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_B 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 0.000 174.690 174.700 -0.016 0.000 1.109 5 T CA 0.000 62.117 62.100 0.028 0.000 1.349 5 T CB 0.000 68.886 68.868 0.030 0.000 0.612 6 V N 3.489 123.376 119.914 -0.045 0.000 2.521 6 V HA 0.210 4.326 4.120 -0.007 0.000 0.286 6 V C 0.587 176.668 176.094 -0.021 0.000 1.034 6 V CA -0.336 61.857 62.300 -0.179 0.000 1.045 6 V CB 1.045 32.492 31.823 -0.627 0.000 0.974 6 V HN 0.710 nan 8.190 nan 0.000 0.480 7 V N 6.476 126.359 119.914 -0.051 0.000 2.368 7 V HA 0.226 4.342 4.120 -0.007 0.000 0.266 7 V C 0.142 176.227 176.094 -0.015 0.000 1.045 7 V CA -0.363 61.931 62.300 -0.010 0.000 0.899 7 V CB 1.288 33.094 31.823 -0.027 0.000 1.006 7 V HN 0.605 nan 8.190 nan 0.000 0.470 8 V N 4.504 124.441 119.914 0.039 0.000 2.383 8 V HA 0.304 4.420 4.120 -0.007 0.000 0.275 8 V C 0.544 176.621 176.094 -0.029 0.000 1.036 8 V CA -0.033 62.277 62.300 0.017 0.000 0.889 8 V CB 1.736 33.612 31.823 0.089 0.000 0.985 8 V HN 0.902 nan 8.190 nan 0.000 0.459 9 T N 4.222 118.741 114.554 -0.057 0.000 2.799 9 T HA 0.566 4.912 4.350 -0.007 0.000 0.286 9 T C 0.024 174.663 174.700 -0.103 0.000 0.973 9 T CA 0.190 62.240 62.100 -0.083 0.000 1.035 9 T CB 1.239 70.060 68.868 -0.078 0.000 0.932 9 T HN 0.960 nan 8.240 nan 0.000 0.469 10 T N 3.778 118.245 114.554 -0.144 0.000 2.544 10 T HA 0.802 5.148 4.350 -0.007 0.000 0.244 10 T C -1.387 173.184 174.700 -0.214 0.000 0.829 10 T CA -0.551 61.450 62.100 -0.164 0.000 1.210 10 T CB 0.654 69.419 68.868 -0.171 0.000 1.487 10 T HN 0.686 nan 8.240 nan 0.000 0.488 11 I N 0.002 120.437 120.570 -0.226 0.000 2.897 11 I HA 0.416 4.582 4.170 -0.007 0.000 0.299 11 I C -1.784 174.227 176.117 -0.177 0.000 1.527 11 I CA -1.113 60.033 61.300 -0.255 0.000 0.979 11 I CB 1.700 39.423 38.000 -0.462 0.000 1.360 11 I HN 0.593 nan 8.210 nan 0.000 0.495 12 L N 4.530 125.672 121.223 -0.135 0.000 2.295 12 L HA 0.450 4.786 4.340 -0.007 0.000 0.288 12 L C -0.753 176.103 176.870 -0.023 0.000 1.079 12 L CA 0.232 55.034 54.840 -0.063 0.000 0.830 12 L CB 0.378 42.416 42.059 -0.035 0.000 1.200 12 L HN 0.418 nan 8.230 nan 0.000 0.438 13 E N 1.840 122.049 120.200 0.015 0.000 2.321 13 E HA 0.348 4.694 4.350 -0.007 0.000 0.281 13 E C -1.363 175.279 176.600 0.070 0.000 0.910 13 E CA -0.378 56.075 56.400 0.089 0.000 0.770 13 E CB 1.843 31.633 29.700 0.149 0.000 1.225 13 E HN 0.330 nan 8.360 nan 0.000 0.417 14 S N 5.126 120.771 115.700 -0.091 0.000 2.537 14 S HA 0.400 4.866 4.470 -0.007 0.000 0.275 14 S C -2.008 171.990 174.600 -1.004 0.000 1.272 14 S CA -1.047 56.875 58.200 -0.462 0.000 1.050 14 S CB 1.286 64.240 63.200 -0.412 0.000 0.961 14 S HN 0.474 nan 8.310 nan 0.000 0.496 15 P HA 0.196 nan 4.420 nan 0.000 0.266 15 P C 0.021 176.845 177.300 -0.795 0.000 1.561 15 P CA -0.141 62.361 63.100 -0.996 0.000 1.089 15 P CB -0.084 31.060 31.700 -0.926 0.000 1.534 16 Y N 0.409 120.491 120.300 -0.363 0.000 2.165 16 Y HA -0.028 4.519 4.550 -0.006 0.000 0.286 16 Y C 1.656 177.388 175.900 -0.280 0.000 1.155 16 Y CA 1.135 59.111 58.100 -0.206 0.000 1.164 16 Y CB -0.409 37.990 38.460 -0.101 0.000 0.978 16 Y HN -0.090 nan 8.280 nan 0.000 0.513 17 V N 1.001 120.843 119.914 -0.120 0.000 2.950 17 V HA 0.555 4.671 4.120 -0.007 0.000 0.295 17 V C -1.454 174.593 176.094 -0.079 0.000 1.297 17 V CA -1.021 61.194 62.300 -0.142 0.000 0.962 17 V CB 1.798 33.556 31.823 -0.108 0.000 1.081 17 V HN 0.206 nan 8.190 nan 0.000 0.432 18 M N 5.453 125.039 119.600 -0.024 0.000 2.603 18 M HA 0.619 5.095 4.480 -0.007 0.000 0.275 18 M C -1.319 175.047 176.300 0.109 0.000 1.226 18 M CA -0.918 54.407 55.300 0.042 0.000 0.870 18 M CB 2.125 34.732 32.600 0.011 0.000 1.716 18 M HN 0.458 nan 8.290 nan 0.000 0.482 19 M N 2.179 121.827 119.600 0.081 0.000 2.238 19 M HA 0.320 4.796 4.480 -0.007 0.000 0.350 19 M C -0.138 176.253 176.300 0.151 0.000 1.321 19 M CA 0.656 55.982 55.300 0.043 0.000 1.097 19 M CB -0.377 32.162 32.600 -0.102 0.000 1.713 19 M HN 0.596 nan 8.290 nan 0.000 0.455 20 K N 2.042 122.539 120.400 0.162 0.000 2.168 20 K HA 0.165 4.481 4.320 -0.007 0.000 0.258 20 K C 0.730 177.420 176.600 0.151 0.000 1.010 20 K CA -0.476 55.901 56.287 0.150 0.000 0.929 20 K CB 0.918 33.482 32.500 0.107 0.000 0.998 20 K HN 0.469 nan 8.250 nan 0.000 0.479 21 K N 1.370 121.817 120.400 0.079 0.000 2.633 21 K HA -0.129 4.187 4.320 -0.007 0.000 0.193 21 K C -0.123 176.432 176.600 -0.076 0.000 1.033 21 K CA 0.874 57.171 56.287 0.017 0.000 0.980 21 K CB -0.290 32.223 32.500 0.021 0.000 0.800 21 K HN 0.504 nan 8.250 nan 0.000 0.493 22 N N -2.277 116.358 118.700 -0.109 0.000 2.330 22 N HA -0.037 4.699 4.740 -0.007 0.000 0.249 22 N C 0.453 175.850 175.510 -0.189 0.000 1.413 22 N CA -0.332 52.615 53.050 -0.173 0.000 0.817 22 N CB -0.462 37.976 38.487 -0.081 0.000 1.362 22 N HN 0.145 nan 8.380 nan 0.000 0.499 23 H N 1.057 120.099 119.070 -0.047 0.000 2.390 23 H HA -0.157 4.396 4.556 -0.006 0.000 0.298 23 H C 1.609 176.891 175.328 -0.077 0.000 1.106 23 H CA 1.870 57.865 56.048 -0.087 0.000 1.297 23 H CB -0.140 29.549 29.762 -0.122 0.000 1.375 23 H HN 0.414 nan 8.280 nan 0.000 0.509 24 E N 1.084 121.150 120.200 -0.223 0.000 2.219 24 E HA -0.235 4.111 4.350 -0.007 0.000 0.198 24 E C 1.883 178.461 176.600 -0.037 0.000 0.998 24 E CA 1.664 58.038 56.400 -0.044 0.000 0.818 24 E CB -0.446 29.179 29.700 -0.126 0.000 0.741 24 E HN 0.650 nan 8.360 nan 0.000 0.477 25 M N 0.310 119.870 119.600 -0.067 0.000 2.357 25 M HA 0.161 4.637 4.480 -0.007 0.000 0.266 25 M C 1.230 177.514 176.300 -0.028 0.000 1.095 25 M CA 0.373 55.648 55.300 -0.042 0.000 1.156 25 M CB 0.185 32.755 32.600 -0.049 0.000 1.365 25 M HN -0.049 nan 8.290 nan 0.000 0.447 26 L N 0.834 122.041 121.223 -0.027 0.000 2.475 26 L HA 0.175 4.511 4.340 -0.007 0.000 0.253 26 L C -0.201 176.648 176.870 -0.035 0.000 1.198 26 L CA -0.183 54.641 54.840 -0.027 0.000 0.814 26 L CB 0.456 42.499 42.059 -0.027 0.000 1.134 26 L HN 0.210 nan 8.230 nan 0.000 0.478 27 E N -0.994 119.181 120.200 -0.043 0.000 2.412 27 E HA 0.660 5.006 4.350 -0.007 0.000 0.279 27 E C -0.137 176.436 176.600 -0.045 0.000 0.984 27 E CA -0.446 55.925 56.400 -0.047 0.000 0.788 27 E CB 1.537 31.223 29.700 -0.025 0.000 1.277 27 E HN 0.705 nan 8.360 nan 0.000 0.455 28 G N 1.978 110.758 108.800 -0.032 0.000 2.514 28 G HA2 -0.370 3.587 3.960 -0.007 0.000 0.265 28 G HA3 -0.370 3.587 3.960 -0.007 0.000 0.265 28 G C 0.391 175.326 174.900 0.059 0.000 1.150 28 G CA 0.459 45.566 45.100 0.011 0.000 0.959 28 G HN 0.544 nan 8.290 nan 0.000 0.556 29 N N 1.662 120.399 118.700 0.062 0.000 2.409 29 N HA 0.066 4.802 4.740 -0.007 0.000 0.179 29 N C 1.876 177.461 175.510 0.125 0.000 1.032 29 N CA 1.364 54.508 53.050 0.156 0.000 0.898 29 N CB -0.123 38.368 38.487 0.008 0.000 0.971 29 N HN 0.563 nan 8.380 nan 0.000 0.441 30 E N 0.490 120.701 120.200 0.019 0.000 2.472 30 E HA -0.048 4.298 4.350 -0.007 0.000 0.200 30 E C 1.396 177.961 176.600 -0.059 0.000 1.046 30 E CA 0.280 56.682 56.400 0.003 0.000 0.871 30 E CB -0.034 29.663 29.700 -0.005 0.000 0.806 30 E HN 0.419 nan 8.360 nan 0.000 0.533 31 R N -0.288 120.076 120.500 -0.227 0.000 2.193 31 R HA -0.004 4.332 4.340 -0.007 0.000 0.213 31 R C 0.240 176.274 176.300 -0.443 0.000 1.055 31 R CA 0.569 56.428 56.100 -0.402 0.000 0.995 31 R CB 0.098 29.965 30.300 -0.723 0.000 0.893 31 R HN 0.130 nan 8.270 nan 0.000 0.459 32 Y N 0.547 120.866 120.300 0.032 0.000 2.496 32 Y HA 0.315 4.861 4.550 -0.006 0.000 0.331 32 Y C 0.289 176.207 175.900 0.030 0.000 1.140 32 Y CA -1.295 56.813 58.100 0.014 0.000 1.166 32 Y CB 1.092 39.547 38.460 -0.009 0.000 1.249 32 Y HN 0.001 nan 8.280 nan 0.000 0.479 33 E N -0.121 120.177 120.200 0.164 0.000 2.430 33 E HA 0.777 5.123 4.350 -0.007 0.000 0.279 33 E C -0.810 175.643 176.600 -0.246 0.000 1.003 33 E CA -1.152 55.301 56.400 0.089 0.000 0.801 33 E CB 2.392 32.245 29.700 0.255 0.000 1.313 33 E HN 0.960 nan 8.360 nan 0.000 0.459 34 G N -0.049 108.289 108.800 -0.771 0.000 2.340 34 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.527 34 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.527 34 G C -0.428 173.640 174.900 -1.387 0.000 1.381 34 G CA -0.311 43.714 45.100 -1.793 0.000 1.001 34 G HN 0.694 nan 8.290 nan 0.000 0.626 35 Y N -0.162 119.164 120.300 -1.623 0.000 2.102 35 Y HA -0.251 4.295 4.550 -0.007 0.000 0.280 35 Y C 3.037 178.772 175.900 -0.276 0.000 1.178 35 Y CA 3.327 61.036 58.100 -0.652 0.000 1.146 35 Y CB -0.323 38.007 38.460 -0.217 0.000 0.968 35 Y HN 0.595 nan 8.280 nan 0.000 0.504 36 C N -1.151 118.130 119.300 -0.032 0.000 2.446 36 C HA -0.074 4.382 4.460 -0.007 0.000 0.279 36 C C 2.714 177.607 174.990 -0.161 0.000 1.366 36 C CA 0.766 59.738 59.018 -0.077 0.000 1.763 36 C CB -1.086 26.662 27.740 0.013 0.000 1.929 36 C HN 0.526 nan 8.230 nan 0.000 0.509 37 V N 1.187 121.004 119.914 -0.163 0.000 2.343 37 V HA -0.192 3.924 4.120 -0.007 0.000 0.247 37 V C 2.112 178.177 176.094 -0.048 0.000 1.051 37 V CA 2.113 64.373 62.300 -0.067 0.000 