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 3c52_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLVKGNEILL KAHKEGYGVG AFNFVNFEML NAIFEAGNEE NSPLFIQASE DATA SEQUENCE GAIKYMGIDM AVGMVKIMCE RYPHIPVALH LDHGTTFESC EKAVKAGFTS DATA SEQUENCE VMIDASHHAF EENLELTSKV VKMAHNAGVS VEAELGRLMG IXXXXXXXXX DATA SEQUENCE XXXLVNPKEA EQFVKESQVD YLAPAIGTSH GAFKFKGEPK LDFERLQEVK DATA SEQUENCE RLTNIPLVLH GASAIPDNVR KSYLDAGGDL KGSKGVPFEF LQESVKGGIN DATA SEQUENCE KVNTDTDLRI AFIAEVRKVA NEDKSQFDLR KFFSPAQLAL KNVVKERMKL DATA SEQUENCE LGSANKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 3.627 124.859 121.223 0.015 0.000 2.534 2 L HA 0.476 4.822 4.340 0.009 0.000 0.271 2 L C -0.314 176.548 176.870 -0.014 0.000 1.178 2 L CA -0.162 54.671 54.840 -0.012 0.000 0.907 2 L CB -0.069 41.978 42.059 -0.019 0.000 1.164 2 L HN 0.682 nan 8.230 nan 0.000 0.482 3 V N 1.119 121.014 119.914 -0.032 0.000 3.160 3 V HA 0.525 4.650 4.120 0.009 0.000 0.310 3 V C -0.402 175.679 176.094 -0.022 0.000 1.181 3 V CA -1.493 60.798 62.300 -0.015 0.000 1.047 3 V CB 1.938 33.758 31.823 -0.004 0.000 1.068 3 V HN 0.489 nan 8.190 nan 0.000 0.441 4 K N 1.972 122.379 120.400 0.011 0.000 2.484 4 K HA 0.385 4.711 4.320 0.009 0.000 0.280 4 K C 1.387 178.030 176.600 0.071 0.000 1.013 4 K CA 1.117 57.430 56.287 0.043 0.000 1.029 4 K CB 0.516 33.045 32.500 0.047 0.000 0.902 4 K HN 0.986 nan 8.250 nan 0.000 0.481 5 G N 2.648 111.530 108.800 0.136 0.000 2.505 5 G HA2 -0.356 3.610 3.960 0.009 0.000 0.220 5 G HA3 -0.356 3.610 3.960 0.009 0.000 0.220 5 G C 1.070 176.169 174.900 0.332 0.000 1.145 5 G CA 1.315 46.582 45.100 0.277 0.000 0.761 5 G HN 0.789 nan 8.290 nan 0.000 0.571 6 N N 0.526 119.419 118.700 0.322 0.000 2.398 6 N HA 0.060 4.805 4.740 0.009 0.000 0.188 6 N C 1.536 177.116 175.510 0.116 0.000 1.122 6 N CA 0.757 53.945 53.050 0.230 0.000 0.866 6 N CB -0.200 38.493 38.487 0.344 0.000 0.970 6 N HN 0.489 nan 8.380 nan 0.000 0.462 7 E N 0.814 121.073 120.200 0.098 0.000 2.031 7 E HA -0.064 4.291 4.350 0.009 0.000 0.193 7 E C 1.706 178.347 176.600 0.068 0.000 0.994 7 E CA 1.143 57.583 56.400 0.067 0.000 0.800 7 E CB -0.049 29.682 29.700 0.051 0.000 0.752 7 E HN 0.376 nan 8.360 nan 0.000 0.447 8 I N 1.074 121.695 120.570 0.085 0.000 2.179 8 I HA -0.293 3.882 4.170 0.009 0.000 0.242 8 I C 2.423 178.561 176.117 0.034 0.000 1.088 8 I CA 1.115 62.471 61.300 0.095 0.000 1.357 8 I CB -0.174 37.924 38.000 0.163 0.000 1.051 8 I HN 0.127 nan 8.210 nan 0.000 0.409 9 L N -0.411 120.815 121.223 0.005 0.000 2.217 9 L HA -0.165 4.180 4.340 0.009 0.000 0.211 9 L C 2.419 179.230 176.870 -0.098 0.000 1.107 9 L CA 0.492 55.237 54.840 -0.157 0.000 0.783 9 L CB -0.252 41.578 42.059 -0.381 0.000 0.919 9 L HN 0.275 nan 8.230 nan 0.000 0.442 10 L N 0.273 121.493 121.223 -0.005 0.000 2.109 10 L HA -0.182 4.164 4.340 0.009 0.000 0.207 10 L C 2.476 179.378 176.870 0.052 0.000 1.086 10 L CA 1.693 56.565 54.840 0.054 0.000 0.760 10 L CB -0.657 41.441 42.059 0.065 0.000 0.910 10 L HN 0.131 nan 8.230 nan 0.000 0.437 11 K N -0.889 119.523 120.400 0.020 0.000 2.026 11 K HA -0.158 4.167 4.320 0.009 0.000 0.208 11 K C 1.988 178.533 176.600 -0.092 0.000 1.048 11 K CA 1.350 57.656 56.287 0.031 0.000 0.929 11 K CB -0.113 32.442 32.500 0.092 0.000 0.713 11 K HN 0.344 nan 8.250 nan 0.000 0.439 12 A N 0.362 122.988 122.820 -0.323 0.000 1.933 12 A HA -0.213 4.112 4.320 0.009 0.000 0.218 12 A C 1.919 179.225 177.584 -0.463 0.000 1.175 12 A CA 1.910 53.404 52.037 -0.906 0.000 0.628 12 A CB -0.859 17.633 19.000 -0.847 0.000 0.814 12 A HN 0.611 nan 8.150 nan 0.000 0.444 13 H N 1.138 120.041 119.070 -0.279 0.000 2.293 13 H HA -0.139 4.422 4.556 0.009 0.000 0.300 13 H C 2.013 177.283 175.328 -0.096 0.000 1.082 13 H CA 2.388 58.341 56.048 -0.158 0.000 1.308 13 H CB -0.107 29.600 29.762 -0.091 0.000 1.375 13 H HN 0.545 nan 8.280 nan 0.000 0.495 14 K N 0.056 120.321 120.400 -0.226 0.000 2.103 14 K HA -0.069 4.256 4.320 0.009 0.000 0.204 14 K C 1.697 178.229 176.600 -0.114 0.000 1.052 14 K CA 1.638 57.789 56.287 -0.227 0.000 0.945 14 K CB -0.009 32.446 32.500 -0.074 0.000 0.722 14 K HN 0.457 nan 8.250 nan 0.000 0.443 15 E N 0.701 120.886 120.200 -0.025 0.000 2.478 15 E HA 0.037 4.393 4.350 0.009 0.000 0.194 15 E C 0.240 176.918 176.600 0.130 0.000 1.045 15 E CA 0.235 56.697 56.400 0.104 0.000 0.868 15 E CB 0.188 30.068 29.700 0.300 0.000 0.885 15 E HN 0.583 nan 8.360 nan 0.000 0.505 16 G N 1.856 110.651 108.800 -0.008 0.000 2.289 16 G HA2 -0.277 3.689 3.960 0.009 0.000 0.280 16 G HA3 -0.277 3.689 3.960 0.009 0.000 0.280 16 G C -0.410 174.547 174.900 0.095 0.000 1.089 16 G CA 0.809 45.904 45.100 -0.008 0.000 0.939 16 G HN 0.383 nan 8.290 nan 0.000 0.499 17 Y N -2.293 117.987 120.300 -0.033 0.000 2.638 17 Y HA 0.806 5.362 4.550 0.009 0.000 0.339 17 Y C 0.424 176.301 175.900 -0.039 0.000 1.084 17 Y CA -1.507 56.575 58.100 -0.030 0.000 1.068 17 Y CB 0.754 39.197 38.460 -0.028 0.000 1.294 17 Y HN 0.538 nan 8.280 nan 0.000 0.480 18 G N 0.720 109.584 108.800 0.107 0.000 2.367 18 G HA2 0.540 4.505 3.960 0.009 0.000 0.314 18 G HA3 0.540 4.505 3.960 0.009 0.000 0.314 18 G C -1.645 173.292 174.900 0.061 0.000 1.130 18 G CA -0.888 44.205 45.100 -0.012 0.000 0.864 18 G HN 0.612 nan 8.290 nan 0.000 0.486 19 V N 1.491 121.354 119.914 -0.085 0.000 2.398 19 V HA 0.617 4.743 4.120 0.009 0.000 0.286 19 V C 1.045 177.012 176.094 -0.211 0.000 1.026 19 V CA -0.625 61.637 62.300 -0.063 0.000 0.868 19 V CB 1.302 33.075 31.823 -0.083 0.000 0.982 19 V HN 0.922 nan 8.190 nan 0.000 0.443 20 G N 3.206 111.885 108.800 -0.203 0.000 2.406 20 G HA2 0.505 4.470 3.960 0.009 0.000 0.251 20 G HA3 0.505 4.470 3.960 0.009 0.000 0.251 20 G C -0.044 174.363 174.900 -0.822 0.000 1.271 20 G CA 0.160 44.888 45.100 -0.620 0.000 0.859 20 G HN 1.159 nan 8.290 nan 0.000 0.540 21 A N 2.148 124.458 122.820 -0.849 0.000 2.285 21 A HA 0.722 5.047 4.320 0.009 0.000 0.310 21 A C -0.921 176.342 177.584 -0.535 0.000 1.266 21 A CA -0.624 51.117 52.037 -0.493 0.000 0.832 21 A CB 0.458 19.243 19.000 -0.359 0.000 1.163 21 A HN 0.519 nan 8.150 nan 0.000 0.499 22 F N 1.569 121.558 119.950 0.066 0.000 2.436 22 F HA 0.396 4.929 4.527 0.009 0.000 0.340 22 F C 0.452 176.325 175.800 0.122 0.000 1.113 22 F CA -0.669 57.366 58.000 0.058 0.000 1.022 22 F CB 1.577 40.592 39.000 0.024 0.000 1.128 22 F HN 0.535 nan 8.300 nan 0.000 0.466 23 N N 2.675 121.527 118.700 0.253 0.000 2.513 23 N HA 0.577 5.322 4.740 0.009 0.000 0.274 23 N C -1.090 174.567 175.510 0.245 0.000 1.189 23 N CA -0.297 52.869 53.050 0.192 0.000 0.975 23 N CB 0.842 39.367 38.487 0.064 0.000 1.157 23 N HN 0.504 nan 8.380 nan 0.000 0.465 24 F N -1.661 118.310 119.950 0.035 0.000 2.631 24 F HA 0.565 5.097 4.527 0.008 0.000 0.308 24 F C -0.041 175.744 175.800 -0.025 0.000 1.097 24 F CA -1.056 56.936 58.000 -0.015 0.000 0.952 24 F CB 0.836 39.847 39.000 0.018 0.000 1.307 24 F HN 0.206 nan 8.300 nan 0.000 0.450 25 V N -0.678 119.197 119.914 -0.064 0.000 3.451 25 V HA 0.460 4.586 4.120 0.009 0.000 0.288 25 V C -0.514 175.625 176.094 0.075 0.000 1.502 25 V CA 0.667 62.864 62.300 -0.172 0.000 1.026 25 V CB -0.585 31.038 31.823 -0.334 0.000 0.840 25 V HN 1.071 nan 8.190 nan 0.000 0.437 26 N N -1.136 117.701 118.700 0.228 0.000 3.378 26 N HA 0.252 4.997 4.740 0.009 0.000 0.294 26 N C 0.144 175.812 175.510 0.263 0.000 1.544 26 N CA -0.207 53.007 53.050 0.272 0.000 0.872 26 N CB 0.451 39.038 38.487 0.167 0.000 1.670 26 N HN -0.082 nan 8.380 nan 0.000 0.551 27 F N 0.840 120.849 119.950 0.098 0.000 2.146 27 F HA 0.134 4.667 4.527 0.011 0.000 0.298 27 F C 1.794 177.612 175.800 0.029 0.000 1.096 27 F CA 1.788 59.818 58.000 0.051 0.000 1.275 27 F CB -0.220 38.810 39.000 0.049 0.000 1.008 27 F HN 0.603 nan 8.300 nan 0.000 0.480 28 E N 0.466 120.485 120.200 -0.301 0.000 2.058 28 E HA -0.245 4.111 4.350 0.009 0.000 0.194 28 E C 2.274 178.696 176.600 -0.297 0.000 0.997 28 E CA 2.317 58.504 56.400 -0.355 0.000 0.801 28 E CB -0.427 29.235 29.700 -0.063 0.000 0.746 28 E HN 0.486 nan 8.360 nan 0.000 0.450 29 M N -0.521 118.924 119.600 -0.259 0.000 2.175 29 M HA -0.096 4.390 4.480 0.009 0.000 0.264 29 M C 2.066 178.288 176.300 -0.131 0.000 1.063 29 M CA 0.779 55.974 55.300 -0.175 0.000 1.119 29 M CB -0.181 32.352 32.600 -0.110 0.000 1.377 29 M HN 0.140 nan 8.290 nan 0.000 0.415 30 L N 0.982 122.096 121.223 -0.182 0.000 2.056 30 L HA -0.151 4.195 4.340 0.009 0.000 0.207 30 L C 1.998 178.812 176.870 -0.093 0.000 1.078 30 L CA 1.924 56.623 54.840 -0.235 0.000 0.749 30 L CB -0.921 40.921 42.059 -0.362 0.000 0.901 30 L HN 0.252 nan 8.230 nan 0.000 0.433 31 N N -0.175 118.353 118.700 -0.286 0.000 2.058 31 N HA -0.155 4.590 4.740 0.009 0.000 0.191 31 N C 1.854 177.311 175.510 -0.088 0.000 1.037 31 N CA 1.734 54.648 53.050 -0.227 0.000 0.848 31 N CB -0.333 37.803 38.487 -0.586 0.000 1.021 31 N HN 0.437 nan 8.380 nan 0.000 0.422 32 A N 0.489 123.233 122.820 -0.126 0.000 1.917 32 A HA -0.151 4.175 4.320 0.009 0.000 0.219 32 A C 2.353 179.865 177.584 -0.120 0.000 1.182 32 A CA 1.481 53.469 52.037 -0.082 0.000 0.633 32 A CB -0.899 18.073 19.000 -0.046 0.000 0.819 32 A HN 0.420 nan 8.150 nan 0.000 0.448 33 I N -2.388 118.099 120.570 -0.139 0.000 2.252 33 I HA -0.197 3.978 4.170 0.009 0.000 0.245 33 I C 2.246 178.209 176.117 -0.257 0.000 1.102 33 I CA 1.194 62.342 61.300 -0.253 0.000 1.385 33 I CB -0.298 37.569 38.000 -0.221 0.000 1.064 33 I HN 0.314 nan 8.210 nan 0.000 0.414 34 F N 1.117 120.920 119.950 -0.245 0.000 2.186 34 F HA -0.173 4.360 4.527 0.010 0.000 0.299 34 F C 2.517 178.024 175.800 -0.488 0.000 1.090 34 F CA 1.484 59.291 58.000 -0.322 0.000 1.307 34 F CB -0.237 38.625 39.000 -0.230 0.000 1.019 34 F HN 0.028 nan 8.300 nan 0.000 0.489 35 E N -0.187 119.917 120.200 -0.158 0.000 2.072 35 E HA -0.187 4.169 4.350 0.009 0.000 0.191 35 E C 2.383 178.878 176.600 -0.175 0.000 0.985 35 E CA 0.901 57.190 56.400 -0.185 0.000 0.801 35 E CB -0.280 29.396 29.700 -0.039 0.000 0.750 35 E HN 0.375 nan 8.360 nan 0.000 0.452 36 A N 1.089 123.804 122.820 -0.175 0.000 1.877 36 A HA -0.125 4.200 4.320 0.009 0.000 0.216 36 A C 2.437 179.912 177.584 -0.181 0.000 1.186 36 A CA 1.756 53.688 52.037 -0.175 0.000 0.620 36 A CB -1.250 17.611 19.000 -0.232 0.000 