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 3ktd_1_B DATA FIRST_RESID 5 DATA SEQUENCE DISRPVCILG LGLIGGSLLR DLHAANHSVF GYNRSRSGAK SAVDEGFDVS DATA SEQUENCE ADLEATLQRA AAEDALIVLA VPXTAIDSLL DAVHTHAPNN GFTDVVSVKT DATA SEQUENCE AVYDAVKARN XQHRYVGSHP XAGTANSGWS ASXDGLFKRA VWVVTFDQLF DATA SEQUENCE DGTDINSTWI SIWKDVVQXA LAVGAEVVPS RVGPHDAAAA RVSHLTHILA DATA SEQUENCE ETLAIVGDNG GALSLSLAAG SYRDSTRVAG TDPGLVRAXC ESNAGPLVKA DATA SEQUENCE LDEALAILHE AREGLTAEQP NIEQLADNGY RSRIRYEAXX XXXXXXXXXX DATA SEQUENCE XXXXXSRPVL RLHPGTPNWE KQLIHAETLG ARIEVF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.213 176.300 -0.145 0.000 2.045 5 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 5 D CB 0.000 40.844 40.800 0.074 0.000 0.688 6 I N 1.513 121.928 120.570 -0.259 0.000 2.395 6 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 6 I C 1.886 177.922 176.117 -0.135 0.000 1.023 6 I CA -0.234 60.923 61.300 -0.237 0.000 1.350 6 I CB 1.520 39.321 38.000 -0.332 0.000 1.409 6 I HN 0.520 nan 8.210 nan 0.000 0.507 7 S N 5.736 121.380 115.700 -0.094 0.000 2.414 7 S HA 0.078 4.548 4.470 -0.000 0.000 0.227 7 S C 0.963 175.547 174.600 -0.026 0.000 1.022 7 S CA 0.260 58.431 58.200 -0.047 0.000 0.958 7 S CB 0.050 63.227 63.200 -0.039 0.000 0.797 7 S HN 0.627 nan 8.310 nan 0.000 0.493 8 R N 1.626 122.104 120.500 -0.037 0.000 2.668 8 R HA 0.582 4.922 4.340 -0.000 0.000 0.279 8 R C -3.002 173.304 176.300 0.011 0.000 0.976 8 R CA -2.541 53.559 56.100 -0.001 0.000 0.978 8 R CB 0.644 30.944 30.300 -0.001 0.000 1.133 8 R HN 0.195 nan 8.270 nan 0.000 0.484 9 P HA 0.064 nan 4.420 nan 0.000 0.274 9 P C -0.763 176.581 177.300 0.074 0.000 1.237 9 P CA -0.370 62.801 63.100 0.119 0.000 0.793 9 P CB 0.606 32.445 31.700 0.232 0.000 0.977 10 V N 1.529 121.460 119.914 0.029 0.000 2.481 10 V HA 0.276 4.396 4.120 -0.000 0.000 0.286 10 V C 0.201 176.105 176.094 -0.316 0.000 1.042 10 V CA -0.280 61.968 62.300 -0.087 0.000 0.928 10 V CB 1.493 33.272 31.823 -0.074 0.000 0.986 10 V HN 0.699 nan 8.190 nan 0.000 0.462 11 C N 7.143 126.207 119.300 -0.393 0.000 2.293 11 C HA 0.616 5.076 4.460 -0.000 0.000 0.323 11 C C -0.143 174.667 174.990 -0.300 0.000 1.240 11 C CA -0.593 57.999 59.018 -0.711 0.000 1.497 11 C CB -1.023 26.340 27.740 -0.628 0.000 2.171 11 C HN 0.806 nan 8.230 nan 0.000 0.465 12 I N 7.086 127.513 120.570 -0.239 0.000 2.306 12 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 12 I C -0.621 175.512 176.117 0.026 0.000 1.036 12 I CA -0.376 60.893 61.300 -0.052 0.000 1.221 12 I CB 0.901 38.898 38.000 -0.006 0.000 1.385 12 I HN 0.352 nan 8.210 nan 0.000 0.472 13 L N 6.491 127.765 121.223 0.085 0.000 2.295 13 L HA 0.584 4.924 4.340 -0.000 0.000 0.288 13 L C 0.600 177.573 176.870 0.172 0.000 1.079 