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 3m13_1_C 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 K 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 0.000 174.580 174.600 -0.034 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 T N 0.513 115.079 114.554 0.020 0.000 3.390 2 T HA 0.519 4.869 4.350 0.000 0.000 0.315 2 T C -0.726 174.073 174.700 0.165 0.000 1.799 2 T CA -0.346 61.797 62.100 0.071 0.000 1.553 2 T CB -0.094 68.985 68.868 0.352 0.000 1.002 2 T HN 0.359 nan 8.240 nan 0.000 0.715 3 H N 1.073 120.080 119.070 -0.104 0.000 2.467 3 H HA 0.681 5.237 4.556 0.000 0.000 0.331 3 H C -1.173 174.015 175.328 -0.232 0.000 1.120 3 H CA -0.804 55.233 56.048 -0.018 0.000 1.270 3 H CB 0.688 30.431 29.762 -0.032 0.000 1.466 3 H HN 0.378 nan 8.280 nan 0.000 0.504 4 F N 1.176 120.878 119.950 -0.413 0.000 2.654 4 F HA 0.188 4.716 4.527 0.000 0.000 0.334 4 F C 1.067 176.654 175.800 -0.354 0.000 1.078 4 F CA -0.764 57.093 58.000 -0.237 0.000 0.986 4 F CB 1.551 40.466 39.000 -0.142 0.000 1.362 4 F HN 0.556 nan 8.300 nan 0.000 0.498 5 D N -0.059 120.382 120.400 0.067 0.000 2.137 5 D HA 0.056 4.696 4.640 0.000 0.000 0.202 5 D C -0.131 176.166 176.300 -0.005 0.000 0.970 5 D CA 1.558 55.569 54.000 0.020 0.000 0.837 5 D CB 0.411 41.238 40.800 0.045 0.000 0.981 5 D HN -0.007 nan 8.370 nan 0.000 0.475 6 V N 0.913 120.835 119.914 0.014 0.000 2.851 6 V HA 0.354 4.474 4.120 0.000 0.000 0.307 6 V C -0.481 175.560 176.094 -0.089 0.000 1.129 6 V CA -0.766 61.514 62.300 -0.033 0.000 0.932 6 V CB 2.955 34.754 31.823 -0.039 0.000 1.024 6 V HN -0.127 nan 8.190 nan 0.000 0.426 7 I N 3.328 123.839 120.570 -0.097 0.000 2.404 7 I HA 0.530 4.700 4.170 0.000 0.000 0.293 7 I C -0.710 175.343 176.117 -0.107 0.000 0.992 7 I CA -0.889 60.316 61.300 -0.158 0.000 1.149 7 I CB 2.127 40.054 38.000 -0.121 0.000 1.315 7 I HN 0.297 nan 8.210 nan 0.000 0.446 8 V N 7.294 127.126 119.914 -0.136 0.000 2.334 8 V HA 0.258 4.378 4.120 0.000 0.000 0.281 8 V C -0.029 176.021 176.094 -0.074 0.000 1.016 8 V CA -0.677 61.571 62.300 -0.087 0.000 0.832 8 V CB 1.612 33.377 31.823 -0.096 0.000 0.999 8 V HN 0.364 nan 8.190 nan 0.000 0.439 9 V N 4.562 124.470 119.914 -0.010 0.000 2.368 9 V HA 0.737 4.857 4.120 0.000 0.000 0.266 9 V C 0.770 176.879 176.094 0.025 0.000 1.045 9 V CA 0.414 62.727 62.300 0.022 0.000 0.899 9 V CB 0.607 32.524 31.823 0.156 0.000 1.006 9 V HN 1.238 nan 8.190 nan 0.000 0.470 10 G N 4.498 113.288 108.800 -0.017 0.000 3.081 10 G HA2 0.172 4.132 3.960 0.000 0.000 0.603 10 G HA3 0.172 4.132 3.960 0.000 0.000 0.603 10 G C -0.109 174.800 174.900 0.014 0.000 1.106 10 G CA -0.317 44.788 45.100 0.008 0.000 1.001 10 G HN 1.498 nan 8.290 nan 0.000 0.445 11 A N 1.927 124.751 122.820 0.007 0.000 3.245 11 A HA 0.794 5.114 4.320 0.000 0.000 0.282 11 A C 1.325 178.925 177.584 0.027 0.000 1.417 11 A CA 1.080 53.114 52.037 -0.004 0.000 1.149 11 A CB -0.135 18.845 19.000 -0.034 0.000 1.155 11 A HN 1.944 nan 8.150 nan 0.000 0.602 12 G N -0.261 108.569 108.800 0.050 0.000 3.227 12 G HA2 0.344 4.304 3.960 0.000 0.000 0.171 12 G HA3 0.344 4.304 3.960 0.000 0.000 0.171 12 G C 1.215 176.097 174.900 -0.030 0.000 1.463 12 G CA 0.677 45.806 45.100 0.048 0.000 1.016 12 G HN 0.337 nan 8.290 nan 0.000 0.594 13 S N 0.076 115.798 115.700 0.036 0.000 2.356 13 S HA -0.120 4.350 4.470 0.000 0.000 0.223 13 S C 2.454 176.952 174.600 -0.171 0.000 1.032 13 S CA 1.557 59.751 58.200 -0.010 0.000 1.005 13 S CB -0.245 62.966 63.200 0.017 0.000 0.867 13 S HN 0.290 nan 8.310 nan 0.000 0.449 14 M N 0.962 120.436 119.600 -0.210 0.000 2.191 14 M HA 0.167 4.647 4.480 0.000 0.000 0.262 14 M C 2.615 178.819 176.300 -0.160 0.000 1.083 14 M CA 1.393 56.536 55.300 -0.262 0.000 1.154 14 M CB -2.258 30.152 32.600 -0.317 0.000 1.344 14 M HN 0.401 nan 8.290 nan 0.000 0.431 15 G N 0.370 109.115 108.800 -0.092 0.000 2.491 15 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 15 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 15 G C 1.610 176.457 174.900 -0.090 0.000 1.180 15 G CA 1.369 46.426 45.100 -0.072 0.000 0.774 15 G HN 0.321 nan 8.290 nan 0.000 0.562 16 M N 1.384 120.941 119.600 -0.071 0.000 2.086 16 M HA 0.152 4.632 4.480 0.000 0.000 0.261 16 M C 2.752 178.957 176.300 -0.159 0.000 1.067 16 M CA 1.557 56.823 55.300 -0.056 0.000 1.116 16 M CB -0.585 32.022 32.600 0.013 0.000 1.348 16 M HN 0.260 nan 8.290 nan 0.000 0.407 17 A N -0.426 122.236 122.820 -0.263 0.000 1.883 17 A HA -0.060 4.260 4.320 0.000 0.000 0.217 17 A C 2.358 179.692 177.584 -0.415 0.000 1.186 17 A CA 2.309 53.944 52.037 -0.669 0.000 0.624 17 A CB -1.479 17.248 19.000 -0.455 0.000 0.822 17 A HN 0.615 nan 8.150 nan 0.000 0.444 18 A N -0.620 122.049 122.820 -0.253 0.000 1.933 18 A HA 0.133 4.453 4.320 0.000 0.000 0.218 18 A C 2.424 179.917 177.584 -0.152 0.000 1.175 18 A CA 1.911 53.836 52.037 -0.186 0.000 0.628 18 A CB -1.399 17.516 19.000 -0.141 0.000 0.814 18 A HN 0.778 nan 8.150 nan 0.000 0.444 19 G N -1.597 107.127 108.800 -0.126 0.000 2.442 19 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 19 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 19 G C 1.541 176.404 174.900 -0.062 0.000 1.141 19 G CA 1.288 46.336 45.100 -0.087 0.000 0.763 19 G HN 0.646 nan 8.290 nan 0.000 0.554 20 Y N 0.909 121.076 120.300 -0.222 0.000 2.133 20 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 20 Y C 3.088 178.876 175.900 -0.187 0.000 1.134 20 Y CA 2.111 60.086 58.100 -0.207 0.000 1.133 20 Y CB -0.083 38.165 38.460 -0.354 0.000 0.987 20 Y HN 0.116 nan 8.280 nan 0.000 0.502 21 Q N 0.644 120.264 119.800 -0.299 0.000 2.077 21 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 21 Q C 2.414 178.251 176.000 -0.272 0.000 0.989 21 Q CA 2.097 57.701 55.803 -0.332 0.000 0.853 21 Q CB -0.744 27.869 28.738 -0.208 0.000 0.907 21 Q HN 0.595 nan 8.270 nan 0.000 0.418 22 L N -0.092 121.016 121.223 -0.192 0.000 1.994 22 L HA -0.170 4.170 4.340 0.000 0.000 0.208 22 L C 2.523 179.315 176.870 -0.131 0.000 1.071 22 L CA 1.249 56.007 54.840 -0.136 0.000 0.745 22 L CB -0.740 41.261 42.059 -0.097 0.000 0.892 22 L HN 0.130 nan 8.230 nan 0.000 0.431 23 A N -0.130 122.609 122.820 -0.134 0.000 1.902 23 A HA -0.253 4.067 4.320 0.000 0.000 0.217 23 A C 2.340 179.841 177.584 -0.138 0.000 1.181 23 A CA 1.869 53.846 52.037 -0.099 0.000 0.623 23 A CB -0.489 18.476 19.000 -0.058 0.000 0.818 23 A HN 0.284 nan 8.150 nan 0.000 0.443 24 K N -0.691 119.549 120.400 -0.267 0.000 2.127 24 K HA -0.226 4.094 4.320 0.000 0.000 0.208 24 K C 1.953 178.456 176.600 -0.161 0.000 1.047 24 K CA 1.963 58.084 56.287 -0.277 0.000 0.927 24 K CB -0.149 32.065 32.500 -0.477 0.000 0.716 24 K HN 0.635 nan 8.250 nan 0.000 0.450 25 Q N -1.278 118.436 119.800 -0.144 0.000 2.403 25 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 25 Q C 0.525 176.490 176.000 -0.059 0.000 0.932 25 Q CA 0.422 56.170 55.803 -0.092 0.000 0.945 25 Q CB 0.848 29.533 28.738 -0.088 0.000 1.045 25 Q HN 0.540 nan 8.270 nan 0.000 0.511 26 G N 0.534 109.302 108.800 -0.054 0.000 2.147 26 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 26 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 26 G C 0.024 174.917 174.900 -0.013 0.000 1.005 26 G CA 0.017 45.101 45.100 -0.026 0.000 0.713 26 G HN 0.217 nan 8.290 nan 0.000 0.515 27 V N 0.572 120.474 119.914 -0.020 0.000 2.498 27 V HA 0.360 4.480 4.120 0.000 0.000 0.279 27 V C 0.973 177.082 176.094 0.025 0.000 1.048 27 V CA -0.395 61.904 62.300 -0.002 0.000 0.967 27 V CB 1.674 33.484 31.823 -0.021 0.000 0.988 27 V HN 0.377 nan 8.190 nan 0.000 0.473 28 K N 3.027 123.465 120.400 0.062 0.000 2.312 28 K HA 0.401 4.721 4.320 0.000 0.000 0.287 28 K C -0.547 176.178 176.600 0.208 0.000 1.062 28 K CA 0.010 56.380 56.287 0.138 0.000 0.934 28 K CB 0.470 33.043 32.500 0.121 0.000 1.027 28 K HN 0.833 nan 8.250 nan 0.000 0.478 29 T N 4.859 119.525 114.554 0.186 0.000 3.011 29 T HA 0.245 4.595 4.350 0.000 0.000 0.303 29 T C -1.359 173.194 174.700 -0.246 0.000 0.997 29 T CA -0.692 61.395 62.100 -0.021 0.000 1.007 29 T CB 0.914 69.748 68.868 -0.056 0.000 1.017 29 T HN 0.492 nan 8.240 nan 0.000 0.443 30 L N 4.386 125.163 121.223 -0.742 0.000 2.295 30 L HA 0.742 5.082 4.340 0.000 0.000 0.285 30 L C -1.488 175.088 176.870 -0.490 0.000 1.035 30 L CA -0.529 53.783 54.840 -0.881 0.000 0.806 30 L CB 0.721 41.781 42.059 -1.665 0.000 1.214 30 L HN 0.580 nan 8.230 nan 0.000 0.426 31 L N 5.897 126.916 121.223 -0.340 0.000 2.298 31 L HA 0.528 4.868 4.340 0.000 0.000 0.284 31 L C -0.844 175.884 176.870 -0.237 0.000 1.013 31 L CA -0.482 54.221 54.840 -0.229 0.000 0.824 31 L CB 1.856 43.828 42.059 -0.144 0.000 1.221 31 L HN 0.363 nan 8.230 nan 0.000 0.418 32 V N 2.011 121.788 119.914 -0.228 0.000 2.350 32 V HA 0.363 4.483 4.120 0.000 0.000 0.276 32 V C -0.561 175.429 176.094 -0.173 0.000 1.028 32 V CA -0.525 61.638 62.300 -0.228 0.000 0.860 32 V CB 1.457 33.127 31.823 -0.254 0.000 0.990 32 V HN 0.634 nan 8.190 nan 0.000 0.453 33 D N 3.079 123.373 120.400 -0.177 0.000 2.350 33 D HA 0.674 5.314 4.640 0.000 0.000 0.245 33 D C 0.888 176.990 176.300 -0.329 0.000 1.036 33 D CA -0.056 53.833 54.000 -0.186 0.000 0.848 33 D CB 2.312 43.059 40.800 -0.088 0.000 1.307 33 D HN 0.511 nan 8.370 nan 0.000 0.469 34 A N 2.641 125.160 122.820 -0.501 0.000 2.019 34 A HA 0.028 4.348 4.320 0.000 0.000 0.219 34 A C 0.286 177.127 177.584 -1.239 0.000 1.164 34 A CA 1.215 52.719 52.037 -0.889 0.000 0.644 34 A CB -0.394 17.857 19.000 -1.247 0.000 0.805 34 A HN 0.514 nan 8.150 nan 0.000 0.449 35 F N -2.161 117.485 119.950 -0.508 0.000 3.124 35 F HA 0.512 5.039 4.527 0.000 0.000 0.280 35 F C -0.097 175.319 175.800 -0.640 0.000 1.519 35 F CA -1.037 56.535 58.000 -0.714 0.000 0.994 35 F CB 0.195 38.693 39.000 -0.838 0.000 1.823 35 F HN -0.149 nan 8.300 nan 0.000 0.390 36 D N 1.485 121.780 120.400 -0.175 0.000 2.432 36 D HA 0.324 4.964 4.640 0.000 0.000 0.265 36 D C -2.769 173.656 176.300 0.208 0.000 1.160 36 D CA -2.357 51.641 54.000 -0.004 0.000 0.911 36 D CB 0.438 41.254 40.800 0.026 0.000 1.052 36 D HN -0.057 nan 8.370 nan 0.000 0.508 37 P HA 0.218 nan 4.420 nan 0.000 0.271 37 P C -2.628 174.694 177.300 0.036 0.000 1.220 37 P CA -1.170 62.029 63.100 0.166 0.000 0.768 37 P CB 0.371 32.123 31.700 0.088 0.000 0.848 38 P HA 0.275 nan 4.420 nan 0.000 0.282 38 P C -0.747 176.640 177.300 0.144 0.000 1.249 38 P CA 0.024 63.116 63.100 -0.012 0.000 0.806 38 P CB 0.666 32.315 31.700 -0.086 0.000 0.984 39 H N -2.546 116.721 119.070 0.328 0.000 2.931 39 H HA 0.601 5.157 4.556 0.000 0.000 0.331 39 H C 0.280 175.479 175.328 -0.214 0.000 1.273 39 H CA -0.728 55.330 56.048 0.017 0.000 1.171 39 H CB 0.189 29.921 29.762 -0.049 0.000 1.898 39 H HN 0.277 nan 8.280 nan 0.000 0.562 40 T N -2.623 111.798 114.554 -0.222 0.000 3.223 40 T HA 0.233 4.583 4.350 0.000 0.000 0.259 40 T C -0.137 174.147 174.700 -0.693 0.000 1.015 40 T CA -0.051 61.546 62.100 -0.838 0.000 0.908 40 T CB -1.119 67.378 68.868 -0.618 0.000 1.054 40 T HN 0.677 nan 8.240 nan 0.000 0.567 41 N N -0.060 118.521 118.700 -0.198 0.000 2.250 41 N HA 0.311 5.051 4.740 0.000 0.000 0.190 41 N C 1.302 176.947 175.510 0.226 0.000 1.116 41 N CA -0.180 52.778 53.050 -0.155 0.000 0.881 41 N CB 0.601 38.652 38.487 -0.727 0.000 1.006 41 N HN 0.480 nan 8.380 nan 0.000 0.491 42 G N -0.135 108.815 108.800 0.250 0.000 3.227 42 G HA2 0.169 4.129 3.960 0.000 0.000 0.171 42 G HA3 0.169 4.129 3.960 0.000 0.000 0.171 42 G C 0.249 175.262 174.900 0.189 0.000 1.463 42 G CA -0.258 45.048 45.100 0.343 0.000 1.016 42 G HN 0.078 nan 8.290 nan 0.000 0.594 43 S N -0.064 115.706 115.700 0.117 0.000 2.593 43 S HA 0.164 4.634 4.470 0.000 0.000 0.236 43 S C 0.915 175.579 174.600 0.107 0.000 0.991 43 S CA -0.204 58.085 58.200 0.149 0.000 0.963 43 S CB -0.158 63.177 63.200 0.224 0.000 0.865 43 S HN 0.738 nan 8.310 nan 0.000 0.488 44 H N 0.251 119.410 119.070 0.149 0.000 2.893 44 H HA 0.264 4.820 4.556 0.000 0.000 0.270 44 H C 0.542 175.811 175.328 -0.100 0.000 1.095 44 H CA -0.361 55.683 56.048 -0.006 0.000 1.186 44 H CB 0.014 29.791 29.762 0.025 0.000 1.562 44 H HN 0.496 nan 8.280 nan 0.000 0.536 45 H N -0.023 118.983 119.070 -0.107 0.000 2.645 45 H HA 0.415 4.972 4.556 0.000 0.000 0.308 45 H C 1.040 176.340 175.328 -0.048 0.000 1.495 45 H CA -0.088 55.919 56.048 -0.069 0.000 1.518 45 H CB 0.522 30.242 29.762 -0.070 0.000 1.752 45 H HN 0.202 nan 8.280 nan 0.000 0.797 46 G N -0.234 108.548 108.800 -0.030 0.000 2.157 46 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 46 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 46 G C 0.218 175.109 174.900 -0.015 0.000 0.979 46 G CA 0.679 45.784 45.100 0.008 0.000 0.650 46 G HN 0.815 nan 8.290 nan 0.000 0.529 47 D N -1.714 118.650 120.400 -0.059 0.000 3.429 47 D HA -0.222 4.418 4.640 0.000 0.000 0.200 47 D C 0.972 177.123 176.300 -0.248 0.000 1.351 47 D CA 2.829 56.779 54.000 -0.084 0.000 2.227 47 D CB -1.780 39.046 40.800 0.044 0.000 1.277 47 D HN 1.621 nan 8.370 nan 0.000 0.455 48 T N -0.867 113.404 114.554 -0.473 0.000 2.908 48 T HA 0.797 5.147 4.350 0.000 0.000 0.290 48 T C -0.404 173.872 174.700 -0.707 0.000 1.034 48 T CA -0.901 60.743 62.100 -0.759 0.000 1.010 48 T CB 3.317 71.505 68.868 -1.133 0.000 1.068 48 T HN 0.094 nan 8.240 nan 0.000 0.481 49 R