0.822 36 A HN 0.377 nan 8.150 nan 0.000 0.443 37 G N -0.013 108.644 108.800 -0.239 0.000 2.440 37 G HA2 -0.361 3.604 3.960 0.009 0.000 0.218 37 G HA3 -0.361 3.604 3.960 0.009 0.000 0.218 37 G C 1.501 176.290 174.900 -0.185 0.000 1.154 37 G CA 1.493 46.459 45.100 -0.224 0.000 0.767 37 G HN 0.630 nan 8.290 nan 0.000 0.552 38 N N 0.607 119.163 118.700 -0.240 0.000 2.142 38 N HA -0.062 4.684 4.740 0.009 0.000 0.186 38 N C 2.115 177.615 175.510 -0.015 0.000 1.023 38 N CA 1.518 54.492 53.050 -0.128 0.000 0.852 38 N CB -0.216 38.109 38.487 -0.269 0.000 0.998 38 N HN 0.476 nan 8.380 nan 0.000 0.424 39 E N -0.717 119.451 120.200 -0.053 0.000 2.285 39 E HA -0.049 4.307 4.350 0.009 0.000 0.194 39 E C 0.641 177.226 176.600 -0.026 0.000 0.997 39 E CA 0.627 57.013 56.400 -0.024 0.000 0.845 39 E CB 0.155 29.834 29.700 -0.035 0.000 0.782 39 E HN 0.412 nan 8.360 nan 0.000 0.491 40 E N 0.255 120.430 120.200 -0.042 0.000 2.498 40 E HA 0.077 4.433 4.350 0.009 0.000 0.203 40 E C -0.288 176.295 176.600 -0.029 0.000 1.013 40 E CA -0.174 56.203 56.400 -0.038 0.000 0.927 40 E CB 0.352 30.022 29.700 -0.049 0.000 1.012 40 E HN 0.148 nan 8.360 nan 0.000 0.482 41 N N 1.621 120.314 118.700 -0.012 0.000 2.714 41 N HA -0.159 4.587 4.740 0.009 0.000 0.253 41 N C -0.628 174.872 175.510 -0.017 0.000 1.024 41 N CA 0.891 53.947 53.050 0.011 0.000 0.726 41 N CB -1.066 37.434 38.487 0.022 0.000 0.908 41 N HN 0.081 nan 8.380 nan 0.000 0.542 42 S N 0.054 115.731 115.700 -0.038 0.000 2.503 42 S HA 0.663 5.138 4.470 0.009 0.000 0.301 42 S C -2.592 171.986 174.600 -0.036 0.000 1.087 42 S CA -1.417 56.766 58.200 -0.028 0.000 1.042 42 S CB 1.995 65.188 63.200 -0.011 0.000 1.043 42 S HN -0.064 nan 8.310 nan 0.000 0.489 43 P HA 0.289 nan 4.420 nan 0.000 0.271 43 P C -1.107 176.197 177.300 0.007 0.000 1.218 43 P CA -0.223 62.881 63.100 0.007 0.000 0.780 43 P CB 0.323 32.070 31.700 0.079 0.000 0.901 44 L N 2.883 124.069 121.223 -0.061 0.000 2.322 44 L HA 0.464 4.810 4.340 0.009 0.000 0.281 44 L C -0.265 176.599 176.870 -0.010 0.000 1.014 44 L CA -0.661 54.133 54.840 -0.076 0.000 0.815 44 L CB 0.867 42.717 42.059 -0.348 0.000 1.247 44 L HN 0.275 nan 8.230 nan 0.000 0.421 45 F N 4.330 124.232 119.950 -0.080 0.000 2.361 45 F HA 0.449 4.982 4.527 0.009 0.000 0.364 45 F C -0.024 175.766 175.800 -0.017 0.000 1.117 45 F CA -0.556 57.392 58.000 -0.086 0.000 1.071 45 F CB 0.962 39.855 39.000 -0.179 0.000 1.188 45 F HN 0.150 nan 8.300 nan 0.000 0.464 46 I N 5.374 125.964 120.570 0.033 0.000 2.331 46 I HA 0.271 4.446 4.170 0.009 0.000 0.292 46 I C -0.392 175.912 176.117 0.311 0.000 0.998 46 I CA -0.471 60.930 61.300 0.168 0.000 1.267 46 I CB 1.294 39.343 38.000 0.080 0.000 1.386 46 I HN 0.591 nan 8.210 nan 0.000 0.476 47 Q N 4.852 124.889 119.800 0.396 0.000 2.413 47 Q HA 0.912 5.258 4.340 0.009 0.000 0.276 47 Q C -1.470 174.675 176.000 0.242 0.000 1.099 47 Q CA -1.180 54.850 55.803 0.379 0.000 0.814 47 Q CB 2.943 31.901 28.738 0.367 0.000 1.379 47 Q HN 0.648 nan 8.270 nan 0.000 0.436 48 A N 1.339 124.260 122.820 0.168 0.000 2.381 48 A HA 0.592 4.918 4.320 0.009 0.000 0.299 48 A C -0.259 177.327 177.584 0.002 0.000 1.049 48 A CA -0.654 51.343 52.037 -0.066 0.000 0.715 48 A CB 1.468 20.358 19.000 -0.184 0.000 1.222 48 A HN 0.845 nan 8.150 nan 0.000 0.428 49 S N 1.623 117.302 115.700 -0.035 0.000 2.596 49 S HA 0.156 4.631 4.470 0.009 0.000 0.260 49 S C 0.786 175.368 174.600 -0.030 0.000 1.336 49 S CA 0.256 58.453 58.200 -0.006 0.000 0.993 49 S CB 0.543 63.737 63.200 -0.011 0.000 0.923 49 S HN 0.722 nan 8.310 nan 0.000 0.567 50 E N 1.259 121.446 120.200 -0.021 0.000 2.118 50 E HA -0.115 4.240 4.350 0.009 0.000 0.195 50 E C 2.139 178.726 176.600 -0.022 0.000 0.992 50 E CA 1.155 57.534 56.400 -0.034 0.000 0.804 50 E CB -0.719 28.966 29.700 -0.026 0.000 0.741 50 E HN 0.890 nan 8.360 nan 0.000 0.458 51 G N 0.607 109.393 108.800 -0.022 0.000 2.408 51 G HA2 -0.193 3.772 3.960 0.009 0.000 0.217 51 G HA3 -0.193 3.772 3.960 0.009 0.000 0.217 51 G C 1.598 176.496 174.900 -0.003 0.000 1.150 51 G CA 0.705 45.797 45.100 -0.014 0.000 0.776 51 G HN 0.341 nan 8.290 nan 0.000 0.542 52 A N 0.698 123.490 122.820 -0.046 0.000 1.929 52 A HA 0.177 4.503 4.320 0.009 0.000 0.216 52 A C 2.343 179.933 177.584 0.009 0.000 1.176 52 A CA 0.853 52.851 52.037 -0.065 0.000 0.628 52 A CB -0.273 18.605 19.000 -0.203 0.000 0.816 52 A HN 0.342 nan 8.150 nan 0.000 0.444 53 I N -0.417 120.148 120.570 -0.008 0.000 2.286 53 I HA -0.267 3.908 4.170 0.009 0.000 0.248 53 I C 2.543 178.689 176.117 0.048 0.000 1.115 53 I CA 1.869 63.189 61.300 0.033 0.000 1.392 53 I CB -0.206 37.805 38.000 0.018 0.000 1.065 53 I HN 0.398 nan 8.210 nan 0.000 0.418 54 K N 0.459 120.885 120.400 0.044 0.000 2.062 54 K HA -0.245 4.081 4.320 0.009 0.000 0.205 54 K C 2.374 179.013 176.600 0.066 0.000 1.051 54 K CA 1.323 57.636 56.287 0.042 0.000 0.941 54 K CB -0.265 32.255 32.500 0.033 0.000 0.719 54 K HN 0.192 nan 8.250 nan 0.000 0.440 55 Y N 1.789 122.074 120.300 -0.025 0.000 2.097 55 Y HA -0.272 4.283 4.550 0.009 0.000 0.282 55 Y C 2.065 177.962 175.900 -0.005 0.000 1.152 55 Y CA 2.518 60.606 58.100 -0.019 0.000 1.136 55 Y CB -0.092 38.347 38.460 -0.035 0.000 0.975 55 Y HN 0.174 nan 8.280 nan 0.000 0.498 56 M N -1.005 118.644 119.600 0.082 0.000 2.465 56 M HA 0.401 4.886 4.480 0.009 0.000 0.249 56 M C 0.818 177.121 176.300 0.006 0.000 1.130 56 M CA 0.840 56.144 55.300 0.006 0.000 1.067 56 M CB 0.419 33.116 32.600 0.162 0.000 1.394 56 M HN 0.200 nan 8.290 nan 0.000 0.483 57 G N 2.008 110.822 108.800 0.023 0.000 2.879 57 G HA2 -0.199 3.767 3.960 0.009 0.000 0.686 57 G HA3 -0.199 3.767 3.960 0.009 0.000 0.686 57 G C -0.182 174.763 174.900 0.075 0.000 1.115 57 G CA -0.216 44.903 45.100 0.032 0.000 0.770 57 G HN 0.504 nan 8.290 nan 0.000 0.601 58 I N 0.824 121.445 120.570 0.084 0.000 2.614 58 I HA -0.102 4.073 4.170 0.009 0.000 0.258 58 I C 2.483 178.685 176.117 0.142 0.000 1.189 58 I CA 1.892 63.281 61.300 0.147 0.000 1.462 58 I CB -0.034 38.045 38.000 0.132 0.000 1.092 58 I HN 0.752 nan 8.210 nan 0.000 0.442 59 D N 0.435 120.888 120.400 0.089 0.000 2.117 59 D HA -0.287 4.358 4.640 0.009 0.000 0.198 59 D C 2.022 178.364 176.300 0.069 0.000 0.982 59 D CA 1.227 55.268 54.000 0.069 0.000 0.828 59 D CB -0.462 40.364 40.800 0.043 0.000 0.967 59 D HN 0.305 nan 8.370 nan 0.000 0.464 60 M N 1.234 120.879 119.600 0.076 0.000 2.193 60 M HA 0.220 4.706 4.480 0.009 0.000 0.265 60 M C 2.181 178.563 176.300 0.137 0.000 1.071 60 M CA 1.500 56.850 55.300 0.084 0.000 1.140 60 M CB -0.479 32.165 32.600 0.073 0.000 1.369 60 M HN 0.054 nan 8.290 nan 0.000 0.423 61 A N -0.605 122.322 122.820 0.179 0.000 1.917 61 A HA -0.150 4.175 4.320 0.009 0.000 0.219 61 A C 2.109 179.805 177.584 0.187 0.000 1.182 61 A CA 2.390 54.593 52.037 0.277 0.000 0.633 61 A CB -1.329 17.830 19.000 0.265 0.000 0.819 61 A HN 0.406 nan 8.150 nan 0.000 0.448 62 V N -0.431 119.532 119.914 0.081 0.000 2.488 62 V HA -0.050 4.076 4.120 0.009 0.000 0.246 62 V C 2.782 178.873 176.094 -0.005 0.000 1.046 62 V CA 1.390 63.673 62.300 -0.028 0.000 1.053 62 V CB -1.463 30.342 31.823 -0.029 0.000 0.679 62 V HN 0.610 nan 8.190 nan 0.000 0.458 63 G N 0.332 109.147 108.800 0.026 0.000 2.514 63 G HA2 -0.327 3.638 3.960 0.009 0.000 0.217 63 G HA3 -0.327 3.638 3.960 0.009 0.000 0.217 63 G C 1.607 176.504 174.900 -0.006 0.000 1.198 63 G CA 1.497 46.603 45.100 0.011 0.000 0.780 63 G HN 0.436 nan 8.290 nan 0.000 0.565 64 M N -0.129 119.482 119.600 0.019 0.000 2.229 64 M HA -0.024 4.461 4.480 0.009 0.000 0.264 64 M C 2.667 178.914 176.300 -0.088 0.000 1.063 64 M CA 0.685 55.980 55.300 -0.008 0.000 1.114 64 M CB -0.242 32.396 32.600 0.063 0.000 1.387 64 M HN 0.117 nan 8.290 nan 0.000 0.420 65 V N 0.812 120.681 119.914 -0.074 0.000 2.358 65 V HA -0.254 3.872 4.120 0.009 0.000 0.246 65 V C 2.143 178.184 176.094 -0.088 0.000 1.047 65 V CA 1.778 64.025 62.300 -0.089 0.000 1.035 65 V CB -0.672 31.127 31.823 -0.040 0.000 0.658 65 V HN 0.464 nan 8.190 nan 0.000 0.452 66 K N -0.172 120.189 120.400 -0.066 0.000 2.148 66 K HA -0.032 4.293 4.320 0.009 0.000 0.204 66 K C 1.988 178.540 176.600 -0.081 0.000 1.050 66 K CA 1.305 57.559 56.287 -0.055 0.000 0.942 66 K CB -0.223 32.254 32.500 -0.038 0.000 0.724 66 K HN 0.406 nan 8.250 nan 0.000 0.446 67 I N 0.667 121.176 120.570 -0.101 0.000 2.353 67 I HA -0.216 3.960 4.170 0.009 0.000 0.248 67 I C 2.171 178.172 176.117 -0.192 0.000 1.119 67 I CA 0.807 62.035 61.300 -0.119 0.000 1.417 67 I CB -0.118 37.823 38.000 -0.098 0.000 1.078 67 I HN 0.157 nan 8.210 nan 0.000 0.421 68 M N -0.476 118.931 119.600 -0.322 0.000 2.319 68 M HA -0.151 4.334 4.480 0.009 0.000 0.265 68 M C 2.388 178.402 176.300 -0.476 0.000 1.068 68 M CA 1.256 56.183 55.300 -0.623 0.000 1.118 68 M CB -1.323 30.471 32.600 -1.343 0.000 1.395 68 M HN 0.368 nan 8.290 nan 0.000 0.435 69 C N 0.167 119.343 119.300 -0.207 0.000 2.457 69 C HA -0.088 4.377 4.460 0.009 0.000 0.278 69 C C 2.580 177.578 174.990 0.014 0.000 1.309 69 C CA 0.561 59.598 59.018 0.031 0.000 1.735 69 C CB -0.744 27.032 27.740 0.058 0.000 1.992 69 C HN 0.555 nan 8.230 nan 0.000 0.493 70 E N 0.143 120.314 120.200 -0.048 0.000 2.204 70 E HA -0.196 4.160 4.350 0.009 0.000 0.195 70 E C 2.386 178.933 176.600 -0.088 0.000 0.990 70 E CA 0.671 57.041 56.400 -0.049 0.000 0.821 70 E CB -0.132 29.532 29.700 -0.059 0.000 0.750 70 E HN 0.514 nan 8.360 nan 0.000 0.477 71 R N -0.366 120.034 120.500 -0.167 0.000 2.090 71 R HA -0.089 4.257 4.340 0.009 0.000 0.228 71 R C 0.220 176.264 176.300 -0.427 0.000 1.110 71 R CA 1.014 56.901 56.100 -0.355 0.000 0.973 71 R CB 0.257 30.249 30.300 -0.513 0.000 0.869 71 R HN 0.108 nan 8.270 nan 0.000 0.440 72 Y N -0.211 120.113 120.300 0.040 0.000 2.495 72 Y HA 0.310 4.865 4.550 0.009 0.000 0.362 72 Y C -1.878 174.058 175.900 0.060 0.000 0.956 72 Y CA -2.349 55.817 58.100 0.110 0.000 1.127 72 Y CB 1.530 40.050 38.460 0.101 0.000 1.173 72 Y HN 0.114 nan 8.280 nan 0.000 0.639 73 P HA -0.193 nan 4.420 nan 0.000 0.231 73 P C 0.963 178.360 177.300 0.162 0.000 1.158 73 P CA 1.599 64.788 63.100 0.148 0.000 0.763 73 P CB 0.092 31.858 31.700 0.111 0.000 0.805 74 H N -1.290 117.849 119.070 0.116 0.000 2.563 74 H HA 0.213 4.774 4.556 