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 3c4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVKGNEILL KAHKEGYGVG AFNFVNFEML NAIFEAGNEE NSPLFIQASE DATA SEQUENCE GAIKYMGIDM AVGMVKIMCE RYPHIPVALH LDHGTTFESC EKAVKAGFTS DATA SEQUENCE VMIDASHHAF EENLELTSKV VKMAHNAGVS VEAELGRXXX XXXXXXXXXX DATA SEQUENCE XXVLVNPKEA 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 L N 5.094 126.327 121.223 0.018 0.000 2.477 2 L HA 0.392 4.737 4.340 0.008 0.000 0.272 2 L C 0.300 177.167 176.870 -0.005 0.000 1.157 2 L CA -0.195 54.640 54.840 -0.009 0.000 0.889 2 L CB 0.357 42.406 42.059 -0.016 0.000 1.158 2 L HN 0.535 nan 8.230 nan 0.000 0.473 3 V N 0.636 120.540 119.914 -0.017 0.000 3.102 3 V HA 0.594 4.718 4.120 0.008 0.000 0.312 3 V C -0.397 175.697 176.094 0.000 0.000 1.135 3 V CA -1.393 60.907 62.300 0.001 0.000 1.022 3 V CB 1.953 33.783 31.823 0.011 0.000 1.056 3 V HN 0.458 nan 8.190 nan 0.000 0.436 4 K N 1.978 122.397 120.400 0.031 0.000 2.382 4 K HA 0.326 4.650 4.320 0.008 0.000 0.275 4 K C 1.441 178.103 176.600 0.103 0.000 1.009 4 K CA 0.353 56.678 56.287 0.064 0.000 0.970 4 K CB 0.744 33.285 32.500 0.068 0.000 0.934 4 K HN 1.051 nan 8.250 nan 0.000 0.479 5 G N 2.764 111.669 108.800 0.175 0.000 2.505 5 G HA2 -0.354 3.611 3.960 0.008 0.000 0.220 5 G HA3 -0.354 3.611 3.960 0.008 0.000 0.220 5 G C 1.157 176.279 174.900 0.370 0.000 1.145 5 G CA 1.074 46.371 45.100 0.327 0.000 0.761 5 G HN 0.753 nan 8.290 nan 0.000 0.571 6 N N 1.178 120.100 118.700 0.371 0.000 2.309 6 N HA -0.073 4.672 4.740 0.008 0.000 0.182 6 N C 1.734 177.336 175.510 0.153 0.000 1.018 6 N CA 1.496 54.727 53.050 0.301 0.000 0.876 6 N CB -0.604 38.031 38.487 0.247 0.000 0.972 6 N HN 0.523 nan 8.380 nan 0.000 0.434 7 E N 0.562 120.837 120.200 0.126 0.000 2.085 7 E HA -0.083 4.271 4.350 0.008 0.000 0.194 7 E C 1.998 178.651 176.600 0.087 0.000 0.994 7 E CA 1.136 57.589 56.400 0.088 0.000 0.801 7 E CB -0.073 29.669 29.700 0.070 0.000 0.743 7 E HN 0.441 nan 8.360 nan 0.000 0.453 8 I N 0.759 121.394 120.570 0.109 0.000 2.333 8 I HA -0.208 3.966 4.170 0.008 0.000 0.246 8 I C 2.315 178.454 176.117 0.038 0.000 1.106 8 I CA 0.782 62.148 61.300 0.111 0.000 1.411 8 I CB -0.067 38.047 38.000 0.190 0.000 1.082 8 I HN 0.085 nan 8.210 nan 0.000 0.420 9 L N 0.120 121.335 121.223 -0.013 0.000 2.240 9 L HA -0.125 4.220 4.340 0.008 0.000 0.211 9 L C 2.435 179.250 176.870 -0.092 0.000 1.106 9 L CA 0.871 55.608 54.840 -0.173 0.000 0.793 9 L CB -0.305 41.503 42.059 -0.419 0.000 0.927 9 L HN 0.276 nan 8.230 nan 0.000 0.446 10 L N 0.020 121.246 121.223 0.005 0.000 2.141 10 L HA -0.208 4.137 4.340 0.008 0.000 0.209 10 L C 2.687 179.589 176.870 0.053 0.000 1.094 10 L CA 1.173 56.053 54.840 0.066 0.000 0.763 10 L CB -0.357 41.751 42.059 0.082 0.000 0.908 10 L HN 0.258 nan 8.230 nan 0.000 0.437 11 K N 0.441 120.849 120.400 0.013 0.000 2.057 11 K HA -0.170 4.155 4.320 0.008 0.000 0.206 11 K C 2.100 178.608 176.600 -0.153 0.000 1.050 11 K CA 1.299 57.594 56.287 0.014 0.000 0.935 11 K CB -0.040 32.518 32.500 0.097 0.000 0.715 11 K HN 0.252 nan 8.250 nan 0.000 0.439 12 A N 0.426 122.999 122.820 -0.411 0.000 1.930 12 A HA -0.197 4.128 4.320 0.008 0.000 0.217 12 A C 1.921 179.201 177.584 -0.505 0.000 1.175 12 A CA 1.817 53.233 52.037 -1.035 0.000 0.627 12 A CB -0.844 17.613 19.000 -0.906 0.000 0.815 12 A HN 0.640 nan 8.150 nan 0.000 0.443 13 H N -0.085 118.801 119.070 -0.307 0.000 2.353 13 H HA -0.028 4.532 4.556 0.007 0.000 0.300 13 H C 1.899 177.156 175.328 -0.118 0.000 1.090 13 H CA 2.243 58.184 56.048 -0.178 0.000 1.327 13 H CB -0.129 29.568 29.762 -0.108 0.000 1.383 13 H HN 0.417 nan 8.280 nan 0.000 0.508 14 K N -0.134 120.099 120.400 -0.279 0.000 2.103 14 K HA -0.068 4.256 4.320 0.008 0.000 0.204 14 K C 1.748 178.252 176.600 -0.160 0.000 1.052 14 K CA 1.630 57.761 56.287 -0.260 0.000 0.945 14 K CB 0.157 32.611 32.500 -0.076 0.000 0.722 14 K HN 0.514 nan 8.250 nan 0.000 0.443 15 E N -0.595 119.554 120.200 -0.086 0.000 2.474 15 E HA 0.075 4.430 4.350 0.008 0.000 0.195 15 E C 0.277 176.917 176.600 0.066 0.000 1.039 15 E CA 0.173 56.604 56.400 0.051 0.000 0.881 15 E CB 0.761 30.614 29.700 0.254 0.000 0.970 15 E HN 0.399 nan 8.360 nan 0.000 0.486 16 G N 1.937 110.692 108.800 -0.076 0.000 2.272 16 G HA2 -0.291 3.674 3.960 0.008 0.000 0.280 16 G HA3 -0.291 3.674 3.960 0.008 0.000 0.280 16 G C -0.329 174.601 174.900 0.050 0.000 1.067 16 G CA 0.937 46.009 45.100 -0.046 0.000 0.902 16 G HN 0.397 nan 8.290 nan 0.000 0.500 17 Y N -1.998 118.286 120.300 -0.028 0.000 2.633 17 Y HA 0.833 5.387 4.550 0.007 0.000 0.339 17 Y C 0.471 176.351 175.900 -0.035 0.000 1.045 17 Y CA -1.657 56.428 58.100 -0.024 0.000 1.098 17 Y CB 0.895 39.342 38.460 -0.021 0.000 1.296 17 Y HN 0.490 nan 8.280 nan 0.000 0.494 18 G N 0.444 109.337 108.800 0.154 0.000 2.388 18 G HA2 0.546 4.510 3.960 0.008 0.000 0.330 18 G HA3 0.546 4.510 3.960 0.008 0.000 0.330 18 G C -1.853 173.097 174.900 0.084 0.000 1.142 18 G CA -0.948 44.164 45.100 0.020 0.000 0.908 18 G HN 0.613 nan 8.290 nan 0.000 0.473 19 V N 1.718 121.595 119.914 -0.061 0.000 2.357 19 V HA 0.557 4.681 4.120 0.008 0.000 0.284 19 V C 1.034 177.009 176.094 -0.199 0.000 1.018 19 V CA -0.642 61.630 62.300 -0.047 0.000 0.841 19 V CB 1.174 32.954 31.823 -0.071 0.000 0.991 19 V HN 0.934 nan 8.190 nan 0.000 0.437 20 G N 3.772 112.456 108.800 -0.194 0.000 2.313 20 G HA2 0.433 4.398 3.960 0.008 0.000 0.250 20 G HA3 0.433 4.398 3.960 0.008 0.000 0.250 20 G C 0.230 174.618 174.900 -0.853 0.000 1.281 20 G CA 0.213 44.929 45.100 -0.641 0.000 0.917 20 G HN 1.115 nan 8.290 nan 0.000 0.501 21 A N 3.138 125.513 122.820 -0.742 0.000 2.444 21 A HA 0.659 4.984 4.320 0.008 0.000 0.332 21 A C -0.514 176.847 177.584 -0.372 0.000 1.430 21 A CA -0.646 51.162 52.037 -0.381 0.000 0.975 21 A CB -0.038 18.799 19.000 -0.272 0.000 1.147 21 A HN 0.558 nan 8.150 nan 0.000 0.524 22 F N 1.843 121.856 119.950 0.106 0.000 2.405 22 F HA 0.304 4.836 4.527 0.007 0.000 0.355 22 F C 0.561 176.454 175.800 0.154 0.000 1.121 22 F CA -0.513 57.540 58.000 0.088 0.000 1.112 22 F CB 1.127 40.151 39.000 0.040 0.000 1.126 22 F HN 0.515 nan 8.300 nan 0.000 0.481 23 N N 3.070 121.940 118.700 0.282 0.000 2.503 23 N HA 0.496 5.241 4.740 0.008 0.000 0.267 23 N C -0.980 174.711 175.510 0.302 0.000 1.214 23 N CA -0.200 52.999 53.050 0.249 0.000 0.959 23 N CB 0.679 39.232 38.487 0.110 0.000 1.142 23 N HN 0.476 nan 8.380 nan 0.000 0.455 24 F N -1.623 118.364 119.950 0.062 0.000 2.613 24 F HA 0.652 5.183 4.527 0.008 0.000 0.310 24 F C -0.351 175.452 175.800 0.005 0.000 1.085 24 F CA -1.042 56.965 58.000 0.012 0.000 0.945 24 F CB 0.803 39.825 39.000 0.037 0.000 1.298 24 F HN 0.186 nan 8.300 nan 0.000 0.455 25 V N 1.906 121.743 119.914 -0.129 0.000 3.451 25 V HA 0.337 4.462 4.120 0.008 0.000 0.288 25 V C -0.900 175.215 176.094 0.035 0.000 1.502 25 V CA 0.851 63.029 62.300 -0.205 0.000 1.026 25 V CB -0.265 31.377 31.823 -0.301 0.000 0.840 25 V HN 1.022 nan 8.190 nan 0.000 0.437 26 N N -2.156 116.638 118.700 0.156 0.000 3.378 26 N HA 0.137 4.882 4.740 0.008 0.000 0.294 26 N C 0.223 175.907 175.510 0.291 0.000 1.544 26 N CA -0.093 53.103 53.050 0.244 0.000 0.872 26 N CB 0.125 38.707 38.487 0.159 0.000 1.670 26 N HN -0.138 nan 8.380 nan 0.000 0.551 27 F N 0.964 120.987 119.950 0.123 0.000 2.102 27 F HA 0.086 4.617 4.527 0.007 0.000 0.298 27 F C 1.861 177.711 175.800 0.083 0.000 1.105 27 F CA 1.901 59.958 58.000 0.095 0.000 1.239 27 F CB -0.257 38.787 39.000 0.072 0.000 0.991 27 F HN 0.614 nan 8.300 nan 0.000 0.474 28 E N 0.453 120.563 120.200 -0.149 0.000 2.070 28 E HA -0.268 4.086 4.350 0.008 0.000 0.197 28 E C 2.307 178.806 176.600 -0.169 0.000 1.004 28 E CA 2.427 58.713 56.400 -0.189 0.000 0.805 28 E CB -0.448 29.323 29.700 0.118 0.000 0.744 28 E HN 0.480 nan 8.360 nan 0.000 0.451 29 M N -0.487 119.018 119.600 -0.159 0.000 2.086 29 M HA -0.145 4.340 4.480 0.008 0.000 0.261 29 M C 2.236 178.506 176.300 -0.050 0.000 1.067 29 M CA 1.026 56.267 55.300 -0.097 0.000 1.116 29 M CB -0.319 32.235 32.600 -0.076 0.000 1.348 29 M HN 0.150 nan 8.290 nan 0.000 0.407 30 L N 1.048 122.238 121.223 -0.054 0.000 2.017 30 L HA -0.212 4.133 4.340 0.008 0.000 0.208 30 L C 2.065 178.891 176.870 -0.072 0.000 1.073 30 L CA 1.976 56.742 54.840 -0.122 0.000 0.745 30 L CB -0.882 41.037 42.059 -0.234 0.000 0.894 30 L HN 0.289 nan 8.230 nan 0.000 0.432 31 N N -0.270 118.257 118.700 -0.289 0.000 2.084 31 N HA -0.171 4.573 4.740 0.008 0.000 0.190 31 N C 1.796 177.248 175.510 -0.095 0.000 1.030 31 N CA 1.709 54.602 53.050 -0.262 0.000 0.849 31 N CB -0.290 37.809 38.487 -0.647 0.000 1.012 31 N HN 0.474 nan 8.380 nan 0.000 0.423 32 A N 0.448 123.203 122.820 -0.108 0.000 1.933 32 A HA -0.065 4.260 4.320 0.008 0.000 0.218 32 A C 2.359 179.878 177.584 -0.108 0.000 1.175 32 A CA 1.154 53.153 52.037 -0.063 0.000 0.628 32 A CB -0.736 18.259 19.000 -0.009 0.000 0.814 32 A HN 0.399 nan 8.150 nan 0.000 0.444 33 I N -2.088 118.407 120.570 -0.125 0.000 2.179 33 I HA -0.237 3.938 4.170 0.008 0.000 0.242 33 I C 2.300 178.251 176.117 -0.276 0.000 1.088 33 I CA 1.375 62.528 61.300 -0.245 0.000 1.357 33 I CB -0.394 37.480 38.000 -0.209 0.000 1.051 33 I HN 0.302 nan 8.210 nan 0.000 0.409 34 F N 1.330 121.117 119.950 -0.271 0.000 2.102 34 F HA -0.197 4.334 4.527 0.007 0.000 0.298 34 F C 2.606 178.105 175.800 -0.501 0.000 1.105 34 F CA 1.581 59.361 58.000 -0.366 0.000 1.239 34 F CB -0.361 38.465 39.000 -0.290 0.000 0.991 34 F HN 0.044 nan 8.300 nan 0.000 0.474 35 E N -0.084 120.019 120.200 -0.162 0.000 2.118 35 E HA -0.236 4.119 4.350 0.008 0.000 0.195 35 E C 2.384 178.880 176.600 -0.173 0.000 0.992 35 E CA 0.988 57.289 56.400 -0.165 0.000 0.804 35 E CB -0.376 29.305 29.700 -0.032 0.000 0.741 35 E HN 0.413 nan 8.360 nan 0.000 0.458 36 A N 1.346 124.053 122.820 -0.190 0.000 1.877 36 A HA -0.113 4.212 4.320 0.008 0.000 0.216 36 A C 2.489 179.949 177.584 -0.206 0.000 1.186 36 A CA 1.792 53.711 52.037 -0.197 0.000 0.620 36 A CB -1.203 17.635 19.000 -0.269 0.000 0.822 36 A HN 0.362 nan 8.150 nan 0.000 0.443 37 G N -0.118 108.519 108.800 -0.273 