N 1.532 121.785 120.500 -0.412 0.000 2.584 49 R HA 0.429 4.769 4.340 0.000 0.000 0.276 49 R C -0.936 175.436 176.300 0.121 0.000 1.046 49 R CA -0.885 55.172 56.100 -0.073 0.000 0.906 49 R CB 1.844 32.007 30.300 -0.229 0.000 1.215 49 R HN 0.632 nan 8.270 nan 0.000 0.449 50 I N 3.721 124.387 120.570 0.160 0.000 2.529 50 I HA 0.295 4.465 4.170 0.000 0.000 0.284 50 I C 0.812 176.892 176.117 -0.061 0.000 1.082 50 I CA -0.330 60.968 61.300 -0.003 0.000 1.406 50 I CB 0.701 38.598 38.000 -0.171 0.000 1.405 50 I HN 0.536 nan 8.210 nan 0.000 0.548 51 I N 7.949 128.476 120.570 -0.072 0.000 2.474 51 I HA 0.526 4.696 4.170 0.000 0.000 0.294 51 I C -0.409 175.567 176.117 -0.236 0.000 1.005 51 I CA -0.530 60.681 61.300 -0.148 0.000 1.113 51 I CB 0.992 38.914 38.000 -0.129 0.000 1.289 51 I HN 0.749 nan 8.210 nan 0.000 0.436 52 R N 3.689 124.011 120.500 -0.297 0.000 2.781 52 R HA 0.514 4.854 4.340 0.000 0.000 0.269 52 R C -1.037 175.082 176.300 -0.300 0.000 1.025 52 R CA -0.759 55.108 56.100 -0.388 0.000 0.914 52 R CB 1.510 31.735 30.300 -0.126 0.000 1.236 52 R HN 0.717 nan 8.270 nan 0.000 0.465 53 H N -0.332 118.787 119.070 0.082 0.000 2.927 53 H HA 0.318 4.874 4.556 0.000 0.000 0.255 53 H C 0.245 175.657 175.328 0.139 0.000 0.974 53 H CA 0.217 56.318 56.048 0.088 0.000 1.199 53 H CB 1.058 30.845 29.762 0.042 0.000 1.447 53 H HN 0.680 nan 8.280 nan 0.000 0.467 54 A N 1.314 124.252 122.820 0.197 0.000 2.981 54 A HA 0.061 4.381 4.320 0.000 0.000 0.280 54 A C -1.062 176.607 177.584 0.141 0.000 1.743 54 A CA 0.152 52.272 52.037 0.139 0.000 1.430 54 A CB -1.489 17.542 19.000 0.052 0.000 1.085 54 A HN 0.461 nan 8.150 nan 0.000 0.597 55 Y N 1.238 121.575 120.300 0.063 0.000 2.594 55 Y HA 0.378 4.929 4.550 0.000 0.000 0.342 55 Y C 1.471 177.417 175.900 0.076 0.000 1.010 55 Y CA 0.072 58.217 58.100 0.076 0.000 1.270 55 Y CB 0.929 39.493 38.460 0.174 0.000 1.125 55 Y HN 0.555 nan 8.280 nan 0.000 0.513 56 G N 2.346 111.099 108.800 -0.078 0.000 2.744 56 G HA2 -0.143 3.817 3.960 0.000 0.000 0.211 56 G HA3 -0.143 3.817 3.960 0.000 0.000 0.211 56 G C 1.121 176.040 174.900 0.031 0.000 1.143 56 G CA 0.128 45.224 45.100 -0.007 0.000 0.788 56 G HN 0.588 nan 8.290 nan 0.000 0.534 57 E N -0.219 119.954 120.200 -0.046 0.000 2.396 57 E HA 0.273 4.623 4.350 0.000 0.000 0.200 57 E C 1.142 177.964 176.600 0.370 0.000 1.023 57 E CA 0.888 57.334 56.400 0.076 0.000 0.857 57 E CB 0.061 29.652 29.700 -0.182 0.000 0.775 57 E HN 0.428 nan 8.360 nan 0.000 0.525 58 G N -0.417 108.614 108.800 0.386 0.000 2.322 58 G HA2 0.098 4.058 3.960 0.000 0.000 0.289 58 G HA3 0.098 4.058 3.960 0.000 0.000 0.289 58 G C -0.236 174.836 174.900 0.287 0.000 1.687 58 G CA -0.502 44.788 45.100 0.316 0.000 0.944 58 G HN 0.079 nan 8.290 nan 0.000 0.718 59 R N 0.320 120.902 120.500 0.137 0.000 2.189 59 R HA 0.128 4.468 4.340 0.000 0.000 0.218 59 R C 1.392 177.732 176.300 0.067 0.000 1.074 59 R CA 1.944 58.147 56.100 0.171 0.000 0.991 59 R CB -0.129 30.283 30.300 0.186 0.000 0.883 59 R HN 0.455 nan 8.270 nan 0.000 0.457 60 E N -0.109 120.040 120.200 -0.084 0.000 2.358 60 E HA -0.049 4.301 4.350 0.000 0.000 0.195 60 E C 0.913 177.433 176.600 -0.134 0.000 1.010 60 E CA 0.719 57.005 56.400 -0.190 0.000 0.856 60 E CB -0.259 29.181 29.700 -0.433 0.000 0.795 60 E HN 0.421 nan 8.360 nan 0.000 0.504 61 Y N -0.398 119.895 120.300 -0.012 0.000 2.293 61 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 61 Y C 2.095 178.042 175.900 0.079 0.000 1.137 61 Y CA 0.644 58.758 58.100 0.022 0.000 1.202 61 Y CB -0.308 38.248 38.460 0.159 0.000 0.990 61 Y HN -0.073 nan 8.280 nan 0.000 0.537 62 V N 0.471 120.477 119.914 0.154 0.000 2.307 62 V HA -0.193 3.927 4.120 0.000 0.000 0.245 62 V C -0.475 175.623 176.094 0.008 0.000 1.045 62 V CA 1.801 64.100 62.300 -0.000 0.000 1.024 62 V CB -1.711 29.828 31.823 -0.474 0.000 0.651 62 V HN 0.250 nan 8.190 nan 0.000 0.449 63 P HA -0.127 nan 4.420 nan 0.000 0.218 63 P C 1.896 179.233 177.300 0.061 0.000 1.149 63 P CA 0.987 64.083 63.100 -0.008 0.000 0.817 63 P CB -0.035 31.640 31.700 -0.041 0.000 0.785 64 L N -0.229 121.083 121.223 0.148 0.000 2.046 64 L HA -0.134 4.206 4.340 0.000 0.000 0.208 64 L C 2.217 179.307 176.870 0.366 0.000 1.077 64 L CA 2.054 57.055 54.840 0.268 0.000 0.747 64 L CB -1.556 40.628 42.059 0.208 0.000 0.896 64 L HN -0.111 nan 8.230 nan 0.000 0.432 65 A N -0.894 122.166 122.820 0.402 0.000 1.873 65 A HA -0.131 4.189 4.320 0.000 0.000 0.215 65 A C 2.243 179.908 177.584 0.134 0.000 1.186 65 A CA 1.808 54.012 52.037 0.278 0.000 0.616 65 A CB -0.786 18.359 19.000 0.241 0.000 0.823 65 A HN 0.459 nan 8.150 nan 0.000 0.442 66 L N -1.163 120.081 121.223 0.036 0.000 2.056 66 L HA -0.131 4.209 4.340 0.000 0.000 0.207 66 L C 2.710 179.555 176.870 -0.041 0.000 1.078 66 L CA 1.493 56.269 54.840 -0.106 0.000 0.749 66 L CB -0.421 41.564 42.059 -0.123 0.000 0.901 66 L HN 0.340 nan 8.230 nan 0.000 0.433 67 R N 0.270 120.777 120.500 0.011 0.000 2.120 67 R HA -0.115 4.225 4.340 0.000 0.000 0.234 67 R C 2.267 178.540 176.300 -0.045 0.000 1.123 67 R CA 1.835 57.946 56.100 0.018 0.000 0.975 67 R CB -0.631 29.733 30.300 0.106 0.000 0.866 67 R HN 0.173 nan 8.270 nan 0.000 0.446 68 S N 0.178 115.848 115.700 -0.050 0.000 2.355 68 S HA -0.150 4.320 4.470 0.000 0.000 0.222 68 S C 1.679 176.107 174.600 -0.288 0.000 1.031 68 S CA 1.218 59.274 58.200 -0.240 0.000 0.993 68 S CB -0.339 62.808 63.200 -0.088 0.000 0.859 68 S HN 0.381 nan 8.310 nan 0.000 0.453 69 Q N 1.730 121.504 119.800 -0.043 0.000 2.077 69 Q HA -0.177 4.164 4.340 0.000 0.000 0.206 69 Q C 1.996 177.963 176.000 -0.054 0.000 0.989 69 Q CA 2.073 57.849 55.803 -0.046 0.000 0.853 69 Q CB -0.416 28.322 28.738 -0.001 0.000 0.907 69 Q HN 0.649 nan 8.270 nan 0.000 0.418 70 E N -0.641 119.571 120.200 0.020 0.000 2.085 70 E HA -0.204 4.146 4.350 0.000 0.000 0.194 70 E C 1.878 178.506 176.600 0.046 0.000 0.994 70 E CA 1.279 57.740 56.400 0.101 0.000 0.801 70 E CB -0.174 29.552 29.700 0.043 0.000 0.743 70 E HN 0.476 nan 8.360 nan 0.000 0.453 71 L N -0.691 120.463 121.223 -0.115 0.000 2.156 71 L HA -0.100 4.240 4.340 0.000 0.000 0.208 71 L C 2.114 178.888 176.870 -0.160 0.000 1.095 71 L CA 0.742 55.481 54.840 -0.169 0.000 0.770 71 L CB -0.306 41.563 42.059 -0.316 0.000 0.914 71 L HN 0.319 nan 8.230 nan 0.000 0.439 72 W N -1.475 119.762 121.300 -0.104 0.000 2.381 72 W HA -0.192 4.468 4.660 0.000 0.000 0.301 72 W C 2.364 178.792 176.519 -0.152 0.000 1.205 72 W CA 0.084 57.305 57.345 -0.207 0.000 1.285 72 W CB -0.333 28.899 29.460 -0.379 0.000 1.133 72 W HN 0.030 nan 8.180 nan 0.000 0.521 73 Y N 0.816 121.187 120.300 0.117 0.000 2.274 73 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 73 Y C 2.184 178.138 175.900 0.091 0.000 1.145 73 Y CA 1.409 59.565 58.100 0.093 0.000 1.203 73 Y CB -0.894 37.596 38.460 0.049 0.000 0.984 73 Y HN 0.099 nan 8.280 nan 0.000 0.533 74 E N -0.762 119.575 120.200 0.227 0.000 2.107 74 E HA -0.161 4.189 4.350 0.000 0.000 0.191 74 E C 2.033 178.718 176.600 0.142 0.000 0.982 74 E CA 0.776 57.273 56.400 0.161 0.000 0.809 74 E CB -0.313 29.466 29.700 0.130 0.000 0.756 74 E HN 0.257 nan 8.360 nan 0.000 0.459 75 L N 1.692 122.985 121.223 0.117 0.000 2.046 75 L HA -0.204 4.136 4.340 0.000 0.000 0.208 75 L C 2.207 179.128 176.870 0.084 0.000 1.077 75 L CA 1.812 56.683 54.840 0.051 0.000 0.747 75 L CB -0.307 41.719 42.059 -0.055 0.000 0.896 75 L HN -0.010 nan 8.230 nan 0.000 0.432 76 E N -0.096 120.192 120.200 0.147 0.000 2.097 76 E HA -0.271 4.079 4.350 0.000 0.000 0.196 76 E C 2.144 178.823 176.600 0.132 0.000 1.000 76 E CA 1.744 58.239 56.400 0.158 0.000 0.804 76 E CB -0.082 29.766 29.700 0.246 0.000 0.740 76 E HN 0.458 nan 8.360 nan 0.000 0.454 77 K N -0.251 120.232 120.400 0.138 0.000 2.217 77 K HA -0.069 4.251 4.320 0.000 0.000 0.202 77 K C 1.833 178.493 176.600 0.099 0.000 1.051 77 K CA 1.324 57.679 56.287 0.113 0.000 0.952 77 K CB 0.075 32.641 32.500 0.110 0.000 0.736 77 K HN 0.206 nan 8.250 nan 0.000 0.453 78 E N -0.474 119.787 120.200 0.102 0.000 2.364 78 E HA 0.002 4.352 4.350 0.000 0.000 0.196 78 E C 0.416 177.078 176.600 0.104 0.000 0.990 78 E CA 0.306 56.770 56.400 0.107 0.000 0.886 78 E CB 0.741 30.518 29.700 0.128 0.000 0.866 78 E HN -0.001 nan 8.360 nan 0.000 0.493 79 T N -0.611 113.996 114.554 0.087 0.000 2.942 79 T HA 0.110 4.460 4.350 0.000 0.000 0.289 79 T C 0.672 175.407 174.700 0.059 0.000 1.044 79 T CA -0.779 61.375 62.100 0.090 0.000 1.023 79 T CB 1.090 69.998 68.868 0.067 0.000 1.123 79 T HN 0.188 nan 8.240 nan 0.000 0.512 80 H N 1.021 120.026 119.070 -0.108 0.000 2.544 80 H HA 0.156 4.712 4.556 0.000 0.000 0.269 80 H C 0.234 175.449 175.328 -0.188 0.000 0.970 80 H CA 0.129 56.080 56.048 -0.161 0.000 1.219 80 H CB -0.463 29.170 29.762 -0.215 0.000 1.421 80 H HN 0.489 nan 8.280 nan 0.000 0.555 81 H N 1.800 120.533 119.070 -0.561 0.000 2.764 81 H HA 0.142 4.698 4.556 0.000 0.000 0.341 81 H C 0.169 175.374 175.328 -0.205 0.000 1.072 81 H CA -0.191 55.617 56.048 -0.400 0.000 1.444 81 H CB 1.458 30.993 29.762 -0.378 0.000 1.458 81 H HN 0.090 nan 8.280 nan 0.000 0.572 82 K N 2.494 122.843 120.400 -0.084 0.000 2.412 82 K HA 0.031 4.351 4.320 0.000 0.000 0.281 82 K C 0.526 177.146 176.600 0.033 0.000 1.027 82 K CA -0.042 56.191 56.287 -0.090 0.000 0.989 82 K CB 0.215 32.527 32.500 -0.313 0.000 0.935 82 K HN 0.425 nan 8.250 nan 0.000 0.475 83 I N 3.211 123.867 120.570 0.144 0.000 3.443 83 I HA 0.220 4.390 4.170 0.000 0.000 0.277 83 I C 0.012 176.246 176.117 0.195 0.000 1.169 83 I CA 0.404 61.785 61.300 0.134 0.000 1.419 83 I CB -0.281 37.773 38.000 0.089 0.000 1.331 83 I HN 0.592 nan 8.210 nan 0.000 0.458 84 F N 0.697 120.683 119.950 0.061 0.000 2.604 84 F HA 0.471 4.998 4.527 0.000 0.000 0.316 84 F C -1.040 174.795 175.800 0.058 0.000 1.136 84 F CA -0.269 57.671 58.000 -0.099 0.000 0.989 84 F CB 1.752 40.636 39.000 -0.193 0.000 1.258 84 F HN -0.314 nan 8.300 nan 0.000 0.451 85 T N 5.325 119.429 114.554 -0.749 0.000 2.824 85 T HA 0.251 4.601 4.350 0.000 0.000 0.282 85 T C -0.565 173.572 174.700 -0.938 0.000 0.993 85 T CA -0.812 60.979 62.100 -0.516 0.000 0.967 85 T CB 1.652 70.480 68.868 -0.067 0.000 0.960 85 T HN 0.565 nan 8.240 nan 0.000 0.441 86 K N 2.883 122.939 120.400 -0.573 0.000 2.502 86 K HA 0.094 4.414 4.320 0.000 0.000 0.244 86 K C 1.502 178.091 176.600 -0.019 0.000 1.249 86 K CA -0.177 55.927 56.287 -0.306 0.000 1.193 86 K CB -0.344 32.218 32.500 0.104 0.000 1.674 86 K HN 0.777 nan 8.250 nan 0.000 0.302 87 T N -1.141 113.406 114.554 -0.011 0.000 3.051 87 T HA 0.049 4.399 4.350 0.000 0.000 0.269 87 T C 0.918 175.746 174.700 0.213 0.000 1.127 87 T CA 0.266 62.451 62.100 0.142 0.000 1.107 87 T CB -0.324 68.646 68.868 0.170 0.000 0.898 87 T HN 0.547 nan 8.240 nan 0.000 0.517 88 G N -0.044 108.831 108.800 0.125 0.000 2.731 88 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 88 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 88 G C -0.832 174.091 174.900 0.040 0.000 1.395 88 G CA -0.558 44.541 45.100 -0.001 0.000 0.870 88 G HN 0.809 nan 8.290 nan 0.000 0.591 89 V N 2.814 122.624 119.914 -0.172 0.000 2.483 89 V HA 0.607 4.727 4.120 0.000 0.000 0.297 89 V C 0.131 176.257 176.094 0.054 0.000 1.027 89 V CA -0.760 61.507 62.300 -0.054 0.000 0.855 89 V CB 1.528 33.282 31.823 -0.115 0.000 0.995 89 V HN 1.019 nan 8.190 nan 0.000 0.424 90 L N 6.928 128.213 121.223 0.103 0.000 2.264 90 L HA 0.662 5.002 4.340 0.000 0.000 0.289 90 L C -0.438 176.431 176.870 -0.002 0.000 1.044 90 L CA 0.184 55.073 54.840 0.082 0.000 0.807 90 L CB 1.560 43.464 42.059 -0.259 0.000 1.192 90 L HN 0.441 nan 8.230 nan 0.000 0.425 91 V N 6.844 126.771 119.914 0.023 0.000 2.384 91 V HA 0.545 4.665 4.120 0.000 0.000 0.287 91 V C -0.322 175.812 176.094 0.067 0.000 1.020 91 V CA -0.433 61.854 62.300 -0.022 0.000 0.850 91 V CB 0.946 32.687 31.823 -0.137 0.000 0.987 91 V HN 0.679 nan 8.190 nan 0.000 0.436 92 F N 2.572 122.577 119.950 0.092 0.000 2.650 92 F HA 1.076 5.603 4.527 0.000 0.000 0.320 92 F C 0.079 175.906 175.800 0.045 0.000 1.091 92 F CA -1.248 56.795 58.000 0.071 0.000 0.962 92 F CB 1.704 40.770 39.000 0.110 0.000 1.363 92 F HN 0.807 nan 8.300 nan 0.000 0.482 93 G N -0.291 108.722 108.800 0.356 0.000 2.315 93 G HA2 0.458 4.419 3.960 0.000 0.000 0.294 93 G HA3 0.458 4.419 3.960 0.000 0.000 0.294 93 G C -3.584 170.870 174.900 -0.743 0.000 1.300 93 G CA -0.946 44.048 45.100 -0.177 0.000 0.843 93 G HN 0.556 nan 8.290 nan 0.000 0.527 94 P HA 0.230 nan 4.420 nan 0.000 0.271 94 P C -0.273 176.894 177.300 -0.222 0.000 1.233 94 P CA 0.048 62.754 63.100 -0.656 0.000 0.764 94 P CB 0.555 32.062 31.700 -0.323 0.000 0.825 95 K N 2.625 122.964 120.400 -0.101 0.000 2.504 95 K HA 0.098 4.418 4.320 0.000 0.000 0.278 95 K C 1.541 178.130 176.600 -0.018 0.000 1.025 95 K CA 1.233 57.502 56.287 -0.029 0.000 1.093 95 K CB -0.682 31.826 32.500 0.014 0.000 0.873 95 K HN 0.816 nan 8.250 nan 0.000 0.483 96 G N 3.099 111.890 108.800 -0.014 0.000 2.284 96 G HA2 -0.342 3.618 3.960 0.000 0.000 0.261 96 G HA3 -0.342 3.618 3.960 0.000 0.000 0.261 96 G C 0.263 175.162 174.900 -0.001 0.000 0.997 96 G CA 0.469 45.568 45.100 -0.003 0.000 0.621 96 G HN 0.713 nan 8.290 nan 0.000 0.534 97 E N 0.172 120.366 120.200 -0.010 0.000 2.989 97 E HA 0.461 4.811 