1.036 37 V CB -0.605 31.204 31.823 -0.024 0.000 0.654 37 V HN 0.493 nan 8.190 nan 0.000 0.451 38 D N -0.116 120.228 120.400 -0.092 0.000 2.097 38 D HA -0.119 4.517 4.640 -0.007 0.000 0.197 38 D C 2.009 178.219 176.300 -0.150 0.000 0.984 38 D CA 1.019 54.986 54.000 -0.055 0.000 0.826 38 D CB -0.249 40.555 40.800 0.008 0.000 0.973 38 D HN 0.323 nan 8.370 nan 0.000 0.460 39 L N 1.132 122.185 121.223 -0.283 0.000 2.079 39 L HA -0.113 4.223 4.340 -0.007 0.000 0.210 39 L C 2.150 178.876 176.870 -0.239 0.000 1.081 39 L CA 1.660 56.317 54.840 -0.306 0.000 0.752 39 L CB -0.664 41.136 42.059 -0.431 0.000 0.896 39 L HN -0.041 nan 8.230 nan 0.000 0.433 40 A N -0.724 121.958 122.820 -0.230 0.000 1.933 40 A HA -0.093 4.223 4.320 -0.007 0.000 0.218 40 A C 2.452 179.794 177.584 -0.404 0.000 1.175 40 A CA 1.704 53.556 52.037 -0.309 0.000 0.628 40 A CB -1.093 17.742 19.000 -0.275 0.000 0.814 40 A HN 0.554 nan 8.150 nan 0.000 0.444 41 A N -0.152 122.559 122.820 -0.182 0.000 1.877 41 A HA -0.166 4.150 4.320 -0.007 0.000 0.216 41 A C 1.943 179.463 177.584 -0.107 0.000 1.186 41 A CA 1.672 53.675 52.037 -0.056 0.000 0.620 41 A CB -0.459 18.583 19.000 0.071 0.000 0.822 41 A HN 0.495 nan 8.150 nan 0.000 0.443 42 E N -0.096 120.051 120.200 -0.088 0.000 2.110 42 E HA -0.147 4.199 4.350 -0.007 0.000 0.193 42 E C 2.051 178.624 176.600 -0.044 0.000 0.988 42 E CA 0.914 57.302 56.400 -0.021 0.000 0.804 42 E CB -0.381 29.293 29.700 -0.044 0.000 0.745 42 E HN 0.556 nan 8.360 nan 0.000 0.458 43 I N 1.359 121.826 120.570 -0.172 0.000 2.142 43 I HA -0.205 3.961 4.170 -0.007 0.000 0.240 43 I C 2.509 178.412 176.117 -0.357 0.000 1.078 43 I CA 1.168 62.354 61.300 -0.189 0.000 1.343 43 I CB -1.592 36.307 38.000 -0.168 0.000 1.046 43 I HN -0.045 nan 8.210 nan 0.000 0.405 44 A N 0.539 122.963 122.820 -0.660 0.000 1.978 44 A HA -0.250 4.066 4.320 -0.007 0.000 0.220 44 A C 2.456 179.695 177.584 -0.575 0.000 1.170 44 A CA 1.880 53.211 52.037 -1.177 0.000 0.636 44 A CB -0.566 17.840 19.000 -0.990 0.000 0.810 44 A HN 0.438 nan 8.150 nan 0.000 0.448 45 K N -0.949 119.291 120.400 -0.266 0.000 1.984 45 K HA -0.204 4.112 4.320 -0.007 0.000 0.209 45 K C 1.659 178.164 176.600 -0.157 0.000 1.046 45 K CA 1.733 57.929 56.287 -0.151 0.000 0.934 45 K CB -0.330 32.129 32.500 -0.070 0.000 0.717 45 K HN 0.564 nan 8.250 nan 0.000 0.438 46 H N -1.275 117.707 119.070 -0.147 0.000 2.567 46 H HA 0.009 4.561 4.556 -0.007 0.000 0.276 46 H C 1.023 176.303 175.328 -0.081 0.000 1.016 46 H CA 0.759 56.753 56.048 -0.091 0.000 1.186 46 H CB 0.015 29.738 29.762 -0.064 0.000 1.351 46 H HN 0.218 nan 8.280 nan 0.000 0.605 47 C N -1.167 118.100 119.300 -0.054 0.000 3.559 47 C HA 0.402 4.858 4.460 -0.007 0.000 0.314 47 C C 1.361 176.361 174.990 0.016 0.000 1.419 47 C CA 0.186 59.210 59.018 0.009 0.000 1.775 47 C CB -0.255 27.536 27.740 0.086 0.000 2.430 47 C HN 0.748 nan 8.230 nan 0.000 0.686 48 G N 2.618 111.360 108.800 -0.095 0.000 2.370 48 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.293 48 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.293 48 G C -0.487 174.475 174.900 0.104 0.000 0.992 48 G CA 0.831 45.916 45.100 -0.026 0.000 1.247 48 G HN 0.942 nan 8.290 nan 0.000 0.505 49 F N -1.368 118.618 119.950 0.061 0.000 2.601 49 F HA 0.826 5.350 4.527 -0.006 0.000 0.309 49 F C -0.533 175.356 175.800 0.149 0.000 1.089 49 F CA -2.828 55.219 58.000 0.078 0.000 0.940 49 F CB 1.244 40.279 39.000 0.058 0.000 1.273 49 F HN -0.063 nan 8.300 nan 0.000 0.450 50 K N 3.104 123.780 120.400 0.460 0.000 2.276 50 K HA 0.313 4.629 4.320 -0.007 0.000 0.283 50 K C -1.158 175.725 176.600 0.471 0.000 1.044 50 K CA -0.242 56.250 56.287 0.342 0.000 0.944 50 K CB 1.096 33.685 32.500 0.149 0.000 1.012 50 K HN 0.927 nan 8.250 nan 0.000 0.472 51 Y N -1.086 119.361 120.300 0.244 0.000 2.545 51 Y HA 0.530 5.076 4.550 -0.007 0.000 0.348 51 Y C -0.587 175.378 175.900 0.108 0.000 1.002 51 Y CA -1.273 56.950 58.100 0.203 0.000 1.039 51 Y CB 1.689 40.358 38.460 0.349 0.000 1.271 51 Y HN 0.357 nan 8.280 nan 0.000 0.467 52 K N 4.186 124.661 120.400 0.125 0.000 2.394 52 K HA 0.469 4.785 4.320 -0.007 0.000 0.260 52 K C -1.691 174.974 176.600 0.108 0.000 0.967 52 K CA -0.530 55.778 56.287 0.036 0.000 0.855 52 K CB 1.042 33.557 32.500 0.025 0.000 1.101 52 K HN 0.952 nan 8.250 nan 0.000 0.433 53 L N 3.776 125.059 121.223 0.101 0.000 2.380 53 L HA 0.235 4.571 4.340 -0.007 0.000 0.273 53 L C 0.195 177.031 176.870 -0.056 0.000 1.138 53 L CA -0.003 54.858 54.840 0.035 0.000 0.832 53 L CB 1.198 43.237 42.059 -0.033 0.000 1.124 53 L HN 0.800 nan 8.230 nan 0.000 0.454 54 T N 1.092 115.581 114.554 -0.108 0.000 2.928 54 T HA 0.482 4.828 4.350 -0.007 0.000 0.296 54 T C -0.384 174.222 174.700 -0.156 0.000 1.000 54 T CA -0.868 61.171 62.100 -0.101 0.000 0.989 54 T CB 1.349 70.192 68.868 -0.041 0.000 1.005 54 T HN 0.131 nan 8.240 nan 0.000 0.442 55 I N 3.516 123.990 120.570 -0.161 0.000 2.588 55 I HA 0.134 4.300 4.170 -0.007 0.000 0.283 55 I C 1.294 177.347 176.117 -0.108 0.000 1.119 55 I CA -0.677 60.528 61.300 -0.158 0.000 1.419 55 I CB 1.122 39.053 38.000 -0.115 0.000 1.394 55 I HN 0.719 nan 8.210 nan 0.000 0.562 56 V N 7.761 127.598 119.914 -0.128 0.000 2.644 56 V HA 0.055 4.171 4.120 -0.007 0.000 0.305 56 V C 1.561 177.614 176.094 -0.069 0.000 1.053 56 V CA 0.841 63.079 62.300 -0.102 0.000 1.186 56 V CB 0.819 32.557 31.823 -0.142 0.000 0.895 56 V HN 1.026 nan 8.190 nan 0.000 0.490 57 G N 5.288 114.064 108.800 -0.039 0.000 2.586 57 G HA2 -0.311 3.646 3.960 -0.007 0.000 0.218 57 G HA3 -0.311 3.646 3.960 -0.007 0.000 0.218 57 G C 0.840 175.730 174.900 -0.018 0.000 1.216 57 G CA 1.097 46.185 45.100 -0.020 0.000 0.786 57 G HN 1.076 nan 8.290 nan 0.000 0.583 58 D N -0.453 119.941 120.400 -0.011 0.000 2.363 58 D HA 0.255 4.891 4.640 -0.007 0.000 0.226 58 D C 1.713 178.001 176.300 -0.020 0.000 1.020 58 D CA 0.778 54.775 54.000 -0.005 0.000 0.892 58 D CB -0.660 40.148 40.800 0.013 0.000 0.900 58 D HN 0.686 nan 8.370 nan 0.000 0.531 59 G N -0.014 108.756 108.800 -0.050 0.000 2.179 59 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.257 59 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.257 59 G C 0.067 174.907 174.900 -0.100 0.000 1.010 59 G CA 0.487 45.538 45.100 -0.082 0.000 0.736 59 G HN 0.505 nan 8.290 nan 0.000 0.513 60 K N -1.746 118.606 120.400 -0.079 0.000 2.185 60 K HA 0.633 4.949 4.320 -0.007 0.000 0.240 60 K C 0.649 177.187 176.600 -0.104 0.000 0.983 60 K CA -1.048 55.220 56.287 -0.033 0.000 0.873 60 K CB 1.113 33.642 32.500 0.048 0.000 1.118 60 K HN 0.005 nan 8.250 nan 0.000 0.441 61 Y N 0.272 120.584 120.300 0.020 0.000 2.177 61 Y HA 0.119 4.664 4.550 -0.008 0.000 0.291 61 Y C 1.061 176.993 175.900 0.055 0.000 1.117 61 Y CA 1.079 59.189 58.100 0.016 0.000 1.114 61 Y CB 0.614 39.078 38.460 0.007 0.000 1.017 61 Y HN 0.772 nan 8.280 nan 0.000 0.505 62 G N -0.775 108.189 108.800 0.274 0.000 1.950 62 G HA2 0.517 4.474 3.960 -0.007 0.000 0.231 62 G HA3 0.517 4.474 3.960 -0.007 0.000 0.231 62 G C -1.861 173.251 174.900 0.354 0.000 1.685 62 G CA -0.261 45.010 45.100 0.285 0.000 0.922 62 G HN 0.460 nan 8.290 nan 0.000 0.717 63 A N 2.476 125.498 122.820 0.336 0.000 2.594 63 A HA 0.868 5.184 4.320 -0.007 0.000 0.296 63 A C -0.162 177.282 177.584 -0.234 0.000 1.056 63 A CA -0.870 51.238 52.037 0.117 0.000 0.693 63 A CB 1.261 20.294 19.000 0.056 0.000 1.278 63 A HN 0.869 nan 8.150 nan 0.000 0.408 64 R N 0.758 120.794 120.500 -0.773 0.000 2.643 64 R HA 0.255 4.591 4.340 -0.007 0.000 0.270 64 R C -0.701 175.384 176.300 -0.358 0.000 1.061 64 R CA -0.240 55.348 56.100 -0.854 0.000 1.107 64 R CB 0.492 30.215 30.300 -0.963 0.000 0.999 64 R HN 0.728 nan 8.270 nan 0.000 0.460 65 D N 1.052 121.300 120.400 -0.252 0.000 2.264 65 D HA 0.124 4.760 4.640 -0.007 0.000 0.250 65 D C 0.894 177.122 176.300 -0.119 0.000 1.113 65 D CA 0.041 53.961 54.000 -0.133 0.000 0.871 65 D CB 1.519 42.270 40.800 -0.080 0.000 1.167 65 D HN 0.532 nan 8.370 nan 0.000 0.447 66 A N 4.105 126.874 122.820 -0.085 0.000 2.082 66 A HA -0.276 4.040 4.320 -0.007 0.000 0.224 66 A C 1.296 178.843 177.584 -0.060 0.000 1.179 66 A CA 2.661 54.658 52.037 -0.067 0.000 0.670 66 A CB -0.349 18.625 19.000 -0.044 0.000 0.817 66 A HN 0.765 nan 8.150 nan 0.000 0.475 67 D N -4.141 116.224 120.400 -0.058 0.000 2.403 67 D HA -0.032 4.604 4.640 -0.007 0.000 0.280 67 D C 1.620 177.890 176.300 -0.050 0.000 1.091 67 D CA 1.209 55.181 54.000 -0.047 0.000 0.884 67 D CB -1.078 39.701 40.800 -0.034 0.000 1.427 67 D HN 0.418 nan 8.370 nan 0.000 0.504 68 T N -1.134 113.386 114.554 -0.057 0.000 3.014 68 T HA 0.045 4.391 4.350 -0.007 0.000 0.263 68 T C 0.895 175.554 174.700 -0.069 0.000 1.078 68 T CA 0.781 62.849 62.100 -0.054 0.000 1.135 68 T CB -0.439 68.400 68.868 -0.049 0.000 0.895 68 T HN 0.157 nan 8.240 nan 0.000 0.480 69 K N 0.557 120.892 120.400 -0.109 0.000 3.069 69 K HA -0.118 4.198 4.320 -0.007 0.000 0.267 69 K C -0.569 175.926 176.600 -0.174 0.000 1.082 69 K CA 0.492 56.679 56.287 -0.166 0.000 