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 3m12_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLRLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.169 58.200 -0.053 0.000 1.107 1 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 2 T N 1.880 116.458 114.554 0.041 0.000 2.786 2 T HA 0.482 4.832 4.350 0.001 0.000 0.283 2 T C -1.028 173.753 174.700 0.136 0.000 0.992 2 T CA -0.219 61.932 62.100 0.086 0.000 0.954 2 T CB 1.168 70.134 68.868 0.163 0.000 0.934 2 T HN 0.395 nan 8.240 nan 0.000 0.440 3 H N 2.616 121.623 119.070 -0.105 0.000 2.527 3 H HA 0.588 5.145 4.556 0.001 0.000 0.321 3 H C -1.111 174.043 175.328 -0.289 0.000 1.087 3 H CA -0.356 55.654 56.048 -0.063 0.000 1.337 3 H CB 0.270 30.002 29.762 -0.049 0.000 1.440 3 H HN 0.451 nan 8.280 nan 0.000 0.490 4 F N 1.963 121.626 119.950 -0.479 0.000 2.618 4 F HA 0.190 4.718 4.527 0.001 0.000 0.332 4 F C 1.189 176.675 175.800 -0.523 0.000 1.061 4 F CA -0.763 57.031 58.000 -0.344 0.000 0.974 4 F CB 1.489 40.383 39.000 -0.177 0.000 1.310 4 F HN 0.556 nan 8.300 nan 0.000 0.491 5 D N 0.029 120.415 120.400 -0.023 0.000 2.103 5 D HA 0.035 4.676 4.640 0.001 0.000 0.199 5 D C -0.050 176.243 176.300 -0.012 0.000 0.978 5 D CA 1.555 55.545 54.000 -0.017 0.000 0.829 5 D CB 0.269 41.090 40.800 0.034 0.000 0.981 5 D HN 0.001 nan 8.370 nan 0.000 0.464 6 V N 1.062 120.983 119.914 0.011 0.000 2.760 6 V HA 0.363 4.483 4.120 0.001 0.000 0.309 6 V C -0.321 175.735 176.094 -0.065 0.000 1.077 6 V CA -0.742 61.547 62.300 -0.018 0.000 0.910 6 V CB 2.805 34.613 31.823 -0.025 0.000 1.008 6 V HN -0.104 nan 8.190 nan 0.000 0.424 7 I N 3.879 124.408 120.570 -0.069 0.000 2.404 7 I HA 0.508 4.678 4.170 0.001 0.000 0.293 7 I C -0.667 175.399 176.117 -0.084 0.000 0.992 7 I CA -0.831 60.392 61.300 -0.129 0.000 1.149 7 I CB 2.055 40.007 38.000 -0.079 0.000 1.315 7 I HN 0.282 nan 8.210 nan 0.000 0.446 8 V N 7.314 127.158 119.914 -0.118 0.000 2.347 8 V HA 0.298 4.419 4.120 0.001 0.000 0.280 8 V C -0.056 176.005 176.094 -0.055 0.000 1.021 8 V CA -0.675 61.583 62.300 -0.069 0.000 0.847 8 V CB 1.723 33.498 31.823 -0.079 0.000 0.990 8 V HN 0.370 nan 8.190 nan 0.000 0.444 9 V N 4.227 124.149 119.914 0.013 0.000 2.333 9 V HA 0.805 4.926 4.120 0.001 0.000 0.274 9 V C 0.662 176.788 176.094 0.053 0.000 1.028 9 V CA 0.298 62.625 62.300 0.045 0.000 0.851 9 V CB 0.797 32.728 31.823 0.180 0.000 1.000 9 V HN 1.241 nan 8.190 nan 0.000 0.456 10 G N 4.437 113.246 108.800 0.016 0.000 2.860 10 G HA2 0.193 4.153 3.960 0.001 0.000 0.547 10 G HA3 0.193 4.153 3.960 0.001 0.000 0.547 10 G C -0.115 174.811 174.900 0.043 0.000 1.103 10 G CA -0.286 44.845 45.100 0.051 0.000 1.126 10 G HN 1.456 nan 8.290 nan 0.000 0.490 11 A N 1.523 124.364 122.820 0.035 0.000 3.282 11 A HA 0.794 5.115 4.320 0.001 0.000 0.287 11 A C 1.339 178.948 177.584 0.043 0.000 1.366 11 A CA 1.076 53.121 52.037 0.014 0.000 1.069 11 A CB -0.138 18.850 19.000 -0.020 0.000 1.109 11 A HN 1.897 nan 8.150 nan 0.000 0.638 12 G N -0.345 108.499 108.800 0.074 0.000 3.075 12 G HA2 0.360 4.321 3.960 0.001 0.000 0.156 12 G HA3 0.360 4.321 3.960 0.001 0.000 0.156 12 G C 1.208 176.104 174.900 -0.007 0.000 1.403 12 G CA 0.641 45.777 45.100 0.059 0.000 1.033 12 G HN 0.311 nan 8.290 nan 0.000 0.589 13 S N 0.156 115.892 115.700 0.059 0.000 2.369 13 S HA -0.183 4.288 4.470 0.001 0.000 0.225 13 S C 2.451 176.965 174.600 -0.144 0.000 1.043 13 S CA 1.933 60.143 58.200 0.015 0.000 1.074 13 S CB -0.299 62.941 63.200 0.068 0.000 0.962 13 S HN 0.339 nan 8.310 nan 0.000 0.433 14 M N 0.857 120.344 119.600 -0.188 0.000 2.216 14 M HA 0.133 4.614 4.480 0.001 0.000 0.264 14 M C 2.605 178.823 176.300 -0.137 0.000 1.080 14 M CA 1.435 56.598 55.300 -0.229 0.000 1.153 14 M CB -2.180 30.264 32.600 -0.261 0.000 1.356 14 M HN 0.435 nan 8.290 nan 0.000 0.432 15 G N 0.076 108.833 108.800 -0.071 0.000 2.418 15 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 15 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 15 G C 1.596 176.449 174.900 -0.078 0.000 1.158 15 G CA 0.889 45.956 45.100 -0.055 0.000 0.771 15 G HN 0.312 nan 8.290 nan 0.000 0.545 16 M N 1.307 120.868 119.600 -0.066 0.000 2.175 16 M HA 0.271 4.751 4.480 0.001 0.000 0.264 16 M C 2.681 178.875 176.300 -0.176 0.000 1.063 16 M CA 1.311 56.578 55.300 -0.055 0.000 1.119 16 M CB -0.385 32.225 32.600 0.017 0.000 1.377 16 M HN 0.232 nan 8.290 nan 0.000 0.415 17 A N -0.327 122.316 122.820 -0.296 0.000 1.902 17 A HA -0.028 4.293 4.320 0.001 0.000 0.217 17 A C 2.353 179.696 177.584 -0.401 0.000 1.181 17 A CA 2.092 53.723 52.037 -0.676 0.000 0.623 17 A CB -1.415 17.291 19.000 -0.490 0.000 0.818 17 A HN 0.583 nan 8.150 nan 0.000 0.443 18 A N -0.508 122.173 122.820 -0.232 0.000 1.902 18 A HA 0.106 4.427 4.320 0.001 0.000 0.217 18 A C 2.438 179.944 177.584 -0.131 0.000 1.181 18 A CA 2.000 53.944 52.037 -0.155 0.000 0.623 18 A CB -1.446 17.489 19.000 -0.108 0.000 0.818 18 A HN 0.761 nan 8.150 nan 0.000 0.443 19 G N -1.465 107.266 108.800 -0.115 0.000 2.446 19 G HA2 -0.305 3.655 3.960 0.001 0.000 0.217 19 G HA3 -0.305 3.655 3.960 0.001 0.000 0.217 19 G C 1.557 176.420 174.900 -0.061 0.000 1.168 19 G CA 1.322 46.373 45.100 -0.081 0.000 0.771 19 G HN 0.666 nan 8.290 nan 0.000 0.551 20 Y N 1.033 121.208 120.300 -0.208 0.000 2.128 20 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 20 Y C 3.043 178.855 175.900 -0.147 0.000 1.154 20 Y CA 2.368 60.364 58.100 -0.174 0.000 1.149 20 Y CB -0.117 38.154 38.460 -0.315 0.000 0.976 20 Y HN 0.146 nan 8.280 nan 0.000 0.505 21 Q N 0.476 120.105 119.800 -0.286 0.000 2.096 21 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 21 Q C 2.445 178.296 176.000 -0.249 0.000 0.982 21 Q CA 1.990 57.603 55.803 -0.316 0.000 0.850 21 Q CB -0.559 28.086 28.738 -0.156 0.000 0.901 21 Q HN 0.592 nan 8.270 nan 0.000 0.422 22 L N -0.006 121.115 121.223 -0.169 0.000 2.027 22 L HA -0.139 4.201 4.340 0.001 0.000 0.206 22 L C 2.510 179.311 176.870 -0.115 0.000 1.074 22 L CA 1.143 55.913 54.840 -0.116 0.000 0.745 22 L CB -0.674 41.336 42.059 -0.081 0.000 0.898 22 L HN 0.112 nan 8.230 nan 0.000 0.433 23 A N -0.157 122.589 122.820 -0.123 0.000 1.933 23 A HA -0.261 4.060 4.320 0.001 0.000 0.218 23 A C 2.355 179.867 177.584 -0.121 0.000 1.175 23 A CA 1.899 53.882 52.037 -0.090 0.000 0.628 23 A CB -0.463 18.504 19.000 -0.056 0.000 0.814 23 A HN 0.309 nan 8.150 nan 0.000 0.444 24 K N -0.546 119.718 120.400 -0.227 0.000 2.147 24 K HA -0.135 4.186 4.320 0.001 0.000 0.205 24 K C 1.785 178.303 176.600 -0.136 0.000 1.049 24 K CA 1.489 57.638 56.287 -0.231 0.000 0.936 24 K CB -0.104 32.143 32.500 -0.421 0.000 0.722 24 K HN 0.627 nan 8.250 nan 0.000 0.446 25 Q N -1.183 118.545 119.800 -0.121 0.000 2.360 25 Q HA 0.093 4.434 4.340 0.001 0.000 0.202 25 Q C 0.536 176.508 176.000 -0.047 0.000 0.915 25 Q CA 0.437 56.194 55.803 -0.076 0.000 0.943 25 Q CB 0.926 29.621 28.738 -0.072 0.000 1.064 25 Q HN 0.550 nan 8.270 nan 0.000 0.511 26 G N 0.687 109.461 108.800 -0.043 0.000 2.148 26 G HA2 -0.252 3.708 3.960 0.001 0.000 0.254 26 G HA3 -0.252 3.708 3.960 0.001 0.000 0.254 26 G C 0.174 175.070 174.900 -0.008 0.000 0.981 26 G CA 0.028 45.116 45.100 -0.020 0.000 0.670 26 G HN 0.239 nan 8.290 nan 0.000 0.528 27 V N 1.368 121.273 119.914 -0.015 0.000 2.470 27 V HA 0.217 4.338 4.120 0.001 0.000 0.276 27 V C 1.203 177.311 176.094 0.024 0.000 1.040 27 V CA -0.057 62.243 62.300 0.000 0.000 1.008 27 V CB 1.497 33.311 31.823 -0.015 0.000 0.990 27 V HN 0.360 nan 8.190 nan 0.000 0.477 28 K N 3.891 124.323 120.400 0.054 0.000 2.336 28 K HA 0.187 4.507 4.320 0.001 0.000 0.290 28 K C -0.263 176.455 176.600 0.196 0.000 1.067 28 K CA 0.106 56.466 56.287 0.121 0.000 0.962 28 K CB 0.107 32.665 32.500 0.096 0.000 1.008 28 K HN 0.811 nan 8.250 nan 0.000 0.467 29 T N 4.663 119.307 114.554 0.151 0.000 2.841 29 T HA 0.333 4.684 4.350 0.001 0.000 0.283 29 T C -1.082 173.473 174.700 -0.241 0.000 1.000 29 T CA -0.735 61.358 62.100 -0.012 0.000 0.977 29 T CB 1.280 70.115 68.868 -0.055 0.000 0.979 29 T HN 0.430 nan 8.240 nan 0.000 0.446 30 L N 3.914 124.776 121.223 -0.601 0.000 2.313 30 L HA 0.675 5.016 4.340 0.001 0.000 0.283 30 L C -1.597 174.989 176.870 -0.474 0.000 1.013 30 L CA -0.598 53.712 54.840 -0.884 0.000 0.816 30 L CB 0.800 41.860 42.059 -1.666 0.000 1.236 30 L HN 0.571 nan 8.230 nan 0.000 0.419 31 L N 6.041 127.055 121.223 -0.349 0.000 2.305 31 L HA 0.627 4.968 4.340 0.001 0.000 0.284 31 L C -0.800 175.934 176.870 -0.228 0.000 1.013 31 L CA -0.516 54.190 54.840 -0.224 0.000 0.819 31 L CB 1.845 43.820 42.059 -0.141 0.000 1.227 31 L HN 0.324 nan 8.230 nan 0.000 0.417 32 V N 1.964 121.759 119.914 -0.199 0.000 2.417 32 V HA 0.482 4.603 4.120 0.001 0.000 0.291 32 V C -0.836 175.174 176.094 -0.140 0.000 1.024 32 V CA -0.514 61.670 62.300 -0.192 0.000 0.861 32 V CB 1.890 33.590 31.823 -0.204 0.000 0.985 32 V HN 0.687 nan 8.190 nan 0.000 0.436 33 D N 2.402 122.708 120.400 -0.156 0.000 2.819 33 D HA 0.675 5.315 4.640 0.001 0.000 0.232 33 D C 0.711 176.834 176.300 -0.295 0.000 1.160 33 D CA -0.107 53.796 54.000 -0.161 0.000 0.858 33 D CB 2.354 43.110 40.800 -0.073 0.000 1.610 33 D HN 0.555 nan 8.370 nan 0.000 0.481 34 A N 2.405 124.960 122.820 -0.442 0.000 2.067 34 A HA 0.083 4.403 4.320 0.001 0.000 0.219 34 A C 0.200 177.107 177.584 -1.130 0.000 1.158 34 A CA 1.152 52.707 52.037 -0.804 0.000 0.661 34 A CB -0.334 17.999 19.000 -1.112 0.000 0.801 34 A HN 0.472 nan 8.150 nan 0.000 0.452 35 F N -2.129 117.542 119.950 -0.464 0.000 3.145 35 F HA 0.505 5.032 4.527 0.001 0.000 0.324 35 F C -0.192 175.220 175.800 -0.648 0.000 1.467 35 F CA -1.066 56.551 58.000 -0.639 0.000 1.048 35 F CB 0.406 38.866 39.000 -0.899 0.000 1.698 35 F HN -0.136 nan 8.300 nan 0.000 0.427 36 D N 1.037 121.306 120.400 -0.219 0.000 2.404 36 D HA 0.366 5.007 4.640 0.001 0.000 0.267 36 D C -2.875 173.521 176.300 0.160 0.000 1.194 36 D CA -2.189 51.747 54.000 -0.105 0.000 0.910 36 D CB 0.862 41.596 40.800 -0.110 0.000 1.090 36 D HN -0.074 nan 8.370 nan 0.000 0.511 37 P HA 0.282 nan 4.420 nan 0.000 0.275 37 P C -2.540 174.791 177.300 0.052 0.000 1.227 37 P CA -1.286 61.938 63.100 0.205 0.000 0.781 37 P CB 0.243 32.010 31.700 0.113 0.000 0.906 38 P HA 0.182 nan 4.420 nan 0.000 0.275 38 P C -0.814 176.589 177.300 0.172 0.000 1.228 38 P CA 0.191 63.294 63.100 0.004 0.000 0.786 38 P CB 0.520 32.179 31.700 -0.068 0.000 0.927 39 H N -2.040 117.233 119.070 0.339 0.000 2.960 39 H HA 0.615 5.171 4.556 0.001 0.000 0.303 39 H C 0.295 175.500 175.328 -0.206 0.000 1.412 39 H CA -0.685 55.383 56.048 0.033 0.000 1.227 39 H CB 0.187 29.939 29.762 -0.016 0.000 1.912 39 H HN 0.276 nan 8.280 nan 0.000 0.583 40 T N -2.926 111.489 114.554 -0.232 0.000 3.174 40 T HA 0.250 4.600 4.350 0.001 0.000 0.269 40 T C -0.075 174.198 174.700 -0.711 0.000 1.017 40 T CA -0.137 61.431 62.100 -0.886 0.000 0.899 40 T CB -1.003 67.501 68.868 -0.605 0.000 1.077 40 T HN 0.640 nan 8.240 nan 0.000 0.552 41 N N 0.167 118.755 118.700 -0.187 0.000 2.254 41 N HA 0.341 5.082 4.740 0.001 0.000 0.190 41 N C 1.250 176.888 175.510 0.212 0.000 1.107 41 N CA -0.024 52.933 53.050 -0.155 0.000 0.869 41 N CB 0.606 38.569 38.487 -0.873 0.000 0.983 41 N HN 0.505 nan 8.380 nan 0.000 0.487 42 G N -0.608 108.304 108.800 0.187 0.000 3.310 42 G HA2 0.210 4.170 3.960 0.001 0.000 0.176 42 G HA3 0.210 4.170 3.960 0.001 0.000 0.176 42 G C 0.174 175.153 174.900 0.132 0.000 1.307 42 G CA -0.267 44.997 45.100 0.274 0.000 0.935 42 G HN 0.053 nan 8.290 nan 0.000 0.628 43 S N -0.074 115.651 115.700 0.042 0.000 2.650 43 S HA 0.165 4.636 4.470 0.001 0.000 0.240 43 S C 0.899 175.523 174.600 0.039 0.000 1.007 43 S CA -0.225 58.024 58.200 0.082 0.000 0.984 43 S CB -0.116 63.192 63.200 0.181 0.000 0.910 43 S HN 0.714 nan 8.310 nan 0.000 0.509 44 H N 0.262 119.384 119.070 0.087 0.000 2.893 44 H HA 0.276 4.833 4.556 0.001 0.000 0.270 44 H C 0.469 175.725 175.328 -0.120 0.000 1.095 44 H CA -0.407 55.610 56.048 -0.052 0.000 1.186 44 H CB -0.005 29.761 29.762 0.007 0.000 1.562 44 H HN 0.473 nan 8.280 nan 0.000 0.536 45 H N -0.117 118.867 119.070 -0.144 0.000 2.645 45 H HA 0.421 4.978 4.556 0.001 0.000 0.308 45 H C 0.994 176.290 175.328 -0.053 0.000 1.495 45 H CA -0.108 55.891 56.048 -0.082 0.000 1.518 45 H CB 0.555 30.264 29.762 -0.088 0.000 1.752 45 H HN 0.196 nan 8.280 nan 0.000 0.797 46 G N 0.043 108.848 108.800 0.008 0.000 2.141 46 G HA2 -0.302 3.659 3.960 0.001 0.000 0.242 46 G HA3 -0.302 3.659 3.960 0.001 0.000 0.242 46 G C 0.200 175.095 174.900 -0.009 0.000 0.982 46 G CA 0.717 45.850 45.100 0.055 0.000 0.662 46 G HN 0.862 nan 8.290 nan 0.000 0.527 47 D N -1.943 118.430 120.400 -0.046 0.000 3.587 47 D HA -0.248 4.393 4.640 0.001 0.000 0.199 47 D C 0.903 177.033 176.300 -0.284 0.000 1.393 47 D CA 2.792 56.744 54.000 -0.081 0.000 2.278 47 D CB -2.003 38.819 40.800 0.036 0.000 1.271 47 D HN 1.718 nan 8.370 nan 0.000 0.427 48 T N -1.252 112.994 114.554 -0.513 0.000 2.893 48 T HA 0.778 5.129 4.350 0.001 0.000 0.291 48 T C -0.440 173.837 174.700 -0.706 0.000 1.028 48 T CA -0.969 60.635 62.100 -0.827 0.000 0.995 48 T CB 3.353 71.462 68.868 -1.265 0.000 1.051 48 T HN 0.129 nan 8.240 nan 0.000 0.470 49 R N 1.644 121.888 120.500 -0.427 0.000 2.621 49 R HA 0.454 4.794 4.340 0.001 0.000 0.284 49 R C -0.774 175.601 176.300 0.125 0.000 0.998 49 R CA -0.949 55.108 56.100 -0.072 0.000 0.895 49 R