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 3h06_1_J DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.699 174.700 -0.001 0.000 1.109 5 T CA 0.000 62.116 62.100 0.027 0.000 1.349 5 T CB 0.000 68.887 68.868 0.032 0.000 0.612 6 V N 4.846 124.748 119.914 -0.020 0.000 2.694 6 V HA 0.240 4.358 4.120 -0.003 0.000 0.306 6 V C 0.639 176.730 176.094 -0.005 0.000 1.054 6 V CA -0.074 62.154 62.300 -0.121 0.000 1.161 6 V CB 1.144 32.702 31.823 -0.441 0.000 0.916 6 V HN 0.704 nan 8.190 nan 0.000 0.490 7 V N 6.005 125.892 119.914 -0.045 0.000 2.334 7 V HA 0.322 4.440 4.120 -0.003 0.000 0.281 7 V C -0.088 175.997 176.094 -0.015 0.000 1.016 7 V CA -0.429 61.869 62.300 -0.004 0.000 0.832 7 V CB 1.703 33.512 31.823 -0.023 0.000 0.999 7 V HN 0.639 nan 8.190 nan 0.000 0.439 8 V N 4.016 123.955 119.914 0.042 0.000 2.394 8 V HA 0.411 4.529 4.120 -0.003 0.000 0.282 8 V C 0.474 176.556 176.094 -0.020 0.000 1.031 8 V CA -0.276 62.034 62.300 0.016 0.000 0.881 8 V CB 1.686 33.562 31.823 0.088 0.000 0.982 8 V HN 0.860 nan 8.190 nan 0.000 0.451 9 T N 3.513 118.033 114.554 -0.057 0.000 2.909 9 T HA 0.621 4.969 4.350 -0.003 0.000 0.286 9 T C -0.246 174.394 174.700 -0.101 0.000 1.002 9 T CA 0.064 62.117 62.100 -0.079 0.000 1.074 9 T CB 1.306 70.126 68.868 -0.081 0.000 0.984 9 T HN 0.985 nan 8.240 nan 0.000 0.495 10 T N 3.300 117.770 114.554 -0.139 0.000 2.769 10 T HA 0.613 4.961 4.350 -0.003 0.000 0.306 10 T C -1.794 172.776 174.700 -0.217 0.000 1.400 10 T CA -0.695 61.305 62.100 -0.167 0.000 1.007 10 T CB 1.153 69.914 68.868 -0.178 0.000 1.392 10 T HN 0.663 nan 8.240 nan 0.000 0.500 11 I N 2.284 122.709 120.570 -0.241 0.000 2.689 11 I HA 0.569 4.737 4.170 -0.003 0.000 0.299 11 I C -1.126 174.864 176.117 -0.211 0.000 1.059 11 I CA -1.273 59.856 61.300 -0.284 0.000 1.055 11 I CB 1.618 39.310 38.000 -0.512 0.000 1.243 11 I HN 0.531 nan 8.210 nan 0.000 0.425 12 L N 5.962 127.083 121.223 -0.170 0.000 2.456 12 L HA 0.297 4.635 4.340 -0.003 0.000 0.277 12 L C -0.375 176.469 176.870 -0.044 0.000 1.124 12 L CA 0.823 55.605 54.840 -0.096 0.000 0.880 12 L CB -0.435 41.585 42.059 -0.064 0.000 1.192 12 L HN 0.581 nan 8.230 nan 0.000 0.463 13 E N 1.984 122.183 120.200 -0.001 0.000 2.375 13 E HA 0.505 4.853 4.350 -0.003 0.000 0.280 13 E C -1.477 175.147 176.600 0.040 0.000 0.972 13 E CA -0.438 56.010 56.400 0.079 0.000 0.782 13 E CB 1.665 31.471 29.700 0.178 0.000 1.229 13 E HN 0.402 nan 8.360 nan 0.000 0.439 14 S N 4.157 119.811 115.700 -0.077 0.000 2.489 14 S HA 0.487 4.955 4.470 -0.003 0.000 0.291 14 S C -2.135 171.856 174.600 -1.016 0.000 1.151 14 S CA -1.152 56.807 58.200 -0.402 0.000 1.082 14 S CB 1.615 64.659 63.200 -0.261 0.000 1.019 14 S HN 0.480 nan 8.310 nan 0.000 0.492 15 P HA 0.214 nan 4.420 nan 0.000 0.266 15 P C -0.067 176.754 177.300 -0.798 0.000 1.561 15 P CA -0.161 62.373 63.100 -0.944 0.000 1.089 15 P CB -0.088 31.081 31.700 -0.885 0.000 1.534 16 Y N 0.368 120.437 120.300 -0.384 0.000 2.200 16 Y HA 0.023 4.570 4.550 -0.004 0.000 0.290 16 Y C 1.591 177.322 175.900 -0.281 0.000 1.137 16 Y CA 1.007 58.982 58.100 -0.209 0.000 1.163 16 Y CB -0.287 38.131 38.460 -0.070 0.000 0.988 16 Y HN -0.117 nan 8.280 nan 0.000 0.518 17 V N 0.971 120.830 119.914 -0.091 0.000 2.716 17 V HA 0.408 4.526 4.120 -0.003 0.000 0.284 17 V C -1.369 174.679 176.094 -0.078 0.000 1.129 17 V CA -0.833 61.391 62.300 -0.126 0.000 0.926 17 V CB 0.627 32.374 31.823 -0.127 0.000 1.051 17 V HN 0.172 nan 8.190 nan 0.000 0.458 18 M N 6.065 125.635 119.600 -0.049 0.000 2.761 18 M HA 0.712 5.190 4.480 -0.003 0.000 0.305 18 M C -0.377 175.989 176.300 0.110 0.000 1.235 18 M CA -0.975 54.336 55.300 0.018 0.000 0.850 18 M CB 2.014 34.616 32.600 0.005 0.000 1.744 18 M HN 0.367 nan 8.290 nan 0.000 0.480 19 M N 1.647 121.299 119.600 0.086 0.000 2.200 19 M HA 0.229 4.707 4.480 -0.003 0.000 0.355 19 M C -0.334 176.024 176.300 0.095 0.000 1.283 19 M CA -0.267 55.063 55.300 0.050 0.000 1.124 19 M CB 0.340 32.888 32.600 -0.088 0.000 1.625 19 M HN 0.436 nan 8.290 nan 0.000 0.463 20 K N 2.557 123.000 120.400 0.073 0.000 2.447 20 K HA -0.028 4.290 4.320 -0.003 0.000 0.281 20 K C 0.680 177.368 176.600 0.146 0.000 1.031 20 K CA 0.304 56.649 56.287 0.097 0.000 1.019 20 K CB 0.527 33.050 32.500 0.038 0.000 0.918 20 K HN 0.310 nan 8.250 nan 0.000 0.476 21 K N 1.764 122.229 120.400 0.108 0.000 2.259 21 K HA -0.230 4.088 4.320 -0.003 0.000 0.206 21 K C 0.585 177.204 176.600 0.031 0.000 1.044 21 K CA 2.038 58.373 56.287 0.081 0.000 0.931 21 K CB -0.365 32.170 32.500 0.058 0.000 0.726 21 K HN 0.722 nan 8.250 nan 0.000 0.467 22 N N -0.525 118.178 118.700 0.005 0.000 2.365 22 N HA 0.035 4.773 4.740 -0.003 0.000 0.257 22 N C 0.659 176.097 175.510 -0.119 0.000 1.287 22 N CA -0.071 52.932 53.050 -0.078 0.000 0.882 22 N CB -0.531 37.929 38.487 -0.045 0.000 1.250 22 N HN 0.426 nan 8.380 nan 0.000 0.507 23 H N 1.773 120.808 119.070 -0.057 0.000 2.321 23 H HA -0.205 4.349 4.556 -0.003 0.000 0.295 23 H C 1.643 176.920 175.328 -0.085 0.000 1.102 23 H CA 2.186 58.172 56.048 -0.103 0.000 1.266 23 H CB -0.263 29.416 29.762 -0.137 0.000 1.363 23 H HN 0.256 nan 8.280 nan 0.000 0.492 24 E N 1.145 121.005 120.200 -0.567 0.000 2.169 24 E HA -0.286 4.062 4.350 -0.003 0.000 0.202 24 E C 2.041 178.580 176.600 -0.102 0.000 1.016 24 E CA 2.074 58.330 56.400 -0.240 0.000 0.817 24 E CB -0.658 28.864 29.700 -0.296 0.000 0.736 24 E HN 0.709 nan 8.360 nan 0.000 0.462 25 M N 0.241 119.776 119.600 -0.109 0.000 2.476 25 M HA 0.175 4.653 4.480 -0.003 0.000 0.262 25 M C 1.139 177.412 176.300 -0.045 0.000 1.111 25 M CA 0.277 55.538 55.300 -0.064 0.000 1.127 25 M CB 0.155 32.718 32.600 -0.061 0.000 1.376 25 M HN -0.069 nan 8.290 nan 0.000 0.465 26 L N 0.256 121.451 121.223 -0.046 0.000 2.468 26 L HA 0.238 4.576 4.340 -0.003 0.000 0.254 26 L C 0.469 177.312 176.870 -0.045 0.000 1.171 26 L CA -0.375 54.440 54.840 -0.042 0.000 0.809 26 L CB 0.354 42.386 42.059 -0.046 0.000 1.155 26 L HN 0.018 nan 8.230 nan 0.000 0.473 27 E N -0.243 119.929 120.200 -0.047 0.000 2.256 27 E HA 0.392 4.740 4.350 -0.003 0.000 0.267 27 E C 0.277 176.846 176.600 -0.051 0.000 0.892 27 E CA 0.267 56.641 56.400 -0.043 0.000 0.775 27 E CB 1.869 31.552 29.700 -0.027 0.000 1.207 27 E HN 0.694 nan 8.360 nan 0.000 0.420 28 G N 3.413 112.193 108.800 -0.034 0.000 2.684 28 G HA2 -0.458 3.500 3.960 -0.003 0.000 0.342 28 G HA3 -0.458 3.500 3.960 -0.003 0.000 0.342 28 G C 1.050 175.958 174.900 0.012 0.000 1.316 28 G CA 1.017 46.117 45.100 -0.001 0.000 0.994 28 G HN 0.603 nan 8.290 nan 0.000 0.541 29 N N 1.218 119.938 118.700 0.033 0.000 2.258 29 N HA -0.056 4.682 4.740 -0.003 0.000 0.187 29 N C 2.003 177.550 175.510 0.062 0.000 1.012 29 N CA 1.586 54.689 53.050 0.088 0.000 0.870 29 N CB -0.102 38.372 38.487 -0.022 0.000 0.977 29 N HN 0.582 nan 8.380 nan 0.000 0.434 30 E N 0.037 120.226 120.200 -0.018 0.000 2.418 30 E HA -0.029 4.320 4.350 -0.003 0.000 0.197 30 E C 1.373 177.910 176.600 -0.104 0.000 1.026 30 E CA 0.249 56.631 56.400 -0.030 0.000 0.862 30 E CB 0.070 29.753 29.700 -0.027 0.000 0.799 30 E HN 0.467 nan 8.360 nan 0.000 0.518 31 R N -0.333 119.995 120.500 -0.287 0.000 2.235 31 R HA -0.019 4.319 4.340 -0.003 0.000 0.213 31 R C 0.275 176.179 176.300 -0.660 0.000 1.059 31 R CA 0.719 56.494 56.100 -0.542 0.000 0.997 31 R CB 0.123 29.876 30.300 -0.912 0.000 0.884 31 R HN 0.102 nan 8.270 nan 0.000 0.462 32 Y N -0.046 120.269 120.300 0.026 0.000 2.662 32 Y HA 0.401 4.949 4.550 -0.003 0.000 0.335 32 Y C -0.133 175.780 175.900 0.021 0.000 1.066 32 Y CA -1.530 56.574 58.100 0.006 0.000 1.116 32 Y CB 1.447 39.894 38.460 -0.023 0.000 1.308 32 Y HN -0.042 nan 8.280 nan 0.000 0.502 33 E N -0.604 119.693 120.200 0.161 0.000 2.409 33 E HA 0.689 5.037 4.350 -0.003 0.000 0.280 33 E C -0.797 175.635 176.600 -0.280 0.000 1.079 33 E CA -0.969 55.471 56.400 0.068 0.000 0.840 33 E CB 1.940 31.784 29.700 0.240 0.000 1.309 33 E HN 1.075 nan 8.360 nan 0.000 0.447 34 G N -0.046 108.203 108.800 -0.919 0.000 2.346 34 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.294 34 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.294 34 G C -0.605 173.209 174.900 -1.810 0.000 1.294 34 G CA -0.286 43.625 45.100 -1.981 0.000 0.962 34 G HN 0.632 nan 8.290 nan 0.000 0.508 35 Y N 0.080 119.424 120.300 -1.593 0.000 2.049 35 Y HA -0.129 4.419 4.550 -0.003 0.000 0.277 35 Y C 3.174 178.924 175.900 -0.249 0.000 1.143 35 Y CA 3.266 60.960 58.100 -0.677 0.000 1.115 35 Y CB -0.568 37.823 38.460 -0.115 0.000 0.975 35 Y HN 0.576 nan 8.280 nan 0.000 0.487 36 C N -0.743 118.613 119.300 0.092 0.000 2.422 36 C HA -0.146 4.312 4.460 -0.003 0.000 0.279 36 C C 2.763 177.658 174.990 -0.158 0.000 1.305 36 C CA 0.931 59.934 59.018 -0.025 0.000 1.757 36 C CB -1.256 26.523 27.740 0.065 0.000 1.962 36 C HN 0.540 nan 8.230 nan 0.000 0.499 37 V N 0.992 120.807 119.914 -0.164 0.000 2.261 37 V HA -0.209 3.909 4.120 -0.003 0.000 0.246 37 V C 2.199 178.254 176.094 -0.065 0.000 1.047 37 V CA 2.249 64.498 62.300 -0.085 0.000 1.015 37 V CB -0.690 31.101 31.823 -0.053 0.000 0.642 37 V HN 0.443 nan 8.190 nan 0.000 0.446 38 D N -0.204 120.142 120.400 -0.090 0.000 2.149 38 D HA -0.147 4.491 4.640 -0.003 0.000 0.198 38 D C 1.961 178.188 176.300 -0.122 0.000 0.990 38 D CA 1.143 55.133 54.000 -0.016 0.000 0.839 38 D CB -0.213 40.659 40.800 0.120 0.000 0.948 38 D HN 0.329 nan 8.370 nan 0.000 0.460 39 L N 1.088 122.151 121.223 -0.266 0.000 1.994 39 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 39 L C 2.210 178.929 176.870 -0.253 0.000 1.071 39 L CA 1.971 56.622 54.840 -0.315 0.000 0.745 39 L CB -0.956 40.818 42.059 -0.475 0.000 0.892 39 L HN -0.020 nan 8.230 nan 0.000 0.431 40 A N -0.200 122.471 122.820 -0.248 0.000 1.903 40 A HA -0.295 4.023 4.320 -0.003 0.000 0.219 40 A C 2.483 179.811 177.584 -0.425 0.000 1.191 40 A CA 2.585 54.427 52.037 -0.324 0.000 0.638 40 A CB -1.443 17.390 19.000 -0.278 0.000 0.823 40 A HN 0.653 nan 8.150 nan 0.000 0.451 41 A N -0.719 121.968 122.820 -0.222 0.000 1.908 41 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 41 A C 1.962 179.457 177.584 -0.148 0.000 1.181 41 A CA 1.840 53.810 52.037 -0.111 0.000 0.627 41 A CB -0.444 18.584 19.000 0.046 0.000 0.818 41 A HN 0.557 nan 8.150 nan 0.000 0.445 42 E N -0.065 120.062 120.200 -0.120 0.000 2.047 42 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 42 E C 2.124 178.693 176.600 -0.051 0.000 0.987 42 E CA 0.992 57.372 56.400 -0.033 0.000 0.799 42 E CB -0.436 29.242 29.700 -0.037 0.000 0.752 42 E HN 0.570 nan 8.360 nan 0.000 0.449 43 I N 1.475 121.929 120.570 -0.193 0.000 2.127 43 I HA -0.243 3.925 4.170 -0.003 0.000 0.241 43 I C 2.545 178.384 176.117 -0.463 0.000 1.075 43 I CA 1.264 62.431 61.300 -0.221 0.000 1.334 43 I CB -1.577 36.314 38.000 -0.182 0.000 1.040 43 I HN -0.036 nan 8.210 nan 0.000 0.405 44 A N 0.795 123.133 122.820 -0.803 0.000 1.917 44 A HA -0.286 4.032 4.320 -0.003 0.000 0.219 44 A C 2.487 179.614 177.584 -0.760 0.000 1.182 44 A CA 2.286 53.451 52.037 -1.454 0.000 0.633 44 A CB -0.675 17.680 19.000 -1.074 0.000 0.819 44 A HN 0.448 nan 8.150 nan 0.000 0.448 45 K N -1.445 118.740 120.400 -0.357 0.000 2.002 45 K HA -0.230 4.088 4.320 -0.003 0.000 0.209 45 K C 1.981 178.462 176.600 -0.199 0.000 1.048 45 K CA 1.842 58.006 56.287 -0.205 0.000 0.930 45 K CB -0.333 32.087 32.500 -0.132 0.000 0.714 45 K HN 0.613 nan 8.250 nan 0.000 0.438 46 H N -0.483 118.474 119.070 -0.189 0.000 2.319 46 H HA -0.099 4.456 4.556 -0.003 0.000 0.299 46 H C 1.876 177.147 175.328 -0.094 0.000 1.092 46 H CA 2.037 58.015 56.048 -0.116 0.000 1.302 46 H CB -0.130 29.577 29.762 -0.092 0.000 1.373 46 H HN 0.284 nan 8.280 nan 0.000 0.497 47 C N 0.506 119.799 119.300 -0.012 0.000 2.573 47 C HA 0.315 4.773 4.460 -0.003 0.000 0.273 47 C C 1.413 176.437 174.990 0.055 0.000 1.346 47 C CA 0.307 59.366 59.018 0.068 0.000 1.702 47 C CB -1.269 26.610 27.740 0.233 0.000 1.751 47 C HN 0.818 nan 8.230 nan 0.000 0.583 48 G N 2.169 110.924 108.800 -0.074 0.000 2.372 48 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.290 48 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.290 48 G C -0.410 174.541 174.900 0.085 0.000 0.965 48 G CA 0.747 45.828 45.100 -0.032 0.000 1.263 48 G HN 0.822 nan 8.290 nan 0.000 0.498 49 F N -1.926 118.053 119.950 0.049 0.000 2.613 49 F HA 0.859 5.384 4.527 -0.003 0.000 0.314 49 F C -0.269 175.622 175.800 0.152 0.000 1.075 49 F CA -2.664 55.379 58.000 0.071 0.000 0.945 49 F CB 1.247 40.276 39.000 0.049 0.000 1.310 49 F HN 0.032 nan 8.300 nan 0.000 0.467 50 K N 1.725 122.440 120.400 0.525 0.000 2.130 50 K HA 0.490 4.809 4.320 -0.003 0.000 0.268 50 K C -1.484 175.448 176.600 0.553 0.000 0.983 50 K CA -0.638 55.894 56.287 0.409 0.000 0.893 50 K CB 1.804 34.408 32.500 0.173 0.000 1.066 50 K HN 0.902 nan 8.250 nan 0.000 0.450 51 Y N -1.435 119.000 120.300 0.225 0.000 2.677 51 Y HA 0.572 5.120 4.550 -0.003 0.000 0.334 51 Y C -1.097 174.860 175.900 0.095 0.000 1.154 51 Y CA -1.404 56.800 58.100 0.173 0.000 1.070 51 Y CB 1.726 40.356 38.460 0.282 0.000 1.294 51 Y HN 0.327 nan 8.280 nan 0.000 0.475 52 K N 2.436 122.903 120.400 0.110 0.000 2.637 52 K HA 0.415 4.733 4.320 -0.003 0.000 0.248 52 K C -1.826 174.836 176.600 0.104 0.000 0.971 52 K CA -0.500 55.797 56.287 0.017 0.000 0.858 52 K CB 1.303 33.810 32.500 0.013 0.000 1.170 52 K HN 0.860 nan 8.250 nan 0.000 0.443 53 L N 3.049 124.344 121.223 0.121 0.000 2.453 53 L HA 0.214 4.552 4.340 -0.003 0.000 0.272 53 L C -0.132 176.739 176.870 0.000 0.000 1.182 53 L CA 0.326 55.209 54.840 0.072 0.000 0.858 53 L CB 0.929 43.013 42.059 0.041 0.000 1.120 53 L HN 0.658 nan 8.230 nan 0.000 0.474 54 T N 3.629 118.140 114.554 -0.071 0.000 3.031 54 T HA 0.407 4.755 4.350 -0.003 0.000 0.305 54 T C -0.207 174.414 174.700 -0.131 0.000 0.985 54 T CA -0.561 61.498 62.100 -0.068 0.000 1.008 54 T CB 1.334 70.184 68.868 -0.031 0.000 1.005 54 T HN 0.166 nan 8.240 nan 0.000 0.444 55 I N 3.087 123.570 120.570 -0.145 0.000 2.533 55 I HA 0.113 4.281 4.170 -0.003 0.000 0.284 55 I C 1.166 177.221 176.117 -0.103 0.000 1.109 55 I CA -0.565 60.639 61.300 -0.159 0.000 1.412 55 I CB 0.519 38.437 38.000 -0.138 0.000 1.396 55 I HN 0.417 nan 8.210 nan 0.000 0.543 56 V N 7.820 127.662 119.914 -0.119 0.000 2.681 56 V HA 0.009 4.127 4.120 -0.003 0.000 0.306 56 V C 1.685 177.742 176.094 -0.062 0.000 1.077 56 V CA 0.946 63.192 62.300 -0.089 0.000 1.224 56 V CB 0.939 32.694 31.823 -0.113 0.000 0.879 56 V HN 1.043 nan 8.190 nan 0.000 0.494 57 G N 5.057 113.836 108.800 -0.034 0.000 2.505 57 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.220 57 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.220 57 G C 0.781 175.670 174.900 -0.019 0.000 1.145 57 G CA 1.085 46.174 45.100 -0.019 0.000 0.761 57 G HN 1.051 nan 8.290 nan 0.000 0.571 58 D N -1.108 119.281 120.400 -0.018 0.000 2.340 58 D HA 0.266 4.904 4.640 -0.003 0.000 0.217 58 D C 1.689 177.969 176.300 -0.033 0.000 1.081 58 D CA 0.381 54.373 54.000 -0.013 0.000 0.842 58 D CB -0.629 40.175 40.800 0.007 0.000 0.934 58 D HN 0.450 nan 8.370 nan 0.000 0.511 59 G N 0.532 109.290 108.800 -0.070 0.000 2.233 59 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.270 59 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.270 59 G C 0.062 174.878 174.900 -0.140 0.000 1.011 59 G CA 0.331 45.361 45.100 -0.116 0.000 0.762 59 G HN 0.318 nan 8.290 nan 0.000 0.511 60 K N -1.007 119.335 120.400 -0.098 0.000 2.130 60 K HA 0.488 4.806 4.320 -0.003 0.000 0.268 60 K C 0.816 177.365 176.600 -0.084 0.000 0.983 60 K CA -0.875 55.390 56.287 -0.036 0.000 0.893 60 K CB 1.067 33.591 32.500 0.041 0.000 1.066 60 K HN 0.116 nan 8.250 nan 0.000 0.450 61 Y N 0.475 120.791 120.300 0.027 0.000 2.130 61 Y HA -0.004 4.544 4.550 -0.003 0.000 0.287 61 Y C 1.355 177.295 175.900 0.066 0.000 1.124 61 Y CA 1.577 59.691 58.100 0.025 0.000 1.118 61 Y CB 0.379 38.848 38.460 0.015 0.000 0.994 61 Y HN 0.800 nan 8.280 nan 0.000 0.497 62 G N -0.815 108.156 108.800 0.285 0.000 2.864 62 G HA2 0.480 4.438 3.960 -0.003 0.000 0.223 62 G HA3 0.480 4.438 3.960 -0.003 0.000 0.223 62 G C -1.549 173.583 174.900 0.388 0.000 3.561 62 G CA -0.274 45.007 45.100 0.302 0.000 0.548 62 G HN 0.395 nan 8.290 nan 0.000 0.377 63 A N 2.211 125.217 122.820 0.309 0.000 2.354 63 A HA 0.966 5.284 4.320 -0.003 0.000 0.321 63 A C -0.170 177.367 177.584 -0.078 0.000 1.125 63 A CA -0.952 51.174 52.037 0.148 0.000 0.799 63 A CB 1.893 20.929 19.000 0.061 0.000 1.293 63 A HN 0.583 nan 8.150 nan 0.000 0.452 64 R N 1.596 121.777 120.500 -0.530 0.000 2.343 64 R HA 0.194 4.532 4.340 -0.003 0.000 0.320 64 R C -1.330 174.692 176.300 -0.463 0.000 0.956 64 R CA -0.426 55.099 56.100 -0.958 0.000 0.836 64 R CB 1.168 30.341 30.300 -1.879 0.000 1.151 64 R HN 0.953 nan 8.270 nan 0.000 0.450 65 D N 3.024 123.234 120.400 -0.316 0.000 2.425 65 D HA 0.041 4.679 4.640 -0.003 0.000 0.247 65 D C 0.822 177.018 176.300 -0.174 0.000 1.147 65 D CA 0.256 54.147 54.000 -0.181 0.000 0.879 65 D CB 1.542 42.275 40.800 -0.112 0.000 1.179 65 D HN 0.615 nan 8.370 nan 0.000 0.456 66 A N 4.890 127.634 122.820 -0.126 0.000 1.883 66 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 66 A C 1.624 179.160 177.584 -0.079 0.000 1.186 66 A CA 1.478 53.455 52.037 -0.100 0.000 0.624 66 A CB -0.130 18.827 19.000 -0.072 0.000 0.822 66 A HN 0.658 nan 8.150 nan 0.000 0.444 67 D N -0.634 119.727 120.400 -0.065 0.000 2.096 67 D HA -0.093 4.545 4.640 -0.003 0.000 0.207 67 D C 2.400 178.669 176.300 -0.051 0.000 0.976 67 D CA 2.547 56.517 54.000 -0.049 0.000 0.875 67 D CB -1.220 39.557 40.800 -0.039 0.000 1.009 67 D HN 0.526 nan 8.370 nan 0.000 0.449 68 T N -0.765 113.758 114.554 -0.052 0.000 2.849 68 T HA -0.248 4.100 4.350 -0.003 0.000 0.270 68 T C 1.264 175.932 174.700 -0.053 0.000 1.066 68 T CA 2.015 64.087 62.100 -0.047 0.000 1.130 68 T CB -0.229 68.611 68.868 -0.047 0.000 0.864 68 T HN 0.351 nan 8.240 nan 0.000 0.481 69 K N -0.329 120.017 120.400 -0.090 0.000 3.209 69 K HA -0.137 4.181 4.320 -0.003 0.000 0.289 69 K C -0.768 175.764 176.600 -0.113 0.000 1.191 69 K CA 0.477 56.688 56.287 -0.127 0.000 