0.782 69 K CB -2.038 30.399 32.500 -0.105 0.000 1.230 69 K HN 0.579 nan 8.250 nan 0.000 0.488 70 I N 0.503 120.998 120.570 -0.125 0.000 2.377 70 I HA 0.209 4.375 4.170 -0.007 0.000 0.293 70 I C 0.417 176.545 176.117 0.019 0.000 0.987 70 I CA -0.843 60.464 61.300 0.011 0.000 1.185 70 I CB 0.776 38.784 38.000 0.013 0.000 1.341 70 I HN 0.028 nan 8.210 nan 0.000 0.455 71 W N 6.488 127.945 121.300 0.263 0.000 2.322 71 W HA 0.055 4.715 4.660 -0.000 0.000 0.328 71 W C 0.608 177.244 176.519 0.195 0.000 1.395 71 W CA -0.045 57.403 57.345 0.171 0.000 1.267 71 W CB 0.051 29.520 29.460 0.015 0.000 1.259 71 W HN 0.532 nan 8.180 nan 0.000 0.560 72 N N 2.149 121.035 118.700 0.311 0.000 2.741 72 N HA 0.787 5.523 4.740 -0.007 0.000 0.310 72 N C 0.555 176.182 175.510 0.194 0.000 1.295 72 N CA -0.050 53.130 53.050 0.216 0.000 0.893 72 N CB 0.147 38.706 38.487 0.119 0.000 1.247 72 N HN 0.663 nan 8.380 nan 0.000 0.596 73 G N -0.871 107.999 108.800 0.116 0.000 2.692 73 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.248 73 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.248 73 G C 0.679 175.604 174.900 0.041 0.000 1.340 73 G CA 0.423 45.562 45.100 0.064 0.000 0.896 73 G HN 0.697 nan 8.290 nan 0.000 0.570 74 M N -0.556 119.038 119.600 -0.011 0.000 2.195 74 M HA -0.162 4.314 4.480 -0.007 0.000 0.260 74 M C 2.736 179.001 176.300 -0.058 0.000 1.066 74 M CA 2.154 57.428 55.300 -0.043 0.000 1.089 74 M CB -0.653 31.909 32.600 -0.064 0.000 1.377 74 M HN 0.403 nan 8.290 nan 0.000 0.411 75 V N 0.197 120.092 119.914 -0.031 0.000 2.295 75 V HA -0.205 3.911 4.120 -0.007 0.000 0.246 75 V C 2.617 178.581 176.094 -0.217 0.000 1.049 75 V CA 2.253 64.458 62.300 -0.159 0.000 1.024 75 V CB -1.700 30.051 31.823 -0.121 0.000 0.648 75 V HN 0.623 nan 8.190 nan 0.000 0.447 76 G N -0.902 107.885 108.800 -0.021 0.000 2.440 76 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.218 76 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.218 76 G C 1.480 176.330 174.900 -0.083 0.000 1.154 76 G CA 0.850 45.930 45.100 -0.034 0.000 0.767 76 G HN 0.557 nan 8.290 nan 0.000 0.552 77 E N -0.474 119.719 120.200 -0.011 0.000 2.333 77 E HA 0.024 4.370 4.350 -0.007 0.000 0.198 77 E C 2.407 178.957 176.600 -0.083 0.000 1.007 77 E CA 0.183 56.580 56.400 -0.006 0.000 0.845 77 E CB -0.037 29.653 29.700 -0.016 0.000 0.766 77 E HN 0.434 nan 8.360 nan 0.000 0.507 78 L N -0.547 120.570 121.223 -0.177 0.000 2.130 78 L HA -0.078 4.259 4.340 -0.007 0.000 0.200 78 L C 2.286 178.994 176.870 -0.271 0.000 1.075 78 L CA 0.398 55.112 54.840 -0.210 0.000 0.768 78 L CB -0.258 41.649 42.059 -0.253 0.000 0.933 78 L HN 0.031 nan 8.230 nan 0.000 0.451 79 V N -0.814 118.826 119.914 -0.457 0.000 2.469 79 V HA -0.288 3.829 4.120 -0.007 0.000 0.251 79 V C 1.610 177.440 176.094 -0.440 0.000 1.064 79 V CA 1.645 63.594 62.300 -0.585 0.000 1.066 79 V CB -0.784 30.452 31.823 -0.979 0.000 0.667 79 V HN 0.378 nan 8.190 nan 0.000 0.461 80 Y N 0.318 120.594 120.300 -0.040 0.000 2.532 80 Y HA 0.521 5.068 4.550 -0.005 0.000 0.283 80 Y C 1.845 177.729 175.900 -0.026 0.000 1.181 80 Y CA -0.537 57.553 58.100 -0.017 0.000 1.256 80 Y CB -0.377 38.089 38.460 0.010 0.000 1.112 80 Y HN 0.284 nan 8.280 nan 0.000 0.521 81 G N 0.337 109.161 108.800 0.040 0.000 2.166 81 G HA2 -0.369 3.587 3.960 -0.007 0.000 0.260 81 G HA3 -0.369 3.587 3.960 -0.007 0.000 0.260 81 G C 1.379 176.286 174.900 0.011 0.000 0.986 81 G CA 0.740 45.846 45.100 0.011 0.000 0.683 81 G HN 0.443 nan 8.290 nan 0.000 0.527 82 K N -0.281 120.133 120.400 0.024 0.000 2.228 82 K HA 0.428 4.744 4.320 -0.007 0.000 0.202 82 K C 1.283 177.875 176.600 -0.014 0.000 1.051 82 K CA 1.169 57.465 56.287 0.015 0.000 0.960 82 K CB 0.232 32.754 32.500 0.036 0.000 0.743 82 K HN 0.728 nan 8.250 nan 0.000 0.458 83 A N 0.588 123.386 122.820 -0.036 0.000 2.515 83 A HA 0.320 4.636 4.320 -0.007 0.000 0.296 83 A C -0.747 176.790 177.584 -0.078 0.000 1.094 83 A CA -0.745 51.260 52.037 -0.053 0.000 0.718 83 A CB 1.264 20.230 19.000 -0.057 0.000 1.307 83 A HN -0.042 nan 8.150 nan 0.000 0.408 84 D N -0.058 120.288 120.400 -0.089 0.000 2.367 84 D HA 0.246 4.882 4.640 -0.007 0.000 0.207 84 D C 0.084 176.304 176.300 -0.133 0.000 1.034 84 D CA 1.065 54.993 54.000 -0.121 0.000 0.861 84 D CB 0.762 41.469 40.800 -0.154 0.000 0.943 84 D HN 0.472 nan 8.370 nan 0.000 0.515 85 I N -0.472 120.031 120.570 -0.111 0.000 2.721 85 I HA 0.355 4.521 4.170 -0.007 0.000 0.292 85 I C -2.192 173.883 176.117 -0.072 0.000 1.674 85 I CA -0.656 60.586 61.300 -0.097 0.000 0.993 85 I CB 1.644 39.588 38.000 -0.094 0.000 1.448 85 I HN -0.184 nan 8.210 nan 0.000 0.500 86 A N 7.411 130.197 122.820 -0.057 0.000 2.331 86 A HA 0.837 5.153 4.320 -0.007 0.000 0.320 86 A C -1.020 176.568 177.584 0.006 0.000 1.138 86 A CA -0.453 51.562 52.037 -0.037 0.000 0.790 86 A CB 1.003 19.979 19.000 -0.040 0.000 1.206 86 A HN 0.540 nan 8.150 nan 0.000 0.470 87 I N 2.449 123.009 120.570 -0.017 0.000 2.668 87 I HA 0.541 4.707 4.170 -0.007 0.000 0.276 87 I C 0.238 176.335 176.117 -0.033 0.000 1.139 87 I CA 0.105 61.388 61.300 -0.029 0.000 1.133 87 I CB 0.835 38.780 38.000 -0.092 0.000 1.327 87 I HN 0.760 nan 8.210 nan 0.000 0.520 88 A N 5.910 128.759 122.820 0.049 0.000 2.568 88 A HA 0.819 5.135 4.320 -0.007 0.000 0.291 88 A C -2.742 174.881 177.584 0.063 0.000 1.159 88 A CA -1.257 50.795 52.037 0.025 0.000 0.679 88 A CB 1.181 20.177 19.000 -0.006 0.000 1.285 88 A HN 0.251 nan 8.150 nan 0.000 0.428 89 P HA 0.215 nan 4.420 nan 0.000 0.232 89 P C -0.860 176.034 177.300 -0.677 0.000 1.738 89 P CA 0.265 62.806 63.100 -0.932 0.000 0.948 89 P CB -0.322 30.410 31.700 -1.613 0.000 1.943 90 L N 1.044 122.206 121.223 -0.102 0.000 2.283 90 L HA 0.179 4.515 4.340 -0.007 0.000 0.287 90 L C 0.383 177.304 176.870 0.085 0.000 1.073 90 L CA -0.050 54.839 54.840 0.081 0.000 0.822 90 L CB 0.675 42.918 42.059 0.307 0.000 1.186 90 L HN 0.059 nan 8.230 nan 0.000 0.436 91 T N 5.244 119.823 114.554 0.042 0.000 2.870 91 T HA 0.252 4.598 4.350 -0.007 0.000 0.300 91 T C 0.441 174.960 174.700 -0.302 0.000 0.989 91 T CA -0.181 61.893 62.100 -0.043 0.000 1.139 91 T CB 0.432 69.280 68.868 -0.034 0.000 0.920 91 T HN 0.307 nan 8.240 nan 0.000 0.537 92 I N 4.470 124.612 120.570 -0.714 0.000 2.436 92 I HA 0.206 4.372 4.170 -0.007 0.000 0.289 92 I C 1.075 176.947 176.117 -0.409 0.000 1.083 92 I CA -0.110 60.444 61.300 -1.244 0.000 1.372 92 I CB 0.003 37.309 38.000 -1.156 0.000 1.408 92 I HN 0.695 nan 8.210 nan 0.000 0.516 93 T N 2.957 117.470 114.554 -0.068 0.000 2.906 93 T HA 0.335 4.681 4.350 -0.007 0.000 0.295 93 T C 0.544 175.313 174.700 0.114 0.000 1.061 93 T CA -0.901 61.217 62.100 0.029 0.000 1.000 93 T CB 2.034 70.940 68.868 0.064 0.000 1.103 93 T HN 0.341 nan 8.240 nan 0.000 0.486 94 L N 3.209 124.472 121.223 0.066 0.000 1.951 94 L HA -0.128 4.208 4.340 -0.007 0.000 0.222 94 L C 2.867 179.805 176.870 0.113 0.000 1.078 94 L CA 2.947 57.832 54.840 0.076 0.000 0.778 94 L CB -1.399 40.688 42.059 0.047 0.000 0.893 94 L HN 0.893 nan 8.230 nan 0.000 0.436 95 V N -1.622 118.375 119.914 0.138 0.000 2.418 95 V HA -0.375 3.741 4.120 -0.007 0.000 0.258 95 V C 2.549 178.784 176.094 0.234 0.000 1.088 95 V CA 2.492 64.925 62.300 0.220 0.000 1.091 95 V CB -1.091 30.896 31.823 0.274 0.000 0.669 95 V HN 0.613 nan 8.190 nan 0.000 0.461 96 R N 0.153 120.752 120.500 0.165 0.000 2.112 96 R HA 0.045 4.381 4.340 -0.007 0.000 0.216 96 R C 2.331 178.551 176.300 -0.133 0.000 1.080 96 R CA 1.091 57.164 56.100 -0.044 0.000 0.996 96 R CB -0.268 30.098 30.300 0.110 0.000 0.902 96 R HN 0.624 nan 8.270 nan 0.000 0.449 97 E N 1.350 121.593 120.200 0.072 0.000 2.515 97 E HA -0.133 4.213 4.350 -0.007 0.000 0.201 97 E C 0.996 177.578 176.600 -0.030 0.000 1.071 97 E CA 0.879 57.309 56.400 0.049 0.000 0.880 97 E CB 0.181 29.994 29.700 0.189 0.000 0.828 97 E HN 0.327 nan 8.360 nan 0.000 0.540 98 E N -0.855 119.324 120.200 -0.036 0.000 2.250 98 E HA -0.049 4.297 4.350 -0.007 0.000 0.192 98 E C 1.805 178.344 176.600 -0.101 0.000 0.986 98 E CA 1.079 57.463 56.400 -0.027 0.000 0.849 98 E CB 0.572 30.298 29.700 0.043 0.000 0.797 98 E HN 0.358 nan 8.360 nan 0.000 0.482 99 V N -1.050 118.722 119.914 -0.237 0.000 3.570 99 V HA 0.269 4.385 4.120 -0.007 0.000 0.257 99 V C 0.888 176.732 176.094 -0.416 0.000 1.272 99 V CA -0.188 61.890 62.300 -0.369 0.000 1.079 99 V CB -0.217 31.188 31.823 -0.696 0.000 0.829 99 V HN 0.126 nan 8.190 nan 0.000 0.454 100 I N -2.658 117.651 120.570 -0.434 0.000 3.322 100 I HA 0.722 4.889 4.170 -0.007 0.000 0.313 100 I C -1.596 174.290 176.117 -0.385 0.000 1.129 100 I CA -0.882 60.157 61.300 -0.435 0.000 0.963 100 I CB 2.188 39.852 38.000 -0.560 0.000 1.273 100 I HN -0.192 nan 8.210 nan 0.000 0.473 101 D N 2.033 122.223 120.400 -0.350 0.000 2.344 101 D HA 0.441 5.077 4.640 -0.007 0.000 0.239 101 D C -1.241 174.915 176.300 -0.240 0.000 1.064 101 D CA 0.094 53.958 54.000 -0.228 0.000 0.829 101 D CB 1.809 42.536 40.800 -0.122 0.000 1.129 101 D HN 0.224 nan 8.370 nan 0.000 0.506 102 F N 