0.000 0.623 216 A CB -0.819 18.227 19.000 0.076 0.000 0.826 216 A HN 0.659 nan 8.150 nan 0.000 0.444 217 F N 1.269 121.217 119.950 -0.004 0.000 2.102 217 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 217 F C 2.041 177.829 175.800 -0.022 0.000 1.105 217 F CA 2.084 60.079 58.000 -0.008 0.000 1.239 217 F CB -0.498 38.492 39.000 -0.016 0.000 0.991 217 F HN 0.313 nan 8.300 nan 0.000 0.474 218 N N -0.155 118.574 118.700 0.049 0.000 2.443 218 N HA -0.142 4.597 4.740 -0.001 0.000 0.184 218 N C 1.017 176.468 175.510 -0.099 0.000 1.037 218 N CA 0.672 53.701 53.050 -0.035 0.000 0.896 218 N CB -0.122 38.395 38.487 0.051 0.000 0.959 218 N HN 0.365 nan 8.380 nan 0.000 0.442 219 K N 0.030 120.377 120.400 -0.089 0.000 2.372 219 K HA 0.115 4.435 4.320 -0.001 0.000 0.200 219 K C 0.709 177.240 176.600 -0.114 0.000 1.022 219 K CA 0.007 56.248 56.287 -0.076 0.000 1.125 219 K CB 0.891 33.371 32.500 -0.033 0.000 0.855 219 K HN 0.128 nan 8.250 nan 0.000 0.524 220 G N 2.348 111.023 108.800 -0.208 0.000 2.198 220 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 220 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 220 G C 0.421 175.246 174.900 -0.124 0.000 1.025 220 G CA 0.613 45.580 45.100 -0.221 0.000 0.769 220 G HN 0.491 nan 8.290 nan 0.000 0.507 221 E N -1.086 119.066 120.200 -0.080 0.000 2.250 221 E HA 0.119 4.469 4.350 -0.001 0.000 0.192 221 E C 1.162 177.765 176.600 0.005 0.000 0.986 221 E CA 0.939 57.324 56.400 -0.025 0.000 0.849 221 E CB 0.435 30.133 29.700 -0.004 0.000 0.797 221 E HN 0.353 nan 8.360 nan 0.000 0.482 222 T N -1.171 113.396 114.554 0.021 0.000 2.887 222 T HA 0.481 4.830 4.350 -0.001 0.000 0.288 222 T C 0.376 175.147 174.700 0.120 0.000 1.021 222 T CA -0.238 61.920 62.100 0.096 0.000 1.000 222 T CB 1.716 70.683 68.868 0.164 0.000 1.034 222 T HN -0.003 nan 8.240 nan 0.000 0.467 223 A N 4.254 127.165 122.820 0.151 0.000 2.067 223 A HA 0.413 4.732 4.320 -0.001 0.000 0.217 223 A C 0.781 178.607 177.584 0.404 0.000 1.156 223 A CA 0.763 52.915 52.037 0.191 0.000 0.683 223 A CB -0.229 18.851 19.000 0.134 0.000 0.808 223 A HN 0.756 nan 8.150 nan 0.000 0.455 224 M N -2.445 117.387 119.600 0.386 0.000 2.569 224 M HA 0.484 4.963 4.480 -0.001 0.000 0.279 224 M C -0.628 175.756 176.300 0.141 0.000 1.253 224 M CA -0.298 55.169 55.300 0.277 0.000 0.867 224 M CB 2.440 35.107 32.600 0.111 0.000 1.727 224 M HN 0.047 nan 8.290 nan 0.000 0.467 225 T N 0.627 115.090 114.554 -0.151 0.000 2.762 225 T HA 0.794 5.143 4.350 -0.001 0.000 0.301 225 T C -2.068 172.538 174.700 -0.155 0.000 1.299 225 T CA -0.546 61.485 62.100 -0.114 0.000 1.005 225 T CB 1.545 70.255 68.868 -0.263 0.000 1.377 225 T HN 0.594 nan 8.240 nan 0.000 0.504 226 I N 3.341 123.892 120.570 -0.031 0.000 2.447 226 I HA 0.560 4.729 4.170 -0.001 0.000 0.287 226 I C -0.321 175.865 176.117 0.116 0.000 1.023 226 I CA -0.722 60.544 61.300 -0.056 0.000 1.083 226 I CB 1.786 39.657 38.000 -0.215 0.000 1.245 226 I HN 0.516 nan 8.210 nan 0.000 0.434 227 N N 3.048 121.738 118.700 -0.016 0.000 3.179 227 N HA 0.544 5.283 4.740 -0.001 0.000 0.250 227 N C -0.968 174.307 175.510 -0.392 0.000 1.507 227 N CA -0.337 52.702 53.050 -0.019 0.000 0.883 227 N CB 2.295 40.762 38.487 -0.033 0.000 1.435 227 N HN 0.632 nan 8.380 nan 0.000 0.532 228 G N -0.081 108.057 108.800 -1.102 0.000 2.601 228 G HA2 0.476 4.436 3.960 -0.001 0.000 0.317 228 G HA3 0.476 4.436 3.960 -0.001 0.000 0.317 228 G C -1.947 171.873 174.900 -1.800 0.000 1.246 228 G CA -1.146 42.883 45.100 -1.784 0.000 1.012 228 G HN 0.368 nan 8.290 nan 0.000 0.494 229 P HA -0.106 nan 4.420 nan 0.000 0.218 229 P C 1.241 177.757 177.300 -1.306 0.000 1.146 229 P CA 1.436 63.247 63.100 -2.148 0.000 0.813 229 P CB 0.019 30.909 31.700 -1.350 0.000 0.778 230 W N -0.815 120.185 121.300 -0.499 0.000 2.525 230 W HA 0.191 4.851 4.660 -0.001 0.000 0.259 230 W C 1.653 178.111 176.519 -0.103 0.000 1.253 230 W CA 0.776 57.984 57.345 -0.227 0.000 1.262 230 W CB -1.609 27.779 29.460 -0.120 0.000 1.122 230 W HN -0.140 nan 8.180 nan 0.000 0.607 231 A N -0.387 122.177 122.820 -0.426 0.000 2.195 231 A HA 0.131 4.451 4.320 -0.001 0.000 0.210 231 A C 1.496 179.110 177.584 0.050 0.000 1.165 231 A CA 0.386 52.392 52.037 -0.051 0.000 0.806 231 A CB -1.036 17.911 19.000 -0.088 0.000 0.847 231 A HN 0.333 nan 8.150 nan 0.000 0.482 232 W N 1.611 122.835 121.300 -0.128 0.000 2.335 232 W HA -0.219 4.441 4.660 -0.001 0.000 0.311 232 W C 2.761 179.246 176.519 -0.057 0.000 1.213 232 W CA 1.380 58.657 57.345 -0.114 0.000 1.274 232 W CB -1.593 27.879 29.460 0.021 0.000 1.148 232 W HN 0.542 nan 8.180 nan 0.000 0.498 233 S N 0.098 115.939 115.700 0.237 0.000 2.383 233 S HA -0.258 4.211 4.470 -0.001 0.000 0.229 233 S C 1.580 176.247 174.600 0.111 0.000 1.030 233 S CA 1.630 59.929 58.200 0.165 0.000 1.002 233 S CB -1.257 62.026 63.200 0.139 0.000 0.829 233 S HN 0.452 nan 8.310 nan 0.000 0.467 234 N N 1.193 119.954 118.700 0.102 0.000 2.166 234 N HA 0.052 4.791 4.740 -0.001 0.000 0.186 234 N C 1.719 177.252 175.510 0.038 0.000 1.019 234 N CA 1.486 54.585 53.050 0.081 0.000 0.856 234 N CB -0.314 38.239 38.487 0.110 0.000 0.993 234 N HN 0.472 nan 8.380 nan 0.000 0.426 235 I N 1.011 121.567 120.570 -0.024 0.000 2.353 235 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 235 I C 1.465 177.542 176.117 -0.067 0.000 1.119 235 I CA 0.856 62.072 61.300 -0.141 0.000 1.417 235 I CB -0.296 37.370 38.000 -0.556 0.000 1.078 235 I HN 0.064 nan 8.210 nan 0.000 