4.350 0.000 0.000 0.207 97 E C -0.257 176.341 176.600 -0.003 0.000 0.989 97 E CA 0.285 56.686 56.400 0.001 0.000 1.186 97 E CB 1.085 30.793 29.700 0.012 0.000 1.141 97 E HN 0.187 nan 8.360 nan 0.000 0.454 98 S N 0.047 115.744 115.700 -0.006 0.000 2.756 98 S HA 0.499 4.969 4.470 0.000 0.000 0.303 98 S C 0.479 175.098 174.600 0.032 0.000 1.135 98 S CA -0.353 57.861 58.200 0.024 0.000 1.066 98 S CB 1.137 64.346 63.200 0.016 0.000 1.008 98 S HN 0.300 nan 8.310 nan 0.000 0.482 99 A N 4.490 127.344 122.820 0.057 0.000 2.016 99 A HA 0.140 4.460 4.320 0.000 0.000 0.217 99 A C 1.513 179.138 177.584 0.068 0.000 1.162 99 A CA 0.639 52.704 52.037 0.047 0.000 0.662 99 A CB -0.565 18.463 19.000 0.046 0.000 0.812 99 A HN 0.845 nan 8.150 nan 0.000 0.450 100 F N 1.118 121.037 119.950 -0.051 0.000 2.075 100 F HA -0.161 4.366 4.527 0.000 0.000 0.297 100 F C 2.209 177.970 175.800 -0.066 0.000 1.113 100 F CA 2.042 59.996 58.000 -0.078 0.000 1.218 100 F CB -0.625 38.323 39.000 -0.086 0.000 0.984 100 F HN 0.029 nan 8.300 nan 0.000 0.472 101 V N 0.916 120.703 119.914 -0.211 0.000 2.255 101 V HA -0.332 3.788 4.120 0.000 0.000 0.247 101 V C 2.796 178.767 176.094 -0.205 0.000 1.051 101 V CA 2.133 64.266 62.300 -0.279 0.000 1.018 101 V CB -1.874 29.889 31.823 -0.100 0.000 0.641 101 V HN 0.497 nan 8.190 nan 0.000 0.445 102 A N -0.741 122.015 122.820 -0.107 0.000 1.930 102 A HA -0.238 4.082 4.320 0.000 0.000 0.217 102 A C 2.197 179.735 177.584 -0.077 0.000 1.175 102 A CA 1.817 53.813 52.037 -0.067 0.000 0.627 102 A CB -0.541 18.441 19.000 -0.031 0.000 0.815 102 A HN 0.602 nan 8.150 nan 0.000 0.443 103 E N -0.875 119.270 120.200 -0.092 0.000 2.204 103 E HA -0.122 4.228 4.350 0.000 0.000 0.195 103 E C 1.889 178.413 176.600 -0.126 0.000 0.990 103 E CA 1.497 57.849 56.400 -0.081 0.000 0.821 103 E CB -0.073 29.591 29.700 -0.060 0.000 0.750 103 E HN 0.652 nan 8.360 nan 0.000 0.477 104 T N 0.425 114.834 114.554 -0.242 0.000 2.770 104 T HA -0.106 4.244 4.350 0.000 0.000 0.263 104 T C 1.845 176.481 174.700 -0.107 0.000 1.039 104 T CA 1.057 63.007 62.100 -0.251 0.000 1.142 104 T CB -0.075 68.513 68.868 -0.465 0.000 0.868 104 T HN 0.156 nan 8.240 nan 0.000 0.435 105 M N 0.922 120.467 119.600 -0.091 0.000 2.080 105 M HA -0.089 4.391 4.480 0.000 0.000 0.260 105 M C 2.486 178.785 176.300 -0.001 0.000 1.068 105 M CA 1.392 56.673 55.300 -0.030 0.000 1.109 105 M CB -0.453 32.133 32.600 -0.024 0.000 1.342 105 M HN 0.050 nan 8.290 nan 0.000 0.405 106 E N 0.853 121.051 120.200 -0.003 0.000 2.048 106 E HA -0.218 4.132 4.350 0.000 0.000 0.202 106 E C 2.165 178.799 176.600 0.057 0.000 1.021 106 E CA 1.959 58.371 56.400 0.020 0.000 0.825 106 E CB -0.419 29.291 29.700 0.016 0.000 0.756 106 E HN 0.499 nan 8.360 nan 0.000 0.454 107 A N 1.222 124.093 122.820 0.085 0.000 1.917 107 A HA -0.219 4.101 4.320 0.000 0.000 0.219 107 A C 2.421 180.146 177.584 0.234 0.000 1.182 107 A CA 2.750 54.906 52.037 0.198 0.000 0.633 107 A CB -0.754 18.352 19.000 0.177 0.000 0.819 107 A HN 0.334 nan 8.150 nan 0.000 0.448 108 A N -0.470 122.429 122.820 0.131 0.000 1.851 108 A HA -0.208 4.112 4.320 0.000 0.000 0.216 108 A C 2.138 179.779 177.584 0.096 0.000 1.195 108 A CA 2.129 54.236 52.037 0.116 0.000 0.622 108 A CB -0.618 18.425 19.000 0.072 0.000 0.831 108 A HN 0.542 nan 8.150 nan 0.000 0.444 109 K N -0.541 119.894 120.400 0.058 0.000 2.015 109 K HA -0.282 4.038 4.320 0.000 0.000 0.216 109 K C 2.172 178.776 176.600 0.007 0.000 1.052 109 K CA 2.147 58.452 56.287 0.031 0.000 0.937 109 K CB -0.252 32.258 32.500 0.017 0.000 0.719 109 K HN 0.645 nan 8.250 nan 0.000 0.446 110 E N -0.373 119.818 120.200 -0.014 0.000 2.070 110 E HA -0.234 4.116 4.350 0.000 0.000 0.197 110 E C 0.967 177.417 176.600 -0.250 0.000 1.004 110 E CA 1.790 58.105 56.400 -0.141 0.000 0.805 110 E CB -0.021 29.568 29.700 -0.186 0.000 0.744 110 E HN 0.498 nan 8.360 nan 0.000 0.451 111 H N -0.675 118.417 119.070 0.037 0.000 2.519 111 H HA 0.279 4.835 4.556 0.000 0.000 0.289 111 H C -0.109 175.238 175.328 0.032 0.000 1.040 111 H CA 0.536 56.607 56.048 0.038 0.000 1.165 111 H CB 0.538 30.334 29.762 0.057 0.000 1.462 111 H HN 0.035 nan 8.280 nan 0.000 0.555 112 S N 0.391 116.139 115.700 0.079 0.000 3.521 112 S HA -0.207 4.263 4.470 0.000 0.000 0.362 112 S C 0.286 174.933 174.600 0.078 0.000 1.044 112 S CA 0.152 58.389 58.200 0.062 0.000 1.091 112 S CB -2.015 61.209 63.200 0.040 0.000 0.908 112 S HN 0.404 nan 8.310 nan 0.000 0.473 113 L N 0.925 122.208 121.223 0.101 0.000 2.417 113 L HA 0.240 4.580 4.340 0.000 0.000 0.268 113 L C 0.975 177.891 176.870 0.077 0.000 1.158 113 L CA -0.165 54.732 54.840 0.095 0.000 0.819 113 L CB 0.257 42.387 42.059 0.119 0.000 1.112 113 L HN 0.087 nan 8.230 nan 0.000 0.458 114 T N 2.970 117.568 114.554 0.073 0.000 2.727 114 T HA 0.401 4.751 4.350 0.000 0.000 0.295 114 T C -0.058 174.681 174.700 0.065 0.000 0.915 114 T CA -0.381 61.759 62.100 0.068 0.000 1.066 114 T CB 0.340 69.248 68.868 0.067 0.000 0.891 114 T HN 0.442 nan 8.240 nan 0.000 0.516 115 V N 0.514 120.473 119.914 0.074 0.000 3.007 115 V HA 0.691 4.811 4.120 0.000 0.000 0.311 115 V C -1.178 174.994 176.094 0.129 0.000 1.120 115 V CA -1.297 61.053 62.300 0.083 0.000 0.980 115 V CB 2.581 34.447 31.823 0.071 0.000 1.033 115 V HN 0.536 nan 8.190 nan 0.000 0.429 116 D N 2.664 123.189 120.400 0.209 0.000 2.163 116 D HA 0.659 5.299 4.640 0.000 0.000 0.248 116 D C -0.670 175.754 176.300 0.207 0.000 1.035 116 D CA -0.017 54.120 54.000 0.227 0.000 0.872 116 D CB 2.463 43.449 40.800 0.310 0.000 1.183 116 D HN 0.568 nan 8.370 nan 0.000 0.445 117 L N 2.593 123.903 121.223 0.146 0.000 2.305 117 L HA 0.519 4.859 4.340 0.000 0.000 0.284 117 L C -0.000 176.937 176.870 0.112 0.000 1.013 117 L CA -0.616 54.297 54.840 0.121 0.000 0.819 117 L CB 0.819 42.927 42.059 0.082 0.000 1.227 117 L HN 0.167 nan 8.230 nan 0.000 0.417 118 L N 1.284 122.584 121.223 0.129 0.000 2.322 118 L HA 0.902 5.242 4.340 0.000 0.000 0.252 118 L C -1.161 175.769 176.870 0.100 0.000 1.055 118 L CA -0.867 54.035 54.840 0.103 0.000 0.849 118 L CB 2.338 44.459 42.059 0.103 0.000 1.446 118 L HN 0.638 nan 8.230 nan 0.000 0.416 119 E N -1.095 119.150 120.200 0.076 0.000 2.390 119 E HA 0.563 4.913 4.350 0.000 0.000 0.280 119 E C 0.152 176.783 176.600 0.051 0.000 0.992 119 E CA -0.527 55.915 56.400 0.071 0.000 0.790 119 E CB 1.558 31.295 29.700 0.061 0.000 1.248 119 E HN 0.991 nan 8.360 nan 0.000 0.447 120 G N 2.642 111.476 108.800 0.057 0.000 2.693 120 G HA2 -0.522 3.438 3.960 0.000 0.000 0.354 120 G HA3 -0.522 3.438 3.960 0.000 0.000 0.354 120 G C 0.829 175.726 174.900 -0.004 0.000 1.207 120 G CA 1.332 46.448 45.100 0.026 0.000 0.958 120 G HN 0.802 nan 8.290 nan 0.000 0.560 121 D N 0.768 121.162 120.400 -0.010 0.000 2.158 121 D HA -0.053 4.587 4.640 0.000 0.000 0.197 121 D C 2.517 178.805 176.300 -0.020 0.000 0.995 121 D CA 2.007 55.993 54.000 -0.023 0.000 0.846 121 D CB -0.266 40.521 40.800 -0.022 0.000 0.941 121 D HN 0.724 nan 8.370 nan 0.000 0.456 122 E N -0.301 119.894 120.200 -0.009 0.000 2.051 122 E HA -0.145 4.205 4.350 0.000 0.000 0.192 122 E C 2.449 179.044 176.600 -0.008 0.000 0.991 122 E CA 0.690 57.078 56.400 -0.019 0.000 0.799 122 E CB -0.103 29.594 29.700 -0.005 0.000 0.748 122 E HN 0.378 nan 8.360 nan 0.000 0.449 123 I N 1.926 122.532 120.570 0.060 0.000 2.113 123 I HA -0.401 3.769 4.170 0.000 0.000 0.242 123 I C 1.811 178.027 176.117 0.165 0.000 1.057 123 I CA 1.808 63.210 61.300 0.171 0.000 1.314 123 I CB -0.537 37.527 38.000 0.106 0.000 1.022 123 I HN 0.164 nan 8.210 nan 0.000 0.408 124 N N -0.169 118.561 118.700 0.050 0.000 2.396 124 N HA -0.138 4.602 4.740 0.000 0.000 0.180 124 N C 1.805 177.315 175.510 0.001 0.000 1.028 124 N CA 0.372 53.442 53.050 0.033 0.000 0.893 124 N CB 0.010 38.484 38.487 -0.022 0.000 0.967 124 N HN 0.351 nan 8.380 nan 0.000 0.440 125 K N 1.622 121.997 120.400 -0.042 0.000 2.186 125 K HA 0.009 4.329 4.320 0.000 0.000 0.202 125 K C 2.133 178.636 176.600 -0.161 0.000 1.052 125 K CA 0.359 56.595 56.287 -0.084 0.000 0.965 125 K CB 0.200 32.647 32.500 -0.087 0.000 0.746 125 K HN 0.040 nan 8.250 nan 0.000 0.457 126 R N -0.572 119.775 120.500 -0.256 0.000 2.073 126 R HA -0.082 4.258 4.340 0.000 0.000 0.229 126 R C 0.018 175.894 176.300 -0.707 0.000 1.120 126 R CA 0.970 56.710 56.100 -0.600 0.000 0.967 126 R CB 0.194 29.894 30.300 -1.000 0.000 0.862 126 R HN 0.114 nan 8.270 nan 0.000 0.436 127 W N 1.858 123.096 121.300 -0.103 0.000 2.483 127 W HA 0.362 5.022 4.660 0.000 0.000 0.291 127 W C -2.581 173.921 176.519 -0.028 0.000 0.997 127 W CA -2.797 54.510 57.345 -0.063 0.000 1.591 127 W CB 1.025 30.414 29.460 -0.119 0.000 1.434 127 W HN -0.041 nan 8.180 nan 0.000 0.420 128 P HA 0.068 nan 4.420 nan 0.000 0.262 128 P C 1.016 178.301 177.300 -0.026 0.000 1.182 128 P CA 1.890 64.999 63.100 0.014 0.000 0.761 128 P CB 0.807 32.484 31.700 -0.038 0.000 0.795 129 G N 2.654 111.423 108.800 -0.051 0.000 2.391 129 G HA2 -0.165 3.795 3.960 0.000 0.000 0.204 129 G HA3 -0.165 3.795 3.960 0.000 0.000 0.204 129 G C -0.014 174.979 174.900 0.154 0.000 1.012 129 G CA -0.444 44.542 45.100 -0.191 0.000 0.651 129 G HN 0.475 nan 8.290 nan 0.000 0.494 130 I N 2.882 123.589 120.570 0.228 0.000 2.331 130 I HA 0.515 4.685 4.170 0.000 0.000 0.292 130 I C 0.215 176.359 176.117 0.044 0.000 0.998 130 I CA 0.159 61.571 61.300 0.187 0.000 1.267 130 I CB 1.714 39.826 38.000 0.186 0.000 1.386 130 I HN 0.263 nan 8.210 nan 0.000 0.476 131 T N 3.522 118.060 114.554 -0.025 0.000 3.077 131 T HA 0.524 4.874 4.350 0.000 0.000 0.359 131 T C -0.446 174.146 174.700 -0.179 0.000 1.108 131 T CA -0.725 61.310 62.100 -0.108 0.000 1.170 131 T CB 0.456 69.253 68.868 -0.120 0.000 1.045 131 T HN 0.344 nan 8.240 nan 0.000 0.505 132 V N 0.489 120.246 119.914 -0.263 0.000 2.834 132 V HA 0.823 4.944 4.120 0.000 0.000 0.313 132 V C -2.493 173.327 176.094 -0.456 0.000 1.060 132 V CA -2.787 59.242 62.300 -0.452 0.000 0.989 132 V CB 0.449 31.835 31.823 -0.729 0.000 1.041 132 V HN 0.498 nan 8.190 nan 0.000 0.459 133 P HA 0.142 nan 4.420 nan 0.000 0.270 133 P C 0.334 177.529 177.300 -0.174 0.000 1.221 133 P CA 0.021 62.901 63.100 -0.366 0.000 0.788 133 P CB 0.371 31.868 31.700 -0.338 0.000 0.904 134 E N 0.116 120.283 120.200 -0.056 0.000 2.478 134 E HA -0.084 4.266 4.350 0.000 0.000 0.194 134 E C 1.016 177.659 176.600 0.072 0.000 1.045 134 E CA 0.460 56.861 56.400 0.001 0.000 0.868 134 E CB -0.434 29.259 29.700 -0.013 0.000 0.885 134 E HN 0.593 nan 8.360 nan 0.000 0.505 135 N N -0.348 118.432 118.700 0.133 0.000 2.461 135 N HA -0.108 4.632 4.740 0.000 0.000 0.188 135 N C -0.195 175.458 175.510 0.239 0.000 1.134 135 N CA 0.045 53.196 53.050 0.168 0.000 0.878 135 N CB 0.044 38.622 38.487 0.151 0.000 0.972 135 N HN -0.059 nan 8.380 nan 0.000 0.456 136 Y N 2.028 122.323 120.300 -0.009 0.000 2.316 136 Y HA 0.226 4.776 4.550 0.000 0.000 0.331 136 Y C 0.185 176.086 175.900 0.003 0.000 1.083 136 Y CA -1.464 56.630 58.100 -0.011 0.000 1.206 136 Y CB 0.440 38.837 38.460 -0.105 0.000 1.195 136 Y HN 0.246 nan 8.280 nan 0.000 0.497 137 N N 1.600 120.348 118.700 0.080 0.000 2.471 137 N HA 0.836 5.576 4.740 0.000 0.000 0.288 137 N C -1.559 174.036 175.510 0.142 0.000 1.220 137 N CA -0.970 52.136 53.050 0.094 0.000 0.893 137 N CB 1.780 40.302 38.487 0.059 0.000 1.256 137 N HN 0.526 nan 8.380 nan 0.000 0.534 138 A N -0.287 122.627 122.820 0.156 0.000 2.539 138 A HA 0.726 5.046 4.320 0.000 0.000 0.296 138 A C -1.406 176.279 177.584 0.167 0.000 1.073 138 A CA -0.808 51.356 52.037 0.211 0.000 0.700 138 A CB 1.081 20.251 19.000 0.283 0.000 1.296 138 A HN 0.796 nan 8.150 nan 0.000 0.405 139 I N 1.387 122.049 120.570 0.153 0.000 2.468 139 I HA 0.595 4.765 4.170 0.000 0.000 0.285 139 I C -1.891 174.355 176.117 0.216 0.000 1.039 139 I CA -0.755 60.632 61.300 0.145 0.000 1.074 139 I CB 0.994 39.019 38.000 0.042 0.000 1.228 139 I HN 0.635 nan 8.210 nan 0.000 0.436 140 F N 7.538 127.550 119.950 0.102 0.000 2.404 140 F HA 0.446 4.973 4.527 0.000 0.000 0.354 140 F C -0.238 175.622 175.800 0.100 0.000 1.122 140 F CA -0.462 57.606 58.000 0.112 0.000 1.080 140 F CB 1.091 40.249 39.000 0.262 0.000 1.131 140 F HN 0.428 nan 8.300 nan 0.000 0.471 141 E N 8.487 128.417 120.200 -0.450 0.000 2.014 141 E HA 0.181 4.531 4.350 0.000 0.000 0.275 141 E C -1.862 174.267 176.600 -0.784 0.000 0.997 141 E CA -1.716 54.424 56.400 -0.434 0.000 0.804 141 E CB 0.866 30.441 29.700 -0.209 0.000 1.090 141 E HN 0.434 nan 8.360 nan 0.000 0.401 142 P HA -0.092 nan 4.420 nan 0.000 0.229 142 P C 0.014 177.246 177.300 -0.113 0.000 1.160 142 P CA 0.922 63.708 63.100 -0.524 0.000 0.777 142 P CB 0.272 31.929 31.700 -0.072 0.000 0.814 143 N N -1.019 117.679 118.700 -0.004 0.000 2.235 143 N HA 0.113 4.853 4.740 0.000 0.000 0.209 143 N C 0.260 175.943 175.510 0.287 0.000 1.122 143 N CA -0.182 52.984 53.050 0.193 0.000 0.845 143 N CB 0.308 38.923 38.487 0.214 0.000 1.004 143 N HN -0.005 nan 8.380 nan 0.000 0.499 144 S N -0.948 114.814 115.700 0.103 0.000 2.748 144 S HA 0.901 5.371 4.470 0.000 0.000 0.299 144 S C 0.632 175.340 174.600 0.179 0.000 1.119 144 S CA -0.318 57.900 58.200 0.031 0.000 0.997 144 S CB 1.703 64.767 63.200 -0.228 0.000 1.223 144 S HN 0.376 nan 8.310 nan 0.000 0.541 145 G N -0.716 108.184 108.800 0.166 0.000 2.512 145 G HA2 0.363 4.323 3.960 0.000 0.000 0.181 145 G HA3 0.363 4.323 3.960 0.000 0.000 0.181 145 G C -2.027 172.911 174.900 0.062 0.000 1.173 145 G CA -0.335 44.807 45.100 0.071 0.000 0.988 145 G HN 0.725 nan 8.290 nan 0.000 0.485 146 V N 1.042 120.866 119.914 -0.150 0.000 2.588 146 V HA 0.647 4.767 4.120 0.000 0.000 0.304 146 V C -0.290 175.521 176.094 -0.473 0.000 1.042 146 V CA -0.485 61.697 62.300 -0.195 0.000 0.877 146 V CB 1.390 33.171 31.823 -0.070 0.000 0.996 146 V HN 0.616 nan 8.190 nan 0.000 0.425 147 L N 4.340 125.282 121.223 -0.468 0.000 2.322 147 L HA 0.579 4.919 4.340 0.000 0.000 0.279 147 L C -0.895 175.458 176.870 -0.862 0.000 1.036 147 L CA -0.421 54.059 54.840 -0.600 0.000 0.807 147 L CB 1.533 43.248 42.059 -0.572 0.000 1.226 147 L HN 0.501 nan 8.230 nan 0.000 0.433 148 F N 0.900 120.620 119.950 -0.384 0.000 2.406 148 F HA 0.113 4.640 4.527 0.000 0.000 0.358 148 F C 1.604 177.130 175.800 -0.457 0.000 1.161 148 F CA -0.445 57.315 58.000 -0.400 0.000 1.185 148 F CB 0.492 39.292 39.000 -0.335 0.000 1.421 148 F HN 0.576 nan 8.300 nan 0.000 0.576 149 S N 0.518 115.895 115.700 -0.537 0.000 2.382 149 S HA -0.200 4.270 4.470 0.000 0.000 0.228 149 S C 1.581 175.913 174.600 -0.446 0.000 1.027 149 S CA 1.258 58.911 58.200 -0.912 0.000 0.991 149 S CB -0.302 61.907 63.200 -1.652 0.000 0.823 149 S HN 0.665 nan 8.310 nan 0.000 0.469 150 E N 1.771 121.801 120.200 -0.282 0.000 2.106 150 E HA -0.072 4.278 4.350 0.000 0.000 0.192 150 E C 1.910 178.387 176.600 -0.205 0.000 0.984 150 E CA 1.003 57.297 56.400 -0.177 0.000 0.806 150 E CB -0.260 29.382 29.700 -0.097 0.000 0.750 150 E HN 0.464 nan 8.360 nan 0.000 0.458 151 N N 0.784 119.362 118.700 -0.205 0.000 2.104 151 N HA -0.161 4.579 4.740 0.000 0.000 0.190 151 N C 1.818 177.162 175.510 -0.277 0.000 1.024 151 N CA 1.103 53.988 53.050 -0.275 0.000 0.853 151 N CB -0.770 37.620 38.487 -0.162 0.000 1.008 151 N HN 0.207 nan 8.380 nan 0.000 0.424 152 C N 0.889 120.066 119.300 -0.205 0.000 2.388 152 C HA -0.065 4.395 4.460 0.000 0.000 0.277 152 C C 2.743 177.660 174.990 -0.122 0.000 1.210 152 C CA 0.259 59.167 59.018 -0.183 0.000 1.743 152 C CB -1.185 26.514 27.740 -0.069 0.000 2.047 152 C HN 0.417 nan 8.230 nan 0.000 0.458 153 I N 0.305 120.863 120.570 -0.020 0.000 2.208 153 I HA -0.237 3.933 4.170 0.000 0.000 0.245 153 I C 2.825 178.909 176.117 -0.056 0.000 1.097 153 I CA 1.653 62.951 61.300 -0.003 0.000 1.363 153 I CB -0.514 37.397 38.000 -0.149 0.000 1.051 153 I HN 0.348 nan 8.210 nan 0.000 0.413 154 R N 1.024 121.420 120.500 -0.175 0.000 2.066 154 R HA -0.145 4.195 4.340 0.000 0.000 0.232 154 R C 2.408 178.604 176.300 -0.173 0.000 1.131 154 R CA 1.520 57.486 56.100 -0.223 0.000 0.955 154 R CB -0.278 29.752 30.300 -0.450 0.000 0.851 154 R HN 0.330 nan 8.270 nan 0.000 0.432 155 A N 0.069 122.747 122.820 -0.237 0.000 1.902 155 A HA -0.189 4.131 4.320 0.000 0.000 0.217 155 A C 1.933 179.524 177.584 0.010 0.000 1.181 155 A CA 1.221 53.226 52.037 -0.053 0.000 0.623 155 A CB -0.808 18.131 19.000 -0.101 0.000 0.818 155 A HN 0.455 nan 8.150 nan 0.000 0.443 156 Y N -0.333 119.905 120.300 -0.104 0.000 2.181 156 Y HA -0.125 4.426 4.550 0.000 0.000 0.288 156 Y C 2.564 178.458 175.900 -0.011 0.000 1.146 156 Y CA 1.234 59.244 58.100 -0.151 0.000 1.164 156 Y CB -0.641 37.747 38.460 -0.119 0.000 0.982 156 Y HN 0.343 nan 8.280 nan 0.000 0.515 157 R N 0.444 121.038 120.500 0.157 0.000 2.070 157 R HA -0.178 4.162 4.340 0.000 0.000 0.233 157 R C 2.079 178.449 176.300 0.118 0.000 1.137 157 R CA 1.873 58.035 56.100 0.104 0.000 0.945 157 R CB -0.179 30.152 30.300 0.052 0.000 0.845 157 R HN 0.370 nan 8.270 nan 0.000 0.430 158 E N 0.279 120.553 120.200 0.124 0.000 2.097 158 E HA -0.228 4.122 4.350 0.000 0.000 0.196 158 E C 2.071 178.769 176.600 0.164 0.000 1.000 158 E CA 1.584 58.072 56.400 0.147 0.000 0.804 158 E CB -0.105 29.713 29.700 0.197 0.000 0.740 158 E HN 0.347 nan 8.360 nan 0.000 0.454 159 L N 0.182 121.527 121.223 0.203 0.000 2.109 159 L HA -0.127 4.213 4.340 0.000 0.000 0.207 159 L C 2.512 179.547 176.870 0.275 0.000 1.086 159 L CA 0.907 55.907 54.840 0.267 0.000 0.760 159 L CB -0.346 41.928 42.059 0.358 0.000 0.910 159 L HN 0.141 nan 8.230 nan 0.000 0.437 160 A N -0.124 122.866 122.820 0.283 0.000 1.873 160 A HA -0.193 4.127 4.320 0.000 0.000 0.215 160 A C 2.173 179.820 177.584 0.104 0.000 1.186 160 A CA 1.454 53.601 52.037 0.183 0.000 0.616 160 A CB -0.397 18.698 19.000 0.158 0.000 0.823 160 A HN 0.409 nan 8.150 nan 0.000 0.442 161 E N -0.185 120.076 120.200 0.101 0.000 2.077 161 E HA -0.129 4.221 4.350 0.000 0.000 0.193 161 E C 2.267 178.911 176.600 0.075 0.000 0.989 161 E CA 0.920 57.365 56.400 0.075 0.000 0.800 161 E CB -0.306 29.437 29.700 0.071 0.000 0.746 161 E HN 0.608 nan 8.360 nan 0.000 0.452 162 A N 1.395 124.269 122.820 0.090 0.000 1.978 162 A HA -0.165 4.155 4.320 0.000 0.000 0.220 162 A C 1.807 179.430 177.584 0.065 0.000 1.170 162 A CA 1.139 53.224 52.037 0.079 0.000 0.636 162 A CB -0.208 18.850 19.000 0.096 0.000 0.810 162 A HN 0.030 nan 8.150 nan 0.000 0.448 163 R N -1.233 119.305 120.500 0.065 0.000 2.391 163 R HA 0.206 4.546 4.340 0.000 0.000 0.249 163 R C 1.111 177.431 176.300 0.033 0.000 0.957 163 R CA 0.668 56.791 56.100 0.039 0.000 1.093 163 R CB -0.453 29.857 30.300 0.018 0.000 1.156 163 R HN 0.803 nan 8.270 nan 0.000 0.526 164 G N 0.519 109.346 108.800 0.045 0.000 2.157 164 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 164 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 164 G C 0.361 175.297 174.900 0.060 0.000 0.979 164 G CA 0.110 45.240 45.100 0.050 0.000 0.650 164 G HN 0.551 nan 8.290 nan 0.000 0.529 165 A N 0.173 123.021 122.820 0.046 0.000 2.498 165 A HA 0.544 4.864 4.320 0.000 0.000 0.239 165 A C 0.572 178.174 177.584 0.030 0.000 1.068 165 A CA 0.460 52.515 52.037 0.030 0.000 0.766 165 A CB 0.398 19.403 19.000 0.008 0.000 1.003 165 A HN 0.199 nan 8.150 nan 0.000 0.497 166 K N 1.938 122.344 120.400 0.010 0.000 2.235 166 K HA 0.454 4.774 4.320 0.000 0.000 0.266 166 K C -1.174 175.361 176.600 -0.109 0.000 0.980 166 K CA -0.441 55.841 56.287 -0.009 0.000 0.849 166 K CB 1.739 34.291 32.500 0.085 0.000 1.098 166 K HN 0.364 nan 8.250 nan 0.000 0.445 167 V N 4.704 124.576 119.914 -0.069 0.000 2.328 167 V HA 0.213 4.333 4.120 0.000 0.000 0.278 167 V C -0.512 175.529 176.094 -0.090 0.000 1.021 167 V CA -0.954 61.293 62.300 -0.089 0.000 0.838 167 V CB 1.280 33.080 31.823 -0.040 0.000 0.999 167 V HN 0.460 nan 8.190 nan 0.000 0.447 168 L N 7.276 128.410 121.223 -0.148 0.000 2.277 168 L HA 0.603 4.943 4.340 0.000 0.000 0.284 168 L C 0.634 177.434 176.870 -0.116 0.000 1.028 168 L CA 0.310 55.070 54.840 -0.133 0.000 0.835 168 L CB 1.150 43.067 42.059 -0.237 0.000 1.215 168 L HN 0.825 nan 8.230 nan 0.000 0.425 169 T N 0.316 114.836 114.554 -0.057 0.000 2.824 169 T HA 0.296 4.646 4.350 0.000 0.000 0.277 169 T C 0.448 175.120 174.700 -0.047 0.000 0.975 169 T CA -0.254 61.794 62.100 -0.087 0.000 0.966 169 T CB 0.254 69.105 68.868 -0.028 0.000 1.054 169 T HN 0.643 nan 8.240 nan 0.000 0.533 170 H N -0.927 118.061 119.070 -0.138 0.000 2.484 170 H HA -0.126 4.430 4.556 0.000 0.000 0.321 170 H C -0.488 174.723 175.328 -0.196 0.000 1.065 170 H CA 1.051 56.986 56.048 -0.188 0.000 1.118 170 H CB -2.191 27.515 29.762 -0.092 0.000 1.511 170 H HN 0.663 nan 8.280 nan 0.000 0.403 171 T N 0.945 115.391 114.554 -0.181 0.000 2.879 171 T HA 0.407 4.757 4.350 0.000 0.000 0.290 171 T C 0.389 174.947 174.700 -0.237 0.000 0.993 171 T CA -0.777 61.230 62.100 -0.156 0.000 0.975 171 T CB 2.305 71.112 68.868 -0.103 0.000 0.981 171 T HN 0.289 nan 8.240 nan 0.000 0.439 172 R N 2.671 123.040 120.500 -0.217 0.000 2.295 172 R HA 0.572 4.912 4.340 0.000 0.000 0.324 172 R C -0.834 175.354 176.300 -0.187 0.000 0.968 172 R CA -0.500 55.448 56.100 -0.253 0.000 0.837 172 R CB 0.633 30.785 30.300 -0.247 0.000 1.133 172 R HN 0.441 nan 8.270 nan 0.000 0.450 173 V N 5.702 125.498 119.914 -0.197 0.000 2.405 173 V HA 0.050 4.170 4.120 0.000 0.000 0.264 173 V C 0.693 176.624 176.094 -0.272 0.000 1.048 173 V CA 0.149 62.305 62.300 -0.240 0.000 0.966 173 V CB 1.006 32.660 31.823 -0.282 0.000 1.015 173 V HN 0.934 nan 8.190 nan 0.000 0.477 174 E N 2.331 122.385 120.200 -0.243 0.000 2.140 174 E HA 0.056 4.406 4.350 0.000 0.000 0.191 174 E C 0.330 176.793 176.600 -0.228 0.000 0.973 174 E CA 0.502 56.801 56.400 -0.169 0.000 0.829 174 E CB 0.403 30.042 29.700 -0.101 0.000 0.781 174 E HN 0.713 nan 8.360 nan 0.000 0.466 175 D N -1.564 118.600 120.400 -0.393 0.000 2.626 175 D HA 0.363 5.003 4.640 0.000 0.000 0.278 175 D C -1.573 174.344 176.300 -0.638 0.000 1.211 175 D CA -0.603 53.184 54.000 -0.357 0.000 0.903 175 D CB 1.738 42.477 40.800 -0.101 0.000 1.408 175 D HN -0.191 nan 8.370 nan 0.000 0.454 176 F N 0.540 120.502 119.950 0.020 0.000 2.574 176 F HA 0.282 4.809 4.527 0.000 0.000 0.313 176 F C -0.401 175.393 175.800 -0.011 0.000 1.130 176 F CA -0.896 57.108 58.000 0.008 0.000 0.936 176 F CB 1.983 40.991 39.000 0.013 0.000 1.219 176 F HN -0.051 nan 8.300 nan 0.000 0.445 177 D N 3.201 123.680 120.400 0.133 0.000 2.425 177 D HA 0.530 5.170 4.640 0.000 0.000 0.240 177 D C -1.220 175.079 176.300 -0.002 0.000 1.080 177 D CA -0.245 53.787 54.000 0.053 0.000 0.836 177 D CB 0.980 41.797 40.800 0.027 0.000 1.125 177 D HN 0.230 nan 8.370 nan 0.000 0.525 178 I N 2.908 123.413 120.570 -0.107 0.000 2.382 178 I HA 0.326 4.496 4.170 0.000 0.000 0.286 178 I C 0.421 176.390 176.117 -0.247 0.000 1.002 178 I CA -0.595 60.541 61.300 -0.273 0.000 1.135 178 I CB 0.702 38.279 38.000 -0.705 0.000 1.288 178 I HN 0.276 nan 8.210 nan 0.000 0.448 179 S N 7.360 122.977 115.700 -0.138 0.000 2.758 179 S HA 0.539 5.010 4.470 0.000 0.000 0.292 179 S C -1.692 172.874 174.600 -0.057 0.000 1.131 179 S CA -0.947 57.211 58.200 -0.070 0.000 0.997 179 S CB 1.497 64.683 63.200 -0.023 0.000 1.111 179 S HN 0.431 nan 8.310 nan 0.000 0.552 180 P HA 0.081 nan 4.420 nan 0.000 0.245 180 P C 0.338 177.646 177.300 0.015 0.000 1.206 180 P CA 0.427 63.538 63.100 0.017 0.000 0.781 180 P CB 0.062 31.779 31.700 0.028 0.000 0.994 181 D N -1.544 118.863 120.400 0.011 0.000 2.463 181 D HA 0.039 4.679 4.640 0.000 0.000 0.237 181 D C 0.798 177.122 176.300 0.039 0.000 1.013 181 D CA 0.448 54.461 54.000 0.022 0.000 0.910 181 D CB 0.050 40.860 40.800 0.016 0.000 1.080 181 D HN 0.174 nan 8.370 nan 0.000 0.498 182 S N 0.108 115.828 115.700 0.033 0.000 2.697 182 S HA 0.606 5.076 4.470 0.000 0.000 0.289 182 S C -0.668 173.943 174.600 0.018 0.000 1.149 182 S CA -0.477 57.758 58.200 0.059 0.000 0.850 182 S CB 1.904 65.170 63.200 0.109 0.000 1.151 182 S HN 0.302 nan 8.310 nan 0.000 0.491 183 V N -0.925 119.012 119.914 0.037 0.000 2.815 183 V HA 0.921 5.041 4.120 0.000 0.000 0.314 183 V C -0.831 175.304 176.094 0.069 0.000 1.064 183 V CA -0.807 61.510 62.300 0.027 0.000 0.952 183 V CB 1.302 33.140 31.823 0.025 0.000 1.020 183 V HN 1.262 nan 8.190 nan 0.000 0.439 184 K N 3.470 123.918 120.400 0.080 0.000 2.513 184 K HA 0.711 5.031 4.320 0.000 0.000 0.251 184 K C -1.132 175.530 176.600 0.102 0.000 0.939 184 K CA -0.790 55.551 56.287 0.090 0.000 0.793 184 K CB 2.042 34.576 32.500 0.057 0.000 1.241 184 K HN 1.008 nan 8.250 nan 0.000 0.431 185 I N -0.230 120.399 120.570 0.099 0.000 2.498 185 I HA 0.522 4.692 4.170 0.000 0.000 0.301 185 I C -0.865 175.231 176.117 -0.036 0.000 0.984 185 I CA -0.551 60.755 61.300 0.009 0.000 1.204 185 I CB 1.875 39.887 38.000 0.019 0.000 1.362 185 I HN 0.534 nan 8.210 nan 0.000 0.471 186 E N 3.651 123.746 120.200 -0.175 0.000 2.158 186 E HA 0.508 4.858 4.350 0.000 0.000 0.271 186 E C -0.465 176.046 176.600 -0.147 0.000 0.911 186 E CA -0.640 55.681 56.400 -0.131 0.000 0.767 186 E CB 2.083 31.712 29.700 -0.117 0.000 1.120 186 E HN 0.842 nan 8.360 nan 0.000 0.405 187 T N -0.933 113.581 114.554 -0.068 0.000 2.693 187 T HA 0.617 4.967 4.350 0.000 0.000 0.278 187 T C 0.489 175.163 174.700 -0.043 0.000 0.994 187 T CA 0.013 62.080 62.100 -0.056 0.000 1.033 187 T CB 1.318 70.182 68.868 -0.006 0.000 1.342 187 T HN 0.282 nan 8.240 nan 0.000 0.538 188 A N 0.141 122.941 122.820 -0.034 0.000 2.030 188 A HA 0.180 4.500 4.320 0.000 0.000 0.215 188 A C 2.075 179.646 177.584 -0.022 0.000 1.164 188 A CA 0.937 52.956 52.037 -0.031 0.000 0.697 188 A CB -1.155 17.828 19.000 -0.029 0.000 0.827 188 A HN 0.874 nan 8.150 nan 0.000 0.457 189 N N -0.588 118.112 118.700 0.001 0.000 2.084 189 N HA 0.146 4.886 4.740 0.000 0.000 0.190 189 N C 0.852 176.340 175.510 -0.036 0.000 1.030 189 N CA 0.852 53.913 53.050 0.017 0.000 0.849 189 N CB 0.003 38.547 38.487 0.094 0.000 1.012 189 N HN 0.533 nan 8.380 nan 0.000 0.423 190 G N -0.936 107.813 108.800 -0.085 0.000 2.313 190 G HA2 0.175 4.135 3.960 0.000 0.000 0.296 190 G HA3 0.175 4.135 3.960 0.000 0.000 0.296 190 G C -1.584 173.119 174.900 -0.330 0.000 1.356 190 G CA -0.706 44.256 45.100 -0.231 0.000 0.833 190 G HN -0.014 nan 8.290 nan 0.000 0.552 191 S N -0.663 114.822 115.700 -0.359 0.000 2.586 191 S HA 0.758 5.228 4.470 0.000 0.000 0.274 191 S C -1.104 173.177 174.600 -0.531 0.000 1.281 191 S CA -0.203 57.830 58.200 -0.278 0.000 1.035 191 S CB 0.442 63.562 63.200 -0.134 0.000 0.962 191 S HN 0.385 nan 8.310 