0.009 0.000 0.264 74 H C 0.657 176.035 175.328 0.083 0.000 0.957 74 H CA -0.275 55.826 56.048 0.087 0.000 1.173 74 H CB -0.519 29.291 29.762 0.080 0.000 1.420 74 H HN 0.123 nan 8.280 nan 0.000 0.551 75 I N 4.797 125.159 120.570 -0.346 0.000 2.325 75 I HA 0.203 4.379 4.170 0.009 0.000 0.291 75 I C -2.286 173.780 176.117 -0.084 0.000 1.019 75 I CA -2.170 58.982 61.300 -0.246 0.000 1.302 75 I CB 1.553 39.380 38.000 -0.289 0.000 1.401 75 I HN -0.100 nan 8.210 nan 0.000 0.485 76 P HA 0.134 nan 4.420 nan 0.000 0.271 76 P C -0.719 176.539 177.300 -0.070 0.000 1.233 76 P CA 0.002 63.084 63.100 -0.030 0.000 0.764 76 P CB 1.108 32.808 31.700 -0.000 0.000 0.825 77 V N 3.475 123.345 119.914 -0.073 0.000 2.531 77 V HA 0.587 4.712 4.120 0.009 0.000 0.301 77 V C 0.220 176.210 176.094 -0.174 0.000 1.034 77 V CA -0.891 61.328 62.300 -0.135 0.000 0.865 77 V CB 1.865 33.632 31.823 -0.094 0.000 0.995 77 V HN 0.656 nan 8.190 nan 0.000 0.424 78 A N 4.787 127.400 122.820 -0.344 0.000 2.305 78 A HA 0.852 5.177 4.320 0.009 0.000 0.322 78 A C -0.975 176.353 177.584 -0.426 0.000 1.187 78 A CA -0.457 51.284 52.037 -0.493 0.000 0.825 78 A CB 1.058 19.438 19.000 -1.033 0.000 1.164 78 A HN 0.819 nan 8.150 nan 0.000 0.498 79 L N 2.642 123.729 121.223 -0.227 0.000 2.287 79 L HA 0.601 4.946 4.340 0.009 0.000 0.287 79 L C -0.655 176.302 176.870 0.145 0.000 1.022 79 L CA -0.074 54.692 54.840 -0.124 0.000 0.814 79 L CB 0.959 42.840 42.059 -0.297 0.000 1.217 79 L HN 0.809 nan 8.230 nan 0.000 0.420 80 H N 3.786 122.998 119.070 0.237 0.000 2.589 80 H HA 0.537 5.099 4.556 0.009 0.000 0.351 80 H C -1.318 174.292 175.328 0.469 0.000 1.074 80 H CA -0.781 55.500 56.048 0.387 0.000 1.203 80 H CB 1.587 31.571 29.762 0.370 0.000 1.558 80 H HN 0.676 nan 8.280 nan 0.000 0.522 81 L N 4.331 125.467 121.223 -0.145 0.000 2.313 81 L HA 0.248 4.593 4.340 0.009 0.000 0.282 81 L C -0.598 176.069 176.870 -0.338 0.000 1.092 81 L CA -0.010 54.642 54.840 -0.312 0.000 0.831 81 L CB 0.335 42.084 42.059 -0.517 0.000 1.159 81 L HN 0.710 nan 8.230 nan 0.000 0.442 82 D N 4.167 124.524 120.400 -0.071 0.000 2.232 82 D HA 0.222 4.867 4.640 0.009 0.000 0.242 82 D C -0.065 176.248 176.300 0.022 0.000 1.093 82 D CA 0.301 54.304 54.000 0.004 0.000 0.845 82 D CB 0.354 41.209 40.800 0.090 0.000 1.124 82 D HN 0.597 nan 8.370 nan 0.000 0.467 83 H N 1.588 120.722 119.070 0.106 0.000 2.692 83 H HA -0.140 4.421 4.556 0.009 0.000 0.316 83 H C 0.547 175.873 175.328 -0.003 0.000 1.176 83 H CA 0.924 57.009 56.048 0.062 0.000 1.142 83 H CB -1.548 28.250 29.762 0.060 0.000 1.475 83 H HN 0.488 nan 8.280 nan 0.000 0.423 84 G N 0.708 109.528 108.800 0.033 0.000 2.305 84 G HA2 0.199 4.165 3.960 0.009 0.000 0.243 84 G HA3 0.199 4.165 3.960 0.009 0.000 0.243 84 G C 1.162 176.088 174.900 0.044 0.000 1.288 84 G CA 0.352 45.441 45.100 -0.019 0.000 0.901 84 G HN 0.444 nan 8.290 nan 0.000 0.516 85 T N -1.566 113.011 114.554 0.039 0.000 3.014 85 T HA 0.265 4.620 4.350 0.009 0.000 0.250 85 T C 1.077 175.837 174.700 0.100 0.000 1.060 85 T CA 0.746 62.893 62.100 0.077 0.000 1.040 85 T CB 0.151 69.046 68.868 0.046 0.000 0.971 85 T HN 0.898 nan 8.240 nan 0.000 0.497 86 T N -1.786 112.808 114.554 0.065 0.000 2.883 86 T HA 0.563 4.919 4.350 0.009 0.000 0.301 86 T C 0.308 175.058 174.700 0.083 0.000 1.158 86 T CA -0.903 61.254 62.100 0.095 0.000 1.007 86 T CB 1.423 70.339 68.868 0.079 0.000 1.186 86 T HN -0.087 nan 8.240 nan 0.000 0.499 87 F N 1.649 121.599 119.950 -0.000 0.000 2.091 87 F HA -0.051 4.482 4.527 0.009 0.000 0.299 87 F C 2.091 177.877 175.800 -0.025 0.000 1.103 87 F CA 1.979 59.968 58.000 -0.017 0.000 1.228 87 F CB -0.314 38.674 39.000 -0.020 0.000 0.984 87 F HN 0.751 nan 8.300 nan 0.000 0.477 88 E N -0.288 119.942 120.200 0.050 0.000 2.110 88 E HA -0.191 4.164 4.350 0.009 0.000 0.193 88 E C 2.493 179.008 176.600 -0.142 0.000 0.988 88 E CA 1.391 57.765 56.400 -0.043 0.000 0.804 88 E CB -0.614 29.122 29.700 0.060 0.000 0.745 88 E HN 0.357 nan 8.360 nan 0.000 0.458 89 S N -0.690 114.943 115.700 -0.112 0.000 2.356 89 S HA -0.175 4.301 4.470 0.009 0.000 0.223 89 S C 2.062 176.528 174.600 -0.224 0.000 1.032 89 S CA 1.275 59.393 58.200 -0.138 0.000 1.005 89 S CB -0.530 62.614 63.200 -0.093 0.000 0.867 89 S HN 0.463 nan 8.310 nan 0.000 0.449 90 C N 1.305 120.453 119.300 -0.253 0.000 2.413 90 C HA -0.041 4.425 4.460 0.009 0.000 0.276 90 C C 2.646 177.430 174.990 -0.343 0.000 1.248 90 C CA 1.181 60.019 59.018 -0.299 0.000 1.742 90 C CB -1.459 26.116 27.740 -0.276 0.000 2.017 90 C HN 0.760 nan 8.230 nan 0.000 0.481 91 E N 0.744 120.673 120.200 -0.452 0.000 2.106 91 E HA -0.177 4.179 4.350 0.009 0.000 0.192 91 E C 2.106 178.579 176.600 -0.212 0.000 0.984 91 E CA 0.969 57.130 56.400 -0.399 0.000 0.806 91 E CB -0.002 29.371 29.700 -0.545 0.000 0.750 91 E HN 0.574 nan 8.360 nan 0.000 0.458 92 K N 0.233 120.523 120.400 -0.184 0.000 2.026 92 K HA -0.122 4.204 4.320 0.009 0.000 0.208 92 K C 2.198 178.733 176.600 -0.109 0.000 1.048 92 K CA 1.054 57.274 56.287 -0.112 0.000 0.929 92 K CB -0.176 32.267 32.500 -0.095 0.000 0.713 92 K HN 0.111 nan 8.250 nan 0.000 0.439 93 A N 1.207 123.891 122.820 -0.226 0.000 1.873 93 A HA -0.186 4.139 4.320 0.009 0.000 0.218 93 A C 2.406 179.974 177.584 -0.028 0.000 1.193 93 A CA 1.858 53.690 52.037 -0.341 0.000 0.629 93 A CB -0.982 17.564 19.000 -0.757 0.000 0.826 93 A HN 0.087 nan 8.150 nan 0.000 0.447 94 V N 0.352 120.226 119.914 -0.066 0.000 2.282 94 V HA -0.324 3.801 4.120 0.009 0.000 0.249 94 V C 2.467 178.588 176.094 0.045 0.000 1.057 94 V CA 2.521 64.829 62.300 0.012 0.000 1.032 94 V CB -0.691 31.108 31.823 -0.041 0.000 0.645 94 V HN 0.585 nan 8.190 nan 0.000 0.447 95 K N 0.010 120.418 120.400 0.015 0.000 2.217 95 K HA -0.000 4.325 4.320 0.009 0.000 0.202 95 K C 2.146 178.783 176.600 0.062 0.000 1.051 95 K CA 1.238 57.542 56.287 0.029 0.000 0.952 95 K CB -0.267 32.238 32.500 0.008 0.000 0.736 95 K HN 0.491 nan 8.250 nan 0.000 0.453 96 A N 0.574 123.456 122.820 0.103 0.000 2.067 96 A HA 0.109 4.434 4.320 0.009 0.000 0.217 96 A C 1.553 179.228 177.584 0.151 0.000 1.156 96 A CA 1.350 53.472 52.037 0.143 0.000 0.683 96 A CB -0.056 19.071 19.000 0.212 0.000 0.808 96 A HN 0.423 nan 8.150 nan 0.000 0.455 97 G N -2.660 106.251 108.800 0.185 0.000 2.234 97 G HA2 -0.091 3.874 3.960 0.009 0.000 0.153 97 G HA3 -0.091 3.874 3.960 0.009 0.000 0.153 97 G C 0.040 175.005 174.900 0.108 0.000 1.013 97 G CA -0.363 44.801 45.100 0.108 0.000 0.712 97 G HN 0.233 nan 8.290 nan 0.000 0.491 98 F N 1.450 121.409 119.950 0.016 0.000 2.586 98 F HA 0.349 4.882 4.527 0.009 0.000 0.344 98 F C 2.082 177.891 175.800 0.016 0.000 1.188 98 F CA 1.480 59.491 58.000 0.019 0.000 1.359 98 F CB 1.046 40.050 39.000 0.006 0.000 1.129 98 F HN 0.091 nan 8.300 nan 0.000 0.609 99 T N -2.738 111.913 114.554 0.161 0.000 3.044 99 T HA 0.262 4.617 4.350 0.009 0.000 0.260 99 T C 0.099 174.895 174.700 0.161 0.000 1.019 99 T CA -0.095 62.068 62.100 0.104 0.000 0.921 99 T CB 0.244 69.123 68.868 0.017 0.000 1.053 99 T HN 0.430 nan 8.240 nan 0.000 0.533 100 S N 0.580 116.432 115.700 0.253 0.000 2.547 100 S HA 0.673 5.148 4.470 0.009 0.000 0.270 100 S C -1.741 172.974 174.600 0.191 0.000 1.150 100 S CA -0.388 58.025 58.200 0.355 0.000 0.850 100 S CB 1.735 65.330 63.200 0.659 0.000 1.118 100 S HN 0.920 nan 8.310 nan 0.000 0.461 101 V N 1.718 121.662 119.914 0.051 0.000 2.851 101 V HA 0.673 4.798 4.120 0.009 0.000 0.307 101 V C -0.711 175.280 176.094 -0.173 0.000 1.129 101 V CA -0.847 61.323 62.300 -0.216 0.000 0.932 101 V CB 1.805 33.536 31.823 -0.152 0.000 1.024 101 V HN 0.965 nan 8.190 nan 0.000 0.426 102 M N 4.887 124.318 119.600 -0.282 0.000 2.180 102 M HA 0.624 5.110 4.480 0.009 0.000 0.350 102 M C -1.326 174.962 176.300 -0.020 0.000 1.125 102 M CA -0.834 54.451 55.300 -0.025 0.000 1.031 102 M CB 1.366 34.011 32.600 0.075 0.000 1.623 102 M HN 0.898 nan 8.290 nan 0.000 0.451 103 I N 5.813 126.398 120.570 0.025 0.000 2.307 103 I HA 0.252 4.427 4.170 0.009 0.000 0.287 103 I C -0.913 175.257 176.117 0.089 0.000 1.054 103 I CA -0.086 61.241 61.300 0.046 0.000 1.218 103 I CB 0.516 38.541 38.000 0.042 0.000 1.398 103 I HN 0.509 nan 8.210 nan 0.000 0.475 104 D N 6.373 126.842 120.400 0.115 0.000 2.380 104 D HA 0.503 5.148 4.640 0.009 0.000 0.230 104 D C 0.098 176.471 176.300 0.121 0.000 1.154 104 D CA -0.130 53.951 54.000 0.135 0.000 0.859 104 D CB 1.316 42.264 40.800 0.247 0.000 1.045 104 D HN 0.600 nan 8.370 nan 0.000 0.495 105 A N 2.839 125.681 122.820 0.036 0.000 2.609 105 A HA 0.116 4.442 4.320 0.009 0.000 0.286 105 A C 1.649 179.033 177.584 -0.332 0.000 1.138 105 A CA 0.239 52.195 52.037 -0.135 0.000 0.960 105 A CB -0.234 18.848 19.000 0.136 0.000 1.208 105 A HN 0.473 nan 8.150 nan 0.000 0.541 106 S N 0.901 116.504 115.700 -0.163 0.000 2.465 106 S HA -0.243 4.233 4.470 0.009 0.000 0.241 106 S C 1.719 176.216 174.600 -0.172 0.000 1.000 106 S CA 1.451 59.555 58.200 -0.159 0.000 0.964 106 S CB -0.931 62.214 63.200 -0.092 0.000 0.763 106 S HN 0.833 nan 8.310 nan 0.000 0.512 107 H N -0.472 118.471 119.070 -0.212 0.000 2.548 107 H HA 0.230 4.791 4.556 0.009 0.000 0.268 107 H C 0.483 175.703 175.328 -0.180 0.000 0.975 107 H CA 0.384 56.305 56.048 -0.212 0.000 1.195 107 H CB -0.772 28.834 29.762 -0.259 0.000 1.397 107 H HN 0.585 nan 8.280 nan 0.000 0.572 108 H N 0.701 119.498 119.070 -0.455 0.000 2.509 108 H HA 0.528 5.089 4.556 0.009 0.000 0.360 108 H C 0.266 175.518 175.328 -0.127 0.000 1.398 108 H CA -0.313 55.580 56.048 -0.259 0.000 1.429 108 H CB 0.774 30.354 29.762 -0.303 0.000 1.611 108 H HN 0.384 nan 8.280 nan 0.000 0.606 109 A N 0.617 123.491 122.820 0.090 0.000 2.302 109 A HA 0.136 4.461 4.320 0.009 0.000 0.285 109 A C 0.945 178.576 177.584 0.079 0.000 1.105 109 A CA -0.433 51.647 52.037 0.071 0.000 0.816 109 A CB -0.171 18.873 19.000 0.074 0.000 1.067 109 A HN 0.840 nan 8.150 nan 0.000 0.489 110 F N 0.972 120.894 119.950 -0.046 0.000 2.053 110 F HA -0.345 4.187 4.527 0.009 0.000 0.295 110 F C 1.944 177.755 175.800 0.018 0.000 1.102 110 F CA 2.953 60.923 58.000 -0.050 0.000 1.225 110 F CB -0.078 38.901 39.000 -0.036 0.000 0.961 110 F HN 0.765 nan 8.300 nan 0.000 0.495 111 E N -0.005 120.339 120.200 0.241 0.000 2.204 111 