0.421 236 D N 0.994 121.410 120.400 0.026 0.000 2.123 236 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 236 D C 2.310 178.659 176.300 0.081 0.000 0.992 236 D CA 2.286 56.363 54.000 0.130 0.000 0.833 236 D CB -0.404 40.489 40.800 0.155 0.000 0.954 236 D HN 0.415 nan 8.370 nan 0.000 0.455 237 T N -0.831 113.759 114.554 0.060 0.000 2.915 237 T HA -0.117 4.232 4.350 -0.001 0.000 0.269 237 T C 1.996 176.715 174.700 0.032 0.000 1.071 237 T CA 1.586 63.714 62.100 0.047 0.000 1.132 237 T CB -0.333 68.564 68.868 0.047 0.000 0.878 237 T HN 0.108 nan 8.240 nan 0.000 0.479 238 S N 0.948 116.662 115.700 0.023 0.000 2.515 238 S HA 0.107 4.577 4.470 -0.001 0.000 0.231 238 S C 1.365 175.966 174.600 0.000 0.000 0.987 238 S CA 1.020 59.223 58.200 0.005 0.000 0.936 238 S CB -0.510 62.683 63.200 -0.012 0.000 0.766 238 S HN 0.584 nan 8.310 nan 0.000 0.528 239 K N -0.341 120.073 120.400 0.023 0.000 3.547 239 K HA -0.149 4.170 4.320 -0.001 0.000 0.309 239 K C -0.360 176.251 176.600 0.020 0.000 1.324 239 K CA 0.899 57.202 56.287 0.026 0.000 0.988 239 K CB -2.490 30.014 32.500 0.007 0.000 1.261 239 K HN 0.369 nan 8.250 nan 0.000 0.444 240 V N 2.105 122.021 119.914 0.002 0.000 2.617 240 V HA -0.047 4.073 4.120 -0.001 0.000 0.304 240 V C 0.859 176.998 176.094 0.075 0.000 1.040 240 V CA 0.557 62.837 62.300 -0.033 0.000 1.149 240 V CB 0.715 32.444 31.823 -0.155 0.000 0.914 240 V HN 0.407 nan 8.190 nan 0.000 0.487 241 N N 5.219 123.922 118.700 0.006 0.000 2.508 241 N HA 0.141 4.880 4.740 -0.001 0.000 0.253 241 N C -0.727 174.769 175.510 -0.023 0.000 1.145 241 N CA -0.235 52.804 53.050 -0.018 0.000 0.973 241 N CB -0.190 38.260 38.487 -0.062 0.000 1.305 241 N HN 0.583 nan 8.380 nan 0.000 0.506 242 Y N 0.557 120.766 120.300 -0.152 0.000 2.534 242 Y HA 0.901 5.451 4.550 -0.001 0.000 0.329 242 Y C 0.367 176.031 175.900 -0.394 0.000 1.154 242 Y CA -1.513 56.465 58.100 -0.202 0.000 1.192 242 Y CB 0.759 39.240 38.460 0.034 0.000 1.275 242 Y HN 0.228 nan 8.280 nan 0.000 0.491 243 G N 0.200 108.580 108.800 -0.700 0.000 2.605 243 G HA2 0.612 4.572 3.960 -0.001 0.000 0.296 243 G HA3 0.612 4.572 3.960 -0.001 0.000 0.296 243 G C -2.197 172.525 174.900 -0.297 0.000 1.304 243 G CA -1.149 43.506 45.100 -0.742 0.000 0.941 243 G HN 0.695 nan 8.290 nan 0.000 0.475 244 V N 0.119 119.965 119.914 -0.112 0.000 2.531 244 V HA 0.786 4.905 4.120 -0.001 0.000 0.301 244 V C 0.083 176.216 176.094 0.065 0.000 1.034 244 V CA -0.432 61.868 62.300 0.001 0.000 0.865 244 V CB 1.475 33.201 31.823 -0.161 0.000 0.995 244 V HN 0.992 nan 8.190 nan 0.000 0.424 245 T N 2.475 117.075 114.554 0.075 0.000 2.696 245 T HA 0.526 4.875 4.350 -0.001 0.000 0.291 245 T C -0.887 173.778 174.700 -0.058 0.000 1.095 245 T CA -0.294 61.801 62.100 -0.008 0.000 1.026 245 T CB 1.966 70.793 68.868 -0.068 0.000 1.390 245 T HN 0.557 nan 8.240 nan 0.000 0.513 246 V N 2.977 122.838 119.914 -0.088 0.000 2.763 246 V HA 0.349 4.469 4.120 -0.001 0.000 0.306 246 V C 0.270 176.285 176.094 -0.131 0.000 1.059 246 V CA 0.010 62.252 62.300 -0.097 0.000 1.138 246 V CB -0.098 31.667 31.823 -0.098 0.000 0.940 246 V HN 0.718 nan 8.190 nan 0.000 0.489 247 L N 7.699 128.850 121.223 -0.120 0.000 2.482 247 L HA 0.271 4.610 4.340 -0.001 0.000 0.273 247 L C -1.965 174.788 176.870 -0.194 0.000 1.228 247 L CA -1.313 53.431 54.840 -0.159 0.000 0.827 247 L CB 0.062 42.073 42.059 -0.079 0.000 1.099 247 L HN 0.554 nan 8.230 nan 0.000 0.494 248 P HA 0.088 nan 4.420 nan 0.000 0.272 248 P C -0.666 176.581 177.300 -0.088 0.000 1.223 248 P CA -0.427 62.436 63.100 -0.394 0.000 0.784 248 P CB 0.577 31.728 31.700 -0.914 0.000 0.923 249 T N -1.103 113.453 114.554 0.004 0.000 2.902 249 T HA 0.586 4.936 4.350 -0.001 0.000 0.280 249 T C -0.845 174.041 174.700 0.310 0.000 0.992 249 T CA -0.423 61.753 62.100 0.126 0.000 1.015 249 T CB 0.365 69.243 68.868 0.016 0.000 1.044 249 T HN 0.193 nan 8.240 nan 0.000 0.520 250 F N 1.314 121.290 119.950 0.044 0.000 2.539 250 F HA 0.503 5.029 4.527 -0.001 0.000 0.318 250 F C 0.350 176.080 175.800 -0.118 0.000 1.135 250 F CA -1.447 56.496 58.000 -0.094 0.000 0.915 250 F CB 1.235 40.080 39.000 -0.258 0.000 1.176 250 F HN 0.906 nan 8.300 nan 0.000 0.440 251 K N 4.446 124.417 120.400 -0.715 0.000 3.071 251 K HA -0.185 4.135 4.320 -0.001 0.000 0.265 251 K C 0.890 177.322 176.600 -0.281 0.000 1.060 251 K CA 0.847 56.782 56.287 -0.585 0.000 0.767 251 K CB -1.660 30.366 32.500 -0.791 0.000 1.241 251 K HN 1.460 nan 8.250 nan 0.000 0.486 252 G N -0.238 108.456 108.800 -0.177 0.000 2.168 252 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.263 252 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.263 252 G C -0.123 174.729 174.900 -0.079 0.000 0.977 252 G CA 0.985 46.022 45.100 -0.106 0.000 0.659 252 G HN 0.468 nan 8.290 nan 0.000 0.533 253 Q N 0.582 120.338 119.800 -0.072 0.000 2.345 253 Q HA 0.536 4.875 4.340 -0.001 0.000 0.268 253 Q C -2.440 173.561 176.000 0.001 0.000 1.054 253 Q CA -2.210 53.568 55.803 -0.041 0.000 0.835 253 Q CB 2.700 31.410 28.738 -0.048 0.000 1.339 253 Q HN 0.219 nan 8.270 nan 0.000 0.447 254 P HA -0.021 nan 4.420 nan 0.000 0.271 254 P C -0.700 176.608 177.300 0.014 0.000 1.216 254 P CA 0.033 63.131 63.100 -0.003 0.000 0.771 254 P CB 0.909 32.587 31.700 -0.036 0.000 0.864 255 S N 3.044 118.780 115.700 0.061 0.000 2.558 255 S HA 0.011 4.480 4.470 -0.001 0.000 0.288 255 S C 0.475 175.055 174.600 -0.033 0.000 1.318 255 S CA 0.090 58.318 58.200 0.047 0.000 1.056 255 