CB 1.812 31.957 30.300 -0.258 0.000 1.195 49 R HN 0.647 nan 8.270 nan 0.000 0.450 50 I N 3.675 124.334 120.570 0.147 0.000 2.529 50 I HA 0.263 4.433 4.170 0.001 0.000 0.284 50 I C 0.792 176.886 176.117 -0.038 0.000 1.082 50 I CA -0.346 60.947 61.300 -0.013 0.000 1.406 50 I CB 0.676 38.554 38.000 -0.203 0.000 1.405 50 I HN 0.530 nan 8.210 nan 0.000 0.548 51 I N 7.429 127.972 120.570 -0.046 0.000 2.378 51 I HA 0.384 4.554 4.170 0.001 0.000 0.291 51 I C -0.344 175.659 176.117 -0.189 0.000 0.992 51 I CA -0.512 60.730 61.300 -0.096 0.000 1.154 51 I CB 0.704 38.661 38.000 -0.071 0.000 1.315 51 I HN 0.572 nan 8.210 nan 0.000 0.448 52 R N 5.029 125.428 120.500 -0.169 0.000 2.778 52 R HA 0.489 4.830 4.340 0.001 0.000 0.277 52 R C -0.383 175.820 176.300 -0.162 0.000 0.977 52 R CA -0.539 55.444 56.100 -0.195 0.000 0.950 52 R CB 1.703 32.012 30.300 0.016 0.000 1.165 52 R HN 0.732 nan 8.270 nan 0.000 0.474 53 H N 0.196 119.306 119.070 0.067 0.000 2.430 53 H HA 0.269 4.825 4.556 0.001 0.000 0.297 53 H C 0.190 175.578 175.328 0.100 0.000 1.016 53 H CA 0.063 56.144 56.048 0.055 0.000 1.294 53 H CB 0.416 30.189 29.762 0.018 0.000 1.465 53 H HN 0.563 nan 8.280 nan 0.000 0.547 54 A N 1.307 124.228 122.820 0.168 0.000 2.484 54 A HA 0.082 4.403 4.320 0.001 0.000 0.268 54 A C -1.197 176.468 177.584 0.134 0.000 1.114 54 A CA 0.334 52.438 52.037 0.112 0.000 0.780 54 A CB -0.827 18.195 19.000 0.036 0.000 1.061 54 A HN 0.514 nan 8.150 nan 0.000 0.505 55 Y N 2.559 122.851 120.300 -0.013 0.000 2.402 55 Y HA 0.425 4.976 4.550 0.001 0.000 0.332 55 Y C 1.403 177.265 175.900 -0.064 0.000 0.960 55 Y CA -0.009 58.090 58.100 -0.003 0.000 1.228 55 Y CB 1.392 39.922 38.460 0.118 0.000 1.120 55 Y HN 0.756 nan 8.280 nan 0.000 0.491 56 G N 2.716 111.213 108.800 -0.506 0.000 2.471 56 G HA2 -0.202 3.758 3.960 0.001 0.000 0.219 56 G HA3 -0.202 3.758 3.960 0.001 0.000 0.219 56 G C 0.985 175.766 174.900 -0.199 0.000 1.125 56 G CA 0.563 45.348 45.100 -0.524 0.000 0.775 56 G HN 0.625 nan 8.290 nan 0.000 0.548 57 E N -0.438 119.543 120.200 -0.365 0.000 2.482 57 E HA 0.374 4.725 4.350 0.001 0.000 0.196 57 E C 0.951 177.610 176.600 0.098 0.000 1.047 57 E CA 0.670 56.940 56.400 -0.217 0.000 0.869 57 E CB 0.388 29.766 29.700 -0.536 0.000 0.836 57 E HN 0.396 nan 8.360 nan 0.000 0.520 58 G N 0.399 109.315 108.800 0.193 0.000 2.249 58 G HA2 -0.049 3.911 3.960 0.001 0.000 0.252 58 G HA3 -0.049 3.911 3.960 0.001 0.000 0.252 58 G C 0.028 175.169 174.900 0.403 0.000 1.697 58 G CA -0.504 44.797 45.100 0.334 0.000 0.916 58 G HN 0.106 nan 8.290 nan 0.000 0.725 59 R N 1.041 121.695 120.500 0.257 0.000 2.193 59 R HA -0.093 4.247 4.340 0.001 0.000 0.229 59 R C 1.597 178.028 176.300 0.219 0.000 1.110 59 R CA 1.759 58.011 56.100 0.253 0.000 0.988 59 R CB -0.088 30.378 30.300 0.277 0.000 0.871 59 R HN 0.549 nan 8.270 nan 0.000 0.458 60 E N 0.815 121.120 120.200 0.174 0.000 2.478 60 E HA -0.179 4.172 4.350 0.001 0.000 0.198 60 E C 0.781 177.327 176.600 -0.089 0.000 1.046 60 E CA 0.802 57.203 56.400 0.001 0.000 0.870 60 E CB -0.463 29.140 29.700 -0.162 0.000 0.818 60 E HN 0.590 nan 8.360 nan 0.000 0.527 61 Y N 0.587 120.868 120.300 -0.032 0.000 2.544 61 Y HA 0.012 4.562 4.550 0.001 0.000 0.286 61 Y C 2.331 178.225 175.900 -0.010 0.000 1.141 61 Y CA 0.155 58.210 58.100 -0.075 0.000 1.299 61 Y CB 0.316 38.667 38.460 -0.181 0.000 1.030 61 Y HN -0.122 nan 8.280 nan 0.000 0.543 62 V N 1.194 121.140 119.914 0.053 0.000 2.255 62 V HA -0.250 3.870 4.120 0.001 0.000 0.247 62 V C -0.425 175.654 176.094 -0.024 0.000 1.051 62 V CA 2.031 64.276 62.300 -0.092 0.000 1.018 62 V CB -1.590 29.856 31.823 -0.629 0.000 0.641 62 V HN 0.284 nan 8.190 nan 0.000 0.445 63 P HA -0.134 nan 4.420 nan 0.000 0.217 63 P C 1.870 179.214 177.300 0.074 0.000 1.150 63 P CA 1.111 64.243 63.100 0.053 0.000 0.832 63 P CB -0.049 31.700 31.700 0.082 0.000 0.787 64 L N -0.451 120.833 121.223 0.102 0.000 2.093 64 L HA -0.014 4.327 4.340 0.001 0.000 0.208 64 L C 2.231 179.246 176.870 0.242 0.000 1.085 64 L CA 1.730 56.643 54.840 0.123 0.000 0.755 64 L CB -1.474 40.664 42.059 0.131 0.000 0.904 64 L HN -0.129 nan 8.230 nan 0.000 0.435 65 A N -0.648 122.369 122.820 0.328 0.000 1.902 65 A HA -0.151 4.170 4.320 0.001 0.000 0.217 65 A C 2.233 179.839 177.584 0.037 0.000 1.181 65 A CA 1.874 53.991 52.037 0.134 0.000 0.623 65 A CB -0.782 18.280 19.000 0.104 0.000 0.818 65 A HN 0.473 nan 8.150 nan 0.000 0.443 66 L N -1.287 119.933 121.223 -0.006 0.000 2.056 66 L HA -0.147 4.194 4.340 0.001 0.000 0.207 66 L C 2.748 179.576 176.870 -0.070 0.000 1.078 66 L CA 1.587 56.364 54.840 -0.105 0.000 0.749 66 L CB -0.424 41.586 42.059 -0.080 0.000 0.901 66 L HN 0.355 nan 8.230 nan 0.000 0.433 67 R N 0.313 120.793 120.500 -0.032 0.000 2.081 67 R HA -0.108 4.233 4.340 0.001 0.000 0.235 67 R C 2.318 178.538 176.300 -0.133 0.000 1.131 67 R CA 1.917 57.989 56.100 -0.046 0.000 0.960 67 R CB -0.652 29.631 30.300 -0.030 0.000 0.856 67 R HN 0.159 nan 8.270 nan 0.000 0.436 68 S N 0.333 115.936 115.700 -0.162 0.000 2.368 68 S HA -0.179 4.291 4.470 0.001 0.000 0.225 68 S C 1.721 176.095 174.600 -0.377 0.000 1.030 68 S CA 1.358 59.354 58.200 -0.340 0.000 0.999 68 S CB -0.363 62.708 63.200 -0.216 0.000 0.844 68 S HN 0.379 nan 8.310 nan 0.000 0.459 69 Q N 1.513 121.239 119.800 -0.123 0.000 2.096 69 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 69 Q C 1.821 177.743 176.000 -0.129 0.000 0.982 69 Q CA 1.762 57.502 55.803 -0.105 0.000 0.850 69 Q CB -0.335 28.333 28.738 -0.118 0.000 0.901 69 Q HN 0.610 nan 8.270 nan 0.000 0.422 70 E N -0.353 119.820 120.200 -0.045 0.000 2.058 70 E HA -0.199 4.151 4.350 0.001 0.000 0.194 70 E C 2.011 178.621 176.600 0.016 0.000 0.997 70 E CA 1.426 57.860 56.400 0.056 0.000 0.801 70 E CB -0.219 29.496 29.700 0.025 0.000 0.746 70 E HN 0.371 nan 8.360 nan 0.000 0.450 71 L N -0.719 120.423 121.223 -0.135 0.000 2.141 71 L HA -0.149 4.192 4.340 0.001 0.000 0.209 71 L C 2.197 178.965 176.870 -0.170 0.000 1.094 71 L CA 1.065 55.793 54.840 -0.187 0.000 0.763 71 L CB -0.366 41.484 42.059 -0.347 0.000 0.908 71 L HN 0.283 nan 8.230 nan 0.000 0.437 72 W N -1.440 119.774 121.300 -0.143 0.000 2.381 72 W HA -0.204 4.456 4.660 0.001 0.000 0.301 72 W C 2.452 178.869 176.519 -0.170 0.000 1.205 72 W CA 0.051 57.259 57.345 -0.228 0.000 1.285 72 W CB -0.343 28.883 29.460 -0.389 0.000 1.133 72 W HN 0.035 nan 8.180 nan 0.000 0.521 73 Y N 0.832 121.194 120.300 0.103 0.000 2.224 73 Y HA -0.213 4.338 4.550 0.001 0.000 0.289 73 Y C 2.242 178.184 175.900 0.071 0.000 1.146 73 Y CA 1.338 59.479 58.100 0.069 0.000 1.182 73 Y CB -1.051 37.424 38.460 0.026 0.000 0.983 73 Y HN 0.087 nan 8.280 nan 0.000 0.524 74 E N -0.535 119.789 120.200 0.205 0.000 2.051 74 E HA -0.230 4.121 4.350 0.001 0.000 0.192 74 E C 2.108 178.779 176.600 0.119 0.000 0.991 74 E CA 1.294 57.779 56.400 0.142 0.000 0.799 74 E CB -0.433 29.338 29.700 0.117 0.000 0.748 74 E HN 0.275 nan 8.360 nan 0.000 0.449 75 L N 1.624 122.896 121.223 0.082 0.000 2.046 75 L HA -0.195 4.145 4.340 0.001 0.000 0.208 75 L C 2.244 179.142 176.870 0.046 0.000 1.077 75 L CA 1.885 56.725 54.840 -0.001 0.000 0.747 75 L CB -0.429 41.564 42.059 -0.110 0.000 0.896 75 L HN -0.009 nan 8.230 nan 0.000 0.432 76 E N 0.011 120.280 120.200 0.115 0.000 2.114 76 E HA -0.283 4.067 4.350 0.001 0.000 0.199 76 E C 2.125 178.791 176.600 0.110 0.000 1.008 76 E CA 1.908 58.386 56.400 0.130 0.000 0.810 76 E CB -0.118 29.717 29.700 0.225 0.000 0.739 76 E HN 0.489 nan 8.360 nan 0.000 0.456 77 K N -0.282 120.191 120.400 0.121 0.000 2.288 77 K HA -0.072 4.248 4.320 0.001 0.000 0.201 77 K C 1.797 178.450 176.600 0.088 0.000 1.048 77 K CA 1.208 57.555 56.287 0.100 0.000 0.956 77 K CB 0.053 32.613 32.500 0.101 0.000 0.746 77 K HN 0.231 nan 8.250 nan 0.000 0.461 78 E N -0.186 120.067 120.200 0.088 0.000 2.447 78 E HA -0.004 4.347 4.350 0.001 0.000 0.195 78 E C 0.367 177.023 176.600 0.094 0.000 1.028 78 E CA 0.303 56.761 56.400 0.098 0.000 0.876 78 E CB 0.733 30.507 29.700 0.123 0.000 0.885 78 E HN -0.006 nan 8.360 nan 0.000 0.500 79 T N -0.928 113.667 114.554 0.070 0.000 2.901 79 T HA 0.106 4.456 4.350 0.001 0.000 0.293 79 T C 0.519 175.237 174.700 0.031 0.000 1.084 79 T CA -0.801 61.338 62.100 0.064 0.000 1.008 79 T CB 1.169 70.053 68.868 0.026 0.000 1.170 79 T HN 0.181 nan 8.240 nan 0.000 0.509 80 H N 1.036 120.040 119.070 -0.109 0.000 2.535 80 H HA 0.158 4.715 4.556 0.001 0.000 0.273 80 H C 0.213 175.422 175.328 -0.199 0.000 0.983 80 H CA 0.116 56.067 56.048 -0.162 0.000 1.238 80 H CB -0.379 29.256 29.762 -0.213 0.000 1.412 80 H HN 0.475 nan 8.280 nan 0.000 0.562 81 H N 1.779 120.505 119.070 -0.573 0.000 2.732 81 H HA 0.139 4.696 4.556 0.001 0.000 0.351 81 H C 0.097 175.290 175.328 -0.224 0.000 1.090 81 H CA -0.199 55.606 56.048 -0.405 0.000 1.431 81 H CB 1.480 31.009 29.762 -0.387 0.000 1.447 81 H HN 0.093 nan 8.280 nan 0.000 0.582 82 K N 2.516 122.852 120.400 -0.107 0.000 2.379 82 K HA 0.036 4.357 4.320 0.001 0.000 0.284 82 K C 0.560 177.128 176.600 -0.053 0.000 1.044 82 K CA -0.068 56.127 56.287 -0.152 0.000 0.974 82 K CB 0.163 32.421 32.500 -0.402 0.000 0.962 82 K HN 0.401 nan 8.250 nan 0.000 0.474 83 I N 3.572 124.180 120.570 0.064 0.000 3.194 83 I HA 0.195 4.365 4.170 0.001 0.000 0.271 83 I C 0.197 176.448 176.117 0.223 0.000 1.150 83 I CA 0.460 61.822 61.300 0.104 0.000 1.440 83 I CB -0.487 37.553 38.000 0.068 0.000 1.276 83 I HN 0.560 nan 8.210 nan 0.000 0.457 84 F N 0.785 120.776 119.950 0.069 0.000 2.574 84 F HA 0.503 5.030 4.527 0.001 0.000 0.313 84 F C -0.882 174.982 175.800 0.108 0.000 1.130 84 F CA -0.302 57.692 58.000 -0.009 0.000 0.936 84 F CB 1.818 40.736 39.000 -0.138 0.000 1.219 84 F HN -0.313 nan 8.300 nan 0.000 0.445 85 T N 5.479 119.603 114.554 -0.717 0.000 2.812 85 T HA 0.233 4.584 4.350 0.001 0.000 0.282 85 T C -0.528 173.599 174.700 -0.955 0.000 0.990 85 T CA -0.772 60.999 62.100 -0.548 0.000 0.960 85 T CB 1.423 70.233 68.868 -0.096 0.000 0.948 85 T HN 0.551 nan 8.240 nan 0.000 0.438 86 K N 3.056 123.103 120.400 -0.588 0.000 2.307 86 K HA 0.095 4.415 4.320 0.001 0.000 0.240 86 K C 1.471 178.074 176.600 0.005 0.000 1.214 86 K CA -0.164 55.970 56.287 -0.255 0.000 1.149 86 K CB -0.288 32.324 32.500 0.186 0.000 1.668 86 K HN 0.766 nan 8.250 nan 0.000 0.314 87 T N -0.925 113.630 114.554 0.002 0.000 3.055 87 T HA 0.093 4.444 4.350 0.001 0.000 0.265 87 T C 0.958 175.784 174.700 0.210 0.000 1.111 87 T CA 0.244 62.430 62.100 0.143 0.000 1.118 87 T CB -0.241 68.725 68.868 0.164 0.000 0.909 87 T HN 0.568 nan 8.240 nan 0.000 0.501 88 G N 0.077 108.955 108.800 0.129 0.000 2.787 88 G HA2 0.028 3.989 3.960 0.001 0.000 0.685 88 G HA3 0.028 3.989 3.960 0.001 0.000 0.685 88 G C -0.871 174.025 174.900 -0.007 0.000 1.437 88 G CA -0.573 44.532 45.100 0.008 0.000 0.872 88 G HN 0.863 nan 8.290 nan 0.000 0.566 89 V N 1.659 121.447 119.914 -0.210 0.000 2.577 89 V HA 0.630 4.750 4.120 0.001 0.000 0.303 89 V C 0.056 176.136 176.094 -0.024 0.000 1.042 89 V CA -0.726 61.515 62.300 -0.099 0.000 0.872 89 V CB 1.571 33.308 31.823 -0.143 0.000 0.998 89 V HN 1.094 nan 8.190 nan 0.000 0.423 90 L N 6.465 127.722 121.223 0.057 0.000 2.289 90 L HA 0.721 5.062 4.340 0.001 0.000 0.285 90 L C -0.515 176.358 176.870 0.004 0.000 1.049 90 L CA 0.175 55.048 54.840 0.056 0.000 0.804 90 L CB 1.620 43.517 42.059 -0.269 0.000 1.195 90 L HN 0.451 nan 8.230 nan 0.000 0.428 91 V N 6.636 126.575 119.914 0.042 0.000 2.409 91 V HA 0.569 4.690 4.120 0.001 0.000 0.291 91 V C -0.467 175.697 176.094 0.117 0.000 1.020 91 V CA -0.415 61.899 62.300 0.023 0.000 0.848 91 V CB 1.084 32.882 31.823 -0.042 0.000 0.990 91 V HN 0.690 nan 8.190 nan 0.000 0.430 92 F N 2.411 122.429 119.950 0.113 0.000 2.629 92 F HA 1.065 5.593 4.527 0.001 0.000 0.316 92 F C 0.004 175.849 175.800 0.076 0.000 1.081 92 F CA -1.222 56.839 58.000 0.103 0.000 0.954 92 F CB 1.826 40.908 39.000 0.136 0.000 1.337 92 F HN 0.762 nan 8.300 nan 0.000 0.474 93 G N -0.003 109.011 108.800 0.357 0.000 2.451 93 G HA2 0.539 4.500 3.960 0.001 0.000 0.292 93 G HA3 0.539 4.500 3.960 0.001 0.000 0.292 93 G C -3.627 170.891 174.900 -0.636 0.000 1.427 93 G CA -1.305 43.739 45.100 -0.092 0.000 0.792 93 G HN 0.515 nan 8.290 nan 0.000 0.498 94 P HA 0.189 nan 4.420 nan 0.000 0.271 94 P C -0.342 176.826 177.300 -0.221 0.000 1.220 94 P CA -0.100 62.597 63.100 -0.673 0.000 0.768 94 P CB 1.063 32.539 31.700 -0.373 0.000 0.848 95 K N 2.611 122.954 120.400 -0.095 0.000 2.472 95 K HA 0.182 4.503 4.320 0.001 0.000 0.280 95 K C 1.226 177.819 176.600 -0.012 0.000 1.028 95 K CA 0.944 57.219 56.287 -0.020 0.000 1.045 95 K CB -0.793 31.721 32.500 0.023 0.000 0.902 95 K HN 0.786 nan 8.250 nan 0.000 0.478 96 G N 3.572 112.367 108.800 -0.007 0.000 2.184 96 G HA2 -0.278 3.683 3.960 0.001 0.000 0.264 96 G HA3 -0.278 3.683 3.960 0.001 0.000 0.264 96 G C 0.311 175.210 174.900 -0.000 0.000 0.975 96 G CA 0.595 45.695 45.100 0.001 0.000 0.642 96 G HN 0.777 nan 8.290 nan 0.000 0.536 97 E N -0.484 119.708 120.200 -0.013 0.000 2.660 97 E HA 0.335 4.685 4.350 0.001 0.000 0.216 97 E C 0.141 176.741 176.600 0.000 0.000 0.986 97 E CA 0.476 56.873 56.400 -0.006 0.000 1.037 97 E CB 0.978 30.673 29.700 -0.009 0.000 1.041 97 E HN 0.264 nan 8.360 nan 0.000 0.480 98 S N 0.010 115.712 115.700 0.004 0.000 2.756 98 S HA 0.489 4.960 4.470 0.001 0.000 0.303 98 S C 0.623 175.249 