E HA -0.164 4.192 4.350 0.009 0.000 0.194 111 E C 2.059 178.657 176.600 -0.004 0.000 0.989 111 E CA 1.349 57.831 56.400 0.137 0.000 0.824 111 E CB -0.235 29.567 29.700 0.171 0.000 0.756 111 E HN 0.516 nan 8.360 nan 0.000 0.477 112 E N 0.178 120.361 120.200 -0.030 0.000 2.158 112 E HA -0.097 4.258 4.350 0.009 0.000 0.191 112 E C 1.674 178.211 176.600 -0.103 0.000 0.982 112 E CA 0.463 56.795 56.400 -0.113 0.000 0.823 112 E CB -0.264 29.320 29.700 -0.193 0.000 0.766 112 E HN 0.177 nan 8.360 nan 0.000 0.468 113 N N 1.338 120.004 118.700 -0.056 0.000 2.080 113 N HA -0.126 4.619 4.740 0.009 0.000 0.189 113 N C 1.908 177.484 175.510 0.111 0.000 1.036 113 N CA 0.638 53.692 53.050 0.006 0.000 0.846 113 N CB -0.264 38.142 38.487 -0.134 0.000 1.015 113 N HN 0.113 nan 8.380 nan 0.000 0.423 114 L N 1.796 123.059 121.223 0.068 0.000 2.079 114 L HA -0.093 4.252 4.340 0.009 0.000 0.210 114 L C 2.258 179.080 176.870 -0.080 0.000 1.081 114 L CA 1.805 56.648 54.840 0.004 0.000 0.752 114 L CB -0.713 41.246 42.059 -0.168 0.000 0.896 114 L HN 0.292 nan 8.230 nan 0.000 0.433 115 E N -0.950 119.212 120.200 -0.063 0.000 2.047 115 E HA -0.252 4.103 4.350 0.009 0.000 0.191 115 E C 2.162 178.719 176.600 -0.073 0.000 0.987 115 E CA 1.431 57.788 56.400 -0.072 0.000 0.799 115 E CB -0.218 29.439 29.700 -0.071 0.000 0.752 115 E HN 0.433 nan 8.360 nan 0.000 0.449 116 L N 0.743 121.935 121.223 -0.052 0.000 2.056 116 L HA -0.099 4.247 4.340 0.009 0.000 0.207 116 L C 2.243 179.120 176.870 0.011 0.000 1.078 116 L CA 2.037 56.868 54.840 -0.016 0.000 0.749 116 L CB -0.812 41.254 42.059 0.011 0.000 0.901 116 L HN 0.096 nan 8.230 nan 0.000 0.433 117 T N -0.816 113.739 114.554 0.002 0.000 2.746 117 T HA -0.154 4.201 4.350 0.009 0.000 0.267 117 T C 1.958 176.592 174.700 -0.111 0.000 1.039 117 T CA 1.675 63.756 62.100 -0.032 0.000 1.142 117 T CB -0.367 68.475 68.868 -0.044 0.000 0.866 117 T HN 0.406 nan 8.240 nan 0.000 0.444 118 S N 0.850 116.460 115.700 -0.150 0.000 2.382 118 S HA -0.094 4.381 4.470 0.009 0.000 0.228 118 S C 1.998 176.533 174.600 -0.108 0.000 1.027 118 S CA 1.139 59.239 58.200 -0.166 0.000 0.991 118 S CB -0.224 62.882 63.200 -0.156 0.000 0.823 118 S HN 0.524 nan 8.310 nan 0.000 0.469 119 K N 1.183 121.545 120.400 -0.063 0.000 2.057 119 K HA -0.079 4.246 4.320 0.009 0.000 0.207 119 K C 1.916 178.599 176.600 0.137 0.000 1.049 119 K CA 1.288 57.557 56.287 -0.030 0.000 0.931 119 K CB -0.230 32.201 32.500 -0.115 0.000 0.714 119 K HN 0.165 nan 8.250 nan 0.000 0.440 120 V N 0.776 120.789 119.914 0.166 0.000 2.295 120 V HA -0.226 3.900 4.120 0.009 0.000 0.246 120 V C 2.349 178.448 176.094 0.008 0.000 1.049 120 V CA 1.516 63.910 62.300 0.158 0.000 1.024 120 V CB -0.179 31.682 31.823 0.062 0.000 0.648 120 V HN 0.176 nan 8.190 nan 0.000 0.447 121 V N 0.089 119.937 119.914 -0.110 0.000 2.287 121 V HA -0.305 3.820 4.120 0.009 0.000 0.248 121 V C 2.590 178.499 176.094 -0.309 0.000 1.053 121 V CA 2.289 64.400 62.300 -0.316 0.000 1.027 121 V CB -0.728 30.828 31.823 -0.445 0.000 0.646 121 V HN 0.512 nan 8.190 nan 0.000 0.447 122 K N 0.493 120.795 120.400 -0.163 0.000 2.032 122 K HA -0.252 4.073 4.320 0.009 0.000 0.209 122 K C 2.234 178.842 176.600 0.013 0.000 1.048 122 K CA 2.642 58.881 56.287 -0.079 0.000 0.927 122 K CB -0.328 32.146 32.500 -0.044 0.000 0.712 122 K HN 0.614 nan 8.250 nan 0.000 0.441 123 M N -0.645 119.001 119.600 0.077 0.000 2.236 123 M HA 0.120 4.605 4.480 0.009 0.000 0.266 123 M C 2.034 178.372 176.300 0.063 0.000 1.070 123 M CA 1.733 57.094 55.300 0.101 0.000 1.137 123 M CB -0.648 32.069 32.600 0.195 0.000 1.378 123 M HN 0.014 nan 8.290 nan 0.000 0.426 124 A N 0.696 123.544 122.820 0.046 0.000 1.841 124 A HA -0.216 4.110 4.320 0.009 0.000 0.216 124 A C 2.183 179.869 177.584 0.171 0.000 1.199 124 A CA 2.166 54.252 52.037 0.083 0.000 0.621 124 A CB -1.865 17.191 19.000 0.094 0.000 0.835 124 A HN 0.804 nan 8.150 nan 0.000 0.445 125 H N -1.224 117.845 119.070 -0.001 0.000 2.460 125 H HA -0.147 4.415 4.556 0.009 0.000 0.297 125 H C 1.940 177.274 175.328 0.010 0.000 1.103 125 H CA 1.022 57.071 56.048 0.002 0.000 1.292 125 H CB 0.034 29.791 29.762 -0.007 0.000 1.376 125 H HN 0.520 nan 8.280 nan 0.000 0.531 126 N N 0.979 119.763 118.700 0.140 0.000 2.396 126 N HA -0.056 4.689 4.740 0.009 0.000 0.180 126 N C 1.194 176.741 175.510 0.062 0.000 1.028 126 N CA 0.849 53.949 53.050 0.083 0.000 0.893 126 N CB 0.112 38.639 38.487 0.066 0.000 0.967 126 N HN 0.299 nan 8.380 nan 0.000 0.440 127 A N -1.068 121.790 122.820 0.064 0.000 2.500 127 A HA 0.530 4.855 4.320 0.009 0.000 0.267 127 A C 1.097 178.707 177.584 0.045 0.000 1.290 127 A CA 0.175 52.240 52.037 0.048 0.000 0.928 127 A CB -0.584 18.440 19.000 0.041 0.000 1.066 127 A HN 0.274 nan 8.150 nan 0.000 0.516 128 G N -0.728 108.097 108.800 0.043 0.000 2.221 128 G HA2 -0.170 3.796 3.960 0.009 0.000 0.265 128 G HA3 -0.170 3.796 3.960 0.009 0.000 0.265 128 G C 0.024 174.936 174.900 0.020 0.000 1.041 128 G CA 0.457 45.567 45.100 0.016 0.000 0.807 128 G HN 0.873 nan 8.290 nan 0.000 0.502 129 V N 0.185 120.127 119.914 0.048 0.000 2.581 129 V HA 0.719 4.844 4.120 0.009 0.000 0.303 129 V C 0.670 176.816 176.094 0.085 0.000 1.041 129 V CA -0.287 62.057 62.300 0.073 0.000 0.907 129 V CB 1.998 33.872 31.823 0.085 0.000 0.994 129 V HN 0.389 nan 8.190 nan 0.000 0.442 130 S N 2.178 117.938 115.700 0.100 0.000 2.672 130 S HA 0.757 5.232 4.470 0.009 0.000 0.276 130 S C -0.494 174.137 174.600 0.052 0.000 1.207 130 S CA -0.585 57.658 58.200 0.072 0.000 1.002 130 S CB 1.828 65.125 63.200 0.162 0.000 0.998 130 S HN 0.482 nan 8.310 nan 0.000 0.542 131 V N 1.255 121.101 119.914 -0.113 0.000 2.709 131 V HA 0.496 4.621 4.120 0.009 0.000 0.308 131 V C -0.231 175.617 176.094 -0.410 0.000 1.062 131 V CA -0.738 61.473 62.300 -0.148 0.000 0.901 131 V CB 1.826 33.608 31.823 -0.068 0.000 1.003 131 V HN 0.913 nan 8.190 nan 0.000 0.425 132 E N 2.378 122.491 120.200 -0.146 0.000 2.221 132 E HA 0.839 5.195 4.350 0.009 0.000 0.268 132 E C -0.744 175.897 176.600 0.067 0.000 0.933 132 E CA -0.465 55.924 56.400 -0.018 0.000 0.809 132 E CB 2.216 32.124 29.700 0.348 0.000 1.190 132 E HN 0.917 nan 8.360 nan 0.000 0.406 133 A N 2.981 125.873 122.820 0.120 0.000 2.530 133 A HA 0.587 4.912 4.320 0.009 0.000 0.288 133 A C -1.253 176.424 177.584 0.154 0.000 1.172 133 A CA -0.674 51.468 52.037 0.174 0.000 0.733 133 A CB 1.814 21.001 19.000 0.313 0.000 1.320 133 A HN 0.692 nan 8.150 nan 0.000 0.419 134 E N -0.125 120.123 120.200 0.081 0.000 2.317 134 E HA 0.705 5.060 4.350 0.009 0.000 0.270 134 E C -2.026 174.480 176.600 -0.156 0.000 0.885 134 E CA -0.477 55.905 56.400 -0.029 0.000 0.760 134 E CB 1.730 31.383 29.700 -0.078 0.000 1.227 134 E HN 0.564 nan 8.360 nan 0.000 0.434 135 L N 2.881 124.009 121.223 -0.158 0.000 2.408 135 L HA 0.669 5.015 4.340 0.009 0.000 0.268 135 L C -0.025 176.771 176.870 -0.125 0.000 0.986 135 L CA -0.159 54.544 54.840 -0.228 0.000 0.820 135 L CB 2.036 43.931 42.059 -0.273 0.000 1.303 135 L HN 0.915 nan 8.230 nan 0.000 0.411 136 G N 2.536 111.268 108.800 -0.113 0.000 2.781 136 G HA2 -0.163 3.803 3.960 0.009 0.000 0.683 136 G HA3 -0.163 3.803 3.960 0.009 0.000 0.683 136 G C -1.046 173.808 174.900 -0.078 0.000 1.390 136 G CA -0.746 44.309 45.100 -0.075 0.000 0.850 136 G HN 0.711 nan 8.290 nan 0.000 0.557 137 R N -0.712 119.749 120.500 -0.065 0.000 2.604 137 R HA 0.718 5.064 4.340 0.009 0.000 0.287 137 R C 0.231 176.482 176.300 -0.083 0.000 0.970 137 R CA -1.006 55.052 56.100 -0.070 0.000 0.946 137 R CB 1.000 31.267 30.300 -0.055 0.000 1.127 137 R HN 0.826 nan 8.270 nan 0.000 0.473 138 L N 0.875 122.031 121.223 -0.113 0.000 2.331 138 L HA 0.610 4.956 4.340 0.009 0.000 0.278 138 L C -0.155 176.636 176.870 -0.131 0.000 1.106 138 L CA -0.125 54.630 54.840 -0.143 0.000 0.824 138 L CB 0.339 42.257 42.059 -0.234 0.000 1.142 138 L HN 0.783 nan 8.230 nan 0.000 0.443 139 M N 0.829 120.360 119.600 -0.115 0.000 2.462 139 M HA 0.432 4.917 4.480 0.009 0.000 0.275 139 M C -0.115 176.141 176.300 -0.073 0.000 0.978 139 M CA -0.493 54.752 55.300 -0.093 0.000 0.852 139 M CB 0.294 32.854 32.600 -0.066 0.000 1.925 139 M HN 0.786 nan 8.290 nan 0.000 0.545 140 G N 3.781 112.532 108.800 -0.081 0.000 2.707 140 G HA2 0.416 4.381 3.960 0.009 0.000 0.231 140 G HA3 0.416 4.381 3.960 0.009 0.000 0.231 140 G C 0.460 175.384 174.900 0.040 0.000 1.246 140 G CA 0.273 45.357 45.100 -0.026 0.000 0.852 140 G HN 1.496 nan 8.290 nan 0.000 0.584 155 V N 2.474 122.373 119.914 -0.026 0.000 3.032 155 V HA 0.259 4.385 4.120 0.009 0.000 0.307 155 V C -0.063 176.027 176.094 -0.007 0.000 1.097 155 V CA 0.078 62.367 62.300 -0.019 0.000 1.191 155 V CB 1.060 32.878 31.823 -0.009 0.000 0.964 155 V HN 0.881 nan 8.190 nan 0.000 0.494 156 N N 5.677 124.377 118.700 0.001 0.000 2.476 156 N HA 0.465 5.210 4.740 0.009 0.000 0.257 156 N C -2.039 173.486 175.510 0.025 0.000 0.970 156 N CA -2.177 50.876 53.050 0.005 0.000 0.938 156 N CB 1.950 40.432 38.487 -0.009 0.000 1.144 156 N HN 0.270 nan 8.380 nan 0.000 0.500 157 P HA -0.124 nan 4.420 nan 0.000 0.216 157 P C 0.661 177.993 177.300 0.053 0.000 1.153 157 P CA 1.606 64.732 63.100 0.043 0.000 0.858 157 P CB 0.410 32.130 31.700 0.035 0.000 0.789 158 K N -0.244 120.176 120.400 0.034 0.000 2.305 158 K HA -0.075 4.251 4.320 0.009 0.000 0.199 158 K C 2.010 178.635 176.600 0.042 0.000 1.047 158 K CA 1.013 57.319 56.287 0.031 0.000 0.976 158 K CB -0.152 32.351 32.500 0.006 0.000 0.765 158 K HN 0.437 nan 8.250 nan 0.000 0.474 159 E N 1.108 121.331 120.200 0.039 0.000 2.158 159 E HA -0.041 4.314 4.350 0.009 0.000 0.191 159 E C 2.022 178.812 176.600 0.317 0.000 0.982 159 E CA 0.736 57.194 56.400 0.097 0.000 0.823 159 E CB -0.163 29.498 29.700 -0.064 0.000 0.766 159 E HN 0.125 nan 8.360 nan 0.000 0.468 160 A N 2.097 125.046 122.820 0.215 0.000 1.908 160 A HA -0.283 4.042 4.320 0.009 0.000 0.218 160 A C 2.197 179.926 177.584 0.243 0.000 1.181 160 A CA 1.777 53.958 52.037 0.239 0.000 0.627 160 A CB -0.686 18.400 19.000 0.144 0.000 0.818 160 A HN 0.475 nan 8.150 nan 0.000 0.445 161 E N -0.544 119.757 120.200 0.167 0.000 2.077 161 E HA -0.294 4.061 4.350 0.009 0.000 0.193 161 E C 2.203 178.891 176.600 0.147 0.000 0.989 161 E CA 1.513 