S CB -0.119 63.181 63.200 0.167 0.000 0.853 255 S HN 0.336 nan 8.310 nan 0.000 0.505 256 K N 3.483 123.827 120.400 -0.093 0.000 2.484 256 K HA 0.294 4.613 4.320 -0.001 0.000 0.226 256 K C -2.596 173.933 176.600 -0.119 0.000 1.031 256 K CA -1.679 54.547 56.287 -0.101 0.000 1.026 256 K CB 1.170 33.608 32.500 -0.103 0.000 1.412 256 K HN 0.404 nan 8.250 nan 0.000 0.492 257 P HA 0.106 nan 4.420 nan 0.000 0.276 257 P C -0.537 176.751 177.300 -0.020 0.000 1.244 257 P CA -0.413 62.661 63.100 -0.044 0.000 0.801 257 P CB 0.616 32.308 31.700 -0.013 0.000 1.006 258 F N 0.074 120.110 119.950 0.143 0.000 2.459 258 F HA 0.159 4.686 4.527 -0.001 0.000 0.346 258 F C 0.786 176.622 175.800 0.060 0.000 1.128 258 F CA 0.070 58.127 58.000 0.095 0.000 1.268 258 F CB 0.430 39.456 39.000 0.043 0.000 1.161 258 F HN -0.029 nan 8.300 nan 0.000 0.583 259 V N 1.926 122.015 119.914 0.293 0.000 2.459 259 V HA 0.665 4.784 4.120 -0.001 0.000 0.295 259 V C 0.263 176.449 176.094 0.153 0.000 1.029 259 V CA -0.866 61.540 62.300 0.177 0.000 0.874 259 V CB 1.382 33.306 31.823 0.168 0.000 0.985 259 V HN 0.880 nan 8.190 nan 0.000 0.438 260 G N 2.976 111.832 108.800 0.093 0.000 2.372 260 G HA2 0.595 4.554 3.960 -0.001 0.000 0.323 260 G HA3 0.595 4.554 3.960 -0.001 0.000 0.323 260 G C -1.094 173.819 174.900 0.021 0.000 1.152 260 G CA -0.430 44.713 45.100 0.071 0.000 0.906 260 G HN 0.552 nan 8.290 nan 0.000 0.460 261 V N 3.962 123.926 119.914 0.082 0.000 2.349 261 V HA 0.200 4.319 4.120 -0.001 0.000 0.284 261 V C -0.033 176.074 176.094 0.021 0.000 1.014 261 V CA -0.831 61.442 62.300 -0.046 0.000 0.826 261 V CB 1.213 32.877 31.823 -0.264 0.000 1.009 261 V HN 0.733 nan 8.190 nan 0.000 0.431 262 L N 5.765 127.004 121.223 0.027 0.000 2.534 262 L HA 0.332 4.671 4.340 -0.001 0.000 0.271 262 L C 0.365 177.257 176.870 0.037 0.000 1.178 262 L CA 1.259 56.137 54.840 0.063 0.000 0.907 262 L CB 0.356 42.483 42.059 0.113 0.000 1.164 262 L HN 0.723 nan 8.230 nan 0.000 0.482 263 S N 3.515 119.198 115.700 -0.029 0.000 2.599 263 S HA 0.894 5.364 4.470 -0.001 0.000 0.294 263 S C -0.650 173.991 174.600 0.068 0.000 1.094 263 S CA -0.399 57.807 58.200 0.010 0.000 0.931 263 S CB 1.830 65.023 63.200 -0.012 0.000 1.093 263 S HN 0.900 nan 8.310 nan 0.000 0.488 264 A N 1.266 124.090 122.820 0.005 0.000 2.285 264 A HA 0.763 5.083 4.320 -0.001 0.000 0.310 264 A C 0.241 177.867 177.584 0.071 0.000 1.266 264 A CA -0.582 51.265 52.037 -0.317 0.000 0.832 264 A CB 0.249 18.778 19.000 -0.785 0.000 1.163 264 A HN 0.902 nan 8.150 nan 0.000 0.499 265 G N 1.098 109.915 108.800 0.027 0.000 2.441 265 G HA2 0.600 4.559 3.960 -0.001 0.000 0.334 265 G HA3 0.600 4.559 3.960 -0.001 0.000 0.334 265 G C -0.600 174.225 174.900 -0.126 0.000 1.161 265 G CA -0.652 44.359 45.100 -0.147 0.000 0.935 265 G HN 0.669 nan 8.290 nan 0.000 0.488 266 I N 1.525 122.053 120.570 -0.070 0.000 2.354 266 I HA 0.140 4.310 4.170 -0.001 0.000 0.292 266 I C -0.015 176.086 176.117 -0.027 0.000 0.989 266 I CA -0.964 60.322 61.300 -0.025 0.000 1.188 266 I CB 1.645 39.666 38.000 0.034 0.000 1.342 266 I HN 0.348 nan 8.210 nan 0.000 0.457 267 N N 4.529 123.232 118.700 0.005 0.000 2.411 267 N HA -0.004 4.736 4.740 -0.001 0.000 0.261 267 N C 0.894 176.395 175.510 -0.015 0.000 1.248 267 N CA 0.340 53.422 53.050 0.054 0.000 0.885 267 N CB 1.479 39.979 38.487 0.021 0.000 1.062 267 N HN 0.805 nan 8.380 nan 0.000 0.471 268 A N 3.940 126.742 122.820 -0.029 0.000 2.024 268 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 268 A C 1.714 179.263 177.584 -0.058 0.000 1.164 268 A CA 1.794 53.805 52.037 -0.043 0.000 0.643 268 A CB -0.343 18.627 19.000 -0.049 0.000 0.806 268 A HN 0.745 nan 8.150 nan 0.000 0.451 269 A N -0.695 122.073 122.820 -0.086 0.000 2.307 269 A HA 0.410 4.729 4.320 -0.001 0.000 0.218 269 A C 1.158 178.695 177.584 -0.079 0.000 1.228 269 A CA 0.594 52.576 52.037 -0.092 0.000 0.857 269 A CB -0.448 18.474 19.000 -0.130 0.000 0.897 269 A HN 0.419 nan 8.150 nan 0.000 0.495 270 S N 1.331 116.993 115.700 -0.064 0.000 2.531 270 S HA 0.319 4.788 4.470 -0.001 0.000 0.279 270 S C -1.439 173.138 174.600 -0.038 0.000 1.305 270 S CA -0.993 57.173 58.200 -0.055 0.000 1.058 270 S CB 0.810 63.983 63.200 -0.045 0.000 0.899 270 S HN 0.311 nan 8.310 nan 0.000 0.493 271 P HA 0.195 nan 4.420 nan 0.000 0.262 271 P C -0.460 176.833 177.300 -0.012 0.000 1.304 271 P CA 0.040 63.125 63.100 -0.024 0.000 0.859 271 P CB 0.020 31.703 31.700 -0.027 0.000 1.310 272 N N 0.417 119.109 118.700 -0.012 0.000 2.480 272 N HA 0.126 4.865 4.740 -0.001 0.000 0.281 272 N C 0.954 176.471 175.510 0.011 0.000 1.381 272 N CA -0.265 52.787 53.050 0.003 0.000 0.903 272 N CB 0.615 39.099 38.487 -0.004 0.000 1.274 272 N HN 0.160 nan 8.380 nan 0.000 0.505 273 K N 0.951 121.358 120.400 0.012 0.000 2.103 273 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 273 K C 1.118 177.743 176.600 0.042 0.000 1.048 273 K CA 1.381 57.683 56.287 0.025 0.000 0.930 273 K CB 0.276 32.788 32.500 0.020 0.000 0.716 273 K HN 0.137 nan 8.250 nan 0.000 0.444 274 E N 1.008 121.235 120.200 0.043 0.000 2.047 274 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 274 E C 1.950 178.601 176.600 0.085 0.000 0.987 274 E CA 0.932 57.367 56.400 0.058 0.000 0.799 274 E CB -0.144 29.587 29.700 0.051 0.000 0.752 274 E HN 0.174 nan 8.360 nan 0.000 0.449 275 L N 0.200 121.481 121.223 0.097 0.000 2.093 275 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 275 L C 2.379 179.304 176.870 