174.600 0.044 0.000 1.135 98 S CA -0.268 57.954 58.200 0.036 0.000 1.066 98 S CB 1.265 64.495 63.200 0.051 0.000 1.008 98 S HN 0.196 nan 8.310 nan 0.000 0.482 99 A N 4.662 127.516 122.820 0.056 0.000 1.972 99 A HA 0.044 4.364 4.320 0.001 0.000 0.219 99 A C 1.609 179.229 177.584 0.058 0.000 1.169 99 A CA 1.346 53.411 52.037 0.047 0.000 0.635 99 A CB -0.786 18.242 19.000 0.046 0.000 0.810 99 A HN 0.941 nan 8.150 nan 0.000 0.446 100 F N 0.792 120.707 119.950 -0.058 0.000 2.102 100 F HA -0.150 4.378 4.527 0.001 0.000 0.298 100 F C 2.217 177.971 175.800 -0.077 0.000 1.105 100 F CA 2.024 59.969 58.000 -0.091 0.000 1.239 100 F CB -0.435 38.499 39.000 -0.109 0.000 0.991 100 F HN 0.023 nan 8.300 nan 0.000 0.474 101 V N 0.644 120.487 119.914 -0.118 0.000 2.343 101 V HA -0.282 3.838 4.120 0.001 0.000 0.247 101 V C 2.755 178.755 176.094 -0.158 0.000 1.051 101 V CA 1.729 63.918 62.300 -0.185 0.000 1.036 101 V CB -1.654 30.157 31.823 -0.021 0.000 0.654 101 V HN 0.497 nan 8.190 nan 0.000 0.451 102 A N 0.112 122.881 122.820 -0.085 0.000 1.877 102 A HA -0.258 4.062 4.320 0.001 0.000 0.216 102 A C 2.214 179.756 177.584 -0.070 0.000 1.186 102 A CA 2.078 54.083 52.037 -0.054 0.000 0.620 102 A CB -0.509 18.479 19.000 -0.020 0.000 0.822 102 A HN 0.552 nan 8.150 nan 0.000 0.443 103 E N -0.357 119.786 120.200 -0.095 0.000 2.150 103 E HA -0.094 4.256 4.350 0.001 0.000 0.193 103 E C 1.937 178.464 176.600 -0.123 0.000 0.985 103 E CA 1.774 58.126 56.400 -0.080 0.000 0.814 103 E CB -0.483 29.183 29.700 -0.056 0.000 0.752 103 E HN 0.533 nan 8.360 nan 0.000 0.466 104 T N 0.445 114.840 114.554 -0.265 0.000 2.708 104 T HA -0.164 4.187 4.350 0.001 0.000 0.266 104 T C 1.845 176.478 174.700 -0.111 0.000 1.037 104 T CA 1.749 63.689 62.100 -0.267 0.000 1.146 104 T CB -0.223 68.366 68.868 -0.465 0.000 0.865 104 T HN 0.204 nan 8.240 nan 0.000 0.435 105 M N 0.654 120.201 119.600 -0.088 0.000 2.117 105 M HA -0.073 4.407 4.480 0.001 0.000 0.262 105 M C 2.518 178.822 176.300 0.006 0.000 1.065 105 M CA 1.310 56.596 55.300 -0.024 0.000 1.114 105 M CB -0.287 32.305 32.600 -0.014 0.000 1.361 105 M HN 0.072 nan 8.290 nan 0.000 0.408 106 E N 0.428 120.630 120.200 0.003 0.000 2.077 106 E HA -0.127 4.223 4.350 0.001 0.000 0.193 106 E C 2.126 178.768 176.600 0.069 0.000 0.989 106 E CA 1.499 57.916 56.400 0.028 0.000 0.800 106 E CB -0.244 29.469 29.700 0.023 0.000 0.746 106 E HN 0.489 nan 8.360 nan 0.000 0.452 107 A N 1.338 124.209 122.820 0.086 0.000 1.902 107 A HA -0.086 4.235 4.320 0.001 0.000 0.217 107 A C 2.410 180.120 177.584 0.209 0.000 1.181 107 A CA 1.974 54.121 52.037 0.183 0.000 0.623 107 A CB -0.523 18.563 19.000 0.144 0.000 0.818 107 A HN 0.266 nan 8.150 nan 0.000 0.443 108 A N -0.379 122.510 122.820 0.115 0.000 1.902 108 A HA -0.164 4.156 4.320 0.001 0.000 0.217 108 A C 2.147 179.794 177.584 0.104 0.000 1.181 108 A CA 1.843 53.944 52.037 0.106 0.000 0.623 108 A CB -0.422 18.617 19.000 0.064 0.000 0.818 108 A HN 0.513 nan 8.150 nan 0.000 0.443 109 K N -0.785 119.662 120.400 0.078 0.000 2.002 109 K HA -0.198 4.122 4.320 0.001 0.000 0.209 109 K C 2.192 178.816 176.600 0.040 0.000 1.048 109 K CA 1.701 58.020 56.287 0.053 0.000 0.930 109 K CB -0.173 32.348 32.500 0.035 0.000 0.714 109 K HN 0.685 nan 8.250 nan 0.000 0.438 110 E N 0.037 120.259 120.200 0.037 0.000 2.118 110 E HA -0.204 4.146 4.350 0.001 0.000 0.195 110 E C 0.876 177.362 176.600 -0.190 0.000 0.992 110 E CA 1.452 57.804 56.400 -0.079 0.000 0.804 110 E CB 0.074 29.711 29.700 -0.104 0.000 0.741 110 E HN 0.416 nan 8.360 nan 0.000 0.458 111 H N -0.819 118.275 119.070 0.040 0.000 2.520 111 H HA 0.329 4.886 4.556 0.001 0.000 0.284 111 H C -0.311 175.041 175.328 0.039 0.000 1.037 111 H CA 0.468 56.542 56.048 0.042 0.000 1.168 111 H CB 0.752 30.549 29.762 0.058 0.000 1.497 111 H HN -0.035 nan 8.280 nan 0.000 0.547 112 S N 0.949 116.712 115.700 0.105 0.000 3.550 112 S HA -0.176 4.295 4.470 0.001 0.000 0.372 112 S C 0.085 174.739 174.600 0.090 0.000 0.966 112 S CA 0.087 58.333 58.200 0.077 0.000 1.229 112 S CB -1.659 61.572 63.200 0.051 0.000 0.917 112 S HN 0.378 nan 8.310 nan 0.000 0.496 113 L N 0.848 122.135 121.223 0.106 0.000 2.375 113 L HA 0.311 4.652 4.340 0.001 0.000 0.271 113 L C 1.014 177.933 176.870 0.082 0.000 1.107 113 L CA -0.459 54.441 54.840 0.099 0.000 0.806 113 L CB 0.642 42.770 42.059 0.115 0.000 1.146 113 L HN 0.101 nan 8.230 nan 0.000 0.447 114 T N 3.066 117.668 114.554 0.080 0.000 2.738 114 T HA 0.364 4.715 4.350 0.001 0.000 0.293 114 T C -0.058 174.684 174.700 0.071 0.000 0.913 114 T CA -0.312 61.834 62.100 0.076 0.000 1.103 114 T CB 0.106 69.021 68.868 0.079 0.000 0.880 114 T HN 0.428 nan 8.240 nan 0.000 0.526 115 V N 0.529 120.490 119.914 0.079 0.000 3.078 115 V HA 0.705 4.825 4.120 0.001 0.000 0.311 115 V C -1.205 174.972 176.094 0.138 0.000 1.138 115 V CA -1.290 61.062 62.300 0.088 0.000 1.007 115 V CB 2.641 34.506 31.823 0.071 0.000 1.045 115 V HN 0.484 nan 8.190 nan 0.000 0.432 116 D N 2.586 123.116 120.400 0.217 0.000 2.217 116 D HA 0.653 5.294 4.640 0.001 0.000 0.243 116 D C -0.633 175.796 176.300 0.216 0.000 1.054 116 D CA 0.007 54.146 54.000 0.232 0.000 0.838 116 D CB 2.321 43.314 40.800 0.322 0.000 1.162 116 D HN 0.582 nan 8.370 nan 0.000 0.472 117 L N 2.830 124.143 121.223 0.150 0.000 2.307 117 L HA 0.592 4.933 4.340 0.001 0.000 0.284 117 L C -0.003 176.941 176.870 0.122 0.000 1.023 117 L CA -0.728 54.192 54.840 0.132 0.000 0.810 117 L CB 0.909 43.023 42.059 0.091 0.000 1.231 117 L HN 0.201 nan 8.230 nan 0.000 0.423 118 L N 1.068 122.374 121.223 0.140 0.000 2.491 118 L HA 0.834 5.174 4.340 0.001 0.000 0.254 118 L C -1.348 175.589 176.870 0.112 0.000 1.048 118 L CA -0.821 54.086 54.840 0.112 0.000 0.855 118 L CB 2.441 44.566 42.059 0.111 0.000 1.466 118 L HN 0.674 nan 8.230 nan 0.000 0.409 119 E N -0.238 120.010 120.200 0.081 0.000 2.392 119 E HA 0.627 4.978 4.350 0.001 0.000 0.279 119 E C 0.065 176.697 176.600 0.052 0.000 0.964 119 E CA -0.527 55.920 56.400 0.079 0.000 0.777 119 E CB 1.975 31.719 29.700 0.073 0.000 1.249 119 E HN 1.141 nan 8.360 nan 0.000 0.449 120 G N 2.534 111.366 108.800 0.054 0.000 2.611 120 G HA2 -0.440 3.520 3.960 0.001 0.000 0.301 120 G HA3 -0.440 3.520 3.960 0.001 0.000 0.301 120 G C 0.593 175.483 174.900 -0.016 0.000 1.233 120 G CA 0.840 45.950 45.100 0.018 0.000 0.993 120 G HN 0.738 nan 8.290 nan 0.000 0.553 121 D N 0.958 121.342 120.400 -0.026 0.000 2.265 121 D HA -0.020 4.621 4.640 0.001 0.000 0.208 121 D C 2.436 178.714 176.300 -0.037 0.000 0.977 121 D CA 1.708 55.684 54.000 -0.040 0.000 0.871 121 D CB -0.289 40.487 40.800 -0.040 0.000 0.925 121 D HN 0.672 nan 8.370 nan 0.000 0.485 122 E N -0.373 119.813 120.200 -0.024 0.000 2.118 122 E HA -0.165 4.186 4.350 0.001 0.000 0.195 122 E C 2.292 178.873 176.600 -0.032 0.000 0.992 122 E CA 0.679 57.058 56.400 -0.036 0.000 0.804 122 E CB 0.006 29.697 29.700 -0.016 0.000 0.741 122 E HN 0.431 nan 8.360 nan 0.000 0.458 123 I N 1.452 122.042 120.570 0.033 0.000 2.202 123 I HA -0.284 3.887 4.170 0.001 0.000 0.242 123 I C 1.874 178.063 176.117 0.120 0.000 1.091 123 I CA 1.318 62.704 61.300 0.143 0.000 1.368 123 I CB -0.381 37.677 38.000 0.095 0.000 1.058 123 I HN 0.098 nan 8.210 nan 0.000 0.410 124 N N 0.601 119.309 118.700 0.013 0.000 2.223 124 N HA -0.170 4.570 4.740 0.001 0.000 0.185 124 N C 1.751 177.245 175.510 -0.027 0.000 1.016 124 N CA 0.880 53.926 53.050 -0.006 0.000 0.863 124 N CB -0.030 38.425 38.487 -0.054 0.000 0.983 124 N HN 0.351 nan 8.380 nan 0.000 0.429 125 K N 0.869 121.229 120.400 -0.066 0.000 2.062 125 K HA -0.080 4.241 4.320 0.001 0.000 0.205 125 K C 2.182 178.671 176.600 -0.185 0.000 1.051 125 K CA 0.722 56.945 56.287 -0.107 0.000 0.941 125 K CB -0.036 32.400 32.500 -0.107 0.000 0.719 125 K HN 0.109 nan 8.250 nan 0.000 0.440 126 R N -0.088 120.233 120.500 -0.298 0.000 2.075 126 R HA -0.085 4.256 4.340 0.001 0.000 0.232 126 R C 0.039 175.932 176.300 -0.678 0.000 1.126 126 R CA 0.955 56.674 56.100 -0.635 0.000 0.963 126 R CB 0.265 29.891 30.300 -1.122 0.000 0.858 126 R HN 0.137 nan 8.270 nan 0.000 0.435 127 W N 2.008 123.236 121.300 -0.120 0.000 2.394 127 W HA 0.367 5.028 4.660 0.001 0.000 0.312 127 W C -2.544 173.943 176.519 -0.054 0.000 0.981 127 W CA -2.789 54.501 57.345 -0.091 0.000 1.519 127 W CB 0.992 30.363 29.460 -0.147 0.000 1.304 127 W HN -0.017 nan 8.180 nan 0.000 0.412 128 P HA 0.134 nan 4.420 nan 0.000 0.268 128 P C 0.996 178.267 177.300 -0.049 0.000 1.204 128 P CA 1.480 64.579 63.100 -0.001 0.000 0.768 128 P CB 0.914 32.582 31.700 -0.052 0.000 0.842 129 G N 2.182 110.932 108.800 -0.084 0.000 2.238 129 G HA2 -0.174 3.786 3.960 0.001 0.000 0.217 129 G HA3 -0.174 3.786 3.960 0.001 0.000 0.217 129 G C -0.017 174.966 174.900 0.139 0.000 0.996 129 G CA -0.432 44.553 45.100 -0.191 0.000 0.632 129 G HN 0.472 nan 8.290 nan 0.000 0.503 130 I N 2.525 123.192 120.570 0.162 0.000 2.354 130 I HA 0.520 4.690 4.170 0.001 0.000 0.292 130 I C 0.205 176.313 176.117 -0.015 0.000 0.989 130 I CA -0.149 61.221 61.300 0.116 0.000 1.188 130 I CB 1.976 40.046 38.000 0.117 0.000 1.342 130 I HN 0.209 nan 8.210 nan 0.000 0.457 131 T N 3.681 118.184 114.554 -0.084 0.000 2.991 131 T HA 0.569 4.919 4.350 0.001 0.000 0.347 131 T C -0.440 174.111 174.700 -0.248 0.000 1.122 131 T CA -0.701 61.302 62.100 -0.163 0.000 1.062 131 T CB 0.551 69.315 68.868 -0.173 0.000 1.043 131 T HN 0.350 nan 8.240 nan 0.000 0.491 132 V N 0.645 120.369 119.914 -0.316 0.000 2.732 132 V HA 0.830 4.950 4.120 0.001 0.000 0.310 132 V C -2.720 173.108 176.094 -0.444 0.000 1.053 132 V CA -2.939 59.064 62.300 -0.495 0.000 0.957 132 V CB 0.906 32.303 31.823 -0.710 0.000 1.018 132 V HN 0.484 nan 8.190 nan 0.000 0.452 133 P HA 0.196 nan 4.420 nan 0.000 0.271 133 P C 0.622 177.836 177.300 -0.142 0.000 1.233 133 P CA -0.133 62.779 63.100 -0.313 0.000 0.789 133 P CB 0.451 31.990 31.700 -0.267 0.000 0.951 134 E N 0.823 120.993 120.200 -0.050 0.000 2.268 134 E HA -0.172 4.179 4.350 0.001 0.000 0.195 134 E C 0.881 177.524 176.600 0.072 0.000 0.995 134 E CA 1.150 57.550 56.400 0.001 0.000 0.836 134 E CB -0.492 29.203 29.700 -0.008 0.000 0.763 134 E HN 0.605 nan 8.360 nan 0.000 0.491 135 N N -0.479 118.302 118.700 0.135 0.000 2.370 135 N HA -0.078 4.662 4.740 0.001 0.000 0.198 135 N C -0.362 175.318 175.510 0.283 0.000 1.156 135 N CA -0.028 53.128 53.050 0.178 0.000 0.839 135 N CB 0.054 38.634 38.487 0.156 0.000 0.989 135 N HN -0.077 nan 8.380 nan 0.000 0.468 136 Y N 1.261 121.569 120.300 0.014 0.000 2.352 136 Y HA 0.338 4.889 4.550 0.001 0.000 0.326 136 Y C 0.263 176.183 175.900 0.032 0.000 1.166 136 Y CA -1.542 56.573 58.100 0.026 0.000 1.182 136 Y CB 0.809 39.246 38.460 -0.038 0.000 1.216 136 Y HN 0.227 nan 8.280 nan 0.000 0.474 137 N N 0.982 119.773 118.700 0.151 0.000 2.545 137 N HA 0.859 5.600 4.740 0.001 0.000 0.289 137 N C -1.693 173.931 175.510 0.190 0.000 1.279 137 N CA -0.962 52.171 53.050 0.138 0.000 0.824 137 N CB 1.829 40.369 38.487 0.088 0.000 1.395 137 N HN 0.610 nan 8.380 nan 0.000 0.526 138 A N -0.617 122.313 122.820 0.185 0.000 2.594 138 A HA 0.687 5.008 4.320 0.001 0.000 0.295 138 A C -1.626 176.073 177.584 0.191 0.000 1.071 138 A CA -0.776 51.402 52.037 0.234 0.000 0.685 138 A CB 1.003 20.189 19.000 0.309 0.000 1.285 138 A HN 0.813 nan 8.150 nan 0.000 0.405 139 I N 0.959 121.633 120.570 0.174 0.000 2.498 139 I HA 0.745 4.916 4.170 0.001 0.000 0.290 139 I C -1.848 174.406 176.117 0.228 0.000 1.032 139 I CA -0.894 60.503 61.300 0.161 0.000 1.073 139 I CB 1.248 39.285 38.000 0.061 0.000 1.251 139 I HN 0.647 nan 8.210 nan 0.000 0.426 140 F N 7.276 127.299 119.950 0.123 0.000 2.458 140 F HA 0.480 5.007 4.527 0.001 0.000 0.336 140 F C -0.463 175.406 175.800 0.115 0.000 1.114 140 F CA -0.472 57.609 58.000 0.134 0.000 0.987 140 F CB 1.407 40.594 39.000 0.311 0.000 1.130 140 F HN 0.495 nan 8.300 nan 0.000 0.458 141 E N 8.374 128.176 120.200 -0.664 0.000 2.101 141 E HA 0.319 4.670 4.350 0.001 0.000 0.260 141 E C -2.010 174.093 176.600 -0.828 0.000 0.897 141 E CA -2.317 53.773 56.400 -0.516 0.000 0.744 141 E CB 1.244 30.786 29.700 -0.264 0.000 1.140 141 E HN 0.366 nan 8.360 nan 0.000 0.419 142 P HA -0.095 nan 4.420 nan 0.000 0.221 142 P C 0.131 177.410 177.300 -0.036 0.000 1.150 142 P CA 1.074 63.984 63.100 -0.316 0.000 0.800 142 P CB 0.232 31.981 31.700 0.082 0.000 0.787 143 N N -1.043 117.680 118.700 0.039 0.000 2.412 143 N HA 0.039 4.780 4.740 0.001 0.000 0.184 143 N C 0.608 176.305 175.510 0.311 0.000 1.101 143 N CA -0.084 53.100 53.050 0.223 0.000 0.881 143 N CB 0.062 38.702 38.487 0.255 0.000 0.969 143 N HN 0.041 nan 8.380 nan 0.000 0.459 144 S N -0.807 114.934 115.700 0.068 0.000 2.661 144 S HA 0.705 5.175 4.470 0.001 0.000 0.265 144 S C 0.739 175.417 174.600 0.131 0.000 1.225 144 S CA -0.256 57.901 58.200 -0.072 0.000 0.986 144 S CB 1.419 64.431 63.200 -0.314 0.000 1.008 144 S HN 0.420 nan 8.310 nan 0.000 0.565 145 G N -0.916 107.967 108.800 0.138 0.000 2.485 145 G HA2 0.425 4.385 3.960 0.001 0.000 0.182 145 G HA3 0.425 4.385 3.960 0.001 0.000 0.182 145 G C -1.959 172.960 174.900 0.031 0.000 1.172 145 G CA -0.408 44.722 45.100 0.049 0.000 0.996 145 G HN 0.692 nan 8.290 nan 0.000 0.496 146 V N 0.974 120.790 119.914 -0.163 0.000 2.531 146 V HA 0.616 4.737 4.120 0.001 0.000 0.301 146 V C -0.353 175.498 176.094 -0.404 0.000 1.034 146 V CA -0.469 