0.851 69 K CB -1.545 30.918 32.500 -0.061 0.000 1.242 69 K HN 0.469 nan 8.250 nan 0.000 0.480 70 I N 1.385 121.911 120.570 -0.074 0.000 2.365 70 I HA 0.179 4.347 4.170 -0.003 0.000 0.291 70 I C 0.570 176.726 176.117 0.066 0.000 1.004 70 I CA -0.208 61.126 61.300 0.058 0.000 1.311 70 I CB 0.216 38.221 38.000 0.007 0.000 1.401 70 I HN 0.108 nan 8.210 nan 0.000 0.491 71 W N 6.330 127.795 121.300 0.276 0.000 2.287 71 W HA 0.198 4.856 4.660 -0.003 0.000 0.313 71 W C 0.873 177.514 176.519 0.204 0.000 1.267 71 W CA -0.152 57.303 57.345 0.183 0.000 1.201 71 W CB 0.424 29.928 29.460 0.074 0.000 1.196 71 W HN 0.567 nan 8.180 nan 0.000 0.536 72 N N 1.768 120.669 118.700 0.334 0.000 2.620 72 N HA 0.701 5.439 4.740 -0.003 0.000 0.307 72 N C 1.017 176.649 175.510 0.204 0.000 1.316 72 N CA 0.136 53.319 53.050 0.222 0.000 0.931 72 N CB -0.721 37.842 38.487 0.127 0.000 1.116 72 N HN 0.602 nan 8.380 nan 0.000 0.573 73 G N -0.383 108.489 108.800 0.120 0.000 2.578 73 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.313 73 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.313 73 G C 0.810 175.733 174.900 0.039 0.000 1.324 73 G CA 1.125 46.263 45.100 0.063 0.000 0.955 73 G HN 0.668 nan 8.290 nan 0.000 0.541 74 M N -0.792 118.806 119.600 -0.004 0.000 2.175 74 M HA -0.081 4.397 4.480 -0.003 0.000 0.264 74 M C 2.830 179.093 176.300 -0.062 0.000 1.063 74 M CA 1.781 57.056 55.300 -0.042 0.000 1.119 74 M CB -0.506 32.057 32.600 -0.061 0.000 1.377 74 M HN 0.352 nan 8.290 nan 0.000 0.415 75 V N 0.348 120.239 119.914 -0.040 0.000 2.233 75 V HA -0.223 3.896 4.120 -0.003 0.000 0.247 75 V C 2.606 178.573 176.094 -0.211 0.000 1.050 75 V CA 2.298 64.493 62.300 -0.176 0.000 1.010 75 V CB -1.773 29.939 31.823 -0.184 0.000 0.637 75 V HN 0.625 nan 8.190 nan 0.000 0.444 76 G N -0.442 108.349 108.800 -0.015 0.000 2.469 76 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.220 76 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.220 76 G C 1.453 176.321 174.900 -0.053 0.000 1.136 76 G CA 0.944 46.055 45.100 0.018 0.000 0.759 76 G HN 0.536 nan 8.290 nan 0.000 0.562 77 E N 0.080 120.268 120.200 -0.020 0.000 2.038 77 E HA -0.108 4.240 4.350 -0.003 0.000 0.195 77 E C 2.660 179.198 176.600 -0.104 0.000 1.000 77 E CA 0.726 57.112 56.400 -0.023 0.000 0.803 77 E CB -0.367 29.310 29.700 -0.039 0.000 0.750 77 E HN 0.272 nan 8.360 nan 0.000 0.448 78 L N 0.652 121.769 121.223 -0.176 0.000 1.989 78 L HA -0.150 4.188 4.340 -0.003 0.000 0.211 78 L C 2.627 179.333 176.870 -0.274 0.000 1.071 78 L CA 1.145 55.856 54.840 -0.215 0.000 0.749 78 L CB -1.485 40.416 42.059 -0.263 0.000 0.890 78 L HN -0.024 nan 8.230 nan 0.000 0.431 79 V N -1.518 118.138 119.914 -0.430 0.000 2.568 79 V HA -0.260 3.858 4.120 -0.003 0.000 0.253 79 V C 0.986 176.697 176.094 -0.639 0.000 1.072 79 V CA 1.236 63.157 62.300 -0.632 0.000 1.084 79 V CB -0.722 30.533 31.823 -0.946 0.000 0.676 79 V HN 0.386 nan 8.190 nan 0.000 0.469 80 Y N -0.020 120.256 120.300 -0.039 0.000 2.781 80 Y HA 0.562 5.110 4.550 -0.003 0.000 0.326 80 Y C 1.544 177.427 175.900 -0.028 0.000 1.019 80 Y CA -0.652 57.437 58.100 -0.018 0.000 1.372 80 Y CB 0.077 38.541 38.460 0.007 0.000 1.260 80 Y HN 0.193 nan 8.280 nan 0.000 0.546 81 G N 0.432 109.242 108.800 0.016 0.000 2.212 81 G HA2 -0.444 3.514 3.960 -0.003 0.000 0.267 81 G HA3 -0.444 3.514 3.960 -0.003 0.000 0.267 81 G C 1.394 176.294 174.900 -0.000 0.000 1.002 81 G CA 1.083 46.182 45.100 -0.003 0.000 0.729 81 G HN 0.427 nan 8.290 nan 0.000 0.517 82 K N -0.221 120.184 120.400 0.009 0.000 2.186 82 K HA 0.553 4.871 4.320 -0.003 0.000 0.202 82 K C 1.391 177.976 176.600 -0.025 0.000 1.052 82 K CA 1.444 57.734 56.287 0.005 0.000 0.965 82 K CB 0.154 32.671 32.500 0.028 0.000 0.746 82 K HN 0.892 nan 8.250 nan 0.000 0.457 83 A N -0.427 122.362 122.820 -0.051 0.000 2.515 83 A HA 0.389 4.707 4.320 -0.003 0.000 0.296 83 A C -0.607 176.921 177.584 -0.095 0.000 1.094 83 A CA -0.719 51.277 52.037 -0.068 0.000 0.718 83 A CB 1.150 20.108 19.000 -0.071 0.000 1.307 83 A HN 0.025 nan 8.150 nan 0.000 0.408 84 D N -0.108 120.228 120.400 -0.107 0.000 2.262 84 D HA 0.164 4.802 4.640 -0.003 0.000 0.212 84 D C 0.295 176.500 176.300 -0.158 0.000 0.964 84 D CA 1.312 55.228 54.000 -0.141 0.000 0.875 84 D CB 0.605 41.300 40.800 -0.175 0.000 0.996 84 D HN 0.493 nan 8.370 nan 0.000 0.497 85 I N -0.585 119.899 120.570 -0.143 0.000 2.918 85 I HA 0.480 4.648 4.170 -0.003 0.000 0.301 85 I C -2.034 174.022 176.117 -0.102 0.000 1.312 85 I CA -0.924 60.297 61.300 -0.131 0.000 1.007 85 I CB 2.308 40.224 38.000 -0.141 0.000 1.281 85 I HN -0.188 nan 8.210 nan 0.000 0.440 86 A N 7.812 130.575 122.820 -0.096 0.000 2.332 86 A HA 0.726 5.044 4.320 -0.003 0.000 0.300 86 A C -1.131 176.426 177.584 -0.045 0.000 1.153 86 A CA -0.443 51.548 52.037 -0.077 0.000 0.764 86 A CB 0.660 19.606 19.000 -0.091 0.000 1.174 86 A HN 0.555 nan 8.150 nan 0.000 0.467 87 I N 2.602 123.137 120.570 -0.058 0.000 2.371 87 I HA 0.636 4.804 4.170 -0.003 0.000 0.282 87 I C 0.332 176.414 176.117 -0.059 0.000 1.031 87 I CA 0.032 61.287 61.300 -0.075 0.000 1.180 87 I CB 1.138 39.062 38.000 -0.127 0.000 1.336 87 I HN 0.802 nan 8.210 nan 0.000 0.467 88 A N 7.012 129.844 122.820 0.020 0.000 2.483 88 A HA 0.653 4.971 4.320 -0.003 0.000 0.294 88 A C -2.809 174.831 177.584 0.093 0.000 1.077 88 A CA -0.943 51.106 52.037 0.021 0.000 0.633 88 A CB 0.850 19.838 19.000 -0.022 0.000 1.318 88 A HN 0.364 nan 8.150 nan 0.000 0.455 89 P HA 0.245 nan 4.420 nan 0.000 0.232 89 P C -0.759 176.175 177.300 -0.611 0.000 1.738 89 P CA 0.221 62.772 63.100 -0.915 0.000 0.948 89 P CB -0.363 30.323 31.700 -1.690 0.000 1.943 90 L N 0.887 122.104 121.223 -0.009 0.000 2.315 90 L HA 0.138 4.476 4.340 -0.003 0.000 0.283 90 L C 0.545 177.515 176.870 0.166 0.000 1.089 90 L CA 0.045 54.988 54.840 0.172 0.000 0.833 90 L CB 0.499 42.814 42.059 0.427 0.000 1.170 90 L HN 0.063 nan 8.230 nan 0.000 0.442 91 T N 5.346 119.945 114.554 0.074 0.000 2.870 91 T HA 0.221 4.569 4.350 -0.003 0.000 0.300 91 T C 0.490 174.972 174.700 -0.364 0.000 0.989 91 T CA -0.137 61.935 62.100 -0.048 0.000 1.139 91 T CB 0.284 69.115 68.868 -0.062 0.000 0.920 91 T HN 0.304 nan 8.240 nan 0.000 0.537 92 I N 4.801 124.986 120.570 -0.643 0.000 2.389 92 I HA 0.141 4.309 4.170 -0.003 0.000 0.295 92 I C 1.214 177.039 176.117 -0.488 0.000 1.117 92 I CA -0.259 60.392 61.300 -1.083 0.000 1.317 92 I CB -0.316 37.152 38.000 -0.887 0.000 1.431 92 I HN 0.666 nan 8.210 nan 0.000 0.521 93 T N 2.475 116.860 114.554 -0.283 0.000 2.940 93 T HA 0.331 4.679 4.350 -0.003 0.000 0.288 93 T C 0.708 175.420 174.700 0.019 0.000 1.033 93 T CA -0.899 61.154 62.100 -0.077 0.000 1.033 93 T CB 2.255 71.128 68.868 0.009 0.000 1.079 93 T HN 0.316 nan 8.240 nan 0.000 0.496 94 L N 2.933 124.168 121.223 0.021 0.000 1.970 94 L HA -0.057 4.281 4.340 -0.003 0.000 0.212 94 L C 2.791 179.722 176.870 0.102 0.000 1.071 94 L CA 2.639 57.508 54.840 0.048 0.000 0.751 94 L CB -1.282 40.793 42.059 0.027 0.000 0.889 94 L HN 0.806 nan 8.230 nan 0.000 0.432 95 V N -1.879 118.116 119.914 0.136 0.000 2.453 95 V HA -0.307 3.811 4.120 -0.003 0.000 0.252 95 V C 2.572 178.834 176.094 0.281 0.000 1.068 95 V CA 2.186 64.624 62.300 0.229 0.000 1.070 95 V CB -1.032 30.954 31.823 0.272 0.000 0.664 95 V HN 0.533 nan 8.190 nan 0.000 0.461 96 R N 0.122 120.758 120.500 0.227 0.000 2.093 96 R HA -0.035 4.303 4.340 -0.003 0.000 0.224 96 R C 2.392 178.723 176.300 0.051 0.000 1.101 96 R CA 1.314 57.467 56.100 0.088 0.000 0.979 96 R CB -0.357 30.106 30.300 0.272 0.000 0.877 96 R HN 0.582 nan 8.270 nan 0.000 0.441 97 E N 1.333 121.637 120.200 0.174 0.000 2.333 97 E HA -0.181 4.167 4.350 -0.003 0.000 0.198 97 E C 1.122 177.742 176.600 0.034 0.000 1.007 97 E CA 1.242 57.733 56.400 0.151 0.000 0.845 97 E CB 0.103 29.885 29.700 0.138 0.000 0.766 97 E HN 0.338 nan 8.360 nan 0.000 0.507 98 E N -0.923 119.293 120.200 0.027 0.000 2.285 98 E HA -0.078 4.270 4.350 -0.003 0.000 0.194 98 E C 1.774 178.342 176.600 -0.053 0.000 0.997 98 E CA 1.117 57.526 56.400 0.014 0.000 0.845 98 E CB 0.380 30.125 29.700 0.075 0.000 0.782 98 E HN 0.368 nan 8.360 nan 0.000 0.491 99 V N -1.426 118.384 119.914 -0.174 0.000 3.570 99 V HA 0.236 4.354 4.120 -0.003 0.000 0.257 99 V C 0.477 176.366 176.094 -0.341 0.000 1.272 99 V CA -0.310 61.813 62.300 -0.294 0.000 1.079 99 V CB -0.116 31.366 31.823 -0.569 0.000 0.829 99 V HN 0.107 nan 8.190 nan 0.000 0.454 100 I N -2.818 117.547 120.570 -0.341 0.000 3.191 100 I HA 0.767 4.935 4.170 -0.003 0.000 0.313 100 I C -1.496 174.445 176.117 -0.292 0.000 1.193 100 I CA -0.928 60.162 61.300 -0.350 0.000 0.968 100 I CB 1.541 39.254 38.000 -0.478 0.000 1.262 100 I HN -0.209 nan 8.210 nan 0.000 0.456 101 D N 2.056 122.292 120.400 -0.273 0.000 2.210 101 D HA 0.445 5.084 4.640 -0.003 0.000 0.249 101 D C -1.327 174.827 176.300 -0.243 0.000 1.078 101 D CA 0.423 54.319 54.000 -0.174 0.000 0.875 101 D CB 1.337 42.074 40.800 -0.105 0.000 1.175 101 D HN 0.312 nan 8.370 nan 0.000 0.440 102 F N 1.056 120.985 119.950 -0.034 0.000 