nan 0.000 0.512 192 Y N 0.408 120.725 120.300 0.029 0.000 2.524 192 Y HA 0.546 5.096 4.550 0.000 0.000 0.344 192 Y C 0.821 176.773 175.900 0.087 0.000 1.012 192 Y CA -0.974 57.179 58.100 0.088 0.000 1.068 192 Y CB 1.743 40.260 38.460 0.095 0.000 1.249 192 Y HN 0.630 nan 8.280 nan 0.000 0.468 193 T N -0.839 113.882 114.554 0.279 0.000 2.926 193 T HA 0.991 5.341 4.350 0.000 0.000 0.289 193 T C -0.653 174.078 174.700 0.052 0.000 1.054 193 T CA -0.795 61.422 62.100 0.194 0.000 1.015 193 T CB 2.063 71.081 68.868 0.249 0.000 1.167 193 T HN 1.051 nan 8.240 nan 0.000 0.526 194 A N 0.044 122.828 122.820 -0.061 0.000 2.566 194 A HA 0.598 4.918 4.320 0.000 0.000 0.290 194 A C 0.061 177.607 177.584 -0.064 0.000 1.071 194 A CA -0.650 51.224 52.037 -0.271 0.000 0.658 194 A CB 0.607 19.554 19.000 -0.088 0.000 1.285 194 A HN 0.716 nan 8.150 nan 0.000 0.427 195 D N 0.308 120.684 120.400 -0.040 0.000 2.183 195 D HA 0.044 4.684 4.640 0.000 0.000 0.203 195 D C -0.011 176.306 176.300 0.028 0.000 0.969 195 D CA 1.355 55.393 54.000 0.063 0.000 0.842 195 D CB 0.264 41.113 40.800 0.083 0.000 0.957 195 D HN 0.347 nan 8.370 nan 0.000 0.484 196 K N 0.238 120.641 120.400 0.004 0.000 2.469 196 K HA 0.444 4.765 4.320 0.000 0.000 0.254 196 K C -1.003 175.594 176.600 -0.005 0.000 0.939 196 K CA -0.873 55.416 56.287 0.002 0.000 0.812 196 K CB 2.956 35.456 32.500 -0.000 0.000 1.301 196 K HN -0.081 nan 8.250 nan 0.000 0.433 197 L N 2.417 123.640 121.223 0.000 0.000 2.365 197 L HA 0.602 4.942 4.340 0.000 0.000 0.273 197 L C -1.270 175.598 176.870 -0.003 0.000 1.000 197 L CA -0.463 54.379 54.840 0.004 0.000 0.819 197 L CB 1.312 43.385 42.059 0.023 0.000 1.284 197 L HN 0.599 nan 8.230 nan 0.000 0.418 198 I N 5.337 125.902 120.570 -0.008 0.000 2.436 198 I HA 0.454 4.624 4.170 0.000 0.000 0.289 198 I C -0.996 175.123 176.117 0.003 0.000 1.010 198 I CA -0.868 60.425 61.300 -0.011 0.000 1.098 198 I CB 2.055 40.037 38.000 -0.030 0.000 1.266 198 I HN 0.280 nan 8.210 nan 0.000 0.434 199 V N 5.069 124.985 119.914 0.004 0.000 2.384 199 V HA 0.396 4.516 4.120 0.000 0.000 0.287 199 V C 0.070 176.193 176.094 0.049 0.000 1.020 199 V CA -0.338 61.975 62.300 0.022 0.000 0.850 199 V CB 1.486 33.285 31.823 -0.040 0.000 0.987 199 V HN 0.874 nan 8.190 nan 0.000 0.436 200 S N 3.545 119.290 115.700 0.075 0.000 2.539 200 S HA 0.377 4.847 4.470 0.000 0.000 0.185 200 S C 0.059 174.741 174.600 0.137 0.000 1.181 200 S CA -0.540 57.719 58.200 0.099 0.000 1.216 200 S CB 0.140 63.370 63.200 0.050 0.000 1.476 200 S HN 0.562 nan 8.310 nan 0.000 0.395 201 M N 1.951 121.657 119.600 0.178 0.000 2.505 201 M HA 0.311 4.791 4.480 0.000 0.000 0.230 201 M C 1.484 178.012 176.300 0.380 0.000 1.153 201 M CA 0.603 56.042 55.300 0.232 0.000 0.997 201 M CB -0.248 32.496 32.600 0.240 0.000 1.606 201 M HN 0.874 nan 8.290 nan 0.000 0.481 202 G N 1.276 110.279 108.800 0.339 0.000 2.550 202 G HA2 -0.381 3.579 3.960 0.000 0.000 0.277 202 G HA3 -0.381 3.579 3.960 0.000 0.000 0.277 202 G C 0.779 175.888 174.900 0.347 0.000 1.190 202 G CA 0.276 45.603 45.100 0.379 0.000 0.971 202 G HN 0.436 nan 8.290 nan 0.000 0.559 203 A N -1.172 121.831 122.820 0.306 0.000 2.009 203 A HA -0.127 4.193 4.320 0.000 0.000 0.222 203 A C 2.118 179.717 177.584 0.025 0.000 1.175 203 A CA 2.556 54.610 52.037 0.028 0.000 0.651 203 A CB -0.608 18.194 19.000 -0.330 0.000 0.815 203 A HN 0.825 nan 8.150 nan 0.000 0.459 204 W N -0.520 120.857 121.300 0.128 0.000 3.139 204 W HA 0.026 4.686 4.660 0.000 0.000 0.260 204 W C 1.539 178.119 176.519 0.103 0.000 1.312 204 W CA 0.298 57.709 57.345 0.110 0.000 1.606 204 W CB -0.618 28.910 29.460 0.113 0.000 1.118 204 W HN 0.573 nan 8.180 nan 0.000 0.675 205 N N 0.841 119.726 118.700 0.309 0.000 2.137 205 N HA -0.205 4.535 4.740 0.000 0.000 0.190 205 N C 1.917 177.509 175.510 0.135 0.000 1.017 205 N CA 2.181 55.347 53.050 0.193 0.000 0.859 205 N CB -0.286 38.289 38.487 0.146 0.000 1.002 205 N HN -0.076 nan 8.380 nan 0.000 0.428 206 S N -0.057 115.709 115.700 0.109 0.000 2.555 206 S HA 0.028 4.498 4.470 0.000 0.000 0.230 206 S C 1.327 175.964 174.600 0.062 0.000 0.978 206 S CA 0.648 58.883 58.200 0.057 0.000 0.934 206 S CB 0.129 63.336 63.200 0.013 0.000 0.766 206 S HN 0.261 nan 8.310 nan 0.000 0.533 207 K N -0.369 120.099 120.400 0.113 0.000 2.387 207 K HA 0.335 4.655 4.320 0.000 0.000 0.197 207 K C 0.736 177.426 176.600 0.150 0.000 1.127 207 K CA -0.006 56.355 56.287 0.123 0.000 0.950 207 K CB 0.221 32.817 32.500 0.160 0.000 1.017 207 K HN 0.236 nan 8.250 nan 0.000 0.519 208 L N 0.805 122.141 121.223 0.189 0.000 2.701 208 L HA 0.195 4.535 4.340 0.000 0.000 0.238 208 L C 1.666 178.656 176.870 0.200 0.000 1.106 208 L CA 0.730 55.707 54.840 0.230 0.000 0.898 208 L CB -0.454 41.790 42.059 0.309 0.000 1.188 208 L HN 0.096 nan 8.230 nan 0.000 0.508 209 L N 0.130 121.422 121.223 0.114 0.000 2.275 209 L HA -0.148 4.192 4.340 0.000 0.000 0.215 209 L C 2.631 179.535 176.870 0.056 0.000 1.119 209 L CA 1.068 55.931 54.840 0.040 0.000 0.790 209 L CB -0.633 41.425 42.059 -0.000 0.000 0.919 209 L HN 0.350 nan 8.230 nan 0.000 0.443 210 S N 0.081 115.830 115.700 0.081 0.000 2.372 210 S HA -0.235 4.235 4.470 0.000 0.000 0.227 210 S C 1.901 176.574 174.600 0.121 0.000 1.044 210 S CA 1.055 59.308 58.200 0.088 0.000 1.050 210 S CB -0.377 62.875 63.200 0.086 0.000 0.901 210 S HN 0.327 nan 8.310 nan 0.000 0.447 211 K N 1.233 121.738 120.400 0.175 0.000 2.360 211 K HA 0.153 4.473 4.320 0.000 0.000 0.201 211 K C 1.383 178.128 176.600 0.243 0.000 1.046 211 K CA 0.623 57.063 56.287 0.256 0.000 0.945 211 K CB -0.550 32.208 32.500 0.431 0.000 0.750 211 K HN 0.494 nan 8.250 nan 0.000 0.464 212 L N 0.587 121.891 121.223 0.134 0.000 2.872 212 L HA 0.156 4.496 4.340 0.000 0.000 0.245 212 L C 0.180 177.209 176.870 0.265 0.000 1.211 212 L CA -0.126 54.802 54.840 0.147 0.000 1.013 212 L CB -0.338 41.749 42.059 0.047 0.000 1.326 212 L HN 0.277 nan 8.230 nan 0.000 0.525 213 N N 0.837 119.638 118.700 0.168 0.000 2.747 213 N HA -0.180 4.560 4.740 0.000 0.000 0.249 213 N C -0.444 175.122 175.510 0.093 0.000 1.107 213 N CA 0.284 53.416 53.050 0.137 0.000 0.707 213 N CB -0.555 38.025 38.487 0.156 0.000 1.054 213 N HN 0.289 nan 8.380 nan 0.000 0.555 214 L N 0.517 121.768 121.223 0.048 0.000 2.317 214 L HA 0.402 4.742 4.340 0.000 0.000 0.281 214 L C -0.083 176.784 176.870 -0.005 0.000 1.024 214 L CA -0.645 54.178 54.840 -0.027 0.000 0.810 214 L CB 1.710 43.703 42.059 -0.111 0.000 1.240 214 L HN -0.032 nan 8.230 nan 0.000 0.427 215 D N 4.224 124.617 120.400 -0.013 0.000 2.446 215 D HA 0.512 5.152 4.640 0.000 0.000 0.251 215 D C -1.005 175.289 176.300 -0.009 0.000 1.137 215 D CA -0.069 53.930 54.000 -0.001 0.000 0.890 215 D CB 0.714 41.518 40.800 0.006 0.000 1.071 215 D HN 0.283 nan 8.370 nan 0.000 0.528 216 I N 4.457 125.023 120.570 -0.006 0.000 2.497 216 I HA 0.288 4.458 4.170 0.000 0.000 0.284 216 I C -2.232 173.889 176.117 0.007 0.000 1.060 216 I CA -2.076 59.220 61.300 -0.007 0.000 1.071 216 I CB 2.321 40.308 38.000 -0.023 0.000 1.216 216 I HN 0.155 nan 8.210 nan 0.000 0.442 217 P HA 0.331 nan 4.420 nan 0.000 0.271 217 P C -1.116 176.202 177.300 0.030 0.000 1.226 217 P CA 0.020 63.131 63.100 0.019 0.000 0.765 217 P CB 0.466 32.178 31.700 0.021 0.000 0.835 218 L N 2.752 123.993 121.223 0.031 0.000 2.528 218 L HA 0.329 4.669 4.340 0.000 0.000 0.267 218 L C -0.455 176.438 176.870 0.038 0.000 0.961 218 L CA -0.730 54.139 54.840 0.048 0.000 0.866 218 L CB 2.415 44.501 42.059 0.044 0.000 1.248 218 L HN 0.212 nan 8.230 nan 0.000 0.404 219 Q N 5.777 125.620 119.800 0.071 0.000 2.347 219 Q HA 0.499 4.839 4.340 0.000 0.000 0.262 219 Q C -2.613 173.392 176.000 0.008 0.000 0.980 219 Q CA -1.875 53.920 55.803 -0.013 0.000 0.867 219 Q CB 1.876 30.593 28.738 -0.035 0.000 1.242 219 Q HN 0.130 nan 8.270 nan 0.000 0.453 220 P HA 0.179 nan 4.420 nan 0.000 0.279 220 P C -1.351 175.820 177.300 -0.215 0.000 1.239 220 P CA 0.053 63.121 63.100 -0.054 0.000 0.789 220 P CB 0.471 32.090 31.700 -0.135 0.000 0.933 221 Y N 0.233 120.477 120.300 -0.093 0.000 2.499 221 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 221 Y C 0.976 176.748 175.900 -0.214 0.000 0.987 221 Y CA -0.987 57.005 58.100 -0.181 0.000 1.044 221 Y CB 2.336 40.653 38.460 -0.237 0.000 1.245 221 Y HN 0.202 nan 8.280 nan 0.000 0.461 222 R N 3.078 123.525 120.500 -0.087 0.000 2.202 222 R HA 0.310 4.650 4.340 0.000 0.000 0.334 222 R C -1.310 174.891 176.300 -0.165 0.000 1.036 222 R CA -0.404 55.643 56.100 -0.088 0.000 0.878 222 R CB 0.511 30.797 30.300 -0.024 0.000 1.067 222 R HN 0.599 nan 8.270 nan 0.000 0.457 223 Q N 4.553 124.237 119.800 -0.194 0.000 2.327 223 Q HA 0.228 4.569 4.340 0.000 0.000 0.270 223 Q C -0.360 175.622 176.000 -0.029 0.000 1.022 223 Q CA -0.703 54.943 55.803 -0.261 0.000 0.773 223 Q CB 2.062 30.383 28.738 -0.696 0.000 1.251 223 Q HN 0.625 nan 8.270 nan 0.000 0.457 224 V N -0.130 119.836 119.914 0.086 0.000 2.837 224 V HA 0.783 4.903 4.120 0.000 0.000 0.310 224 V C -0.059 176.199 176.094 0.273 0.000 1.059 224 V CA -0.696 61.755 62.300 0.253 0.000 1.004 224 V CB 1.870 33.919 31.823 0.376 0.000 1.045 224 V HN 0.379 nan 8.190 nan 0.000 0.465 225 V N 2.615 122.688 119.914 0.264 0.000 2.588 225 V HA 0.807 4.927 4.120 0.000 0.000 0.304 225 V C 0.682 176.790 176.094 0.025 0.000 1.042 225 V CA 0.189 62.566 62.300 0.128 0.000 0.877 225 V CB 1.527 33.354 31.823 0.006 0.000 0.996 225 V HN 1.322 nan 8.190 nan 0.000 0.425 226 G N 2.921 111.733 108.800 0.019 0.000 2.388 226 G HA2 0.698 4.658 3.960 0.000 0.000 0.330 226 G HA3 0.698 4.658 3.960 0.000 0.000 0.330 226 G C -1.175 173.464 174.900 -0.435 0.000 1.142 226 G CA -0.419 44.498 45.100 -0.304 0.000 0.908 226 G HN 0.456 nan 8.290 nan 0.000 0.473 227 F N 0.754 120.294 119.950 -0.684 0.000 2.427 227 F HA 0.541 5.068 4.527 0.000 0.000 0.346 227 F C -0.449 174.996 175.800 -0.591 0.000 1.120 227 F CA -0.648 57.109 58.000 -0.403 0.000 1.033 227 F CB 1.907 40.749 39.000 -0.262 0.000 1.126 227 F HN 0.204 nan 8.300 nan 0.000 0.462 228 F N 1.137 121.147 119.950 0.099 0.000 2.507 228 F HA 0.316 4.843 4.527 0.000 0.000 0.325 228 F C 0.182 175.990 175.800 0.012 0.000 1.116 228 F CA -1.218 56.805 58.000 0.039 0.000 0.930 228 F CB 1.534 40.529 39.000 -0.008 0.000 1.146 228 F HN 0.338 nan 8.300 nan 0.000 0.447 229 E N 1.901 122.204 120.200 0.171 0.000 2.465 229 E HA 0.296 4.646 4.350 0.000 0.000 0.260 229 E C -0.986 175.654 176.600 0.066 0.000 0.980 229 E CA 0.457 56.916 56.400 0.099 0.000 0.927 229 E CB 0.456 30.201 29.700 0.074 0.000 0.934 229 E HN 0.566 nan 8.360 nan 0.000 0.459 230 S N 3.188 118.910 115.700 0.037 0.000 2.627 230 S HA 0.217 4.687 4.470 0.000 0.000 0.283 230 S C -1.300 173.338 174.600 0.064 0.000 1.127 230 S CA -0.970 57.224 58.200 -0.011 0.000 0.863 230 S CB 1.219 64.392 63.200 -0.045 0.000 1.121 230 S HN 0.606 nan 8.310 nan 0.000 0.479 231 D N 1.698 122.182 120.400 0.141 0.000 2.416 231 D HA 0.119 4.759 4.640 0.000 0.000 0.240 231 D C 0.971 177.367 176.300 0.160 0.000 1.250 231 D CA -0.017 54.082 54.000 0.165 0.000 0.967 231 D CB 0.327 41.242 40.800 0.191 0.000 1.059 231 D HN 0.335 nan 8.370 nan 0.000 0.512 232 E N 1.364 121.620 120.200 0.093 0.000 2.233 232 E HA -0.195 4.155 4.350 0.000 0.000 0.199 232 E C 1.732 178.354 176.600 0.036 0.000 1.004 232 E CA 0.917 57.358 56.400 0.068 0.000 0.819 232 E CB -0.160 29.574 29.700 0.057 0.000 0.738 232 E HN 0.587 nan 8.360 nan 0.000 0.478 233 S N -0.428 115.283 115.700 0.018 0.000 2.515 233 S HA -0.008 4.462 4.470 0.000 0.000 0.231 233 S C 1.585 176.149 174.600 -0.060 0.000 0.987 233 S CA 0.707 58.902 58.200 -0.008 0.000 0.936 233 S CB 0.177 63.373 63.200 -0.007 0.000 0.766 233 S HN 0.151 nan 8.310 nan 0.000 0.528 234 K N -0.838 119.472 120.400 -0.150 0.000 2.424 234 K HA 0.297 4.617 4.320 0.000 0.000 0.200 234 K C 0.652 176.926 176.600 -0.543 0.000 1.279 234 K CA 0.271 56.329 56.287 -0.381 0.000 0.918 234 K CB 0.082 32.159 32.500 -0.704 0.000 1.287 234 K HN 0.353 nan 8.250 nan 0.000 0.502 235 Y N 1.044 121.178 120.300 -0.277 0.000 2.457 235 Y HA 0.245 4.795 4.550 0.000 0.000 0.263 235 Y C 0.791 176.604 175.900 -0.145 0.000 1.164 235 Y CA -0.377 57.403 58.100 -0.534 0.000 1.274 235 Y CB 0.652 38.746 38.460 -0.609 0.000 1.097 235 Y HN -0.137 nan 8.280 nan 0.000 0.523 236 S N 1.172 116.906 115.700 0.058 0.000 2.533 236 S HA -0.060 4.410 4.470 0.000 0.000 0.282 236 S C 1.465 176.130 174.600 0.108 0.000 1.304 236 S CA -0.292 57.953 58.200 0.074 0.000 1.063 236 S CB 0.339 63.585 63.200 0.077 0.000 0.881 236 S HN 0.571 nan 8.310 nan 0.000 0.493 237 N N 3.874 122.588 118.700 0.022 0.000 2.182 237 N HA -0.187 4.554 4.740 0.000 0.000 0.192 237 N C 0.861 176.468 175.510 0.161 0.000 1.007 237 N CA 2.343 55.446 53.050 0.089 0.000 0.873 237 N CB -0.174 38.384 38.487 0.117 0.000 0.998 237 N HN 0.663 nan 8.380 nan 0.000 0.436 238 D N -0.552 119.933 120.400 0.141 0.000 2.264 238 D HA -0.101 4.539 4.640 0.000 0.000 0.208 238 D C 1.105 177.476 176.300 0.118 0.000 0.966 238 D CA 0.603 54.681 54.000 0.129 0.000 0.864 238 D CB -0.062 40.802 40.800 0.107 0.000 0.933 238 D HN 0.385 nan 8.370 nan 0.000 0.499 239 I N 0.484 121.128 120.570 0.125 0.000 3.941 239 I HA 0.009 4.179 4.170 0.000 0.000 0.335 239 I C -0.549 175.670 