0.000 2.422 37 G HA2 -0.333 3.632 3.960 0.008 0.000 0.218 37 G HA3 -0.333 3.632 3.960 0.008 0.000 0.218 37 G C 1.490 176.270 174.900 -0.200 0.000 1.146 37 G CA 1.427 46.378 45.100 -0.249 0.000 0.769 37 G HN 0.621 nan 8.290 nan 0.000 0.547 38 N N 0.711 119.259 118.700 -0.252 0.000 2.142 38 N HA -0.069 4.676 4.740 0.008 0.000 0.186 38 N C 2.088 177.594 175.510 -0.006 0.000 1.023 38 N CA 1.545 54.523 53.050 -0.121 0.000 0.852 38 N CB -0.213 38.142 38.487 -0.221 0.000 0.998 38 N HN 0.477 nan 8.380 nan 0.000 0.424 39 E N -0.828 119.343 120.200 -0.047 0.000 2.371 39 E HA -0.011 4.344 4.350 0.008 0.000 0.194 39 E C 0.649 177.234 176.600 -0.024 0.000 1.012 39 E CA 0.511 56.901 56.400 -0.017 0.000 0.860 39 E CB 0.205 29.890 29.700 -0.025 0.000 0.811 39 E HN 0.368 nan 8.360 nan 0.000 0.502 40 E N 0.346 120.519 120.200 -0.046 0.000 2.498 40 E HA 0.070 4.424 4.350 0.008 0.000 0.203 40 E C -0.294 176.285 176.600 -0.035 0.000 1.013 40 E CA -0.165 56.209 56.400 -0.044 0.000 0.927 40 E CB 0.375 30.038 29.700 -0.060 0.000 1.012 40 E HN 0.107 nan 8.360 nan 0.000 0.482 41 N N 1.473 120.163 118.700 -0.017 0.000 2.714 41 N HA -0.167 4.578 4.740 0.008 0.000 0.253 41 N C -0.720 174.774 175.510 -0.027 0.000 1.024 41 N CA 0.938 53.991 53.050 0.004 0.000 0.726 41 N CB -1.199 37.299 38.487 0.018 0.000 0.908 41 N HN 0.090 nan 8.380 nan 0.000 0.542 42 S N 0.189 115.858 115.700 -0.051 0.000 2.503 42 S HA 0.630 5.105 4.470 0.008 0.000 0.301 42 S C -2.504 172.068 174.600 -0.046 0.000 1.087 42 S CA -1.359 56.816 58.200 -0.042 0.000 1.042 42 S CB 2.029 65.211 63.200 -0.029 0.000 1.043 42 S HN 0.013 nan 8.310 nan 0.000 0.489 43 P HA 0.160 nan 4.420 nan 0.000 0.268 43 P C -1.042 176.258 177.300 -0.000 0.000 1.208 43 P CA -0.144 62.959 63.100 0.006 0.000 0.777 43 P CB 0.332 32.081 31.700 0.082 0.000 0.875 44 L N 2.918 124.101 121.223 -0.067 0.000 2.305 44 L HA 0.406 4.750 4.340 0.008 0.000 0.284 44 L C 0.000 176.859 176.870 -0.019 0.000 1.013 44 L CA -0.661 54.118 54.840 -0.102 0.000 0.819 44 L CB 0.725 42.538 42.059 -0.409 0.000 1.227 44 L HN 0.289 nan 8.230 nan 0.000 0.417 45 F N 5.189 125.122 119.950 -0.028 0.000 2.293 45 F HA 0.446 4.978 4.527 0.008 0.000 0.370 45 F C -0.052 175.764 175.800 0.028 0.000 1.090 45 F CA -0.684 57.297 58.000 -0.031 0.000 1.133 45 F CB 0.619 39.560 39.000 -0.099 0.000 1.360 45 F HN 0.194 nan 8.300 nan 0.000 0.489 46 I N 4.845 125.417 120.570 0.004 0.000 2.365 46 I HA 0.287 4.462 4.170 0.008 0.000 0.291 46 I C -0.185 176.105 176.117 0.288 0.000 1.004 46 I CA -0.483 60.897 61.300 0.134 0.000 1.311 46 I CB 1.241 39.227 38.000 -0.022 0.000 1.401 46 I HN 0.526 nan 8.210 nan 0.000 0.491 47 Q N 3.842 123.894 119.800 0.420 0.000 2.342 47 Q HA 0.799 5.144 4.340 0.008 0.000 0.267 47 Q C -0.883 175.345 176.000 0.380 0.000 1.038 47 Q CA -0.892 55.177 55.803 0.444 0.000 0.832 47 Q CB 2.982 31.946 28.738 0.378 0.000 1.323 47 Q HN 0.789 nan 8.270 nan 0.000 0.448 48 A N 1.507 124.515 122.820 0.313 0.000 2.385 48 A HA 0.526 4.851 4.320 0.008 0.000 0.290 48 A C -0.198 177.434 177.584 0.079 0.000 1.094 48 A CA -0.672 51.414 52.037 0.081 0.000 0.729 48 A CB 1.051 20.130 19.000 0.133 0.000 1.194 48 A HN 0.733 nan 8.150 nan 0.000 0.442 49 S N 1.679 117.381 115.700 0.004 0.000 2.608 49 S HA 0.209 4.684 4.470 0.008 0.000 0.261 49 S C 0.675 175.260 174.600 -0.025 0.000 1.314 49 S CA 0.168 58.373 58.200 0.008 0.000 0.992 49 S CB 0.569 63.758 63.200 -0.019 0.000 0.935 49 S HN 0.683 nan 8.310 nan 0.000 0.564 50 E N 1.172 121.359 120.200 -0.023 0.000 2.153 50 E HA -0.069 4.286 4.350 0.008 0.000 0.194 50 E C 2.118 178.701 176.600 -0.029 0.000 0.988 50 E CA 1.018 57.395 56.400 -0.038 0.000 0.811 50 E CB -0.689 28.993 29.700 -0.030 0.000 0.746 50 E HN 0.886 nan 8.360 nan 0.000 0.466 51 G N 1.285 110.066 108.800 -0.032 0.000 2.402 51 G HA2 -0.224 3.740 3.960 0.008 0.000 0.216 51 G HA3 -0.224 3.740 3.960 0.008 0.000 0.216 51 G C 1.703 176.596 174.900 -0.012 0.000 1.162 51 G CA 0.769 45.853 45.100 -0.026 0.000 0.777 51 G HN 0.337 nan 8.290 nan 0.000 0.539 52 A N 0.739 123.527 122.820 -0.053 0.000 1.933 52 A HA 0.062 4.387 4.320 0.008 0.000 0.218 52 A C 2.384 179.966 177.584 -0.003 0.000 1.175 52 A CA 1.209 53.203 52.037 -0.071 0.000 0.628 52 A CB -0.333 18.547 19.000 -0.201 0.000 0.814 52 A HN 0.381 nan 8.150 nan 0.000 0.444 53 I N -0.791 119.771 120.570 -0.012 0.000 2.315 53 I HA -0.220 3.954 4.170 0.008 0.000 0.248 53 I C 2.487 178.623 176.117 0.030 0.000 1.117 53 I CA 1.750 63.061 61.300 0.018 0.000 1.404 53 I CB -0.170 37.827 38.000 -0.006 0.000 1.071 53 I HN 0.284 nan 8.210 nan 0.000 0.419 54 K N 0.860 121.278 120.400 0.030 0.000 2.097 54 K HA -0.248 4.076 4.320 0.008 0.000 0.205 54 K C 2.171 178.807 176.600 0.060 0.000 1.050 54 K CA 1.644 57.951 56.287 0.033 0.000 0.938 54 K CB -0.556 31.961 32.500 0.029 0.000 0.718 54 K HN 0.279 nan 8.250 nan 0.000 0.442 55 Y N 0.191 120.468 120.300 -0.039 0.000 2.133 55 Y HA -0.084 4.470 4.550 0.007 0.000 0.287 55 Y C 1.894 177.781 175.900 -0.022 0.000 1.134 55 Y CA 2.145 60.224 58.100 -0.035 0.000 1.133 55 Y CB -0.033 38.395 38.460 -0.053 0.000 0.987 55 Y HN 0.011 nan 8.280 nan 0.000 0.502 56 M N -0.389 119.244 119.600 0.054 0.000 2.334 56 M HA 0.153 4.638 4.480 0.008 0.000 0.266 56 M C 0.689 176.978 176.300 -0.018 0.000 1.082 56 M CA 1.028 56.324 55.300 -0.006 0.000 1.141 56 M CB -0.144 32.514 32.600 0.096 0.000 1.380 56 M HN 0.374 nan 8.290 nan 0.000 0.440 57 G N 1.051 109.856 108.800 0.008 0.000 3.172 57 G HA2 -0.209 3.756 3.960 0.008 0.000 0.686 57 G HA3 -0.209 3.756 3.960 0.008 0.000 0.686 57 G C 0.062 175.001 174.900 0.064 0.000 1.009 57 G CA -0.494 44.618 45.100 0.019 0.000 0.787 57 G HN 0.443 nan 8.290 nan 0.000 0.559 58 I N 0.922 121.537 120.570 0.075 0.000 2.423 58 I HA -0.184 3.990 4.170 0.008 0.000 0.254 58 I C 2.522 178.729 176.117 0.151 0.000 1.151 58 I CA 2.283 63.668 61.300 0.141 0.000 1.421 58 I CB 0.016 38.083 38.000 0.113 0.000 1.079 58 I HN 0.767 nan 8.210 nan 0.000 0.431 59 D N 0.302 120.758 120.400 0.093 0.000 2.144 59 D HA -0.287 4.358 4.640 0.008 0.000 0.200 59 D C 2.024 178.372 176.300 0.079 0.000 0.978 59 D CA 1.198 55.244 54.000 0.077 0.000 0.833 59 D CB -0.482 40.345 40.800 0.046 0.000 0.961 59 D HN 0.329 nan 8.370 nan 0.000 0.470 60 M N 1.137 120.786 119.600 0.081 0.000 2.236 60 M HA 0.226 4.711 4.480 0.008 0.000 0.266 60 M C 2.101 178.492 176.300 0.152 0.000 1.070 60 M CA 1.254 56.608 55.300 0.090 0.000 1.137 60 M CB -0.418 32.224 32.600 0.069 0.000 1.378 60 M HN 0.066 nan 8.290 nan 0.000 0.426 61 A N -0.543 122.393 122.820 0.194 0.000 1.851 61 A HA -0.134 4.190 4.320 0.008 0.000 0.216 61 A C 2.134 179.864 177.584 0.244 0.000 1.195 61 A CA 2.361 54.587 52.037 0.315 0.000 0.622 61 A CB -1.368 17.811 19.000 0.299 0.000 0.831 61 A HN 0.360 nan 8.150 nan 0.000 0.444 62 V N -0.021 119.976 119.914 0.139 0.000 2.358 62 V HA -0.156 3.968 4.120 0.008 0.000 0.246 62 V C 2.832 178.942 176.094 0.026 0.000 1.047 62 V CA 1.897 64.211 62.300 0.024 0.000 1.035 62 V CB -1.589 30.259 31.823 0.041 0.000 0.658 62 V HN 0.642 nan 8.190 nan 0.000 0.452 63 G N -0.478 108.353 108.800 0.052 0.000 2.446 63 G HA2 -0.297 3.668 3.960 0.008 0.000 0.217 63 G HA3 -0.297 3.668 3.960 0.008 0.000 0.217 63 G C 1.626 176.535 174.900 0.015 0.000 1.168 63 G CA 1.265 46.383 45.100 0.029 0.000 0.771 63 G HN 0.417 nan 8.290 nan 0.000 0.551 64 M N -0.050 119.577 119.600 0.045 0.000 2.159 64 M HA -0.064 4.420 4.480 0.008 0.000 0.263 64 M C 2.708 178.972 176.300 -0.061 0.000 1.063 64 M CA 0.900 56.217 55.300 0.028 0.000 1.110 64 M CB -0.329 32.341 32.600 0.117 0.000 1.374 64 M HN 0.128 nan 8.290 nan 0.000 0.411 65 V N 0.612 120.488 119.914 -0.064 0.000 2.343 65 V HA -0.272 3.853 4.120 0.008 0.000 0.247 65 V C 2.185 178.228 176.094 -0.085 0.000 1.051 65 V CA 1.764 64.008 62.300 -0.095 0.000 1.036 65 V CB -0.700 31.082 31.823 -0.069 0.000 0.654 65 V HN 0.455 nan 8.190 nan 0.000 0.451 66 K N -0.240 120.127 120.400 -0.056 0.000 2.097 66 K HA -0.111 4.214 4.320 0.008 0.000 0.206 66 K C 2.028 178.587 176.600 -0.069 0.000 1.049 66 K CA 1.543 57.804 56.287 -0.043 0.000 0.933 66 K CB -0.288 32.197 32.500 -0.025 0.000 0.717 66 K HN 0.412 nan 8.250 nan 0.000 0.442 67 I N 0.708 121.226 120.570 -0.086 0.000 2.252 67 I HA -0.267 3.907 4.170 0.008 0.000 0.245 67 I C 2.301 178.314 176.117 -0.173 0.000 1.102 67 I CA 0.908 62.148 61.300 -0.101 0.000 1.385 67 I CB -0.177 37.778 38.000 -0.076 0.000 1.064 67 I HN 0.166 nan 8.210 nan 0.000 0.414 68 M N -0.316 119.107 119.600 -0.295 0.000 2.213 68 M HA -0.197 4.288 4.480 0.008 0.000 0.263 68 M C 2.525 178.580 176.300 -0.408 0.000 1.062 68 M CA 1.441 56.394 55.300 -0.578 0.000 1.105 68 M CB -1.509 30.258 32.600 -1.389 0.000 1.385 68 M HN 0.379 nan 8.290 nan 0.000 0.417 69 C N 0.770 119.955 119.300 -0.191 0.000 2.425 69 C HA -0.121 4.344 4.460 0.008 0.000 0.277 69 C C 2.598 177.601 174.990 0.022 0.000 1.280 69 C CA 0.760 59.806 59.018 0.048 0.000 1.744 69 C CB -0.786 26.992 27.740 0.062 0.000 1.989 69 C HN 0.516 nan 8.230 nan 0.000 0.491 70 E N 0.505 120.678 120.200 -0.045 0.000 2.204 70 E HA -0.117 4.238 4.350 0.008 0.000 0.194 70 E C 2.242 178.786 176.600 -0.094 0.000 0.989 70 E CA 0.781 57.152 56.400 -0.048 0.000 0.824 70 E CB -0.360 29.306 29.700 -0.057 0.000 0.756 70 E HN 0.647 nan 8.360 nan 0.000 0.477 71 R N -0.337 120.054 120.500 -0.181 0.000 2.073 71 R HA -0.067 4.278 4.340 0.008 0.000 0.229 71 R C 0.429 176.427 176.300 -0.503 0.000 1.120 71 R CA 0.911 56.763 56.100 -0.412 0.000 0.967 71 R CB 0.062 29.988 30.300 -0.623 0.000 0.862 71 R HN 0.170 nan 8.270 nan 0.000 0.436 72 Y N -0.468 119.870 120.300 0.063 0.000 2.747 72 Y HA 0.295 4.849 4.550 0.007 0.000 0.362 72 Y C -1.937 174.009 175.900 0.076 0.000 1.026 72 Y CA -2.467 55.710 58.100 0.128 0.000 1.135 72 Y CB 1.254 39.765 38.460 0.086 0.000 1.175 72 Y HN 0.002 nan 8.280 nan 0.000 0.643 73 P HA -0.173 nan 4.420 nan 0.000 0.228 73 P C 1.108 178.510 177.300 0.169 0.000 1.151 73 P CA 1.542 64.736 63.100 0.156 0.000 0.770 73 P CB 0.070 31.843 31.700 0.122 0.000 0.786 74 H N -1.887 117.252 119.070 0.116 