57.990 56.400 0.129 0.000 0.800 161 E CB -0.176 29.577 29.700 0.088 0.000 0.746 161 E HN 0.812 nan 8.360 nan 0.000 0.452 162 Q N -0.482 119.438 119.800 0.200 0.000 2.049 162 Q HA -0.168 4.177 4.340 0.009 0.000 0.198 162 Q C 2.092 178.272 176.000 0.300 0.000 0.971 162 Q CA 1.157 57.099 55.803 0.231 0.000 0.833 162 Q CB -0.297 28.589 28.738 0.247 0.000 0.896 162 Q HN 0.314 nan 8.270 nan 0.000 0.434 163 F N 1.008 121.105 119.950 0.244 0.000 2.043 163 F HA -0.293 4.239 4.527 0.009 0.000 0.297 163 F C 2.030 177.829 175.800 -0.000 0.000 1.118 163 F CA 1.838 59.866 58.000 0.047 0.000 1.202 163 F CB -0.696 38.303 39.000 -0.002 0.000 0.965 163 F HN -0.053 nan 8.300 nan 0.000 0.482 164 V N 0.565 120.503 119.914 0.041 0.000 2.295 164 V HA -0.299 3.826 4.120 0.009 0.000 0.246 164 V C 2.589 178.631 176.094 -0.087 0.000 1.049 164 V CA 2.071 64.324 62.300 -0.079 0.000 1.024 164 V CB -0.691 31.156 31.823 0.039 0.000 0.648 164 V HN 0.224 nan 8.190 nan 0.000 0.447 165 K N -0.120 120.273 120.400 -0.011 0.000 2.057 165 K HA -0.147 4.178 4.320 0.009 0.000 0.207 165 K C 2.149 178.725 176.600 -0.040 0.000 1.049 165 K CA 1.306 57.588 56.287 -0.009 0.000 0.931 165 K CB -0.388 32.130 32.500 0.029 0.000 0.714 165 K HN 0.495 nan 8.250 nan 0.000 0.440 166 E N 0.452 120.624 120.200 -0.047 0.000 2.072 166 E HA -0.101 4.255 4.350 0.009 0.000 0.191 166 E C 2.050 178.557 176.600 -0.154 0.000 0.985 166 E CA 1.417 57.776 56.400 -0.069 0.000 0.801 166 E CB -0.121 29.564 29.700 -0.025 0.000 0.750 166 E HN 0.352 nan 8.360 nan 0.000 0.452 167 S N -0.192 115.341 115.700 -0.278 0.000 2.425 167 S HA -0.105 4.370 4.470 0.009 0.000 0.225 167 S C 1.233 175.672 174.600 -0.268 0.000 1.024 167 S CA 0.954 58.939 58.200 -0.358 0.000 0.951 167 S CB 0.173 62.976 63.200 -0.662 0.000 0.796 167 S HN 0.102 nan 8.310 nan 0.000 0.498 168 Q N -0.087 119.593 119.800 -0.199 0.000 2.493 168 Q HA -0.128 4.218 4.340 0.009 0.000 0.260 168 Q C -0.259 175.683 176.000 -0.096 0.000 0.905 168 Q CA 0.674 56.411 55.803 -0.110 0.000 1.140 168 Q CB -2.434 26.246 28.738 -0.096 0.000 1.435 168 Q HN 0.606 nan 8.270 nan 0.000 0.581 169 V N 0.172 119.981 119.914 -0.174 0.000 2.963 169 V HA 0.020 4.146 4.120 0.009 0.000 0.306 169 V C 1.123 177.176 176.094 -0.067 0.000 1.077 169 V CA 0.995 63.206 62.300 -0.148 0.000 1.124 169 V CB 1.061 32.752 31.823 -0.220 0.000 0.987 169 V HN 0.452 nan 8.190 nan 0.000 0.487 170 D N 3.114 123.439 120.400 -0.125 0.000 2.271 170 D HA 0.103 4.749 4.640 0.009 0.000 0.206 170 D C -0.500 175.806 176.300 0.010 0.000 0.967 170 D CA 1.278 55.217 54.000 -0.101 0.000 0.867 170 D CB 0.362 41.071 40.800 -0.150 0.000 0.960 170 D HN 0.708 nan 8.370 nan 0.000 0.509 171 Y N -0.967 119.355 120.300 0.037 0.000 2.670 171 Y HA 0.581 5.136 4.550 0.009 0.000 0.334 171 Y C -1.194 174.739 175.900 0.055 0.000 1.185 171 Y CA -1.603 56.504 58.100 0.011 0.000 1.053 171 Y CB 1.374 39.821 38.460 -0.022 0.000 1.298 171 Y HN -0.267 nan 8.280 nan 0.000 0.459 172 L N 1.400 122.762 121.223 0.232 0.000 2.445 172 L HA 0.955 5.300 4.340 0.009 0.000 0.262 172 L C -1.241 175.728 176.870 0.165 0.000 0.974 172 L CA -0.818 54.136 54.840 0.189 0.000 0.822 172 L CB 2.330 44.498 42.059 0.182 0.000 1.339 172 L HN 0.900 nan 8.230 nan 0.000 0.409 173 A N 5.702 128.610 122.820 0.147 0.000 2.582 173 A HA 0.659 4.984 4.320 0.009 0.000 0.336 173 A C -2.582 175.033 177.584 0.052 0.000 1.445 173 A CA -1.352 50.758 52.037 0.122 0.000 0.997 173 A CB -0.593 18.463 19.000 0.094 0.000 1.148 173 A HN 0.478 nan 8.150 nan 0.000 0.514 174 P HA 0.352 nan 4.420 nan 0.000 0.286 174 P C -0.221 177.083 177.300 0.006 0.000 1.269 174 P CA 0.047 63.161 63.100 0.023 0.000 0.787 174 P CB 1.549 33.273 31.700 0.040 0.000 0.920 175 A N 4.544 127.351 122.820 -0.022 0.000 2.366 175 A HA 0.462 4.788 4.320 0.009 0.000 0.272 175 A C 1.008 178.573 177.584 -0.031 0.000 1.135 175 A CA -0.554 51.464 52.037 -0.032 0.000 0.804 175 A CB -0.526 18.442 19.000 -0.054 0.000 1.064 175 A HN 0.682 nan 8.150 nan 0.000 0.499 176 I N -0.175 120.374 120.570 -0.035 0.000 4.026 176 I HA 0.558 4.733 4.170 0.009 0.000 0.324 176 I C 0.624 176.708 176.117 -0.056 0.000 1.474 176 I CA 0.165 61.429 61.300 -0.060 0.000 1.107 176 I CB 0.281 38.221 38.000 -0.100 0.000 1.345 176 I HN 0.928 nan 8.210 nan 0.000 0.531 177 G N 2.037 110.826 108.800 -0.018 0.000 2.183 177 G HA2 -0.202 3.763 3.960 0.009 0.000 0.168 177 G HA3 -0.202 3.763 3.960 0.009 0.000 0.168 177 G C 0.232 175.178 174.900 0.077 0.000 1.008 177 G CA 0.018 45.142 45.100 0.041 0.000 0.677 177 G HN 0.631 nan 8.290 nan 0.000 0.498 178 T N -0.609 113.942 114.554 -0.005 0.000 2.918 178 T HA 0.788 5.144 4.350 0.009 0.000 0.283 178 T C 0.210 174.800 174.700 -0.182 0.000 1.001 178 T CA 0.486 62.531 62.100 -0.092 0.000 1.041 178 T CB 2.062 70.914 68.868 -0.027 0.000 1.028 178 T HN 1.667 nan 8.240 nan 0.000 0.511 179 S N 0.148 115.691 115.700 -0.261 0.000 2.550 179 S HA 0.434 4.909 4.470 0.009 0.000 0.270 179 S C -0.919 173.564 174.600 -0.195 0.000 1.145 179 S CA -1.131 56.911 58.200 -0.264 0.000 0.852 179 S CB 0.375 63.441 63.200 -0.222 0.000 1.119 179 S HN 0.906 nan 8.310 nan 0.000 0.465 180 H N 0.514 119.559 119.070 -0.042 0.000 2.771 180 H HA 0.574 5.136 4.556 0.009 0.000 0.364 180 H C 1.141 176.445 175.328 -0.040 0.000 1.133 180 H CA 0.990 57.024 56.048 -0.023 0.000 1.423 180 H CB 0.385 30.149 29.762 0.004 0.000 1.425 180 H HN 1.332 nan 8.280 nan 0.000 0.606 181 G N -0.621 108.238 108.800 0.099 0.000 2.497 181 G HA2 0.047 4.012 3.960 0.009 0.000 0.686 181 G HA3 0.047 4.012 3.960 0.009 0.000 0.686 181 G C 0.251 175.089 174.900 -0.104 0.000 1.288 181 G CA -0.329 44.797 45.100 0.043 0.000 0.899 181 G HN 0.773 nan 8.290 nan 0.000 0.608 182 A N -0.608 122.043 122.820 -0.282 0.000 2.238 182 A HA 0.604 4.930 4.320 0.009 0.000 0.208 182 A C 0.447 177.459 177.584 -0.954 0.000 1.177 182 A CA 0.961 52.585 52.037 -0.688 0.000 0.804 182 A CB -0.432 18.001 19.000 -0.946 0.000 0.823 182 A HN 1.123 nan 8.150 nan 0.000 0.482 183 F N -0.591 119.302 119.950 -0.094 0.000 2.660 183 F HA 0.341 4.873 4.527 0.009 0.000 0.352 183 F C 0.826 176.510 175.800 -0.195 0.000 1.257 183 F CA -0.656 57.281 58.000 -0.106 0.000 1.200 183 F CB 1.026 39.984 39.000 -0.068 0.000 1.473 183 F HN -0.027 nan 8.300 nan 0.000 0.561 184 K N 0.508 120.760 120.400 -0.246 0.000 2.211 184 K HA 0.199 4.524 4.320 0.009 0.000 0.201 184 K C -0.476 175.627 176.600 -0.829 0.000 1.052 184 K CA 0.881 56.786 56.287 -0.637 0.000 0.973 184 K CB 0.346 32.247 32.500 -0.999 0.000 0.766 184 K HN 0.203 nan 8.250 nan 0.000 0.466 185 F N 0.746 120.685 119.950 -0.019 0.000 2.518 185 F HA 0.317 4.849 4.527 0.009 0.000 0.323 185 F C 0.808 176.606 175.800 -0.004 0.000 1.129 185 F CA -1.308 56.671 58.000 -0.035 0.000 0.920 185 F CB 1.769 40.718 39.000 -0.085 0.000 1.160 185 F HN -0.365 nan 8.300 nan 0.000 0.440 186 K N 1.549 122.044 120.400 0.158 0.000 2.020 186 K HA -0.008 4.318 4.320 0.009 0.000 0.212 186 K C 1.464 178.122 176.600 0.097 0.000 1.050 186 K CA 1.744 58.090 56.287 0.098 0.000 0.929 186 K CB -0.250 32.287 32.500 0.062 0.000 0.714 186 K HN 0.874 nan 8.250 nan 0.000 0.443 187 G N -0.653 108.204 108.800 0.096 0.000 3.407 187 G HA2 0.192 4.157 3.960 0.009 0.000 0.187 187 G HA3 0.192 4.157 3.960 0.009 0.000 0.187 187 G C -1.020 173.893 174.900 0.022 0.000 1.262 187 G CA -0.507 44.625 45.100 0.053 0.000 0.808 187 G HN 0.009 nan 8.290 nan 0.000 0.687 188 E N 1.742 121.920 120.200 -0.037 0.000 2.344 188 E HA 0.366 4.722 4.350 0.009 0.000 0.270 188 E C -2.148 174.246 176.600 -0.343 0.000 1.021 188 E CA -1.103 55.221 56.400 -0.126 0.000 0.887 188 E CB 0.985 30.643 29.700 -0.070 0.000 0.997 188 E HN 0.037 nan 8.360 nan 0.000 0.429 189 P HA 0.062 nan 4.420 nan 0.000 0.265 189 P C -1.012 175.654 177.300 -1.057 0.000 1.193 189 P CA 0.136 62.215 63.100 -1.701 0.000 0.765 189 P CB 0.508 31.172 31.700 -1.727 0.000 0.823 190 K N 2.975 122.828 120.400 -0.911 0.000 2.525 190 K HA 0.640 4.966 4.320 0.009 0.000 0.254 190 K C -1.982 174.496 176.600 -0.204 0.000 0.934 190 K CA -0.436 55.679 56.287 -0.285 0.000 0.802 190 K CB 0.958 33.381 32.500 -0.128 0.000 1.295 190 K HN 0.304 nan 8.250 nan 0.000 0.433 191 L N 2.036 123.175 121.223 -0.139 0.000 2.445 191 L HA 0.438 4.784 4.340 0.009 0.000 0.262 191 L C -1.043 175.477 176.870 -0.583 0.000 0.974 191 L CA -1.053 53.561 54.840 -0.378 0.000 0.822 191 L CB 2.292 44.044 42.059 -0.512 0.000 1.339 191 L HN 0.640 nan 8.230 nan 0.000 0.409 192 D N 1.460 121.617 120.400 -0.404 0.000 2.494 192 D HA 0.210 4.855 4.640 0.009 0.000 0.217 192 D C 0.587 176.754 176.300 -0.223 0.000 1.153 192 D CA -0.122 53.737 54.000 -0.234 0.000 0.954 192 D CB 0.409 41.152 40.800 -0.096 0.000 1.034 192 D HN 0.255 nan 8.370 nan 0.000 0.518 193 F N 0.969 120.951 119.950 0.055 0.000 2.502 193 F HA -0.030 4.502 4.527 0.009 0.000 0.298 193 F C 2.250 178.068 175.800 0.030 0.000 1.111 193 F CA 0.338 58.364 58.000 0.042 0.000 1.445 193 F CB 0.051 39.067 39.000 0.027 0.000 1.081 193 F HN 0.272 nan 8.300 nan 0.000 0.558 194 E N 0.629 120.927 120.200 0.164 0.000 2.047 194 E HA -0.143 4.213 4.350 0.009 0.000 0.191 194 E C 2.326 178.968 176.600 0.069 0.000 0.987 194 E CA 0.791 57.252 56.400 0.102 0.000 0.799 194 E CB -0.371 29.373 29.700 0.074 0.000 0.752 194 E HN 0.425 nan 8.360 nan 0.000 0.449 195 R N 0.666 121.192 120.500 0.043 0.000 2.122 195 R HA -0.176 4.169 4.340 0.009 0.000 0.236 195 R C 2.506 178.835 176.300 0.048 0.000 1.129 195 R CA 1.226 57.345 56.100 0.031 0.000 0.925 195 R CB -0.744 29.558 30.300 0.004 0.000 0.850 195 R HN 0.165 nan 8.270 nan 0.000 0.431 196 L N 1.715 122.972 121.223 0.058 0.000 1.976 196 L HA -0.317 4.029 4.340 0.009 0.000 0.223 196 L C 2.260 179.185 176.870 0.091 0.000 1.081 196 L CA 2.029 56.919 54.840 0.084 0.000 0.784 196 L CB -1.024 41.114 42.059 0.132 0.000 0.896 196 L HN 0.379 nan 8.230 nan 0.000 0.438 197 Q N -0.935 118.927 119.800 0.103 0.000 2.135 197 Q HA -0.278 4.068 4.340 0.009 0.000 0.204 197 Q C 2.047 178.088 176.000 0.068 0.000 0.981 197 Q CA 1.944 57.798 55.803 0.084 0.000 0.856 197 Q CB -0.102 28.683 28.738 0.079 0.000 0.902 197 Q HN 0.589 nan 8.270 nan 0.000 0.425 198 E N 0.143 120.381 120.200 0.063 0.000 2.047 198 E HA -0.165 