0.092 0.000 1.085 275 L CA 0.935 55.876 54.840 0.169 0.000 0.755 275 L CB -0.461 41.709 42.059 0.184 0.000 0.904 275 L HN 0.164 nan 8.230 nan 0.000 0.435 276 A N 0.248 123.088 122.820 0.033 0.000 1.902 276 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 276 A C 2.408 180.011 177.584 0.033 0.000 1.181 276 A CA 2.003 54.042 52.037 0.004 0.000 0.623 276 A CB -0.431 18.576 19.000 0.011 0.000 0.818 276 A HN 0.347 nan 8.150 nan 0.000 0.443 277 K N -0.152 120.276 120.400 0.047 0.000 2.057 277 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 277 K C 2.057 178.629 176.600 -0.047 0.000 1.050 277 K CA 1.683 57.978 56.287 0.013 0.000 0.935 277 K CB -0.200 32.341 32.500 0.067 0.000 0.715 277 K HN 0.614 nan 8.250 nan 0.000 0.439 278 E N -0.246 119.989 120.200 0.058 0.000 2.077 278 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 278 E C 1.875 178.564 176.600 0.149 0.000 0.989 278 E CA 1.199 57.687 56.400 0.147 0.000 0.800 278 E CB -0.255 29.618 29.700 0.288 0.000 0.746 278 E HN 0.376 nan 8.360 nan 0.000 0.452 279 F N 1.233 121.050 119.950 -0.222 0.000 2.069 279 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 279 F C 1.890 177.582 175.800 -0.178 0.000 1.113 279 F CA 1.620 59.312 58.000 -0.513 0.000 1.214 279 F CB -0.291 38.160 39.000 -0.913 0.000 0.978 279 F HN 0.007 nan 8.300 nan 0.000 0.474 280 L N -0.064 121.026 121.223 -0.222 0.000 2.017 280 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 280 L C 2.451 179.068 176.870 -0.421 0.000 1.073 280 L CA 1.787 56.400 54.840 -0.379 0.000 0.745 280 L CB -0.790 40.967 42.059 -0.504 0.000 0.894 280 L HN 0.200 nan 8.230 nan 0.000 0.432 281 E N -0.071 119.849 120.200 -0.466 0.000 2.051 281 E HA -0.123 4.227 4.350 -0.001 0.000 0.189 281 E C 1.561 178.134 176.600 -0.045 0.000 0.979 281 E CA 0.977 57.120 56.400 -0.427 0.000 0.803 281 E CB 0.031 29.308 29.700 -0.704 0.000 0.761 281 E HN 0.460 nan 8.360 nan 0.000 0.451 282 N N -0.915 117.786 118.700 0.001 0.000 2.325 282 N HA 0.011 4.750 4.740 -0.001 0.000 0.182 282 N C 0.585 176.016 175.510 -0.130 0.000 1.088 282 N CA 0.642 53.709 53.050 0.029 0.000 0.879 282 N CB 0.338 38.902 38.487 0.129 0.000 0.983 282 N HN 0.196 nan 8.380 nan 0.000 0.471 283 Y N -0.664 119.522 120.300 -0.189 0.000 2.769 283 Y HA 0.262 4.811 4.550 -0.001 0.000 0.266 283 Y C 1.717 177.408 175.900 -0.349 0.000 1.091 283 Y CA -0.288 57.662 58.100 -0.250 0.000 1.272 283 Y CB -0.299 37.985 38.460 -0.294 0.000 1.469 283 Y HN -0.131 nan 8.280 nan 0.000 0.475 284 L N 0.144 121.132 121.223 -0.391 0.000 2.049 284 L HA 0.082 4.422 4.340 -0.001 0.000 0.203 284 L C 0.818 177.624 176.870 -0.105 0.000 1.074 284 L CA 1.681 56.354 54.840 -0.278 0.000 0.749 284 L CB -0.527 41.355 42.059 -0.296 0.000 0.907 284 L HN 0.103 nan 8.230 nan 0.000 0.439 285 L N 1.325 122.516 121.223 -0.054 0.000 2.511 285 L HA 0.150 4.490 4.340 -0.001 0.000 0.239 285 L C -0.111 176.768 176.870 0.015 0.000 1.400 285 L CA -0.070 54.794 54.840 0.039 0.000 1.226 285 L CB -1.348 40.830 42.059 0.198 0.000 1.475 285 L HN 0.422 nan 8.230 nan 0.000 0.428 286 T N -6.179 108.338 114.554 -0.062 0.000 2.865 286 T HA 0.294 4.643 4.350 -0.001 0.000 0.294 286 T C 0.561 175.157 174.700 -0.173 0.000 1.119 286 T CA -0.886 61.158 62.100 -0.092 0.000 1.007 286 T CB 1.973 70.771 68.868 -0.117 0.000 1.225 286 T HN -0.039 nan 8.240 nan 0.000 0.515 287 D N 0.686 120.979 120.400 -0.178 0.000 2.097 287 D HA -0.068 4.571 4.640 -0.001 0.000 0.195 287 D C 1.795 177.810 176.300 -0.475 0.000 0.989 287 D CA 1.590 55.387 54.000 -0.339 0.000 0.827 287 D CB -0.098 40.633 40.800 -0.115 0.000 0.966 287 D HN 0.752 nan 8.370 nan 0.000 0.456 288 E N 0.427 120.476 120.200 -0.251 0.000 2.106 288 E HA -0.027 4.322 4.350 -0.001 0.000 0.192 288 E C 2.181 178.669 176.600 -0.187 0.000 0.984 288 E CA 1.113 57.398 56.400 -0.191 0.000 0.806 288 E CB -0.745 28.890 29.700 -0.108 0.000 0.750 288 E HN 0.296 nan 8.360 nan 0.000 0.458 289 G N 1.236 109.931 108.800 -0.175 0.000 2.453 289 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.215 289 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.215 289 G C 1.533 176.351 174.900 -0.137 0.000 1.201 289 G CA 0.779 45.805 45.100 -0.124 0.000 0.784 289 G HN 0.169 nan 8.290 nan 0.000 0.545 290 L N 0.413 121.507 121.223 -0.216 0.000 2.131 290 L HA -0.039 4.300 4.340 -0.001 0.000 0.210 290 L C 2.737 179.490 176.870 -0.195 0.000 1.092 290 L CA 1.375 56.116 54.840 -0.165 0.000 0.759 290 L CB -0.376 41.611 42.059 -0.120 0.000 0.903 290 L HN 0.420 nan 8.230 nan 0.000 0.435 291 E N 0.742 120.667 120.200 -0.458 0.000 2.077 291 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 291 E C 2.247 178.829 176.600 -0.030 0.000 0.989 291 E CA 1.200 57.481 56.400 -0.198 0.000 0.800 291 E CB 0.036 29.600 29.700 -0.227 0.000 0.746 291 E HN 0.441 nan 8.360 nan 0.000 0.452 292 A N 0.597 123.382 122.820 -0.059 0.000 1.902 292 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 292 A C 2.405 179.988 177.584 -0.002 0.000 1.181 292 A CA 1.570 53.598 52.037 -0.016 0.000 0.623 292 A CB -0.686 18.307 19.000 -0.011 0.000 0.818 292 A HN 0.231 nan 8.150 nan 0.000 0.443 293 V N 0.593 120.509 119.914 0.003 0.000 2.307 293 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 293 V C 2.401 178.520 176.094 0.042 0.000 1.045 293 V CA 2.307 64.616 62.300 0.016 0.000 1.024 293 V CB -1.139 30.703 31.823 0.031 0.000 0.651 293 V HN 0.737 nan 8.190 nan 0.000 0.449 294 N N 0.269 119.022 118.700 0.088 0.000 