0.000 2.553 74 H HA 0.218 4.778 4.556 0.007 0.000 0.265 74 H C 0.410 175.789 175.328 0.084 0.000 0.964 74 H CA -0.145 55.956 56.048 0.087 0.000 1.156 74 H CB -0.367 29.443 29.762 0.080 0.000 1.411 74 H HN 0.128 nan 8.280 nan 0.000 0.558 75 I N 3.661 124.044 120.570 -0.312 0.000 2.312 75 I HA 0.255 4.429 4.170 0.008 0.000 0.290 75 I C -2.503 173.562 176.117 -0.086 0.000 1.008 75 I CA -2.280 58.873 61.300 -0.244 0.000 1.226 75 I CB 1.630 39.437 38.000 -0.322 0.000 1.371 75 I HN -0.163 nan 8.210 nan 0.000 0.468 76 P HA 0.098 nan 4.420 nan 0.000 0.267 76 P C -0.810 176.452 177.300 -0.064 0.000 1.209 76 P CA 0.031 63.115 63.100 -0.026 0.000 0.763 76 P CB 0.697 32.399 31.700 0.004 0.000 0.816 77 V N 3.271 123.148 119.914 -0.062 0.000 2.531 77 V HA 0.647 4.772 4.120 0.008 0.000 0.301 77 V C -0.048 175.957 176.094 -0.148 0.000 1.034 77 V CA -0.821 61.408 62.300 -0.119 0.000 0.865 77 V CB 1.843 33.629 31.823 -0.062 0.000 0.995 77 V HN 0.578 nan 8.190 nan 0.000 0.424 78 A N 5.073 127.725 122.820 -0.280 0.000 2.287 78 A HA 0.801 5.126 4.320 0.008 0.000 0.317 78 A C -0.970 176.350 177.584 -0.440 0.000 1.220 78 A CA -0.493 51.286 52.037 -0.430 0.000 0.835 78 A CB 0.940 19.446 19.000 -0.824 0.000 1.180 78 A HN 0.775 nan 8.150 nan 0.000 0.500 79 L N 3.198 124.264 121.223 -0.262 0.000 2.260 79 L HA 0.504 4.849 4.340 0.008 0.000 0.289 79 L C -0.414 176.455 176.870 -0.002 0.000 1.057 79 L CA 0.101 54.805 54.840 -0.227 0.000 0.811 79 L CB 0.296 42.095 42.059 -0.434 0.000 1.184 79 L HN 0.771 nan 8.230 nan 0.000 0.429 80 H N 3.975 123.104 119.070 0.098 0.000 2.529 80 H HA 0.494 5.054 4.556 0.007 0.000 0.348 80 H C -1.136 174.508 175.328 0.526 0.000 1.079 80 H CA -0.868 55.381 56.048 0.335 0.000 1.198 80 H CB 1.468 31.423 29.762 0.321 0.000 1.521 80 H HN 0.624 nan 8.280 nan 0.000 0.514 81 L N 4.654 125.787 121.223 -0.151 0.000 2.325 81 L HA 0.211 4.556 4.340 0.008 0.000 0.284 81 L C -0.516 176.158 176.870 -0.326 0.000 1.089 81 L CA -0.083 54.601 54.840 -0.260 0.000 0.836 81 L CB -0.024 41.778 42.059 -0.427 0.000 1.184 81 L HN 0.697 nan 8.230 nan 0.000 0.444 82 D N 4.194 124.615 120.400 0.034 0.000 2.325 82 D HA 0.166 4.811 4.640 0.008 0.000 0.251 82 D C -0.097 176.339 176.300 0.227 0.000 1.196 82 D CA 0.296 54.429 54.000 0.223 0.000 0.866 82 D CB 0.084 41.053 40.800 0.281 0.000 1.101 82 D HN 0.640 nan 8.370 nan 0.000 0.476 83 H N 1.108 120.247 119.070 0.115 0.000 2.672 83 H HA -0.124 4.437 4.556 0.008 0.000 0.325 83 H C 0.781 176.133 175.328 0.040 0.000 1.158 83 H CA 0.870 56.982 56.048 0.107 0.000 1.134 83 H CB -1.152 28.668 29.762 0.096 0.000 1.553 83 H HN 0.461 nan 8.280 nan 0.000 0.419 84 G N 0.265 109.099 108.800 0.056 0.000 2.432 84 G HA2 0.276 4.241 3.960 0.008 0.000 0.239 84 G HA3 0.276 4.241 3.960 0.008 0.000 0.239 84 G C 1.117 176.054 174.900 0.061 0.000 1.291 84 G CA 0.082 45.187 45.100 0.008 0.000 0.863 84 G HN 0.513 nan 8.290 nan 0.000 0.560 85 T N -2.140 112.447 114.554 0.056 0.000 2.985 85 T HA 0.300 4.655 4.350 0.008 0.000 0.254 85 T C 0.980 175.743 174.700 0.105 0.000 1.021 85 T CA 0.716 62.875 62.100 0.098 0.000 0.957 85 T CB 0.156 69.069 68.868 0.075 0.000 1.047 85 T HN 0.915 nan 8.240 nan 0.000 0.511 86 T N -1.772 112.823 114.554 0.068 0.000 2.864 86 T HA 0.572 4.926 4.350 0.008 0.000 0.299 86 T C 0.271 175.022 174.700 0.085 0.000 1.166 86 T CA -0.890 61.265 62.100 0.092 0.000 1.007 86 T CB 1.379 70.294 68.868 0.078 0.000 1.219 86 T HN -0.076 nan 8.240 nan 0.000 0.506 87 F N 1.532 121.477 119.950 -0.009 0.000 2.134 87 F HA 0.018 4.549 4.527 0.007 0.000 0.299 87 F C 2.075 177.857 175.800 -0.029 0.000 1.097 87 F CA 1.749 59.735 58.000 -0.024 0.000 1.264 87 F CB -0.275 38.709 39.000 -0.028 0.000 1.001 87 F HN 0.707 nan 8.300 nan 0.000 0.479 88 E N -0.153 120.079 120.200 0.053 0.000 2.110 88 E HA -0.189 4.166 4.350 0.008 0.000 0.193 88 E C 2.460 178.971 176.600 -0.149 0.000 0.988 88 E CA 1.338 57.708 56.400 -0.051 0.000 0.804 88 E CB -0.636 29.098 29.700 0.057 0.000 0.745 88 E HN 0.360 nan 8.360 nan 0.000 0.458 89 S N -0.648 114.983 115.700 -0.115 0.000 2.355 89 S HA -0.167 4.307 4.470 0.008 0.000 0.222 89 S C 2.034 176.500 174.600 -0.223 0.000 1.031 89 S CA 1.271 59.386 58.200 -0.141 0.000 0.993 89 S CB -0.507 62.636 63.200 -0.095 0.000 0.859 89 S HN 0.461 nan 8.310 nan 0.000 0.453 90 C N 1.351 120.502 119.300 -0.248 0.000 2.429 90 C HA 0.001 4.466 4.460 0.008 0.000 0.277 90 C C 2.648 177.439 174.990 -0.333 0.000 1.262 90 C CA 1.005 59.852 59.018 -0.285 0.000 1.733 90 C CB -1.454 26.134 27.740 -0.252 0.000 2.010 90 C HN 0.751 nan 8.230 nan 0.000 0.483 91 E N 0.977 120.904 120.200 -0.456 0.000 2.077 91 E HA -0.213 4.141 4.350 0.008 0.000 0.193 91 E C 2.109 178.576 176.600 -0.222 0.000 0.989 91 E CA 1.140 57.295 56.400 -0.408 0.000 0.800 91 E CB -0.049 29.325 29.700 -0.542 0.000 0.746 91 E HN 0.571 nan 8.360 nan 0.000 0.452 92 K N -0.030 120.251 120.400 -0.198 0.000 2.097 92 K HA -0.126 4.199 4.320 0.008 0.000 0.206 92 K C 2.133 178.650 176.600 -0.139 0.000 1.049 92 K CA 1.001 57.209 56.287 -0.132 0.000 0.933 92 K CB -0.118 32.312 32.500 -0.116 0.000 0.717 92 K HN 0.120 nan 8.250 nan 0.000 0.442 93 A N 0.978 123.645 122.820 -0.255 0.000 1.902 93 A HA -0.123 4.202 4.320 0.008 0.000 0.217 93 A C 2.356 179.900 177.584 -0.066 0.000 1.181 93 A CA 1.372 53.171 52.037 -0.396 0.000 0.623 93 A CB -0.624 17.911 19.000 -0.776 0.000 0.818 93 A HN 0.067 nan 8.150 nan 0.000 0.443 94 V N 0.284 120.155 119.914 -0.071 0.000 2.295 94 V HA -0.277 3.848 4.120 0.008 0.000 0.246 94 V C 2.415 178.535 176.094 0.043 0.000 1.049 94 V CA 2.373 64.681 62.300 0.014 0.000 1.024 94 V CB -0.656 31.144 31.823 -0.037 0.000 0.648 94 V HN 0.550 nan 8.190 nan 0.000 0.447 95 K N 0.161 120.565 120.400 0.007 0.000 2.211 95 K HA -0.059 4.266 4.320 0.008 0.000 0.203 95 K C 2.155 178.789 176.600 0.057 0.000 1.050 95 K CA 1.285 57.585 56.287 0.023 0.000 0.945 95 K CB -0.297 32.203 32.500 0.000 0.000 0.732 95 K HN 0.491 nan 8.250 nan 0.000 0.451 96 A N 0.363 123.239 122.820 0.094 0.000 2.016 96 A HA 0.086 4.411 4.320 0.008 0.000 0.217 96 A C 1.584 179.272 177.584 0.172 0.000 1.162 96 A CA 1.425 53.551 52.037 0.148 0.000 0.662 96 A CB -0.072 19.057 19.000 0.214 0.000 0.812 96 A HN 0.423 nan 8.150 nan 0.000 0.450 97 G N -2.926 105.993 108.800 0.199 0.000 2.234 97 G HA2 -0.080 3.885 3.960 0.008 0.000 0.153 97 G HA3 -0.080 3.885 3.960 0.008 0.000 0.153 97 G C -0.077 174.900 174.900 0.128 0.000 1.013 97 G CA -0.340 44.836 45.100 0.126 0.000 0.712 97 G HN 0.179 nan 8.290 nan 0.000 0.491 98 F N 2.031 121.992 119.950 0.019 0.000 2.563 98 F HA 0.380 4.911 4.527 0.007 0.000 0.363 98 F C 2.067 177.878 175.800 0.018 0.000 1.123 98 F CA 1.456 59.468 58.000 0.020 0.000 1.307 98 F CB 1.322 40.325 39.000 0.004 0.000 1.115 98 F HN 0.093 nan 8.300 nan 0.000 0.592 99 T N -2.232 112.400 114.554 0.130 0.000 3.069 99 T HA 0.253 4.607 4.350 0.008 0.000 0.252 99 T C 0.278 175.071 174.700 0.155 0.000 1.053 99 T CA 0.164 62.321 62.100 0.095 0.000 0.964 99 T CB 0.030 68.908 68.868 0.017 0.000 1.005 99 T HN 0.432 nan 8.240 nan 0.000 0.532 100 S N 0.603 116.445 115.700 0.236 0.000 2.543 100 S HA 0.608 5.083 4.470 0.008 0.000 0.273 100 S C -1.423 173.326 174.600 0.248 0.000 1.152 100 S CA -0.479 57.931 58.200 0.350 0.000 0.910 100 S CB 1.595 65.147 63.200 0.586 0.000 1.105 100 S HN 0.869 nan 8.310 nan 0.000 0.465 101 V N 2.766 122.763 119.914 0.138 0.000 2.760 101 V HA 0.735 4.859 4.120 0.008 0.000 0.309 101 V C -0.571 175.511 176.094 -0.020 0.000 1.077 101 V CA -0.857 61.390 62.300 -0.088 0.000 0.910 101 V CB 1.882 33.649 31.823 -0.094 0.000 1.008 101 V HN 0.958 nan 8.190 nan 0.000 0.424 102 M N 5.080 124.613 119.600 -0.112 0.000 2.205 102 M HA 0.645 5.130 4.480 0.008 0.000 0.344 102 M C -1.671 174.637 176.300 0.013 0.000 1.085 102 M CA -0.803 54.536 55.300 0.066 0.000 1.001 102 M CB 1.560 34.281 32.600 0.201 0.000 1.626 102 M HN 0.912 nan 8.290 nan 0.000 0.442 103 I N 5.327 125.922 120.570 0.040 0.000 2.330 103 I HA 0.297 4.472 4.170 0.008 0.000 0.289 103 I C -1.047 175.120 176.117 0.082 0.000 1.001 103 I CA -0.034 61.298 61.300 0.052 0.000 1.193 103 I CB 0.939 38.972 38.000 0.056 0.000 1.345 103 I HN 0.558 nan 8.210 nan 0.000 0.461 104 D N 6.519 126.981 120.400 0.103 0.000 2.428 104 D HA 0.542 5.186 4.640 0.008 0.000 0.221 104 D C -0.115 176.293 176.300 0.179 0.000 1.123 104 D CA -0.159 53.924 54.000 0.138 0.000 0.869 104 D CB 1.124 42.036 40.800 0.187 0.000 1.032 104 D HN 0.598 nan 8.370 nan 0.000 0.506 105 A N 2.771 125.657 122.820 0.110 0.000 2.676 105 A HA 0.177 4.502 4.320 0.008 0.000 0.297 105 A C 1.452 178.980 177.584 -0.093 0.000 1.132 105 A CA -0.045 51.997 52.037 0.010 0.000 0.972 105 A CB -0.215 18.856 19.000 0.117 0.000 1.197 105 A HN 0.429 nan 8.150 nan 0.000 0.524 106 S N 0.325 116.031 115.700 0.009 0.000 2.515 106 S HA -0.149 4.325 4.470 0.008 0.000 0.231 106 S C 1.547 176.137 174.600 -0.017 0.000 0.987 106 S CA 1.055 59.288 58.200 0.055 0.000 0.936 106 S CB -0.796 62.525 63.200 0.201 0.000 0.766 106 S HN 0.824 nan 8.310 nan 0.000 0.528 107 H N -0.585 118.401 119.070 -0.140 0.000 2.548 107 H HA 0.254 4.814 4.556 0.008 0.000 0.265 107 H C 0.206 175.419 175.328 -0.191 0.000 0.969 107 H CA 0.063 55.979 56.048 -0.219 0.000 1.155 107 H CB -0.582 29.002 29.762 -0.296 0.000 1.394 107 H HN 0.423 nan 8.280 nan 0.000 0.570 108 H N 1.126 119.998 119.070 -0.330 0.000 2.495 108 H HA 0.532 5.092 4.556 0.008 0.000 0.350 108 H C 0.284 175.591 175.328 -0.034 0.000 1.202 108 H CA -0.156 55.784 56.048 -0.180 0.000 1.322 108 H CB 1.349 30.972 29.762 -0.231 0.000 1.544 108 H HN 0.365 nan 8.280 nan 0.000 0.565 109 A N 1.342 124.264 122.820 0.170 0.000 2.386 109 A HA 0.014 4.339 4.320 0.008 0.000 0.246 109 A C 1.259 178.953 177.584 0.184 0.000 1.089 109 A CA -0.227 51.907 52.037 0.161 0.000 0.790 109 A CB -0.151 18.932 19.000 0.139 0.000 1.042 109 A HN 0.770 nan 8.150 nan 0.000 0.497 110 F N 0.190 120.192 119.950 0.087 0.000 2.043 110 F HA -0.282 4.250 4.527 0.008 0.000 0.297 110 F C 2.202 178.078 175.800 0.127 0.000 1.118 110 F CA 2.808 60.879 58.000 0.118 