61.719 62.300 -0.187 0.000 0.865 146 V CB 1.363 33.124 31.823 -0.103 0.000 0.995 146 V HN 0.602 nan 8.190 nan 0.000 0.424 147 L N 4.265 125.253 121.223 -0.393 0.000 2.322 147 L HA 0.574 4.914 4.340 0.001 0.000 0.279 147 L C -0.859 175.562 176.870 -0.750 0.000 1.036 147 L CA -0.358 54.192 54.840 -0.484 0.000 0.807 147 L CB 1.401 43.173 42.059 -0.478 0.000 1.226 147 L HN 0.486 nan 8.230 nan 0.000 0.433 148 F N 0.967 120.710 119.950 -0.344 0.000 2.406 148 F HA 0.119 4.647 4.527 0.001 0.000 0.358 148 F C 1.553 177.131 175.800 -0.371 0.000 1.161 148 F CA -0.351 57.437 58.000 -0.353 0.000 1.185 148 F CB 0.741 39.559 39.000 -0.303 0.000 1.421 148 F HN 0.592 nan 8.300 nan 0.000 0.576 149 S N 0.641 116.077 115.700 -0.441 0.000 2.383 149 S HA -0.180 4.291 4.470 0.001 0.000 0.227 149 S C 1.603 176.023 174.600 -0.300 0.000 1.026 149 S CA 1.142 58.918 58.200 -0.708 0.000 0.981 149 S CB -0.300 62.011 63.200 -1.482 0.000 0.818 149 S HN 0.661 nan 8.310 nan 0.000 0.472 150 E N 1.796 121.876 120.200 -0.200 0.000 2.077 150 E HA -0.101 4.250 4.350 0.001 0.000 0.193 150 E C 1.878 178.385 176.600 -0.156 0.000 0.989 150 E CA 1.103 57.434 56.400 -0.115 0.000 0.800 150 E CB -0.293 29.377 29.700 -0.051 0.000 0.746 150 E HN 0.461 nan 8.360 nan 0.000 0.452 151 N N 0.617 119.220 118.700 -0.161 0.000 2.166 151 N HA -0.131 4.610 4.740 0.001 0.000 0.186 151 N C 1.777 177.143 175.510 -0.239 0.000 1.019 151 N CA 0.908 53.809 53.050 -0.248 0.000 0.856 151 N CB -0.615 37.781 38.487 -0.151 0.000 0.993 151 N HN 0.194 nan 8.380 nan 0.000 0.426 152 C N 0.683 119.899 119.300 -0.141 0.000 2.413 152 C HA -0.022 4.439 4.460 0.001 0.000 0.277 152 C C 2.701 177.633 174.990 -0.097 0.000 1.228 152 C CA 0.215 59.159 59.018 -0.123 0.000 1.731 152 C CB -1.081 26.685 27.740 0.045 0.000 2.042 152 C HN 0.411 nan 8.230 nan 0.000 0.468 153 I N 0.230 120.801 120.570 0.001 0.000 2.226 153 I HA -0.207 3.964 4.170 0.001 0.000 0.245 153 I C 2.841 178.933 176.117 -0.042 0.000 1.100 153 I CA 1.484 62.790 61.300 0.010 0.000 1.374 153 I CB -0.586 37.333 38.000 -0.135 0.000 1.057 153 I HN 0.319 nan 8.210 nan 0.000 0.413 154 R N 1.095 121.505 120.500 -0.150 0.000 2.083 154 R HA -0.207 4.134 4.340 0.001 0.000 0.237 154 R C 2.394 178.608 176.300 -0.142 0.000 1.137 154 R CA 1.785 57.769 56.100 -0.194 0.000 0.951 154 R CB -0.289 29.771 30.300 -0.400 0.000 0.851 154 R HN 0.374 nan 8.270 nan 0.000 0.434 155 A N -0.070 122.629 122.820 -0.202 0.000 1.877 155 A HA -0.186 4.135 4.320 0.001 0.000 0.216 155 A C 1.954 179.554 177.584 0.027 0.000 1.186 155 A CA 1.234 53.245 52.037 -0.044 0.000 0.620 155 A CB -0.828 18.106 19.000 -0.111 0.000 0.822 155 A HN 0.443 nan 8.150 nan 0.000 0.443 156 Y N -0.189 120.075 120.300 -0.060 0.000 2.181 156 Y HA -0.164 4.386 4.550 0.001 0.000 0.288 156 Y C 2.564 178.488 175.900 0.040 0.000 1.146 156 Y CA 1.354 59.410 58.100 -0.072 0.000 1.164 156 Y CB -0.608 37.799 38.460 -0.088 0.000 0.982 156 Y HN 0.368 nan 8.280 nan 0.000 0.515 157 R N 0.531 121.139 120.500 0.181 0.000 2.073 157 R HA -0.180 4.160 4.340 0.001 0.000 0.234 157 R C 2.024 178.399 176.300 0.125 0.000 1.134 157 R CA 1.919 58.089 56.100 0.117 0.000 0.952 157 R CB -0.182 30.154 30.300 0.060 0.000 0.850 157 R HN 0.386 nan 8.270 nan 0.000 0.433 158 E N 0.350 120.629 120.200 0.132 0.000 2.085 158 E HA -0.215 4.135 4.350 0.001 0.000 0.194 158 E C 2.104 178.802 176.600 0.162 0.000 0.994 158 E CA 1.548 58.036 56.400 0.147 0.000 0.801 158 E CB -0.106 29.709 29.700 0.192 0.000 0.743 158 E HN 0.352 nan 8.360 nan 0.000 0.453 159 L N 0.433 121.781 121.223 0.208 0.000 2.056 159 L HA -0.157 4.184 4.340 0.001 0.000 0.207 159 L C 2.581 179.590 176.870 0.231 0.000 1.078 159 L CA 0.985 55.978 54.840 0.255 0.000 0.749 159 L CB -0.449 41.843 42.059 0.388 0.000 0.901 159 L HN 0.143 nan 8.230 nan 0.000 0.433 160 A N -0.066 122.898 122.820 0.240 0.000 1.877 160 A HA -0.228 4.092 4.320 0.001 0.000 0.216 160 A C 2.186 179.820 177.584 0.084 0.000 1.186 160 A CA 1.737 53.858 52.037 0.140 0.000 0.620 160 A CB -0.490 18.581 19.000 0.117 0.000 0.822 160 A HN 0.447 nan 8.150 nan 0.000 0.443 161 E N -0.341 119.910 120.200 0.085 0.000 2.110 161 E HA -0.121 4.229 4.350 0.001 0.000 0.193 161 E C 2.281 178.920 176.600 0.065 0.000 0.988 161 E CA 0.860 57.298 56.400 0.063 0.000 0.804 161 E CB -0.293 29.443 29.700 0.060 0.000 0.745 161 E HN 0.624 nan 8.360 nan 0.000 0.458 162 A N 1.504 124.372 122.820 0.079 0.000 1.972 162 A HA -0.152 4.168 4.320 0.001 0.000 0.219 162 A C 1.964 179.582 177.584 0.057 0.000 1.169 162 A CA 1.050 53.129 52.037 0.070 0.000 0.635 162 A CB -0.187 18.864 19.000 0.085 0.000 0.810 162 A HN 0.012 nan 8.150 nan 0.000 0.446 163 R N -1.326 119.207 120.500 0.055 0.000 2.313 163 R HA 0.120 4.461 4.340 0.001 0.000 0.199 163 R C 1.234 177.551 176.300 0.029 0.000 0.958 163 R CA 0.804 56.924 56.100 0.032 0.000 1.047 163 R CB -0.395 29.911 30.300 0.011 0.000 0.955 163 R HN 0.861 nan 8.270 nan 0.000 0.481 164 G N -0.236 108.588 108.800 0.040 0.000 2.168 164 G HA2 -0.235 3.726 3.960 0.001 0.000 0.197 164 G HA3 -0.235 3.726 3.960 0.001 0.000 0.197 164 G C 0.248 175.182 174.900 0.058 0.000 0.997 164 G CA -0.048 45.080 45.100 0.047 0.000 0.658 164 G HN 0.518 nan 8.290 nan 0.000 0.513 165 A N 0.431 123.275 122.820 0.040 0.000 2.462 165 A HA 0.565 4.885 4.320 0.001 0.000 0.243 165 A C 0.489 178.082 177.584 0.015 0.000 1.076 165 A CA 0.404 52.454 52.037 0.021 0.000 0.773 165 A CB 0.408 19.405 19.000 -0.004 0.000 1.010 165 A HN 0.173 nan 8.150 nan 0.000 0.493 166 K N 1.860 122.249 120.400 -0.019 0.000 2.213 166 K HA 0.473 4.794 4.320 0.001 0.000 0.270 166 K C -1.115 175.402 176.600 -0.137 0.000 1.002 166 K CA -0.410 55.851 56.287 -0.042 0.000 0.868 166 K CB 1.641 34.154 32.500 0.022 0.000 1.093 166 K HN 0.353 nan 8.250 nan 0.000 0.454 167 V N 4.467 124.328 119.914 -0.088 0.000 2.384 167 V HA 0.288 4.408 4.120 0.001 0.000 0.287 167 V C -0.532 175.499 176.094 -0.105 0.000 1.020 167 V CA -0.990 61.247 62.300 -0.104 0.000 0.850 167 V CB 1.494 33.285 31.823 -0.053 0.000 0.987 167 V HN 0.496 nan 8.190 nan 0.000 0.436 168 L N 6.465 127.595 121.223 -0.155 0.000 2.276 168 L HA 0.650 4.990 4.340 0.001 0.000 0.286 168 L C 0.573 177.367 176.870 -0.126 0.000 1.024 168 L CA 0.396 55.154 54.840 -0.137 0.000 0.826 168 L CB 1.611 43.541 42.059 -0.214 0.000 1.211 168 L HN 0.875 nan 8.230 nan 0.000 0.422 169 T N -0.054 114.445 114.554 -0.092 0.000 2.927 169 T HA 0.364 4.715 4.350 0.001 0.000 0.281 169 T C 0.331 174.960 174.700 -0.118 0.000 0.998 169 T CA -0.404 61.601 62.100 -0.158 0.000 1.019 169 T CB 0.701 69.468 68.868 -0.168 0.000 1.061 169 T HN 0.630 nan 8.240 nan 0.000 0.518 170 H N -1.121 117.863 119.070 -0.143 0.000 2.741 170 H HA -0.126 4.431 4.556 0.001 0.000 0.305 170 H C -0.509 174.693 175.328 -0.209 0.000 1.169 170 H CA 1.166 57.094 56.048 -0.200 0.000 1.144 170 H CB -2.319 27.377 29.762 -0.110 0.000 1.397 170 H HN 0.743 nan 8.280 nan 0.000 0.409 171 T N 0.959 115.408 114.554 -0.175 0.000 2.934 171 T HA 0.291 4.642 4.350 0.001 0.000 0.328 171 T C 0.530 175.099 174.700 -0.219 0.000 1.068 171 T CA -0.691 61.320 62.100 -0.149 0.000 1.018 171 T CB 1.634 70.441 68.868 -0.101 0.000 1.009 171 T HN 0.266 nan 8.240 nan 0.000 0.471 172 R N 3.143 123.504 120.500 -0.232 0.000 2.202 172 R HA 0.482 4.823 4.340 0.001 0.000 0.334 172 R C -0.417 175.768 176.300 -0.193 0.000 1.036 172 R CA -0.389 55.553 56.100 -0.264 0.000 0.878 172 R CB 0.403 30.531 30.300 -0.287 0.000 1.067 172 R HN 0.379 nan 8.270 nan 0.000 0.457 173 V N 5.273 125.069 119.914 -0.197 0.000 2.555 173 V HA 0.019 4.140 4.120 0.001 0.000 0.286 173 V C 0.798 176.738 176.094 -0.256 0.000 1.044 173 V CA 0.470 62.629 62.300 -0.235 0.000 1.026 173 V CB 1.370 33.032 31.823 -0.269 0.000 0.981 173 V HN 0.936 nan 8.190 nan 0.000 0.480 174 E N 1.939 121.977 120.200 -0.270 0.000 2.434 174 E HA 0.176 4.526 4.350 0.001 0.000 0.207 174 E C -0.181 176.281 176.600 -0.230 0.000 0.929 174 E CA 0.070 56.357 56.400 -0.187 0.000 1.001 174 E CB 0.761 30.391 29.700 -0.116 0.000 1.016 174 E HN 0.737 nan 8.360 nan 0.000 0.502 175 D N -1.171 118.981 120.400 -0.412 0.000 2.622 175 D HA 0.317 4.957 4.640 0.001 0.000 0.255 175 D C -1.740 174.201 176.300 -0.598 0.000 1.246 175 D CA -0.564 53.225 54.000 -0.352 0.000 0.795 175 D CB 1.371 42.100 40.800 -0.117 0.000 1.369 175 D HN -0.202 nan 8.370 nan 0.000 0.425 176 F N 0.524 120.477 119.950 0.005 0.000 2.576 176 F HA 0.389 4.916 4.527 0.001 0.000 0.313 176 F C -0.098 175.684 175.800 -0.031 0.000 1.078 176 F CA -0.849 57.144 58.000 -0.011 0.000 0.921 176 F CB 1.980 40.970 39.000 -0.015 0.000 1.232 176 F HN -0.057 nan 8.300 nan 0.000 0.459 177 D N 3.087 123.567 120.400 0.133 0.000 2.469 177 D HA 0.361 5.002 4.640 0.001 0.000 0.251 177 D C -1.218 175.077 176.300 -0.008 0.000 1.173 177 D CA -0.209 53.817 54.000 0.044 0.000 0.882 177 D CB 0.915 41.731 40.800 0.026 0.000 1.129 177 D HN 0.217 nan 8.370 nan 0.000 0.549 178 I N 2.117 122.620 120.570 -0.111 0.000 2.377 178 I HA 0.389 4.559 4.170 0.001 0.000 0.293 178 I C 0.558 176.574 176.117 -0.169 0.000 0.987 178 I CA -0.619 60.538 61.300 -0.239 0.000 1.185 178 I CB 1.180 38.780 38.000 -0.668 0.000 1.341 178 I HN 0.165 nan 8.210 nan 0.000 0.455 179 S N 6.686 122.336 115.700 -0.082 0.000 2.677 179 S HA 0.513 4.984 4.470 0.001 0.000 0.304 179 S C -1.852 172.762 174.600 0.022 0.000 1.108 179 S CA -1.056 57.138 58.200 -0.011 0.000 0.944 179 S CB 1.988 65.192 63.200 0.007 0.000 1.127 179 S HN 0.376 nan 8.310 nan 0.000 0.511 180 P HA -0.096 nan 4.420 nan 0.000 0.219 180 P C 0.214 177.539 177.300 0.042 0.000 1.146 180 P CA 1.263 64.396 63.100 0.055 0.000 0.808 180 P CB -0.034 31.691 31.700 0.041 0.000 0.779 181 D N -2.760 117.661 120.400 0.034 0.000 2.540 181 D HA 0.134 4.774 4.640 0.001 0.000 0.229 181 D C -0.193 176.137 176.300 0.049 0.000 1.250 181 D CA -0.324 53.698 54.000 0.037 0.000 0.817 181 D CB -0.238 40.578 40.800 0.028 0.000 1.060 181 D HN 0.104 nan 8.370 nan 0.000 0.508 182 S N -0.816 114.911 115.700 0.045 0.000 2.552 182 S HA 0.617 5.088 4.470 0.001 0.000 0.272 182 S C -0.838 173.785 174.600 0.038 0.000 1.150 182 S CA -0.620 57.619 58.200 0.066 0.000 0.849 182 S CB 1.652 64.897 63.200 0.076 0.000 1.113 182 S HN 0.515 nan 8.310 nan 0.000 0.458 183 V N -0.931 119.018 119.914 0.057 0.000 2.864 183 V HA 0.929 5.050 4.120 0.001 0.000 0.314 183 V C -0.754 175.388 176.094 0.081 0.000 1.073 183 V CA -0.760 61.566 62.300 0.044 0.000 0.956 183 V CB 1.615 33.460 31.823 0.037 0.000 1.023 183 V HN 1.238 nan 8.190 nan 0.000 0.435 184 K N 3.305 123.757 120.400 0.087 0.000 2.513 184 K HA 0.733 5.054 4.320 0.001 0.000 0.251 184 K C -1.274 175.383 176.600 0.096 0.000 0.939 184 K CA -0.766 55.577 56.287 0.093 0.000 0.793 184 K CB 2.202 34.738 32.500 0.060 0.000 1.241 184 K HN 1.015 nan 8.250 nan 0.000 0.431 185 I N -0.698 119.924 120.570 0.087 0.000 2.740 185 I HA 0.580 4.750 4.170 0.001 0.000 0.303 185 I C -0.756 175.359 176.117 -0.004 0.000 1.044 185 I CA -0.703 60.599 61.300 0.004 0.000 1.064 185 I CB 2.139 40.144 38.000 0.009 0.000 1.249 185 I HN 0.366 nan 8.210 nan 0.000 0.433 186 E N 3.595 123.746 120.200 -0.082 0.000 2.165 186 E HA 0.421 4.772 4.350 0.001 0.000 0.266 186 E C -0.824 175.743 176.600 -0.056 0.000 0.889 186 E CA -0.261 56.097 56.400 -0.070 0.000 0.756 186 E CB 2.246 31.894 29.700 -0.087 0.000 1.131 186 E HN 0.860 nan 8.360 nan 0.000 0.411 187 T N -1.660 112.881 114.554 -0.022 0.000 2.916 187 T HA 0.612 4.962 4.350 0.001 0.000 0.292 187 T C 1.056 175.743 174.700 -0.022 0.000 1.064 187 T CA -0.227 61.876 62.100 0.004 0.000 1.011 187 T CB 1.813 70.755 68.868 0.123 0.000 1.152 187 T HN 0.206 nan 8.240 nan 0.000 0.510 188 A N 1.251 124.062 122.820 -0.016 0.000 1.883 188 A HA -0.092 4.229 4.320 0.001 0.000 0.217 188 A C 2.158 179.731 177.584 -0.017 0.000 1.186 188 A CA 1.773 53.797 52.037 -0.022 0.000 0.624 188 A CB -1.299 17.689 19.000 -0.020 0.000 0.822 188 A HN 0.924 nan 8.150 nan 0.000 0.444 189 N N -0.951 117.755 118.700 0.010 0.000 2.171 189 N HA 0.137 4.878 4.740 0.001 0.000 0.184 189 N C 0.777 176.268 175.510 -0.032 0.000 1.021 189 N CA 0.768 53.829 53.050 0.018 0.000 0.854 189 N CB 0.087 38.618 38.487 0.073 0.000 0.994 189 N HN 0.509 nan 8.380 nan 0.000 0.426 190 G N -0.627 108.109 108.800 -0.107 0.000 2.601 190 G HA2 0.364 4.325 3.960 0.001 0.000 0.291 190 G HA3 0.364 4.325 3.960 0.001 0.000 0.291 190 G C -1.509 173.008 174.900 -0.639 0.000 1.456 190 G CA -0.468 44.420 45.100 -0.353 0.000 0.804 190 G HN -0.070 nan 8.290 nan 0.000 0.499 191 S N -0.589 114.766 115.700 -0.576 0.000 2.554 191 S HA 0.702 5.173 4.470 0.001 0.000 0.278 191 S C -1.336 172.879 174.600 -0.643 0.000 1.242 191 S CA -0.155 57.768 58.200 -0.463 0.000 1.051 191 S CB 0.636 63.717 63.200 -0.198 0.000 0.986 191 S HN 0.375 nan 8.310 nan 0.000 0.502 192 Y N 0.673 121.007 120.300 0.057 0.000 2.391 192 Y HA 0.502 5.052 4.550 0.001 0.000 0.341 192 Y C 0.688 176.649 175.900 0.103 0.000 0.965 192 Y CA -0.969 57.199 58.100 0.115 0.000 1.067 192 Y CB 1.673 40.197 38.460 0.107 0.000 1.199 192 Y HN 0.650 nan 8.280 nan 0.000 0.450 193 T N -0.313 114.409 114.554 0.280 0.000 2.932 193 T HA 1.009 5.360 4.350 0.001 0.000 0.289 193 T C -0.490 174.299 174.700 0.149 0.000 1.039 193 T CA -0.585 61.643 62.100 0.214 0.000 1.024 193 T CB 2.119 71.127 68.868 0.233 0.000 1.090 193 T HN 