13 L CA -0.047 54.913 54.840 0.201 0.000 0.830 13 L CB 0.237 42.397 42.059 0.168 0.000 1.200 13 L HN 0.813 nan 8.230 nan 0.000 0.438 14 G N 4.119 112.991 108.800 0.120 0.000 3.355 14 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 14 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 14 G C -0.723 174.205 174.900 0.048 0.000 1.097 14 G CA -0.936 44.186 45.100 0.038 0.000 0.881 14 G HN 0.436 nan 8.290 nan 0.000 0.550 15 L N 3.153 124.396 121.223 0.032 0.000 2.839 15 L HA 0.516 4.856 4.340 -0.000 0.000 0.259 15 L C 1.369 178.363 176.870 0.207 0.000 1.369 15 L CA 0.037 54.953 54.840 0.127 0.000 0.845 15 L CB 0.424 42.529 42.059 0.077 0.000 1.181 15 L HN 0.828 nan 8.230 nan 0.000 0.529 16 G N -0.273 108.604 108.800 0.128 0.000 2.882 16 G HA2 0.203 4.163 3.960 -0.000 0.000 0.164 16 G HA3 0.203 4.163 3.960 -0.000 0.000 0.164 16 G C 0.692 175.622 174.900 0.050 0.000 1.429 16 G CA -0.380 44.774 45.100 0.091 0.000 1.059 16 G HN 0.148 nan 8.290 nan 0.000 0.581 17 L N -0.031 121.197 121.223 0.008 0.000 1.956 17 L HA -0.098 4.242 4.340 -0.000 0.000 0.216 17 L C 2.681 179.561 176.870 0.017 0.000 1.073 17 L CA 1.726 56.548 54.840 -0.031 0.000 0.762 17 L CB -0.481 41.552 42.059 -0.043 0.000 0.889 17 L HN 0.368 nan 8.230 nan 0.000 0.433 18 I N -0.115 120.499 120.570 0.073 0.000 2.072 18 I HA -0.172 3.998 4.170 -0.000 0.000 0.235 18 I C 2.643 178.918 176.117 0.264 0.000 1.058 18 I CA 1.691 63.104 61.300 0.189 0.000 1.320 18 I CB -2.340 35.747 38.000 0.146 0.000 1.047 18 I HN 0.409 nan 8.210 nan 0.000 0.397 19 G N 0.385 109.294 108.800 0.182 0.000 2.422 19 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 19 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 19 G C 1.726 176.736 174.900 0.183 0.000 1.146 19 G CA 0.935 46.138 45.100 0.172 0.000 0.769 19 G HN 0.527 nan 8.290 nan 0.000 0.547 20 G N 0.573 109.485 108.800 0.187 0.000 2.404 20 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 20 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 20 G C 2.121 177.080 174.900 0.099 0.000 1.174 20 G CA 1.378 46.620 45.100 0.237 0.000 0.780 20 G HN 0.415 nan 8.290 nan 0.000 0.537 21 S N 0.282 116.035 115.700 0.088 0.000 2.383 21 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 21 S C 2.139 176.938 174.600 0.331 0.000 1.026 21 S CA 0.998 59.273 58.200 0.125 0.000 0.981 21 S CB -0.246 62.979 63.200 0.041 0.000 0.818 21 S HN 0.243 nan 8.310 nan 0.000 0.472 22 L N 1.562 123.029 121.223 0.406 0.000 2.083 22 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 22 L C 1.979 178.957 176.870 0.180 0.000 1.083 22 L CA 1.333 56.341 54.840 0.280 0.000 0.752 22 L CB -0.707 41.455 42.059 0.172 0.000 0.899 22 L HN 0.260 nan 8.230 nan 0.000 0.433 23 L N -0.348 120.971 121.223 