0.000 1.202 110 F CB -0.109 38.952 39.000 0.100 0.000 0.965 110 F HN 0.879 nan 8.300 nan 0.000 0.482 111 E N -0.244 120.118 120.200 0.271 0.000 2.058 111 E HA -0.282 4.073 4.350 0.008 0.000 0.194 111 E C 1.982 178.567 176.600 -0.024 0.000 0.997 111 E CA 1.802 58.277 56.400 0.125 0.000 0.801 111 E CB -0.146 29.635 29.700 0.135 0.000 0.746 111 E HN 0.497 nan 8.360 nan 0.000 0.450 112 E N 0.484 120.668 120.200 -0.026 0.000 2.106 112 E HA -0.155 4.200 4.350 0.008 0.000 0.192 112 E C 1.738 178.264 176.600 -0.125 0.000 0.984 112 E CA 1.018 57.345 56.400 -0.122 0.000 0.806 112 E CB -0.266 29.311 29.700 -0.206 0.000 0.750 112 E HN 0.224 nan 8.360 nan 0.000 0.458 113 N N 0.401 119.077 118.700 -0.040 0.000 2.084 113 N HA -0.150 4.594 4.740 0.008 0.000 0.190 113 N C 1.681 177.221 175.510 0.051 0.000 1.030 113 N CA 0.833 53.904 53.050 0.035 0.000 0.849 113 N CB -0.242 38.283 38.487 0.063 0.000 1.012 113 N HN 0.183 nan 8.380 nan 0.000 0.423 114 L N 1.474 122.640 121.223 -0.095 0.000 2.046 114 L HA -0.040 4.305 4.340 0.008 0.000 0.208 114 L C 2.265 178.970 176.870 -0.275 0.000 1.077 114 L CA 1.808 56.423 54.840 -0.375 0.000 0.747 114 L CB -0.902 40.822 42.059 -0.559 0.000 0.896 114 L HN 0.294 nan 8.230 nan 0.000 0.432 115 E N -0.814 119.278 120.200 -0.179 0.000 2.031 115 E HA -0.270 4.085 4.350 0.008 0.000 0.193 115 E C 2.184 178.705 176.600 -0.133 0.000 0.994 115 E CA 1.607 57.918 56.400 -0.148 0.000 0.800 115 E CB -0.272 29.353 29.700 -0.124 0.000 0.752 115 E HN 0.423 nan 8.360 nan 0.000 0.447 116 L N 0.845 122.003 121.223 -0.107 0.000 2.056 116 L HA -0.122 4.222 4.340 0.008 0.000 0.207 116 L C 2.286 179.142 176.870 -0.022 0.000 1.078 116 L CA 2.116 56.921 54.840 -0.059 0.000 0.749 116 L CB -0.884 41.154 42.059 -0.035 0.000 0.901 116 L HN 0.121 nan 8.230 nan 0.000 0.433 117 T N -0.851 113.681 114.554 -0.036 0.000 2.720 117 T HA -0.163 4.192 4.350 0.008 0.000 0.268 117 T C 1.970 176.599 174.700 -0.117 0.000 1.037 117 T CA 1.697 63.774 62.100 -0.038 0.000 1.144 117 T CB -0.329 68.533 68.868 -0.010 0.000 0.864 117 T HN 0.411 nan 8.240 nan 0.000 0.444 118 S N 0.681 116.270 115.700 -0.185 0.000 2.382 118 S HA -0.082 4.393 4.470 0.008 0.000 0.228 118 S C 1.999 176.525 174.600 -0.124 0.000 1.027 118 S CA 1.077 59.161 58.200 -0.193 0.000 0.991 118 S CB -0.199 62.877 63.200 -0.206 0.000 0.823 118 S HN 0.506 nan 8.310 nan 0.000 0.469 119 K N 1.168 121.518 120.400 -0.083 0.000 2.057 119 K HA -0.057 4.267 4.320 0.008 0.000 0.206 119 K C 1.902 178.584 176.600 0.136 0.000 1.050 119 K CA 1.171 57.431 56.287 -0.046 0.000 0.935 119 K CB -0.190 32.220 32.500 -0.150 0.000 0.715 119 K HN 0.168 nan 8.250 nan 0.000 0.439 120 V N 0.885 120.903 119.914 0.174 0.000 2.343 120 V HA -0.217 3.908 4.120 0.008 0.000 0.247 120 V C 2.334 178.439 176.094 0.019 0.000 1.051 120 V CA 1.423 63.826 62.300 0.172 0.000 1.036 120 V CB -0.126 31.746 31.823 0.081 0.000 0.654 120 V HN 0.164 nan 8.190 nan 0.000 0.451 121 V N -0.074 119.782 119.914 -0.095 0.000 2.295 121 V HA -0.310 3.814 4.120 0.008 0.000 0.246 121 V C 2.448 178.375 176.094 -0.278 0.000 1.049 121 V CA 2.406 64.527 62.300 -0.298 0.000 1.024 121 V CB -0.663 30.895 31.823 -0.442 0.000 0.648 121 V HN 0.553 nan 8.190 nan 0.000 0.447 122 K N -0.491 119.827 120.400 -0.137 0.000 2.032 122 K HA -0.245 4.080 4.320 0.008 0.000 0.209 122 K C 2.268 178.892 176.600 0.040 0.000 1.048 122 K CA 1.999 58.257 56.287 -0.049 0.000 0.927 122 K CB -0.226 32.257 32.500 -0.028 0.000 0.712 122 K HN 0.342 nan 8.250 nan 0.000 0.441 123 M N 0.643 120.302 119.600 0.100 0.000 2.099 123 M HA -0.107 4.378 4.480 0.008 0.000 0.262 123 M C 2.070 178.411 176.300 0.069 0.000 1.067 123 M CA 1.982 57.356 55.300 0.123 0.000 1.124 123 M CB -0.631 32.092 32.600 0.206 0.000 1.353 123 M HN 0.214 nan 8.290 nan 0.000 0.410 124 A N -0.342 122.510 122.820 0.054 0.000 1.873 124 A HA -0.206 4.118 4.320 0.008 0.000 0.215 124 A C 1.924 179.611 177.584 0.173 0.000 1.186 124 A CA 1.688 53.776 52.037 0.084 0.000 0.616 124 A CB -1.384 17.666 19.000 0.084 0.000 0.823 124 A HN 0.754 nan 8.150 nan 0.000 0.442 125 H N -1.241 117.834 119.070 0.008 0.000 2.387 125 H HA -0.147 4.415 4.556 0.010 0.000 0.299 125 H C 2.124 177.461 175.328 0.015 0.000 1.099 125 H CA 1.251 57.305 56.048 0.009 0.000 1.315 125 H CB 0.036 29.799 29.762 0.000 0.000 1.380 125 H HN 0.595 nan 8.280 nan 0.000 0.513 126 N N 0.788 119.576 118.700 0.146 0.000 2.364 126 N HA -0.094 4.651 4.740 0.008 0.000 0.183 126 N C 1.409 176.956 175.510 0.062 0.000 1.022 126 N CA 0.949 54.050 53.050 0.085 0.000 0.883 126 N CB 0.068 38.598 38.487 0.071 0.000 0.965 126 N HN 0.275 nan 8.380 nan 0.000 0.438 127 A N -1.206 121.653 122.820 0.065 0.000 2.430 127 A HA 0.507 4.832 4.320 0.008 0.000 0.243 127 A C 1.205 178.815 177.584 0.043 0.000 1.254 127 A CA 0.258 52.324 52.037 0.048 0.000 0.914 127 A CB -0.456 18.569 19.000 0.042 0.000 0.998 127 A HN 0.346 nan 8.150 nan 0.000 0.515 128 G N -0.761 108.063 108.800 0.040 0.000 2.176 128 G HA2 -0.163 3.802 3.960 0.008 0.000 0.252 128 G HA3 -0.163 3.802 3.960 0.008 0.000 0.252 128 G C -0.016 174.901 174.900 0.027 0.000 1.024 128 G CA 0.302 45.410 45.100 0.014 0.000 0.755 128 G HN 0.842 nan 8.290 nan 0.000 0.507 129 V N 0.648 120.596 119.914 0.058 0.000 2.483 129 V HA 0.643 4.768 4.120 0.008 0.000 0.295 129 V C 0.869 177.030 176.094 0.113 0.000 1.035 129 V CA -0.296 62.057 62.300 0.088 0.000 0.896 129 V CB 1.836 33.715 31.823 0.094 0.000 0.986 129 V HN 0.397 nan 8.190 nan 0.000 0.447 130 S N 2.896 118.673 115.700 0.128 0.000 2.603 130 S HA 0.598 5.073 4.470 0.008 0.000 0.268 130 S C -0.287 174.357 174.600 0.073 0.000 1.317 130 S CA -0.471 57.799 58.200 0.116 0.000 1.012 130 S CB 1.468 64.817 63.200 0.249 0.000 0.926 130 S HN 0.500 nan 8.310 nan 0.000 0.539 131 V N 1.600 121.448 119.914 -0.110 0.000 2.709 131 V HA 0.483 4.608 4.120 0.008 0.000 0.308 131 V C -0.217 175.649 176.094 -0.380 0.000 1.062 131 V CA -0.731 61.492 62.300 -0.128 0.000 0.901 131 V CB 1.874 33.665 31.823 -0.053 0.000 1.003 131 V HN 0.904 nan 8.190 nan 0.000 0.425 132 E N 2.538 122.674 120.200 -0.105 0.000 2.212 132 E HA 0.826 5.181 4.350 0.008 0.000 0.268 132 E C -0.804 175.844 176.600 0.080 0.000 0.902 132 E CA -0.487 55.917 56.400 0.007 0.000 0.779 132 E CB 2.192 32.122 29.700 0.384 0.000 1.172 132 E HN 0.906 nan 8.360 nan 0.000 0.409 133 A N 3.392 126.264 122.820 0.086 0.000 2.486 133 A HA 0.623 4.947 4.320 0.008 0.000 0.289 133 A C -1.172 176.414 177.584 0.003 0.000 1.176 133 A CA -0.673 51.423 52.037 0.099 0.000 0.757 133 A CB 1.814 20.967 19.000 0.256 0.000 1.337 133 A HN 0.701 nan 8.150 nan 0.000 0.423 134 E N -0.523 119.648 120.200 -0.049 0.000 2.293 134 E HA 0.624 4.978 4.350 0.008 0.000 0.270 134 E C -2.236 174.261 176.600 -0.172 0.000 0.879 134 E CA -0.541 55.802 56.400 -0.095 0.000 0.756 134 E CB 1.968 31.680 29.700 0.019 0.000 1.208 134 E HN 0.578 nan 8.360 nan 0.000 0.428 135 L N 2.984 124.091 121.223 -0.193 0.000 2.482 135 L HA 0.849 5.194 4.340 0.008 0.000 0.263 135 L C -0.786 175.955 176.870 -0.216 0.000 0.957 135 L CA -0.065 54.626 54.840 -0.249 0.000 0.836 135 L CB 1.985 43.723 42.059 -0.535 0.000 1.324 135 L HN 0.639 nan 8.230 nan 0.000 0.406 136 G N 2.159 110.887 108.800 -0.119 0.000 2.911 136 G HA2 0.686 4.651 3.960 0.008 0.000 0.299 136 G HA3 0.686 4.651 3.960 0.008 0.000 0.299 136 G C -1.141 173.730 174.900 -0.048 0.000 1.283 136 G CA -0.708 44.153 45.100 -0.400 0.000 0.805 136 G HN 0.730 nan 8.290 nan 0.000 0.548 154 L N 2.640 123.826 121.223 -0.062 0.000 2.483 154 L HA 0.351 4.696 4.340 0.008 0.000 0.275 154 L C 0.460 177.241 176.870 -0.148 0.000 1.220 154 L CA 0.010 54.774 54.840 -0.125 0.000 0.833 154 L CB 0.730 42.738 42.059 -0.085 0.000 1.102 154 L HN 0.521 nan 8.230 nan 0.000 0.490 155 V N 2.740 122.537 119.914 -0.195 0.000 2.811 155 V HA 0.031 4.156 4.120 0.008 0.000 0.302 155 V C 0.314 176.352 176.094 -0.094 0.000 1.063 155 V CA -0.287 61.917 62.300 -0.161 0.000 1.088 155 V CB 1.278 32.988 31.823 -0.189 0.000 0.982 155 V HN 0.856 nan 8.190 nan 0.000 0.485 156 N N 6.571 125.233 118.700 -0.062 0.000 2.426 156 N HA 0.319 5.063 4.740 0.008 0.000 0.257 156 N C -1.971 173.517 175.510 -0.036 0.000 1.002 156 N CA -1.633 51.389 53.050 -0.047 0.000 0.942 156 N CB 1.973 40.435 38.487 -0.042 0.000 1.112 156 N HN 0.377 nan 8.380 nan 0.000 0.499 157 P HA -0.185 nan 4.420 nan 0.000 0.216 157 P C 1.037 178.331 177.300 -0.009 0.000 1.157 157 P CA 1.528 64.610 63.100 -0.030 0.000 0.880 157 P CB 0.385 32.063 31.700 -0.037 0.000 0.791 158 K N -0.101 120.289 120.400 -0.017 0.000 2.097 158 K HA -0.125 4.199 4.320 0.008 0.000 0.206 158 K C 1.966 178.566 176.600 -0.000 0.000 1.049 158 K CA 1.363 57.643 56.287 -0.013 0.000 0.933 158 K CB -0.725 31.755 32.500 -0.032 0.000 0.717 158 K HN 0.378 nan 8.250 nan 0.000 0.442 159 E N 0.647 120.840 120.200 -0.012 0.000 2.106 159 E HA -0.104 4.251 4.350 0.008 0.000 0.192 159 E C 2.034 178.769 176.600 0.224 0.000 0.984 159 E CA 0.957 57.367 56.400 0.017 0.000 0.806 159 E CB -0.108 29.576 29.700 -0.027 0.000 0.750 159 E HN 0.277 nan 8.360 nan 0.000 0.458 160 A N 1.574 124.473 122.820 0.131 0.000 1.933 160 A HA -0.256 4.069 4.320 0.008 0.000 0.218 160 A C 2.079 179.770 177.584 0.178 0.000 1.175 160 A CA 1.580 53.698 52.037 0.135 0.000 0.628 160 A CB -0.438 18.578 19.000 0.026 0.000 0.814 160 A HN 0.266 nan 8.150 nan 0.000 0.444 161 E N -0.494 119.775 120.200 0.114 0.000 2.038 161 E HA -0.297 4.058 4.350 0.008 0.000 0.195 161 E C 2.232 178.911 176.600 0.131 0.000 1.000 161 E CA 1.543 57.999 56.400 0.094 0.000 0.803 161 E CB -0.212 29.517 29.700 0.049 0.000 0.750 161 E HN 0.765 nan 8.360 nan 0.000 0.448 162 Q N -0.465 119.433 119.800 0.164 0.000 2.079 162 Q HA -0.190 4.154 4.340 0.008 0.000 0.200 162 Q C 2.083 178.253 176.000 0.283 0.000 0.974 162 Q CA 1.439 57.358 55.803 0.193 0.000 0.840 162 Q CB -0.237 28.605 28.738 0.174 0.000 0.898 162 Q HN 0.364 nan 8.270 nan 0.000 0.430 163 F N 0.301 120.411 119.950 0.267 0.000 2.095 163 F HA -0.242 4.290 4.527 0.008 0.000 0.298 163 F C 1.958 177.770 175.800 0.019 0.000 1.104 163 