1.166 121.091 119.950 -0.041 0.000 2.399 102 F HA 0.200 4.723 4.527 -0.007 0.000 0.334 102 F C 1.495 177.293 175.800 -0.003 0.000 1.097 102 F CA -0.692 57.297 58.000 -0.019 0.000 1.076 102 F CB 1.210 40.193 39.000 -0.028 0.000 1.162 102 F HN 0.114 nan 8.300 nan 0.000 0.495 103 S N 2.641 118.505 115.700 0.273 0.000 2.655 103 S HA 0.418 4.884 4.470 -0.007 0.000 0.265 103 S C -0.071 174.600 174.600 0.119 0.000 1.240 103 S CA -1.119 57.179 58.200 0.162 0.000 0.986 103 S CB 0.661 63.963 63.200 0.170 0.000 0.985 103 S HN 0.364 nan 8.310 nan 0.000 0.562 104 K N 1.770 122.211 120.400 0.069 0.000 2.336 104 K HA 0.253 4.569 4.320 -0.007 0.000 0.262 104 K C -2.209 174.391 176.600 0.000 0.000 0.992 104 K CA -1.650 54.646 56.287 0.016 0.000 0.927 104 K CB -0.554 31.953 32.500 0.013 0.000 0.956 104 K HN 0.543 nan 8.250 nan 0.000 0.495 105 P HA -0.033 nan 4.420 nan 0.000 0.269 105 P C 0.018 177.274 177.300 -0.074 0.000 1.217 105 P CA 0.167 63.151 63.100 -0.194 0.000 0.783 105 P CB 0.204 31.747 31.700 -0.262 0.000 0.898 106 F N -0.753 119.233 119.950 0.061 0.000 2.706 106 F HA 0.575 5.098 4.527 -0.007 0.000 0.313 106 F C 0.263 176.141 175.800 0.130 0.000 1.096 106 F CA -0.740 57.325 58.000 0.108 0.000 1.219 106 F CB 0.261 39.361 39.000 0.167 0.000 1.051 106 F HN 0.149 nan 8.300 nan 0.000 0.568 107 M N 0.873 120.385 119.600 -0.147 0.000 2.449 107 M HA 0.476 4.952 4.480 -0.007 0.000 0.291 107 M C -1.775 174.308 176.300 -0.361 0.000 1.148 107 M CA -0.113 55.133 55.300 -0.091 0.000 0.925 107 M CB 1.998 34.683 32.600 0.142 0.000 1.767 107 M HN -0.046 nan 8.290 nan 0.000 0.503 108 S N 4.313 119.831 115.700 -0.302 0.000 2.681 108 S HA 0.983 5.449 4.470 -0.007 0.000 0.299 108 S C -0.884 173.480 174.600 -0.393 0.000 1.113 108 S CA -0.845 57.144 58.200 -0.352 0.000 1.013 108 S CB 1.861 64.922 63.200 -0.232 0.000 1.076 108 S HN 0.742 nan 8.310 nan 0.000 0.534 109 L N -2.031 118.958 121.223 -0.390 0.000 2.999 109 L HA 1.008 5.344 4.340 -0.007 0.000 0.274 109 L C -0.654 176.043 176.870 -0.288 0.000 1.044 109 L CA -0.928 53.710 54.840 -0.337 0.000 0.943 109 L CB 1.281 43.087 42.059 -0.422 0.000 1.522 109 L HN 0.839 nan 8.230 nan 0.000 0.400 110 G N 0.068 108.725 108.800 -0.239 0.000 2.660 110 G HA2 0.577 4.534 3.960 -0.007 0.000 0.290 110 G HA3 0.577 4.534 3.960 -0.007 0.000 0.290 110 G C -1.460 173.294 174.900 -0.243 0.000 1.432 110 G CA -0.987 43.958 45.100 -0.258 0.000 0.807 110 G HN 0.706 nan 8.290 nan 0.000 0.485 111 I N 2.560 122.928 120.570 -0.336 0.000 2.483 111 I HA 0.161 4.327 4.170 -0.007 0.000 0.291 111 I C 1.088 177.100 176.117 -0.175 0.000 1.112 111 I CA -0.043 61.078 61.300 -0.299 0.000 1.350 111 I CB 0.243 37.938 38.000 -0.510 0.000 1.419 111 I HN 0.512 nan 8.210 nan 0.000 0.523 112 S N 6.986 122.631 115.700 -0.093 0.000 2.690 112 S HA 0.722 5.188 4.470 -0.007 0.000 0.285 112 S C -0.316 174.282 174.600 -0.004 0.000 1.135 112 S CA -0.841 57.339 58.200 -0.034 0.000 1.020 112 S CB 1.850 65.044 63.200 -0.010 0.000 1.159 112 S HN 0.412 nan 8.310 nan 0.000 0.534 113 I N 0.606 121.186 120.570 0.016 0.000 2.465 113 I HA 0.386 4.552 4.170 -0.007 0.000 0.291 113 I C -0.646 175.491 176.117 0.033 0.000 1.014 113 I CA -0.462 60.848 61.300 0.017 0.000 1.093 113 I CB 1.943 39.949 38.000 0.009 0.000 1.267 113 I HN 0.586 nan 8.210 nan 0.000 0.431 114 M N 7.913 127.542 119.600 0.048 0.000 2.149 114 M HA 0.582 5.059 4.480 -0.007 0.000 0.342 114 M C -1.292 175.040 176.300 0.053 0.000 1.068 114 M CA -0.627 54.721 55.300 0.079 0.000 0.991 114 M CB 1.229 33.920 32.600 0.152 0.000 1.596 114 M HN 0.564 nan 8.290 nan 0.000 0.439 115 I N 1.635 122.233 120.570 0.047 0.000 2.892 115 I HA 0.574 4.741 4.170 -0.007 0.000 0.306 115 I C -0.920 175.227 176.117 0.050 0.000 1.078 115 I CA -0.843 60.480 61.300 0.037 0.000 1.032 115 I CB 1.677 39.691 38.000 0.024 0.000 1.229 115 I HN 0.653 nan 8.210 nan 0.000 0.435 116 K N 3.435 123.867 120.400 0.054 0.000 2.316 116 K HA 0.219 4.535 4.320 -0.007 0.000 0.289 116 K C -0.330 176.296 176.600 0.044 0.000 1.070 116 K CA -0.420 55.901 56.287 0.055 0.000 0.928 116 K CB 0.523 33.062 32.500 0.064 0.000 1.039 116 K HN 0.545 nan 8.250 nan 0.000 0.480 117 K N 2.610 123.034 120.400 0.041 0.000 2.472 117 K HA -0.194 4.122 4.320 -0.007 0.000 0.269 117 K C 0.763 177.382 176.600 0.030 0.000 1.056 117 K CA 1.631 57.939 56.287 0.034 0.000 1.158 117 K CB -0.018 32.501 32.500 0.032 0.000 0.821 117 K HN 1.075 nan 8.250 nan 0.000 0.486 118 G N 2.512 111.328 108.800 0.026 0.000 2.179 118 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.220 118 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.220 118 G C 0.239 175.153 174.900 0.023 0.000 0.990 118 G CA 0.114 45.228 45.100 0.023 0.000 0.646 118 G HN 0.559 nan 8.290 nan 0.000 0.517 119 T N 2.148 116.718 114.554 0.026 0.000 2.901 119 T HA 0.400 4.746 4.350 -0.007 0.000 0.301 119 T C -0.442 174.268 174.700 0.017 0.000 1.012 119 T CA 0.030 62.145 62.100 0.025 0.000 1.135 119 T CB 1.514 70.399 68.868 0.029 0.000 0.936 119 T HN 0.040 nan 8.240 nan 0.000 0.539 120 P HA 0.003 nan 4.420 nan 0.000 0.219 120 P C 0.709 178.009 177.300 0.000 0.000 1.146 120 P CA 0.597 63.702 63.100 0.008 0.000 0.808 120 P CB -0.192 31.513 31.700 0.008 0.000 0.779 121 I N -1.621 118.947 120.570 -0.004 0.000 2.945 121 I HA 0.185 4.351 4.170 -0.007 0.000 0.292 121 I C 0.835 176.944 176.117 -0.014 0.000 1.093 121 I CA -0.199 61.090 61.300 -0.018 0.000 1.336 121 I CB 0.779 38.757 38.000 -0.038 0.000 1.435 121 I HN -0.062 nan 8.210 nan 0.000 0.593 122 E N 1.926 122.115 120.200 -0.019 0.000 2.671 122 E HA 0.220 4.566 4.350 -0.007 0.000 0.204 122 E C -0.080 176.514 176.600 -0.010 0.000 0.940 122 E CA -0.048 56.347 56.400 -0.010 0.000 1.328 122 E CB 0.085 29.781 29.700 -0.005 0.000 1.214 122 E HN 0.846 nan 8.360 nan 0.000 0.624 123 S N -0.841 114.847 115.700 -0.020 0.000 2.757 123 S HA 0.735 5.201 4.470 -0.007 0.000 0.285 123 S C 0.750 175.336 174.600 -0.023 0.000 1.196 123 S CA -0.322 57.872 58.200 -0.010 0.000 0.856 123 S CB 0.846 64.040 63.200 -0.009 0.000 1.212 123 S HN 0.183 nan 8.310 nan 0.000 0.516 124 A N 0.804 123.631 122.820 0.012 0.000 1.855 124 A HA 0.155 4.471 4.320 -0.007 0.000 0.213 124 A C 1.787 179.346 177.584 -0.041 0.000 1.195 124 A CA 1.665 53.718 52.037 0.026 0.000 0.610 124 A CB -1.587 17.519 19.000 0.176 0.000 0.837 124 A HN 0.865 nan 8.150 nan 0.000 0.444 125 E N 1.008 121.178 120.200 -0.051 0.000 2.108 125 E HA -0.244 4.103 4.350 -0.007 0.000 0.203 125 E C 1.511 178.075 176.600 -0.060 0.000 1.022 125 E CA 1.814 58.176 56.400 -0.065 0.000 0.823 125 E CB -0.449 29.216 29.700 -0.059 0.000 0.744 125 E HN 0.624 nan 8.360 nan 0.000 0.456 126 D N 0.086 120.450 120.400 -0.060 0.000 2.108 126 D HA -0.180 4.456 4.640 -0.007 0.000 0.190 126 D C 2.015 178.262 176.300 -0.089 0.000 0.995 126 D CA 1.041 55.003 54.000 -0.062 0.000 0.834 126 D CB -0.478 40.288 40.800 -0.057 0.000 0.967 126 D HN 0.116 nan 8.370 nan 0.000 0.446 127 L N 0.916 122.041 121.223 -0.163 0.000 2.021 127 L HA -0.247 4.089 4.340 -0.007 0.000 0.215 127 L C 2.500 179.284 176.870 -0.143 0.000 1.074 127 L CA 1.710 56.370 54.840 -0.299 0.000 0.760 127 L CB -0.924 40.688 42.059 -0.745 0.000 0.889 127 L HN 0.136 nan 8.230 nan 0.000 0.433 128 S N -0.897 114.756 115.700 -0.078 0.000 2.462 128 S HA -0.163 4.303 4.470 -0.007 0.000 0.243 128 S C 1.795 176.396 174.600 0.002 0.000 1.003 128 S CA 0.833 59.047 58.200 0.022 0.000 0.970 128 S CB -0.138 63.072 63.200 0.016 0.000 0.762 128 S HN 0.345 nan 8.310 nan 0.000 0.510 129 K N 1.332 121.716 120.400 -0.026 0.000 2.107 129 K HA 0.233 4.549 4.320 -0.007 0.000 0.211 129 K C 1.019 177.594 176.600 -0.041 0.000 1.024 129 K CA 0.494 56.764 56.287 -0.029 0.000 0.953 129 K CB -0.871 31.612 32.500 -0.029 0.000 0.831 129 K HN 0.515 nan 8.250 nan 0.000 0.454 130 Q N 1.013 120.790 119.800 -0.038 0.000 2.395 130 Q HA 0.027 4.363 4.340 -0.007 0.000 0.271 130 Q C 0.327 176.278 176.000 -0.082 0.000 1.026 130 Q CA 0.657 56.436 55.803 -0.040 0.000 0.900 130 Q CB 0.498 29.226 28.738 -0.017 0.000 1.266 130 Q HN 0.417 nan 8.270 nan 0.000 0.430 131 T N -2.596 111.895 114.554 -0.105 0.000 3.145 131 T HA 0.128 4.474 4.350 -0.007 0.000 0.281 131 T C 0.852 175.515 174.700 -0.061 0.000 1.003 131 T CA -0.331 61.656 62.100 -0.188 0.000 0.901 131 T CB 0.359 69.123 68.868 -0.173 0.000 1.112 131 T HN 0.464 nan 8.240 nan 0.000 0.535 132 E N 1.544 121.734 120.200 -0.017 0.000 2.250 132 E HA 0.279 4.625 4.350 -0.007 0.000 0.192 132 E C 0.170 176.800 176.600 0.051 0.000 0.986 132 E CA 0.402 56.811 56.400 0.015 0.000 0.849 132 E CB 0.027 29.735 29.700 0.012 0.000 0.797 132 E HN 0.666 nan 8.360 nan 0.000 0.482 133 I N 1.382 121.997 120.570 0.076 0.000 2.460 133 I HA 0.373 4.539 4.170 -0.007 0.000 0.277 133 I C 0.067 176.331 176.117 0.246 0.000 1.057 133 I CA -0.974 60.409 61.300 0.139 0.000 1.179 133 I CB 1.118 39.187 38.000 0.114 0.000 1.329 133 I HN 0.006 nan 8.210 nan 0.000 0.478 134 A N 6.122 129.094 122.820 0.253 0.000 2.552 134 A HA 0.342 4.658 