4.190 4.350 0.009 0.000 0.191 198 E C 2.004 178.638 176.600 0.057 0.000 0.987 198 E CA 1.110 57.542 56.400 0.053 0.000 0.799 198 E CB 0.160 29.887 29.700 0.045 0.000 0.752 198 E HN 0.117 nan 8.360 nan 0.000 0.449 199 V N 1.703 121.654 119.914 0.060 0.000 2.252 199 V HA -0.298 3.827 4.120 0.009 0.000 0.249 199 V C 2.552 178.691 176.094 0.074 0.000 1.056 199 V CA 1.897 64.237 62.300 0.067 0.000 1.022 199 V CB -0.616 31.246 31.823 0.066 0.000 0.641 199 V HN 0.224 nan 8.190 nan 0.000 0.445 200 K N 0.126 120.573 120.400 0.078 0.000 2.032 200 K HA -0.202 4.124 4.320 0.009 0.000 0.209 200 K C 2.321 178.975 176.600 0.090 0.000 1.048 200 K CA 1.820 58.161 56.287 0.091 0.000 0.927 200 K CB -0.492 32.066 32.500 0.096 0.000 0.712 200 K HN 0.421 nan 8.250 nan 0.000 0.441 201 R N 0.384 120.929 120.500 0.075 0.000 2.083 201 R HA -0.066 4.279 4.340 0.009 0.000 0.237 201 R C 2.444 178.781 176.300 0.063 0.000 1.137 201 R CA 1.411 57.551 56.100 0.066 0.000 0.951 201 R CB -0.262 30.070 30.300 0.053 0.000 0.851 201 R HN 0.142 nan 8.270 nan 0.000 0.434 202 L N -0.018 121.241 121.223 0.061 0.000 2.201 202 L HA -0.105 4.240 4.340 0.009 0.000 0.212 202 L C 2.333 179.240 176.870 0.062 0.000 1.105 202 L CA 1.722 56.597 54.840 0.058 0.000 0.775 202 L CB -0.439 41.655 42.059 0.059 0.000 0.913 202 L HN 0.512 nan 8.230 nan 0.000 0.440 203 T N -4.634 109.960 114.554 0.067 0.000 2.988 203 T HA 0.005 4.360 4.350 0.009 0.000 0.240 203 T C 1.086 175.811 174.700 0.043 0.000 1.014 203 T CA 0.484 62.620 62.100 0.059 0.000 1.155 203 T CB -0.141 68.767 68.868 0.066 0.000 0.872 203 T HN 0.192 nan 8.240 nan 0.000 0.440 204 N N 1.477 120.212 118.700 0.058 0.000 2.783 204 N HA -0.139 4.607 4.740 0.009 0.000 0.247 204 N C -0.343 175.101 175.510 -0.111 0.000 1.089 204 N CA 0.839 53.934 53.050 0.076 0.000 0.690 204 N CB -2.084 36.456 38.487 0.089 0.000 0.991 204 N HN 0.943 nan 8.380 nan 0.000 0.552 205 I N -4.721 115.724 120.570 -0.210 0.000 3.174 205 I HA 0.769 4.944 4.170 0.009 0.000 0.313 205 I C -2.505 173.403 176.117 -0.349 0.000 1.155 205 I CA -2.613 58.463 61.300 -0.372 0.000 0.977 205 I CB 2.134 40.073 38.000 -0.101 0.000 1.248 205 I HN -0.265 nan 8.210 nan 0.000 0.453 206 P HA 0.232 nan 4.420 nan 0.000 0.264 206 P C -0.945 176.350 177.300 -0.008 0.000 1.193 206 P CA 0.280 63.312 63.100 -0.113 0.000 0.763 206 P CB 0.445 32.058 31.700 -0.144 0.000 0.810 207 L N 2.904 124.122 121.223 -0.007 0.000 2.334 207 L HA 0.581 4.926 4.340 0.009 0.000 0.272 207 L C -0.215 176.642 176.870 -0.022 0.000 1.020 207 L CA -1.158 53.699 54.840 0.028 0.000 0.812 207 L CB 1.813 43.902 42.059 0.049 0.000 1.264 207 L HN 0.045 nan 8.230 nan 0.000 0.439 208 V N 2.899 122.831 119.914 0.030 0.000 2.487 208 V HA 0.325 4.450 4.120 0.009 0.000 0.298 208 V C -0.476 175.662 176.094 0.073 0.000 1.028 208 V CA -0.561 61.737 62.300 -0.003 0.000 0.860 208 V CB 2.134 33.993 31.823 0.060 0.000 0.991 208 V HN 0.408 nan 8.190 nan 0.000 0.427 209 L N 5.604 126.830 121.223 0.006 0.000 2.257 209 L HA 0.513 4.859 4.340 0.009 0.000 0.290 209 L C 0.039 176.925 176.870 0.027 0.000 1.044 209 L CA 0.398 55.269 54.840 0.052 0.000 0.810 209 L CB 0.279 42.359 42.059 0.035 0.000 1.193 209 L HN 0.628 nan 8.230 nan 0.000 0.425 210 H N 3.442 122.519 119.070 0.011 0.000 2.508 210 H HA 0.360 4.922 4.556 0.009 0.000 0.344 210 H C 0.603 175.948 175.328 0.029 0.000 1.192 210 H CA 0.057 56.139 56.048 0.058 0.000 1.290 210 H CB 1.435 31.263 29.762 0.109 0.000 1.571 210 H HN 0.844 nan 8.280 nan 0.000 0.555 211 G N 0.403 109.332 108.800 0.216 0.000 2.338 211 G HA2 -0.242 3.723 3.960 0.009 0.000 0.296 211 G HA3 -0.242 3.723 3.960 0.009 0.000 0.296 211 G C 0.611 175.538 174.900 0.045 0.000 1.040 211 G CA 0.495 45.663 45.100 0.113 0.000 1.004 211 G HN 0.763 nan 8.290 nan 0.000 0.509 212 A N -0.423 122.428 122.820 0.051 0.000 2.387 212 A HA 0.700 5.025 4.320 0.009 0.000 0.234 212 A C 1.466 179.083 177.584 0.055 0.000 1.253 212 A CA 1.066 53.131 52.037 0.048 0.000 0.894 212 A CB 0.271 19.286 19.000 0.026 0.000 0.963 212 A HN 0.858 nan 8.150 nan 0.000 0.508 213 S N -0.288 115.436 115.700 0.039 0.000 2.563 213 S HA 0.307 4.783 4.470 0.009 0.000 0.284 213 S C 1.374 175.990 174.600 0.026 0.000 1.331 213 S CA 0.387 58.611 58.200 0.040 0.000 1.047 213 S CB 1.166 64.370 63.200 0.007 0.000 0.859 213 S HN 0.694 nan 8.310 nan 0.000 0.514 214 A N 2.661 125.503 122.820 0.036 0.000 2.197 214 A HA 0.327 4.652 4.320 0.009 0.000 0.210 214 A C 0.607 178.114 177.584 -0.129 0.000 1.180 214 A CA -0.223 51.780 52.037 -0.057 0.000 0.846 214 A CB -0.185 18.775 19.000 -0.066 0.000 0.884 214 A HN 0.764 nan 8.150 nan 0.000 0.487 215 I N 0.262 120.790 120.570 -0.071 0.000 7.063 215 I HA -0.129 4.047 4.170 0.009 0.000 0.126 215 I C -2.376 173.687 176.117 -0.089 0.000 1.739 215 I CA -0.040 61.208 61.300 -0.086 0.000 2.259 215 I CB -2.745 35.177 38.000 -0.130 0.000 3.408 215 I HN 0.227 nan 8.210 nan 0.000 0.232 216 P HA 0.058 nan 4.420 nan 0.000 0.267 216 P C 0.927 178.245 177.300 0.029 0.000 1.200 216 P CA 0.042 63.152 63.100 0.016 0.000 0.772 216 P CB 0.948 32.812 31.700 0.272 0.000 0.855 217 D N 1.453 121.872 120.400 0.030 0.000 2.158 217 D HA -0.183 4.463 4.640 0.009 0.000 0.197 217 D C 1.677 178.013 176.300 0.059 0.000 0.995 217 D CA 1.470 55.493 54.000 0.038 0.000 0.846 217 D CB -0.491 40.334 40.800 0.043 0.000 0.941 217 D HN 0.528 nan 8.370 nan 0.000 0.456 218 N N 0.875 119.623 118.700 0.081 0.000 2.188 218 N HA -0.119 4.626 4.740 0.009 0.000 0.184 218 N C 1.879 177.435 175.510 0.076 0.000 1.018 218 N CA 0.843 53.938 53.050 0.075 0.000 0.858 218 N CB -0.784 37.749 38.487 0.078 0.000 0.989 218 N HN 0.125 nan 8.380 nan 0.000 0.426 219 V N 1.535 121.498 119.914 0.081 0.000 2.358 219 V HA -0.164 3.962 4.120 0.009 0.000 0.246 219 V C 2.924 179.072 176.094 0.090 0.000 1.047 219 V CA 1.905 64.253 62.300 0.081 0.000 1.035 219 V CB -0.721 31.143 31.823 0.068 0.000 0.658 219 V HN 0.404 nan 8.190 nan 0.000 0.452 220 R N 0.967 121.507 120.500 0.067 0.000 2.075 220 R HA -0.234 4.111 4.340 0.009 0.000 0.232 220 R C 2.297 178.667 176.300 0.116 0.000 1.126 220 R CA 2.144 58.293 56.100 0.081 0.000 0.963 220 R CB -0.330 29.992 30.300 0.036 0.000 0.858 220 R HN 0.444 nan 8.270 nan 0.000 0.435 221 K N 0.407 120.857 120.400 0.084 0.000 2.063 221 K HA -0.108 4.218 4.320 0.009 0.000 0.208 221 K C 2.112 178.758 176.600 0.077 0.000 1.048 221 K CA 2.168 58.498 56.287 0.071 0.000 0.928 221 K CB -0.607 31.926 32.500 0.055 0.000 0.713 221 K HN 0.163 nan 8.250 nan 0.000 0.442 222 S N -1.049 114.705 115.700 0.090 0.000 2.368 222 S HA -0.185 4.290 4.470 0.009 0.000 0.225 222 S C 1.919 176.587 174.600 0.112 0.000 1.030 222 S CA 1.132 59.385 58.200 0.087 0.000 0.999 222 S CB -0.608 62.646 63.200 0.090 0.000 0.844 222 S HN 0.556 nan 8.310 nan 0.000 0.459 223 Y N 1.416 121.734 120.300 0.029 0.000 2.314 223 Y HA 0.179 4.734 4.550 0.009 0.000 0.293 223 Y C 1.795 177.715 175.900 0.034 0.000 1.129 223 Y CA 1.263 59.383 58.100 0.034 0.000 1.201 223 Y CB -0.105 38.375 38.460 0.033 0.000 0.999 223 Y HN 0.250 nan 8.280 nan 0.000 0.541 224 L N -0.728 120.539 121.223 0.074 0.000 2.209 224 L HA -0.096 4.249 4.340 0.009 0.000 0.207 224 L C 1.626 178.476 176.870 -0.032 0.000 1.094 224 L CA 0.859 55.703 54.840 0.007 0.000 0.790 224 L CB -0.375 41.726 42.059 0.069 0.000 0.932 224 L HN 0.026 nan 8.230 nan 0.000 0.447 225 D N 0.632 121.025 120.400 -0.011 0.000 2.264 225 D HA -0.088 4.557 4.640 0.009 0.000 0.208 225 D C 1.930 178.203 176.300 -0.045 0.000 0.966 225 D CA 1.111 55.102 54.000 -0.016 0.000 0.864 225 D CB 0.189 40.991 40.800 0.003 0.000 0.933 225 D HN 0.263 nan 8.370 nan 0.000 0.499 226 A N -0.721 122.047 122.820 -0.087 0.000 2.275 226 A HA 0.479 4.804 4.320 0.009 0.000 0.212 226 A C 1.674 179.169 177.584 -0.149 0.000 1.201 226 A CA 0.841 52.815 52.037 -0.107 0.000 0.843 226 A CB 0.013 18.946 19.000 -0.111 0.000 0.873 226 A HN 0.206 nan 8.150 nan 0.000 0.492 227 G N -1.724 106.980 108.800 -0.159 0.000 2.159 227 G HA2 -0.023 3.942 3.960 0.009 0.000 0.227 227 G HA3 -0.023 3.942 3.960 0.009 0.000 0.227 227 G C 0.785 175.560 174.900 -0.208 0.000 0.986 227 G CA 0.187 45.206 45.100 -0.134 0.000 0.651 227 G HN 1.311 nan 8.290 nan 0.000 0.523 228 G N -0.613 107.917 108.800 -0.450 0.000 2.712 228 G HA2 0.422 4.388 3.960 0.009 0.000 0.258 228 G HA3 0.422 4.388 3.960 0.009 0.000 0.258 228 G C -0.466 174.379 174.900 -0.093 0.000 1.241 228 G CA 0.677 45.377 45.100 -0.667 0.000 0.923 228 G HN 0.465 nan 8.290 nan 0.000 0.548 229 D N -0.529 120.004 120.400 0.221 0.000 2.386 229 D HA 0.266 4.911 4.640 0.009 0.000 0.247 229 D C -0.117 176.379 176.300 0.327 0.000 1.336 229 D CA -0.429 53.707 54.000 0.228 0.000 0.976 229 D CB 0.630 41.523 40.800 0.154 0.000 1.257 229 D HN 0.142 nan 8.370 nan 0.000 0.570 230 L N 3.272 124.663 121.223 0.281 0.000 3.100 230 L HA 0.324 4.670 4.340 0.009 0.000 0.259 230 L C 0.442 177.464 176.870 0.254 0.000 1.316 230 L CA -0.546 54.436 54.840 0.236 0.000 0.992 230 L CB 0.190 42.306 42.059 0.094 0.000 1.390 230 L HN 0.023 nan 8.230 nan 0.000 0.550 231 K N 1.234 121.787 120.400 0.255 0.000 2.405 231 K HA 0.147 4.473 4.320 0.009 0.000 0.276 231 K C 1.219 177.993 176.600 0.291 0.000 1.099 231 K CA 0.955 57.362 56.287 0.199 0.000 1.120 231 K CB 0.111 32.683 32.500 0.120 0.000 0.877 231 K HN 0.491 nan 8.250 nan 0.000 0.472 232 G N 2.350 111.286 108.800 0.228 0.000 2.160 232 G HA2 -0.292 3.674 3.960 0.009 0.000 0.244 232 G HA3 -0.292 3.674 3.960 0.009 0.000 0.244 232 G C -0.096 175.035 174.900 0.385 0.000 1.022 232 G CA 0.310 45.556 45.100 0.244 0.000 0.741 232 G HN 0.642 nan 8.290 nan 0.000 0.508 233 S N -0.574 115.245 115.700 0.198 0.000 2.489 233 S HA 0.750 5.226 4.470 0.009 0.000 0.277 233 S C -0.157 174.374 174.600 -0.115 0.000 1.230 233 S CA -0.336 57.739 58.200 -0.207 0.000 1.053 233 S CB 2.113 64.972 63.200 -0.568 0.000 0.955 233 S HN 0.478 nan 8.310 nan 0.000 0.488 234 K N 1.720 122.057 120.400 -0.105 0.000 2.501 234 K HA 0.638 4.963 4.320 0.009 0.000 0.252 234 K C -0.079 176.484 176.600 -0.061 0.000 0.934 234 K CA -0.835 55.428 56.287 -0.040 0.000 0.797 234 K CB 2.471 35.014 32.500 0.072 0.000 1.270 234 K HN 0.773 nan 8.250 nan 0.000 0.431 235 G N 0.419 