1.025 nan 8.240 nan 0.000 0.496 194 A N 0.813 123.685 122.820 0.086 0.000 2.564 194 A HA 0.649 4.970 4.320 0.001 0.000 0.291 194 A C -0.071 177.562 177.584 0.080 0.000 1.102 194 A CA -0.660 51.325 52.037 -0.087 0.000 0.660 194 A CB 0.650 19.632 19.000 -0.029 0.000 1.283 194 A HN 0.695 nan 8.150 nan 0.000 0.430 195 D N 0.297 120.739 120.400 0.070 0.000 2.213 195 D HA 0.107 4.747 4.640 0.001 0.000 0.205 195 D C 0.007 176.340 176.300 0.056 0.000 0.961 195 D CA 1.345 55.408 54.000 0.106 0.000 0.853 195 D CB 0.250 41.116 40.800 0.110 0.000 0.967 195 D HN 0.323 nan 8.370 nan 0.000 0.496 196 K N 0.229 120.648 120.400 0.032 0.000 2.469 196 K HA 0.491 4.811 4.320 0.001 0.000 0.254 196 K C -1.093 175.514 176.600 0.012 0.000 0.939 196 K CA -0.924 55.376 56.287 0.020 0.000 0.812 196 K CB 2.918 35.427 32.500 0.015 0.000 1.301 196 K HN -0.081 nan 8.250 nan 0.000 0.433 197 L N 2.313 123.541 121.223 0.009 0.000 2.385 197 L HA 0.577 4.917 4.340 0.001 0.000 0.273 197 L C -1.280 175.589 176.870 -0.001 0.000 0.990 197 L CA -0.485 54.359 54.840 0.008 0.000 0.821 197 L CB 1.370 43.437 42.059 0.013 0.000 1.279 197 L HN 0.592 nan 8.230 nan 0.000 0.412 198 I N 5.383 125.952 120.570 -0.003 0.000 2.378 198 I HA 0.461 4.632 4.170 0.001 0.000 0.291 198 I C -0.857 175.266 176.117 0.010 0.000 0.992 198 I CA -0.861 60.438 61.300 -0.002 0.000 1.154 198 I CB 1.912 39.904 38.000 -0.013 0.000 1.315 198 I HN 0.255 nan 8.210 nan 0.000 0.448 199 V N 5.184 125.101 119.914 0.005 0.000 2.357 199 V HA 0.391 4.512 4.120 0.001 0.000 0.284 199 V C -0.041 176.088 176.094 0.059 0.000 1.018 199 V CA -0.356 61.956 62.300 0.019 0.000 0.841 199 V CB 1.333 33.113 31.823 -0.073 0.000 0.991 199 V HN 0.870 nan 8.190 nan 0.000 0.437 200 S N 3.740 119.496 115.700 0.093 0.000 2.486 200 S HA 0.418 4.889 4.470 0.001 0.000 0.144 200 S C -0.073 174.626 174.600 0.164 0.000 1.542 200 S CA -0.586 57.689 58.200 0.126 0.000 1.262 200 S CB 0.310 63.560 63.200 0.084 0.000 1.462 200 S HN 0.570 nan 8.310 nan 0.000 0.381 201 M N 2.006 121.729 119.600 0.206 0.000 2.453 201 M HA 0.307 4.787 4.480 0.001 0.000 0.239 201 M C 1.549 178.087 176.300 0.396 0.000 1.151 201 M CA 0.398 55.860 55.300 0.269 0.000 0.989 201 M CB -0.235 32.533 32.600 0.280 0.000 1.548 201 M HN 0.889 nan 8.290 nan 0.000 0.479 202 G N 1.659 110.660 108.800 0.336 0.000 2.622 202 G HA2 -0.420 3.540 3.960 0.001 0.000 0.307 202 G HA3 -0.420 3.540 3.960 0.001 0.000 0.307 202 G C 0.900 175.987 174.900 0.312 0.000 1.226 202 G CA 0.553 45.864 45.100 0.350 0.000 0.997 202 G HN 0.497 nan 8.290 nan 0.000 0.551 203 A N -1.301 121.678 122.820 0.266 0.000 2.019 203 A HA 0.019 4.339 4.320 0.001 0.000 0.219 203 A C 2.105 179.664 177.584 -0.042 0.000 1.164 203 A CA 2.132 54.169 52.037 0.000 0.000 0.644 203 A CB -0.520 18.314 19.000 -0.277 0.000 0.805 203 A HN 0.714 nan 8.150 nan 0.000 0.449 204 W N 0.126 121.502 121.300 0.126 0.000 2.800 204 W HA -0.037 4.624 4.660 0.001 0.000 0.249 204 W C 1.485 178.067 176.519 0.105 0.000 1.294 204 W CA 0.611 58.024 57.345 0.113 0.000 1.402 204 W CB -0.667 28.867 29.460 0.124 0.000 1.126 204 W HN 0.586 nan 8.180 nan 0.000 0.652 205 N N 0.629 119.500 118.700 0.285 0.000 2.205 205 N HA -0.191 4.550 4.740 0.001 0.000 0.186 205 N C 1.982 177.566 175.510 0.124 0.000 1.015 205 N CA 2.049 55.211 53.050 0.186 0.000 0.862 205 N CB -0.255 38.318 38.487 0.143 0.000 0.986 205 N HN -0.053 nan 8.380 nan 0.000 0.429 206 S N 0.477 116.229 115.700 0.087 0.000 2.442 206 S HA -0.071 4.399 4.470 0.001 0.000 0.236 206 S C 1.473 176.102 174.600 0.048 0.000 1.007 206 S CA 0.878 59.101 58.200 0.038 0.000 0.965 206 S CB 0.007 63.198 63.200 -0.015 0.000 0.773 206 S HN 0.305 nan 8.310 nan 0.000 0.504 207 K N -0.394 120.059 120.400 0.090 0.000 2.365 207 K HA 0.347 4.668 4.320 0.001 0.000 0.195 207 K C 0.890 177.575 176.600 0.142 0.000 1.079 207 K CA -0.055 56.294 56.287 0.103 0.000 0.979 207 K CB 0.224 32.797 32.500 0.121 0.000 0.929 207 K HN 0.216 nan 8.250 nan 0.000 0.523 208 L N 0.688 122.024 121.223 0.187 0.000 2.701 208 L HA 0.201 4.541 4.340 0.001 0.000 0.238 208 L C 1.632 178.640 176.870 0.229 0.000 1.106 208 L CA 0.737 55.716 54.840 0.232 0.000 0.898 208 L CB -0.331 41.906 42.059 0.296 0.000 1.188 208 L HN 0.119 nan 8.230 nan 0.000 0.508 209 L N 0.243 121.553 121.223 0.146 0.000 2.275 209 L HA -0.154 4.186 4.340 0.001 0.000 0.215 209 L C 2.542 179.463 176.870 0.085 0.000 1.119 209 L CA 1.120 56.008 54.840 0.080 0.000 0.790 209 L CB -0.309 41.772 42.059 0.036 0.000 0.919 209 L HN 0.358 nan 8.230 nan 0.000 0.443 210 S N -0.765 114.996 115.700 0.102 0.000 2.419 210 S HA -0.156 4.315 4.470 0.001 0.000 0.235 210 S C 1.809 176.487 174.600 0.130 0.000 1.019 210 S CA 0.705 58.964 58.200 0.098 0.000 0.982 210 S CB -0.227 63.024 63.200 0.084 0.000 0.789 210 S HN 0.307 nan 8.310 nan 0.000 0.490 211 K N 0.963 121.475 120.400 0.186 0.000 2.504 211 K HA 0.252 4.572 4.320 0.001 0.000 0.195 211 K C 1.025 177.779 176.600 0.257 0.000 1.036 211 K CA 0.384 56.823 56.287 0.253 0.000 0.984 211 K CB -0.326 32.398 32.500 0.374 0.000 0.788 211 K HN 0.478 nan 8.250 nan 0.000 0.488 212 L N 0.534 121.850 121.223 0.154 0.000 2.910 212 L HA 0.172 4.513 4.340 0.001 0.000 0.252 212 L C 0.351 177.379 176.870 0.264 0.000 1.195 212 L CA -0.144 54.775 54.840 0.131 0.000 1.003 212 L CB -0.334 41.729 42.059 0.007 0.000 1.328 212 L HN 0.294 nan 8.230 nan 0.000 0.540 213 N N 0.939 119.747 118.700 0.180 0.000 2.741 213 N HA -0.187 4.553 4.740 0.001 0.000 0.250 213 N C -0.538 175.039 175.510 0.112 0.000 1.115 213 N CA 0.125 53.270 53.050 0.157 0.000 0.724 213 N CB -0.563 38.039 38.487 0.191 0.000 1.090 213 N HN 0.290 nan 8.380 nan 0.000 0.558 214 L N 0.667 121.930 121.223 0.065 0.000 2.317 214 L HA 0.393 4.734 4.340 0.001 0.000 0.281 214 L C -0.121 176.751 176.870 0.003 0.000 1.024 214 L CA -0.683 54.148 54.840 -0.015 0.000 0.810 214 L CB 1.627 43.634 42.059 -0.088 0.000 1.240 214 L HN 0.004 nan 8.230 nan 0.000 0.427 215 D N 4.282 124.677 120.400 -0.008 0.000 2.462 215 D HA 0.472 5.112 4.640 0.001 0.000 0.249 215 D C -0.936 175.359 176.300 -0.008 0.000 1.117 215 D CA -0.100 53.901 54.000 0.002 0.000 0.900 215 D CB 0.527 41.331 40.800 0.007 0.000 1.039 215 D HN 0.259 nan 8.370 nan 0.000 0.516 216 I N 3.730 124.297 120.570 -0.005 0.000 2.447 216 I HA 0.317 4.488 4.170 0.001 0.000 0.287 216 I C -2.149 173.970 176.117 0.003 0.000 1.023 216 I CA -2.268 59.028 61.300 -0.007 0.000 1.083 216 I CB 2.181 40.171 38.000 -0.017 0.000 1.245 216 I HN 0.087 nan 8.210 nan 0.000 0.434 217 P HA 0.237 nan 4.420 nan 0.000 0.265 217 P C -1.096 176.213 177.300 0.015 0.000 1.222 217 P CA 0.275 63.380 63.100 0.009 0.000 0.767 217 P CB 0.256 31.963 31.700 0.011 0.000 0.801 218 L N 3.228 124.458 121.223 0.011 0.000 2.439 218 L HA 0.421 4.761 4.340 0.001 0.000 0.270 218 L C -0.195 176.673 176.870 -0.004 0.000 0.972 218 L CA -0.789 54.063 54.840 0.020 0.000 0.836 218 L CB 2.453 44.526 42.059 0.024 0.000 1.255 218 L HN 0.162 nan 8.230 nan 0.000 0.404 219 Q N 5.201 125.008 119.800 0.013 0.000 2.357 219 Q HA 0.494 4.835 4.340 0.001 0.000 0.266 219 Q C -2.656 173.282 176.000 -0.103 0.000 1.021 219 Q CA -1.874 53.872 55.803 -0.095 0.000 0.784 219 Q CB 2.113 30.779 28.738 -0.121 0.000 1.243 219 Q HN 0.149 nan 8.270 nan 0.000 0.465 220 P HA 0.180 nan 4.420 nan 0.000 0.279 220 P C -1.383 175.719 177.300 -0.330 0.000 1.239 220 P CA 0.060 63.073 63.100 -0.145 0.000 0.789 220 P CB 0.443 32.029 31.700 -0.188 0.000 0.933 221 Y N 0.472 120.696 120.300 -0.127 0.000 2.425 221 Y HA 0.429 4.979 4.550 0.001 0.000 0.344 221 Y C 0.929 176.658 175.900 -0.284 0.000 0.969 221 Y CA -0.975 56.988 58.100 -0.229 0.000 1.052 221 Y CB 2.087 40.387 38.460 -0.267 0.000 1.215 221 Y HN 0.180 nan 8.280 nan 0.000 0.451 222 R N 3.118 123.508 120.500 -0.183 0.000 2.316 222 R HA 0.237 4.577 4.340 0.001 0.000 0.314 222 R C -1.178 174.934 176.300 -0.315 0.000 1.069 222 R CA -0.175 55.791 56.100 -0.224 0.000 0.959 222 R CB 0.410 30.567 30.300 -0.238 0.000 0.987 222 R HN 0.616 nan 8.270 nan 0.000 0.446 223 Q N 4.594 124.217 119.800 -0.295 0.000 2.303 223 Q HA 0.207 4.548 4.340 0.001 0.000 0.267 223 Q C -0.556 175.376 176.000 -0.113 0.000 1.011 223 Q CA -0.654 54.941 55.803 -0.346 0.000 0.740 223 Q CB 1.947 30.242 28.738 -0.738 0.000 1.250 223 Q HN 0.596 nan 8.270 nan 0.000 0.458 224 V N -0.042 119.869 119.914 -0.004 0.000 2.716 224 V HA 0.859 4.980 4.120 0.001 0.000 0.304 224 V C 0.158 176.413 176.094 0.268 0.000 1.053 224 V CA -0.755 61.659 62.300 0.189 0.000 0.984 224 V CB 1.626 33.593 31.823 0.241 0.000 1.021 224 V HN 0.410 nan 8.190 nan 0.000 0.467 225 V N 0.667 120.782 119.914 0.335 0.000 2.588 225 V HA 0.968 5.089 4.120 0.001 0.000 0.304 225 V C 0.338 176.566 176.094 0.223 0.000 1.042 225 V CA 0.013 62.459 62.300 0.242 0.000 0.877 225 V CB 0.865 32.780 31.823 0.152 0.000 0.996 225 V HN 1.360 nan 8.190 nan 0.000 0.425 226 G N 2.821 111.707 108.800 0.144 0.000 2.400 226 G HA2 0.736 4.697 3.960 0.001 0.000 0.333 226 G HA3 0.736 4.697 3.960 0.001 0.000 0.333 226 G C -1.302 173.490 174.900 -0.180 0.000 1.143 226 G CA -0.725 44.275 45.100 -0.167 0.000 0.914 226 G HN 0.645 nan 8.290 nan 0.000 0.480 227 F N 0.763 120.297 119.950 -0.694 0.000 2.449 227 F HA 0.521 5.049 4.527 0.001 0.000 0.342 227 F C -0.585 174.866 175.800 -0.581 0.000 1.127 227 F CA -0.774 56.986 58.000 -0.400 0.000 0.975 227 F CB 1.959 40.795 39.000 -0.272 0.000 1.146 227 F HN 0.209 nan 8.300 nan 0.000 0.444 228 F N 0.828 120.814 119.950 0.061 0.000 2.532 228 F HA 0.361 4.888 4.527 0.001 0.000 0.321 228 F C 0.173 175.964 175.800 -0.015 0.000 1.089 228 F CA -1.232 56.773 58.000 0.009 0.000 0.926 228 F CB 1.585 40.566 39.000 -0.031 0.000 1.168 228 F HN 0.323 nan 8.300 nan 0.000 0.459 229 E N 1.509 121.804 120.200 0.158 0.000 2.366 229 E HA 0.347 4.698 4.350 0.001 0.000 0.266 229 E C -1.032 175.595 176.600 0.045 0.000 1.015 229 E CA 0.354 56.804 56.400 0.083 0.000 0.906 229 E CB 0.544 30.282 29.700 0.062 0.000 0.979 229 E HN 0.566 nan 8.360 nan 0.000 0.443 230 S N 3.019 118.726 115.700 0.013 0.000 2.599 230 S HA 0.200 4.671 4.470 0.001 0.000 0.287 230 S C -1.235 173.400 174.600 0.058 0.000 1.105 230 S CA -0.962 57.211 58.200 -0.045 0.000 0.899 230 S CB 1.244 64.350 63.200 -0.157 0.000 1.100 230 S HN 0.613 nan 8.310 nan 0.000 0.482 231 D N 1.697 122.185 120.400 0.148 0.000 2.346 231 D HA 0.056 4.697 4.640 0.001 0.000 0.267 231 D C 0.937 177.331 176.300 0.157 0.000 1.320 231 D CA 0.181 54.278 54.000 0.162 0.000 0.951 231 D CB 0.422 41.330 40.800 0.178 0.000 1.079 231 D HN 0.350 nan 8.370 nan 0.000 0.509 232 E N 1.677 121.926 120.200 0.082 0.000 2.204 232 E HA -0.157 4.193 4.350 0.001 0.000 0.195 232 E C 1.787 178.401 176.600 0.023 0.000 0.990 232 E CA 0.753 57.188 56.400 0.058 0.000 0.821 232 E CB -0.137 29.592 29.700 0.049 0.000 0.750 232 E HN 0.609 nan 8.360 nan 0.000 0.477 233 S N 0.091 115.795 115.700 0.006 0.000 2.507 233 S HA -0.046 4.424 4.470 0.001 0.000 0.235 233 S C 1.624 176.181 174.600 -0.072 0.000 0.988 233 S CA 0.779 58.968 58.200 -0.018 0.000 0.944 233 S CB 0.089 63.279 63.200 -0.016 0.000 0.762 233 S HN 0.154 nan 8.310 nan 0.000 0.526 234 K N -1.025 119.277 120.400 -0.163 0.000 2.403 234 K HA 0.253 4.573 4.320 0.001 0.000 0.199 234 K C 0.609 176.850 176.600 -0.599 0.000 1.199 234 K CA 0.344 56.385 56.287 -0.410 0.000 0.924 234 K CB 0.178 32.256 32.500 -0.703 0.000 1.137 234 K HN 0.423 nan 8.250 nan 0.000 0.510 235 Y N 0.721 120.875 120.300 -0.243 0.000 2.467 235 Y HA 0.231 4.781 4.550 0.001 0.000 0.250 235 Y C 0.839 176.624 175.900 -0.192 0.000 1.155 235 Y CA -0.446 57.342 58.100 -0.521 0.000 1.249 235 Y CB 1.013 39.124 38.460 -0.581 0.000 1.146 235 Y HN -0.148 nan 8.280 nan 0.000 0.524 236 S N 0.974 116.698 115.700 0.041 0.000 2.564 236 S HA -0.036 4.435 4.470 0.001 0.000 0.278 236 S C 1.391 176.050 174.600 0.100 0.000 1.333 236 S CA -0.264 57.968 58.200 0.053 0.000 1.048 236 S CB 0.510 63.746 63.200 0.060 0.000 0.900 236 S HN 0.561 nan 8.310 nan 0.000 0.505 237 N N 3.415 122.127 118.700 0.020 0.000 2.184 237 N HA -0.180 4.561 4.740 0.001 0.000 0.190 237 N C 0.847 176.449 175.510 0.154 0.000 1.011 237 N CA 2.319 55.421 53.050 0.087 0.000 0.867 237 N CB -0.195 38.356 38.487 0.107 0.000 0.993 237 N HN 0.656 nan 8.380 nan 0.000 0.433 238 D N -0.404 120.075 120.400 0.133 0.000 2.219 238 D HA -0.108 4.533 4.640 0.001 0.000 0.205 238 D C 1.103 177.468 176.300 0.108 0.000 0.970 238 D CA 0.648 54.720 54.000 0.120 0.000 0.851 238 D CB -0.100 40.760 40.800 0.100 0.000 0.943 238 D HN 0.400 nan 8.370 nan 0.000 0.488 239 I N 0.642 121.280 120.570 0.113 0.000 3.891 239 I HA -0.007 4.164 4.170 0.001 0.000 0.331 239 I C -0.627 175.583 176.117 0.154 0.000 1.406 239 I CA 0.119 61.482 61.300 0.105 0.000 1.139 239 I CB -0.139 37.904 38.000 0.071 0.000 1.056 239 I HN -0.228 nan 8.210 nan 0.000 0.399 240 D N -0.122 120.391 120.400 0.189 0.000 2.981 240 D HA -0.294 4.346 4.640 0.001 0.000 0.223 240 D C 0.132 176.625 176.300 0.322 0.000 1.151 240 D CA 0.628 54.769 54.000 0.235 0.000 0.827 240 D CB -1.945 38.969 40.800 0.190 0.000 1.101 240 D HN 0.314 nan 8.370 nan 0.000 0.426 241 F N 1.456 121.502 119.950 0.161 0.000 2.538 241 F HA 0.292 4.819 4.527 0.001 0.000 0.371 241 F C -1.643 174.210 175.800 0.089 0.000 1.087 241 F CA -1.012 57.062 58.000 0.123 0.000 1.250 241 F CB 0.794 39.837 