4.320 -0.007 0.000 0.241 134 A C -0.543 177.340 177.584 0.498 0.000 1.103 134 A CA 0.840 53.076 52.037 0.332 0.000 0.789 134 A CB 0.082 19.259 19.000 0.295 0.000 1.050 134 A HN 0.785 nan 8.150 nan 0.000 0.515 135 Y N -3.727 116.814 120.300 0.402 0.000 2.598 135 Y HA 0.594 5.140 4.550 -0.007 0.000 0.333 135 Y C -0.209 175.765 175.900 0.124 0.000 1.196 135 Y CA -0.520 57.651 58.100 0.119 0.000 1.145 135 Y CB 0.181 38.654 38.460 0.021 0.000 1.349 135 Y HN 1.328 nan 8.280 nan 0.000 0.469 136 G N 0.401 109.335 108.800 0.223 0.000 2.846 136 G HA2 0.741 4.697 3.960 -0.007 0.000 0.299 136 G HA3 0.741 4.697 3.960 -0.007 0.000 0.299 136 G C -1.027 174.050 174.900 0.295 0.000 1.242 136 G CA -0.318 44.844 45.100 0.104 0.000 0.800 136 G HN 1.366 nan 8.290 nan 0.000 0.538 137 T N -2.869 111.995 114.554 0.516 0.000 2.654 137 T HA 0.643 4.989 4.350 -0.007 0.000 0.289 137 T C -0.931 174.185 174.700 0.693 0.000 1.062 137 T CA -0.623 61.741 62.100 0.439 0.000 1.041 137 T CB 1.215 70.334 68.868 0.418 0.000 1.417 137 T HN 0.874 nan 8.240 nan 0.000 0.510 138 L N 1.795 123.282 121.223 0.440 0.000 2.453 138 L HA 0.318 4.654 4.340 -0.007 0.000 0.272 138 L C 1.350 178.381 176.870 0.269 0.000 1.182 138 L CA 0.361 55.441 54.840 0.400 0.000 0.858 138 L CB 0.316 42.534 42.059 0.264 0.000 1.120 138 L HN 0.894 nan 8.230 nan 0.000 0.474 139 D N 1.076 121.615 120.400 0.233 0.000 2.271 139 D HA -0.127 4.509 4.640 -0.007 0.000 0.207 139 D C -0.079 176.182 176.300 -0.065 0.000 0.983 139 D CA 1.422 55.450 54.000 0.047 0.000 0.878 139 D CB 0.289 41.153 40.800 0.107 0.000 0.920 139 D HN 0.391 nan 8.370 nan 0.000 0.479 140 S N -1.590 114.117 115.700 0.012 0.000 2.616 140 S HA 0.614 5.080 4.470 -0.007 0.000 0.276 140 S C -0.496 174.117 174.600 0.023 0.000 1.159 140 S CA -0.163 58.032 58.200 -0.008 0.000 1.000 140 S CB 0.652 63.850 63.200 -0.003 0.000 1.117 140 S HN 0.342 nan 8.310 nan 0.000 0.464 141 G N 1.909 110.714 108.800 0.008 0.000 2.341 141 G HA2 0.392 4.348 3.960 -0.007 0.000 0.299 141 G HA3 0.392 4.348 3.960 -0.007 0.000 0.299 141 G C 0.700 175.595 174.900 -0.008 0.000 1.274 141 G CA 0.202 45.310 45.100 0.013 0.000 0.853 141 G HN 1.200 nan 8.290 nan 0.000 0.493 142 S N -1.101 114.588 115.700 -0.019 0.000 2.368 142 S HA -0.085 4.381 4.470 -0.007 0.000 0.224 142 S C 2.114 176.689 174.600 -0.042 0.000 1.029 142 S CA 2.629 60.804 58.200 -0.041 0.000 0.988 142 S CB -0.772 62.391 63.200 -0.062 0.000 0.838 142 S HN 0.647 nan 8.310 nan 0.000 0.462 143 T N 1.907 116.444 114.554 -0.028 0.000 2.803 143 T HA -0.058 4.288 4.350 -0.007 0.000 0.269 143 T C 1.744 176.513 174.700 0.116 0.000 1.052 143 T CA 1.638 63.737 62.100 -0.001 0.000 1.136 143 T CB -0.303 68.572 68.868 0.012 0.000 0.864 143 T HN 0.555 nan 8.240 nan 0.000 0.467 144 K N 0.812 121.262 120.400 0.082 0.000 2.103 144 K HA -0.062 4.254 4.320 -0.007 0.000 0.204 144 K C 2.190 178.710 176.600 -0.133 0.000 1.052 144 K CA 1.036 57.357 56.287 0.056 0.000 0.945 144 K CB 0.045 32.532 32.500 -0.021 0.000 0.722 144 K HN 0.396 nan 8.250 nan 0.000 0.443 145 E N 0.077 120.204 120.200 -0.121 0.000 2.031 145 E HA -0.222 4.124 4.350 -0.007 0.000 0.193 145 E C 1.821 178.275 176.600 -0.245 0.000 0.994 145 E CA 1.354 57.643 56.400 -0.186 0.000 0.800 145 E CB -0.307 29.326 29.700 -0.111 0.000 0.752 145 E HN 0.270 nan 8.360 nan 0.000 0.447 146 F N 1.039 120.787 119.950 -0.337 0.000 2.085 146 F HA -0.302 4.220 4.527 -0.007 0.000 0.299 146 F C 1.860 177.326 175.800 -0.557 0.000 1.096 146 F CA 1.670 59.386 58.000 -0.475 0.000 1.227 146 F CB -0.352 38.266 39.000 -0.636 0.000 0.983 146 F HN -0.062 nan 8.300 nan 0.000 0.482 147 F N -0.113 119.550 119.950 -0.479 0.000 2.293 147 F HA 0.044 4.567 4.527 -0.007 0.000 0.297 147 F C 2.662 177.843 175.800 -1.032 0.000 1.089 147 F CA 1.235 58.881 58.000 -0.590 0.000 1.377 147 F CB -0.808 38.107 39.000 -0.141 0.000 1.051 147 F HN -0.141 nan 8.300 nan 0.000 0.511 148 R N 0.130 119.903 120.500 -1.211 0.000 2.066 148 R HA -0.124 4.212 4.340 -0.007 0.000 0.232 148 R C 2.401 178.337 176.300 -0.608 0.000 1.131 148 R CA 1.335 56.604 56.100 -1.385 0.000 0.955 148 R CB -0.113 29.684 30.300 -0.839 0.000 0.851 148 R HN 0.149 nan 8.270 nan 0.000 0.432 149 R N 0.354 120.575 120.500 -0.466 0.000 2.055 149 R HA -0.004 4.332 4.340 -0.007 0.000 0.228 149 R C 0.693 176.811 176.300 -0.304 0.000 1.143 149 R CA 0.892 56.808 56.100 -0.307 0.000 0.945 149 R CB -0.331 29.812 30.300 -0.262 0.000 0.841 149 R HN 0.015 nan 8.270 nan 0.000 0.429 150 S N 0.740 116.151 115.700 -0.483 0.000 2.643 150 S HA -0.094 4.372 4.470 -0.007 0.000 0.310 150 S C 0.354 174.860 174.600 -0.157 0.000 1.253 150 S CA 0.373 58.312 58.200 -0.434 0.000 1.047 150 S CB 0.376 63.107 63.200 -0.782 0.000 0.767 150 S HN 0.244 nan 8.310 nan 0.000 0.498 151 K N 3.878 124.232 120.400 -0.077 0.000 2.414 151 K HA 0.300 4.616 4.320 -0.007 0.000 0.204 151 K C -0.141 176.483 176.600 0.040 0.000 1.026 151 K CA 0.002 56.288 56.287 -0.003 0.000 1.108 151 K CB 0.181 32.676 32.500 -0.008 0.000 0.855 151 K HN 0.620 nan 8.250 nan 0.000 0.517 152 I N 1.002 121.623 120.570 0.084 0.000 2.365 152 I HA 0.054 4.220 4.170 -0.007 0.000 0.291 152 I C 1.652 177.809 176.117 0.067 0.000 1.004 152 I CA -0.358 60.998 61.300 0.093 0.000 1.311 152 I CB 1.535 39.642 38.000 0.178 0.000 1.401 152 I HN 0.015 nan 8.210 nan 0.000 0.491 153 A N 6.531 129.360 122.820 0.015 0.000 1.901 153 A HA -0.236 4.080 4.320 -0.007 0.000 0.227 153 A C 2.154 179.740 177.584 0.004 0.000 1.551 153 A CA 2.706 54.748 52.037 0.008 0.000 0.769 153 A CB -1.137 17.851 19.000 -0.020 0.000 0.845 153 A HN 0.612 nan 8.150 nan 0.000 0.481 154 V N -1.162 118.686 119.914 -0.109 0.000 2.278 154 V HA -0.321 3.795 4.120 -0.007 0.000 0.251 154 V C 2.402 178.510 176.094 0.023 0.000 1.062 154 V CA 2.573 64.793 62.300 -0.135 0.000 1.038 154 V CB -1.167 30.450 31.823 -0.344 0.000 0.646 154 V HN 0.545 nan 8.190 nan 0.000 0.447 155 F N 0.527 120.597 119.950 0.199 0.000 2.293 155 F HA -0.098 4.426 4.527 -0.006 0.000 0.300 155 F C 2.157 178.148 175.800 0.318 0.000 1.086 155 F CA 1.472 59.670 58.000 0.331 0.000 1.375 155 F CB -0.894 38.218 39.000 0.187 0.000 1.045 155 F HN 0.299 nan 8.300 nan 0.000 0.516 156 D N 0.321 120.935 120.400 0.356 0.000 2.091 156 D HA -0.174 4.462 4.640 -0.007 0.000 0.199 156 D C 2.212 178.693 176.300 0.301 0.000 0.980 156 D CA 1.217 55.404 54.000 0.311 0.000 0.831 156 D CB -0.144 40.772 40.800 0.193 0.000 0.987 156 D HN 0.105 nan 8.370 nan 0.000 0.460 157 K N -0.563 119.963 120.400 0.210 0.000 2.218 157 K HA -0.155 4.161 4.320 -0.007 0.000 0.205 157 K C 1.969 178.704 176.600 0.225 0.000 1.046 157 K CA 1.108 57.497 56.287 0.169 0.000 0.933 157 K CB -0.048 32.516 32.500 0.106 0.000 0.728 157 K HN 0.273 nan 8.250 nan 0.000 0.454 158 M N -1.045 118.739 119.600 0.305 0.000 2.334 158 M HA -0.098 4.378 4.480 -0.007 0.000 0.266 158 M C 1.923 178.454 176.300 0.384 0.000 1.082 158 M CA 0.908 56.426 55.300 0.364 0.000 1.141 158 M CB -0.267 32.542 32.600 0.348 0.000 1.380 158 M HN 0.367 nan 8.290 nan 0.000 0.440 159 W N 1.838 123.251 121.300 0.189 0.000 2.381 159 W HA -0.207 4.448 4.660 -0.008 0.000 0.301 159 W C 2.226 178.822 176.519 0.128 0.000 1.205 159 W CA 1.908 59.349 57.345 0.161 0.000 1.285 159 W CB -0.111 29.464 29.460 0.193 0.000 1.133 159 W HN 0.344 nan 8.180 nan 0.000 0.521 160 T N -1.736 112.819 114.554 0.001 0.000 2.833 160 T HA -0.346 4.000 4.350 -0.007 0.000 0.269 160 T C 1.524 176.139 174.700 -0.141 0.000 1.054 160 T CA 1.617 63.631 62.100 -0.142 0.000 1.135 160 T CB -1.191 67.682 68.868 0.008 0.000 0.869 160 T HN 0.356 nan 8.240 nan 0.000 0.466 161 Y N 2.125 122.339 120.300 -0.143 0.000 2.109 161 Y HA 0.122 4.668 4.550 -0.006 0.000 0.281 161 Y C 2.557 178.288 175.900 -0.282 0.000 1.113 161 Y CA 1.141 59.130 58.100 -0.185 0.000 1.098 161 Y CB -0.671 37.696 38.460 -0.156 0.000 0.996 161 Y HN 0.070 nan 8.280 nan 0.000 0.485 162 M N 0.418 119.593 119.600 -0.707 0.000 2.116 162 M HA -0.320 4.156 4.480 -0.007 0.000 0.255 162 M C 2.300 178.260 176.300 -0.565 0.000 1.075 162 M CA 2.032 56.848 55.300 -0.806 0.000 1.087 162 M CB -0.645 31.819 32.600 -0.227 0.000 1.340 162 M HN 0.317 nan 8.290 nan 0.000 0.402 163 R N 0.911 121.050 120.500 -0.601 0.000 2.410 163 R HA -0.178 4.158 4.340 -0.007 0.000 0.207 163 R C 0.808 176.911 176.300 -0.328 0.000 1.020 163 R CA 2.306 58.002 56.100 -0.674 0.000 0.796 163 R CB -0.515 29.280 30.300 -0.841 0.000 0.771 163 R HN 0.439 nan 8.270 nan 0.000 0.435 164 S N -0.273 115.243 115.700 -0.307 0.000 3.940 164 S HA 0.579 5.046 4.470 -0.007 0.000 0.210 164 S C -0.591 173.866 174.600 -0.239 0.000 1.419 164 S CA -0.330 57.748 58.200 -0.204 0.000 0.912 164 S CB 1.270 64.383 63.200 -0.144 0.000 1.489 164 S HN 0.535 nan 8.310 nan 0.000 0.469 165 A N 2.895 125.522 122.820 -0.322 0.000 2.457 165 A HA 0.629 4.945 4.320 -0.007 0.000 0.283 165 A C -0.205 177.211 177.584 -0.280 0.000 1.166 165 A CA -0.746 51.067 52.037 -0.373 0.000 0.740 165 A CB 0.870 19.381 19.000 -0.814 0.000 1.181 165 