109.191 108.800 -0.046 0.000 2.932 235 G HA2 0.473 4.439 3.960 0.009 0.000 0.283 235 G HA3 0.473 4.439 3.960 0.009 0.000 0.283 235 G C -0.794 174.158 174.900 0.085 0.000 1.336 235 G CA -0.652 44.423 45.100 -0.040 0.000 1.056 235 G HN 0.278 nan 8.290 nan 0.000 0.522 236 V N 2.242 122.218 119.914 0.103 0.000 2.446 236 V HA 0.158 4.284 4.120 0.009 0.000 0.276 236 V C -1.803 174.310 176.094 0.031 0.000 1.030 236 V CA -0.812 61.567 62.300 0.133 0.000 1.033 236 V CB 0.739 32.665 31.823 0.171 0.000 0.993 236 V HN 0.453 nan 8.190 nan 0.000 0.477 237 P HA 0.099 nan 4.420 nan 0.000 0.267 237 P C 0.557 177.945 177.300 0.146 0.000 1.200 237 P CA -0.146 62.958 63.100 0.006 0.000 0.772 237 P CB 0.335 32.158 31.700 0.205 0.000 0.855 238 F N 1.018 121.062 119.950 0.157 0.000 2.147 238 F HA -0.230 4.303 4.527 0.009 0.000 0.301 238 F C 2.047 177.921 175.800 0.124 0.000 1.084 238 F CA 1.682 59.755 58.000 0.122 0.000 1.268 238 F CB -1.529 37.518 39.000 0.078 0.000 1.009 238 F HN 0.388 nan 8.300 nan 0.000 0.486 239 E N -0.307 120.068 120.200 0.293 0.000 2.070 239 E HA -0.211 4.144 4.350 0.009 0.000 0.197 239 E C 2.107 178.735 176.600 0.047 0.000 1.004 239 E CA 1.825 58.294 56.400 0.114 0.000 0.805 239 E CB -0.781 28.931 29.700 0.020 0.000 0.744 239 E HN 0.376 nan 8.360 nan 0.000 0.451 240 F N 0.399 120.408 119.950 0.098 0.000 2.146 240 F HA -0.108 4.424 4.527 0.009 0.000 0.298 240 F C 2.090 178.007 175.800 0.195 0.000 1.096 240 F CA 0.742 58.849 58.000 0.179 0.000 1.275 240 F CB -0.292 38.848 39.000 0.233 0.000 1.008 240 F HN -0.037 nan 8.300 nan 0.000 0.480 241 L N -0.263 121.179 121.223 0.366 0.000 2.013 241 L HA -0.312 4.033 4.340 0.009 0.000 0.212 241 L C 2.543 179.517 176.870 0.174 0.000 1.073 241 L CA 1.602 56.598 54.840 0.260 0.000 0.753 241 L CB -0.872 41.344 42.059 0.261 0.000 0.890 241 L HN 0.253 nan 8.230 nan 0.000 0.432 242 Q N -0.389 119.490 119.800 0.131 0.000 2.061 242 Q HA -0.296 4.049 4.340 0.009 0.000 0.204 242 Q C 2.144 178.135 176.000 -0.015 0.000 0.984 242 Q CA 1.912 57.743 55.803 0.047 0.000 0.846 242 Q CB -0.192 28.558 28.738 0.020 0.000 0.902 242 Q HN 0.492 nan 8.270 nan 0.000 0.421 243 E N 0.256 120.396 120.200 -0.099 0.000 2.110 243 E HA -0.161 4.194 4.350 0.009 0.000 0.193 243 E C 1.975 178.510 176.600 -0.108 0.000 0.988 243 E CA 1.228 57.454 56.400 -0.289 0.000 0.804 243 E CB 0.156 29.378 29.700 -0.796 0.000 0.745 243 E HN 0.170 nan 8.360 nan 0.000 0.458 244 S N -0.305 115.482 115.700 0.144 0.000 2.368 244 S HA -0.149 4.326 4.470 0.009 0.000 0.225 244 S C 1.997 176.676 174.600 0.131 0.000 1.030 244 S CA 1.220 59.582 58.200 0.270 0.000 0.999 244 S CB -0.140 63.226 63.200 0.277 0.000 0.844 244 S HN 0.154 nan 8.310 nan 0.000 0.459 245 V N 1.705 121.666 119.914 0.077 0.000 2.515 245 V HA -0.157 3.968 4.120 0.009 0.000 0.250 245 V C 2.151 178.260 176.094 0.025 0.000 1.058 245 V CA 1.595 63.921 62.300 0.043 0.000 1.064 245 V CB -0.628 31.220 31.823 0.042 0.000 0.675 245 V HN 0.349 nan 8.190 nan 0.000 0.461 246 K N 1.053 121.454 120.400 0.002 0.000 2.057 246 K HA -0.045 4.280 4.320 0.009 0.000 0.207 246 K C 2.235 178.839 176.600 0.006 0.000 1.049 246 K CA 1.380 57.656 56.287 -0.017 0.000 0.931 246 K CB -0.918 31.543 32.500 -0.065 0.000 0.714 246 K HN 0.495 nan 8.250 nan 0.000 0.440 247 G N -0.522 108.301 108.800 0.039 0.000 2.450 247 G HA2 -0.087 3.878 3.960 0.009 0.000 0.220 247 G HA3 -0.087 3.878 3.960 0.009 0.000 0.220 247 G C 0.999 175.947 174.900 0.081 0.000 1.130 247 G CA 1.096 46.252 45.100 0.092 0.000 0.760 247 G HN 0.483 nan 8.290 nan 0.000 0.557 248 G N -1.100 107.739 108.800 0.065 0.000 2.273 248 G HA2 -0.166 3.799 3.960 0.009 0.000 0.162 248 G HA3 -0.166 3.799 3.960 0.009 0.000 0.162 248 G C 0.226 175.157 174.900 0.052 0.000 1.006 248 G CA -0.192 44.945 45.100 0.061 0.000 0.704 248 G HN 0.227 nan 8.290 nan 0.000 0.487 249 I N 2.067 122.666 120.570 0.048 0.000 2.668 249 I HA 0.103 4.278 4.170 0.009 0.000 0.285 249 I C 0.713 176.802 176.117 -0.048 0.000 1.168 249 I CA 0.525 61.831 61.300 0.011 0.000 1.424 249 I CB 0.520 38.540 38.000 0.034 0.000 1.377 249 I HN 0.151 nan 8.210 nan 0.000 0.560 250 N N 5.078 123.708 118.700 -0.115 0.000 2.210 250 N HA 0.055 4.800 4.740 0.009 0.000 0.203 250 N C 0.313 175.641 175.510 -0.304 0.000 1.175 250 N CA 0.149 53.074 53.050 -0.209 0.000 0.894 250 N CB 1.400 39.753 38.487 -0.223 0.000 1.041 250 N HN 0.539 nan 8.380 nan 0.000 0.506 251 K N 1.422 121.629 120.400 -0.321 0.000 2.541 251 K HA 0.361 4.687 4.320 0.009 0.000 0.250 251 K C -1.605 174.787 176.600 -0.347 0.000 0.950 251 K CA -0.266 55.742 56.287 -0.465 0.000 0.805 251 K CB 1.956 34.025 32.500 -0.718 0.000 1.166 251 K HN -0.317 nan 8.250 nan 0.000 0.430 252 V N 4.118 123.831 119.914 -0.336 0.000 2.326 252 V HA 0.222 4.347 4.120 0.009 0.000 0.281 252 V C -0.589 175.313 176.094 -0.320 0.000 1.015 252 V CA -1.142 61.010 62.300 -0.247 0.000 0.823 252 V CB 0.969 32.705 31.823 -0.146 0.000 1.009 252 V HN 0.727 nan 8.190 nan 0.000 0.436 253 N N 3.023 121.539 118.700 -0.307 0.000 2.483 253 N HA 0.397 5.143 4.740 0.009 0.000 0.264 253 N C -0.054 175.355 175.510 -0.168 0.000 1.197 253 N CA 0.250 53.119 53.050 -0.301 0.000 0.927 253 N CB 0.846 39.096 38.487 -0.394 0.000 1.065 253 N HN 0.703 nan 8.380 nan 0.000 0.461 254 T N 0.362 114.829 114.554 -0.145 0.000 3.186 254 T HA 0.203 4.558 4.350 0.009 0.000 0.320 254 T C 0.128 174.882 174.700 0.090 0.000 0.955 254 T CA -0.585 61.513 62.100 -0.004 0.000 1.030 254 T CB 1.657 70.550 68.868 0.042 0.000 1.013 254 T HN 0.405 nan 8.240 nan 0.000 0.454 255 D N 1.723 122.160 120.400 0.062 0.000 3.050 255 D HA 0.063 4.708 4.640 0.009 0.000 0.281 255 D C 2.030 178.345 176.300 0.026 0.000 1.246 255 D CA 0.533 54.563 54.000 0.050 0.000 1.073 255 D CB 0.213 41.014 40.800 0.001 0.000 1.382 255 D HN 0.376 nan 8.370 nan 0.000 0.433 256 T N 0.967 115.521 114.554 0.001 0.000 2.699 256 T HA -0.144 4.211 4.350 0.009 0.000 0.268 256 T C 1.012 175.691 174.700 -0.034 0.000 1.036 256 T CA 1.710 63.789 62.100 -0.035 0.000 1.147 256 T CB -0.360 68.472 68.868 -0.060 0.000 0.862 256 T HN 0.159 nan 8.240 nan 0.000 0.446 257 D N 0.714 121.118 120.400 0.006 0.000 2.144 257 D HA -0.035 4.611 4.640 0.009 0.000 0.199 257 D C 2.030 178.358 176.300 0.046 0.000 0.984 257 D CA 0.624 54.639 54.000 0.026 0.000 0.834 257 D CB -0.344 40.503 40.800 0.079 0.000 0.955 257 D HN 0.194 nan 8.370 nan 0.000 0.465 258 L N 0.780 122.041 121.223 0.064 0.000 1.994 258 L HA -0.131 4.214 4.340 0.009 0.000 0.208 258 L C 2.438 179.352 176.870 0.074 0.000 1.071 258 L CA 1.590 56.470 54.840 0.066 0.000 0.745 258 L CB -0.777 41.317 42.059 0.059 0.000 0.892 258 L HN -0.049 nan 8.230 nan 0.000 0.431 259 R N -0.674 119.841 120.500 0.026 0.000 2.096 259 R HA -0.108 4.237 4.340 0.009 0.000 0.235 259 R C 2.292 178.633 176.300 0.069 0.000 1.127 259 R CA 1.285 57.404 56.100 0.032 0.000 0.968 259 R CB -0.525 29.759 30.300 -0.028 0.000 0.861 259 R HN 0.300 nan 8.270 nan 0.000 0.440 260 I N 0.575 121.128 120.570 -0.028 0.000 2.163 260 I HA -0.251 3.925 4.170 0.009 0.000 0.240 260 I C 2.590 178.743 176.117 0.060 0.000 1.081 260 I CA 1.294 62.517 61.300 -0.129 0.000 1.353 260 I CB -0.466 37.383 38.000 -0.251 0.000 1.054 260 I HN 0.216 nan 8.210 nan 0.000 0.407 261 A N 0.540 123.413 122.820 0.088 0.000 1.908 261 A HA -0.276 4.050 4.320 0.009 0.000 0.218 261 A C 2.257 179.949 177.584 0.180 0.000 1.181 261 A CA 1.708 53.822 52.037 0.128 0.000 0.627 261 A CB -1.004 18.060 19.000 0.107 0.000 0.818 261 A HN 0.464 nan 8.150 nan 0.000 0.445 262 F N 0.361 120.349 119.950 0.063 0.000 2.098 262 F HA -0.090 4.442 4.527 0.008 0.000 0.294 262 F C 1.992 177.874 175.800 0.137 0.000 1.107 262 F CA 1.490 59.539 58.000 0.082 0.000 1.234 262 F CB -0.028 38.997 39.000 0.041 0.000 1.002 262 F HN 0.110 nan 8.300 nan 0.000 0.472 263 I N 0.891 121.695 120.570 0.389 0.000 2.454 263 I HA -0.240 3.936 4.170 0.009 0.000 0.254 263 I C 2.689 178.979 176.117 0.289 0.000 1.156 263 I CA 1.315 62.819 61.300 0.340 0.000 1.433 263 I CB -2.122 36.093 38.000 0.359 0.000 1.082 263 I HN 0.268 nan 8.210 nan 0.000 0.432 264 A N 0.785 123.804 122.820 0.332 0.000 1.883 264 A HA -0.196 4.129 4.320 0.009 0.000 0.217 264 A C 2.185 179.831 177.584 0.103 0.000 1.186 264 A CA 1.513 53.707 52.037 0.262 0.000 0.624 264 A CB -0.437 18.734 19.000 0.285 0.000 0.822 264 A HN 0.384 nan 8.150 nan 0.000 0.444 265 E N -0.105 120.128 120.200 0.055 0.000 2.106 265 E HA -0.103 4.252 4.350 0.009 0.000 0.192 265 E C 2.229 178.845 176.600 0.027 0.000 0.984 265 E CA 1.231 57.630 56.400 -0.002 0.000 0.806 265 E CB -0.690 28.972 29.700 -0.064 0.000 0.750 265 E HN 0.417 nan 8.360 nan 0.000 0.458 266 V N 1.720 121.670 119.914 0.060 0.000 2.255 266 V HA -0.285 3.841 4.120 0.009 0.000 0.247 266 V C 2.465 178.701 176.094 0.236 0.000 1.051 266 V CA 1.996 64.430 62.300 0.222 0.000 1.018 266 V CB -0.542 31.419 31.823 0.231 0.000 0.641 266 V HN 0.196 nan 8.190 nan 0.000 0.445 267 R N -0.066 120.520 120.500 0.142 0.000 2.091 267 R HA -0.226 4.119 4.340 0.009 0.000 0.238 267 R C 2.456 178.793 176.300 0.062 0.000 1.136 267 R CA 1.928 58.079 56.100 0.085 0.000 0.959 267 R CB -0.411 29.886 30.300 -0.006 0.000 0.856 267 R HN 0.510 nan 8.270 nan 0.000 0.437 268 K N 0.797 121.219 120.400 0.035 0.000 2.002 268 K HA -0.135 4.190 4.320 0.009 0.000 0.209 268 K C 1.963 178.559 176.600 -0.007 0.000 1.048 268 K CA 1.627 57.915 56.287 0.002 0.000 0.930 268 K CB -0.054 32.439 32.500 -0.012 0.000 0.714 268 K HN -0.006 nan 8.250 nan 0.000 0.438 269 V N 1.459 121.358 119.914 -0.026 0.000 2.469 269 V HA -0.259 3.866 4.120 0.009 0.000 0.251 269 V C 2.450 178.495 176.094 -0.083 0.000 1.064 269 V CA 1.958 64.154 62.300 -0.174 0.000 1.066 269 V CB -0.745 30.799 31.823 -0.465 0.000 0.667 269 V HN 0.518 nan 8.190 nan 0.000 0.461 270 A N 0.365 123.310 122.820 0.210 0.000 1.898 270 A HA -0.194 4.131 4.320 0.009 0.000 0.216 270 A C 2.085 179.738 177.584 0.115 0.000 1.181 270 A CA 1.921 54.132 52.037 0.290 0.000 0.620 270 A CB -0.550 18.628 19.000 0.296 0.000 0.819 270 A HN 0.588 nan 8.150 nan 0.000 0.442 271 N N -0.372 118.365 118.700 0.062 0.000 2.171 271 N HA -0.113 4.633 4.740 0.009 0.000 0.184 271 N C 1.690 177.202 175.510 0.003 0.000 1.021 