176.117 0.170 0.000 1.402 239 I CA 0.098 61.467 61.300 0.115 0.000 1.112 239 I CB -0.064 37.984 38.000 0.080 0.000 1.043 239 I HN -0.240 nan 8.210 nan 0.000 0.395 240 D N -0.175 120.352 120.400 0.212 0.000 3.051 240 D HA -0.273 4.367 4.640 0.000 0.000 0.218 240 D C 0.068 176.599 176.300 0.385 0.000 1.129 240 D CA 0.540 54.700 54.000 0.267 0.000 0.868 240 D CB -1.749 39.179 40.800 0.214 0.000 1.100 240 D HN 0.289 nan 8.370 nan 0.000 0.429 241 F N 1.467 121.538 119.950 0.202 0.000 2.495 241 F HA 0.331 4.858 4.527 0.000 0.000 0.365 241 F C -1.663 174.193 175.800 0.094 0.000 1.090 241 F CA -1.086 57.005 58.000 0.152 0.000 1.235 241 F CB 0.847 39.896 39.000 0.083 0.000 1.119 241 F HN -0.164 nan 8.300 nan 0.000 0.562 242 P HA 0.256 nan 4.420 nan 0.000 0.278 242 P C -0.519 176.768 177.300 -0.021 0.000 1.266 242 P CA -0.402 62.603 63.100 -0.158 0.000 0.807 242 P CB 0.861 32.361 31.700 -0.333 0.000 1.094 243 G N -0.165 108.655 108.800 0.034 0.000 2.572 243 G HA2 0.517 4.477 3.960 0.000 0.000 0.261 243 G HA3 0.517 4.477 3.960 0.000 0.000 0.261 243 G C -0.943 173.904 174.900 -0.087 0.000 1.197 243 G CA -0.393 44.654 45.100 -0.087 0.000 0.870 243 G HN 0.512 nan 8.290 nan 0.000 0.548 244 F N -1.467 118.291 119.950 -0.321 0.000 2.613 244 F HA 0.758 5.285 4.527 0.000 0.000 0.310 244 F C -0.601 175.032 175.800 -0.278 0.000 1.085 244 F CA -1.971 55.849 58.000 -0.300 0.000 0.945 244 F CB 2.304 41.110 39.000 -0.324 0.000 1.298 244 F HN 0.563 nan 8.300 nan 0.000 0.455 245 M N 4.886 124.429 119.600 -0.096 0.000 2.213 245 M HA 0.777 5.257 4.480 0.000 0.000 0.286 245 M C -2.074 174.245 176.300 0.033 0.000 1.008 245 M CA -0.576 54.673 55.300 -0.086 0.000 0.937 245 M CB 1.965 34.523 32.600 -0.070 0.000 1.600 245 M HN 1.027 nan 8.290 nan 0.000 0.450 246 V N 1.272 121.141 119.914 -0.074 0.000 3.049 246 V HA 0.732 4.852 4.120 0.000 0.000 0.309 246 V C -1.580 174.522 176.094 0.012 0.000 1.148 246 V CA -0.565 61.640 62.300 -0.158 0.000 0.990 246 V CB 2.024 33.371 31.823 -0.792 0.000 1.039 246 V HN 0.985 nan 8.190 nan 0.000 0.430 247 E N 2.457 122.739 120.200 0.137 0.000 2.185 247 E HA 0.689 5.040 4.350 0.000 0.000 0.261 247 E C -0.786 175.949 176.600 0.225 0.000 0.879 247 E CA -0.709 55.795 56.400 0.173 0.000 0.756 247 E CB 2.035 31.828 29.700 0.156 0.000 1.152 247 E HN 1.175 nan 8.360 nan 0.000 0.416 248 V N 1.619 121.712 119.914 0.299 0.000 3.103 248 V HA 0.563 4.683 4.120 0.000 0.000 0.318 248 V C -2.049 174.235 176.094 0.316 0.000 1.114 248 V CA -1.961 60.544 62.300 0.342 0.000 1.020 248 V CB 1.073 33.066 31.823 0.284 0.000 1.085 248 V HN 0.547 nan 8.190 nan 0.000 0.446 249 P HA -0.199 nan 4.420 nan 0.000 0.217 249 P C 1.404 178.847 177.300 0.238 0.000 1.162 249 P CA 2.202 65.448 63.100 0.243 0.000 0.901 249 P CB -0.136 31.704 31.700 0.234 0.000 0.793 250 N N -1.151 117.727 118.700 0.297 0.000 2.585 250 N HA -0.034 4.706 4.740 0.000 0.000 0.188 250 N C 0.932 176.681 175.510 0.398 0.000 1.102 250 N CA 0.793 54.032 53.050 0.316 0.000 0.920 250 N CB 0.015 38.700 38.487 0.331 0.000 0.963 250 N HN 0.148 nan 8.380 nan 0.000 0.447 251 G N 0.374 109.392 108.800 0.363 0.000 2.337 251 G HA2 -0.119 3.841 3.960 0.000 0.000 0.197 251 G HA3 -0.119 3.841 3.960 0.000 0.000 0.197 251 G C -1.061 174.009 174.900 0.283 0.000 1.238 251 G CA -0.731 44.531 45.100 0.269 0.000 1.119 251 G HN 0.087 nan 8.290 nan 0.000 0.514 252 I N 1.032 121.663 120.570 0.102 0.000 2.378 252 I HA 0.599 4.770 4.170 0.000 0.000 0.291 252 I C -0.707 175.387 176.117 -0.039 0.000 0.992 252 I CA -0.642 60.670 61.300 0.020 0.000 1.154 252 I CB 1.462 39.371 38.000 -0.152 0.000 1.315 252 I HN 0.477 nan 8.210 nan 0.000 0.448 253 Y N 5.340 125.590 120.300 -0.084 0.000 2.499 253 Y HA 0.540 5.090 4.550 0.000 0.000 0.347 253 Y C -0.527 175.179 175.900 -0.322 0.000 0.987 253 Y CA -0.940 57.013 58.100 -0.246 0.000 1.044 253 Y CB 1.952 40.021 38.460 -0.651 0.000 1.245 253 Y HN 0.456 nan 8.280 nan 0.000 0.461 254 Y N -0.575 119.578 120.300 -0.245 0.000 2.562 254 Y HA 1.031 5.581 4.550 0.000 0.000 0.343 254 Y C -0.238 175.116 175.900 -0.911 0.000 1.025 254 Y CA -1.502 56.246 58.100 -0.587 0.000 1.082 254 Y CB 1.894 40.064 38.460 -0.483 0.000 1.264 254 Y HN 0.720 nan 8.280 nan 0.000 0.478 255 G N 0.709 108.530 108.800 -1.632 0.000 2.495 255 G HA2 0.578 4.538 3.960 0.000 0.000 0.294 255 G HA3 0.578 4.538 3.960 0.000 0.000 0.294 255 G C -2.424 171.510 174.900 -1.611 0.000 1.397 255 G CA -1.168 43.012 45.100 -1.532 0.000 0.790 255 G HN 0.571 nan 8.290 nan 0.000 0.486 256 F N 0.409 120.214 119.950 -0.241 0.000 2.588 256 F HA 0.638 5.165 4.527 0.000 0.000 0.310 256 F C -2.020 173.838 175.800 0.095 0.000 1.082 256 F CA -1.801 56.173 58.000 -0.043 0.000 0.929 256 F CB 2.782 41.781 39.000 -0.003 0.000 1.254 256 F HN 0.278 nan 8.300 nan 0.000 0.455 257 P HA 0.030 nan 4.420 nan 0.000 0.274 257 P C -0.447 176.690 177.300 -0.272 0.000 1.260 257 P CA -0.322 62.841 63.100 0.105 0.000 0.793 257 P CB 0.930 32.661 31.700 0.050 0.000 1.048 258 S N -0.011 115.610 115.700 -0.132 0.000 2.505 258 S HA 0.332 4.802 4.470 0.000 0.000 0.276 258 S C -0.827 173.664 174.600 -0.181 0.000 1.274 258 S CA -0.404 57.748 58.200 -0.080 0.000 1.053 258 S CB -1.209 62.013 63.200 0.036 0.000 0.919 258 S HN 0.177 nan 8.310 nan 0.000 0.490 259 F N 2.692 122.745 119.950 0.172 0.000 2.427 259 F HA 0.496 5.023 4.527 0.000 0.000 0.346 259 F C 1.432 177.293 175.800 0.101 0.000 1.120 259 F CA -0.258 57.831 58.000 0.148 0.000 1.033 259 F CB 1.483 40.588 39.000 0.175 0.000 1.126 259 F HN 0.814 nan 8.300 nan 0.000 0.462 260 G N 2.144 111.100 108.800 0.261 0.000 2.356 260 G HA2 -0.044 3.916 3.960 0.000 0.000 0.296 260 G HA3 -0.044 3.916 3.960 0.000 0.000 0.296 260 G C 1.049 176.022 174.900 0.121 0.000 1.022 260 G CA 0.493 45.685 45.100 0.153 0.000 0.961 260 G HN 1.738 nan 8.290 nan 0.000 0.510 261 G N -2.518 106.352 108.800 0.116 0.000 2.233 261 G HA2 -0.306 3.654 3.960 0.000 0.000 0.270 261 G HA3 -0.306 3.654 3.960 0.000 0.000 0.270 261 G C 1.334 176.290 174.900 0.092 0.000 1.011 261 G CA 0.892 46.046 45.100 0.090 0.000 0.762 261 G HN 1.396 nan 8.290 nan 0.000 0.511 262 C N 0.176 119.550 119.300 0.124 0.000 2.618 262 C HA 0.586 5.046 4.460 0.000 0.000 0.264 262 C C 1.795 176.872 174.990 0.146 0.000 1.334 262 C CA 0.806 59.897 59.018 0.122 0.000 1.731 262 C CB -1.362 26.461 27.740 0.138 0.000 1.852 262 C HN 2.021 nan 8.230 nan 0.000 0.566 263 G N 0.286 109.170 108.800 0.140 0.000 2.617 263 G HA2 -0.003 3.957 3.960 0.000 0.000 0.686 263 G HA3 -0.003 3.957 3.960 0.000 0.000 0.686 263 G C -0.997 173.991 174.900 0.146 0.000 1.214 263 G CA -0.613 44.572 45.100 0.142 0.000 0.796 263 G HN 0.358 nan 8.290 nan 0.000 0.654 264 L N 0.920 122.215 121.223 0.119 0.000 2.290 264 L HA 0.769 5.109 4.340 0.000 0.000 0.284 264 L C 0.867 177.825 176.870 0.145 0.000 1.078 264 L CA -0.873 54.040 54.840 0.122 0.000 0.815 264 L CB 0.402 42.489 42.059 0.047 0.000 1.162 264 L HN 0.659 nan 8.230 nan 0.000 0.435 265 R N 4.640 125.184 120.500 0.073 0.000 2.457 265 R HA 0.709 5.050 4.340 0.000 0.000 0.284 265 R C -1.242 175.118 176.300 0.100 0.000 1.024 265 R CA -0.652 55.385 56.100 -0.106 0.000 1.025 265 R CB 1.560 31.644 30.300 -0.361 0.000 1.063 265 R HN 0.541 nan 8.270 nan 0.000 0.493 266 L N -0.029 121.231 121.223 0.062 0.000 2.466 266 L HA 0.739 5.079 4.340 0.000 0.000 0.258 266 L C -1.059 175.736 176.870 -0.126 0.000 0.973 266 L CA -0.132 54.692 54.840 -0.026 0.000 0.826 266 L CB 2.571 44.709 42.059 0.132 0.000 1.372 266 L HN 0.735 nan 8.230 nan 0.000 0.409 267 G N 1.226 109.691 108.800 -0.558 0.000 2.660 267 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 267 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 267 G C -2.456 172.170 174.900 -0.457 0.000 1.369 267 G CA -0.442 44.330 45.100 -0.545 0.000 0.912 267 G HN 0.468 nan 8.290 nan 0.000 0.479 268 Y N 0.888 121.027 120.300 -0.270 0.000 2.353 268 Y HA 0.440 4.990 4.550 0.000 0.000 0.340 268 Y C 0.973 176.803 175.900 -0.116 0.000 0.972 268 Y CA -1.123 56.724 58.100 -0.422 0.000 1.157 268 Y CB 1.436 39.733 38.460 -0.272 0.000 1.157 268 Y HN 0.763 nan 8.280 nan 0.000 0.495 269 H N 1.955 120.871 119.070 -0.257 0.000 2.399 269 H HA 0.017 4.573 4.556 0.000 0.000 0.300 269 H C 1.545 176.702 175.328 -0.285 0.000 1.048 269 H CA 2.094 58.127 56.048 -0.026 0.000 1.370 269 H CB 0.397 30.200 29.762 0.068 0.000 1.428 269 H HN 0.646 nan 8.280 nan 0.000 0.534 270 T N -1.382 112.787 114.554 -0.642 0.000 3.035 270 T HA -0.013 4.337 4.350 0.000 0.000 0.268 270 T C 0.311 174.705 174.700 -0.510 0.000 1.109 270 T CA 0.486 62.248 62.100 -0.562 0.000 1.119 270 T CB -0.258 68.407 68.868 -0.338 0.000 0.900 270 T HN 0.244 nan 8.240 nan 0.000 0.503 271 F N 0.578 120.012 119.950 -0.860 0.000 2.588 271 F HA 0.702 5.229 4.527 0.000 0.000 0.310 271 F C -0.285 175.321 175.800 -0.322 0.000 1.082 271 F CA -0.622 57.087 58.000 -0.485 0.000 0.929 271 F CB 1.689 40.516 39.000 -0.287 0.000 1.254 271 F HN 0.159 nan 8.300 nan 0.000 0.455 272 G N 3.006 110.963 108.800 -1.405 0.000 2.559 272 G HA2 0.437 4.397 3.960 0.000 0.000 0.291 272 G HA3 0.437 4.397 3.960 0.000 0.000 0.291 272 G C -2.211 172.128 174.900 -0.936 0.000 1.424 272 G CA -1.014 43.285 45.100 -1.335 0.000 0.786 272 G HN 0.609 nan 8.290 nan 0.000 0.485 273 Q N 0.943 120.414 119.800 -0.548 0.000 2.293 273 Q HA 0.327 4.667 4.340 0.000 0.000 0.263 273 Q C 0.080 175.916 176.000 -0.274 0.000 1.002 273 Q CA 0.077 55.699 55.803 -0.302 0.000 0.910 273 Q CB 1.083 29.706 28.738 -0.192 0.000 1.185 273 Q HN 0.377 nan 8.270 nan 0.000 0.401 274 K N 3.114 123.312 120.400 -0.337 0.000 2.430 274 K HA 0.099 4.419 4.320 0.000 0.000 0.280 274 K C -0.226 176.196 176.600 -0.297 0.000 1.063 274 K CA 0.199 56.191 56.287 -0.491 0.000 1.071 274 K CB -0.220 32.033 32.500 -0.411 0.000 0.899 274 K HN 0.505 nan 8.250 nan 0.000 0.473 275 I N -1.551 118.849 120.570 -0.284 0.000 3.322 275 I HA 0.400 4.570 4.170 0.000 0.000 0.313 275 I C -0.666 175.348 176.117 -0.170 0.000 1.129 275 I CA -0.965 60.230 61.300 -0.175 0.000 0.963 275 I CB 1.404 39.333 38.000 -0.120 0.000 1.273 275 I HN 0.284 nan 8.210 nan 0.000 0.473 276 D N 2.345 122.667 120.400 -0.130 0.000 2.256 276 D HA 0.379 5.019 4.640 0.000 0.000 0.240 276 D C -1.978 174.212 176.300 -0.183 0.000 1.062 276 D CA -1.986 51.930 54.000 -0.140 0.000 0.832 276 D CB 2.567 43.319 40.800 -0.080 0.000 1.135 276 D HN 0.393 nan 8.370 nan 0.000 0.484 277 P HA -0.087 nan 4.420 nan 0.000 0.222 277 P C 0.415 177.560 177.300 -0.259 0.000 1.147 277 P CA 0.822 63.578 63.100 -0.574 0.000 0.790 277 P CB 0.602 31.492 31.700 -1.349 0.000 0.780 278 D N -0.867 119.498 120.400 -0.059 0.000 2.348 278 D HA -0.013 4.627 4.640 0.000 0.000 0.211 278 D C 1.640 177.993 176.300 0.089 0.000 0.998 278 D CA 1.328 55.418 54.000 0.150 0.000 0.873 278 D CB 0.027 40.949 40.800 0.203 0.000 0.925 278 D HN 0.341 nan 8.370 nan 0.000 0.524 279 T N -2.106 112.463 114.554 0.024 0.000 2.975 279 T HA 0.171 4.521 4.350 0.000 0.000 0.257 279 T C 1.093 175.805 174.700 0.019 0.000 1.003 279 T CA -0.429 61.687 62.100 0.027 0.000 0.932 279 T CB 0.342 69.222 68.868 0.020 0.000 1.087 279 T HN 0.030 nan 8.240 nan 0.000 0.512 280 I N 3.072 123.639 120.570 -0.004 0.000 3.163 280 I HA -0.132 4.039 4.170 0.000 0.000 0.332 280 I C 0.252 176.386 176.117 0.028 0.000 1.205 280 I CA 0.550 61.852 61.300 0.004 0.000 1.473 280 I CB 0.266 38.250 38.000 -0.027 0.000 1.300 280 I HN 0.365 nan 8.210 nan 0.000 0.532 281 N N 6.941 125.670 118.700 0.048 0.000 2.415 281 N HA 0.119 4.859 4.740 0.000 0.000 0.250 281 N C 0.537 176.045 175.510 -0.004 0.000 1.127 281 N CA -0.486 52.571 53.050 0.013 0.000 0.945 281 N CB 0.416 38.893 38.487 -0.017 0.000 1.196 281 N HN 0.548 nan 8.380 nan 0.000 0.499 282 R N 1.706 122.209 120.500 0.005 0.000 2.328 282 R HA -0.023 4.317 4.340 0.000 0.000 0.200 282 R C -0.061 176.255 176.300 0.027 0.000 0.983 282 R CA 0.306 56.422 56.100 0.025 0.000 1.062 282 R CB 0.023 30.334 30.300 0.017 0.000 0.956 282 R HN 0.647 nan 8.270 nan 0.000 0.479 283 E N 1.226 121.415 120.200 -0.019 0.000 2.194 283 E HA 0.009 4.359 4.350 0.000 0.000 0.284 283 E C -1.100 175.500 176.600 -0.000 0.000 1.035 283 E CA -0.470 55.925 56.400 -0.008 0.000 0.836 283 E CB 0.533 30.206 29.700 -0.046 0.000 1.070 283 E HN -0.063 nan 8.360 nan 0.000 0.401 284 F N 4.145 124.065 119.950 -0.051 0.000 2.504 284 F HA 0.317 4.845 4.527 0.000 0.000 0.369 284 F C 1.232 177.001 175.800 -0.051 0.000 1.082 284 F CA 1.478 59.459 58.000 -0.032 0.000 1.216 284 F CB 0.635 39.639 39.000 0.006 0.000 1.108 284 F HN 0.722 nan 8.300 nan 0.000 0.554 285 G N 3.479 111.909 108.800 -0.617 0.000 2.194 285 G HA2 -0.318 3.642 3.960 0.000 0.000 0.236 285 G HA3 -0.318 3.642 3.960 0.000 0.000 0.236 285 G C 0.905 175.643 174.900 -0.269 0.000 0.987 285 G CA 0.468 45.319 45.100 -0.414 0.000 0.635 285 G HN 1.484 nan 8.290 nan 0.000 0.520 286 V N -2.388 117.316 119.914 -0.350 0.000 2.527 286 V HA 0.038 4.158 4.120 0.000 0.000 0.255 286 V C 1.235 177.082 176.094 -0.412 0.000 1.081 286 V CA 1.678 63.722 62.300 -0.426 0.000 1.092 286 V CB -0.951 30.502 31.823 -0.618 0.000 0.673 286 V HN 0.643 nan 8.190 nan 0.000 0.470 287 Y N 0.242 120.498 120.300 -0.073 0.000 2.429 287 Y HA 0.615 5.165 4.550 0.000 0.000 