39.000 0.072 0.000 1.110 241 F HN -0.151 nan 8.300 nan 0.000 0.570 242 P HA 0.271 nan 4.420 nan 0.000 0.280 242 P C -0.518 176.753 177.300 -0.049 0.000 1.272 242 P CA -0.437 62.557 63.100 -0.176 0.000 0.819 242 P CB 0.950 32.484 31.700 -0.276 0.000 1.122 243 G N 0.110 108.918 108.800 0.015 0.000 2.594 243 G HA2 0.485 4.445 3.960 0.001 0.000 0.243 243 G HA3 0.485 4.445 3.960 0.001 0.000 0.243 243 G C -0.904 173.950 174.900 -0.077 0.000 1.229 243 G CA -0.305 44.730 45.100 -0.107 0.000 0.843 243 G HN 0.538 nan 8.290 nan 0.000 0.578 244 F N -1.201 118.565 119.950 -0.307 0.000 2.641 244 F HA 0.732 5.259 4.527 0.001 0.000 0.308 244 F C -0.769 174.869 175.800 -0.271 0.000 1.105 244 F CA -1.753 56.077 58.000 -0.284 0.000 0.964 244 F CB 2.160 40.985 39.000 -0.291 0.000 1.294 244 F HN 0.544 nan 8.300 nan 0.000 0.442 245 M N 5.087 124.644 119.600 -0.073 0.000 2.165 245 M HA 0.720 5.200 4.480 0.001 0.000 0.283 245 M C -2.028 174.246 176.300 -0.042 0.000 0.978 245 M CA -0.702 54.530 55.300 -0.113 0.000 0.948 245 M CB 1.873 34.380 32.600 -0.154 0.000 1.599 245 M HN 0.927 nan 8.290 nan 0.000 0.450 246 V N 1.284 121.109 119.914 -0.148 0.000 2.962 246 V HA 0.723 4.844 4.120 0.001 0.000 0.313 246 V C -1.322 174.722 176.094 -0.084 0.000 1.099 246 V CA -0.635 61.515 62.300 -0.251 0.000 0.971 246 V CB 2.025 33.306 31.823 -0.902 0.000 1.028 246 V HN 0.956 nan 8.190 nan 0.000 0.430 247 E N 2.115 122.327 120.200 0.021 0.000 2.158 247 E HA 0.710 5.060 4.350 0.001 0.000 0.271 247 E C -0.726 175.958 176.600 0.140 0.000 0.911 247 E CA -0.713 55.735 56.400 0.081 0.000 0.767 247 E CB 2.047 31.798 29.700 0.086 0.000 1.120 247 E HN 1.088 nan 8.360 nan 0.000 0.405 248 V N 1.322 121.369 119.914 0.222 0.000 3.158 248 V HA 0.546 4.666 4.120 0.001 0.000 0.315 248 V C -2.211 174.034 176.094 0.251 0.000 1.148 248 V CA -1.886 60.580 62.300 0.278 0.000 1.042 248 V CB 1.111 33.132 31.823 0.331 0.000 1.101 248 V HN 0.581 nan 8.190 nan 0.000 0.448 249 P HA -0.076 nan 4.420 nan 0.000 0.216 249 P C 0.848 178.262 177.300 0.190 0.000 1.150 249 P CA 1.539 64.754 63.100 0.192 0.000 0.843 249 P CB 0.011 31.824 31.700 0.188 0.000 0.787 250 N N -0.969 117.881 118.700 0.249 0.000 2.268 250 N HA 0.202 4.942 4.740 0.001 0.000 0.204 250 N C 0.986 176.691 175.510 0.326 0.000 1.124 250 N CA 0.803 54.004 53.050 0.252 0.000 0.838 250 N CB 0.889 39.516 38.487 0.233 0.000 0.994 250 N HN 0.163 nan 8.380 nan 0.000 0.489 251 G N 0.356 109.337 108.800 0.302 0.000 2.302 251 G HA2 0.034 3.994 3.960 0.001 0.000 0.276 251 G HA3 0.034 3.994 3.960 0.001 0.000 0.276 251 G C -1.600 173.407 174.900 0.177 0.000 1.316 251 G CA -0.917 44.319 45.100 0.227 0.000 0.988 251 G HN 0.035 nan 8.290 nan 0.000 0.479 252 I N 0.618 121.196 120.570 0.014 0.000 2.441 252 I HA 0.594 4.764 4.170 0.001 0.000 0.295 252 I C -0.754 175.272 176.117 -0.153 0.000 0.994 252 I CA -0.736 60.533 61.300 -0.052 0.000 1.144 252 I CB 1.647 39.541 38.000 -0.177 0.000 1.314 252 I HN 0.487 nan 8.210 nan 0.000 0.445 253 Y N 5.024 125.247 120.300 -0.128 0.000 2.536 253 Y HA 0.569 5.120 4.550 0.001 0.000 0.347 253 Y C -0.602 175.115 175.900 -0.305 0.000 1.000 253 Y CA -0.870 57.053 58.100 -0.295 0.000 1.051 253 Y CB 2.002 39.951 38.460 -0.851 0.000 1.259 253 Y HN 0.449 nan 8.280 nan 0.000 0.468 254 Y N -0.886 119.235 120.300 -0.297 0.000 2.581 254 Y HA 1.014 5.565 4.550 0.001 0.000 0.345 254 Y C -0.410 174.915 175.900 -0.960 0.000 1.036 254 Y CA -1.581 56.132 58.100 -0.645 0.000 1.042 254 Y CB 1.825 39.947 38.460 -0.562 0.000 1.289 254 Y HN 0.748 nan 8.280 nan 0.000 0.471 255 G N 0.704 108.462 108.800 -1.737 0.000 2.550 255 G HA2 0.610 4.571 3.960 0.001 0.000 0.293 255 G HA3 0.610 4.571 3.960 0.001 0.000 0.293 255 G C -2.485 171.539 174.900 -1.459 0.000 1.402 255 G CA -1.143 43.033 45.100 -1.540 0.000 0.784 255 G HN 0.553 nan 8.290 nan 0.000 0.482 256 F N 0.632 120.419 119.950 -0.271 0.000 2.578 256 F HA 0.594 5.122 4.527 0.001 0.000 0.311 256 F C -2.035 173.788 175.800 0.038 0.000 1.094 256 F CA -1.773 56.179 58.000 -0.080 0.000 0.923 256 F CB 2.855 41.810 39.000 -0.074 0.000 1.230 256 F HN 0.246 nan 8.300 nan 0.000 0.450 257 P HA 0.009 nan 4.420 nan 0.000 0.272 257 P C -0.374 176.721 177.300 -0.342 0.000 1.240 257 P CA -0.219 62.916 63.100 0.058 0.000 0.791 257 P CB 1.096 32.805 31.700 0.015 0.000 0.978 258 S N 0.762 116.347 115.700 -0.192 0.000 2.510 258 S HA 0.296 4.767 4.470 0.001 0.000 0.279 258 S C -0.786 173.663 174.600 -0.253 0.000 1.284 258 S CA -0.443 57.664 58.200 -0.155 0.000 1.059 258 S CB -1.102 62.092 63.200 -0.011 0.000 0.901 258 S HN 0.191 nan 8.310 nan 0.000 0.491 259 F N 2.944 122.977 119.950 0.137 0.000 2.411 259 F HA 0.489 5.017 4.527 0.001 0.000 0.352 259 F C 1.499 177.354 175.800 0.092 0.000 1.123 259 F CA -0.215 57.862 58.000 0.129 0.000 1.044 259 F CB 1.349 40.448 39.000 0.166 0.000 1.135 259 F HN 0.844 nan 8.300 nan 0.000 0.461 260 G N 2.158 111.104 108.800 0.244 0.000 2.341 260 G HA2 -0.039 3.922 3.960 0.001 0.000 0.292 260 G HA3 -0.039 3.922 3.960 0.001 0.000 0.292 260 G C 1.047 176.016 174.900 0.115 0.000 1.021 260 G CA 0.563 45.752 45.100 0.148 0.000 0.905 260 G HN 1.771 nan 8.290 nan 0.000 0.508 261 G N -2.276 106.587 108.800 0.106 0.000 2.160 261 G HA2 -0.171 3.789 3.960 0.001 0.000 0.251 261 G HA3 -0.171 3.789 3.960 0.001 0.000 0.251 261 G C 2.034 176.988 174.900 0.090 0.000 1.008 261 G CA 1.598 46.747 45.100 0.082 0.000 0.724 261 G HN 2.293 nan 8.290 nan 0.000 0.514 262 C N -0.720 118.654 119.300 0.124 0.000 2.437 262 C HA 0.530 4.991 4.460 0.001 0.000 0.283 262 C C 1.838 176.912 174.990 0.140 0.000 1.424 262 C CA 0.437 59.542 59.018 0.145 0.000 1.782 262 C CB -1.191 26.677 27.740 0.214 0.000 1.833 262 C HN 2.502 nan 8.230 nan 0.000 0.532 263 G N 0.091 108.951 108.800 0.101 0.000 2.663 263 G HA2 0.034 3.994 3.960 0.001 0.000 0.686 263 G HA3 0.034 3.994 3.960 0.001 0.000 0.686 263 G C -0.899 174.035 174.900 0.056 0.000 1.246 263 G CA -0.215 44.935 45.100 0.083 0.000 0.795 263 G HN 1.144 nan 8.290 nan 0.000 0.627 264 L N 0.613 121.858 121.223 0.037 0.000 2.380 264 L HA 0.704 5.044 4.340 0.001 0.000 0.273 264 L C 0.932 177.841 176.870 0.065 0.000 1.138 264 L CA -0.601 54.262 54.840 0.039 0.000 0.832 264 L CB 0.338 42.371 42.059 -0.043 0.000 1.124 264 L HN 0.642 nan 8.230 nan 0.000 0.454 265 R N 4.900 125.403 120.500 0.005 0.000 2.407 265 R HA 0.638 4.978 4.340 0.001 0.000 0.303 265 R C -1.371 174.948 176.300 0.032 0.000 0.981 265 R CA -0.800 55.204 56.100 -0.160 0.000 0.905 265 R CB 1.760 31.827 30.300 -0.389 0.000 1.099 265 R HN 0.502 nan 8.270 nan 0.000 0.459 266 L N 0.872 122.113 121.223 0.030 0.000 2.431 266 L HA 0.709 5.049 4.340 0.001 0.000 0.266 266 L C -0.853 175.917 176.870 -0.167 0.000 0.978 266 L CA -0.135 54.669 54.840 -0.060 0.000 0.822 266 L CB 2.403 44.529 42.059 0.112 0.000 1.310 266 L HN 0.719 nan 8.230 nan 0.000 0.409 267 G N 1.859 110.271 108.800 -0.647 0.000 2.563 267 G HA2 0.419 4.380 3.960 0.001 0.000 0.302 267 G HA3 0.419 4.380 3.960 0.001 0.000 0.302 267 G C -2.270 172.353 174.900 -0.461 0.000 1.301 267 G CA -0.401 44.322 45.100 -0.629 0.000 0.965 267 G HN 0.423 nan 8.290 nan 0.000 0.480 268 Y N 1.148 121.317 120.300 -0.217 0.000 2.367 268 Y HA 0.376 4.927 4.550 0.001 0.000 0.342 268 Y C 0.935 176.801 175.900 -0.057 0.000 0.979 268 Y CA -1.138 56.780 58.100 -0.303 0.000 1.161 268 Y CB 1.430 39.785 38.460 -0.175 0.000 1.155 268 Y HN 0.760 nan 8.280 nan 0.000 0.503 269 H N 2.147 121.204 119.070 -0.021 0.000 2.465 269 H HA 0.026 4.582 4.556 0.001 0.000 0.289 269 H C 1.536 176.771 175.328 -0.154 0.000 1.022 269 H CA 1.984 58.079 56.048 0.078 0.000 1.340 269 H CB 0.499 30.304 29.762 0.071 0.000 1.437 269 H HN 0.623 nan 8.280 nan 0.000 0.539 270 T N -2.322 111.984 114.554 -0.413 0.000 3.081 270 T HA 0.078 4.428 4.350 0.001 0.000 0.250 270 T C 0.130 174.528 174.700 -0.503 0.000 1.100 270 T CA -0.258 61.575 62.100 -0.446 0.000 1.038 270 T CB -0.233 68.474 68.868 -0.269 0.000 0.962 270 T HN 0.152 nan 8.240 nan 0.000 0.516 271 F N 1.075 120.473 119.950 -0.921 0.000 2.540 271 F HA 0.726 5.254 4.527 0.001 0.000 0.317 271 F C -0.169 175.318 175.800 -0.522 0.000 1.104 271 F CA -0.628 56.941 58.000 -0.718 0.000 0.913 271 F CB 1.728 40.232 39.000 -0.826 0.000 1.170 271 F HN 0.208 nan 8.300 nan 0.000 0.450 272 G N 3.805 111.745 108.800 -1.432 0.000 2.646 272 G HA2 0.445 4.405 3.960 0.001 0.000 0.291 272 G HA3 0.445 4.405 3.960 0.001 0.000 0.291 272 G C -2.139 172.175 174.900 -0.976 0.000 1.445 272 G CA -0.968 43.419 45.100 -1.188 0.000 0.814 272 G HN 0.568 nan 8.290 nan 0.000 0.495 273 Q N 0.782 120.161 119.800 -0.701 0.000 2.304 273 Q HA 0.343 4.684 4.340 0.001 0.000 0.260 273 Q C 0.085 175.896 176.000 -0.316 0.000 0.965 273 Q CA 0.093 55.633 55.803 -0.437 0.000 0.898 273 Q CB 1.164 29.636 28.738 -0.443 0.000 1.196 273 Q HN 0.387 nan 8.270 nan 0.000 0.402 274 K N 2.847 123.059 120.400 -0.313 0.000 2.412 274 K HA 0.228 4.549 4.320 0.001 0.000 0.284 274 K C -0.275 176.148 176.600 -0.295 0.000 1.046 274 K CA 0.050 56.062 56.287 -0.457 0.000 0.999 274 K CB -0.056 32.217 32.500 -0.379 0.000 0.941 274 K HN 0.515 nan 8.250 nan 0.000 0.474 275 I N -1.653 118.732 120.570 -0.308 0.000 3.264 275 I HA 0.447 4.617 4.170 0.001 0.000 0.315 275 I C -0.969 175.029 176.117 -0.198 0.000 1.154 275 I CA -0.971 60.209 61.300 -0.200 0.000 0.962 275 I CB 1.712 39.614 38.000 -0.164 0.000 1.265 275 I HN 0.299 nan 8.210 nan 0.000 0.463 276 D N 2.084 122.391 120.400 -0.155 0.000 2.375 276 D HA 0.441 5.082 4.640 0.001 0.000 0.247 276 D C -2.106 174.068 176.300 -0.209 0.000 1.061 276 D CA -2.272 51.627 54.000 -0.168 0.000 0.834 276 D CB 2.756 43.497 40.800 -0.099 0.000 1.247 276 D HN 0.390 nan 8.370 nan 0.000 0.489 277 P HA -0.049 nan 4.420 nan 0.000 0.225 277 P C 0.308 177.481 177.300 -0.213 0.000 1.148 277 P CA 0.684 63.453 63.100 -0.552 0.000 0.779 277 P CB 0.589 31.406 31.700 -1.470 0.000 0.780 278 D N -0.775 119.595 120.400 -0.050 0.000 2.350 278 D HA 0.001 4.642 4.640 0.001 0.000 0.213 278 D C 1.381 177.735 176.300 0.090 0.000 1.031 278 D CA 1.165 55.258 54.000 0.156 0.000 0.861 278 D CB 0.091 41.016 40.800 0.208 0.000 0.926 278 D HN 0.324 nan 8.370 nan 0.000 0.520 279 T N -2.276 112.292 114.554 0.023 0.000 3.144 279 T HA 0.228 4.579 4.350 0.001 0.000 0.290 279 T C 0.762 175.470 174.700 0.014 0.000 0.966 279 T CA -0.431 61.682 62.100 0.023 0.000 0.907 279 T CB 0.227 69.102 68.868 0.012 0.000 1.152 279 T HN 0.004 nan 8.240 nan 0.000 0.532 280 I N 2.557 123.125 120.570 -0.004 0.000 2.752 280 I HA 0.209 4.379 4.170 0.001 0.000 0.287 280 I C 0.064 176.206 176.117 0.042 0.000 1.188 280 I CA -0.271 61.031 61.300 0.003 0.000 1.427 280 I CB 0.578 38.556 38.000 -0.037 0.000 1.365 280 I HN 0.222 nan 8.210 nan 0.000 0.585 281 N N 5.781 124.528 118.700 0.078 0.000 2.411 281 N HA 0.196 4.936 4.740 0.001 0.000 0.259 281 N C 0.079 175.647 175.510 0.095 0.000 1.103 281 N CA -0.388 52.716 53.050 0.089 0.000 0.954 281 N CB 0.566 39.121 38.487 0.113 0.000 1.085 281 N HN 0.526 nan 8.380 nan 0.000 0.485 282 R N 1.834 122.379 120.500 0.074 0.000 2.466 282 R HA 0.069 4.409 4.340 0.001 0.000 0.279 282 R C -0.382 175.979 176.300 0.101 0.000 0.976 282 R CA -0.013 56.138 56.100 0.084 0.000 1.081 282 R CB 0.215 30.549 30.300 0.058 0.000 1.215 282 R HN 0.626 nan 8.270 nan 0.000 0.546 283 E N 0.947 121.208 120.200 0.101 0.000 2.174 283 E HA 0.082 4.433 4.350 0.001 0.000 0.282 283 E C -1.190 175.508 176.600 0.163 0.000 0.992 283 E CA -0.623 55.846 56.400 0.116 0.000 0.803 283 E CB 0.734 30.478 29.700 0.074 0.000 1.090 283 E HN -0.057 nan 8.360 nan 0.000 0.396 284 F N 3.905 123.887 119.950 0.053 0.000 2.456 284 F HA 0.391 4.919 4.527 0.001 0.000 0.358 284 F C 1.186 177.028 175.800 0.069 0.000 1.095 284 F CA 1.427 59.469 58.000 0.069 0.000 1.216 284 F CB 0.883 39.906 39.000 0.039 0.000 1.125 284 F HN 0.699 nan 8.300 nan 0.000 0.549 285 G N 3.283 111.884 108.800 -0.331 0.000 2.201 285 G HA2 -0.274 3.687 3.960 0.001 0.000 0.212 285 G HA3 -0.274 3.687 3.960 0.001 0.000 0.212 285 G C 0.741 175.614 174.900 -0.046 0.000 0.994 285 G CA 0.273 45.289 45.100 -0.139 0.000 0.644 285 G HN 1.370 nan 8.290 nan 0.000 0.508 286 V N -2.364 117.535 119.914 -0.024 0.000 2.667 286 V HA 0.303 4.424 4.120 0.001 0.000 0.252 286 V C 1.301 177.306 176.094 -0.149 0.000 1.065 286 V CA 1.029 63.283 62.300 -0.076 0.000 1.083 286 V CB -0.716 31.040 31.823 -0.111 0.000 0.692 286 V HN 0.383 nan 8.190 nan 0.000 0.468 287 Y N 1.635 121.893 120.300 -0.070 0.000 2.320 287 Y HA 0.479 5.029 4.550 0.001 0.000 0.334 287 Y C -1.079 174.793 175.900 -0.047 0.000 1.055 287 Y CA -2.291 55.787 58.100 -0.037 0.000 1.143 287 Y CB 1.196 39.649 38.460 -0.013 0.000 1.193 287 Y HN -0.015 nan 8.280 nan 0.000 0.477 288 P HA -0.180 nan 4.420 nan 0.000 0.219 288 P C 0.412 177.761 177.300 0.082 0.000 1.146 288 P CA 1.478 64.623 63.100 0.074 0.000 0.808 288 P CB 0.416 32.152 31.700 0.061 0.000 0.779 289 E N -0.242 120.028 120.200 0.117 0.000 2.268 289 E HA -0.144 4.206 4.350 0.001 0.000 0.195 289 E C 1.672 178.333 176.600 0.102 0.000 0.995 289 E CA 0.846 57.310 56.400 0.108 0.000 0.836 289 E CB -0.655 29.120 29.700 0.125 0.000 0.763 289 E HN 0.247 nan 8.360 nan 0.000 0.491 290 D N 0.745 121.149 120.400 0.006 0.000 2.103 290 D HA -0.222 4.418 4.640 0.001 0.000 0.190 290 D C 1.838 178.110 176.300 -0.047 0.000 0.997 