271 N CA 1.525 54.591 53.050 0.025 0.000 0.854 271 N CB -0.409 38.082 38.487 0.007 0.000 0.994 271 N HN 0.606 nan 8.380 nan 0.000 0.426 272 E N 0.463 120.651 120.200 -0.020 0.000 2.110 272 E HA -0.104 4.252 4.350 0.009 0.000 0.193 272 E C -0.465 176.106 176.600 -0.048 0.000 0.988 272 E CA 1.007 57.381 56.400 -0.043 0.000 0.804 272 E CB 0.107 29.763 29.700 -0.073 0.000 0.745 272 E HN 0.143 nan 8.360 nan 0.000 0.458 273 D N -1.205 119.163 120.400 -0.054 0.000 2.479 273 D HA 0.107 4.752 4.640 0.009 0.000 0.246 273 D C -0.162 176.137 176.300 -0.002 0.000 1.336 273 D CA -0.306 53.662 54.000 -0.052 0.000 0.967 273 D CB 0.747 41.480 40.800 -0.112 0.000 1.275 273 D HN -0.181 nan 8.370 nan 0.000 0.577 274 K N 0.939 121.356 120.400 0.027 0.000 2.366 274 K HA -0.007 4.318 4.320 0.009 0.000 0.198 274 K C 1.376 178.037 176.600 0.102 0.000 1.044 274 K CA 0.470 56.799 56.287 0.069 0.000 0.973 274 K CB 0.151 32.684 32.500 0.054 0.000 0.767 274 K HN 0.412 nan 8.250 nan 0.000 0.475 275 S N -0.093 115.650 115.700 0.073 0.000 2.556 275 S HA 0.020 4.495 4.470 0.009 0.000 0.216 275 S C 0.731 175.376 174.600 0.075 0.000 0.970 275 S CA -0.359 57.908 58.200 0.112 0.000 0.912 275 S CB 0.128 63.362 63.200 0.057 0.000 0.790 275 S HN 0.073 nan 8.310 nan 0.000 0.504 276 Q N 1.608 121.424 119.800 0.027 0.000 2.307 276 Q HA 0.420 4.765 4.340 0.009 0.000 0.259 276 Q C -0.392 175.711 176.000 0.172 0.000 0.998 276 Q CA -0.405 55.344 55.803 -0.091 0.000 0.923 276 Q CB 0.205 28.812 28.738 -0.218 0.000 1.196 276 Q HN 0.580 nan 8.270 nan 0.000 0.416 277 F N 0.407 120.445 119.950 0.146 0.000 2.815 277 F HA 0.422 4.950 4.527 0.003 0.000 0.323 277 F C -0.330 175.562 175.800 0.153 0.000 1.151 277 F CA -1.193 56.931 58.000 0.206 0.000 1.191 277 F CB 0.165 39.227 39.000 0.103 0.000 1.069 277 F HN 0.362 nan 8.300 nan 0.000 0.514 278 D N 1.958 122.372 120.400 0.023 0.000 2.374 278 D HA 0.138 4.783 4.640 0.009 0.000 0.240 278 D C 1.157 177.514 176.300 0.095 0.000 1.229 278 D CA 0.054 54.072 54.000 0.030 0.000 0.895 278 D CB 0.826 41.567 40.800 -0.099 0.000 1.046 278 D HN 0.174 nan 8.370 nan 0.000 0.498 279 L N 4.087 125.362 121.223 0.087 0.000 2.054 279 L HA -0.265 4.080 4.340 0.009 0.000 0.220 279 L C 2.441 179.179 176.870 -0.220 0.000 1.081 279 L CA 1.808 56.578 54.840 -0.116 0.000 0.780 279 L CB -0.457 41.607 42.059 0.009 0.000 0.893 279 L HN 0.464 nan 8.230 nan 0.000 0.438 280 R N -1.024 119.468 120.500 -0.013 0.000 2.127 280 R HA -0.198 4.148 4.340 0.009 0.000 0.238 280 R C 2.223 178.504 176.300 -0.033 0.000 1.134 280 R CA 1.096 57.222 56.100 0.044 0.000 0.975 280 R CB -0.306 30.039 30.300 0.075 0.000 0.865 280 R HN 0.154 nan 8.270 nan 0.000 0.447 281 K N -0.025 120.308 120.400 -0.111 0.000 2.147 281 K HA -0.071 4.254 4.320 0.009 0.000 0.205 281 K C 1.420 177.822 176.600 -0.329 0.000 1.049 281 K CA 1.347 57.498 56.287 -0.226 0.000 0.936 281 K CB -0.067 32.235 32.500 -0.329 0.000 0.722 281 K HN 0.069 nan 8.250 nan 0.000 0.446 282 F N -1.503 118.258 119.950 -0.315 0.000 2.270 282 F HA -0.004 4.526 4.527 0.007 0.000 0.295 282 F C 1.322 177.014 175.800 -0.180 0.000 1.087 282 F CA 0.674 58.469 58.000 -0.342 0.000 1.365 282 F CB 0.047 38.694 39.000 -0.589 0.000 1.056 282 F HN -0.046 nan 8.300 nan 0.000 0.506 283 F N -1.235 118.802 119.950 0.145 0.000 2.714 283 F HA 0.118 4.650 4.527 0.009 0.000 0.294 283 F C 2.288 178.102 175.800 0.023 0.000 1.120 283 F CA -0.125 57.911 58.000 0.060 0.000 1.398 283 F CB -1.372 37.767 39.000 0.232 0.000 1.120 283 F HN -0.224 nan 8.300 nan 0.000 0.589 284 S N 1.221 117.028 115.700 0.178 0.000 2.345 284 S HA -0.090 4.385 4.470 0.009 0.000 0.220 284 S C -0.365 174.260 174.600 0.042 0.000 1.031 284 S CA 1.375 59.638 58.200 0.105 0.000 0.996 284 S CB -1.237 62.002 63.200 0.065 0.000 0.882 284 S HN 0.196 nan 8.310 nan 0.000 0.445 285 P HA 0.003 nan 4.420 nan 0.000 0.216 285 P C 1.318 178.582 177.300 -0.060 0.000 1.150 285 P CA 1.340 64.419 63.100 -0.035 0.000 0.837 285 P CB -0.110 31.552 31.700 -0.063 0.000 0.786 286 A N -0.523 122.209 122.820 -0.146 0.000 1.929 286 A HA -0.209 4.116 4.320 0.009 0.000 0.216 286 A C 2.272 179.794 177.584 -0.104 0.000 1.176 286 A CA 1.280 53.088 52.037 -0.382 0.000 0.628 286 A CB -1.149 17.122 19.000 -1.215 0.000 0.816 286 A HN 0.160 nan 8.150 nan 0.000 0.444 287 Q N -1.079 118.761 119.800 0.067 0.000 2.050 287 Q HA -0.173 4.172 4.340 0.009 0.000 0.202 287 Q C 2.092 178.141 176.000 0.082 0.000 0.980 287 Q CA 1.491 57.396 55.803 0.171 0.000 0.840 287 Q CB -0.335 28.481 28.738 0.129 0.000 0.898 287 Q HN 0.579 nan 8.270 nan 0.000 0.424 288 L N 0.671 121.920 121.223 0.043 0.000 2.042 288 L HA -0.154 4.191 4.340 0.009 0.000 0.210 288 L C 2.086 178.968 176.870 0.020 0.000 1.076 288 L CA 2.228 57.082 54.840 0.022 0.000 0.749 288 L CB -0.791 41.276 42.059 0.012 0.000 0.893 288 L HN 0.121 nan 8.230 nan 0.000 0.432 289 A N -0.977 121.859 122.820 0.027 0.000 1.968 289 A HA -0.119 4.206 4.320 0.009 0.000 0.217 289 A C 2.332 179.947 177.584 0.052 0.000 1.169 289 A CA 1.594 53.653 52.037 0.036 0.000 0.638 289 A CB -0.777 18.246 19.000 0.037 0.000 0.812 289 A HN 0.524 nan 8.150 nan 0.000 0.446 290 L N -0.533 120.742 121.223 0.086 0.000 2.027 290 L HA -0.133 4.213 4.340 0.009 0.000 0.206 290 L C 2.521 179.379 176.870 -0.020 0.000 1.074 290 L CA 2.058 56.943 54.840 0.075 0.000 0.745 290 L CB -0.281 41.873 42.059 0.158 0.000 0.898 290 L HN 0.440 nan 8.230 nan 0.000 0.433 291 K N -0.269 120.116 120.400 -0.026 0.000 2.063 291 K HA -0.227 4.099 4.320 0.009 0.000 0.208 291 K C 1.785 178.335 176.600 -0.082 0.000 1.048 291 K CA 1.890 58.130 56.287 -0.079 0.000 0.928 291 K CB -0.051 32.418 32.500 -0.051 0.000 0.713 291 K HN 0.370 nan 8.250 nan 0.000 0.442 292 N N 0.369 119.046 118.700 -0.039 0.000 2.244 292 N HA -0.113 4.633 4.740 0.009 0.000 0.183 292 N C 1.747 177.239 175.510 -0.029 0.000 1.016 292 N CA 0.941 53.972 53.050 -0.031 0.000 0.866 292 N CB -0.215 38.267 38.487 -0.008 0.000 0.980 292 N HN 0.009 nan 8.380 nan 0.000 0.430 293 V N 0.557 120.462 119.914 -0.016 0.000 2.407 293 V HA -0.137 3.989 4.120 0.009 0.000 0.248 293 V C 2.324 178.397 176.094 -0.035 0.000 1.055 293 V CA 1.062 63.367 62.300 0.009 0.000 1.049 293 V CB -0.391 31.458 31.823 0.043 0.000 0.662 293 V HN 0.064 nan 8.190 nan 0.000 0.455 294 V N -0.310 119.511 119.914 -0.155 0.000 2.358 294 V HA -0.217 3.909 4.120 0.009 0.000 0.246 294 V C 2.410 178.393 176.094 -0.184 0.000 1.047 294 V CA 1.794 63.889 62.300 -0.341 0.000 1.035 294 V CB -0.660 30.753 31.823 -0.684 0.000 0.658 294 V HN 0.532 nan 8.190 nan 0.000 0.452 295 K N -0.302 120.017 120.400 -0.136 0.000 2.057 295 K HA -0.153 4.173 4.320 0.009 0.000 0.206 295 K C 2.216 178.781 176.600 -0.058 0.000 1.050 295 K CA 1.287 57.521 56.287 -0.089 0.000 0.935 295 K CB -0.208 32.245 32.500 -0.078 0.000 0.715 295 K HN 0.397 nan 8.250 nan 0.000 0.439 296 E N 0.848 121.014 120.200 -0.058 0.000 2.051 296 E HA -0.198 4.157 4.350 0.009 0.000 0.192 296 E C 2.042 178.598 176.600 -0.074 0.000 0.991 296 E CA 1.111 57.461 56.400 -0.082 0.000 0.799 296 E CB -0.169 29.471 29.700 -0.100 0.000 0.748 296 E HN 0.096 nan 8.360 nan 0.000 0.449 297 R N 0.627 121.128 120.500 0.003 0.000 2.096 297 R HA -0.005 4.341 4.340 0.009 0.000 0.235 297 R C 2.331 178.688 176.300 0.094 0.000 1.127 297 R CA 1.255 57.404 56.100 0.082 0.000 0.968 297 R CB -0.409 30.032 30.300 0.235 0.000 0.861 297 R HN 0.157 nan 8.270 nan 0.000 0.440 298 M N -0.063 119.595 119.600 0.096 0.000 2.117 298 M HA -0.175 4.310 4.480 0.009 0.000 0.262 298 M C 1.989 178.300 176.300 0.018 0.000 1.065 298 M CA 1.835 57.186 55.300 0.084 0.000 1.114 298 M CB -0.165 32.466 32.600 0.050 0.000 1.361 298 M HN 0.041 nan 8.290 nan 0.000 0.408 299 K N 0.104 120.491 120.400 -0.021 0.000 2.026 299 K HA -0.169 4.156 4.320 0.009 0.000 0.208 299 K C 1.942 178.512 176.600 -0.049 0.000 1.048 299 K CA 1.207 57.465 56.287 -0.048 0.000 0.929 299 K CB -0.537 31.923 32.500 -0.068 0.000 0.713 299 K HN 0.180 nan 8.250 nan 0.000 0.439 300 L N 1.621 122.805 121.223 -0.065 0.000 2.043 300 L HA -0.178 4.167 4.340 0.009 0.000 0.212 300 L C 1.866 178.734 176.870 -0.003 0.000 1.075 300 L CA 1.691 56.491 54.840 -0.067 0.000 0.752 300 L CB -0.288 41.703 42.059 -0.112 0.000 0.891 300 L HN 0.128 nan 8.230 nan 0.000 0.432 301 L N -1.137 120.103 121.223 0.028 0.000 2.418 301 L HA 0.236 4.581 4.340 0.009 0.000 0.218 301 L C 1.624 178.541 176.870 0.079 0.000 1.125 301 L CA 0.583 55.458 54.840 0.058 0.000 0.835 301 L CB -0.627 41.471 42.059 0.065 0.000 0.953 301 L HN 0.542 nan 8.230 nan 0.000 0.454 302 G N -0.677 108.143 108.800 0.033 0.000 2.131 302 G HA2 -0.265 3.700 3.960 0.009 0.000 0.223 302 G HA3 -0.265 3.700 3.960 0.009 0.000 0.223 302 G C 0.901 175.725 174.900 -0.126 0.000 0.990 302 G CA 0.455 45.540 45.100 -0.025 0.000 0.671 302 G HN 0.262 nan 8.290 nan 0.000 0.521 303 S N 0.000 115.695 115.700 -0.009 0.000 2.453 303 S HA 0.359 4.835 4.470 0.009 0.000 0.231 303 S C 1.829 176.357 174.600 -0.119 0.000 1.005 303 S CA 0.930 59.113 58.200 -0.029 0.000 0.949 303 S CB -0.006 63.254 63.200 0.100 0.000 0.774 303 S HN 1.746 nan 8.310 nan 0.000 0.510 304 A N 2.407 125.171 122.820 -0.095 0.000 2.567 304 A HA 0.177 4.502 4.320 0.009 0.000 0.240 304 A C 0.738 178.253 177.584 -0.114 0.000 1.053 304 A CA -0.123 51.863 52.037 -0.084 0.000 0.755 304 A CB -0.262 18.697 19.000 -0.068 0.000 0.978 304 A HN 0.513 nan 8.150 nan 0.000 0.507 305 N N 0.532 119.185 118.700 -0.079 0.000 2.725 305 N HA -0.130 4.615 4.740 0.009 0.000 0.249 305 N C 0.109 175.558 175.510 -0.102 0.000 1.103 305 N CA 1.188 54.194 53.050 -0.072 0.000 0.707 305 N CB -0.335 38.111 38.487 -0.068 0.000 1.043 305 N HN 0.729 nan 8.380 nan 0.000 0.553 306 K N -0.045 120.284 120.400 -0.119 0.000 2.358 306 K HA 0.322 4.648 4.320 0.009 0.000 0.200 306 K C 1.296 177.876 176.600 -0.033 0.000 1.030 306 K CA -0.090 56.116 56.287 -0.134 0.000 1.097 306 K CB 0.874 33.206 32.500 -0.280 0.000 0.862 306 K HN 0.370 nan 8.250 nan 0.000 0.534 307 I N 0.000 120.565 120.570 -0.009 0.000 2.984 307 I HA 0.000 4.175 4.170 0.009 0.000 0.288 307 I CA 0.000 61.317 61.300 0.028 0.000 1.566 307 I CB 0.000 38.031 38.000 0.051 0.000 1.214 307 I HN 0.000 nan 8.210 nan 0.000 0.494