2.467 102 F HA 0.176 4.701 4.527 -0.003 0.000 0.336 102 F C 1.107 176.911 175.800 0.008 0.000 1.123 102 F CA -0.812 57.183 58.000 -0.008 0.000 0.964 102 F CB 1.370 40.362 39.000 -0.013 0.000 1.136 102 F HN 0.132 nan 8.300 nan 0.000 0.447 103 S N 3.487 119.343 115.700 0.261 0.000 2.617 103 S HA 0.352 4.820 4.470 -0.003 0.000 0.259 103 S C 0.165 174.861 174.600 0.160 0.000 1.301 103 S CA -0.980 57.322 58.200 0.171 0.000 0.984 103 S CB 0.568 63.866 63.200 0.164 0.000 0.954 103 S HN 0.387 nan 8.310 nan 0.000 0.572 104 K N 1.745 122.205 120.400 0.099 0.000 2.336 104 K HA 0.281 4.599 4.320 -0.003 0.000 0.262 104 K C -2.215 174.424 176.600 0.064 0.000 0.992 104 K CA -1.864 54.454 56.287 0.051 0.000 0.927 104 K CB -0.641 31.877 32.500 0.030 0.000 0.956 104 K HN 0.565 nan 8.250 nan 0.000 0.495 105 P HA -0.026 nan 4.420 nan 0.000 0.267 105 P C 0.006 177.311 177.300 0.010 0.000 1.200 105 P CA 0.153 63.194 63.100 -0.098 0.000 0.772 105 P CB 0.162 31.729 31.700 -0.222 0.000 0.855 106 F N -0.028 119.965 119.950 0.071 0.000 2.678 106 F HA 0.590 5.115 4.527 -0.003 0.000 0.305 106 F C 0.369 176.247 175.800 0.129 0.000 1.090 106 F CA -0.656 57.415 58.000 0.119 0.000 1.272 106 F CB 0.298 39.409 39.000 0.185 0.000 1.060 106 F HN 0.113 nan 8.300 nan 0.000 0.576 107 M N 0.816 120.224 119.600 -0.321 0.000 2.346 107 M HA 0.385 4.863 4.480 -0.003 0.000 0.287 107 M C -1.644 174.377 176.300 -0.464 0.000 1.100 107 M CA -0.113 55.003 55.300 -0.307 0.000 0.950 107 M CB 1.880 34.312 32.600 -0.279 0.000 1.815 107 M HN -0.052 nan 8.290 nan 0.000 0.497 108 S N 4.644 120.133 115.700 -0.352 0.000 2.608 108 S HA 0.962 5.430 4.470 -0.003 0.000 0.291 108 S C -0.999 173.363 174.600 -0.397 0.000 1.146 108 S CA -0.797 57.185 58.200 -0.364 0.000 1.043 108 S CB 1.498 64.555 63.200 -0.238 0.000 1.037 108 S HN 0.656 nan 8.310 nan 0.000 0.520 109 L N -1.341 119.642 121.223 -0.400 0.000 2.775 109 L HA 1.028 5.366 4.340 -0.003 0.000 0.263 109 L C -0.510 176.179 176.870 -0.302 0.000 1.017 109 L CA -0.979 53.652 54.840 -0.348 0.000 0.891 109 L CB 1.388 43.192 42.059 -0.424 0.000 1.482 109 L HN 0.775 nan 8.230 nan 0.000 0.410 110 G N 0.174 108.821 108.800 -0.255 0.000 2.687 110 G HA2 0.671 4.629 3.960 -0.003 0.000 0.291 110 G HA3 0.671 4.629 3.960 -0.003 0.000 0.291 110 G C -1.450 173.289 174.900 -0.269 0.000 1.420 110 G CA -1.015 43.919 45.100 -0.277 0.000 0.796 110 G HN 0.666 nan 8.290 nan 0.000 0.485 111 I N 1.449 121.801 120.570 -0.364 0.000 2.474 111 I HA 0.413 4.581 4.170 -0.003 0.000 0.287 111 I C 0.735 176.735 176.117 -0.196 0.000 1.048 111 I CA -0.084 61.018 61.300 -0.330 0.000 1.383 111 I CB 1.465 39.129 38.000 -0.559 0.000 1.412 111 I HN 0.618 nan 8.210 nan 0.000 0.531 112 S N 6.061 121.693 115.700 -0.114 0.000 2.697 112 S HA 0.695 5.163 4.470 -0.003 0.000 0.289 112 S C -0.762 173.822 174.600 -0.026 0.000 1.149 112 S CA -0.963 57.207 58.200 -0.050 0.000 0.850 112 S CB 1.776 64.955 63.200 -0.034 0.000 1.151 112 S HN 0.404 nan 8.310 nan 0.000 0.491 113 I N 1.332 121.896 120.570 -0.010 0.000 2.359 113 I HA 0.386 4.554 4.170 -0.003 0.000 0.294 113 I C -0.256 175.871 176.117 0.016 0.000 0.987 113 I CA -0.486 60.806 61.300 -0.015 0.000 1.225 113 I CB 1.667 39.645 38.000 -0.036 0.000 1.366 113 I HN 0.661 nan 8.210 nan 0.000 0.466 114 M N 8.791 128.416 119.600 0.041 0.000 2.480 114 M HA 0.456 4.934 4.480 -0.003 0.000 0.320 114 M C -0.715 175.623 176.300 0.063 0.000 1.141 114 M CA -0.555 54.795 55.300 0.084 0.000 1.102 114 M CB 0.250 32.953 32.600 0.173 0.000 1.249 114 M HN 0.546 nan 8.290 nan 0.000 0.446 115 I N -0.084 120.508 120.570 0.037 0.000 2.577 115 I HA 0.488 4.656 4.170 -0.003 0.000 0.300 115 I C -0.317 175.824 176.117 0.041 0.000 0.990 115 I CA -0.957 60.359 61.300 0.028 0.000 1.283 115 I CB 1.128 39.137 38.000 0.015 0.000 1.411 115 I HN 0.577 nan 8.210 nan 0.000 0.515 116 K N 3.957 124.384 120.400 0.045 0.000 2.295 116 K HA 0.174 4.492 4.320 -0.003 0.000 0.270 116 K C -0.198 176.425 176.600 0.038 0.000 1.011 116 K CA -0.414 55.901 56.287 0.046 0.000 0.953 116 K CB 0.680 33.212 32.500 0.054 0.000 0.956 116 K HN 0.584 nan 8.250 nan 0.000 0.477 117 K N 1.810 122.230 120.400 0.035 0.000 2.504 117 K HA -0.114 4.204 4.320 -0.003 0.000 0.278 117 K C 0.586 177.202 176.600 0.026 0.000 1.025 117 K CA 1.404 57.708 56.287 0.029 0.000 1.093 117 K CB -0.019 32.497 32.500 0.027 0.000 0.873 117 K HN 0.972 nan 8.250 nan 0.000 0.483 118 G N 2.555 111.369 108.800 0.023 0.000 2.141 118 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.231 118 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.231 118 G C 0.092 175.005 174.900 0.020 0.000 0.984 118 G CA -0.009 45.103 45.100 0.020 0.000 0.660 118 G HN 0.562 nan 8.290 nan 0.000 0.525 119 T N 1.840 116.407 114.554 0.022 0.000 2.794 119 T HA 0.444 4.792 4.350 -0.003 0.000 0.296 119 T C -0.873 173.836 174.700 0.014 0.000 0.949 119 T CA -0.592 61.522 62.100 0.022 0.000 1.101 119 T CB 1.596 70.480 68.868 0.026 0.000 0.905 119 T HN -0.032 nan 8.240 nan 0.000 0.516 120 P HA -0.010 nan 4.420 nan 0.000 0.229 120 P C -0.189 177.111 177.300 -0.001 0.000 1.147 120 P CA 0.654 63.758 63.100 0.006 0.000 0.766 120 P CB -0.127 31.578 31.700 0.007 0.000 0.775 121 I N 0.238 120.807 120.570 -0.002 0.000 2.339 121 I HA 0.098 4.267 4.170 -0.003 0.000 0.290 121 I C 1.241 177.350 176.117 -0.014 0.000 0.994 121 I CA -0.098 61.193 61.300 -0.015 0.000 1.191 121 I CB 1.216 39.200 38.000 -0.027 0.000 1.343 121 I HN -0.050 nan 8.210 nan 0.000 0.458 122 E N 3.345 123.536 120.200 -0.017 0.000 2.541 122 E HA 0.267 4.615 4.350 -0.003 0.000 0.219 122 E C 0.153 176.744 176.600 -0.014 0.000 0.922 122 E CA -0.159 56.234 56.400 -0.011 0.000 1.095 122 E CB 0.530 30.225 29.700 -0.007 0.000 1.112 122 E HN 0.510 nan 8.360 nan 0.000 0.516 123 S N -0.644 115.041 115.700 -0.023 0.000 2.752 123 S HA 0.672 5.140 4.470 -0.003 0.000 0.284 123 S C 0.983 175.562 174.600 -0.035 0.000 1.189 123 S CA -0.434 57.753 58.200 -0.021 0.000 0.835 123 S CB 1.026 64.216 63.200 -0.016 0.000 1.192 123 S HN 0.031 nan 8.310 nan 0.000 0.506 124 A N 0.985 123.796 122.820 -0.016 0.000 1.865 124 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 124 A C 1.880 179.423 177.584 -0.068 0.000 1.191 124 A CA 2.345 54.371 52.037 -0.018 0.000 0.623 124 A CB -1.605 17.413 19.000 0.029 0.000 0.826 124 A HN 0.869 nan 8.150 nan 0.000 0.444 125 E N 0.574 120.738 120.200 -0.059 0.000 2.070 125 E HA -0.183 4.165 4.350 -0.003 0.000 0.197 125 E C 1.700 178.265 176.600 -0.058 0.000 1.004 125 E CA 1.314 57.679 56.400 -0.060 0.000 0.805 125 E CB -0.432 29.239 29.700 -0.048 0.000 0.744 125 E HN 0.602 nan 8.360 nan 0.000 0.451 126 D N -0.054 120.313 120.400 -0.054 0.000 2.200 126 D HA -0.225 4.413 4.640 -0.003 0.000 0.192 126 D C 1.912 178.174 176.300 -0.062 0.000 1.008 126 D CA 1.217 55.188 54.000 -0.049 0.000 0.872 126 D CB -0.066 40.708 40.800 -0.045 0.000 0.923 126 D HN 0.197 nan 8.370 nan 0.000 0.447 127 L N 0.737 121.888 121.223 -0.120 0.000 2.034 127 L HA -0.128 4.210 4.340 -0.003 0.000 0.203 127 L C 2.772 179.612 176.870 -0.049 0.000 1.074 127 L CA 1.031 55.764 54.840 -0.178 0.000 0.748 127 L CB -0.643 41.056 42.059 -0.600 0.000 0.905 127 L HN 0.027 nan 8.230 nan 0.000 0.439 128 S N -0.257 115.400 115.700 -0.072 0.000 2.444 128 S HA -0.256 4.213 4.470 -0.003 0.000 0.244 128 S C 1.592 176.196 174.600 0.007 0.000 1.025 128 S CA 1.479 59.685 58.200 0.010 0.000 0.995 128 S CB -0.277 62.910 63.200 -0.021 0.000 0.781 128 S HN 0.461 nan 8.310 nan 0.000 0.496 129 K N 0.570 120.961 120.400 -0.016 0.000 2.446 129 K HA 0.171 4.489 4.320 -0.003 0.000 0.238 129 K C 0.555 177.132 176.600 -0.039 0.000 1.193 129 K CA -0.020 56.250 56.287 -0.028 0.000 0.782 129 K CB -0.237 32.247 32.500 -0.027 0.000 1.506 129 K HN 0.244 nan 8.250 nan 0.000 0.417 130 Q N 2.532 122.314 119.800 -0.030 0.000 2.424 130 Q HA -0.091 4.247 4.340 -0.003 0.000 0.164 130 Q C 0.498 176.474 176.000 -0.041 0.000 1.120 130 Q CA 0.318 56.104 55.803 -0.029 0.000 0.927 130 Q CB -0.603 28.125 28.738 -0.016 0.000 1.646 130 Q HN 0.236 nan 8.270 nan 0.000 0.453 131 T N -0.263 114.238 114.554 -0.089 0.000 3.139 131 T HA -0.154 4.194 4.350 -0.003 0.000 0.267 131 T C 1.420 176.048 174.700 -0.121 0.000 1.164 131 T CA 0.910 62.902 62.100 -0.180 0.000 1.075 131 T CB 0.035 68.767 68.868 -0.226 0.000 0.904 131 T HN 0.473 nan 8.240 nan 0.000 0.540 132 E N 0.835 121.004 120.200 -0.052 0.000 2.077 132 E HA 0.044 4.392 4.350 -0.003 0.000 0.193 132 E C 0.358 176.963 176.600 0.009 0.000 0.989 132 E CA 0.873 57.261 56.400 -0.019 0.000 0.800 132 E CB -0.151 29.546 29.700 -0.004 0.000 0.746 132 E HN 0.666 nan 8.360 nan 0.000 0.452 133 I N 1.320 121.908 120.570 0.031 0.000 2.342 133 I HA 0.291 4.459 4.170 -0.003 0.000 0.291 133 I C 0.082 176.281 176.117 0.137 0.000 1.010 133 I CA -0.728 60.628 61.300 0.092 0.000 1.308 133 I CB 1.372 39.432 38.000 0.099 0.000 1.400 133 I HN 0.070 nan 8.210 nan 0.000 0.488 134 A N 7.071 130.012 122.820 0.202 0.000 2.340 134 A HA 0.651 4.970 4.320 -0.003 0.000 0.268 134 A C -0.925 