2.166 294 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 294 N C 1.773 177.341 175.510 0.096 0.000 1.019 294 N CA 1.408 54.535 53.050 0.127 0.000 0.856 294 N CB -0.155 38.475 38.487 0.238 0.000 0.993 294 N HN 0.428 nan 8.380 nan 0.000 0.426 295 K N -0.532 119.914 120.400 0.078 0.000 2.217 295 K HA -0.105 4.214 4.320 -0.001 0.000 0.202 295 K C 1.121 177.738 176.600 0.029 0.000 1.051 295 K CA 1.090 57.411 56.287 0.057 0.000 0.952 295 K CB -0.036 32.492 32.500 0.047 0.000 0.736 295 K HN 0.279 nan 8.250 nan 0.000 0.453 296 D N 0.465 120.869 120.400 0.007 0.000 2.103 296 D HA -0.051 4.588 4.640 -0.001 0.000 0.199 296 D C -0.153 176.143 176.300 -0.007 0.000 0.978 296 D CA 1.223 55.206 54.000 -0.029 0.000 0.829 296 D CB 0.472 41.224 40.800 -0.079 0.000 0.981 296 D HN -0.197 nan 8.370 nan 0.000 0.464 297 K N 0.407 120.817 120.400 0.017 0.000 2.616 297 K HA 0.255 4.574 4.320 -0.001 0.000 0.255 297 K C -2.699 173.934 176.600 0.056 0.000 0.995 297 K CA -1.856 54.452 56.287 0.036 0.000 0.860 297 K CB 2.029 34.546 32.500 0.027 0.000 1.264 297 K HN 0.010 nan 8.250 nan 0.000 0.451 298 P HA -0.030 nan 4.420 nan 0.000 0.259 298 P C 0.474 177.814 177.300 0.068 0.000 1.163 298 P CA 0.160 63.313 63.100 0.089 0.000 0.760 298 P CB 0.686 32.454 31.700 0.113 0.000 0.762 299 L N 2.177 123.451 121.223 0.085 0.000 2.446 299 L HA 0.118 4.458 4.340 -0.001 0.000 0.219 299 L C 1.764 178.664 176.870 0.049 0.000 1.116 299 L CA 1.164 56.050 54.840 0.076 0.000 0.844 299 L CB -0.619 41.508 42.059 0.112 0.000 0.970 299 L HN 0.768 nan 8.230 nan 0.000 0.457 300 G N 0.064 108.891 108.800 0.045 0.000 2.520 300 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.248 300 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.248 300 G C -0.059 174.884 174.900 0.071 0.000 1.161 300 G CA -0.227 44.886 45.100 0.021 0.000 0.946 300 G HN 0.472 nan 8.290 nan 0.000 0.565 301 A N -0.327 122.529 122.820 0.061 0.000 2.279 301 A HA 0.909 5.228 4.320 -0.001 0.000 0.303 301 A C 0.568 178.201 177.584 0.082 0.000 1.108 301 A CA 0.557 52.635 52.037 0.067 0.000 0.830 301 A CB 1.130 20.165 19.000 0.058 0.000 1.106 301 A HN 2.328 nan 8.150 nan 0.000 0.493 302 V N -2.292 117.687 119.914 0.109 0.000 2.960 302 V HA 0.791 4.910 4.120 -0.001 0.000 0.315 302 V C 0.813 177.004 176.094 0.162 0.000 1.087 302 V CA -0.080 62.298 62.300 0.130 0.000 0.982 302 V CB 1.153 33.087 31.823 0.186 0.000 1.039 302 V HN 1.397 nan 8.190 nan 0.000 0.437 303 A N 1.964 124.829 122.820 0.075 0.000 2.067 303 A HA 0.242 4.562 4.320 -0.001 0.000 0.217 303 A C 1.064 178.627 177.584 -0.036 0.000 1.156 303 A CA 0.668 52.717 52.037 0.020 0.000 0.683 303 A CB -0.433 18.446 19.000 -0.201 0.000 0.808 303 A HN 1.014 nan 8.150 nan 0.000 0.455 304 L N 1.002 122.214 121.223 -0.018 0.000 2.385 304 L HA 0.189 4.528 4.340 -0.001 0.000 0.281 304 L C 1.061 177.869 176.870 -0.103 0.000 1.106 304 L CA 0.113 54.900 54.840 -0.089 0.000 0.856 304 L CB 0.220 42.279 42.059 -0.001 0.000 1.186 304 L HN 0.269 nan 8.230 nan 0.000 0.453 305 K N 1.680 121.860 120.400 -0.367 0.000 2.034 305 K HA -0.240 4.080 4.320 -0.001 0.000 0.214 305 K C 2.023 178.575 176.600 -0.081 0.000 1.051 305 K CA 2.053 58.090 56.287 -0.417 0.000 0.931 305 K CB -0.315 31.882 32.500 -0.505 0.000 0.715 305 K HN 0.904 nan 8.250 nan 0.000 0.446 306 S N 0.442 116.113 115.700 -0.048 0.000 2.370 306 S HA -0.242 4.228 4.470 -0.001 0.000 0.226 306 S C 2.093 176.765 174.600 0.121 0.000 1.033 306 S CA 1.314 59.532 58.200 0.030 0.000 1.011 306 S CB -0.658 62.556 63.200 0.023 0.000 0.852 306 S HN 0.365 nan 8.310 nan 0.000 0.457 307 Y N 2.374 122.669 120.300 -0.008 0.000 2.337 307 Y HA 0.165 4.714 4.550 -0.001 0.000 0.293 307 Y C 2.438 178.370 175.900 0.054 0.000 1.123 307 Y CA 1.101 59.213 58.100 0.020 0.000 1.201 307 Y CB -0.550 37.919 38.460 0.016 0.000 1.011 307 Y HN 0.376 nan 8.280 nan 0.000 0.545 308 E N 0.774 121.006 120.200 0.054 0.000 2.110 308 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 308 E C 1.795 178.394 176.600 -0.000 0.000 0.988 308 E CA 1.926 58.350 56.400 0.040 0.000 0.804 308 E CB -0.225 29.647 29.700 0.286 0.000 0.745 308 E HN 0.580 nan 8.360 nan 0.000 0.458 309 E N -0.338 119.887 120.200 0.042 0.000 2.153 309 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 309 E C 1.811 178.392 176.600 -0.033 0.000 0.988 309 E CA 1.230 57.646 56.400 0.026 0.000 0.811 309 E CB -0.040 29.687 29.700 0.045 0.000 0.746 309 E HN 0.237 nan 8.360 nan 0.000 0.466 310 E N 0.789 120.937 120.200 -0.088 0.000 2.033 310 E HA -0.076 4.273 4.350 -0.001 0.000 0.189 310 E C 1.879 178.362 176.600 -0.195 0.000 0.979 310 E CA 0.792 57.120 56.400 -0.120 0.000 0.802 310 E CB -0.142 29.497 29.700 -0.101 0.000 0.763 310 E HN 0.170 nan 8.360 nan 0.000 0.449 311 L N 0.200 121.212 121.223 -0.352 0.000 2.131 311 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 311 L C 2.374 179.171 176.870 -0.121 0.000 1.092 311 L CA 0.991 55.669 54.840 -0.270 0.000 0.759 311 L CB -0.604 41.263 42.059 -0.320 0.000 0.903 311 L HN 0.189 nan 8.230 nan 0.000 0.435 312 A N -0.014 122.752 122.820 -0.090 0.000 2.186 312 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 312 A C 2.206 179.760 177.584 -0.051 0.000 1.159 312 A CA 1.262 53.270 52.037 -0.048 0.000 0.680 312 A CB -0.386 18.600 19.000 -0.023 0.000 0.787 312 A HN 0.364 nan 8.150 nan 0.000 0.467 313 K N 0.001 120.365 120.400 -0.059 0.000 2.209 313 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 313 K C 0.211 