F CA 1.536 59.610 58.000 0.123 0.000 1.232 163 F CB -0.198 38.847 39.000 0.076 0.000 0.987 163 F HN -0.089 nan 8.300 nan 0.000 0.475 164 V N 0.777 120.837 119.914 0.243 0.000 2.358 164 V HA -0.307 3.817 4.120 0.008 0.000 0.246 164 V C 2.429 178.524 176.094 0.002 0.000 1.047 164 V CA 2.260 64.626 62.300 0.110 0.000 1.035 164 V CB -0.799 31.097 31.823 0.121 0.000 0.658 164 V HN 0.341 nan 8.190 nan 0.000 0.452 165 K N 0.201 120.615 120.400 0.024 0.000 2.057 165 K HA -0.218 4.107 4.320 0.008 0.000 0.207 165 K C 2.039 178.616 176.600 -0.039 0.000 1.049 165 K CA 1.977 58.265 56.287 0.002 0.000 0.931 165 K CB -0.102 32.412 32.500 0.023 0.000 0.714 165 K HN 0.569 nan 8.250 nan 0.000 0.440 166 E N -0.068 120.092 120.200 -0.067 0.000 2.170 166 E HA -0.081 4.274 4.350 0.008 0.000 0.191 166 E C 1.988 178.471 176.600 -0.195 0.000 0.981 166 E CA 1.124 57.460 56.400 -0.106 0.000 0.830 166 E CB 0.245 29.897 29.700 -0.080 0.000 0.775 166 E HN 0.437 nan 8.360 nan 0.000 0.470 167 S N 0.035 115.551 115.700 -0.308 0.000 2.446 167 S HA -0.093 4.381 4.470 0.008 0.000 0.225 167 S C 1.015 175.467 174.600 -0.246 0.000 1.016 167 S CA 0.237 58.209 58.200 -0.379 0.000 0.943 167 S CB 0.122 62.915 63.200 -0.678 0.000 0.786 167 S HN 0.198 nan 8.310 nan 0.000 0.508 168 Q N -0.297 119.410 119.800 -0.156 0.000 2.489 168 Q HA -0.134 4.210 4.340 0.008 0.000 0.259 168 Q C -0.131 175.835 176.000 -0.056 0.000 0.934 168 Q CA 0.558 56.317 55.803 -0.074 0.000 1.131 168 Q CB -2.451 26.247 28.738 -0.067 0.000 1.472 168 Q HN 0.558 nan 8.270 nan 0.000 0.560 169 V N 0.994 120.852 119.914 -0.092 0.000 2.872 169 V HA -0.086 4.039 4.120 0.008 0.000 0.307 169 V C 1.337 177.414 176.094 -0.027 0.000 1.072 169 V CA 0.993 63.255 62.300 -0.064 0.000 1.148 169 V CB 1.120 32.934 31.823 -0.014 0.000 0.954 169 V HN 0.272 nan 8.190 nan 0.000 0.490 170 D N 3.576 123.910 120.400 -0.110 0.000 2.137 170 D HA 0.035 4.680 4.640 0.008 0.000 0.202 170 D C -0.388 175.879 176.300 -0.055 0.000 0.970 170 D CA 1.644 55.566 54.000 -0.130 0.000 0.837 170 D CB 0.194 40.840 40.800 -0.257 0.000 0.981 170 D HN 0.711 nan 8.370 nan 0.000 0.475 171 Y N -0.722 119.610 120.300 0.053 0.000 2.562 171 Y HA 0.609 5.162 4.550 0.007 0.000 0.345 171 Y C -0.912 175.001 175.900 0.021 0.000 1.045 171 Y CA -1.548 56.554 58.100 0.003 0.000 1.028 171 Y CB 1.240 39.681 38.460 -0.033 0.000 1.297 171 Y HN -0.282 nan 8.280 nan 0.000 0.463 172 L N 2.015 123.319 121.223 0.136 0.000 2.381 172 L HA 0.957 5.302 4.340 0.008 0.000 0.268 172 L C -0.872 175.983 176.870 -0.024 0.000 0.997 172 L CA -0.924 53.944 54.840 0.047 0.000 0.818 172 L CB 2.063 44.138 42.059 0.028 0.000 1.310 172 L HN 0.900 nan 8.230 nan 0.000 0.416 173 A N 5.911 128.664 122.820 -0.112 0.000 2.444 173 A HA 0.757 5.082 4.320 0.008 0.000 0.332 173 A C -2.606 174.844 177.584 -0.224 0.000 1.430 173 A CA -1.383 50.503 52.037 -0.252 0.000 0.975 173 A CB -0.421 18.183 19.000 -0.660 0.000 1.147 173 A HN 0.493 nan 8.150 nan 0.000 0.524 174 P HA 0.360 nan 4.420 nan 0.000 0.285 174 P C -0.150 177.026 177.300 -0.208 0.000 1.259 174 P CA -0.239 62.749 63.100 -0.187 0.000 0.794 174 P CB 1.356 32.974 31.700 -0.137 0.000 0.940 175 A N 4.218 126.822 122.820 -0.360 0.000 2.489 175 A HA 0.280 4.604 4.320 0.008 0.000 0.289 175 A C 0.859 178.327 177.584 -0.193 0.000 1.216 175 A CA -0.054 51.737 52.037 -0.411 0.000 0.883 175 A CB -1.319 17.059 19.000 -1.035 0.000 1.110 175 A HN 0.682 nan 8.150 nan 0.000 0.523 176 I N -0.106 120.436 120.570 -0.048 0.000 3.621 176 I HA 0.610 4.785 4.170 0.008 0.000 0.325 176 I C 0.644 176.822 176.117 0.102 0.000 1.554 176 I CA 0.125 61.423 61.300 -0.003 0.000 1.053 176 I CB 0.255 38.242 38.000 -0.022 0.000 1.302 176 I HN 0.693 nan 8.210 nan 0.000 0.518 177 G N 1.551 110.461 108.800 0.184 0.000 2.551 177 G HA2 -0.191 3.774 3.960 0.008 0.000 0.186 177 G HA3 -0.191 3.774 3.960 0.008 0.000 0.186 177 G C 0.345 175.559 174.900 0.523 0.000 1.002 177 G CA -0.009 45.269 45.100 0.296 0.000 0.723 177 G HN 0.552 nan 8.290 nan 0.000 0.481 178 T N -0.517 114.295 114.554 0.431 0.000 2.897 178 T HA 0.603 4.958 4.350 0.008 0.000 0.294 178 T C 0.408 175.248 174.700 0.233 0.000 1.004 178 T CA 0.533 62.803 62.100 0.282 0.000 1.106 178 T CB 1.899 70.845 68.868 0.131 0.000 0.949 178 T HN 0.777 nan 8.240 nan 0.000 0.520 179 S N 2.234 117.793 115.700 -0.234 0.000 2.405 179 S HA 0.308 4.783 4.470 0.008 0.000 0.291 179 S C -0.676 173.867 174.600 -0.096 0.000 1.137 179 S CA -0.446 57.396 58.200 -0.596 0.000 1.061 179 S CB -1.147 61.402 63.200 -1.085 0.000 1.001 179 S HN 1.023 nan 8.310 nan 0.000 0.507 180 H N 2.563 121.609 119.070 -0.041 0.000 3.121 180 H HA 0.502 5.062 4.556 0.008 0.000 0.337 180 H C 0.533 175.884 175.328 0.037 0.000 1.198 180 H CA 0.362 56.425 56.048 0.025 0.000 1.274 180 H CB 0.593 30.429 29.762 0.123 0.000 1.954 180 H HN 0.845 nan 8.280 nan 0.000 0.531 181 G N 2.117 110.450 108.800 -0.778 0.000 2.665 181 G HA2 -0.365 3.600 3.960 0.008 0.000 0.326 181 G HA3 -0.365 3.600 3.960 0.008 0.000 0.326 181 G C 1.059 175.684 174.900 -0.459 0.000 1.231 181 G CA 1.060 45.777 45.100 -0.638 0.000 0.992 181 G HN 1.536 nan 8.290 nan 0.000 0.549 182 A N -0.363 122.041 122.820 -0.693 0.000 2.278 182 A HA 0.639 4.964 4.320 0.008 0.000 0.212 182 A C 0.981 178.162 177.584 -0.672 0.000 1.213 182 A CA 1.114 52.732 52.037 -0.697 0.000 0.840 182 A CB -0.325 18.244 19.000 -0.718 0.000 0.866 182 A HN 0.826 nan 8.150 nan 0.000 0.489 183 F N 0.077 120.061 119.950 0.057 0.000 2.835 183 F HA 0.282 4.814 4.527 0.007 0.000 0.342 183 F C 0.424 176.303 175.800 0.132 0.000 1.202 183 F CA -0.762 57.312 58.000 0.124 0.000 1.240 183 F CB 0.300 39.401 39.000 0.169 0.000 1.005 183 F HN -0.110 nan 8.300 nan 0.000 0.507 184 K N 1.779 122.234 120.400 0.091 0.000 2.319 184 K HA 0.449 4.774 4.320 0.008 0.000 0.265 184 K C -0.592 176.057 176.600 0.081 0.000 1.000 184 K CA 0.042 56.300 56.287 -0.048 0.000 0.943 184 K CB 0.745 33.182 32.500 -0.105 0.000 0.950 184 K HN 0.262 nan 8.250 nan 0.000 0.485 185 F N -1.665 118.319 119.950 0.057 0.000 2.754 185 F HA 0.347 4.879 4.527 0.008 0.000 0.320 185 F C 0.774 176.592 175.800 0.030 0.000 1.156 185 F CA -1.250 56.779 58.000 0.047 0.000 0.950 185 F CB 0.805 39.842 39.000 0.061 0.000 1.388 185 F HN 0.372 nan 8.300 nan 0.000 0.485 186 K N 0.727 121.339 120.400 0.353 0.000 2.078 186 K HA 0.407 4.731 4.320 0.008 0.000 0.203 186 K C 1.044 177.785 176.600 0.235 0.000 1.043 186 K CA 0.634 57.038 56.287 0.194 0.000 0.960 186 K CB -0.643 31.936 32.500 0.133 0.000 0.761 186 K HN 0.765 nan 8.250 nan 0.000 0.448 187 G N 1.505 110.508 108.800 0.339 0.000 2.611 187 G HA2 -0.040 3.925 3.960 0.008 0.000 0.273 187 G HA3 -0.040 3.925 3.960 0.008 0.000 0.273 187 G C -1.130 173.969 174.900 0.332 0.000 1.305 187 G CA -0.532 44.717 45.100 0.248 0.000 1.010 187 G HN 0.376 nan 8.290 nan 0.000 0.509 188 E N 0.880 121.209 120.200 0.214 0.000 2.259 188 E HA 0.195 4.550 4.350 0.008 0.000 0.281 188 E C -1.796 174.978 176.600 0.291 0.000 1.037 188 E CA -1.612 54.908 56.400 0.201 0.000 0.854 188 E CB 0.618 30.384 29.700 0.111 0.000 1.051 188 E HN 0.174 nan 8.360 nan 0.000 0.409 189 P HA -0.030 nan 4.420 nan 0.000 0.265 189 P C -1.062 176.458 177.300 0.368 0.000 1.193 189 P CA 0.437 63.815 63.100 0.463 0.000 0.765 189 P CB 0.560 32.410 31.700 0.250 0.000 0.823 190 K N 3.125 123.730 120.400 0.343 0.000 2.397 190 K HA 0.311 4.636 4.320 0.008 0.000 0.253 190 K C -0.858 175.898 176.600 0.259 0.000 0.932 190 K CA -1.119 55.346 56.287 0.297 0.000 0.795 190 K CB 1.483 34.052 32.500 0.116 0.000 1.159 190 K HN 0.284 nan 8.250 nan 0.000 0.424 191 L N 4.072 125.330 121.223 0.058 0.000 2.418 191 L HA 0.118 4.463 4.340 0.008 0.000 0.274 191 L C -0.194 176.643 176.870 -0.055 0.000 1.135 191 L CA 0.481 55.193 54.840 -0.214 0.000 0.870 191 L CB 0.462 42.025 42.059 -0.826 0.000 1.154 191 L HN 0.542 nan 8.230 nan 0.000 0.462 192 D N 4.375 124.770 120.400 -0.008 0.000 2.470 192 D HA -0.062 4.582 4.640 0.008 0.000 0.226 192 D C 0.909 177.215 176.300 0.011 0.000 1.196 192 D CA 0.064 54.066 54.000 0.003 0.000 0.979 192 D CB 0.019 40.808 40.800 -0.018 0.000 1.059 192 D HN 0.590 nan 8.370 nan 0.000 0.515 193 F N 3.004 122.894 119.950 -0.101 0.000 2.102 193 F HA -0.173 4.358 4.527 0.008 0.000 0.298 193 F C 1.926 177.686 175.800 -0.067 0.000 1.105 193 F CA 1.351 59.293 58.000 -0.097 0.000 1.239 193 F CB 0.380 39.323 39.000 -0.096 0.000 0.991 193 F HN 0.255 nan 8.300 nan 0.000 0.474 194 E N 0.194 120.400 120.200 0.009 0.000 2.106 194 E HA -0.221 4.134 4.350 0.008 0.000 0.192 194 E C 2.350 178.872 176.600 -0.130 0.000 0.984 194 E CA 0.936 57.290 56.400 -0.076 0.000 0.806 194 E CB -0.529 29.186 29.700 0.025 0.000 0.750 194 E HN 0.457 nan 8.360 nan 0.000 0.458 195 R N 0.612 121.053 120.500 -0.097 0.000 2.075 195 R HA -0.129 4.216 4.340 0.008 0.000 0.232 195 R C 2.436 178.654 176.300 -0.136 0.000 1.126 195 R CA 0.887 56.929 56.100 -0.097 0.000 0.963 195 R CB -0.264 29.993 30.300 -0.073 0.000 0.858 195 R HN 0.116 nan 8.270 nan 0.000 0.435 196 L N 1.416 122.529 121.223 -0.183 0.000 2.012 196 L HA -0.192 4.152 4.340 0.008 0.000 0.210 196 L C 2.061 178.781 176.870 -0.250 0.000 1.073 196 L CA 1.839 56.552 54.840 -0.211 0.000 0.748 196 L CB -0.583 41.326 42.059 -0.250 0.000 0.891 196 L HN 0.245 nan 8.230 nan 0.000 0.431 197 Q N -0.692 118.887 119.800 -0.367 0.000 2.124 197 Q HA -0.270 4.075 4.340 0.008 0.000 0.202 197 Q C 2.216 178.115 176.000 -0.168 0.000 0.977 197 Q CA 1.962 57.576 55.803 -0.315 0.000 0.850 197 Q CB -0.162 28.343 28.738 -0.388 0.000 0.901 197 Q HN 0.697 nan 8.270 nan 0.000 0.429 198 E N -0.049 120.068 120.200 -0.137 0.000 2.047 198 E HA -0.165 4.189 4.350 0.008 0.000 0.191 198 E C 1.989 178.549 176.600 -0.067 0.000 0.987 198 E CA 1.094 57.444 56.400 -0.084 0.000 0.799 198 E CB 0.196 29.854 29.700 -0.069 0.000 0.752 198 E HN 0.123 nan 8.360 nan 0.000 0.449 199 V N 1.323 121.191 119.914 -0.077 0.000 2.287 199 V HA -0.267 3.858 4.120 0.008 0.000 0.248 199 V C 2.457 178.524 176.094 -0.044 0.000 1.053 199 V CA 2.110 64.376 62.300 -0.057 0.000 1.027 199 V CB -0.541 