290 D CA 1.365 55.236 54.000 -0.215 0.000 0.833 290 D CB -0.136 40.226 40.800 -0.729 0.000 0.961 290 D HN 0.269 nan 8.370 nan 0.000 0.447 291 E N -0.046 120.177 120.200 0.037 0.000 2.122 291 E HA -0.096 4.255 4.350 0.001 0.000 0.190 291 E C 2.041 178.795 176.600 0.256 0.000 0.977 291 E CA 0.905 57.494 56.400 0.316 0.000 0.820 291 E CB 0.149 30.040 29.700 0.319 0.000 0.770 291 E HN 0.225 nan 8.360 nan 0.000 0.462 292 S N 0.288 116.079 115.700 0.153 0.000 2.383 292 S HA -0.148 4.322 4.470 0.001 0.000 0.227 292 S C 1.638 176.296 174.600 0.097 0.000 1.026 292 S CA 1.410 59.675 58.200 0.109 0.000 0.981 292 S CB -0.604 62.639 63.200 0.071 0.000 0.818 292 S HN 0.290 nan 8.310 nan 0.000 0.472 293 N N 1.328 120.099 118.700 0.117 0.000 2.166 293 N HA 0.052 4.793 4.740 0.001 0.000 0.186 293 N C 1.726 177.308 175.510 0.120 0.000 1.019 293 N CA 1.424 54.525 53.050 0.086 0.000 0.856 293 N CB -0.329 38.253 38.487 0.159 0.000 0.993 293 N HN 0.394 nan 8.380 nan 0.000 0.426 294 L N 0.498 121.841 121.223 0.201 0.000 2.072 294 L HA -0.038 4.302 4.340 0.001 0.000 0.205 294 L C 2.306 179.196 176.870 0.033 0.000 1.079 294 L CA 0.887 55.844 54.840 0.195 0.000 0.752 294 L CB -0.316 41.975 42.059 0.386 0.000 0.906 294 L HN 0.114 nan 8.230 nan 0.000 0.436 295 R N 0.259 120.772 120.500 0.023 0.000 2.115 295 R HA -0.085 4.256 4.340 0.001 0.000 0.230 295 R C 2.415 178.672 176.300 -0.073 0.000 1.111 295 R CA 1.133 57.184 56.100 -0.082 0.000 0.976 295 R CB -0.413 29.883 30.300 -0.006 0.000 0.870 295 R HN 0.340 nan 8.270 nan 0.000 0.445 296 A N 0.989 123.795 122.820 -0.025 0.000 1.902 296 A HA -0.207 4.113 4.320 0.001 0.000 0.217 296 A C 1.928 179.466 177.584 -0.076 0.000 1.181 296 A CA 1.173 53.183 52.037 -0.045 0.000 0.623 296 A CB -0.581 18.412 19.000 -0.012 0.000 0.818 296 A HN 0.360 nan 8.150 nan 0.000 0.443 297 F N 0.483 120.285 119.950 -0.246 0.000 2.084 297 F HA -0.096 4.432 4.527 0.001 0.000 0.296 297 F C 1.929 177.633 175.800 -0.160 0.000 1.111 297 F CA 1.752 59.562 58.000 -0.315 0.000 1.224 297 F CB -0.276 38.250 39.000 -0.791 0.000 0.991 297 F HN 0.132 nan 8.300 nan 0.000 0.471 298 L N 0.572 121.721 121.223 -0.124 0.000 2.046 298 L HA -0.217 4.124 4.340 0.001 0.000 0.208 298 L C 2.574 179.271 176.870 -0.289 0.000 1.077 298 L CA 1.919 56.618 54.840 -0.234 0.000 0.747 298 L CB -1.081 40.799 42.059 -0.299 0.000 0.896 298 L HN 0.337 nan 8.230 nan 0.000 0.432 299 E N 0.190 120.240 120.200 -0.250 0.000 2.204 299 E HA -0.284 4.066 4.350 0.001 0.000 0.195 299 E C 1.888 178.305 176.600 -0.304 0.000 0.990 299 E CA 1.392 57.653 56.400 -0.231 0.000 0.821 299 E CB -0.113 29.484 29.700 -0.171 0.000 0.750 299 E HN 0.433 nan 8.360 nan 0.000 0.477 300 E N 0.128 120.070 120.200 -0.431 0.000 2.102 300 E HA -0.073 4.278 4.350 0.001 0.000 0.190 300 E C 0.985 177.077 176.600 -0.847 0.000 0.971 300 E CA 1.074 57.069 56.400 -0.674 0.000 0.821 300 E CB -0.054 29.125 29.700 -0.870 0.000 0.777 300 E HN 0.458 nan 8.360 nan 0.000 0.460 301 Y N -1.250 118.715 120.300 -0.558 0.000 2.535 301 Y HA 0.420 4.971 4.550 0.001 0.000 0.264 301 Y C 0.638 176.327 175.900 -0.352 0.000 1.087 301 Y CA 0.131 57.904 58.100 -0.545 0.000 1.285 301 Y CB 0.732 38.690 38.460 -0.836 0.000 1.200 301 Y HN -0.095 nan 8.280 nan 0.000 0.514 302 M N 1.427 120.907 119.600 -0.200 0.000 3.269 302 M HA 0.249 4.730 4.480 0.001 0.000 0.340 302 M C -2.282 173.953 176.300 -0.108 0.000 1.662 302 M CA -1.136 54.140 55.300 -0.041 0.000 0.547 302 M CB 1.443 34.036 32.600 -0.011 0.000 1.449 302 M HN -0.170 nan 8.290 nan 0.000 0.459 303 P HA -0.049 nan 4.420 nan 0.000 0.221 303 P C 1.340 178.592 177.300 -0.081 0.000 1.150 303 P CA 1.263 64.292 63.100 -0.118 0.000 0.800 303 P CB 0.081 31.714 31.700 -0.111 0.000 0.787 304 G N -0.085 108.736 108.800 0.036 0.000 2.679 304 G HA2 0.038 3.999 3.960 0.001 0.000 0.212 304 G HA3 0.038 3.999 3.960 0.001 0.000 0.212 304 G C 1.355 176.170 174.900 -0.143 0.000 1.137 304 G CA 0.584 45.742 45.100 0.097 0.000 0.787 304 G HN 0.389 nan 8.290 nan 0.000 0.534 305 A N -0.109 122.390 122.820 -0.534 0.000 2.348 305 A HA 0.258 4.578 4.320 0.001 0.000 0.224 305 A C 1.245 178.599 177.584 -0.385 0.000 1.227 305 A CA -0.301 51.302 52.037 -0.723 0.000 0.885 305 A CB -0.218 18.064 19.000 -1.196 0.000 0.933 305 A HN 0.357 nan 8.150 nan 0.000 0.506 306 N N 0.713 119.241 118.700 -0.288 0.000 2.843 306 N HA 0.198 4.939 4.740 0.001 0.000 0.284 306 N C 0.648 176.105 175.510 -0.087 0.000 1.274 306 N CA 0.073 52.969 53.050 -0.256 0.000 1.045 306 N CB -0.047 38.310 38.487 -0.217 0.000 1.370 306 N HN 0.411 nan 8.380 nan 0.000 0.525 307 G N 0.003 108.804 108.800 0.001 0.000 2.606 307 G HA2 0.056 4.016 3.960 0.001 0.000 0.262 307 G HA3 0.056 4.016 3.960 0.001 0.000 0.262 307 G C -0.502 174.509 174.900 0.185 0.000 1.394 307 G CA -0.466 44.679 45.100 0.076 0.000 1.044 307 G HN 0.431 nan 8.290 nan 0.000 0.553 308 E N -0.871 119.404 120.200 0.126 0.000 2.452 308 E HA 0.044 4.395 4.350 0.001 0.000 0.261 308 E C -0.365 176.300 176.600 0.108 0.000 0.987 308 E CA -0.434 56.030 56.400 0.108 0.000 0.926 308 E CB 0.460 30.192 29.700 0.053 0.000 0.934 308 E HN 0.248 nan 8.360 nan 0.000 0.452 309 L N 5.394 126.650 121.223 0.053 0.000 2.369 309 L HA 0.079 4.420 4.340 0.001 0.000 0.279 309 L C 0.512 177.287 176.870 -0.159 0.000 1.108 309 L CA 0.658 55.397 54.840 -0.169 0.000 0.852 309 L CB 0.536 42.512 42.059 -0.139 0.000 1.169 309 L HN 0.598 nan 8.230 nan 0.000 0.452 310 K N 4.189 124.466 120.400 -0.205 0.000 2.242 310 K HA 0.190 4.511 4.320 0.001 0.000 0.200 310 K C 0.341 176.799 176.600 -0.237 0.000 1.050 310 K CA 0.310 56.508 56.287 -0.149 0.000 0.981 310 K CB 0.359 32.813 32.500 -0.077 0.000 0.795 310 K HN 0.596 nan 8.250 nan 0.000 0.477 311 R N -0.629 119.646 120.500 -0.375 0.000 2.739 311 R HA 0.294 4.635 4.340 0.001 0.000 0.266 311 R C -1.852 174.009 176.300 -0.732 0.000 1.044 311 R CA -0.500 55.266 56.100 -0.557 0.000 0.885 311 R CB 1.502 31.329 30.300 -0.788 0.000 1.260 311 R HN 0.176 nan 8.270 nan 0.000 0.477 312 G N 0.614 108.968 108.800 -0.744 0.000 2.619 312 G HA2 0.774 4.735 3.960 0.001 0.000 0.296 312 G HA3 0.774 4.735 3.960 0.001 0.000 0.296 312 G C -1.736 172.995 174.900 -0.281 0.000 1.334 312 G CA -0.269 44.325 45.100 -0.842 0.000 0.934 312 G HN 0.659 nan 8.290 nan 0.000 0.476 313 A N -0.166 122.683 122.820 0.050 0.000 2.413 313 A HA 0.825 5.146 4.320 0.001 0.000 0.307 313 A C -1.164 176.570 177.584 0.250 0.000 1.087 313 A CA -0.628 51.505 52.037 0.159 0.000 0.750 313 A CB 2.143 21.241 19.000 0.163 0.000 1.296 313 A HN 1.219 nan 8.150 nan 0.000 0.423 314 V N 0.837 120.889 119.914 0.231 0.000 2.407 314 V HA 0.530 4.651 4.120 0.001 0.000 0.291 314 V C -0.242 175.940 176.094 0.147 0.000 1.018 314 V CA -0.479 61.928 62.300 0.178 0.000 0.842 314 V CB 0.764 32.687 31.823 0.165 0.000 0.996 314 V HN 1.125 nan 8.190 nan 0.000 0.426 315 C N 6.046 125.346 119.300 -0.000 0.000 3.108 315 C HA 0.839 5.300 4.460 0.001 0.000 0.321 315 C C -0.602 174.361 174.990 -0.045 0.000 1.357 315 C CA -0.606 58.368 59.018 -0.072 0.000 1.562 315 C CB 2.095 29.692 27.740 -0.239 0.000 2.003 315 C HN 0.889 nan 8.230 nan 0.000 0.460 316 M N 2.755 122.362 119.600 0.010 0.000 2.395 316 M HA 0.475 4.956 4.480 0.001 0.000 0.307 316 M C -1.585 174.836 176.300 0.201 0.000 1.091 316 M CA -0.361 54.952 55.300 0.022 0.000 0.919 316 M CB 1.811 34.415 32.600 0.006 0.000 1.662 316 M HN 0.575 nan 8.290 nan 0.000 0.440 317 Y N 0.500 120.826 120.300 0.044 0.000 2.403 317 Y HA 0.558 5.109 4.550 0.001 0.000 0.323 317 Y C 0.383 176.351 175.900 0.113 0.000 1.226 317 Y CA -1.478 56.666 58.100 0.073 0.000 1.235 317 Y CB 1.562 40.033 38.460 0.018 0.000 1.248 317 Y HN 0.466 nan 8.280 nan 0.000 0.489 318 T N 3.330 118.055 114.554 0.285 0.000 2.892 318 T HA 0.355 4.706 4.350 0.001 0.000 0.311 318 T C -0.463 174.348 174.700 0.185 0.000 1.033 318 T CA -0.974 61.248 62.100 0.203 0.000 0.991 318 T CB 0.292 69.248 68.868 0.148 0.000 0.981 318 T HN 0.304 nan 8.240 nan 0.000 0.457 319 K N 2.630 123.164 120.400 0.223 0.000 2.156 319 K HA 0.537 4.858 4.320 0.001 0.000 0.271 319 K C 0.840 177.510 176.600 0.117 0.000 0.995 319 K CA -0.732 55.655 56.287 0.167 0.000 0.890 319 K CB 1.140 33.751 32.500 0.185 0.000 1.073 319 K HN 0.647 nan 8.250 nan 0.000 0.454 320 T N -0.803 113.802 114.554 0.085 0.000 2.847 320 T HA 0.215 4.566 4.350 0.001 0.000 0.279 320 T C 1.483 176.212 174.700 0.049 0.000 0.984 320 T CA -0.774 61.362 62.100 0.061 0.000 0.988 320 T CB 0.550 69.457 68.868 0.064 0.000 1.040 320 T HN 0.446 nan 8.240 nan 0.000 0.528 321 L N 0.675 121.920 121.223 0.037 0.000 2.201 321 L HA -0.004 4.336 4.340 0.001 0.000 0.212 321 L C 1.966 178.837 176.870 0.002 0.000 1.105 321 L CA 1.428 56.282 54.840 0.024 0.000 0.775 321 L CB -0.497 41.575 42.059 0.023 0.000 0.913 321 L HN 0.825 nan 8.230 nan 0.000 0.440 322 D N -1.838 118.561 120.400 -0.001 0.000 2.369 322 D HA -0.060 4.581 4.640 0.001 0.000 0.211 322 D C 0.551 176.712 176.300 -0.231 0.000 1.077 322 D CA -0.092 53.872 54.000 -0.059 0.000 0.842 322 D CB -0.004 40.824 40.800 0.047 0.000 0.947 322 D HN 0.246 nan 8.370 nan 0.000 0.509 323 E N -0.586 119.551 120.200 -0.105 0.000 3.286 323 E HA -0.201 4.150 4.350 0.001 0.000 0.292 323 E C -0.407 176.216 176.600 0.037 0.000 0.928 323 E CA 0.686 57.055 56.400 -0.051 0.000 0.982 323 E CB -1.393 28.239 29.700 -0.112 0.000 1.500 323 E HN 0.574 nan 8.360 nan 0.000 0.441 324 H N -0.604 118.593 119.070 0.211 0.000 2.483 324 H HA 0.315 4.872 4.556 0.001 0.000 0.338 324 H C 0.758 176.224 175.328 0.229 0.000 1.152 324 H CA -0.451 55.730 56.048 0.222 0.000 1.264 324 H CB 0.404 30.252 29.762 0.143 0.000 1.510 324 H HN -0.145 nan 8.280 nan 0.000 0.530 325 F N 0.545 120.668 119.950 0.288 0.000 2.440 325 F HA 0.178 4.706 4.527 0.001 0.000 0.323 325 F C 1.045 176.746 175.800 -0.164 0.000 1.192 325 F CA -0.545 57.279 58.000 -0.294 0.000 1.252 325 F CB -0.046 38.436 39.000 -0.864 0.000 1.214 325 F HN 0.240 nan 8.300 nan 0.000 0.578 326 I N 2.905 123.361 120.570 -0.190 0.000 2.354 326 I HA 0.368 4.539 4.170 0.001 0.000 0.286 326 I C -0.795 175.231 176.117 -0.152 0.000 1.007 326 I CA -0.082 61.161 61.300 -0.095 0.000 1.167 326 I CB 0.857 38.798 38.000 -0.097 0.000 1.320 326 I HN 0.302 nan 8.210 nan 0.000 0.458 327 I N 5.841 126.402 120.570 -0.015 0.000 2.503 327 I HA 0.467 4.638 4.170 0.001 0.000 0.282 327 I C -1.094 175.055 176.117 0.054 0.000 1.059 327 I CA -0.177 61.124 61.300 0.002 0.000 1.081 327 I CB 1.432 39.420 38.000 -0.020 0.000 1.210 327 I HN 0.481 nan 8.210 nan 0.000 0.450 328 D N 4.568 124.986 120.400 0.029 0.000 2.710 328 D HA 0.427 5.067 4.640 0.001 0.000 0.276 328 D C -1.101 175.216 176.300 0.028 0.000 1.267 328 D CA -0.433 53.585 54.000 0.030 0.000 0.772 328 D CB 2.075 42.886 40.800 0.018 0.000 1.299 328 D HN 0.195 nan 8.370 nan 0.000 0.421 329 L N 1.718 122.962 121.223 0.035 0.000 2.439 329 L HA 0.188 4.529 4.340 0.001 0.000 0.269 329 L C 0.944 177.860 176.870 0.076 0.000 1.179 329 L CA -0.468 54.408 54.840 0.060 0.000 0.828 329 L CB 0.450 42.543 42.059 0.057 0.000 1.106 329 L HN 0.419 nan 8.230 nan 0.000 0.467 330 H N 4.356 123.434 119.070 0.013 0.000 3.070 330 H HA 0.006 4.563 4.556 0.001 0.000 0.313 330 H C -1.839 173.484 175.328 -0.010 0.000 0.997 330 H CA -1.353 54.705 56.048 0.017 0.000 1.438 330 H CB 1.333 31.138 29.762 0.072 0.000 1.455 330 H HN 0.328 nan 8.280 nan 0.000 0.575 331 P HA -0.112 nan 4.420 nan 0.000 0.219 331 P C 0.627 177.976 177.300 0.082 0.000 1.146 331 P CA 1.464 64.600 63.100 0.060 0.000 0.808 331 P CB 0.332 32.018 31.700 -0.024 0.000 0.779 332 E N -2.595 117.722 120.200 0.194 0.000 2.415 332 E HA 0.013 4.364 4.350 0.001 0.000 0.197 332 E C 0.096 176.324 176.600 -0.621 0.000 1.007 332 E CA 0.315 56.541 56.400 -0.288 0.000 0.890 332 E CB 0.144 29.547 29.700 -0.494 0.000 0.891 332 E HN 0.436 nan 8.360 nan 0.000 0.496 333 H N -0.081 118.968 119.070 -0.035 0.000 3.092 333 H HA 0.106 4.663 4.556 0.001 0.000 0.308 333 H C 0.535 175.855 175.328 -0.014 0.000 1.047 333 H CA -0.289 55.693 56.048 -0.109 0.000 1.466 333 H CB 1.521 31.102 29.762 -0.301 0.000 1.597 333 H HN 0.021 nan 8.280 nan 0.000 0.512 334 S N 1.812 117.562 115.700 0.084 0.000 2.507 334 S HA -0.171 4.299 4.470 0.001 0.000 0.235 334 S C 1.198 175.834 174.600 0.061 0.000 0.988 334 S CA 0.898 59.137 58.200 0.064 0.000 0.944 334 S CB -0.117 63.106 63.200 0.039 0.000 0.762 334 S HN 0.612 nan 8.310 nan 0.000 0.526 335 N N 0.996 119.736 118.700 0.066 0.000 2.314 335 N HA 0.116 4.856 4.740 0.001 0.000 0.200 335 N C -0.410 175.119 175.510 0.032 0.000 1.135 335 N CA -0.156 52.920 53.050 0.043 0.000 0.835 335 N CB 0.037 38.546 38.487 0.036 0.000 0.989 335 N HN 0.340 nan 8.380 nan 0.000 0.478 336 V N 0.864 120.810 119.914 0.053 0.000 2.487 336 V HA 0.421 4.541 4.120 0.001 0.000 0.298 336 V C -0.394 175.741 176.094 0.068 0.000 1.028 336 V CA -0.968 61.356 62.300 0.040 0.000 0.860 336 V CB 2.009 33.844 31.823 0.022 0.000 0.991 336 V HN -0.076 nan 8.190 nan 0.000 0.427 337 V N 5.539 125.474 119.914 0.035 0.000 2.459 337 V HA 0.552 4.672 4.120 0.001 0.000 0.295 337 V C -0.360 175.747 176.094 0.020 0.000 1.029 337 V CA -0.619 61.701 62.300 0.032 0.000 0.874 337 V CB 1.901 33.736 31.823 0.021 0.000 0.985 337 V HN 0.579 nan 8.190 nan 0.000 0.438 338 I N 3.614 124.196 120.570 0.019 0.000 2.378 338 I HA 0.712 4.883 4.170 