176.773 176.600 -0.063 0.000 1.048 313 K CA 0.774 57.029 56.287 -0.053 0.000 0.940 313 K CB -0.082 32.390 32.500 -0.047 0.000 0.729 313 K HN 0.438 nan 8.250 nan 0.000 0.451 314 D N 1.233 121.591 120.400 -0.070 0.000 2.338 314 D HA 0.018 4.657 4.640 -0.001 0.000 0.255 314 D C -1.566 174.672 176.300 -0.102 0.000 1.237 314 D CA -2.348 51.596 54.000 -0.093 0.000 0.883 314 D CB 1.308 42.060 40.800 -0.080 0.000 1.087 314 D HN -0.066 nan 8.370 nan 0.000 0.485 315 P HA -0.164 nan 4.420 nan 0.000 0.219 315 P C 1.037 178.256 177.300 -0.134 0.000 1.146 315 P CA 0.895 63.926 63.100 -0.114 0.000 0.808 315 P CB 0.418 32.047 31.700 -0.118 0.000 0.779 316 R N -0.764 119.597 120.500 -0.232 0.000 2.092 316 R HA -0.010 4.330 4.340 -0.001 0.000 0.231 316 R C 2.356 178.640 176.300 -0.027 0.000 1.119 316 R CA 0.937 56.841 56.100 -0.327 0.000 0.970 316 R CB -0.484 29.266 30.300 -0.917 0.000 0.864 316 R HN 0.203 nan 8.270 nan 0.000 0.440 317 I N 0.500 121.085 120.570 0.025 0.000 2.406 317 I HA -0.068 4.102 4.170 -0.001 0.000 0.249 317 I C 2.434 178.581 176.117 0.050 0.000 1.122 317 I CA 0.891 62.269 61.300 0.129 0.000 1.431 317 I CB -1.272 36.777 38.000 0.081 0.000 1.087 317 I HN 0.096 nan 8.210 nan 0.000 0.424 318 A N 1.182 124.000 122.820 -0.005 0.000 1.902 318 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 318 A C 2.571 180.141 177.584 -0.024 0.000 1.181 318 A CA 1.910 53.932 52.037 -0.024 0.000 0.623 318 A CB -0.685 18.291 19.000 -0.040 0.000 0.818 318 A HN 0.387 nan 8.150 nan 0.000 0.443 319 A N -1.032 121.780 122.820 -0.014 0.000 1.930 319 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 319 A C 2.291 179.880 177.584 0.008 0.000 1.175 319 A CA 2.223 54.253 52.037 -0.013 0.000 0.627 319 A CB -1.222 17.774 19.000 -0.007 0.000 0.815 319 A HN 0.428 nan 8.150 nan 0.000 0.443 320 T N -0.326 114.267 114.554 0.065 0.000 2.708 320 T HA -0.199 4.151 4.350 -0.001 0.000 0.266 320 T C 1.937 176.640 174.700 0.005 0.000 1.037 320 T CA 2.011 64.150 62.100 0.064 0.000 1.146 320 T CB -0.282 68.663 68.868 0.129 0.000 0.865 320 T HN 0.446 nan 8.240 nan 0.000 0.435 321 M N 1.384 120.978 119.600 -0.011 0.000 2.175 321 M HA 0.028 4.507 4.480 -0.001 0.000 0.264 321 M C 2.076 178.298 176.300 -0.130 0.000 1.063 321 M CA 1.504 56.765 55.300 -0.064 0.000 1.119 321 M CB -0.469 32.075 32.600 -0.094 0.000 1.377 321 M HN 0.242 nan 8.290 nan 0.000 0.415 322 E N -0.406 119.730 120.200 -0.107 0.000 2.051 322 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 322 E C 1.612 178.133 176.600 -0.132 0.000 0.991 322 E CA 1.401 57.726 56.400 -0.125 0.000 0.799 322 E CB -0.092 29.553 29.700 -0.092 0.000 0.748 322 E HN 0.576 nan 8.360 nan 0.000 0.449 323 N N 0.258 118.901 118.700 -0.096 0.000 2.244 323 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 323 N C 1.637 177.084 175.510 -0.105 0.000 1.016 323 N CA 1.078 54.075 53.050 -0.088 0.000 0.866 323 N CB -0.194 38.257 38.487 -0.060 0.000 0.980 323 N HN 0.205 nan 8.380 nan 0.000 0.430 324 A N 1.359 124.114 122.820 -0.109 0.000 1.898 324 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 324 A C 2.112 179.494 177.584 -0.336 0.000 1.181 324 A CA 1.127 53.097 52.037 -0.112 0.000 0.620 324 A CB -0.509 18.494 19.000 0.003 0.000 0.819 324 A HN 0.314 nan 8.150 nan 0.000 0.442 325 Q N -0.544 118.967 119.800 -0.483 0.000 2.224 325 Q HA -0.088 4.251 4.340 -0.001 0.000 0.203 325 Q C 1.491 177.256 176.000 -0.392 0.000 0.970 325 Q CA 1.340 56.725 55.803 -0.696 0.000 0.865 325 Q CB -0.097 28.302 28.738 -0.565 0.000 0.922 325 Q HN 0.612 nan 8.270 nan 0.000 0.445 326 K N -0.054 120.201 120.400 -0.242 0.000 2.393 326 K HA 0.096 4.415 4.320 -0.001 0.000 0.193 326 K C 0.871 177.403 176.600 -0.114 0.000 1.026 326 K CA 0.114 56.310 56.287 -0.152 0.000 1.064 326 K CB 0.635 33.067 32.500 -0.113 0.000 0.833 326 K HN 0.105 nan 8.250 nan 0.000 0.521 327 G N 0.949 109.677 108.800 -0.121 0.000 2.509 327 G HA2 0.115 4.075 3.960 -0.001 0.000 0.269 327 G HA3 0.115 4.075 3.960 -0.001 0.000 0.269 327 G C -1.068 173.827 174.900 -0.008 0.000 1.416 327 G CA -0.349 44.716 45.100 -0.058 0.000 1.052 327 G HN 0.077 nan 8.290 nan 0.000 0.542 328 E N -0.464 119.771 120.200 0.059 0.000 2.199 328 E HA 0.301 4.650 4.350 -0.001 0.000 0.265 328 E C -0.247 176.514 176.600 0.268 0.000 0.882 328 E CA -0.778 55.718 56.400 0.160 0.000 0.759 328 E CB 1.293 31.107 29.700 0.189 0.000 1.148 328 E HN 0.104 nan 8.360 nan 0.000 0.412 329 I N 3.863 124.561 120.570 0.213 0.000 2.710 329 I HA -0.042 4.128 4.170 -0.001 0.000 0.286 329 I C 0.846 177.120 176.117 0.262 0.000 1.181 329 I CA 0.290 61.702 61.300 0.187 0.000 1.430 329 I CB 0.340 38.385 38.000 0.074 0.000 1.367 329 I HN 0.642 nan 8.210 nan 0.000 0.577 330 M N 8.429 128.190 119.600 0.267 0.000 2.356 330 M HA 0.131 4.610 4.480 -0.001 0.000 0.348 330 M C -2.092 174.214 176.300 0.010 0.000 1.595 330 M CA -1.576 53.741 55.300 0.028 0.000 1.095 330 M CB -0.403 32.156 32.600 -0.068 0.000 1.963 330 M HN 0.146 nan 8.290 nan 0.000 0.459 331 P HA -0.022 nan 4.420 nan 0.000 0.262 331 P C -0.029 177.063 177.300 -0.345 0.000 1.182 331 P CA 0.200 63.020 63.100 -0.465 0.000 0.761 331 P CB 0.214 31.445 31.700 -0.782 0.000 0.795 332 N N 3.866 122.476 118.700 -0.151 0.000 2.455 332 N HA 0.073 4.812 4.740 -0.001 0.000 0.258 332 N C -0.114 175.378 175.510 -0.031 0.000 1.158 332 N CA -0.248 52.746 53.050 -0.095 0.000 0.893 332 N CB -0.690 37.854 38.487 0.095 0.000 1.173 332 N HN 0.359 nan 8.380 nan 0.000 