31.240 31.823 -0.070 0.000 0.646 199 V HN 0.197 nan 8.190 nan 0.000 0.447 200 K N 0.633 120.996 120.400 -0.062 0.000 2.063 200 K HA -0.198 4.126 4.320 0.008 0.000 0.208 200 K C 2.291 178.886 176.600 -0.009 0.000 1.048 200 K CA 1.729 57.996 56.287 -0.033 0.000 0.928 200 K CB -0.422 32.044 32.500 -0.057 0.000 0.713 200 K HN 0.325 nan 8.250 nan 0.000 0.442 201 R N -0.187 120.295 120.500 -0.029 0.000 2.096 201 R HA -0.035 4.309 4.340 0.008 0.000 0.235 201 R C 2.088 178.387 176.300 -0.001 0.000 1.127 201 R CA 1.507 57.598 56.100 -0.015 0.000 0.968 201 R CB -0.148 30.134 30.300 -0.031 0.000 0.861 201 R HN 0.232 nan 8.270 nan 0.000 0.440 202 L N -0.545 120.674 121.223 -0.006 0.000 2.162 202 L HA -0.038 4.306 4.340 0.008 0.000 0.205 202 L C 2.511 179.390 176.870 0.014 0.000 1.086 202 L CA 1.465 56.307 54.840 0.004 0.000 0.778 202 L CB -0.314 41.746 42.059 0.001 0.000 0.928 202 L HN 0.391 nan 8.230 nan 0.000 0.446 203 T N -4.379 110.183 114.554 0.013 0.000 2.976 203 T HA -0.047 4.307 4.350 0.008 0.000 0.257 203 T C 1.168 175.870 174.700 0.003 0.000 1.051 203 T CA 0.549 62.658 62.100 0.016 0.000 1.141 203 T CB -0.208 68.669 68.868 0.016 0.000 0.881 203 T HN 0.234 nan 8.240 nan 0.000 0.461 204 N N 1.532 120.240 118.700 0.013 0.000 2.727 204 N HA -0.149 4.596 4.740 0.008 0.000 0.249 204 N C -0.316 175.109 175.510 -0.141 0.000 1.048 204 N CA 0.947 54.018 53.050 0.035 0.000 0.714 204 N CB -2.001 36.522 38.487 0.060 0.000 0.959 204 N HN 0.952 nan 8.380 nan 0.000 0.544 205 I N -4.702 115.734 120.570 -0.222 0.000 3.042 205 I HA 0.754 4.929 4.170 0.008 0.000 0.310 205 I C -2.500 173.400 176.117 -0.362 0.000 1.117 205 I CA -2.666 58.411 61.300 -0.372 0.000 1.003 205 I CB 2.210 40.139 38.000 -0.117 0.000 1.228 205 I HN -0.270 nan 8.210 nan 0.000 0.443 206 P HA 0.240 nan 4.420 nan 0.000 0.264 206 P C -0.993 176.284 177.300 -0.039 0.000 1.193 206 P CA 0.294 63.322 63.100 -0.119 0.000 0.763 206 P CB 0.451 32.087 31.700 -0.107 0.000 0.810 207 L N 2.873 124.066 121.223 -0.051 0.000 2.334 207 L HA 0.593 4.937 4.340 0.008 0.000 0.272 207 L C -0.166 176.659 176.870 -0.075 0.000 1.020 207 L CA -1.136 53.679 54.840 -0.043 0.000 0.812 207 L CB 1.795 43.827 42.059 -0.045 0.000 1.264 207 L HN 0.056 nan 8.230 nan 0.000 0.439 208 V N 2.577 122.457 119.914 -0.057 0.000 2.680 208 V HA 0.421 4.546 4.120 0.008 0.000 0.309 208 V C -0.638 175.450 176.094 -0.009 0.000 1.052 208 V CA -0.646 61.626 62.300 -0.048 0.000 0.908 208 V CB 2.311 34.142 31.823 0.015 0.000 1.001 208 V HN 0.408 nan 8.190 nan 0.000 0.431 209 L N 4.503 125.759 121.223 0.055 0.000 2.305 209 L HA 0.575 4.920 4.340 0.008 0.000 0.284 209 L C -0.362 176.627 176.870 0.199 0.000 1.013 209 L CA 0.264 55.161 54.840 0.095 0.000 0.819 209 L CB 0.763 42.873 42.059 0.086 0.000 1.227 209 L HN 0.692 nan 8.230 nan 0.000 0.417 210 H N 3.253 122.245 119.070 -0.130 0.000 2.573 210 H HA 0.468 5.028 4.556 0.007 0.000 0.351 210 H C 0.635 175.741 175.328 -0.371 0.000 1.163 210 H CA -0.634 55.219 56.048 -0.326 0.000 1.205 210 H CB 1.764 31.178 29.762 -0.580 0.000 1.605 210 H HN 0.857 nan 8.280 nan 0.000 0.525 211 G N 1.039 109.675 108.800 -0.274 0.000 2.249 211 G HA2 -0.277 3.688 3.960 0.008 0.000 0.273 211 G HA3 -0.277 3.688 3.960 0.008 0.000 0.273 211 G C 0.259 175.106 174.900 -0.088 0.000 1.036 211 G CA 0.361 45.414 45.100 -0.077 0.000 0.824 211 G HN 0.775 nan 8.290 nan 0.000 0.504 212 A N 0.177 122.940 122.820 -0.094 0.000 3.232 212 A HA 0.734 5.058 4.320 0.008 0.000 0.312 212 A C 0.718 178.244 177.584 -0.096 0.000 1.185 212 A CA 0.843 52.797 52.037 -0.138 0.000 1.011 212 A CB 0.189 19.164 19.000 -0.042 0.000 1.096 212 A HN 1.468 nan 8.150 nan 0.000 0.543 213 S N 1.223 116.862 115.700 -0.102 0.000 2.488 213 S HA 0.490 4.965 4.470 0.008 0.000 0.278 213 S C 0.347 174.902 174.600 -0.075 0.000 1.259 213 S CA 0.300 58.461 58.200 -0.066 0.000 1.061 213 S CB 0.316 63.474 63.200 -0.070 0.000 0.910 213 S HN 1.245 nan 8.310 nan 0.000 0.491 214 A N 6.746 129.556 122.820 -0.016 0.000 2.802 214 A HA 0.463 4.787 4.320 0.008 0.000 0.344 214 A C 0.079 177.625 177.584 -0.063 0.000 1.215 214 A CA -0.690 51.318 52.037 -0.048 0.000 0.821 214 A CB -0.185 18.866 19.000 0.085 0.000 1.099 214 A HN 0.892 nan 8.150 nan 0.000 0.479 215 I N 2.804 123.312 120.570 -0.104 0.000 2.671 215 I HA 0.063 4.238 4.170 0.008 0.000 0.285 215 I C -1.969 174.066 176.117 -0.136 0.000 1.148 215 I CA -1.115 60.140 61.300 -0.075 0.000 1.386 215 I CB 0.358 38.309 38.000 -0.081 0.000 1.406 215 I HN 0.348 nan 8.210 nan 0.000 0.540 216 P HA 0.016 nan 4.420 nan 0.000 0.267 216 P C 0.252 177.552 177.300 -0.000 0.000 1.200 216 P CA -0.151 62.972 63.100 0.038 0.000 0.772 216 P CB 0.632 32.495 31.700 0.272 0.000 0.855 217 D N 1.556 121.954 120.400 -0.004 0.000 2.116 217 D HA -0.189 4.455 4.640 0.008 0.000 0.193 217 D C 1.570 177.892 176.300 0.038 0.000 0.998 217 D CA 1.554 55.557 54.000 0.006 0.000 0.836 217 D CB -0.587 40.224 40.800 0.020 0.000 0.951 217 D HN 0.514 nan 8.370 nan 0.000 0.449 218 N N 1.087 119.825 118.700 0.063 0.000 2.166 218 N HA -0.131 4.614 4.740 0.008 0.000 0.186 218 N C 1.891 177.441 175.510 0.068 0.000 1.019 218 N CA 0.972 54.060 53.050 0.062 0.000 0.856 218 N CB -0.839 37.688 38.487 0.067 0.000 0.993 218 N HN 0.148 nan 8.380 nan 0.000 0.426 219 V N 1.294 121.253 119.914 0.075 0.000 2.307 219 V HA -0.158 3.967 4.120 0.008 0.000 0.245 219 V C 2.895 179.043 176.094 0.090 0.000 1.045 219 V CA 1.844 64.194 62.300 0.083 0.000 1.024 219 V CB -0.735 31.133 31.823 0.076 0.000 0.651 219 V HN 0.351 nan 8.190 nan 0.000 0.449 220 R N 0.520 121.055 120.500 0.058 0.000 2.083 220 R HA -0.235 4.109 4.340 0.008 0.000 0.237 220 R C 2.449 178.810 176.300 0.100 0.000 1.137 220 R CA 2.238 58.377 56.100 0.065 0.000 0.951 220 R CB -0.322 29.989 30.300 0.019 0.000 0.851 220 R HN 0.521 nan 8.270 nan 0.000 0.434 221 K N -0.110 120.332 120.400 0.070 0.000 2.032 221 K HA -0.159 4.165 4.320 0.008 0.000 0.209 221 K C 2.161 178.803 176.600 0.070 0.000 1.048 221 K CA 1.933 58.256 56.287 0.060 0.000 0.927 221 K CB -0.329 32.196 32.500 0.042 0.000 0.712 221 K HN 0.134 nan 8.250 nan 0.000 0.441 222 S N -0.433 115.316 115.700 0.081 0.000 2.359 222 S HA -0.225 4.249 4.470 0.008 0.000 0.224 222 S C 1.920 176.579 174.600 0.097 0.000 1.035 222 S CA 1.372 59.618 58.200 0.076 0.000 1.018 222 S CB -0.524 62.725 63.200 0.083 0.000 0.876 222 S HN 0.553 nan 8.310 nan 0.000 0.448 223 Y N 1.502 121.816 120.300 0.023 0.000 2.200 223 Y HA 0.065 4.620 4.550 0.008 0.000 0.290 223 Y C 1.975 177.888 175.900 0.021 0.000 1.137 223 Y CA 1.622 59.738 58.100 0.028 0.000 1.163 223 Y CB -0.219 38.260 38.460 0.032 0.000 0.988 223 Y HN 0.249 nan 8.280 nan 0.000 0.518 224 L N -0.549 120.751 121.223 0.128 0.000 2.072 224 L HA -0.182 4.162 4.340 0.008 0.000 0.205 224 L C 1.911 178.770 176.870 -0.017 0.000 1.079 224 L CA 1.277 56.148 54.840 0.051 0.000 0.752 224 L CB -0.558 41.549 42.059 0.080 0.000 0.906 224 L HN 0.118 nan 8.230 nan 0.000 0.436 225 D N 0.674 121.071 120.400 -0.006 0.000 2.182 225 D HA -0.148 4.497 4.640 0.008 0.000 0.201 225 D C 1.952 178.222 176.300 -0.050 0.000 0.986 225 D CA 1.396 55.384 54.000 -0.020 0.000 0.847 225 D CB 0.005 40.801 40.800 -0.006 0.000 0.942 225 D HN 0.284 nan 8.370 nan 0.000 0.467 226 A N -0.512 122.255 122.820 -0.088 0.000 2.276 226 A HA 0.431 4.755 4.320 0.008 0.000 0.212 226 A C 1.643 179.136 177.584 -0.152 0.000 1.230 226 A CA 0.904 52.870 52.037 -0.118 0.000 0.844 226 A CB -0.397 18.518 19.000 -0.141 0.000 0.860 226 A HN 0.241 nan 8.150 nan 0.000 0.486 227 G N -1.880 106.839 108.800 -0.135 0.000 2.141 227 G HA2 -0.036 3.929 3.960 0.008 0.000 0.242 227 G HA3 -0.036 3.929 3.960 0.008 0.000 0.242 227 G C 0.663 175.466 174.900 -0.161 0.000 0.982 227 G CA 0.217 45.249 45.100 -0.112 0.000 0.662 227 G HN 1.351 nan 8.290 nan 0.000 0.527 228 G N -0.746 107.869 108.800 -0.309 0.000 2.537 228 G HA2 0.503 4.467 3.960 0.008 0.000 0.273 228 G HA3 0.503 4.467 3.960 0.008 0.000 0.273 228 G C -0.738 174.180 174.900 0.031 0.000 1.189 228 G CA 0.461 45.320 45.100 -0.403 0.000 0.881 228 G HN 0.376 nan 8.290 nan 0.000 0.535 229 D N -0.039 120.506 120.400 0.241 0.000 2.593 229 D HA 0.311 4.955 4.640 0.008 0.000 0.251 229 D C 0.227 176.663 176.300 0.226 0.000 1.140 229 D CA -0.562 53.553 54.000 0.192 0.000 0.855 229 D CB 1.515 42.377 40.800 0.103 0.000 1.267 229 D HN 0.117 nan 8.370 nan 0.000 0.532 230 L N 2.807 124.113 121.223 0.138 0.000 2.965 230 L HA 0.235 4.579 4.340 0.008 0.000 0.254 230 L C 0.402 177.278 176.870 0.009 0.000 1.220 230 L CA -0.494 54.371 54.840 0.042 0.000 1.023 230 L CB 0.065 42.128 42.059 0.007 0.000 1.355 230 L HN 0.147 nan 8.230 nan 0.000 0.545 231 K N 1.380 121.794 120.400 0.023 0.000 2.395 231 K HA 0.263 4.588 4.320 0.008 0.000 0.283 231 K C 1.006 177.600 176.600 -0.010 0.000 1.068 231 K CA 1.134 57.425 56.287 0.006 0.000 1.039 231 K CB -0.045 32.462 32.500 0.012 0.000 0.924 231 K HN 0.282 nan 8.250 nan 0.000 0.468 232 G N 2.397 111.183 108.800 -0.024 0.000 2.184 232 G HA2 -0.189 3.776 3.960 0.008 0.000 0.206 232 G HA3 -0.189 3.776 3.960 0.008 0.000 0.206 232 G C 0.000 174.867 174.900 -0.055 0.000 0.995 232 G CA 0.075 45.152 45.100 -0.038 0.000 0.651 232 G HN 0.524 nan 8.290 nan 0.000 0.511 233 S N 0.272 115.937 115.700 -0.059 0.000 2.422 233 S HA 0.339 4.813 4.470 0.008 0.000 0.226 233 S C 1.186 175.739 174.600 -0.078 0.000 1.242 233 S CA 0.228 58.381 58.200 -0.079 0.000 1.231 233 S CB 1.100 64.239 63.200 -0.102 0.000 1.067 233 S HN 0.513 nan 8.310 nan 0.000 0.462 234 K N 2.043 122.401 120.400 -0.070 0.000 2.007 234 K HA 0.159 4.484 4.320 0.008 0.000 0.206 234 K C 1.275 177.821 176.600 -0.090 0.000 1.047 234 K CA 1.463 57.709 56.287 -0.068 0.000 0.937 234 K CB -0.295 32.173 32.500 -0.052 0.000 0.718 234 K HN 0.587 nan 8.250 nan 0.000 0.438 235 G N -0.050 108.687 108.800 -0.104 0.000 2.553 235 G HA2 -0.261 3.704 3.960 0.008 0.000 0.242 235 G HA3 -0.261 3.704 3.960 0.008 0.000 0.242 235 G C -0.392 174.412 174.900 -0.161 0.000 1.277 235 G CA -0.106 44.913 45.100 -0.136 0.000 0.910 235 G HN 0.782 nan 8.290 nan 0.000 