A HN 0.654 nan 8.150 nan 0.000 0.446 166 E N 2.706 122.808 120.200 -0.164 0.000 2.207 166 E HA 0.651 4.997 4.350 -0.007 0.000 0.270 166 E C -2.620 173.923 176.600 -0.096 0.000 0.927 166 E CA -2.097 54.231 56.400 -0.120 0.000 0.799 166 E CB -0.217 29.436 29.700 -0.078 0.000 1.172 166 E HN 0.324 nan 8.360 nan 0.000 0.404 167 P HA 0.001 nan 4.420 nan 0.000 0.264 167 P C -0.197 177.016 177.300 -0.145 0.000 1.183 167 P CA 0.033 63.070 63.100 -0.104 0.000 0.763 167 P CB 0.395 32.030 31.700 -0.109 0.000 0.807 168 S N 1.465 117.099 115.700 -0.110 0.000 2.642 168 S HA -0.025 4.442 4.470 -0.007 0.000 0.308 168 S C 1.143 175.612 174.600 -0.217 0.000 1.255 168 S CA -0.154 57.977 58.200 -0.114 0.000 1.057 168 S CB 0.002 63.219 63.200 0.027 0.000 0.785 168 S HN 0.362 nan 8.310 nan 0.000 0.500 169 V N 3.646 123.291 119.914 -0.448 0.000 3.649 169 V HA 0.407 4.523 4.120 -0.007 0.000 0.275 169 V C 0.081 175.980 176.094 -0.325 0.000 1.281 169 V CA -0.056 61.994 62.300 -0.417 0.000 1.143 169 V CB -1.321 30.154 31.823 -0.579 0.000 0.892 169 V HN 0.593 nan 8.190 nan 0.000 0.441 170 F N 0.775 120.795 119.950 0.117 0.000 2.457 170 F HA 0.826 5.350 4.527 -0.005 0.000 0.330 170 F C 0.206 176.091 175.800 0.142 0.000 1.069 170 F CA -0.823 57.289 58.000 0.186 0.000 1.009 170 F CB 1.708 40.796 39.000 0.146 0.000 1.276 170 F HN 0.011 nan 8.300 nan 0.000 0.492 171 V N -0.964 119.183 119.914 0.388 0.000 3.130 171 V HA 0.580 4.696 4.120 -0.007 0.000 0.310 171 V C 0.310 176.520 176.094 0.193 0.000 1.158 171 V CA -1.062 61.367 62.300 0.214 0.000 1.029 171 V CB 2.019 33.919 31.823 0.128 0.000 1.057 171 V HN 0.813 nan 8.190 nan 0.000 0.436 172 R N 0.370 120.944 120.500 0.124 0.000 2.161 172 R HA 0.180 4.516 4.340 -0.007 0.000 0.213 172 R C 0.742 177.106 176.300 0.107 0.000 1.055 172 R CA 1.432 57.594 56.100 0.104 0.000 0.996 172 R CB 0.115 30.458 30.300 0.072 0.000 0.901 172 R HN 1.038 nan 8.270 nan 0.000 0.456 173 T N -4.729 109.887 114.554 0.103 0.000 2.896 173 T HA 0.248 4.594 4.350 -0.007 0.000 0.297 173 T C 0.716 175.487 174.700 0.118 0.000 1.108 173 T CA -0.784 61.380 62.100 0.106 0.000 1.004 173 T CB 1.941 70.855 68.868 0.077 0.000 1.159 173 T HN -0.122 nan 8.240 nan 0.000 0.499 174 T N 1.475 116.118 114.554 0.149 0.000 2.652 174 T HA -0.060 4.286 4.350 -0.007 0.000 0.267 174 T C 2.432 177.182 174.700 0.083 0.000 1.039 174 T CA 1.834 64.047 62.100 0.188 0.000 1.153 174 T CB -0.933 68.059 68.868 0.207 0.000 0.863 174 T HN 0.875 nan 8.240 nan 0.000 0.428 175 A N 1.304 124.169 122.820 0.075 0.000 1.948 175 A HA -0.222 4.094 4.320 -0.007 0.000 0.220 175 A C 2.200 179.779 177.584 -0.008 0.000 1.177 175 A CA 2.239 54.303 52.037 0.045 0.000 0.636 175 A CB -0.754 18.278 19.000 0.054 0.000 0.815 175 A HN 0.683 nan 8.150 nan 0.000 0.449 176 E N -0.606 119.586 120.200 -0.014 0.000 2.058 176 E HA -0.140 4.206 4.350 -0.007 0.000 0.194 176 E C 2.084 178.607 176.600 -0.128 0.000 0.997 176 E CA 1.277 57.653 56.400 -0.040 0.000 0.801 176 E CB -0.522 29.176 29.700 -0.004 0.000 0.746 176 E HN 0.492 nan 8.360 nan 0.000 0.450 177 G N 0.370 108.984 108.800 -0.311 0.000 2.418 177 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.217 177 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.217 177 G C 1.663 176.234 174.900 -0.549 0.000 1.158 177 G CA 0.929 45.551 45.100 -0.796 0.000 0.771 177 G HN 0.253 nan 8.290 nan 0.000 0.545 178 V N 1.465 121.180 119.914 -0.331 0.000 2.358 178 V HA -0.106 4.010 4.120 -0.007 0.000 0.246 178 V C 3.325 179.417 176.094 -0.004 0.000 1.047 178 V CA 1.956 64.215 62.300 -0.068 0.000 1.035 178 V CB -0.784 31.057 31.823 0.030 0.000 0.658 178 V HN 0.479 nan 8.190 nan 0.000 0.452 179 A N 0.114 122.924 122.820 -0.017 0.000 1.883 179 A HA -0.300 4.016 4.320 -0.007 0.000 0.217 179 A C 2.395 179.994 177.584 0.026 0.000 1.186 179 A CA 2.314 54.356 52.037 0.008 0.000 0.624 179 A CB -0.619 18.379 19.000 -0.003 0.000 0.822 179 A HN 0.496 nan 8.150 nan 0.000 0.444 180 R N -0.490 120.023 120.500 0.022 0.000 2.096 180 R HA -0.097 4.239 4.340 -0.007 0.000 0.235 180 R C 1.945 178.379 176.300 0.223 0.000 1.127 180 R CA 1.640 57.762 56.100 0.036 0.000 0.968 180 R CB -0.487 29.758 30.300 -0.092 0.000 0.861 180 R HN 0.292 nan 8.270 nan 0.000 0.440 181 V N 1.189 121.301 119.914 0.331 0.000 2.282 181 V HA -0.326 3.790 4.120 -0.007 0.000 0.249 181 V C 2.470 178.673 176.094 0.181 0.000 1.057 181 V CA 2.298 64.782 62.300 0.306 0.000 1.032 181 V CB -0.510 31.401 31.823 0.146 0.000 0.645 181 V HN 0.430 nan 8.190 nan 0.000 0.447 182 R N 0.003 120.571 120.500 0.114 0.000 2.062 182 R HA -0.128 4.208 4.340 -0.007 0.000 0.231 182 R C 2.404 178.742 176.300 0.064 0.000 1.136 182 R CA 1.539 57.685 56.100 0.076 0.000 0.948 182 R CB -0.380 29.953 30.300 0.054 0.000 0.845 182 R HN 0.490 nan 8.270 nan 0.000 0.430 183 K N 0.272 120.703 120.400 0.051 0.000 2.209 183 K HA -0.019 4.297 4.320 -0.007 0.000 0.204 183 K C 1.831 178.451 176.600 0.032 0.000 1.048 183 K CA 1.208 57.512 56.287 0.030 0.000 0.940 183 K CB 0.038 32.542 32.500 0.008 0.000 0.729 183 K HN 0.003 nan 8.250 nan 0.000 0.451 184 S N 0.598 116.332 115.700 0.057 0.000 2.607 184 S HA 0.023 4.489 4.470 -0.007 0.000 0.224 184 S C -0.223 174.425 174.600 0.080 0.000 0.969 184 S CA 0.241 58.478 58.200 0.061 0.000 0.927 184 S CB -0.169 63.089 63.200 0.097 0.000 0.772 184 S HN 0.272 nan 8.310 nan 0.000 0.533 185 K N -0.938 119.507 120.400 0.074 0.000 1.443 185 K HA -0.171 4.145 4.320 -0.007 0.000 0.676 185 K C 0.590 177.240 176.600 0.083 0.000 1.943 185 K CA 0.512 56.838 56.287 0.065 0.000 1.018 185 K CB -1.556 30.974 32.500 0.049 0.000 1.829 185 K HN 0.316 nan 8.250 nan 0.000 0.539 186 G N 1.360 110.200 108.800 0.067 0.000 3.392 186 G HA2 0.107 4.063 3.960 -0.007 0.000 0.247 186 G HA3 0.107 4.063 3.960 -0.007 0.000 0.247 186 G C 0.176 175.127 174.900 0.086 0.000 1.161 186 G CA 0.355 45.497 45.100 0.070 0.000 1.739 186 G HN 0.308 nan 8.290 nan 0.000 0.619 187 K N -0.137 120.336 120.400 0.122 0.000 3.012 187 K HA 0.280 4.596 4.320 -0.007 0.000 0.207 187 K C -1.378 175.382 176.600 0.266 0.000 1.130 187 K CA -0.718 55.657 56.287 0.147 0.000 1.021 187 K CB 0.620 33.182 32.500 0.103 0.000 0.736 187 K HN 0.203 nan 8.250 nan 0.000 0.448 188 Y N -0.565 119.793 120.300 0.097 0.000 2.226 188 Y HA 0.317 4.862 4.550 -0.007 0.000 0.314 188 Y C -2.099 173.895 175.900 0.157 0.000 1.268 188 Y CA -0.875 57.303 58.100 0.131 0.000 1.271 188 Y CB 0.533 39.046 38.460 0.088 0.000 1.294 188 Y HN 0.088 nan 8.280 nan 0.000 0.392 189 A N 5.154 127.812 122.820 -0.271 0.000 2.324 189 A HA 0.701 5.018 4.320 -0.007 0.000 0.330 189 A C -2.170 175.205 177.584 -0.350 0.000 1.165 189 A CA -0.531 51.373 52.037 -0.222 0.000 0.813 189 A CB 0.763 19.715 19.000 -0.080 0.000 1.197 189 A HN 0.661 nan 8.150 nan 0.000 0.484 190 Y N 1.780 121.894 120.300 -0.311 0.000 2.360 190 Y HA 0.571 5.117 4.550 -0.007 0.000 0.337 190 Y C -0.956 174.939 175.900 -0.007 0.000 1.039 190 Y CA -1.299 56.698 58.100 -0.173 0.000 1.109 190 Y CB 1.566 39.990 38.460 -0.060 0.000 1.201 190 Y HN 0.453 nan 8.280 nan 0.000 0.458 191 L N 7.588 128.586 121.223 -0.375 0.000 2.353 191 L HA 0.314 4.650 4.340 -0.007 0.000 0.269 191 L C -1.062 175.570 176.870 -0.397 0.000 1.085 191 L CA -0.360 54.345 54.840 -0.224 0.000 0.938 191 L CB -0.238 41.852 42.059 0.052 0.000 1.312 191 L HN 0.394 nan 8.230 nan 0.000 0.429 192 L N -1.417 119.627 121.223 -0.299 0.000 2.304 192 L HA 0.662 4.998 4.340 -0.007 0.000 0.268 192 L C 0.369 177.204 176.870 -0.059 0.000 1.010 192 L CA -1.160 53.576 54.840 -0.174 0.000 0.813 192 L CB 0.206 42.271 42.059 0.011 0.000 1.315 192 L HN 0.163 nan 8.230 nan 0.000 0.445 193 E N 0.398 120.583 120.200 -0.025 0.000 2.452 193 E HA -0.019 4.328 4.350 -0.007 0.000 0.261 193 E C 1.075 177.688 176.600 0.021 0.000 0.987 193 E CA 0.736 57.117 56.400 -0.030 0.000 0.926 193 E CB 0.865 30.563 29.700 -0.003 0.000 0.934 193 E HN 0.853 nan 8.360 nan 0.000 0.452 194 S N 2.698 118.381 115.700 -0.029 0.000 2.378 194 S HA -0.316 4.150 4.470 -0.007 0.000 0.229 194 S C 1.932 176.582 174.600 0.084 0.000 1.052 194 S CA 2.469 60.667 58.200 -0.002 0.000 1.084 194 S CB -1.047 62.109 63.200 -0.074 0.000 0.950 194 S HN 0.705 nan 8.310 nan 0.000 0.440 195 T N 0.376 114.995 114.554 0.108 0.000 2.607 195 T HA -0.237 4.109 4.350 -0.007 0.000 0.267 195 T C 1.771 176.767 174.700 0.494 0.000 1.049 195 T CA 1.864 64.139 62.100 0.291 0.000 1.162 195 T CB -0.784 68.352 68.868 0.446 0.000 0.863 195 T HN 0.382 nan 8.240 nan 0.000 0.424 196 M N 2.280 122.114 119.600 0.391 0.000 2.080 196 M HA -0.056 4.421 4.480 -0.007 0.000 0.260 196 M C 2.167 178.670 176.300 0.339 0.000 1.068 196 M CA 1.610 57.135 55.300 0.373 0.000 1.109 196 M CB -0.981 31.788 32.600 0.281 0.000 1.342 196 M HN 0.225 nan 8.290 nan 0.000 0.405 197 N N 0.302 119.153 118.700 0.253 0.000 2.061 197 N HA -0.233 4.503 4.740 -0.007 0.000 0.193 197 N C 1.694 177.338 175.510 0.223 0.000 1.030 197 N CA 2.001 55.173 53.050 0.204 0.000 0.856 197 N CB -0.295 38.276 38.487 