0.503 333 I N -4.362 116.096 120.570 -0.187 0.000 2.693 333 I HA 0.528 4.697 4.170 -0.001 0.000 0.303 333 I C -1.654 174.357 176.117 -0.176 0.000 1.025 333 I CA -2.508 58.705 61.300 -0.144 0.000 1.086 333 I CB 2.196 40.022 38.000 -0.290 0.000 1.268 333 I HN -0.325 nan 8.210 nan 0.000 0.440 334 P HA -0.162 nan 4.420 nan 0.000 0.221 334 P C 0.979 178.240 177.300 -0.065 0.000 1.145 334 P CA 1.339 64.403 63.100 -0.059 0.000 0.795 334 P CB 0.241 31.937 31.700 -0.006 0.000 0.775 335 Q N -1.407 118.303 119.800 -0.150 0.000 2.364 335 Q HA 0.018 4.357 4.340 -0.001 0.000 0.207 335 Q C 2.141 178.210 176.000 0.115 0.000 0.970 335 Q CA 0.929 56.693 55.803 -0.065 0.000 0.888 335 Q CB -0.712 27.866 28.738 -0.267 0.000 0.951 335 Q HN 0.163 nan 8.270 nan 0.000 0.469 336 M N -0.603 118.989 119.600 -0.013 0.000 2.358 336 M HA -0.101 4.379 4.480 -0.001 0.000 0.264 336 M C 2.012 178.342 176.300 0.051 0.000 1.064 336 M CA 1.055 56.389 55.300 0.055 0.000 1.093 336 M CB -0.870 31.610 32.600 -0.200 0.000 1.401 336 M HN 0.227 nan 8.290 nan 0.000 0.440 337 S N 0.414 116.122 115.700 0.014 0.000 2.356 337 S HA -0.106 4.363 4.470 -0.001 0.000 0.223 337 S C 1.985 176.630 174.600 0.076 0.000 1.032 337 S CA 1.600 59.786 58.200 -0.022 0.000 1.005 337 S CB -0.051 63.188 63.200 0.065 0.000 0.867 337 S HN 0.525 nan 8.310 nan 0.000 0.449 338 A N 0.416 123.368 122.820 0.220 0.000 1.930 338 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 338 A C 1.972 179.674 177.584 0.197 0.000 1.175 338 A CA 1.515 53.717 52.037 0.274 0.000 0.627 338 A CB -1.029 18.104 19.000 0.222 0.000 0.815 338 A HN 0.684 nan 8.150 nan 0.000 0.443 339 F N 1.100 121.076 119.950 0.044 0.000 2.095 339 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 339 F C 2.155 177.882 175.800 -0.121 0.000 1.104 339 F CA 2.315 60.270 58.000 -0.074 0.000 1.232 339 F CB -0.324 38.588 39.000 -0.146 0.000 0.987 339 F HN 0.369 nan 8.300 nan 0.000 0.475 340 E N -0.763 119.472 120.200 0.059 0.000 2.038 340 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 340 E C 2.214 178.723 176.600 -0.151 0.000 1.000 340 E CA 1.996 58.333 56.400 -0.105 0.000 0.803 340 E CB -0.588 28.994 29.700 -0.198 0.000 0.750 340 E HN 0.576 nan 8.360 nan 0.000 0.448 341 Y N 0.655 120.934 120.300 -0.035 0.000 2.097 341 Y HA -0.278 4.272 4.550 -0.001 0.000 0.282 341 Y C 2.564 178.418 175.900 -0.076 0.000 1.152 341 Y CA 0.779 58.857 58.100 -0.037 0.000 1.136 341 Y CB -0.298 38.154 38.460 -0.013 0.000 0.975 341 Y HN 0.085 nan 8.280 nan 0.000 0.498 342 A N -0.280 122.573 122.820 0.056 0.000 1.883 342 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 342 A C 2.317 179.823 177.584 -0.129 0.000 1.186 342 A CA 2.140 54.149 52.037 -0.047 0.000 0.624 342 A CB -1.226 17.723 19.000 -0.085 0.000 0.822 342 A HN 0.258 nan 8.150 nan 0.000 0.444 343 V N -0.035 119.704 119.914 -0.292 0.000 2.427 343 V HA -0.204 3.915 4.120 -0.001 0.000 0.248 343 V C 2.601 178.642 176.094 -0.089 0.000 1.051 343 V CA 2.062 64.200 62.300 -0.271 0.000 1.048 343 V CB -0.860 30.619 31.823 -0.574 0.000 0.666 343 V HN 0.656 nan 8.190 nan 0.000 0.456 344 R N 0.074 120.542 120.500 -0.054 0.000 2.081 344 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 344 R C 2.334 178.647 176.300 0.021 0.000 1.131 344 R CA 2.168 58.279 56.100 0.018 0.000 0.960 344 R CB -0.434 29.891 30.300 0.042 0.000 0.856 344 R HN 0.511 nan 8.270 nan 0.000 0.436 345 T N 0.602 115.166 114.554 0.016 0.000 2.737 345 T HA -0.069 4.280 4.350 -0.001 0.000 0.265 345 T C 1.817 176.516 174.700 -0.000 0.000 1.038 345 T CA 1.280 63.388 62.100 0.012 0.000 1.144 345 T CB -0.311 68.564 68.868 0.013 0.000 0.866 345 T HN 0.465 nan 8.240 nan 0.000 0.434 346 A N 1.090 123.902 122.820 -0.013 0.000 1.883 346 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 346 A C 2.588 180.172 177.584 -0.001 0.000 1.186 346 A CA 1.683 53.713 52.037 -0.012 0.000 0.624 346 A CB -1.153 17.833 19.000 -0.024 0.000 0.822 346 A HN 0.351 nan 8.150 nan 0.000 0.444 347 V N 0.123 120.043 119.914 0.010 0.000 2.295 347 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 347 V C 2.436 178.532 176.094 0.004 0.000 1.049 347 V CA 2.035 64.345 62.300 0.017 0.000 1.024 347 V CB -0.678 31.174 31.823 0.048 0.000 0.648 347 V HN 0.573 nan 8.190 nan 0.000 0.447 348 I N 0.489 121.063 120.570 0.006 0.000 2.226 348 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 348 I C 2.319 178.432 176.117 -0.008 0.000 1.100 348 I CA 1.539 62.837 61.300 -0.002 0.000 1.374 348 I CB -0.489 37.513 38.000 0.004 0.000 1.057 348 I HN 0.358 nan 8.210 nan 0.000 0.413 349 N N 0.982 119.679 118.700 -0.006 0.000 2.244 349 N HA -0.095 4.644 4.740 -0.001 0.000 0.183 349 N C 1.794 177.297 175.510 -0.012 0.000 1.016 349 N CA 1.495 54.540 53.050 -0.009 0.000 0.866 349 N CB -0.308 38.174 38.487 -0.007 0.000 0.980 349 N HN 0.351 nan 8.380 nan 0.000 0.430 350 A N 0.400 123.213 122.820 -0.013 0.000 1.930 350 A HA 0.223 4.542 4.320 -0.001 0.000 0.215 350 A C 2.201 179.771 177.584 -0.023 0.000 1.176 350 A CA 1.401 53.428 52.037 -0.017 0.000 0.632 350 A CB -0.589 18.401 19.000 -0.017 0.000 0.819 350 A HN 0.267 nan 8.150 nan 0.000 0.445 351 A N 0.180 122.985 122.820 -0.025 0.000 2.066 351 A HA 0.015 4.334 4.320 -0.001 0.000 0.218 351 A C 2.326 179.891 177.584 -0.031 0.000 1.157 351 A CA 1.944 53.961 52.037 -0.033 0.000 0.670 351 A CB -0.554 18.424 19.000 -0.037 0.000 0.804 351 A HN 0.904 nan 8.150 nan 0.000 0.453 352 S N -2.784 112.901 115.700 -0.025 0.000 