0.576 236 V N -3.049 116.746 119.914 -0.199 0.000 3.001 236 V HA 0.882 5.006 4.120 0.008 0.000 0.314 236 V C -2.461 173.563 176.094 -0.117 0.000 1.099 236 V CA -1.843 60.331 62.300 -0.211 0.000 0.989 236 V CB 1.827 33.329 31.823 -0.535 0.000 1.040 236 V HN 0.823 nan 8.190 nan 0.000 0.434 237 P HA 0.360 nan 4.420 nan 0.000 0.274 237 P C 0.274 177.630 177.300 0.093 0.000 1.246 237 P CA -0.238 62.843 63.100 -0.031 0.000 0.795 237 P CB 0.305 32.037 31.700 0.052 0.000 1.006 238 F N 0.311 120.310 119.950 0.082 0.000 2.161 238 F HA -0.172 4.360 4.527 0.008 0.000 0.300 238 F C 1.984 177.848 175.800 0.107 0.000 1.089 238 F CA 1.608 59.658 58.000 0.085 0.000 1.282 238 F CB -1.289 37.746 39.000 0.058 0.000 1.010 238 F HN 0.358 nan 8.300 nan 0.000 0.485 239 E N -0.598 119.772 120.200 0.283 0.000 2.153 239 E HA -0.216 4.138 4.350 0.008 0.000 0.194 239 E C 2.035 178.741 176.600 0.176 0.000 0.988 239 E CA 0.940 57.447 56.400 0.179 0.000 0.811 239 E CB -0.818 28.952 29.700 0.116 0.000 0.746 239 E HN 0.417 nan 8.360 nan 0.000 0.466 240 F N 0.353 120.356 119.950 0.087 0.000 2.095 240 F HA -0.232 4.300 4.527 0.007 0.000 0.298 240 F C 1.643 177.498 175.800 0.090 0.000 1.104 240 F CA 0.960 59.008 58.000 0.079 0.000 1.232 240 F CB 0.008 39.050 39.000 0.071 0.000 0.987 240 F HN 0.016 nan 8.300 nan 0.000 0.475 241 L N 0.477 121.954 121.223 0.424 0.000 2.017 241 L HA -0.240 4.104 4.340 0.008 0.000 0.208 241 L C 2.417 179.380 176.870 0.155 0.000 1.073 241 L CA 1.752 56.764 54.840 0.286 0.000 0.745 241 L CB -1.371 40.839 42.059 0.252 0.000 0.894 241 L HN 0.227 nan 8.230 nan 0.000 0.432 242 Q N -0.912 118.968 119.800 0.134 0.000 2.061 242 Q HA -0.267 4.078 4.340 0.008 0.000 0.204 242 Q C 2.230 178.262 176.000 0.053 0.000 0.984 242 Q CA 1.840 57.689 55.803 0.076 0.000 0.846 242 Q CB -0.189 28.587 28.738 0.064 0.000 0.902 242 Q HN 0.542 nan 8.270 nan 0.000 0.421 243 E N -0.062 120.151 120.200 0.022 0.000 2.150 243 E HA -0.145 4.210 4.350 0.008 0.000 0.193 243 E C 1.899 178.566 176.600 0.112 0.000 0.985 243 E CA 0.981 57.384 56.400 0.004 0.000 0.814 243 E CB 0.170 29.799 29.700 -0.118 0.000 0.752 243 E HN 0.172 nan 8.360 nan 0.000 0.466 244 S N -0.059 115.659 115.700 0.031 0.000 2.356 244 S HA -0.148 4.326 4.470 0.008 0.000 0.223 244 S C 2.012 176.644 174.600 0.053 0.000 1.032 244 S CA 1.202 59.422 58.200 0.033 0.000 1.005 244 S CB -0.168 63.063 63.200 0.052 0.000 0.867 244 S HN 0.151 nan 8.310 nan 0.000 0.449 245 V N 2.094 122.044 119.914 0.060 0.000 2.407 245 V HA -0.159 3.966 4.120 0.008 0.000 0.248 245 V C 2.387 178.518 176.094 0.062 0.000 1.055 245 V CA 1.848 64.175 62.300 0.045 0.000 1.049 245 V CB -0.582 31.272 31.823 0.053 0.000 0.662 245 V HN 0.347 nan 8.190 nan 0.000 0.455 246 K N 1.471 121.937 120.400 0.110 0.000 2.147 246 K HA -0.101 4.224 4.320 0.008 0.000 0.205 246 K C 1.901 178.616 176.600 0.192 0.000 1.049 246 K CA 1.758 58.140 56.287 0.159 0.000 0.936 246 K CB -0.884 31.726 32.500 0.184 0.000 0.722 246 K HN 0.418 nan 8.250 nan 0.000 0.446 247 G N -1.568 107.329 108.800 0.161 0.000 2.623 247 G HA2 0.156 4.121 3.960 0.008 0.000 0.214 247 G HA3 0.156 4.121 3.960 0.008 0.000 0.214 247 G C 0.889 175.696 174.900 -0.156 0.000 1.138 247 G CA 0.435 45.430 45.100 -0.174 0.000 0.794 247 G HN 0.582 nan 8.290 nan 0.000 0.535 248 G N -0.599 108.165 108.800 -0.060 0.000 2.234 248 G HA2 -0.155 3.810 3.960 0.008 0.000 0.153 248 G HA3 -0.155 3.810 3.960 0.008 0.000 0.153 248 G C 0.125 175.002 174.900 -0.038 0.000 1.013 248 G CA -0.394 44.677 45.100 -0.047 0.000 0.712 248 G HN 0.167 nan 8.290 nan 0.000 0.491 249 I N 1.693 122.238 120.570 -0.041 0.000 2.533 249 I HA 0.194 4.368 4.170 0.008 0.000 0.284 249 I C 0.958 177.028 176.117 -0.077 0.000 1.109 249 I CA 0.489 61.759 61.300 -0.049 0.000 1.412 249 I CB 0.627 38.614 38.000 -0.022 0.000 1.396 249 I HN 0.230 nan 8.210 nan 0.000 0.543 250 N N 4.384 123.008 118.700 -0.126 0.000 2.210 250 N HA 0.091 4.836 4.740 0.008 0.000 0.203 250 N C 0.077 175.423 175.510 -0.273 0.000 1.175 250 N CA -0.103 52.827 53.050 -0.200 0.000 0.894 250 N CB 0.758 39.117 38.487 -0.214 0.000 1.041 250 N HN 0.469 nan 8.380 nan 0.000 0.506 251 K N 1.512 121.746 120.400 -0.277 0.000 2.545 251 K HA 0.404 4.729 4.320 0.008 0.000 0.252 251 K C -1.745 174.706 176.600 -0.249 0.000 0.948 251 K CA -0.434 55.622 56.287 -0.385 0.000 0.827 251 K CB 1.606 33.755 32.500 -0.585 0.000 1.128 251 K HN -0.250 nan 8.250 nan 0.000 0.429 252 V N 4.147 123.909 119.914 -0.254 0.000 2.326 252 V HA 0.204 4.329 4.120 0.008 0.000 0.281 252 V C -0.616 175.333 176.094 -0.241 0.000 1.015 252 V CA -1.155 61.041 62.300 -0.173 0.000 0.823 252 V CB 0.951 32.708 31.823 -0.110 0.000 1.009 252 V HN 0.760 nan 8.190 nan 0.000 0.436 253 N N 3.065 121.650 118.700 -0.192 0.000 2.411 253 N HA 0.174 4.918 4.740 0.008 0.000 0.265 253 N C 0.034 175.442 175.510 -0.169 0.000 1.266 253 N CA 0.525 53.451 53.050 -0.206 0.000 0.889 253 N CB 0.471 38.813 38.487 -0.243 0.000 1.069 253 N HN 0.683 nan 8.380 nan 0.000 0.476 254 T N 0.932 115.376 114.554 -0.183 0.000 2.906 254 T HA 0.255 4.610 4.350 0.008 0.000 0.302 254 T C 0.283 175.007 174.700 0.040 0.000 1.002 254 T CA -0.551 61.503 62.100 -0.078 0.000 0.988 254 T CB 1.677 70.472 68.868 -0.122 0.000 0.972 254 T HN 0.476 nan 8.240 nan 0.000 0.447 255 D N 1.712 122.134 120.400 0.037 0.000 2.690 255 D HA 0.038 4.682 4.640 0.008 0.000 0.235 255 D C 1.965 178.279 176.300 0.023 0.000 1.327 255 D CA 0.386 54.411 54.000 0.042 0.000 1.264 255 D CB 0.061 40.863 40.800 0.004 0.000 1.574 255 D HN 0.360 nan 8.370 nan 0.000 0.421 256 T N 0.940 115.490 114.554 -0.007 0.000 2.665 256 T HA -0.141 4.213 4.350 0.008 0.000 0.268 256 T C 0.960 175.653 174.700 -0.012 0.000 1.035 256 T CA 1.844 63.927 62.100 -0.028 0.000 1.151 256 T CB -0.445 68.392 68.868 -0.050 0.000 0.862 256 T HN 0.192 nan 8.240 nan 0.000 0.438 257 D N 1.061 121.474 120.400 0.021 0.000 2.149 257 D HA -0.028 4.616 4.640 0.008 0.000 0.198 257 D C 2.132 178.479 176.300 0.078 0.000 0.990 257 D CA 0.737 54.766 54.000 0.048 0.000 0.839 257 D CB -0.355 40.502 40.800 0.093 0.000 0.948 257 D HN 0.356 nan 8.370 nan 0.000 0.460 258 L N 0.184 121.466 121.223 0.099 0.000 2.056 258 L HA -0.061 4.284 4.340 0.008 0.000 0.207 258 L C 2.561 179.502 176.870 0.118 0.000 1.078 258 L CA 0.974 55.883 54.840 0.115 0.000 0.749 258 L CB -0.309 41.823 42.059 0.121 0.000 0.901 258 L HN -0.072 nan 8.230 nan 0.000 0.433 259 R N 0.149 120.689 120.500 0.067 0.000 2.090 259 R HA -0.036 4.309 4.340 0.008 0.000 0.228 259 R C 2.286 178.659 176.300 0.122 0.000 1.110 259 R CA 1.050 57.193 56.100 0.072 0.000 0.973 259 R CB -0.239 30.058 30.300 -0.005 0.000 0.869 259 R HN 0.336 nan 8.270 nan 0.000 0.440 260 I N 0.654 121.242 120.570 0.029 0.000 2.252 260 I HA -0.235 3.940 4.170 0.008 0.000 0.245 260 I C 2.599 178.797 176.117 0.136 0.000 1.102 260 I CA 1.187 62.456 61.300 -0.051 0.000 1.385 260 I CB -0.419 37.452 38.000 -0.215 0.000 1.064 260 I HN 0.168 nan 8.210 nan 0.000 0.414 261 A N 0.629 123.535 122.820 0.142 0.000 1.902 261 A HA -0.246 4.078 4.320 0.008 0.000 0.217 261 A C 2.237 179.945 177.584 0.207 0.000 1.181 261 A CA 1.409 53.545 52.037 0.165 0.000 0.623 261 A CB -0.928 18.154 19.000 0.136 0.000 0.818 261 A HN 0.421 nan 8.150 nan 0.000 0.443 262 F N 0.548 120.560 119.950 0.103 0.000 2.060 262 F HA -0.141 4.390 4.527 0.008 0.000 0.295 262 F C 2.009 177.911 175.800 0.171 0.000 1.120 262 F CA 1.678 59.749 58.000 0.119 0.000 1.205 262 F CB -0.028 39.022 39.000 0.084 0.000 0.986 262 F HN 0.119 nan 8.300 nan 0.000 0.470 263 I N 0.677 121.509 120.570 0.436 0.000 2.493 263 I HA -0.218 3.957 4.170 0.008 0.000 0.254 263 I C 2.683 178.960 176.117 0.267 0.000 1.160 263 I CA 1.286 62.809 61.300 0.373 0.000 1.445 263 I CB -2.115 36.129 38.000 0.407 0.000 1.086 263 I HN 0.250 nan 8.210 nan 0.000 0.433 264 A N 0.759 123.765 122.820 0.310 0.000 1.908 264 A HA -0.197 4.127 4.320 0.008 0.000 0.218 264 A C 2.166 179.786 177.584 0.060 0.000 1.181 264 A CA 1.529 53.684 52.037 0.196 0.000 0.627 264 A CB -0.394 18.764 19.000 0.263 0.000 0.818 264 A HN 0.367 nan 8.150 nan 0.000 0.445 265 E N -0.207 120.013 120.200 0.035 0.000 2.107 265 E HA -0.076 4.278 4.350 0.008 0.000 0.191 265 E C 2.212 178.808 176.600 -0.007 0.000 0.982 265 E CA 1.143 57.527 56.400 -0.026 0.000 0.809 265 E CB -0.645 29.005 29.700 -0.084 0.000 0.756 265 E HN 0.415 nan 8.360 nan 0.000 0.459 266 V N 1.605 121.552 119.914 0.056 0.000 2.295 266 V HA -0.250 3.875 4.120 0.008 0.000 0.246 266 V C 2.417 178.637 176.094 0.211 0.000 1.049 266 V CA 1.796 64.226 62.300 0.217 0.000 1.024 266 V CB -0.463 31.534 31.823 0.289 0.000 0.648 266 V HN 0.185 nan 8.190 nan 0.000 0.447 267 R N 0.049 120.613 120.500 0.108 0.000 2.081 267 R HA -0.195 4.150 4.340 0.008 0.000 0.235 267 R C 2.451 178.760 176.300 0.016 0.000 1.131 267 R CA 1.719 57.847 56.100 0.045 0.000 0.960 267 R CB -0.389 29.871 30.300 -0.067 0.000 0.856 267 R HN 0.473 nan 8.270 nan 0.000 0.436 268 K N 0.890 121.280 120.400 -0.017 0.000 2.032 268 K HA -0.138 4.187 4.320 0.008 0.000 0.209 268 K C 1.972 178.526 176.600 -0.076 0.000 1.048 268 K CA 1.537 57.795 56.287 -0.048 0.000 0.927 268 K CB -0.008 32.459 32.500 -0.054 0.000 0.712 268 K HN -0.004 nan 8.250 nan 0.000 0.441 269 V N 1.384 121.223 119.914 -0.126 0.000 2.332 269 V HA -0.259 3.865 4.120 0.008 0.000 0.248 269 V C 2.474 178.433 176.094 -0.225 0.000 1.055 269 V CA 2.021 64.133 62.300 -0.313 0.000 1.038 269 V CB -0.768 30.631 31.823 -0.707 0.000 0.651 269 V HN 0.514 nan 8.190 nan 0.000 0.450 270 A N 0.336 123.188 122.820 0.053 0.000 1.933 270 A HA -0.214 4.111 4.320 0.008 0.000 0.218 270 A C 2.061 179.683 177.584 0.065 0.000 1.175 270 A CA 1.999 54.156 52.037 0.200 0.000 0.628 270 A CB -0.596 18.575 19.000 0.285 0.000 0.814 270 A HN 0.604 nan 8.150 nan 0.000 0.444 271 N N 0.140 118.849 118.700 0.016 0.000 2.135 271 N HA -0.100 4.645 4.740 0.008 0.000 0.186 271 N C 1.464 176.960 175.510 -0.023 0.000 1.027 271 N CA 1.559 54.605 53.050 -0.005 0.000 0.849 271 N CB -0.396 38.078 38.487 -0.021 0.000 1.002 271 N HN 0.671 nan 8.380 