0.139 0.000 1.023 197 N HN 0.581 nan 8.380 nan 0.000 0.424 198 E N -1.116 119.251 120.200 0.279 0.000 2.031 198 E HA -0.223 4.123 4.350 -0.007 0.000 0.193 198 E C 1.831 178.669 176.600 0.396 0.000 0.994 198 E CA 1.001 57.595 56.400 0.323 0.000 0.800 198 E CB -0.235 29.645 29.700 0.301 0.000 0.752 198 E HN 0.410 nan 8.360 nan 0.000 0.447 199 Y N 1.343 121.884 120.300 0.401 0.000 2.081 199 Y HA -0.278 4.269 4.550 -0.006 0.000 0.280 199 Y C 2.051 177.940 175.900 -0.018 0.000 1.163 199 Y CA 1.520 59.619 58.100 -0.001 0.000 1.135 199 Y CB -0.238 38.110 38.460 -0.188 0.000 0.970 199 Y HN 0.063 nan 8.280 nan 0.000 0.498 200 I N 0.729 121.309 120.570 0.016 0.000 2.264 200 I HA -0.293 3.873 4.170 -0.007 0.000 0.248 200 I C 2.427 178.505 176.117 -0.066 0.000 1.111 200 I CA 1.907 63.176 61.300 -0.052 0.000 1.382 200 I CB -1.517 36.535 38.000 0.087 0.000 1.060 200 I HN 0.435 nan 8.210 nan 0.000 0.418 201 E N 0.633 120.840 120.200 0.011 0.000 2.265 201 E HA -0.226 4.120 4.350 -0.007 0.000 0.196 201 E C 1.319 177.911 176.600 -0.013 0.000 0.996 201 E CA 0.924 57.341 56.400 0.028 0.000 0.832 201 E CB 0.233 29.986 29.700 0.088 0.000 0.756 201 E HN 0.430 nan 8.360 nan 0.000 0.491 202 Q N 0.283 120.022 119.800 -0.100 0.000 2.220 202 Q HA 0.154 4.490 4.340 -0.007 0.000 0.205 202 Q C -0.369 175.490 176.000 -0.236 0.000 0.865 202 Q CA 0.153 55.872 55.803 -0.141 0.000 0.960 202 Q CB 0.789 29.408 28.738 -0.198 0.000 1.097 202 Q HN 0.048 nan 8.270 nan 0.000 0.493 203 R N 0.564 120.910 120.500 -0.257 0.000 2.670 203 R HA 0.414 4.750 4.340 -0.007 0.000 0.289 203 R C -0.003 176.226 176.300 -0.117 0.000 0.965 203 R CA -0.718 55.235 56.100 -0.245 0.000 0.899 203 R CB 1.350 31.432 30.300 -0.364 0.000 1.173 203 R HN -0.039 nan 8.270 nan 0.000 0.456 204 K N 2.533 122.886 120.400 -0.078 0.000 2.494 204 K HA 0.005 4.322 4.320 -0.007 0.000 0.273 204 K C -1.227 175.358 176.600 -0.024 0.000 0.970 204 K CA -0.657 55.608 56.287 -0.037 0.000 0.963 204 K CB 0.364 32.849 32.500 -0.024 0.000 0.913 204 K HN 0.350 nan 8.250 nan 0.000 0.502 205 P HA 0.034 nan 4.420 nan 0.000 0.253 205 P C -0.712 176.588 177.300 0.000 0.000 1.281 205 P CA 0.083 63.182 63.100 -0.001 0.000 0.792 205 P CB -0.353 31.351 31.700 0.007 0.000 1.193 206 c N 1.435 120.032 118.600 -0.006 0.000 4.209 206 c HA -0.096 4.471 4.570 -0.007 0.000 0.305 206 c C 0.968 175.067 174.090 0.015 0.000 1.339 206 c CA 0.773 57.102 56.329 0.001 0.000 2.062 206 c CB -3.152 39.360 42.510 0.003 0.000 1.307 206 c HN 0.542 nan 8.230 nan 0.000 0.706 207 D N -0.704 119.708 120.400 0.020 0.000 2.535 207 D HA 0.167 4.803 4.640 -0.007 0.000 0.229 207 D C 0.401 176.724 176.300 0.038 0.000 1.238 207 D CA 0.750 54.767 54.000 0.028 0.000 0.824 207 D CB 0.329 41.146 40.800 0.028 0.000 1.045 207 D HN 0.704 nan 8.370 nan 0.000 0.500 208 T N -1.964 112.614 114.554 0.041 0.000 2.864 208 T HA 0.768 5.114 4.350 -0.007 0.000 0.289 208 T C -0.145 174.588 174.700 0.055 0.000 1.082 208 T CA -0.905 61.227 62.100 0.053 0.000 1.009 208 T CB 2.453 71.360 68.868 0.065 0.000 1.234 208 T HN 0.256 nan 8.240 nan 0.000 0.526 209 M N -0.764 118.874 119.600 0.063 0.000 2.569 209 M HA 0.506 4.982 4.480 -0.007 0.000 0.287 209 M C -1.663 174.677 176.300 0.068 0.000 1.130 209 M CA -1.054 54.286 55.300 0.067 0.000 0.885 209 M CB 2.047 34.682 32.600 0.057 0.000 1.759 209 M HN 0.704 nan 8.290 nan 0.000 0.515 210 K N 2.105 122.550 120.400 0.076 0.000 2.316 210 K HA 0.550 4.867 4.320 -0.007 0.000 0.289 210 K C -1.659 174.969 176.600 0.047 0.000 1.070 210 K CA -0.462 55.865 56.287 0.066 0.000 0.928 210 K CB 1.238 33.784 32.500 0.076 0.000 1.039 210 K HN 0.619 nan 8.250 nan 0.000 0.480 211 V N 5.052 124.986 119.914 0.034 0.000 2.459 211 V HA 0.745 4.861 4.120 -0.007 0.000 0.295 211 V C -0.007 176.097 176.094 0.017 0.000 1.029 211 V CA 0.966 63.279 62.300 0.023 0.000 0.874 211 V CB 0.675 32.508 31.823 0.016 0.000 0.985 211 V HN 1.149 nan 8.190 nan 0.000 0.438 212 G N 4.406 113.214 108.800 0.014 0.000 2.610 212 G HA2 0.253 4.209 3.960 -0.007 0.000 0.304 212 G HA3 0.253 4.209 3.960 -0.007 0.000 0.304 212 G C 0.033 174.939 174.900 0.011 0.000 1.309 212 G CA -0.246 44.862 45.100 0.013 0.000 0.906 212 G HN 1.646 nan 8.290 nan 0.000 0.521 213 G N -0.595 108.213 108.800 0.013 0.000 2.461 213 G HA2 0.599 4.555 3.960 -0.007 0.000 0.329 213 G HA3 0.599 4.555 3.960 -0.007 0.000 0.329 213 G C -0.052 174.847 174.900 -0.002 0.000 1.170 213 G CA -0.347 44.754 45.100 0.001 0.000 0.935 213 G HN 0.818 nan 8.290 nan 0.000 0.492 214 N N -0.409 118.270 118.700 -0.036 0.000 2.416 214 N HA 0.049 4.785 4.740 -0.007 0.000 0.246 214 N C 0.971 176.443 175.510 -0.064 0.000 1.260 214 N CA -0.149 52.854 53.050 -0.079 0.000 0.897 214 N CB 1.471 39.881 38.487 -0.129 0.000 1.110 214 N HN 0.306 nan 8.380 nan 0.000 0.439 215 L N -0.213 120.924 121.223 -0.144 0.000 2.628 215 L HA 0.172 4.508 4.340 -0.007 0.000 0.229 215 L C 0.091 176.775 176.870 -0.310 0.000 1.137 215 L CA 0.027 54.802 54.840 -0.109 0.000 0.909 215 L CB -0.439 41.508 42.059 -0.187 0.000 1.137 215 L HN 0.607 nan 8.230 nan 0.000 0.470 216 D N -2.587 117.604 120.400 -0.348 0.000 2.764 216 D HA 0.190 4.826 4.640 -0.007 0.000 0.293 216 D C -1.073 175.066 176.300 -0.268 0.000 1.287 216 D CA -0.501 53.297 54.000 -0.337 0.000 0.768 216 D CB 1.163 41.600 40.800 -0.604 0.000 1.288 216 D HN -0.264 nan 8.370 nan 0.000 0.426 217 S N -0.448 115.117 115.700 -0.226 0.000 2.561 217 S HA 0.691 5.157 4.470 -0.007 0.000 0.303 217 S C -0.600 173.861 174.600 -0.232 0.000 1.110 217 S CA -0.882 57.190 58.200 -0.212 0.000 1.034 217 S CB 1.473 64.577 63.200 -0.161 0.000 1.010 217 S HN 0.418 nan 8.310 nan 0.000 0.482 218 K N 0.777 121.012 120.400 -0.276 0.000 2.399 218 K HA 0.882 5.198 4.320 -0.007 0.000 0.260 218 K C -0.433 175.942 176.600 -0.375 0.000 1.049 218 K CA -1.269 54.838 56.287 -0.301 0.000 0.890 218 K CB 1.996 34.312 32.500 -0.307 0.000 1.430 218 K HN 0.668 nan 8.250 nan 0.000 0.459 219 G N 0.288 108.835 108.800 -0.422 0.000 2.742 219 G HA2 0.487 4.443 3.960 -0.007 0.000 0.296 219 G HA3 0.487 4.443 3.960 -0.007 0.000 0.296 219 G C -1.932 172.656 174.900 -0.520 0.000 1.436 219 G CA -0.493 44.297 45.100 -0.517 0.000 0.928 219 G HN 0.235 nan 8.290 nan 0.000 0.520 220 Y N -0.032 119.900 120.300 -0.613 0.000 2.335 220 Y HA 0.769 5.315 4.550 -0.007 0.000 0.323 220 Y C 0.941 176.209 175.900 -1.054 0.000 1.224 220 Y CA -0.781 56.860 58.100 -0.764 0.000 1.241 220 Y CB 2.142 40.114 38.460 -0.813 0.000 1.235 220 Y HN 0.798 nan 8.280 nan 0.000 0.492 221 G N 1.263 109.884 108.800 -0.298 0.000 2.704 221 G HA2 0.571 4.527 3.960 -0.007 0.000 0.293 221 G HA3 0.571 4.527 3.960 -0.007 0.000 0.293 221 G C -1.621 173.618 174.900 0.566 0.000 1.421 221 G CA -0.963 44.190 45.100 0.088 0.000 0.870 221 G HN 0.533 nan 8.290 nan 0.000 0.492 222 I N 1.130 122.029 120.570 0.548 0.000 2.529 222 I HA 0.446 4.612 4.170 -0.007 0.000 0.284 222 I C 0.782 177.042 176.117 0.239 0.000 1.082 222 I CA -0.200 61.310 61.300 0.350 0.000 1.406 222 I CB 1.536 39.669 38.000 0.221 0.000 1.405 222 I HN 0.549 nan 8.210 nan 0.000 0.548 223 A N 4.863 127.734 122.820 0.085 0.000 2.330 223 A HA 0.774 5.090 4.320 -0.007 0.000 0.327 223 A C -0.153 177.346 177.584 -0.142 0.000 1.155 223 A CA -0.448 51.506 52.037 -0.139 0.000 0.803 223 A CB 1.080 19.877 19.000 -0.338 0.000 1.208 223 A HN 0.720 nan 8.150 nan 0.000 0.477 224 T N 0.018 114.467 114.554 -0.174 0.000 2.908 224 T HA 0.754 5.100 4.350 -0.007 0.000 0.290 224 T C -3.171 171.412 174.700 -0.195 0.000 1.034 224 T CA -2.312 59.698 62.100 -0.150 0.000 1.010 224 T CB 1.563 70.372 68.868 -0.099 0.000 1.068 224 T HN 0.288 nan 8.240 nan 0.000 0.481 225 P HA 0.182 nan 4.420 nan 0.000 0.271 225 P C -0.246 176.959 177.300 -0.158 0.000 1.220 225 P CA -0.519 62.470 63.100 -0.186 0.000 0.768 225 P CB 0.329 31.937 31.700 -0.152 0.000 0.848 226 K N 3.028 123.324 120.400 -0.174 0.000 2.405 226 K HA 0.059 4.375 4.320 -0.007 0.000 0.273 226 K C 1.371 177.914 176.600 -0.096 0.000 1.116 226 K CA 1.438 57.645 56.287 -0.132 0.000 1.155 226 K CB -1.136 31.285 32.500 -0.132 0.000 0.858 226 K HN 0.910 nan 8.250 nan 0.000 0.477 227 G N 1.800 110.553 108.800 -0.077 0.000 2.163 227 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.213 227 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.213 227 G C 0.236 175.102 174.900 -0.057 0.000 0.991 227 G CA 0.254 45.319 45.100 -0.058 0.000 0.653 227 G HN 0.619 nan 8.290 nan 0.000 0.518 228 S N 0.208 115.867 115.700 -0.069 0.000 2.579 228 S HA 0.517 4.983 4.470 -0.007 0.000 0.275 228 S C 1.653 176.223 174.600 -0.050 0.000 1.345 228 S CA 0.921 59.080 58.200 -0.068 0.000 1.031 228 S CB 0.891 64.039 63.200 -0.086 0.000 0.892 228 S HN 1.400 nan 8.310 nan 0.000 0.529 229 S N 3.756 119.426 115.700 -0.049 0.000 2.614 229 S HA 0.279 4.745 4.470 -0.007 0.000 0.230 229 S C 0.954 175.541 174.600 -0.022 0.000 0.952 229 S CA -0.368 57.814 58.200 -0.030 0.000 0.949 229 S CB -0.336 62.847 63.200 -0.027 0.000 0.786 229 S HN 0.680 nan 8.310 