0.001 0.000 0.291 338 I C 0.249 176.375 176.117 0.014 0.000 0.992 338 I CA -0.550 60.752 61.300 0.004 0.000 1.154 338 I CB 1.549 39.535 38.000 -0.023 0.000 1.315 338 I HN 0.749 nan 8.210 nan 0.000 0.448 339 A N 5.483 128.331 122.820 0.047 0.000 2.363 339 A HA 0.909 5.230 4.320 0.001 0.000 0.296 339 A C -0.426 177.235 177.584 0.129 0.000 1.237 339 A CA -0.341 51.761 52.037 0.108 0.000 0.773 339 A CB 1.110 20.239 19.000 0.214 0.000 1.153 339 A HN 0.897 nan 8.150 nan 0.000 0.473 340 A N 0.989 123.709 122.820 -0.167 0.000 2.609 340 A HA 0.840 5.160 4.320 0.001 0.000 0.291 340 A C 0.574 177.876 177.584 -0.470 0.000 1.096 340 A CA -0.032 51.912 52.037 -0.156 0.000 0.684 340 A CB 0.549 19.523 19.000 -0.043 0.000 1.282 340 A HN 2.605 nan 8.150 nan 0.000 0.412 341 G N -0.916 107.769 108.800 -0.192 0.000 2.298 341 G HA2 -0.191 3.770 3.960 0.001 0.000 0.287 341 G HA3 -0.191 3.770 3.960 0.001 0.000 0.287 341 G C 0.129 174.930 174.900 -0.166 0.000 1.075 341 G CA 0.596 45.624 45.100 -0.120 0.000 0.960 341 G HN 0.981 nan 8.290 nan 0.000 0.502 342 F N 0.838 120.766 119.950 -0.035 0.000 2.748 342 F HA 0.200 4.728 4.527 0.001 0.000 0.299 342 F C 2.016 177.800 175.800 -0.026 0.000 1.154 342 F CA 1.003 58.870 58.000 -0.221 0.000 1.446 342 F CB 0.247 38.945 39.000 -0.503 0.000 1.112 342 F HN 0.369 nan 8.300 nan 0.000 0.584 343 S N 0.053 115.849 115.700 0.160 0.000 3.587 343 S HA -0.183 4.288 4.470 0.001 0.000 0.337 343 S C 1.485 176.061 174.600 -0.041 0.000 1.119 343 S CA 0.591 58.872 58.200 0.135 0.000 0.976 343 S CB -1.890 61.465 63.200 0.260 0.000 0.922 343 S HN 1.048 nan 8.310 nan 0.000 0.503 344 G N 0.570 109.161 108.800 -0.347 0.000 2.162 344 G HA2 -0.326 3.635 3.960 0.001 0.000 0.260 344 G HA3 -0.326 3.635 3.960 0.001 0.000 0.260 344 G C -0.109 174.645 174.900 -0.244 0.000 0.976 344 G CA 1.043 45.494 45.100 -1.081 0.000 0.655 344 G HN 1.674 nan 8.290 nan 0.000 0.533 345 H N -3.893 115.178 119.070 0.000 0.000 2.904 345 H HA 0.526 5.083 4.556 0.001 0.000 0.242 345 H C 1.549 177.158 175.328 0.468 0.000 1.193 345 H CA 0.523 56.696 56.048 0.208 0.000 0.946 345 H CB 0.195 30.113 29.762 0.259 0.000 2.135 345 H HN 0.314 nan 8.280 nan 0.000 0.652 346 G N -0.105 108.737 108.800 0.069 0.000 2.744 346 G HA2 -0.115 3.846 3.960 0.001 0.000 0.211 346 G HA3 -0.115 3.846 3.960 0.001 0.000 0.211 346 G C 0.996 175.851 174.900 -0.075 0.000 1.146 346 G CA 0.032 45.037 45.100 -0.158 0.000 0.787 346 G HN 0.379 nan 8.290 nan 0.000 0.534 347 F N 2.758 122.659 119.950 -0.080 0.000 2.134 347 F HA -0.097 4.430 4.527 0.001 0.000 0.299 347 F C 2.845 178.664 175.800 0.031 0.000 1.097 347 F CA 1.998 59.959 58.000 -0.064 0.000 1.264 347 F CB 0.114 39.070 39.000 -0.073 0.000 1.001 347 F HN 0.218 nan 8.300 nan 0.000 0.479 348 K N -0.750 119.701 120.400 0.084 0.000 2.218 348 K HA -0.226 4.095 4.320 0.001 0.000 0.205 348 K C 1.534 178.094 176.600 -0.068 0.000 1.046 348 K CA 2.045 58.316 56.287 -0.027 0.000 0.933 348 K CB -1.055 31.294 32.500 -0.253 0.000 0.728 348 K HN 0.317 nan 8.250 nan 0.000 0.454 349 F N 2.227 122.205 119.950 0.047 0.000 2.789 349 F HA 0.075 4.603 4.527 0.001 0.000 0.300 349 F C 2.414 178.069 175.800 -0.242 0.000 1.132 349 F CA 0.467 58.433 58.000 -0.057 0.000 1.404 349 F CB 0.087 39.101 39.000 0.023 0.000 1.114 349 F HN 0.141 nan 8.300 nan 0.000 0.584 350 S N -0.164 115.426 115.700 -0.184 0.000 2.383 350 S HA -0.250 4.221 4.470 0.001 0.000 0.229 350 S C 2.252 176.631 174.600 -0.369 0.000 1.030 350 S CA 1.451 59.432 58.200 -0.364 0.000 1.002 350 S CB -1.103 61.746 63.200 -0.584 0.000 0.829 350 S HN 0.442 nan 8.310 nan 0.000 0.467 351 S N 2.232 117.557 115.700 -0.626 0.000 2.356 351 S HA 0.047 4.518 4.470 0.001 0.000 0.223 351 S C 2.168 176.483 174.600 -0.476 0.000 1.032 351 S CA 0.969 58.686 58.200 -0.805 0.000 1.005 351 S CB -1.675 60.488 63.200 -1.728 0.000 0.867 351 S HN 0.669 nan 8.310 nan 0.000 0.449 352 G N 1.353 109.910 108.800 -0.405 0.000 2.418 352 G HA2 -0.102 3.858 3.960 0.001 0.000 0.217 352 G HA3 -0.102 3.858 3.960 0.001 0.000 0.217 352 G C 1.456 176.216 174.900 -0.232 0.000 1.158 352 G CA 0.971 45.898 45.100 -0.287 0.000 0.771 352 G HN 0.475 nan 8.290 nan 0.000 0.545 353 V N 1.620 121.418 119.914 -0.193 0.000 2.407 353 V HA -0.071 4.049 4.120 0.001 0.000 0.248 353 V C 3.150 179.152 176.094 -0.154 0.000 1.055 353 V CA 1.883 64.088 62.300 -0.157 0.000 1.049 353 V CB -1.052 30.661 31.823 -0.183 0.000 0.662 353 V HN 0.434 nan 8.190 nan 0.000 0.455 354 G N -0.494 108.179 108.800 -0.212 0.000 2.476 354 G HA2 -0.343 3.618 3.960 0.001 0.000 0.218 354 G HA3 -0.343 3.618 3.960 0.001 0.000 0.218 354 G C 1.526 176.343 174.900 -0.138 0.000 1.164 354 G CA 1.142 46.120 45.100 -0.204 0.000 0.768 354 G HN 0.586 nan 8.290 nan 0.000 0.560 355 E N -0.199 119.928 120.200 -0.122 0.000 2.051 355 E HA -0.110 4.240 4.350 0.001 0.000 0.192 355 E C 2.679 179.281 176.600 0.004 0.000 0.991 355 E CA 1.191 57.564 56.400 -0.046 0.000 0.799 355 E CB -0.132 29.564 29.700 -0.007 0.000 0.748 355 E HN 0.236 nan 8.360 nan 0.000 0.449 356 V N 1.338 121.254 119.914 0.003 0.000 2.287 356 V HA -0.291 3.830 4.120 0.001 0.000 0.248 356 V C 2.468 178.574 176.094 0.021 0.000 1.053 356 V CA 1.721 64.053 62.300 0.054 0.000 1.027 356 V CB -0.478 31.366 31.823 0.036 0.000 0.646 356 V HN 0.353 nan 8.190 nan 0.000 0.447 357 L N -0.347 120.867 121.223 -0.015 0.000 2.046 357 L HA -0.171 4.169 4.340 0.001 0.000 0.208 357 L C 2.721 179.579 176.870 -0.020 0.000 1.077 357 L CA 1.807 56.637 54.840 -0.016 0.000 0.747 357 L CB -0.753 41.285 42.059 -0.034 0.000 0.896 357 L HN 0.364 nan 8.230 nan 0.000 0.432 358 S N -0.491 115.187 115.700 -0.036 0.000 2.359 358 S HA -0.258 4.212 4.470 0.001 0.000 0.224 358 S C 1.995 176.583 174.600 -0.019 0.000 1.035 358 S CA 1.622 59.799 58.200 -0.039 0.000 1.018 358 S CB -0.080 63.085 63.200 -0.059 0.000 0.876 358 S HN 0.443 nan 8.310 nan 0.000 0.448 359 Q N 0.182 119.980 119.800 -0.005 0.000 2.050 359 Q HA -0.025 4.315 4.340 0.001 0.000 0.202 359 Q C 2.354 178.358 176.000 0.006 0.000 0.980 359 Q CA 1.536 57.341 55.803 0.003 0.000 0.840 359 Q CB -0.303 28.445 28.738 0.017 0.000 0.898 359 Q HN 0.506 nan 8.270 nan 0.000 0.424 360 L N 0.126 121.358 121.223 0.014 0.000 2.046 360 L HA -0.209 4.132 4.340 0.001 0.000 0.208 360 L C 2.509 179.387 176.870 0.013 0.000 1.077 360 L CA 1.051 55.901 54.840 0.017 0.000 0.747 360 L CB -0.598 41.475 42.059 0.024 0.000 0.896 360 L HN 0.238 nan 8.230 nan 0.000 0.432 361 A N -0.135 122.689 122.820 0.006 0.000 1.898 361 A HA -0.129 4.191 4.320 0.001 0.000 0.216 361 A C 2.209 179.796 177.584 0.005 0.000 1.181 361 A CA 1.371 53.410 52.037 0.005 0.000 0.620 361 A CB -0.536 18.461 19.000 -0.006 0.000 0.819 361 A HN 0.373 nan 8.150 nan 0.000 0.442 362 L N -0.932 120.291 121.223 -0.000 0.000 2.209 362 L HA -0.033 4.307 4.340 0.001 0.000 0.207 362 L C 2.483 179.355 176.870 0.003 0.000 1.094 362 L CA 1.685 56.525 54.840 -0.000 0.000 0.790 362 L CB -0.155 41.899 42.059 -0.009 0.000 0.932 362 L HN 0.657 nan 8.230 nan 0.000 0.447 363 T N -6.054 108.501 114.554 0.003 0.000 2.986 363 T HA 0.275 4.626 4.350 0.001 0.000 0.264 363 T C 1.376 176.079 174.700 0.006 0.000 0.964 363 T CA 0.525 62.626 62.100 0.002 0.000 0.895 363 T CB 1.086 69.952 68.868 -0.004 0.000 1.163 363 T HN 0.307 nan 8.240 nan 0.000 0.517 364 G N 1.478 110.284 108.800 0.010 0.000 2.179 364 G HA2 -0.222 3.739 3.960 0.001 0.000 0.260 364 G HA3 -0.222 3.739 3.960 0.001 0.000 0.260 364 G C -0.083 174.824 174.900 0.011 0.000 0.977 364 G CA 0.545 45.654 45.100 0.014 0.000 0.641 364 G HN 0.759 nan 8.290 nan 0.000 0.533 365 K N -0.989 119.415 120.400 0.007 0.000 2.466 365 K HA 0.741 5.062 4.320 0.001 0.000 0.260 365 K C -0.908 175.696 176.600 0.006 0.000 1.011 365 K CA -0.281 56.008 56.287 0.004 0.000 0.871 365 K CB 2.272 34.768 32.500 -0.006 0.000 1.404 365 K HN 0.136 nan 8.250 nan 0.000 0.450 366 T N -0.501 114.058 114.554 0.007 0.000 2.903 366 T HA 0.111 4.462 4.350 0.001 0.000 0.299 366 T C 0.373 175.047 174.700 -0.044 0.000 1.093 366 T CA -0.579 61.526 62.100 0.009 0.000 1.002 366 T CB 1.438 70.354 68.868 0.080 0.000 1.127 366 T HN 0.756 nan 8.240 nan 0.000 0.488 367 E N 1.442 121.556 120.200 -0.144 0.000 2.274 367 E HA -0.056 4.294 4.350 0.001 0.000 0.194 367 E C -0.217 176.217 176.600 -0.276 0.000 0.996 367 E CA 0.760 57.013 56.400 -0.245 0.000 0.840 367 E CB -0.257 29.235 29.700 -0.346 0.000 0.772 367 E HN 0.723 nan 8.360 nan 0.000 0.491 368 H N 0.839 119.908 119.070 -0.001 0.000 2.511 368 H HA 0.167 4.724 4.556 0.001 0.000 0.346 368 H C -0.609 174.716 175.328 -0.004 0.000 1.128 368 H CA -0.564 55.486 56.048 0.004 0.000 1.342 368 H CB 0.930 30.704 29.762 0.019 0.000 1.470 368 H HN -0.008 nan 8.280 nan 0.000 0.546 369 D N 2.670 123.130 120.400 0.100 0.000 2.338 369 D HA 0.014 4.654 4.640 0.001 0.000 0.255 369 D C 0.406 176.696 176.300 -0.015 0.000 1.237 369 D CA -0.144 53.860 54.000 0.007 0.000 0.883 369 D CB 0.235 41.012 40.800 -0.037 0.000 1.087 369 D HN 0.633 nan 8.370 nan 0.000 0.485 370 I N 0.842 121.406 120.570 -0.010 0.000 3.856 370 I HA 0.136 4.306 4.170 0.001 0.000 0.330 370 I C 1.470 177.502 176.117 -0.141 0.000 1.546 370 I CA -0.488 60.827 61.300 0.024 0.000 1.132 370 I CB 0.192 38.321 38.000 0.216 0.000 1.157 370 I HN 0.150 nan 8.210 nan 0.000 0.440 371 S N 2.934 118.507 115.700 -0.211 0.000 2.374 371 S HA -0.252 4.218 4.470 0.001 0.000 0.227 371 S C 1.961 176.361 174.600 -0.333 0.000 1.037 371 S CA 1.692 59.763 58.200 -0.216 0.000 1.024 371 S CB -0.973 62.116 63.200 -0.185 0.000 0.861 371 S HN 0.786 nan 8.310 nan 0.000 0.456 372 I N -2.580 117.619 120.570 -0.618 0.000 2.916 372 I HA 0.123 4.293 4.170 0.001 0.000 0.267 372 I C 0.916 176.613 176.117 -0.700 0.000 1.263 372 I CA 0.944 61.776 61.300 -0.781 0.000 1.471 372 I CB -0.588 36.744 38.000 -1.113 0.000 1.089 372 I HN 0.101 nan 8.210 nan 0.000 0.468 373 F N 1.084 120.903 119.950 -0.219 0.000 2.639 373 F HA 0.341 4.869 4.527 0.001 0.000 0.302 373 F C 1.419 177.165 175.800 -0.090 0.000 1.097 373 F CA -0.891 57.023 58.000 -0.142 0.000 1.294 373 F CB -0.768 38.163 39.000 -0.115 0.000 1.027 373 F HN -0.065 nan 8.300 nan 0.000 0.550 374 S N 1.184 116.891 115.700 0.011 0.000 2.552 374 S HA 0.026 4.497 4.470 0.001 0.000 0.289 374 S C 1.500 176.103 174.600 0.005 0.000 1.304 374 S CA -0.320 57.880 58.200 -0.000 0.000 1.063 374 S CB 0.298 63.474 63.200 -0.040 0.000 0.848 374 S HN 0.441 nan 8.310 nan 0.000 0.499 375 I N 4.323 124.890 120.570 -0.004 0.000 3.001 375 I HA -0.074 4.096 4.170 0.001 0.000 0.268 375 I C 1.154 177.254 176.117 -0.029 0.000 1.267 375 I CA 0.962 62.248 61.300 -0.023 0.000 1.472 375 I CB -0.161 37.809 38.000 -0.050 0.000 1.089 375 I HN 0.731 nan 8.210 nan 0.000 0.468 376 N N 0.427 119.112 118.700 -0.025 0.000 2.280 376 N HA 0.024 4.764 4.740 0.001 0.000 0.192 376 N C 0.107 175.604 175.510 -0.022 0.000 1.109 376 N CA -0.324 52.710 53.050 -0.026 0.000 0.855 376 N CB 0.163 38.634 38.487 -0.026 0.000 0.974 376 N HN 0.303 nan 8.380 nan 0.000 0.482 377 R N 1.780 122.268 120.500 -0.020 0.000 2.590 377 R HA 0.137 4.478 4.340 0.001 0.000 0.274 377 R C -1.833 174.463 176.300 -0.007 0.000 1.061 377 R CA -1.004 55.084 56.100 -0.019 0.000 1.081 377 R CB 0.061 30.348 30.300 -0.023 0.000 0.984 377 R HN -0.056 nan 8.270 nan 0.000 0.448 378 P HA -0.161 nan 4.420 nan 0.000 0.218 378 P C 1.001 178.306 177.300 0.008 0.000 1.149 378 P CA 1.615 64.714 63.100 -0.001 0.000 0.817 378 P CB 0.001 31.699 31.700 -0.003 0.000 0.785 379 A N -0.639 122.191 122.820 0.017 0.000 2.172 379 A HA -0.081 4.239 4.320 0.001 0.000 0.216 379 A C 2.072 179.674 177.584 0.030 0.000 1.154 379 A CA 0.718 52.772 52.037 0.028 0.000 0.701 379 A CB -1.328 17.699 19.000 0.046 0.000 0.789 379 A HN 0.137 nan 8.150 nan 0.000 0.465 380 L N -1.029 120.210 121.223 0.027 0.000 2.240 380 L HA 0.064 4.405 4.340 0.001 0.000 0.211 380 L C 0.822 177.700 176.870 0.014 0.000 1.106 380 L CA 1.245 56.100 54.840 0.025 0.000 0.793 380 L CB -0.304 41.766 42.059 0.020 0.000 0.927 380 L HN 0.413 nan 8.230 nan 0.000 0.446 381 K N 0.910 121.315 120.400 0.008 0.000 3.125 381 K HA -0.203 4.118 4.320 0.001 0.000 0.268 381 K C 0.022 176.621 176.600 -0.001 0.000 1.078 381 K CA 0.626 56.916 56.287 0.004 0.000 0.775 381 K CB -1.368 31.137 32.500 0.007 0.000 1.253 381 K HN 0.491 nan 8.250 nan 0.000 0.486 382 E N 1.692 121.887 120.200 -0.007 0.000 2.277 382 E HA 0.416 4.766 4.350 0.001 0.000 0.274 382 E C -0.310 176.278 176.600 -0.019 0.000 1.022 382 E CA 0.105 56.494 56.400 -0.018 0.000 0.853 382 E CB 1.448 31.131 29.700 -0.029 0.000 1.086 382 E HN 0.328 nan 8.360 nan 0.000 0.397 383 S N 2.963 118.650 115.700 -0.021 0.000 2.688 383 S HA 0.504 4.974 4.470 0.001 0.000 0.275 383 S C -0.520 174.069 174.600 -0.019 0.000 1.175 383 S CA -0.967 57.222 58.200 -0.018 0.000 0.818 383 S CB 0.427 63.623 63.200 -0.007 0.000 1.157 383 S HN 0.421 nan 8.310 nan 0.000 0.482 384 L N 1.802 123.021 121.223 -0.007 0.000 2.305 384 L HA 0.489 4.830 4.340 0.001 0.000 0.281 384 L C 0.761 177.644 176.870 0.022 0.000 1.085 384 L CA -0.650 54.196 54.840 0.010 0.000 0.813 384 L CB 1.000 43.073 42.059 0.023 0.000 1.157 384 L HN 0.779 nan 8.230 nan 0.000 0.436 385 Q N 0.000 119.821 119.800 0.035 0.000 2.315 385 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 385 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481