nan 0.000 0.425 272 E N -0.448 119.721 120.200 -0.051 0.000 2.435 272 E HA -0.003 4.351 4.350 0.008 0.000 0.195 272 E C -0.455 176.106 176.600 -0.066 0.000 1.029 272 E CA 0.298 56.661 56.400 -0.061 0.000 0.865 272 E CB 0.309 29.963 29.700 -0.077 0.000 0.833 272 E HN 0.150 nan 8.360 nan 0.000 0.510 273 D N -0.013 120.345 120.400 -0.070 0.000 2.365 273 D HA 0.065 4.710 4.640 0.008 0.000 0.235 273 D C 0.299 176.590 176.300 -0.015 0.000 1.368 273 D CA -0.291 53.671 54.000 -0.063 0.000 1.001 273 D CB 0.720 41.450 40.800 -0.118 0.000 1.364 273 D HN -0.311 nan 8.370 nan 0.000 0.577 274 K N 0.708 121.118 120.400 0.017 0.000 2.439 274 K HA -0.008 4.316 4.320 0.008 0.000 0.197 274 K C 1.448 178.107 176.600 0.099 0.000 1.041 274 K CA 0.507 56.831 56.287 0.062 0.000 0.970 274 K CB -0.035 32.494 32.500 0.049 0.000 0.773 274 K HN 0.410 nan 8.250 nan 0.000 0.479 275 S N -0.359 115.380 115.700 0.065 0.000 2.556 275 S HA 0.039 4.514 4.470 0.008 0.000 0.216 275 S C 0.779 175.394 174.600 0.024 0.000 0.970 275 S CA -0.365 57.894 58.200 0.097 0.000 0.912 275 S CB 0.133 63.357 63.200 0.040 0.000 0.790 275 S HN 0.069 nan 8.310 nan 0.000 0.504 276 Q N 1.527 121.325 119.800 -0.003 0.000 2.307 276 Q HA 0.428 4.773 4.340 0.008 0.000 0.259 276 Q C -0.433 175.686 176.000 0.198 0.000 0.998 276 Q CA -0.331 55.407 55.803 -0.108 0.000 0.923 276 Q CB 0.234 28.837 28.738 -0.224 0.000 1.196 276 Q HN 0.589 nan 8.270 nan 0.000 0.416 277 F N 0.234 120.301 119.950 0.194 0.000 2.859 277 F HA 0.412 4.944 4.527 0.008 0.000 0.324 277 F C -0.272 175.624 175.800 0.160 0.000 1.158 277 F CA -1.153 56.975 58.000 0.212 0.000 1.147 277 F CB 0.172 39.225 39.000 0.088 0.000 1.137 277 F HN 0.339 nan 8.300 nan 0.000 0.516 278 D N 1.978 122.416 120.400 0.063 0.000 2.336 278 D HA 0.132 4.776 4.640 0.008 0.000 0.249 278 D C 1.065 177.453 176.300 0.147 0.000 1.213 278 D CA 0.063 54.101 54.000 0.064 0.000 0.870 278 D CB 1.111 41.871 40.800 -0.066 0.000 1.076 278 D HN 0.165 nan 8.370 nan 0.000 0.483 279 L N 4.397 125.688 121.223 0.113 0.000 2.081 279 L HA -0.149 4.195 4.340 0.008 0.000 0.212 279 L C 2.465 179.297 176.870 -0.063 0.000 1.080 279 L CA 1.466 56.287 54.840 -0.032 0.000 0.754 279 L CB -0.410 41.737 42.059 0.148 0.000 0.893 279 L HN 0.434 nan 8.230 nan 0.000 0.433 280 R N -0.732 119.812 120.500 0.073 0.000 2.096 280 R HA -0.132 4.213 4.340 0.008 0.000 0.235 280 R C 2.114 178.418 176.300 0.005 0.000 1.127 280 R CA 0.861 57.016 56.100 0.093 0.000 0.968 280 R CB -0.287 30.065 30.300 0.086 0.000 0.861 280 R HN 0.228 nan 8.270 nan 0.000 0.440 281 K N -0.028 120.334 120.400 -0.064 0.000 2.209 281 K HA -0.105 4.220 4.320 0.008 0.000 0.204 281 K C 1.830 178.249 176.600 -0.302 0.000 1.048 281 K CA 1.321 57.495 56.287 -0.188 0.000 0.940 281 K CB -0.142 32.195 32.500 -0.272 0.000 0.729 281 K HN 0.176 nan 8.250 nan 0.000 0.451 282 F N -0.593 119.155 119.950 -0.336 0.000 2.179 282 F HA -0.035 4.496 4.527 0.008 0.000 0.292 282 F C 1.814 177.436 175.800 -0.296 0.000 1.089 282 F CA 0.824 58.564 58.000 -0.433 0.000 1.295 282 F CB -0.194 38.323 39.000 -0.806 0.000 1.041 282 F HN -0.120 nan 8.300 nan 0.000 0.487 283 F N -1.053 118.986 119.950 0.148 0.000 2.698 283 F HA 0.102 4.634 4.527 0.008 0.000 0.295 283 F C 2.308 178.110 175.800 0.004 0.000 1.124 283 F CA -0.013 58.009 58.000 0.038 0.000 1.426 283 F CB -1.431 37.708 39.000 0.230 0.000 1.120 283 F HN -0.202 nan 8.300 nan 0.000 0.583 284 S N 1.481 117.275 115.700 0.157 0.000 2.345 284 S HA -0.086 4.389 4.470 0.008 0.000 0.220 284 S C -0.240 174.377 174.600 0.028 0.000 1.031 284 S CA 1.504 59.761 58.200 0.095 0.000 0.996 284 S CB -1.247 61.989 63.200 0.060 0.000 0.882 284 S HN 0.224 nan 8.310 nan 0.000 0.445 285 P HA 0.030 nan 4.420 nan 0.000 0.218 285 P C 1.209 178.462 177.300 -0.079 0.000 1.149 285 P CA 1.254 64.325 63.100 -0.049 0.000 0.817 285 P CB -0.132 31.521 31.700 -0.078 0.000 0.785 286 A N 0.366 123.085 122.820 -0.169 0.000 1.902 286 A HA -0.224 4.101 4.320 0.008 0.000 0.217 286 A C 2.401 179.876 177.584 -0.182 0.000 1.181 286 A CA 1.516 53.289 52.037 -0.440 0.000 0.623 286 A CB -1.344 16.925 19.000 -1.218 0.000 0.818 286 A HN 0.177 nan 8.150 nan 0.000 0.443 287 Q N -1.161 118.647 119.800 0.012 0.000 2.050 287 Q HA -0.176 4.169 4.340 0.008 0.000 0.202 287 Q C 2.132 178.179 176.000 0.078 0.000 0.980 287 Q CA 1.472 57.364 55.803 0.149 0.000 0.840 287 Q CB -0.378 28.436 28.738 0.127 0.000 0.898 287 Q HN 0.577 nan 8.270 nan 0.000 0.424 288 L N 0.903 122.148 121.223 0.037 0.000 2.012 288 L HA -0.190 4.155 4.340 0.008 0.000 0.210 288 L C 2.192 179.076 176.870 0.024 0.000 1.073 288 L CA 2.288 57.141 54.840 0.022 0.000 0.748 288 L CB -0.950 41.115 42.059 0.010 0.000 0.891 288 L HN 0.144 nan 8.230 nan 0.000 0.431 289 A N -0.651 122.184 122.820 0.026 0.000 1.883 289 A HA -0.231 4.093 4.320 0.008 0.000 0.217 289 A C 2.393 180.018 177.584 0.067 0.000 1.186 289 A CA 2.110 54.172 52.037 0.042 0.000 0.624 289 A CB -1.060 17.964 19.000 0.040 0.000 0.822 289 A HN 0.558 nan 8.150 nan 0.000 0.444 290 L N -0.609 120.679 121.223 0.107 0.000 2.056 290 L HA -0.174 4.171 4.340 0.008 0.000 0.207 290 L C 2.548 179.430 176.870 0.020 0.000 1.078 290 L CA 2.212 57.122 54.840 0.116 0.000 0.749 290 L CB -0.291 41.901 42.059 0.222 0.000 0.901 290 L HN 0.482 nan 8.230 nan 0.000 0.433 291 K N -0.243 120.159 120.400 0.003 0.000 2.032 291 K HA -0.229 4.096 4.320 0.008 0.000 0.209 291 K C 1.827 178.387 176.600 -0.067 0.000 1.048 291 K CA 1.892 58.144 56.287 -0.059 0.000 0.927 291 K CB -0.079 32.398 32.500 -0.038 0.000 0.712 291 K HN 0.380 nan 8.250 nan 0.000 0.441 292 N N 0.491 119.177 118.700 -0.023 0.000 2.166 292 N HA -0.130 4.615 4.740 0.008 0.000 0.186 292 N C 1.781 177.286 175.510 -0.008 0.000 1.019 292 N CA 1.021 54.062 53.050 -0.015 0.000 0.856 292 N CB -0.287 38.205 38.487 0.008 0.000 0.993 292 N HN 0.021 nan 8.380 nan 0.000 0.426 293 V N 0.642 120.562 119.914 0.011 0.000 2.343 293 V HA -0.155 3.970 4.120 0.008 0.000 0.247 293 V C 2.374 178.472 176.094 0.007 0.000 1.051 293 V CA 1.112 63.439 62.300 0.044 0.000 1.036 293 V CB -0.435 31.437 31.823 0.082 0.000 0.654 293 V HN 0.063 nan 8.190 nan 0.000 0.451 294 V N -0.238 119.604 119.914 -0.120 0.000 2.358 294 V HA -0.260 3.865 4.120 0.008 0.000 0.246 294 V C 2.404 178.375 176.094 -0.205 0.000 1.047 294 V CA 1.969 64.056 62.300 -0.355 0.000 1.035 294 V CB -0.758 30.632 31.823 -0.722 0.000 0.658 294 V HN 0.529 nan 8.190 nan 0.000 0.452 295 K N -0.215 120.096 120.400 -0.148 0.000 2.032 295 K HA -0.192 4.133 4.320 0.008 0.000 0.209 295 K C 2.237 178.804 176.600 -0.054 0.000 1.048 295 K CA 1.560 57.789 56.287 -0.095 0.000 0.927 295 K CB -0.235 32.220 32.500 -0.076 0.000 0.712 295 K HN 0.395 nan 8.250 nan 0.000 0.441 296 E N 0.602 120.777 120.200 -0.041 0.000 2.106 296 E HA -0.170 4.185 4.350 0.008 0.000 0.192 296 E C 2.041 178.604 176.600 -0.061 0.000 0.984 296 E CA 0.950 57.317 56.400 -0.056 0.000 0.806 296 E CB -0.093 29.578 29.700 -0.048 0.000 0.750 296 E HN 0.090 nan 8.360 nan 0.000 0.458 297 R N 0.724 121.235 120.500 0.019 0.000 2.096 297 R HA 0.014 4.359 4.340 0.008 0.000 0.235 297 R C 2.272 178.632 176.300 0.099 0.000 1.127 297 R CA 1.247 57.400 56.100 0.088 0.000 0.968 297 R CB -0.443 30.026 30.300 0.281 0.000 0.861 297 R HN 0.154 nan 8.270 nan 0.000 0.440 298 M N 0.002 119.668 119.600 0.111 0.000 2.117 298 M HA -0.162 4.322 4.480 0.008 0.000 0.262 298 M C 1.962 178.269 176.300 0.011 0.000 1.065 298 M CA 1.891 57.243 55.300 0.087 0.000 1.114 298 M CB -0.186 32.440 32.600 0.043 0.000 1.361 298 M HN 0.031 nan 8.290 nan 0.000 0.408 299 K N 0.096 120.480 120.400 -0.026 0.000 2.057 299 K HA -0.138 4.186 4.320 0.008 0.000 0.206 299 K C 1.942 178.505 176.600 -0.061 0.000 1.050 299 K CA 1.084 57.340 56.287 -0.052 0.000 0.935 299 K CB -0.421 32.041 32.500 -0.064 0.000 0.715 299 K HN 0.174 nan 8.250 nan 0.000 0.439 300 L N 1.530 122.701 121.223 -0.087 0.000 2.017 300 L HA -0.146 4.198 4.340 0.008 0.000 0.208 300 L C 1.898 178.745 176.870 -0.038 0.000 1.073 300 L CA 1.615 56.388 54.840 -0.112 0.000 0.745 300 L CB -0.249 41.679 42.059 -0.219 0.000 0.894 300 L HN 0.106 nan 8.230 nan 0.000 0.432 301 L N -0.773 120.450 121.223 0.000 0.000 2.313 301 L HA 0.169 4.514 4.340 0.008 0.000 0.214 301 L C 1.470 178.384 176.870 0.074 0.000 1.119 301 L CA 0.639 55.505 54.840 0.043 0.000 0.809 301 L CB -0.678 41.413 42.059 0.053 0.000 0.933 301 L HN 0.582 nan 8.230 nan 0.000 0.449 302 G N -0.000 108.815 108.800 0.024 0.000 2.140 302 G HA2 -0.255 3.710 3.960 0.008 0.000 0.211 302 G HA3 -0.255 3.710 3.960 0.008 0.000 0.211 302 G C 0.793 175.589 174.900 -0.173 0.000 1.013 302 G CA 0.442 45.522 45.100 -0.034 0.000 0.705 302 G HN 0.410 nan 8.290 nan 0.000 0.508 303 S N -1.235 114.415 115.700 -0.082 0.000 2.535 303 S HA 0.664 5.139 4.470 0.008 0.000 0.214 303 S C 1.412 175.919 174.600 -0.154 0.000 0.980 303 S CA 1.214 59.328 58.200 -0.144 0.000 0.907 303 S CB 0.541 63.801 63.200 0.100 0.000 0.790 303 S HN 1.925 nan 8.310 nan 0.000 0.510 304 A N 2.310 125.059 122.820 -0.117 0.000 2.498 304 A HA 0.429 4.754 4.320 0.008 0.000 0.239 304 A C 0.743 178.256 177.584 -0.118 0.000 1.068 304 A CA -0.202 51.779 52.037 -0.093 0.000 0.766 304 A CB -0.374 18.584 19.000 -0.070 0.000 1.003 304 A HN 0.492 nan 8.150 nan 0.000 0.497 305 N N 0.146 118.797 118.700 -0.081 0.000 2.747 305 N HA -0.119 4.626 4.740 0.008 0.000 0.249 305 N C 0.135 175.588 175.510 -0.094 0.000 1.107 305 N CA 1.226 54.234 53.050 -0.070 0.000 0.707 305 N CB -0.416 38.031 38.487 -0.066 0.000 1.054 305 N HN 0.733 nan 8.380 nan 0.000 0.555 306 K N -0.131 120.203 120.400 -0.111 0.000 2.358 306 K HA 0.330 4.654 4.320 0.008 0.000 0.200 306 K C 1.256 177.839 176.600 -0.029 0.000 1.030 306 K CA -0.094 56.121 56.287 -0.120 0.000 1.097 306 K CB 0.935 33.288 32.500 -0.245 0.000 0.862 306 K HN 0.348 nan 8.250 nan 0.000 0.534 307 I N 0.000 120.566 120.570 -0.007 0.000 2.984 307 I HA 0.000 4.175 4.170 0.008 0.000 0.288 307 I CA 0.000 61.317 61.300 0.028 0.000 1.566 307 I CB 0.000 38.029 38.000 0.048 0.000 1.214 307 I HN 0.000 nan 8.210 nan 0.000 0.494