nan 0.000 0.478 230 L N 0.141 121.343 121.223 -0.035 0.000 2.609 230 L HA 0.355 4.691 4.340 -0.007 0.000 0.230 230 L C 2.621 179.500 176.870 0.015 0.000 1.064 230 L CA 0.487 55.320 54.840 -0.011 0.000 0.873 230 L CB -0.823 41.189 42.059 -0.078 0.000 1.139 230 L HN 0.462 nan 8.230 nan 0.000 0.490 231 G N 1.265 110.059 108.800 -0.009 0.000 2.574 231 G HA2 -0.423 3.533 3.960 -0.007 0.000 0.220 231 G HA3 -0.423 3.533 3.960 -0.007 0.000 0.220 231 G C 1.249 176.162 174.900 0.022 0.000 1.173 231 G CA 1.712 46.813 45.100 0.000 0.000 0.772 231 G HN 0.399 nan 8.290 nan 0.000 0.585 232 N N 1.082 119.793 118.700 0.019 0.000 2.043 232 N HA -0.012 4.724 4.740 -0.007 0.000 0.193 232 N C 2.435 177.968 175.510 0.039 0.000 1.037 232 N CA 2.202 55.267 53.050 0.026 0.000 0.851 232 N CB -0.525 37.974 38.487 0.020 0.000 1.027 232 N HN 0.290 nan 8.380 nan 0.000 0.422 233 A N 0.030 122.881 122.820 0.051 0.000 1.877 233 A HA -0.088 4.228 4.320 -0.007 0.000 0.216 233 A C 2.470 180.098 177.584 0.073 0.000 1.186 233 A CA 1.806 53.884 52.037 0.068 0.000 0.620 233 A CB -1.029 18.027 19.000 0.093 0.000 0.822 233 A HN 0.211 nan 8.150 nan 0.000 0.443 234 V N 0.820 120.784 119.914 0.083 0.000 2.295 234 V HA -0.292 3.824 4.120 -0.007 0.000 0.246 234 V C 2.453 178.585 176.094 0.063 0.000 1.049 234 V CA 2.411 64.760 62.300 0.083 0.000 1.024 234 V CB -1.186 30.692 31.823 0.091 0.000 0.648 234 V HN 0.778 nan 8.190 nan 0.000 0.447 235 N N 0.325 119.062 118.700 0.061 0.000 2.061 235 N HA -0.183 4.553 4.740 -0.007 0.000 0.193 235 N C 1.685 177.219 175.510 0.041 0.000 1.030 235 N CA 1.815 54.900 53.050 0.058 0.000 0.856 235 N CB -0.336 38.181 38.487 0.050 0.000 1.023 235 N HN 0.448 nan 8.380 nan 0.000 0.424 236 L N -0.310 120.934 121.223 0.034 0.000 2.046 236 L HA -0.131 4.205 4.340 -0.007 0.000 0.208 236 L C 2.500 179.371 176.870 0.002 0.000 1.077 236 L CA 1.258 56.112 54.840 0.023 0.000 0.747 236 L CB -0.736 41.343 42.059 0.032 0.000 0.896 236 L HN 0.273 nan 8.230 nan 0.000 0.432 237 A N -0.130 122.688 122.820 -0.004 0.000 1.883 237 A HA -0.171 4.145 4.320 -0.007 0.000 0.217 237 A C 2.336 179.855 177.584 -0.109 0.000 1.186 237 A CA 1.985 53.973 52.037 -0.081 0.000 0.624 237 A CB -0.898 18.070 19.000 -0.052 0.000 0.822 237 A HN 0.199 nan 8.150 nan 0.000 0.444 238 V N 0.220 120.120 119.914 -0.023 0.000 2.287 238 V HA -0.291 3.825 4.120 -0.007 0.000 0.248 238 V C 2.574 178.671 176.094 0.004 0.000 1.053 238 V CA 2.014 64.325 62.300 0.018 0.000 1.027 238 V CB -0.881 31.005 31.823 0.105 0.000 0.646 238 V HN 0.576 nan 8.190 nan 0.000 0.447 239 L N -0.146 121.080 121.223 0.005 0.000 2.043 239 L HA -0.273 4.064 4.340 -0.007 0.000 0.212 239 L C 2.625 179.483 176.870 -0.020 0.000 1.075 239 L CA 2.317 57.157 54.840 0.001 0.000 0.752 239 L CB -0.610 41.453 42.059 0.006 0.000 0.891 239 L HN 0.362 nan 8.230 nan 0.000 0.432 240 K N 0.491 120.860 120.400 -0.052 0.000 2.103 240 K HA -0.127 4.189 4.320 -0.007 0.000 0.204 240 K C 2.133 178.668 176.600 -0.107 0.000 1.052 240 K CA 0.919 57.163 56.287 -0.071 0.000 0.945 240 K CB 0.013 32.464 32.500 -0.082 0.000 0.722 240 K HN 0.230 nan 8.250 nan 0.000 0.443 241 L N 1.074 122.196 121.223 -0.168 0.000 2.131 241 L HA -0.165 4.172 4.340 -0.007 0.000 0.210 241 L C 2.293 179.139 176.870 -0.039 0.000 1.092 241 L CA 1.148 55.903 54.840 -0.141 0.000 0.759 241 L CB -0.577 41.388 42.059 -0.157 0.000 0.903 241 L HN 0.335 nan 8.230 nan 0.000 0.435 242 N N 0.370 119.062 118.700 -0.012 0.000 2.216 242 N HA -0.176 4.560 4.740 -0.007 0.000 0.183 242 N C 1.729 177.246 175.510 0.011 0.000 1.017 242 N CA 1.264 54.326 53.050 0.020 0.000 0.861 242 N CB 0.117 38.623 38.487 0.031 0.000 0.986 242 N HN 0.277 nan 8.380 nan 0.000 0.428 243 E N -0.381 119.819 120.200 0.001 0.000 2.152 243 E HA -0.081 4.265 4.350 -0.007 0.000 0.192 243 E C 1.387 177.993 176.600 0.010 0.000 0.983 243 E CA 0.672 57.074 56.400 0.005 0.000 0.818 243 E CB 0.007 29.709 29.700 0.004 0.000 0.758 243 E HN 0.537 nan 8.360 nan 0.000 0.467 244 Q N -0.797 119.008 119.800 0.008 0.000 2.403 244 Q HA 0.069 4.405 4.340 -0.007 0.000 0.203 244 Q C 1.020 177.033 176.000 0.022 0.000 0.932 244 Q CA 0.410 56.225 55.803 0.019 0.000 0.945 244 Q CB 0.810 29.566 28.738 0.030 0.000 1.045 244 Q HN 0.406 nan 8.270 nan 0.000 0.511 245 G N 0.870 109.682 108.800 0.020 0.000 2.205 245 G HA2 -0.355 3.601 3.960 -0.007 0.000 0.261 245 G HA3 -0.355 3.601 3.960 -0.007 0.000 0.261 245 G C 0.678 175.602 174.900 0.040 0.000 0.980 245 G CA 0.438 45.556 45.100 0.030 0.000 0.632 245 G HN 0.376 nan 8.290 nan 0.000 0.533 246 L N 0.779 122.020 121.223 0.029 0.000 2.021 246 L HA -0.072 4.264 4.340 -0.007 0.000 0.215 246 L C 2.861 179.758 176.870 0.046 0.000 1.074 246 L CA 2.845 57.702 54.840 0.029 0.000 0.760 246 L CB -0.467 41.592 42.059 0.000 0.000 0.889 246 L HN 0.492 nan 8.230 nan 0.000 0.433 247 L N -1.057 120.201 121.223 0.059 0.000 1.943 247 L HA -0.276 4.060 4.340 -0.007 0.000 0.215 247 L C 2.362 179.352 176.870 0.199 0.000 1.074 247 L CA 1.834 56.750 54.840 0.127 0.000 0.759 247 L CB -1.186 40.974 42.059 0.167 0.000 0.888 247 L HN 0.256 nan 8.230 nan 0.000 0.433 248 D N 0.033 120.523 120.400 0.151 0.000 2.149 248 D HA -0.232 4.404 4.640 -0.007 0.000 0.194 248 D C 2.054 178.455 176.300 0.167 0.000 1.001 248 D CA 1.327 55.411 54.000 0.142 0.000 0.849 248 D CB -0.172 40.676 40.800 0.080 0.000 0.939 248 D HN 0.234 nan 8.370 nan 0.000 0.449 249 K N 0.391 120.873 120.400 0.135 0.000 2.015 249 K HA -0.179 4.137 4.320 -0.007 0.000 0.216 249 K C 2.295 179.016 176.600 0.202 0.000 1.052 249 K CA 1.091 57.457 56.287 0.132 0.000 0.937 249 K CB -0.319 32.235 32.500 0.091 0.000 0.719 249 K HN 0.123 nan 8.250 nan 0.000 0.446 250 L N 0.846 122.207 121.223 0.230 0.000 1.990 250 L HA -0.261 4.075 4.340 -0.007 0.000 0.213 250 L C 2.788 180.048 176.870 0.649 0.000 1.072 250 L CA 1.942 57.001 54.840 0.364 0.000 0.755 250 L CB -0.626 41.493 42.059 0.099 0.000 0.889 250 L HN 0.349 nan 8.230 nan 0.000 0.432 251 K N 0.436 121.240 120.400 0.673 0.000 2.152 251 K HA -0.261 4.055 4.320 -0.007 0.000 0.206 251 K C 1.820 178.718 176.600 0.497 0.000 1.048 251 K CA 2.045 58.641 56.287 0.514 0.000 0.933 251 K CB -0.091 32.451 32.500 0.071 0.000 0.721 251 K HN 0.196 nan 8.250 nan 0.000 0.447 252 N N 0.684 119.630 118.700 0.410 0.000 2.331 252 N HA -0.138 4.598 4.740 -0.007 0.000 0.180 252 N C 1.591 177.343 175.510 0.404 0.000 1.019 252 N CA 1.017 54.347 53.050 0.466 0.000 0.881 252 N CB 0.091 38.741 38.487 0.271 0.000 0.972 252 N HN 0.196 nan 8.380 nan 0.000 0.435 253 K N -0.819 119.764 120.400 0.306 0.000 2.007 253 K HA -0.094 4.222 4.320 -0.007 0.000 0.206 253 K C 0.719 177.307 176.600 -0.020 0.000 1.047 253 K CA 1.142 57.482 56.287 0.088 0.000 0.937 253 K CB -0.214 32.283 32.500 -0.005 0.000 0.718 253 K HN 0.242 nan 8.250 nan 0.000 0.438 254 W N -0.845 120.647 121.300 0.320 0.000 3.345 254 W HA 0.107 4.764 4.660 -0.006 0.000 0.282 254 W C 1.274 177.850 176.519 0.096 0.000 1.302 254 W CA -0.730 56.731 57.345 0.195 0.000 1.724 254 W CB 0.226 29.788 29.460 0.171 0.000 1.104 254 W HN 0.258 nan 8.180 nan 0.000 0.694 255 W N -2.987 118.353 121.300 0.067 0.000 3.283 255 W HA 0.039 4.695 4.660 -0.007 0.000 0.235 255 W C 0.921 177.073 176.519 -0.612 0.000 1.123 255 W CA 0.353 57.549 57.345 -0.247 0.000 1.534 255 W CB -0.147 29.069 29.460 -0.406 0.000 0.839 255 W HN -0.107 nan 8.180 nan 0.000 0.734 256 Y N 0.270 120.733 120.300 0.270 0.000 2.569 256 Y HA 0.045 4.591 4.550 -0.006 0.000 0.278 256 Y C 2.026 177.958 175.900 0.054 0.000 1.130 256 Y CA 0.480 58.661 58.100 0.135 0.000 1.280 256 Y CB -0.916 37.619 38.460 0.124 0.000 1.379 256 Y HN -0.335 nan 8.280 nan 0.000 0.508 257 D N 0.849 121.349 120.400 0.167 0.000 2.137 257 D HA -0.163 4.473 4.640 -0.007 0.000 0.189 257 D C 1.568 177.857 176.300 -0.018 0.000 0.998 257 D CA 1.608 55.634 54.000 0.043 0.000 0.839 257 D CB -0.187 40.594 40.800 -0.031 0.000 0.962 257 D HN 0.084 nan 8.370 nan 0.000 0.446 258 K N 0.863 121.215 120.400 -0.080 0.000 2.555 258 K HA 0.087 4.403 4.320 -0.007 0.000 0.193 258 K C 0.966 177.531 176.600 -0.060 0.000 1.032 258 K CA 0.061 56.290 56.287 -0.096 0.000 1.004 258 K CB -0.548 31.864 32.500 -0.147 0.000 0.804 258 K HN 0.093 nan 8.250 nan 0.000 0.496 259 G N 1.313 110.089 108.800 -0.041 0.000 2.432 259 G HA2 -0.044 3.912 3.960 -0.007 0.000 0.239 259 G HA3 -0.044 3.912 3.960 -0.007 0.000 0.239 259 G C 0.204 175.079 174.900 -0.042 0.000 1.291 259 G CA -0.356 44.705 45.100 -0.065 0.000 0.863 259 G HN 0.205 nan 8.290 nan 0.000 0.560 260 E N 0.012 120.171 120.200 -0.069 0.000 2.474 260 E HA 0.106 4.452 4.350 -0.007 0.000 0.195 260 E C 0.305 176.893 176.600 -0.020 0.000 1.039 260 E CA -0.173 56.201 56.400 -0.043 0.000 0.881 260 E CB 0.267 29.931 29.700 -0.060 0.000 0.970 260 E HN 0.451 nan 8.360 nan 0.000 0.486 261 c N 0.000 118.597 118.600 -0.004 0.000 2.653 261 c HA 0.000 4.566 4.570 -0.007 0.000 0.325 261 c CA 0.000 56.338 56.329 0.015 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568