0.342 287 Y C -1.580 174.284 175.900 -0.060 0.000 1.004 287 Y CA -3.175 54.900 58.100 -0.041 0.000 1.075 287 Y CB 1.065 39.522 38.460 -0.005 0.000 1.214 287 Y HN -0.115 nan 8.280 nan 0.000 0.455 288 P HA -0.036 nan 4.420 nan 0.000 0.229 288 P C 0.253 177.592 177.300 0.064 0.000 1.160 288 P CA 1.020 64.157 63.100 0.061 0.000 0.777 288 P CB 0.505 32.237 31.700 0.054 0.000 0.814 289 E N 0.453 120.721 120.200 0.113 0.000 2.110 289 E HA -0.179 4.172 4.350 0.000 0.000 0.193 289 E C 1.643 178.318 176.600 0.124 0.000 0.988 289 E CA 1.244 57.720 56.400 0.125 0.000 0.804 289 E CB -0.737 29.096 29.700 0.221 0.000 0.745 289 E HN 0.218 nan 8.360 nan 0.000 0.458 290 D N 0.625 121.054 120.400 0.050 0.000 2.177 290 D HA -0.246 4.394 4.640 0.000 0.000 0.189 290 D C 1.886 178.179 176.300 -0.012 0.000 1.002 290 D CA 1.624 55.542 54.000 -0.136 0.000 0.845 290 D CB -0.263 40.143 40.800 -0.656 0.000 0.960 290 D HN 0.269 nan 8.370 nan 0.000 0.447 291 E N -0.128 120.071 120.200 -0.002 0.000 2.122 291 E HA -0.100 4.250 4.350 0.000 0.000 0.190 291 E C 2.081 178.803 176.600 0.202 0.000 0.977 291 E CA 1.007 57.541 56.400 0.223 0.000 0.820 291 E CB 0.144 29.973 29.700 0.215 0.000 0.770 291 E HN 0.262 nan 8.360 nan 0.000 0.462 292 S N 0.412 116.180 115.700 0.113 0.000 2.355 292 S HA -0.172 4.298 4.470 0.000 0.000 0.222 292 S C 1.714 176.352 174.600 0.062 0.000 1.031 292 S CA 1.433 59.678 58.200 0.076 0.000 0.993 292 S CB -0.744 62.482 63.200 0.042 0.000 0.859 292 S HN 0.306 nan 8.310 nan 0.000 0.453 293 N N 1.529 120.263 118.700 0.057 0.000 2.137 293 N HA -0.038 4.702 4.740 0.000 0.000 0.190 293 N C 1.751 177.337 175.510 0.126 0.000 1.017 293 N CA 1.571 54.615 53.050 -0.009 0.000 0.859 293 N CB -0.413 38.001 38.487 -0.122 0.000 1.002 293 N HN 0.403 nan 8.380 nan 0.000 0.428 294 L N 0.575 121.922 121.223 0.205 0.000 2.072 294 L HA -0.055 4.285 4.340 0.000 0.000 0.205 294 L C 2.414 179.285 176.870 0.002 0.000 1.079 294 L CA 0.817 55.787 54.840 0.216 0.000 0.752 294 L CB -0.336 41.946 42.059 0.372 0.000 0.906 294 L HN 0.134 nan 8.230 nan 0.000 0.436 295 R N 0.361 120.849 120.500 -0.020 0.000 2.096 295 R HA -0.136 4.204 4.340 0.000 0.000 0.235 295 R C 2.392 178.640 176.300 -0.088 0.000 1.127 295 R CA 1.319 57.355 56.100 -0.108 0.000 0.968 295 R CB -0.589 29.694 30.300 -0.028 0.000 0.861 295 R HN 0.362 nan 8.270 nan 0.000 0.440 296 A N 1.213 124.012 122.820 -0.034 0.000 1.873 296 A HA -0.234 4.086 4.320 0.000 0.000 0.218 296 A C 2.008 179.550 177.584 -0.071 0.000 1.193 296 A CA 1.485 53.496 52.037 -0.043 0.000 0.629 296 A CB -0.771 18.231 19.000 0.003 0.000 0.826 296 A HN 0.357 nan 8.150 nan 0.000 0.447 297 F N 0.437 120.250 119.950 -0.227 0.000 2.102 297 F HA -0.146 4.381 4.527 0.000 0.000 0.298 297 F C 2.002 177.725 175.800 -0.128 0.000 1.105 297 F CA 1.819 59.643 58.000 -0.294 0.000 1.239 297 F CB -0.239 38.200 39.000 -0.936 0.000 0.991 297 F HN 0.154 nan 8.300 nan 0.000 0.474 298 L N 0.501 121.670 121.223 -0.089 0.000 1.976 298 L HA -0.241 4.099 4.340 0.000 0.000 0.209 298 L C 2.701 179.415 176.870 -0.259 0.000 1.071 298 L CA 2.046 56.772 54.840 -0.190 0.000 0.746 298 L CB -1.298 40.582 42.059 -0.297 0.000 0.890 298 L HN 0.290 nan 8.230 nan 0.000 0.432 299 E N 0.127 120.185 120.200 -0.235 0.000 2.114 299 E HA -0.328 4.022 4.350 0.000 0.000 0.199 299 E C 1.909 178.327 176.600 -0.303 0.000 1.008 299 E CA 1.821 58.087 56.400 -0.223 0.000 0.810 299 E CB -0.284 29.311 29.700 -0.174 0.000 0.739 299 E HN 0.368 nan 8.360 nan 0.000 0.456 300 E N -0.073 119.864 120.200 -0.437 0.000 2.076 300 E HA -0.071 4.279 4.350 0.000 0.000 0.190 300 E C 1.111 177.178 176.600 -0.887 0.000 0.979 300 E CA 1.165 57.130 56.400 -0.725 0.000 0.807 300 E CB -0.032 29.073 29.700 -0.991 0.000 0.761 300 E HN 0.547 nan 8.360 nan 0.000 0.454 301 Y N -2.024 117.975 120.300 -0.501 0.000 2.467 301 Y HA 0.389 4.939 4.550 0.000 0.000 0.259 301 Y C 0.727 176.459 175.900 -0.279 0.000 1.084 301 Y CA 0.050 57.857 58.100 -0.489 0.000 1.275 301 Y CB 0.758 38.720 38.460 -0.830 0.000 1.208 301 Y HN -0.134 nan 8.280 nan 0.000 0.511 302 M N 1.513 121.042 119.600 -0.118 0.000 3.287 302 M HA 0.252 4.732 4.480 0.000 0.000 0.336 302 M C -2.211 174.038 176.300 -0.085 0.000 1.573 302 M CA -1.251 54.061 55.300 0.021 0.000 0.609 302 M CB 1.260 33.881 32.600 0.035 0.000 1.421 302 M HN -0.163 nan 8.290 nan 0.000 0.476 303 P HA -0.182 nan 4.420 nan 0.000 0.216 303 P C 1.389 178.650 177.300 -0.066 0.000 1.157 303 P CA 1.955 65.004 63.100 -0.084 0.000 0.880 303 P CB -0.046 31.617 31.700 -0.061 0.000 0.791 304 G N -0.678 108.158 108.800 0.059 0.000 2.776 304 G HA2 0.020 3.980 3.960 0.000 0.000 0.209 304 G HA3 0.020 3.980 3.960 0.000 0.000 0.209 304 G C 1.472 176.263 174.900 -0.182 0.000 1.145 304 G CA 0.617 45.778 45.100 0.101 0.000 0.791 304 G HN 0.416 nan 8.290 nan 0.000 0.530 305 A N 0.069 122.524 122.820 -0.609 0.000 2.267 305 A HA 0.206 4.526 4.320 0.000 0.000 0.213 305 A C 1.529 178.906 177.584 -0.344 0.000 1.192 305 A CA 0.039 51.627 52.037 -0.748 0.000 0.851 305 A CB -0.269 18.080 19.000 -1.084 0.000 0.881 305 A HN 0.399 nan 8.150 nan 0.000 0.494 306 N N 0.393 118.937 118.700 -0.260 0.000 2.441 306 N HA 0.136 4.876 4.740 0.000 0.000 0.225 306 N C 0.881 176.359 175.510 -0.053 0.000 1.208 306 N CA 0.036 52.965 53.050 -0.202 0.000 0.847 306 N CB -0.088 38.291 38.487 -0.181 0.000 1.121 306 N HN 0.454 nan 8.380 nan 0.000 0.479 307 G N -0.181 108.632 108.800 0.021 0.000 2.504 307 G HA2 0.062 4.022 3.960 0.000 0.000 0.257 307 G HA3 0.062 4.022 3.960 0.000 0.000 0.257 307 G C -0.259 174.746 174.900 0.175 0.000 1.451 307 G CA -0.478 44.669 45.100 0.079 0.000 1.059 307 G HN 0.318 nan 8.290 nan 0.000 0.550 308 E N -0.664 119.614 120.200 0.129 0.000 2.452 308 E HA 0.007 4.357 4.350 0.000 0.000 0.261 308 E C -0.339 176.340 176.600 0.131 0.000 0.987 308 E CA -0.225 56.249 56.400 0.124 0.000 0.926 308 E CB 1.116 30.854 29.700 0.063 0.000 0.934 308 E HN 0.225 nan 8.360 nan 0.000 0.452 309 L N 4.604 125.884 121.223 0.095 0.000 2.485 309 L HA -0.011 4.330 4.340 0.000 0.000 0.279 309 L C 0.867 177.653 176.870 -0.139 0.000 1.124 309 L CA 0.645 55.409 54.840 -0.127 0.000 0.888 309 L CB 0.148 42.168 42.059 -0.065 0.000 1.217 309 L HN 0.431 nan 8.230 nan 0.000 0.464 310 K N 3.530 123.826 120.400 -0.174 0.000 2.167 310 K HA 0.119 4.439 4.320 0.000 0.000 0.203 310 K C 0.486 176.954 176.600 -0.219 0.000 1.052 310 K CA 0.468 56.674 56.287 -0.135 0.000 0.956 310 K CB 0.201 32.655 32.500 -0.077 0.000 0.735 310 K HN 0.482 nan 8.250 nan 0.000 0.451 311 R N -0.838 119.470 120.500 -0.320 0.000 2.753 311 R HA 0.280 4.620 4.340 0.000 0.000 0.272 311 R C -1.827 174.151 176.300 -0.538 0.000 1.034 311 R CA -0.270 55.563 56.100 -0.445 0.000 0.869 311 R CB 1.480 31.369 30.300 -0.685 0.000 1.264 311 R HN 0.216 nan 8.270 nan 0.000 0.481 312 G N 0.179 108.583 108.800 -0.659 0.000 2.659 312 G HA2 0.766 4.726 3.960 0.000 0.000 0.296 312 G HA3 0.766 4.726 3.960 0.000 0.000 0.296 312 G C -1.726 172.964 174.900 -0.350 0.000 1.369 312 G CA -0.024 44.455 45.100 -1.034 0.000 0.937 312 G HN 0.605 nan 8.290 nan 0.000 0.485 313 A N -0.052 122.746 122.820 -0.037 0.000 2.413 313 A HA 0.831 5.151 4.320 0.000 0.000 0.307 313 A C -1.053 176.675 177.584 0.241 0.000 1.087 313 A CA -0.637 51.490 52.037 0.149 0.000 0.750 313 A CB 2.105 21.214 19.000 0.182 0.000 1.296 313 A HN 1.231 nan 8.150 nan 0.000 0.423 314 V N 0.865 120.932 119.914 0.254 0.000 2.378 314 V HA 0.505 4.626 4.120 0.000 0.000 0.288 314 V C -0.125 176.088 176.094 0.199 0.000 1.016 314 V CA -0.522 61.906 62.300 0.214 0.000 0.840 314 V CB 0.686 32.616 31.823 0.178 0.000 0.994 314 V HN 1.098 nan 8.190 nan 0.000 0.431 315 C N 6.196 125.532 119.300 0.059 0.000 2.822 315 C HA 0.845 5.305 4.460 0.000 0.000 0.341 315 C C -0.442 174.575 174.990 0.045 0.000 1.301 315 C CA -0.665 58.367 59.018 0.024 0.000 1.706 315 C CB 1.977 29.615 27.740 -0.170 0.000 2.178 315 C HN 0.889 nan 8.230 nan 0.000 0.481 316 M N 2.817 122.474 119.600 0.095 0.000 2.395 316 M HA 0.462 4.942 4.480 0.000 0.000 0.307 316 M C -1.517 174.943 176.300 0.267 0.000 1.091 316 M CA -0.365 54.990 55.300 0.091 0.000 0.919 316 M CB 1.637 34.263 32.600 0.043 0.000 1.662 316 M HN 0.541 nan 8.290 nan 0.000 0.440 317 Y N 0.624 120.980 120.300 0.093 0.000 2.335 317 Y HA 0.506 5.056 4.550 0.000 0.000 0.323 317 Y C 0.448 176.438 175.900 0.151 0.000 1.224 317 Y CA -1.358 56.808 58.100 0.110 0.000 1.241 317 Y CB 1.182 39.663 38.460 0.035 0.000 1.235 317 Y HN 0.503 nan 8.280 nan 0.000 0.492 318 T N 3.764 118.505 114.554 0.311 0.000 2.892 318 T HA 0.357 4.707 4.350 0.000 0.000 0.311 318 T C -0.386 174.441 174.700 0.211 0.000 1.033 318 T CA -1.048 61.193 62.100 0.236 0.000 0.991 318 T CB 0.480 69.451 68.868 0.172 0.000 0.981 318 T HN 0.280 nan 8.240 nan 0.000 0.457 319 K N 2.746 123.292 120.400 0.243 0.000 2.156 319 K HA 0.530 4.850 4.320 0.000 0.000 0.271 319 K C 0.809 177.492 176.600 0.138 0.000 0.995 319 K CA -0.689 55.707 56.287 0.183 0.000 0.890 319 K CB 1.364 33.972 32.500 0.180 0.000 1.073 319 K HN 0.691 nan 8.250 nan 0.000 0.454 320 T N -0.988 113.631 114.554 0.107 0.000 2.824 320 T HA 0.236 4.586 4.350 0.000 0.000 0.277 320 T C 1.555 176.295 174.700 0.068 0.000 0.975 320 T CA -0.783 61.366 62.100 0.082 0.000 0.966 320 T CB 0.550 69.471 68.868 0.089 0.000 1.054 320 T HN 0.441 nan 8.240 nan 0.000 0.533 321 L N 0.594 121.849 121.223 0.054 0.000 2.217 321 L HA 0.023 4.363 4.340 0.000 0.000 0.211 321 L C 2.002 178.884 176.870 0.018 0.000 1.107 321 L CA 1.389 56.253 54.840 0.040 0.000 0.783 321 L CB -0.484 41.597 42.059 0.036 0.000 0.919 321 L HN 0.821 nan 8.230 nan 0.000 0.442 322 D N -1.651 118.762 120.400 0.020 0.000 2.369 322 D HA -0.072 4.568 4.640 0.000 0.000 0.211 322 D C 0.530 176.734 176.300 -0.160 0.000 1.077 322 D CA -0.072 53.912 54.000 -0.028 0.000 0.842 322 D CB 0.022 40.861 40.800 0.065 0.000 0.947 322 D HN 0.236 nan 8.370 nan 0.000 0.509 323 E N -0.694 119.473 120.200 -0.055 0.000 3.286 323 E HA -0.191 4.159 4.350 0.000 0.000 0.292 323 E C -0.488 176.137 176.600 0.041 0.000 0.928 323 E CA 0.563 56.949 56.400 -0.023 0.000 0.982 323 E CB -1.301 28.331 29.700 -0.114 0.000 1.500 323 E HN 0.544 nan 8.360 nan 0.000 0.441 324 H N -0.691 118.529 119.070 0.250 0.000 2.502 324 H HA 0.311 4.867 4.556 0.000 0.000 0.338 324 H C 0.661 176.182 175.328 0.322 0.000 1.155 324 H CA -0.557 55.669 56.048 0.295 0.000 1.237 324 H CB 0.490 30.376 29.762 0.206 0.000 1.534 324 H HN -0.134 nan 8.280 nan 0.000 0.523 325 F N 0.844 120.984 119.950 0.317 0.000 2.485 325 F HA 0.151 4.678 4.527 0.000 0.000 0.327 325 F C 1.028 176.738 175.800 -0.150 0.000 1.203 325 F CA -0.370 57.455 58.000 -0.291 0.000 1.295 325 F CB -0.053 38.427 39.000 -0.866 0.000 1.191 325 F HN 0.232 nan 8.300 nan 0.000 0.588 326 I N 3.057 123.516 120.570 -0.185 0.000 2.389 326 I HA 0.408 4.578 4.170 0.000 0.000 0.288 326 I C -0.726 175.287 176.117 -0.174 0.000 0.999 326 I CA -0.195 61.046 61.300 -0.098 0.000 1.129 326 I CB 1.263 39.203 38.000 -0.100 0.000 1.288 326 I HN 0.312 nan 8.210 nan 0.000 0.444 327 I N 5.713 126.258 120.570 -0.042 0.000 2.586 327 I HA 0.395 4.565 4.170 0.000 0.000 0.281 327 I C -1.308 174.824 176.117 0.024 0.000 1.145 327 I CA -0.167 61.114 61.300 -0.031 0.000 1.073 327 I CB 1.402 39.360 38.000 -0.071 0.000 1.238 327 I HN 0.484 nan 8.210 nan 0.000 0.461 328 D N 4.346 124.749 120.400 0.005 0.000 2.725 328 D HA 0.497 5.137 4.640 0.000 0.000 0.292 328 D C -1.249 175.056 176.300 0.008 0.000 1.288 328 D CA -0.372 53.635 54.000 0.011 0.000 0.784 328 D CB 2.122 42.925 40.800 0.005 0.000 1.308 328 D HN 0.190 nan 8.370 nan 0.000 0.429 329 L N 1.510 122.745 121.223 0.019 0.000 2.418 329 L HA 0.272 4.612 4.340 0.000 0.000 0.265 329 L C 0.965 177.870 176.870 0.058 0.000 1.143 329 L CA -0.681 54.186 54.840 0.046 0.000 0.809 329 L CB 0.619 42.708 42.059 0.049 0.000 1.124 329 L HN 0.431 nan 8.230 nan 0.000 0.456 330 H N 3.214 122.282 119.070 -0.005 0.000 3.115 330 H HA -0.042 4.514 4.556 0.000 0.000 0.324 330 H C -1.808 173.495 175.328 -0.041 0.000 1.007 330 H CA -0.813 55.226 56.048 -0.015 0.000 1.385 330 H CB 1.226 31.007 29.762 0.033 0.000 1.351 330 H HN 0.325 nan 8.280 nan 0.000 0.592 331 P HA -0.023 nan 4.420 nan 0.000 0.225 331 P C 0.285 177.611 177.300 0.043 0.000 1.156 331 P CA 1.165 64.294 63.100 0.049 0.000 0.787 331 P CB 0.384 32.076 31.700 -0.014 0.000 0.802 332 E N -2.277 117.960 120.200 0.061 0.000 2.526 332 E HA 0.066 4.416 4.350 0.000 0.000 0.208 332 E C -0.077 176.220 176.600 -0.504 0.000 0.997 332 E CA 0.084 56.329 56.400 -0.259 0.000 0.961 332 E CB 0.180 29.640 29.700 -0.400 0.000 1.030 332 E HN 0.349 nan 8.360 nan 0.000 0.483 333 H N 0.164 119.207 119.070 -0.046 0.000 2.917 333 H HA 0.107 4.663 4.556 0.000 0.000 0.279 333 H C 0.611 175.932 175.328 -0.012 0.000 1.211 333 H CA -0.555 55.427 56.048 -0.111 0.000 1.534 333 H CB 1.107 30.684 29.762 -0.308 0.000 1.581 333 H HN 0.061 nan 8.280 nan 0.000 0.510 334 S N 1.588 117.347 115.700 0.100 0.000 2.493 334 S HA -0.189 4.281 4.470 0.000 0.000 0.243 334 S C 1.218 175.853 174.600 0.058 0.000 0.991 334 S CA 1.194 59.434 58.200 0.067 0.000 0.957 334 S CB -0.096 63.130 63.200 0.044 0.000 0.756 334 S HN 0.614 nan 8.310 nan 0.000 0.521 335 N