2.503 352 S HA 0.400 4.869 4.470 -0.001 0.000 0.215 352 S C 1.451 176.039 174.600 -0.021 0.000 1.003 352 S CA 1.123 59.310 58.200 -0.023 0.000 0.910 352 S CB 0.102 63.291 63.200 -0.018 0.000 0.790 352 S HN 1.799 nan 8.310 nan 0.000 0.514 353 G N 1.929 110.717 108.800 -0.020 0.000 2.176 353 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.232 353 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.232 353 G C 0.858 175.750 174.900 -0.014 0.000 0.986 353 G CA 0.328 45.417 45.100 -0.018 0.000 0.643 353 G HN 0.512 nan 8.290 nan 0.000 0.522 354 R N 0.209 120.701 120.500 -0.013 0.000 2.127 354 R HA 0.006 4.346 4.340 -0.001 0.000 0.238 354 R C 0.825 177.119 176.300 -0.009 0.000 1.134 354 R CA 1.777 57.870 56.100 -0.010 0.000 0.975 354 R CB -0.043 30.252 30.300 -0.009 0.000 0.865 354 R HN 0.578 nan 8.270 nan 0.000 0.447 355 Q N -0.580 119.214 119.800 -0.010 0.000 2.416 355 Q HA 0.178 4.517 4.340 -0.001 0.000 0.281 355 Q C -0.925 175.070 176.000 -0.010 0.000 1.067 355 Q CA -0.613 55.185 55.803 -0.009 0.000 0.809 355 Q CB 2.412 31.145 28.738 -0.008 0.000 1.418 355 Q HN 0.182 nan 8.270 nan 0.000 0.411 356 T N -2.463 112.086 114.554 -0.008 0.000 2.766 356 T HA 0.145 4.494 4.350 -0.001 0.000 0.295 356 T C 1.306 176.001 174.700 -0.008 0.000 1.024 356 T CA -0.596 61.499 62.100 -0.008 0.000 1.018 356 T CB 0.538 69.403 68.868 -0.005 0.000 1.002 356 T HN 0.319 nan 8.240 nan 0.000 0.532 357 V N 1.385 121.294 119.914 -0.009 0.000 2.287 357 V HA -0.165 3.955 4.120 -0.001 0.000 0.248 357 V C 2.557 178.648 176.094 -0.005 0.000 1.053 357 V CA 2.243 64.538 62.300 -0.009 0.000 1.027 357 V CB -0.841 30.977 31.823 -0.009 0.000 0.646 357 V HN 0.883 nan 8.190 nan 0.000 0.447 358 D N -0.283 120.116 120.400 -0.002 0.000 2.149 358 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 358 D C 2.205 178.505 176.300 -0.000 0.000 0.990 358 D CA 1.377 55.378 54.000 0.001 0.000 0.839 358 D CB -0.163 40.640 40.800 0.004 0.000 0.948 358 D HN 0.590 nan 8.370 nan 0.000 0.460 359 E N 0.611 120.810 120.200 -0.002 0.000 2.072 359 E HA -0.050 4.299 4.350 -0.001 0.000 0.190 359 E C 2.165 178.763 176.600 -0.004 0.000 0.982 359 E CA 0.871 57.270 56.400 -0.002 0.000 0.803 359 E CB -0.042 29.657 29.700 -0.003 0.000 0.755 359 E HN 0.179 nan 8.360 nan 0.000 0.453 360 A N 1.340 124.156 122.820 -0.006 0.000 1.883 360 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 360 A C 2.202 179.780 177.584 -0.010 0.000 1.186 360 A CA 1.231 53.263 52.037 -0.008 0.000 0.624 360 A CB -0.704 18.291 19.000 -0.009 0.000 0.822 360 A HN 0.135 nan 8.150 nan 0.000 0.444 361 L N -0.859 120.359 121.223 -0.008 0.000 2.156 361 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 361 L C 2.592 179.456 176.870 -0.009 0.000 1.095 361 L CA 1.648 56.483 54.840 -0.007 0.000 0.770 361 L CB -0.417 41.642 42.059 -0.001 0.000 0.914 361 L HN 0.500 nan 8.230 nan 0.000 0.439 362 K N 0.429 120.826 120.400 -0.004 0.000 2.026 362 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 362 K C 1.596 178.195 176.600 -0.002 0.000 1.048 362 K CA 1.844 58.131 56.287 -0.001 0.000 0.929 362 K CB 0.037 32.538 32.500 0.002 0.000 0.713 362 K HN 0.187 nan 8.250 nan 0.000 0.439 363 D N 0.417 120.815 120.400 -0.004 0.000 2.144 363 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 363 D C 1.772 178.067 176.300 -0.009 0.000 0.978 363 D CA 1.273 55.271 54.000 -0.004 0.000 0.833 363 D CB -0.191 40.605 40.800 -0.005 0.000 0.961 363 D HN 0.384 nan 8.370 nan 0.000 0.470 364 A N 0.726 123.533 122.820 -0.021 0.000 1.873 364 A HA -0.231 4.089 4.320 -0.001 0.000 0.215 364 A C 2.182 179.744 177.584 -0.036 0.000 1.186 364 A CA 1.884 53.895 52.037 -0.043 0.000 0.616 364 A CB -0.685 18.269 19.000 -0.077 0.000 0.823 364 A HN 0.174 nan 8.150 nan 0.000 0.442 365 Q N -0.211 119.574 119.800 -0.025 0.000 2.061 365 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 365 Q C 2.003 178.011 176.000 0.013 0.000 0.984 365 Q CA 2.803 58.600 55.803 -0.011 0.000 0.846 365 Q CB -0.923 27.811 28.738 -0.007 0.000 0.902 365 Q HN 0.565 nan 8.270 nan 0.000 0.421 366 T N 0.775 115.338 114.554 0.014 0.000 2.635 366 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 366 T C 1.698 176.418 174.700 0.033 0.000 1.040 366 T CA 1.487 63.602 62.100 0.025 0.000 1.156 366 T CB -0.341 68.538 68.868 0.018 0.000 0.863 366 T HN 0.280 nan 8.240 nan 0.000 0.430 367 R N 0.657 121.172 120.500 0.026 0.000 2.073 367 R HA -0.028 4.311 4.340 -0.001 0.000 0.234 367 R C 2.492 178.830 176.300 0.063 0.000 1.134 367 R CA 1.347 57.469 56.100 0.036 0.000 0.952 367 R CB -0.631 29.683 30.300 0.023 0.000 0.850 367 R HN 0.448 nan 8.270 nan 0.000 0.433 368 I N 0.475 121.084 120.570 0.065 0.000 2.286 368 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 368 I C 2.117 178.331 176.117 0.163 0.000 1.115 368 I CA 1.911 63.283 61.300 0.120 0.000 1.392 368 I CB -0.416 37.636 38.000 0.085 0.000 1.065 368 I HN 0.304 nan 8.210 nan 0.000 0.418 369 T N -2.225 112.402 114.554 0.123 0.000 3.100 369 T HA 0.091 4.441 4.350 -0.001 0.000 0.253 369 T C 0.939 175.703 174.700 0.107 0.000 1.118 369 T CA -0.178 62.003 62.100 0.135 0.000 1.058 369 T CB -0.123 68.810 68.868 0.109 0.000 0.953 369 T HN 0.155 nan 8.240 nan 0.000 0.515 370 K N 0.000 120.452 120.400 0.087 0.000 2.780 370 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 370 K CA 0.000 56.328 56.287 0.068 0.000 0.838 370 K CB 0.000 32.532 32.500 0.054 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543