176.917 177.584 0.429 0.000 1.100 134 A CA -0.069 52.135 52.037 0.279 0.000 0.803 134 A CB 0.408 19.581 19.000 0.288 0.000 1.043 134 A HN 0.696 nan 8.150 nan 0.000 0.488 135 Y N -1.373 119.150 120.300 0.371 0.000 2.597 135 Y HA 0.798 5.346 4.550 -0.004 0.000 0.340 135 Y C -0.008 175.983 175.900 0.152 0.000 1.097 135 Y CA -0.673 57.495 58.100 0.114 0.000 1.037 135 Y CB 0.800 39.267 38.460 0.012 0.000 1.305 135 Y HN 1.073 nan 8.280 nan 0.000 0.463 136 G N -0.072 108.916 108.800 0.313 0.000 2.721 136 G HA2 0.636 4.594 3.960 -0.003 0.000 0.296 136 G HA3 0.636 4.594 3.960 -0.003 0.000 0.296 136 G C -1.308 173.789 174.900 0.328 0.000 1.383 136 G CA -0.437 44.805 45.100 0.237 0.000 0.788 136 G HN 1.194 nan 8.290 nan 0.000 0.500 137 T N -2.511 112.321 114.554 0.462 0.000 2.831 137 T HA 0.665 5.014 4.350 -0.003 0.000 0.287 137 T C -0.389 174.626 174.700 0.525 0.000 1.070 137 T CA -0.665 61.654 62.100 0.365 0.000 1.010 137 T CB 1.460 70.602 68.868 0.458 0.000 1.264 137 T HN 0.791 nan 8.240 nan 0.000 0.532 138 L N 1.433 122.861 121.223 0.342 0.000 2.499 138 L HA 0.259 4.597 4.340 -0.003 0.000 0.281 138 L C 1.277 178.330 176.870 0.304 0.000 1.234 138 L CA 0.513 55.564 54.840 0.352 0.000 0.839 138 L CB 0.129 42.319 42.059 0.219 0.000 1.104 138 L HN 0.965 nan 8.230 nan 0.000 0.500 139 D N 0.154 120.699 120.400 0.241 0.000 2.363 139 D HA 0.020 4.658 4.640 -0.003 0.000 0.226 139 D C -0.461 175.826 176.300 -0.022 0.000 1.020 139 D CA 0.955 55.000 54.000 0.076 0.000 0.892 139 D CB 0.163 41.032 40.800 0.114 0.000 0.900 139 D HN 0.497 nan 8.370 nan 0.000 0.531 140 S N -1.646 114.072 115.700 0.030 0.000 2.584 140 S HA 0.648 5.116 4.470 -0.003 0.000 0.282 140 S C -0.315 174.295 174.600 0.017 0.000 1.138 140 S CA -0.300 57.899 58.200 -0.001 0.000 0.987 140 S CB 1.053 64.257 63.200 0.005 0.000 1.137 140 S HN 0.268 nan 8.310 nan 0.000 0.457 141 G N 1.444 110.237 108.800 -0.011 0.000 2.321 141 G HA2 0.431 4.389 3.960 -0.003 0.000 0.298 141 G HA3 0.431 4.389 3.960 -0.003 0.000 0.298 141 G C 0.402 175.275 174.900 -0.045 0.000 1.385 141 G CA 0.119 45.210 45.100 -0.014 0.000 0.856 141 G HN 1.734 nan 8.290 nan 0.000 0.584 142 S N -1.236 114.430 115.700 -0.056 0.000 2.440 142 S HA -0.085 4.383 4.470 -0.003 0.000 0.238 142 S C 1.968 176.510 174.600 -0.097 0.000 1.010 142 S CA 2.607 60.760 58.200 -0.079 0.000 0.972 142 S CB -0.307 62.839 63.200 -0.090 0.000 0.774 142 S HN 0.698 nan 8.310 nan 0.000 0.501 143 T N 2.109 116.607 114.554 -0.094 0.000 2.770 143 T HA 0.056 4.404 4.350 -0.003 0.000 0.258 143 T C 1.769 176.446 174.700 -0.039 0.000 1.039 143 T CA 1.491 63.518 62.100 -0.121 0.000 1.143 143 T CB -0.329 68.487 68.868 -0.087 0.000 0.866 143 T HN 0.592 nan 8.240 nan 0.000 0.428 144 K N 1.631 122.043 120.400 0.021 0.000 2.063 144 K HA -0.114 4.205 4.320 -0.003 0.000 0.208 144 K C 1.963 178.465 176.600 -0.164 0.000 1.048 144 K CA 1.435 57.741 56.287 0.032 0.000 0.928 144 K CB -0.213 32.280 32.500 -0.013 0.000 0.713 144 K HN 0.053 nan 8.250 nan 0.000 0.442 145 E N -0.547 119.553 120.200 -0.168 0.000 2.478 145 E HA -0.079 4.269 4.350 -0.003 0.000 0.198 145 E C 1.390 177.830 176.600 -0.267 0.000 1.046 145 E CA 0.266 56.525 56.400 -0.235 0.000 0.870 145 E CB -0.176 29.432 29.700 -0.154 0.000 0.818 145 E HN 0.387 nan 8.360 nan 0.000 0.527 146 F N 0.171 119.873 119.950 -0.414 0.000 2.094 146 F HA -0.124 4.400 4.527 -0.004 0.000 0.291 146 F C 1.719 177.214 175.800 -0.508 0.000 1.109 146 F CA 1.087 58.768 58.000 -0.531 0.000 1.221 146 F CB -0.370 38.162 39.000 -0.780 0.000 1.014 146 F HN -0.114 nan 8.300 nan 0.000 0.473 147 F N 1.463 121.245 119.950 -0.280 0.000 2.269 147 F HA -0.095 4.432 4.527 0.001 0.000 0.301 147 F C 2.481 177.971 175.800 -0.516 0.000 1.082 147 F CA 1.435 59.280 58.000 -0.258 0.000 1.360 147 F CB -0.978 38.111 39.000 0.148 0.000 1.041 147 F HN 0.050 nan 8.300 nan 0.000 0.512 148 R N 0.708 120.674 120.500 -0.889 0.000 2.073 148 R HA -0.067 4.271 4.340 -0.003 0.000 0.229 148 R C 2.146 178.184 176.300 -0.437 0.000 1.120 148 R CA 1.369 56.708 56.100 -1.269 0.000 0.967 148 R CB -0.682 28.831 30.300 -1.312 0.000 0.862 148 R HN 0.178 nan 8.270 nan 0.000 0.436 149 R N 1.168 121.426 120.500 -0.403 0.000 2.313 149 R HA 0.140 4.478 4.340 -0.003 0.000 0.199 149 R C -0.132 176.002 176.300 -0.276 0.000 0.958 149 R CA 0.148 56.085 56.100 -0.273 0.000 1.047 149 R CB 0.214 30.352 30.300 -0.270 0.000 0.955 149 R HN 0.203 nan 8.270 nan 0.000 0.481 150 S N 0.495 115.986 115.700 -0.349 0.000 2.548 150 S HA 0.067 4.535 4.470 -0.003 0.000 0.277 150 S C 0.544 175.119 174.600 -0.041 0.000 1.315 150 S CA -0.317 57.710 58.200 -0.289 0.000 1.050 150 S CB 1.304 64.285 63.200 -0.365 0.000 0.918 150 S HN 0.335 nan 8.310 nan 0.000 0.497 151 K N 3.297 123.696 120.400 -0.003 0.000 2.358 151 K HA 0.230 4.548 4.320 -0.003 0.000 0.197 151 K C -0.514 176.138 176.600 0.086 0.000 1.025 151 K CA -0.091 56.222 56.287 0.043 0.000 1.104 151 K CB 0.119 32.630 32.500 0.019 0.000 0.855 151 K HN 0.544 nan 8.250 nan 0.000 0.531 152 I N 1.103 121.769 120.570 0.159 0.000 2.352 152 I HA 0.058 4.226 4.170 -0.003 0.000 0.290 152 I C 1.175 177.347 176.117 0.091 0.000 1.036 152 I CA -0.076 61.307 61.300 0.140 0.000 1.336 152 I CB 1.362 39.509 38.000 0.245 0.000 1.407 152 I HN 0.061 nan 8.210 nan 0.000 0.497 153 A N 6.190 129.024 122.820 0.023 0.000 1.869 153 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 153 A C 2.220 179.807 177.584 0.005 0.000 1.203 153 A CA 2.555 54.606 52.037 0.024 0.000 0.638 153 A CB -1.017 17.982 19.000 -0.001 0.000 0.831 153 A HN 0.590 nan 8.150 nan 0.000 0.450 154 V N -0.857 118.981 119.914 -0.127 0.000 2.231 154 V HA -0.339 3.779 4.120 -0.003 0.000 0.250 154 V C 2.367 178.451 176.094 -0.016 0.000 1.058 154 V CA 2.495 64.697 62.300 -0.164 0.000 1.022 154 V CB -1.427 30.173 31.823 -0.372 0.000 0.640 154 V HN 0.514 nan 8.190 nan 0.000 0.445 155 F N 1.313 121.386 119.950 0.205 0.000 2.069 155 F HA -0.153 4.372 4.527 -0.004 0.000 0.298 155 F C 2.377 178.362 175.800 0.308 0.000 1.113 155 F CA 1.539 59.753 58.000 0.356 0.000 1.214 155 F CB -1.335 37.933 39.000 0.447 0.000 0.978 155 F HN 0.354 nan 8.300 nan 0.000 0.474 156 D N 0.655 121.302 120.400 0.413 0.000 2.127 156 D HA -0.304 4.334 4.640 -0.003 0.000 0.190 156 D C 2.126 178.616 176.300 0.317 0.000 1.000 156 D CA 2.136 56.343 54.000 0.345 0.000 0.839 156 D CB -0.252 40.682 40.800 0.222 0.000 0.955 156 D HN 0.066 nan 8.370 nan 0.000 0.446 157 K N -0.178 120.348 120.400 0.210 0.000 2.089 157 K HA -0.192 4.126 4.320 -0.003 0.000 0.210 157 K C 2.236 178.976 176.600 0.233 0.000 1.048 157 K CA 1.858 58.247 56.287 0.170 0.000 0.926 157 K CB -0.447 32.118 32.500 0.109 0.000 0.714 157 K HN 0.366 nan 8.250 nan 0.000 0.448 158 M N -1.012 118.750 119.600 0.270 0.000 2.108 158 M HA -0.183 4.295 4.480 -0.003 0.000 0.261 158 M C 2.185 178.704 176.300 0.364 0.000 1.066 158 M CA 1.985 57.493 55.300 0.346 0.000 1.107 158 M CB -0.630 32.024 32.600 0.091 0.000 1.356 158 M HN 0.407 nan 8.290 nan 0.000 0.406 159 W N 1.427 122.820 121.300 0.154 0.000 2.354 159 W HA -0.227 4.433 4.660 -0.001 0.000 0.315 159 W C 1.910 178.512 176.519 0.137 0.000 1.206 159 W CA 1.761 59.218 57.345 0.187 0.000 1.290 159 W CB -0.349 29.248 29.460 0.228 0.000 1.152 159 W HN 0.162 nan 8.180 nan 0.000 0.489 160 T N 0.582 115.124 114.554 -0.020 0.000 2.653 160 T HA -0.364 3.984 4.350 -0.003 0.000 0.268 160 T C 1.291 175.881 174.700 -0.184 0.000 1.035 160 T CA 2.304 64.288 62.100 -0.192 0.000 1.154 160 T CB -1.117 67.745 68.868 -0.011 0.000 0.862 160 T HN 0.412 nan 8.240 nan 0.000 0.441 161 Y N 1.837 122.057 120.300 -0.134 0.000 2.070 161 Y HA -0.122 4.428 4.550 -0.001 0.000 0.279 161 Y C 2.354 178.107 175.900 -0.244 0.000 1.134 161 Y CA 1.313 59.308 58.100 -0.174 0.000 1.113 161 Y CB -0.745 37.611 38.460 -0.172 0.000 0.981 161 Y HN 0.124 nan 8.280 nan 0.000 0.487 162 M N 0.219 119.313 119.600 -0.843 0.000 2.108 162 M HA -0.252 4.226 4.480 -0.003 0.000 0.261 162 M C 2.464 178.462 176.300 -0.503 0.000 1.066 162 M CA 2.129 56.903 55.300 -0.877 0.000 1.107 162 M CB -0.564 31.858 32.600 -0.297 0.000 1.356 162 M HN 0.288 nan 8.290 nan 0.000 0.406 163 R N 0.745 120.929 120.500 -0.526 0.000 2.112 163 R HA -0.176 4.162 4.340 -0.003 0.000 0.242 163 R C 1.451 177.558 176.300 -0.323 0.000 1.137 163 R CA 2.158 57.835 56.100 -0.706 0.000 0.944 163 R CB -0.194 29.330 30.300 -1.292 0.000 0.857 163 R HN 0.466 nan 8.270 nan 0.000 0.435 164 S N -1.316 114.184 115.700 -0.333 0.000 2.588 164 S HA 0.454 4.922 4.470 -0.003 0.000 0.245 164 S C -0.175 174.293 174.600 -0.219 0.000 1.021 164 S CA -0.388 57.686 58.200 -0.211 0.000 1.006 164 S CB 1.249 64.351 63.200 -0.164 0.000 0.830 164 S HN 0.398 nan 8.310 nan 0.000 0.468 165 A N 2.372 124.975 122.820 -0.361 0.000 2.276 165 A HA 0.622 4.940 4.320 -0.003 0.000 0.300 165 A C 0.150 177.592 177.584 -0.236 0.000 1.235 165 A CA -0.648 51.160 52.037 -0.383 0.000 0.867 165 A CB 0.334 18.792 19.000 -0.904 0.000 1.137 165 A HN 0.679 nan 8.150 nan 0.000 0.527 166 E N 3.089 123.212 120.200 -0.127 0.000 2.293 166 E HA 0.614 4.962 4.350 -0.003 0.000 0.270 166 E C -2.662 173.903 176.600 -0.058 0.000 0.879 166 E CA -1.964 54.386 56.400 -0.083 0.000 0.756 166 E CB 0.164 29.832 29.700 -0.053 0.000 1.208 166 E HN 0.429 nan 8.360 nan 0.000 0.428 167 P HA -0.042 nan 4.420 nan 0.000 0.269 167 P C -0.343 176.901 177.300 -0.093 0.000 1.211 167 P CA -0.228 62.834 63.100 -0.063 0.000 0.781 167 P CB 0.457 32.118 31.700 -0.065 0.000 0.877 168 S N 0.218 115.881 115.700 -0.061 0.000 2.563 168 S HA 0.013 4.481 4.470 -0.003 0.000 0.294 168 S C 1.045 175.556 174.600 -0.147 0.000 1.279 168 S CA -0.180 57.991 58.200 -0.048 0.000 1.069 168 S CB -0.132 63.106 63.200 0.064 0.000 0.828 168 S HN 0.362 nan 8.310 nan 0.000 0.497 169 V N 3.961 123.677 119.914 -0.330 0.000 3.647 169 V HA 0.464 4.582 4.120 -0.003 0.000 0.279 169 V C -0.172 175.757 176.094 -0.275 0.000 1.314 169 V CA -0.101 61.993 62.300 -0.343 0.000 1.125 169 V CB -1.036 30.479 31.823 -0.514 0.000 0.907 169 V HN 0.591 nan 8.190 nan 0.000 0.434 170 F N 1.127 121.159 119.950 0.138 0.000 2.458 170 F HA 0.780 5.308 4.527 0.001 0.000 0.330 170 F C 0.185 176.083 175.800 0.164 0.000 1.082 170 F CA -0.960 57.161 58.000 0.202 0.000 0.995 170 F CB 1.838 40.938 39.000 0.167 0.000 1.170 170 F HN 0.023 nan 8.300 nan 0.000 0.478 171 V N 0.264 120.421 119.914 0.404 0.000 2.919 171 V HA 0.617 4.735 4.120 -0.003 0.000 0.316 171 V C 0.604 176.825 176.094 0.213 0.000 1.077 171 V CA -1.143 61.302 62.300 0.243 0.000 0.977 171 V CB 1.855 33.785 31.823 0.178 0.000 1.039 171 V HN 0.798 nan 8.190 nan 0.000 0.441 172 R N 1.160 121.744 120.500 0.139 0.000 2.089 172 R HA 0.082 4.420 4.340 -0.003 0.000 0.222 172 R C 1.170 177.543 176.300 0.122 0.000 1.151 172 R CA 1.533 57.701 56.100 0.114 0.000 0.908 172 R CB -0.732 29.615 30.300 0.079 0.000 0.813 172 R HN 0.955 nan 8.270 nan 0.000 0.440 173 T N -2.150 112.465 114.554 0.102 0.000 2.849 173 T HA 0.008 4.356 4.350 -0.003 0.000 0.284 173 T C 1.249 176.030 174.700 0.135 0.000 1.004 173 T CA -0.063 62.100 62.100 0.106 0.000 1.021 173 T CB 1.611 70.526 68.868 0.079 0.000 1.013 173 T HN 0.223 nan 8.240 nan 0.000 0.527 174 T N 0.054 114.701 114.554 0.155 0.000 2.857 174 T HA 0.021 4.369 4.350 -0.003 0.000 0.266 174 T C 2.219 176.990 174.700 0.117 0.000 1.048 174 T CA 1.356 63.585 62.100 0.215 0.000 1.139 174 T CB -1.055 67.944 68.868 0.219 0.000 0.874 174 T HN 0.798 nan 8.240 nan 0.000 0.455 175 A N 0.686 123.558 122.820 0.086 0.000 1.972 175 A HA -0.041 4.277 4.320 -0.003 0.000 0.219 175 A C 2.140 179.718 177.584 -0.010 0.000 1.169 175 A CA 1.975 54.041 52.037 0.048 0.000 0.635 175 A CB -0.715 18.320 19.000 0.059 0.000 0.810 175 A HN 0.728 nan 8.150 nan 0.000 0.446 176 E N -0.550 119.645 120.200 -0.009 0.000 2.051 176 E HA -0.122 4.226 4.350 -0.003 0.000 0.192 176 E C 2.079 178.605 176.600 -0.125 0.000 0.991 176 E CA 1.057 57.439 56.400 -0.031 0.000 0.799 176 E CB -0.410 29.299 29.700 0.015 0.000 0.748 176 E HN 0.533 nan 8.360 nan 0.000 0.449 177 G N 0.093 108.701 108.800 -0.320 0.000 2.442 177 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.219 177 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.219 177 G C 1.589 176.132 174.900 -0.595 0.000 1.141 177 G CA 0.996 45.593 45.100 -0.838 0.000 0.763 177 G HN 0.203 nan 8.290 nan 0.000 0.554 178 V N 1.510 121.213 119.914 -0.352 0.000 2.239 178 V HA -0.062 4.057 4.120 -0.003 0.000 0.242 178 V C 3.311 179.382 176.094 -0.038 0.000 1.038 178 V CA 1.935 64.167 62.300 -0.112 0.000 1.002 178 V CB -1.067 30.748 31.823 -0.012 0.000 0.641 178 V HN 0.438 nan 8.190 nan 0.000 0.449 179 A N -0.080 122.722 122.820 -0.029 0.000 2.084 179 A HA -0.305 4.013 4.320 -0.003 0.000 0.221 179 A C 2.354 179.943 177.584 0.008 0.000 1.161 179 A CA 2.360 54.395 52.037 -0.003 0.000 0.653 179 A CB -0.648 18.350 19.000 -0.003 0.000 0.802 179 A HN 0.541 nan 8.150 nan 0.000 0.457 180 R N -0.847 119.657 120.500 0.008 0.000 2.161 180 R HA 0.052 4.390 4.340 -0.003 0.000 0.213 180 R C 1.472 177.870 176.300 0.164 0.000 1.055 180 R CA 1.109 57.236 56.100 0.045 0.000 0.996 180 R CB -0.123 30.182 30.300 0.009 0.000 0.901 180 R HN 0.269 nan 8.270 nan 0.000 0.456 181 V N 1.023 121.043 119.914 0.176 0.000 2.809 181 V HA -0.079 4.039 4.120 -0.003 0.000 0.256 181 V C 1.626 177.790 176.094 0.117 0.000 1.080 181 V CA 1.428 63.845 62.300 0.194 0.000 1.102 181 V CB -0.375 31.514 31.823 0.110 0.000 0.705 181 V HN 0.303 nan 8.190 nan 0.000 0.475 182 R N 0.037 120.582 120.500 0.075 0.000 2.320 182 R HA 0.131 4.470 4.340 -0.003 0.000 0.211 182 R C 1.346 177.673 176.300 0.044 0.000 0.931 182 R CA 0.341 56.471 56.100 0.051 0.000 1.071 182 R CB 0.025 30.346 30.300 0.034 0.000 1.025 182 R HN 0.453 nan 8.270 nan 0.000 0.495 183 K N -1.336 119.096 120.400 0.052 0.000 2.558 183 K HA 0.184 4.502 4.320 -0.003 0.000 0.215 183 K C 0.205 176.828 176.600 0.039 0.000 1.298 183 K CA 0.023 56.331 56.287 0.035 0.000 1.008 183 K CB 1.454 33.964 32.500 0.017 0.000 1.073 183 K HN -0.138 nan 8.250 nan 0.000 0.606 184 S N 1.577 117.319 115.700 0.070 0.000 2.506 184 S HA 0.164 4.633 4.470 -0.003 0.000 0.245 184 S C -0.237 174.414 174.600 0.084 0.000 1.088 184 S CA -0.221 58.025 58.200 0.077 0.000 1.099 184 S CB 0.075 63.348 63.200 0.122 0.000 0.805 184 S HN 0.159 nan 8.310 nan 0.000 0.461 185 K N 1.492 121.929 120.400 0.062 0.000 1.902 185 K HA -0.230 4.088 4.320 -0.003 0.000 0.144 185 K C 1.082 177.721 176.600 0.065 0.000 0.912 185 K CA 2.041 58.360 56.287 0.054 0.000 0.315 185 K CB -1.626 30.901 32.500 0.044 0.000 0.723 185 K HN 0.490 nan 8.250 nan 0.000 0.785 186 G N 0.294 109.133 108.800 0.065 0.000 4.100 186 G HA2 0.277 4.235 3.960 -0.003 0.000 0.294 186 G HA3 0.277 4.235 3.960 -0.003 0.000 0.294 186 G C -0.361 174.590 174.900 0.085 0.000 1.040 186 G CA -0.212 44.928 45.100 0.067 0.000 0.829 186 G HN 0.194 nan 8.290 nan 0.000 0.505 187 K N 0.643 121.109 120.400 0.111 0.000 2.811 187 K HA 0.312 4.630 4.320 -0.003 0.000 0.217 187 K C -1.146 175.604 176.600 0.250 0.000 1.115 187 K CA -0.528 55.840 56.287 0.135 0.000 1.179 187 K CB 0.491 33.048 32.500 0.095 0.000 0.994 187 K HN 0.223 nan 8.250 nan 0.000 0.464 188 Y N 0.175 120.525 120.300 0.082 0.000 2.246 188 Y HA 0.281 4.827 4.550 -0.006 0.000 0.315 188 Y C -1.850 174.141 175.900 0.151 0.000 1.251 188 Y CA -1.310 56.859 58.100 0.115 0.000 1.212 188 Y CB 0.533 39.044 38.460 0.085 0.000 1.277 188 Y HN 0.094 nan 8.280 nan 0.000 0.398 189 A N 4.806 127.433 122.820 -0.321 0.000 2.306 189 A HA 0.752 5.070 4.320 -0.003 0.000 0.330 189 A C -2.175 175.139 177.584 -0.450 0.000 1.146 189 A CA -0.480 51.408 52.037 -0.248 0.000 0.827 189 A CB 0.907 19.869 19.000 -0.063 0.000 1.178 189 A HN 0.713 nan 8.150 nan 0.000 0.490 190 Y N 0.724 120.831 120.300 -0.322 0.000 2.462 190 Y HA 0.646 5.193 4.550 -0.005 0.000 0.346 190 Y C -1.200 174.694 175.900 -0.011 0.000 0.976 190 Y CA -1.223 56.769 58.100 -0.180 0.000 1.044 190 Y CB 1.598 40.010 38.460 -0.081 0.000 1.230 190 Y HN 0.576 nan 8.280 nan 0.000 0.455 191 L N 7.210 128.170 121.223 -0.438 0.000 2.322 191 L HA 0.672 5.010 4.340 -0.003 0.000 0.281 191 L C -1.342 175.227 176.870 -0.501 0.000 1.014 191 L CA -0.956 53.717 54.840 -0.277 0.000 0.815 191 L CB 1.358 43.458 42.059 0.068 0.000 1.247 191 L HN 0.591 nan 8.230 nan 0.000 0.421 192 L N -0.180 120.876 121.223 -0.278 0.000 2.892 192 L HA 0.566 4.904 4.340 -0.003 0.000 0.269 192 L C -0.707 176.101 176.870 -0.103 0.000 1.058 192 L CA -1.117 53.604 54.840 -0.198 0.000 0.923 192 L CB 0.327 42.307 42.059 -0.131 0.000 1.518 192 L HN 0.223 nan 8.230 nan 0.000 0.402 193 E N 0.589 120.752 120.200 -0.061 0.000 2.442 193 E HA 0.104 4.452 4.350 -0.003 0.000 0.262 193 E C 1.100 177.699 176.600 -0.003 0.000 1.004 193 E CA 0.799 57.166 56.400 -0.055 0.000 0.928 193 E CB 0.924 30.625 29.700 0.002 0.000 0.937 193 E HN 0.803 nan 8.360 nan 0.000 0.446 194 S N 1.760 117.432 115.700 -0.046 0.000 2.382 194 S HA -0.215 4.253 4.470 -0.003 0.000 0.228 194 S C 1.796 176.428 174.600 0.054 0.000 1.027 194 S CA 1.814 60.005 58.200 -0.015 0.000 0.991 194 S CB -0.657 62.498 63.200 -0.075 0.000 0.823 194 S HN 0.628 nan 8.310 nan 0.000 0.469 195 T N 0.404 114.998 114.554 0.067 0.000 2.665 195 T HA -0.202 4.146 4.350 -0.003 0.000 0.268 195 T C 1.745 176.699 174.700 0.424 0.000 1.035 195 T CA 1.694 63.909 62.100 0.193 0.000 1.151 195 T CB -0.730 68.346 68.868 0.346 0.000 0.862 195 T HN 0.369 nan 8.240 nan 0.000 0.438 196 M N 2.622 122.428 119.600 0.343 0.000 2.065 196 M HA -0.054 4.424 4.480 -0.003 0.000 0.259 196 M C 2.047 178.551 176.300 0.339 0.000 1.071 196 M CA 1.720 57.230 55.300 0.349 0.000 1.109 196 M CB -1.288 31.470 32.600 0.264 0.000 1.313 196 M HN 0.225 nan 8.290 nan 0.000 0.408 197 N N 0.461 119.305 118.700 0.240 0.000 2.021 197 N HA -0.222 4.516 4.740 -0.003 0.000 0.198 197 N C 1.536 177.176 175.510 0.217 0.000 1.041 197 N CA 2.334 55.503 53.050 0.198 0.000 0.862 197 N CB -0.395 38.168 38.487 0.126 0.000 1.048 197 N HN 0.627 nan 8.380 nan 0.000 0.427 198 E N -1.325 119.019 120.200 0.239 0.000 2.130 