N 0.799 119.535 118.700 0.059 0.000 2.268 335 N HA 0.118 4.858 4.740 0.000 0.000 0.204 335 N C -0.468 175.058 175.510 0.027 0.000 1.124 335 N CA -0.148 52.922 53.050 0.033 0.000 0.838 335 N CB 0.236 38.734 38.487 0.017 0.000 0.994 335 N HN 0.352 nan 8.380 nan 0.000 0.489 336 V N 0.974 120.923 119.914 0.058 0.000 2.483 336 V HA 0.390 4.510 4.120 0.000 0.000 0.297 336 V C -0.412 175.728 176.094 0.076 0.000 1.027 336 V CA -0.927 61.408 62.300 0.058 0.000 0.855 336 V CB 2.031 33.897 31.823 0.071 0.000 0.995 336 V HN -0.101 nan 8.190 nan 0.000 0.424 337 V N 5.720 125.655 119.914 0.034 0.000 2.483 337 V HA 0.575 4.695 4.120 0.000 0.000 0.295 337 V C -0.326 175.773 176.094 0.008 0.000 1.035 337 V CA -0.559 61.753 62.300 0.020 0.000 0.896 337 V CB 1.938 33.761 31.823 0.000 0.000 0.986 337 V HN 0.595 nan 8.190 nan 0.000 0.447 338 I N 3.372 123.942 120.570 -0.001 0.000 2.509 338 I HA 0.753 4.923 4.170 0.000 0.000 0.293 338 I C 0.065 176.179 176.117 -0.005 0.000 1.020 338 I CA -0.562 60.730 61.300 -0.013 0.000 1.088 338 I CB 1.795 39.766 38.000 -0.050 0.000 1.267 338 I HN 0.725 nan 8.210 nan 0.000 0.430 339 A N 4.932 127.772 122.820 0.034 0.000 2.375 339 A HA 0.932 5.252 4.320 0.000 0.000 0.291 339 A C -0.533 177.117 177.584 0.110 0.000 1.160 339 A CA -0.303 51.791 52.037 0.095 0.000 0.747 339 A CB 1.399 20.532 19.000 0.222 0.000 1.170 339 A HN 0.960 nan 8.150 nan 0.000 0.458 340 A N 0.956 123.656 122.820 -0.201 0.000 2.581 340 A HA 0.836 5.156 4.320 0.000 0.000 0.290 340 A C 0.644 177.945 177.584 -0.472 0.000 1.119 340 A CA -0.005 51.929 52.037 -0.172 0.000 0.670 340 A CB 0.188 19.165 19.000 -0.039 0.000 1.280 340 A HN 2.626 nan 8.150 nan 0.000 0.425 341 G N -1.098 107.601 108.800 -0.167 0.000 2.338 341 G HA2 -0.212 3.748 3.960 0.000 0.000 0.296 341 G HA3 -0.212 3.748 3.960 0.000 0.000 0.296 341 G C 0.197 174.982 174.900 -0.191 0.000 1.040 341 G CA 0.746 45.784 45.100 -0.103 0.000 1.004 341 G HN 1.023 nan 8.290 nan 0.000 0.509 342 F N 0.730 120.645 119.950 -0.058 0.000 2.771 342 F HA 0.165 4.692 4.527 0.000 0.000 0.299 342 F C 1.980 177.807 175.800 0.046 0.000 1.177 342 F CA 0.926 58.765 58.000 -0.268 0.000 1.450 342 F CB 0.162 38.806 39.000 -0.595 0.000 1.114 342 F HN 0.366 nan 8.300 nan 0.000 0.587 343 S N 0.156 115.989 115.700 0.221 0.000 3.682 343 S HA -0.162 4.308 4.470 0.000 0.000 0.354 343 S C 1.476 176.139 174.600 0.105 0.000 1.034 343 S CA 0.509 58.847 58.200 0.229 0.000 1.084 343 S CB -1.894 61.517 63.200 0.351 0.000 0.903 343 S HN 1.072 nan 8.310 nan 0.000 0.470 344 G N 0.641 109.314 108.800 -0.212 0.000 2.168 344 G HA2 -0.349 3.611 3.960 0.000 0.000 0.263 344 G HA3 -0.349 3.611 3.960 0.000 0.000 0.263 344 G C -0.045 174.711 174.900 -0.240 0.000 0.977 344 G CA 1.203 45.732 45.100 -0.952 0.000 0.659 344 G HN 1.621 nan 8.290 nan 0.000 0.533 345 H N -4.044 115.035 119.070 0.014 0.000 3.124 345 H HA 0.510 5.066 4.556 0.000 0.000 0.250 345 H C 1.681 177.297 175.328 0.480 0.000 1.184 345 H CA 0.528 56.705 56.048 0.215 0.000 1.013 345 H CB 0.179 30.105 29.762 0.273 0.000 1.891 345 H HN 0.302 nan 8.280 nan 0.000 0.687 346 G N -0.009 108.854 108.800 0.105 0.000 2.838 346 G HA2 -0.115 3.845 3.960 0.000 0.000 0.210 346 G HA3 -0.115 3.845 3.960 0.000 0.000 0.210 346 G C 0.964 175.822 174.900 -0.071 0.000 1.153 346 G CA -0.028 45.023 45.100 -0.081 0.000 0.778 346 G HN 0.364 nan 8.290 nan 0.000 0.539 347 F N 2.772 122.680 119.950 -0.070 0.000 2.126 347 F HA -0.134 4.393 4.527 0.000 0.000 0.299 347 F C 2.846 178.657 175.800 0.019 0.000 1.096 347 F CA 2.036 60.001 58.000 -0.059 0.000 1.255 347 F CB 0.145 39.090 39.000 -0.091 0.000 0.997 347 F HN 0.227 nan 8.300 nan 0.000 0.479 348 K N -1.146 119.263 120.400 0.015 0.000 2.281 348 K HA -0.199 4.121 4.320 0.000 0.000 0.203 348 K C 1.221 177.832 176.600 0.018 0.000 1.046 348 K CA 1.862 58.107 56.287 -0.070 0.000 0.938 348 K CB -0.822 31.439 32.500 -0.397 0.000 0.737 348 K HN 0.318 nan 8.250 nan 0.000 0.458 349 F N 1.554 121.540 119.950 0.059 0.000 2.678 349 F HA 0.146 4.673 4.527 0.000 0.000 0.305 349 F C 2.130 177.822 175.800 -0.180 0.000 1.090 349 F CA 0.000 57.992 58.000 -0.013 0.000 1.272 349 F CB 0.468 39.499 39.000 0.052 0.000 1.060 349 F HN 0.080 nan 8.300 nan 0.000 0.576 350 S N -0.298 115.340 115.700 -0.103 0.000 2.399 350 S HA -0.223 4.247 4.470 0.000 0.000 0.231 350 S C 2.244 176.666 174.600 -0.296 0.000 1.022 350 S CA 1.384 59.395 58.200 -0.315 0.000 0.983 350 S CB -0.993 61.837 63.200 -0.615 0.000 0.803 350 S HN 0.413 nan 8.310 nan 0.000 0.480 351 S N 1.991 117.381 115.700 -0.517 0.000 2.368 351 S HA 0.063 4.533 4.470 0.000 0.000 0.224 351 S C 2.084 176.427 174.600 -0.428 0.000 1.029 351 S CA 0.928 58.683 58.200 -0.742 0.000 0.988 351 S CB -1.455 60.699 63.200 -1.743 0.000 0.838 351 S HN 0.650 nan 8.310 nan 0.000 0.462 352 G N 1.142 109.751 108.800 -0.319 0.000 2.408 352 G HA2 -0.011 3.949 3.960 0.000 0.000 0.215 352 G HA3 -0.011 3.949 3.960 0.000 0.000 0.215 352 G C 1.426 176.197 174.900 -0.216 0.000 1.156 352 G CA 0.725 45.712 45.100 -0.190 0.000 0.793 352 G HN 0.461 nan 8.290 nan 0.000 0.535 353 V N 1.713 121.519 119.914 -0.180 0.000 2.343 353 V HA -0.094 4.026 4.120 0.000 0.000 0.247 353 V C 3.126 179.093 176.094 -0.213 0.000 1.051 353 V CA 1.971 64.158 62.300 -0.188 0.000 1.036 353 V CB -1.033 30.669 31.823 -0.200 0.000 0.654 353 V HN 0.417 nan 8.190 nan 0.000 0.451 354 G N -0.729 107.923 108.800 -0.246 0.000 2.422 354 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 354 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 354 G C 1.532 176.301 174.900 -0.219 0.000 1.146 354 G CA 0.988 45.941 45.100 -0.244 0.000 0.769 354 G HN 0.591 nan 8.290 nan 0.000 0.547 355 E N -0.147 119.913 120.200 -0.233 0.000 2.047 355 E HA -0.087 4.263 4.350 0.000 0.000 0.191 355 E C 2.635 179.091 176.600 -0.240 0.000 0.987 355 E CA 0.953 57.221 56.400 -0.221 0.000 0.799 355 E CB -0.098 29.465 29.700 -0.228 0.000 0.752 355 E HN 0.212 nan 8.360 nan 0.000 0.449 356 V N 1.308 121.042 119.914 -0.300 0.000 2.332 356 V HA -0.275 3.845 4.120 0.000 0.000 0.248 356 V C 2.386 178.393 176.094 -0.146 0.000 1.055 356 V CA 1.577 63.723 62.300 -0.257 0.000 1.038 356 V CB -0.389 31.285 31.823 -0.249 0.000 0.651 356 V HN 0.348 nan 8.190 nan 0.000 0.450 357 L N -0.693 120.450 121.223 -0.133 0.000 2.109 357 L HA -0.111 4.229 4.340 0.000 0.000 0.207 357 L C 2.680 179.497 176.870 -0.088 0.000 1.086 357 L CA 1.531 56.315 54.840 -0.093 0.000 0.760 357 L CB -0.675 41.331 42.059 -0.087 0.000 0.910 357 L HN 0.323 nan 8.230 nan 0.000 0.437 358 S N -0.286 115.347 115.700 -0.111 0.000 2.359 358 S HA -0.255 4.215 4.470 0.000 0.000 0.224 358 S C 1.994 176.547 174.600 -0.078 0.000 1.035 358 S CA 1.648 59.789 58.200 -0.100 0.000 1.018 358 S CB -0.053 63.073 63.200 -0.123 0.000 0.876 358 S HN 0.456 nan 8.310 nan 0.000 0.448 359 Q N 0.188 119.939 119.800 -0.082 0.000 2.079 359 Q HA 0.028 4.368 4.340 0.000 0.000 0.200 359 Q C 2.339 178.316 176.000 -0.038 0.000 0.974 359 Q CA 1.296 57.065 55.803 -0.056 0.000 0.840 359 Q CB -0.283 28.423 28.738 -0.055 0.000 0.898 359 Q HN 0.480 nan 8.270 nan 0.000 0.430 360 L N 0.329 121.528 121.223 -0.041 0.000 2.012 360 L HA -0.243 4.097 4.340 0.000 0.000 0.210 360 L C 2.490 179.350 176.870 -0.017 0.000 1.073 360 L CA 1.243 56.070 54.840 -0.022 0.000 0.748 360 L CB -0.565 41.482 42.059 -0.020 0.000 0.891 360 L HN 0.248 nan 8.230 nan 0.000 0.431 361 A N -0.524 122.280 122.820 -0.026 0.000 1.969 361 A HA -0.088 4.232 4.320 0.000 0.000 0.218 361 A C 2.133 179.708 177.584 -0.016 0.000 1.169 361 A CA 1.328 53.353 52.037 -0.020 0.000 0.635 361 A CB -0.419 18.562 19.000 -0.031 0.000 0.810 361 A HN 0.420 nan 8.150 nan 0.000 0.445 362 L N -1.365 119.845 121.223 -0.021 0.000 2.408 362 L HA 0.048 4.388 4.340 0.000 0.000 0.215 362 L C 2.370 179.234 176.870 -0.009 0.000 1.081 362 L CA 1.407 56.238 54.840 -0.016 0.000 0.840 362 L CB 0.031 42.075 42.059 -0.025 0.000 1.002 362 L HN 0.554 nan 8.230 nan 0.000 0.468 363 T N -4.919 109.630 114.554 -0.009 0.000 2.975 363 T HA 0.247 4.597 4.350 0.000 0.000 0.261 363 T C 1.440 176.140 174.700 0.000 0.000 0.984 363 T CA 0.558 62.655 62.100 -0.004 0.000 0.911 363 T CB 0.899 69.764 68.868 -0.006 0.000 1.127 363 T HN 0.302 nan 8.240 nan 0.000 0.514 364 G N 1.428 110.229 108.800 0.001 0.000 2.168 364 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 364 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 364 G C -0.049 174.854 174.900 0.005 0.000 0.977 364 G CA 0.808 45.911 45.100 0.006 0.000 0.659 364 G HN 0.779 nan 8.290 nan 0.000 0.533 365 K N -1.675 118.726 120.400 0.002 0.000 2.318 365 K HA 0.802 5.122 4.320 0.000 0.000 0.265 365 K C -0.754 175.849 176.600 0.006 0.000 1.055 365 K CA -0.223 56.068 56.287 0.006 0.000 0.896 365 K CB 2.033 34.537 32.500 0.007 0.000 1.479 365 K HN 0.228 nan 8.250 nan 0.000 0.449 366 T N -0.436 114.130 114.554 0.019 0.000 2.956 366 T HA 0.082 4.432 4.350 0.000 0.000 0.312 366 T C 0.191 174.935 174.700 0.073 0.000 1.151 366 T CA -0.613 61.507 62.100 0.033 0.000 1.024 366 T CB 1.351 70.232 68.868 0.022 0.000 1.140 366 T HN 0.742 nan 8.240 nan 0.000 0.473 367 E N 2.178 122.445 120.200 0.111 0.000 2.204 367 E HA -0.123 4.227 4.350 0.000 0.000 0.195 367 E C -0.169 176.498 176.600 0.111 0.000 0.990 367 E CA 0.904 57.366 56.400 0.103 0.000 0.821 367 E CB -0.360 29.396 29.700 0.093 0.000 0.750 367 E HN 0.682 nan 8.360 nan 0.000 0.477 368 H N 1.256 120.320 119.070 -0.010 0.000 2.771 368 H HA 0.176 4.732 4.556 0.000 0.000 0.364 368 H C -0.936 174.387 175.328 -0.009 0.000 1.133 368 H CA 0.141 56.186 56.048 -0.005 0.000 1.423 368 H CB 0.678 30.442 29.762 0.004 0.000 1.425 368 H HN 0.080 nan 8.280 nan 0.000 0.606 369 D N 1.973 122.410 120.400 0.062 0.000 2.380 369 D HA 0.158 4.798 4.640 0.000 0.000 0.230 369 D C 0.410 176.710 176.300 0.001 0.000 1.154 369 D CA -0.312 53.690 54.000 0.002 0.000 0.859 369 D CB 0.104 40.871 40.800 -0.054 0.000 1.045 369 D HN 0.577 nan 8.370 nan 0.000 0.495 370 I N 1.088 121.670 120.570 0.019 0.000 3.856 370 I HA 0.219 4.389 4.170 0.000 0.000 0.330 370 I C 1.293 177.371 176.117 -0.066 0.000 1.546 370 I CA -0.438 60.913 61.300 0.084 0.000 1.132 370 I CB 0.435 38.562 38.000 0.212 0.000 1.157 370 I HN 0.226 nan 8.210 nan 0.000 0.440 371 S N 2.631 118.230 115.700 -0.169 0.000 2.383 371 S HA -0.188 4.282 4.470 0.000 0.000 0.227 371 S C 1.984 176.423 174.600 -0.269 0.000 1.026 371 S CA 1.211 59.312 58.200 -0.164 0.000 0.981 371 S CB -0.705 62.411 63.200 -0.140 0.000 0.818 371 S HN 0.758 nan 8.310 nan 0.000 0.472 372 I N -2.220 118.039 120.570 -0.517 0.000 3.164 372 I HA 0.148 4.318 4.170 0.000 0.000 0.278 372 I C 0.409 176.132 176.117 -0.657 0.000 1.320 372 I CA 0.899 61.789 61.300 -0.683 0.000 1.422 372 I CB -0.463 36.969 38.000 -0.947 0.000 1.066 372 I HN 0.124 nan 8.210 nan 0.000 0.503 373 F N 0.732 120.569 119.950 -0.188 0.000 2.708 373 F HA 0.374 4.901 4.527 0.000 0.000 0.300 373 F C 1.300 177.050 175.800 -0.084 0.000 1.118 373 F CA -0.861 57.063 58.000 -0.126 0.000 1.307 373 F CB -0.613 38.319 39.000 -0.113 0.000 0.986 373 F HN -0.037 nan 8.300 nan 0.000 0.522 374 S N 0.950 116.667 115.700 0.028 0.000 2.560 374 S HA 0.088 4.558 4.470 0.000 0.000 0.284 374 S C 1.577 176.185 174.600 0.013 0.000 1.327 374 S CA -0.290 57.916 58.200 0.010 0.000 1.055 374 S CB 0.434 63.617 63.200 -0.028 0.000 0.868 374 S HN 0.449 nan 8.310 nan 0.000 0.506 375 I N 4.030 124.598 120.570 -0.003 0.000 2.676 375 I HA -0.058 4.112 4.170 0.000 0.000 0.259 375 I C 1.039 177.139 176.117 -0.028 0.000 1.194 375 I CA 0.951 62.236 61.300 -0.024 0.000 1.473 375 I CB -0.083 37.883 38.000 -0.057 0.000 1.096 375 I HN 0.703 nan 8.210 nan 0.000 0.443 376 N N 0.760 119.445 118.700 -0.024 0.000 2.314 376 N HA 0.011 4.751 4.740 0.000 0.000 0.200 376 N C 0.053 175.553 175.510 -0.018 0.000 1.135 376 N CA -0.249 52.786 53.050 -0.023 0.000 0.835 376 N CB 0.102 38.575 38.487 -0.023 0.000 0.989 376 N HN 0.331 nan 8.380 nan 0.000 0.478 377 R N 1.007 121.499 120.500 -0.013 0.000 2.490 377 R HA 0.233 4.573 4.340 0.000 0.000 0.280 377 R C -1.697 174.602 176.300 -0.002 0.000 1.077 377 R CA -1.177 54.916 56.100 -0.012 0.000 1.065 377 R CB 0.305 30.596 30.300 -0.014 0.000 1.003 377 R HN -0.081 nan 8.270 nan 0.000 0.470 378 P HA -0.217 nan 4.420 nan 0.000 0.215 378 P C 1.044 178.352 177.300 0.014 0.000 1.157 378 P CA 1.774 64.876 63.100 0.004 0.000 0.868 378 P CB -0.070 31.631 31.700 0.001 0.000 0.788 379 A N -0.882 121.952 122.820 0.024 0.000 2.225 379 A HA -0.100 4.220 4.320 0.000 0.000 0.215 379 A C 2.074 179.683 177.584 0.041 0.000 1.164 379 A CA 0.757 52.816 52.037 0.037 0.000 0.710 379 A CB -1.268 17.767 19.000 0.057 0.000 0.780 379 A HN 0.076 nan 8.150 nan 0.000 0.473 380 L N -1.599 119.645 121.223 0.035 0.000 2.156 380 L HA 0.070 4.411 4.340 0.000 0.000 0.208 380 L C 0.724 177.607 176.870 0.021 0.000 1.095 380 L CA 1.231 56.090 54.840 0.032 0.000 0.770 380 L CB -0.838 41.234 42.059 0.023 0.000 0.914 380 L HN 0.403 nan 8.230 nan 0.000 0.439 381 K N 0.000 120.409 120.400 0.015 0.000 2.780 381 K HA 0.000 4.320 4.320 0.000 0.000 0.191 381 K CA 0.000 56.293 56.287 0.011 0.000 0.838 381 K CB 0.000 32.508 32.500 0.014 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543