198 E HA -0.247 4.101 4.350 -0.003 0.000 0.196 198 E C 1.739 178.562 176.600 0.371 0.000 0.998 198 E CA 1.082 57.639 56.400 0.261 0.000 0.806 198 E CB -0.304 29.501 29.700 0.176 0.000 0.738 198 E HN 0.473 nan 8.360 nan 0.000 0.459 199 Y N 1.699 122.219 120.300 0.366 0.000 2.089 199 Y HA -0.244 4.304 4.550 -0.003 0.000 0.282 199 Y C 2.115 178.036 175.900 0.034 0.000 1.139 199 Y CA 1.282 59.457 58.100 0.125 0.000 1.123 199 Y CB -0.285 38.182 38.460 0.012 0.000 0.980 199 Y HN -0.057 nan 8.280 nan 0.000 0.493 200 I N 0.848 121.419 120.570 0.001 0.000 2.151 200 I HA -0.335 3.833 4.170 -0.003 0.000 0.243 200 I C 2.415 178.478 176.117 -0.090 0.000 1.080 200 I CA 1.993 63.234 61.300 -0.098 0.000 1.339 200 I CB -1.581 36.454 38.000 0.059 0.000 1.039 200 I HN 0.409 nan 8.210 nan 0.000 0.409 201 E N 0.593 120.799 120.200 0.010 0.000 2.339 201 E HA -0.237 4.111 4.350 -0.003 0.000 0.201 201 E C 0.657 177.252 176.600 -0.007 0.000 1.015 201 E CA 0.997 57.415 56.400 0.030 0.000 0.841 201 E CB 0.211 29.964 29.700 0.089 0.000 0.754 201 E HN 0.474 nan 8.360 nan 0.000 0.508 202 Q N 0.614 120.358 119.800 -0.093 0.000 2.263 202 Q HA 0.216 4.554 4.340 -0.003 0.000 0.337 202 Q C -0.821 175.045 176.000 -0.223 0.000 0.906 202 Q CA -0.055 55.678 55.803 -0.116 0.000 1.124 202 Q CB 0.895 29.567 28.738 -0.111 0.000 1.255 202 Q HN 0.012 nan 8.270 nan 0.000 0.435 203 R N 0.408 120.787 120.500 -0.203 0.000 2.621 203 R HA 0.296 4.634 4.340 -0.003 0.000 0.284 203 R C 0.907 177.147 176.300 -0.100 0.000 0.998 203 R CA -0.649 55.329 56.100 -0.204 0.000 0.895 203 R CB 1.765 31.882 30.300 -0.305 0.000 1.195 203 R HN 0.064 nan 8.270 nan 0.000 0.450 204 K N 2.119 122.477 120.400 -0.071 0.000 2.298 204 K HA -0.304 4.014 4.320 -0.003 0.000 0.206 204 K C -1.050 175.536 176.600 -0.023 0.000 0.807 204 K CA 2.957 59.223 56.287 -0.036 0.000 1.023 204 K CB -0.997 31.488 32.500 -0.024 0.000 1.086 204 K HN 0.341 nan 8.250 nan 0.000 0.566 205 P HA -0.157 nan 4.420 nan 0.000 0.218 205 P C 0.458 177.755 177.300 -0.005 0.000 1.154 205 P CA 2.185 65.280 63.100 -0.008 0.000 0.872 205 P CB -0.167 31.529 31.700 -0.006 0.000 0.790 206 c N -1.458 117.134 118.600 -0.012 0.000 4.331 206 c HA -0.136 4.432 4.570 -0.003 0.000 0.293 206 c C 1.211 175.307 174.090 0.010 0.000 1.436 206 c CA 0.587 56.914 56.329 -0.003 0.000 1.993 206 c CB -2.948 39.562 42.510 0.000 0.000 1.266 206 c HN 0.514 nan 8.230 nan 0.000 0.795 207 D N 0.054 120.462 120.400 0.013 0.000 2.369 207 D HA 0.065 4.703 4.640 -0.003 0.000 0.211 207 D C 0.612 176.930 176.300 0.030 0.000 1.077 207 D CA 0.918 54.931 54.000 0.022 0.000 0.842 207 D CB 0.174 40.987 40.800 0.022 0.000 0.947 207 D HN 0.706 nan 8.370 nan 0.000 0.509 208 T N -1.109 113.463 114.554 0.030 0.000 2.932 208 T HA 0.694 5.042 4.350 -0.003 0.000 0.289 208 T C -0.030 174.698 174.700 0.047 0.000 1.039 208 T CA -0.948 61.178 62.100 0.043 0.000 1.024 208 T CB 2.311 71.208 68.868 0.048 0.000 1.090 208 T HN 0.249 nan 8.240 nan 0.000 0.496 209 M N -0.413 119.221 119.600 0.057 0.000 2.415 209 M HA 0.515 4.993 4.480 -0.003 0.000 0.292 209 M C -1.291 175.046 176.300 0.062 0.000 1.107 209 M CA -1.019 54.318 55.300 0.061 0.000 0.927 209 M CB 1.850 34.482 32.600 0.052 0.000 1.808 209 M HN 0.663 nan 8.290 nan 0.000 0.509 210 K N 1.788 122.230 120.400 0.071 0.000 2.237 210 K HA 0.740 5.058 4.320 -0.003 0.000 0.270 210 K C -1.562 175.063 176.600 0.042 0.000 1.015 210 K CA -0.566 55.757 56.287 0.060 0.000 0.949 210 K CB 1.507 34.049 32.500 0.071 0.000 0.976 210 K HN 0.664 nan 8.250 nan 0.000 0.472 211 V N 2.394 122.324 119.914 0.026 0.000 3.120 211 V HA 0.646 4.765 4.120 -0.003 0.000 0.303 211 V C -0.626 175.471 176.094 0.006 0.000 1.238 211 V CA 0.653 62.962 62.300 0.015 0.000 1.008 211 V CB 1.387 33.216 31.823 0.011 0.000 1.064 211 V HN 1.170 nan 8.190 nan 0.000 0.434 212 G N 3.148 111.950 108.800 0.004 0.000 2.782 212 G HA2 0.316 4.274 3.960 -0.003 0.000 0.228 212 G HA3 0.316 4.274 3.960 -0.003 0.000 0.228 212 G C 0.223 175.123 174.900 0.001 0.000 1.372 212 G CA 0.010 45.112 45.100 0.002 0.000 0.862 212 G HN 2.041 nan 8.290 nan 0.000 0.547 213 G N -0.625 108.178 108.800 0.004 0.000 2.511 213 G HA2 0.584 4.543 3.960 -0.003 0.000 0.316 213 G HA3 0.584 4.543 3.960 -0.003 0.000 0.316 213 G C 0.020 174.912 174.900 -0.013 0.000 1.210 213 G CA -0.305 44.791 45.100 -0.007 0.000 0.969 213 G HN 0.848 nan 8.290 nan 0.000 0.492 214 N N -0.344 118.328 118.700 -0.046 0.000 2.479 214 N HA 0.069 4.807 4.740 -0.003 0.000 0.257 214 N C 1.295 176.758 175.510 -0.080 0.000 1.232 214 N CA -0.260 52.735 53.050 -0.091 0.000 0.920 214 N CB 1.681 40.088 38.487 -0.134 0.000 1.105 214 N HN 0.303 nan 8.380 nan 0.000 0.444 215 L N -0.334 120.792 121.223 -0.161 0.000 2.446 215 L HA 0.042 4.380 4.340 -0.003 0.000 0.219 215 L C 0.679 177.370 176.870 -0.298 0.000 1.116 215 L CA 0.594 55.338 54.840 -0.160 0.000 0.844 215 L CB -0.227 41.655 42.059 -0.296 0.000 0.970 215 L HN 0.632 nan 8.230 nan 0.000 0.457 216 D N -1.942 118.219 120.400 -0.398 0.000 3.009 216 D HA 0.357 4.995 4.640 -0.003 0.000 0.318 216 D C -0.825 175.321 176.300 -0.257 0.000 1.273 216 D CA -0.464 53.337 54.000 -0.331 0.000 1.001 216 D CB 1.596 42.077 40.800 -0.531 0.000 1.411 216 D HN -0.216 nan 8.370 nan 0.000 0.577 217 S N -1.208 114.355 115.700 -0.228 0.000 2.566 217 S HA 0.649 5.117 4.470 -0.003 0.000 0.273 217 S C -0.954 173.509 174.600 -0.228 0.000 1.157 217 S CA -1.014 57.057 58.200 -0.215 0.000 0.938 217 S CB 2.021 65.125 63.200 -0.160 0.000 1.087 217 S HN 0.678 nan 8.310 nan 0.000 0.474 218 K N 0.403 120.636 120.400 -0.279 0.000 2.571 218 K HA 0.856 5.174 4.320 -0.003 0.000 0.289 218 K C -0.699 175.653 176.600 -0.413 0.000 1.028 218 K CA -1.391 54.711 56.287 -0.308 0.000 0.895 218 K CB 1.397 33.718 32.500 -0.298 0.000 1.534 218 K HN 0.716 nan 8.250 nan 0.000 0.421 219 G N 0.065 108.594 108.800 -0.453 0.000 2.690 219 G HA2 0.585 4.543 3.960 -0.003 0.000 0.291 219 G HA3 0.585 4.543 3.960 -0.003 0.000 0.291 219 G C -1.926 172.630 174.900 -0.574 0.000 1.403 219 G CA -0.614 44.132 45.100 -0.589 0.000 0.864 219 G HN 0.305 nan 8.290 nan 0.000 0.480 220 Y N -0.462 119.507 120.300 -0.551 0.000 2.352 220 Y HA 0.748 5.296 4.550 -0.004 0.000 0.326 220 Y C 0.891 176.463 175.900 -0.548 0.000 1.166 220 Y CA -0.860 56.893 58.100 -0.580 0.000 1.182 220 Y CB 2.114 40.118 38.460 -0.758 0.000 1.216 220 Y HN 0.762 nan 8.280 nan 0.000 0.474 221 G N 1.073 109.978 108.800 0.175 0.000 2.672 221 G HA2 0.597 4.555 3.960 -0.003 0.000 0.292 221 G HA3 0.597 4.555 3.960 -0.003 0.000 0.292 221 G C -1.736 173.574 174.900 0.684 0.000 1.375 221 G CA -0.934 44.459 45.100 0.489 0.000 0.890 221 G HN 0.382 nan 8.290 nan 0.000 0.476 222 I N 1.239 122.107 120.570 0.497 0.000 2.529 222 I HA 0.493 4.661 4.170 -0.003 0.000 0.284 222 I C 0.867 177.049 176.117 0.108 0.000 1.082 222 I CA 0.095 61.538 61.300 0.237 0.000 1.406 222 I CB 1.455 39.524 38.000 0.115 0.000 1.405 222 I HN 0.588 nan 8.210 nan 0.000 0.548 223 A N 4.540 127.322 122.820 -0.062 0.000 2.350 223 A HA 0.919 5.237 4.320 -0.003 0.000 0.324 223 A C -0.263 177.190 177.584 -0.218 0.000 1.118 223 A CA -0.398 51.460 52.037 -0.298 0.000 0.783 223 A CB 1.020 19.693 19.000 -0.544 0.000 1.236 223 A HN 0.716 nan 8.150 nan 0.000 0.457 224 T N -0.091 114.322 114.554 -0.235 0.000 2.903 224 T HA 0.734 5.082 4.350 -0.003 0.000 0.299 224 T C -3.206 171.368 174.700 -0.211 0.000 1.093 224 T CA -1.935 60.053 62.100 -0.186 0.000 1.002 224 T CB 1.527 70.316 68.868 -0.132 0.000 1.127 224 T HN 0.312 nan 8.240 nan 0.000 0.488 225 P HA 0.230 nan 4.420 nan 0.000 0.269 225 P C -0.432 176.772 177.300 -0.160 0.000 1.215 225 P CA -0.544 62.439 63.100 -0.194 0.000 0.780 225 P CB 0.385 31.986 31.700 -0.165 0.000 0.898 226 K N 1.557 121.861 120.400 -0.160 0.000 2.451 226 K HA 0.276 4.594 4.320 -0.003 0.000 0.280 226 K C 1.186 177.731 176.600 -0.091 0.000 1.020 226 K CA 0.981 57.197 56.287 -0.118 0.000 1.008 226 K CB -0.412 32.021 32.500 -0.111 0.000 0.917 226 K HN 0.855 nan 8.250 nan 0.000 0.478 227 G N 1.535 110.291 108.800 -0.072 0.000 2.176 227 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.232 227 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.232 227 G C 0.223 175.087 174.900 -0.059 0.000 0.986 227 G CA 0.261 45.327 45.100 -0.057 0.000 0.643 227 G HN 0.619 nan 8.290 nan 0.000 0.522 228 S N 0.339 115.995 115.700 -0.072 0.000 2.579 228 S HA 0.475 4.943 4.470 -0.003 0.000 0.275 228 S C 1.886 176.453 174.600 -0.056 0.000 1.345 228 S CA 0.988 59.143 58.200 -0.075 0.000 1.031 228 S CB 0.959 64.102 63.200 -0.095 0.000 0.892 228 S HN 1.532 nan 8.310 nan 0.000 0.529 229 S N 3.586 119.254 115.700 -0.053 0.000 2.603 229 S HA 0.135 4.603 4.470 -0.003 0.000 0.220 229 S C 1.003 175.587 174.600 -0.026 0.000 0.967 229 S CA 0.095 58.275 58.200 -0.034 0.000 0.920 229 S CB -0.494 62.688 63.200 -0.030 0.000 0.773 229 S HN 0.698 nan 8.310 nan 0.000 0.529 230 L N 0.757 121.954 121.223 -0.043 0.000 2.728 230 L HA 0.411 4.749 4.340 -0.003 0.000 0.238 230 L C 2.320 179.182 176.870 -0.012 0.000 1.143 230 L CA 0.099 54.925 54.840 -0.022 0.000 0.937 230 L CB -0.335 41.684 42.059 -0.067 0.000 1.225 230 L HN 0.414 nan 8.230 nan 0.000 0.507 231 G N 0.947 109.732 108.800 -0.024 0.000 2.552 231 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.216 231 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.216 231 G C 1.326 176.227 174.900 0.002 0.000 1.240 231 G CA 0.833 45.921 45.100 -0.020 0.000 0.796 231 G HN 0.325 nan 8.290 nan 0.000 0.568 232 N N 1.450 120.153 118.700 0.006 0.000 2.120 232 N HA -0.084 4.654 4.740 -0.003 0.000 0.188 232 N C 2.513 178.039 175.510 0.027 0.000 1.024 232 N CA 1.321 54.380 53.050 0.016 0.000 0.852 232 N CB -0.728 37.767 38.487 0.013 0.000 1.003 232 N HN 0.332 nan 8.380 nan 0.000 0.424 233 A N 1.246 124.087 122.820 0.035 0.000 1.873 233 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 233 A C 2.607 180.227 177.584 0.060 0.000 1.193 233 A CA 1.819 53.891 52.037 0.057 0.000 0.629 233 A CB -1.070 17.979 19.000 0.082 0.000 0.826 233 A HN 0.116 nan 8.150 nan 0.000 0.447 234 V N 0.514 120.466 119.914 0.063 0.000 2.261 234 V HA -0.287 3.831 4.120 -0.003 0.000 0.246 234 V C 2.466 178.582 176.094 0.036 0.000 1.047 234 V CA 2.545 64.880 62.300 0.058 0.000 1.015 234 V CB -1.061 30.794 31.823 0.054 0.000 0.642 234 V HN 0.790 nan 8.190 nan 0.000 0.446 235 N N 0.152 118.875 118.700 0.039 0.000 2.036 235 N HA -0.197 4.541 4.740 -0.003 0.000 0.195 235 N C 1.645 177.170 175.510 0.024 0.000 1.037 235 N CA 1.959 55.034 53.050 0.042 0.000 0.855 235 N CB -0.383 38.128 38.487 0.040 0.000 1.033 235 N HN 0.448 nan 8.380 nan 0.000 0.423 236 L N -0.488 120.746 121.223 0.018 0.000 2.191 236 L HA -0.101 4.237 4.340 -0.003 0.000 0.212 236 L C 2.348 179.204 176.870 -0.023 0.000 1.103 236 L CA 1.005 55.850 54.840 0.008 0.000 0.769 236 L CB -0.573 41.497 42.059 0.019 0.000 0.908 236 L HN 0.280 nan 8.230 nan 0.000 0.438 237 A N -0.160 122.635 122.820 -0.041 0.000 1.873 237 A HA -0.117 4.201 4.320 -0.003 0.000 0.215 237 A C 2.324 179.806 177.584 -0.171 0.000 1.186 237 A CA 1.464 53.410 52.037 -0.152 0.000 0.616 237 A CB -0.723 18.205 19.000 -0.121 0.000 0.823 237 A HN 0.154 nan 8.150 nan 0.000 0.442 238 V N 0.396 120.270 119.914 -0.065 0.000 2.287 238 V HA -0.292 3.826 4.120 -0.003 0.000 0.248 238 V C 2.586 178.675 176.094 -0.009 0.000 1.053 238 V CA 2.058 64.352 62.300 -0.011 0.000 1.027 238 V CB -0.881 30.989 31.823 0.079 0.000 0.646 238 V HN 0.558 nan 8.190 nan 0.000 0.447 239 L N -0.268 120.951 121.223 -0.008 0.000 2.017 239 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 239 L C 2.627 179.485 176.870 -0.021 0.000 1.073 239 L CA 2.083 56.921 54.840 -0.003 0.000 0.745 239 L CB -0.661 41.400 42.059 0.004 0.000 0.894 239 L HN 0.328 nan 8.230 nan 0.000 0.432 240 K N 0.695 121.064 120.400 -0.052 0.000 2.026 240 K HA -0.191 4.127 4.320 -0.003 0.000 0.208 240 K C 2.176 178.738 176.600 -0.064 0.000 1.048 240 K CA 1.369 57.624 56.287 -0.052 0.000 0.929 240 K CB -0.110 32.345 32.500 -0.075 0.000 0.713 240 K HN 0.218 nan 8.250 nan 0.000 0.439 241 L N 0.988 122.132 121.223 -0.132 0.000 2.042 241 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 241 L C 2.392 179.258 176.870 -0.007 0.000 1.076 241 L CA 1.427 56.213 54.840 -0.090 0.000 0.749 241 L CB -0.602 41.379 42.059 -0.130 0.000 0.893 241 L HN 0.349 nan 8.230 nan 0.000 0.432 242 N N 0.295 119.001 118.700 0.011 0.000 2.188 242 N HA -0.197 4.541 4.740 -0.003 0.000 0.184 242 N C 1.697 177.224 175.510 0.027 0.000 1.018 242 N CA 1.254 54.327 53.050 0.038 0.000 0.858 242 N CB 0.073 38.586 38.487 0.042 0.000 0.989 242 N HN 0.284 nan 8.380 nan 0.000 0.426 243 E N -0.598 119.611 120.200 0.015 0.000 2.347 243 E HA -0.068 4.280 4.350 -0.003 0.000 0.196 243 E C 1.213 177.827 176.600 0.022 0.000 1.008 243 E CA 0.520 56.929 56.400 0.017 0.000 0.852 243 E CB 0.085 29.793 29.700 0.013 0.000 0.783 243 E HN 0.556 nan 8.360 nan 0.000 0.505 244 Q N -1.121 118.694 119.800 0.026 0.000 2.319 244 Q HA 0.113 4.451 4.340 -0.003 0.000 0.202 244 Q C 1.017 177.041 176.000 0.039 0.000 0.896 244 Q CA 0.378 56.202 55.803 0.035 0.000 0.942 244 Q CB 1.166 29.931 28.738 0.047 0.000 1.083 244 Q HN 0.354 nan 8.270 nan 0.000 0.510 245 G N 1.062 109.887 108.800 0.041 0.000 2.179 245 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.260 245 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.260 245 G C 0.670 175.611 174.900 0.067 0.000 0.977 245 G CA 0.372 45.503 45.100 0.052 0.000 0.641 245 G HN 0.384 nan 8.290 nan 0.000 0.533 246 L N 0.463 121.722 121.223 0.060 0.000 2.012 246 L HA 0.000 4.338 4.340 -0.003 0.000 0.210 246 L C 2.813 179.738 176.870 0.092 0.000 1.073 246 L CA 2.674 57.553 54.840 0.065 0.000 0.748 246 L CB -0.887 41.197 42.059 0.042 0.000 0.891 246 L HN 0.497 nan 8.230 nan 0.000 0.431 247 L N -0.188 121.101 121.223 0.109 0.000 1.970 247 L HA -0.291 4.047 4.340 -0.003 0.000 0.212 247 L C 2.314 179.349 176.870 0.275 0.000 1.071 247 L CA 1.996 56.956 54.840 0.200 0.000 0.751 247 L CB -0.880 41.314 42.059 0.225 0.000 0.889 247 L HN 0.249 nan 8.230 nan 0.000 0.432 248 D N -0.239 120.277 120.400 0.193 0.000 2.182 248 D HA -0.185 4.453 4.640 -0.003 0.000 0.201 248 D C 2.165 178.589 176.300 0.206 0.000 0.986 248 D CA 1.042 55.149 54.000 0.178 0.000 0.847 248 D CB -0.037 40.827 40.800 0.107 0.000 0.942 248 D HN 0.177 nan 8.370 nan 0.000 0.467 249 K N -0.248 120.259 120.400 0.178 0.000 2.025 249 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 249 K C 1.845 178.593 176.600 0.248 0.000 1.049 249 K CA 0.500 56.887 56.287 0.168 0.000 0.933 249 K CB -0.089 32.481 32.500 0.117 0.000 0.714 249 K HN 0.033 nan 8.250 nan 0.000 0.438 250 L N 1.713 123.114 121.223 0.296 0.000 2.046 250 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 250 L C 2.286 179.650 176.870 0.825 0.000 1.077 250 L CA 1.715 56.819 54.840 0.440 0.000 0.747 250 L CB -0.584 41.536 42.059 0.101 0.000 0.896 250 L HN 0.121 nan 8.230 nan 0.000 0.432 251 K N -0.497 120.373 120.400 0.783 0.000 1.984 251 K HA -0.236 4.082 4.320 -0.003 0.000 0.209 251 K C 2.047 179.006 176.600 0.598 0.000 1.046 251 K CA 1.793 58.455 56.287 0.625 0.000 0.934 251 K CB -0.230 32.371 32.500 0.169 0.000 0.717 251 K HN 0.222 nan 8.250 nan 0.000 0.438 252 N N 0.799 119.763 118.700 0.440 0.000 2.091 252 N HA -0.260 4.478 4.740 -0.003 0.000 0.193 252 N C 1.705 177.462 175.510 0.412 0.000 1.021 252 N CA 1.958 55.291 53.050 0.470 0.000 0.862 252 N CB -0.051 38.611 38.487 0.292 0.000 1.018 252 N HN 0.237 nan 8.380 nan 0.000 0.429 253 K N -0.767 119.816 120.400 0.306 0.000 2.002 253 K HA -0.152 4.166 4.320 -0.003 0.000 0.209 253 K C 1.405 178.000 176.600 -0.009 0.000 1.048 253 K CA 1.562 57.898 56.287 0.083 0.000 0.930 253 K CB -0.367 32.106 32.500 -0.046 0.000 0.714 253 K HN 0.317 nan 8.250 nan 0.000 0.438 254 W N -0.790 120.678 121.300 0.279 0.000 2.937 254 W HA 0.018 4.675 4.660 -0.004 0.000 0.245 254 W C 1.689 178.203 176.519 -0.010 0.000 1.306 254 W CA -0.433 56.983 57.345 0.117 0.000 1.470 254 W CB 0.127 29.634 29.460 0.078 0.000 1.132 254 W HN 0.266 nan 8.180 nan 0.000 0.675 255 W N -2.821 118.542 121.300 0.105 0.000 2.792 255 W HA 0.053 4.711 4.660 -0.004 0.000 0.262 255 W C 0.905 177.122 176.519 -0.503 0.000 1.212 255 W CA 0.556 57.783 57.345 -0.198 0.000 1.433 255 W CB -0.252 28.982 29.460 -0.376 0.000 1.004 255 W HN -0.061 nan 8.180 nan 0.000 0.608 256 Y N -0.414 120.062 120.300 0.293 0.000 2.638 256 Y HA 0.058 4.606 4.550 -0.004 0.000 0.275 256 Y C 1.864 177.809 175.900 0.074 0.000 1.122 256 Y CA 0.219 58.414 58.100 0.158 0.000 1.266 256 Y CB -0.647 37.898 38.460 0.141 0.000 1.317 256 Y HN -0.308 nan 8.280 nan 0.000 0.501 257 D N 0.739 121.244 120.400 0.176 0.000 2.144 257 D HA -0.077 4.561 4.640 -0.003 0.000 0.200 257 D C 0.984 177.280 176.300 -0.007 0.000 0.978 257 D CA 1.355 55.390 54.000 0.057 0.000 0.833 257 D CB -0.111 40.683 40.800 -0.009 0.000 0.961 257 D HN 0.258 nan 8.370 nan 0.000 0.470 258 K N 0.511 120.885 120.400 -0.043 0.000 2.500 258 K HA 0.264 4.582 4.320 -0.003 0.000 0.206 258 K C 0.721 177.307 176.600 -0.023 0.000 1.034 258 K CA -0.294 55.954 56.287 -0.065 0.000 1.179 258 K CB 1.050 33.466 32.500 -0.139 0.000 0.884 258 K HN -0.041 nan 8.250 nan 0.000 0.493 259 G N 0.959 109.763 108.800 0.006 0.000 2.432 259 G HA2 0.005 3.963 3.960 -0.003 0.000 0.257 259 G HA3 0.005 3.963 3.960 -0.003 0.000 0.257 259 G C 0.073 174.971 174.900 -0.004 0.000 1.238 259 G CA -0.382 44.715 45.100 -0.006 0.000 0.838 259 G HN 0.240 nan 8.290 nan 0.000 0.547 260 E N 0.096 120.278 120.200 -0.030 0.000 2.479 260 E HA 0.065 4.413 4.350 -0.003 0.000 0.193 260 E C 0.510 177.107 176.600 -0.004 0.000 1.049 260 E CA -0.110 56.279 56.400 -0.020 0.000 0.870 260 E CB 0.268 29.946 29.700 -0.037 0.000 0.944 260 E HN 0.456 nan 8.360 nan 0.000 0.492 261 c N 0.000 118.605 118.600 0.009 0.000 2.653 261 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 261 c CA 0.000 56.341 56.329 0.019 0.000 1.963 261 c CB 0.000 42.522 42.510 0.020 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568