0.159 0.000 2.017 23 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 23 L C 2.692 179.675 176.870 0.188 0.000 1.073 23 L CA 1.705 56.627 54.840 0.136 0.000 0.745 23 L CB -0.614 41.492 42.059 0.078 0.000 0.894 23 L HN 0.224 nan 8.230 nan 0.000 0.432 24 R N -0.388 120.182 120.500 0.117 0.000 2.091 24 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 24 R C 1.907 178.394 176.300 0.312 0.000 1.136 24 R CA 1.623 57.853 56.100 0.216 0.000 0.959 24 R CB -0.562 29.786 30.300 0.080 0.000 0.856 24 R HN 0.468 nan 8.270 nan 0.000 0.437 25 D N 0.627 121.173 120.400 0.244 0.000 2.097 25 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 25 D C 2.016 178.442 176.300 0.210 0.000 0.984 25 D CA 0.995 55.126 54.000 0.218 0.000 0.826 25 D CB -0.208 40.729 40.800 0.228 0.000 0.973 25 D HN 0.151 nan 8.370 nan 0.000 0.460 26 L N 0.037 121.390 121.223 0.216 0.000 2.131 26 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 26 L C 2.414 179.444 176.870 0.266 0.000 1.092 26 L CA 1.042 56.020 54.840 0.231 0.000 0.759 26 L CB -0.402 41.762 42.059 0.175 0.000 0.903 26 L HN 0.130 nan 8.230 nan 0.000 0.435 27 H N -0.003 119.203 119.070 0.227 0.000 2.333 27 H HA -0.065 4.491 4.556 -0.000 0.000 0.302 27 H C 2.159 177.582 175.328 0.158 0.000 1.075 27 H CA 1.420 57.610 56.048 0.237 0.000 1.348 27 H CB 0.092 30.110 29.762 0.427 0.000 1.393 27 H HN 0.234 nan 8.280 nan 0.000 0.509 28 A N 0.863 123.773 122.820 0.150 0.000 1.902 28 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 28 A C 2.447 180.009 177.584 -0.037 0.000 1.181 28 A CA 1.599 53.657 52.037 0.034 0.000 0.623 28 A CB -1.279 17.792 19.000 0.118 0.000 0.818 28 A HN 0.588 nan 8.150 nan 0.000 0.443 29 A N -1.288 121.531 122.820 -0.001 0.000 2.248 29 A HA 0.089 4.409 4.320 -0.000 0.000 0.210 29 A C 1.086 178.517 177.584 -0.256 0.000 1.174 29 A CA 1.154 53.135 52.037 -0.092 0.000 0.750 29 A CB -0.649 18.355 19.000 0.006 0.000 0.780 29 A HN 0.732 nan 8.150 nan 0.000 0.478 30 N N -1.142 117.450 118.700 -0.180 0.000 2.741 30 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 30 N C -0.326 175.096 175.510 -0.146 0.000 1.112 30 N CA 1.186 54.125 53.050 -0.186 0.000 0.750 30 N CB -2.379 35.996 38.487 -0.186 0.000 1.119 30 N HN 0.813 nan 8.380 nan 0.000 0.561 31 H N -0.420 118.662 119.070 0.019 0.000 2.547 31 H HA 0.323 4.879 4.556 -0.000 0.000 0.362 31 H C 0.312 175.688 175.328 0.080 0.000 1.181 31 H CA 0.217 56.286 56.048 0.035 0.000 1.376 31 H CB 0.896 30.671 29.762 0.023 0.000 1.488 31 H HN 0.103 nan 8.280 nan 0.000 0.583 32 S N 1.477 117.314 115.700 0.228 0.000 2.488 32 S HA 0.289 4.759 4.470 -0.000 0.000 0.278 32 S C -0.733 174.008 174.600 0.235 0.000 1.259 32 S CA -0.393 57.928 58.200 0.201 0.000 1.061 32 S CB -0.220 63.076 63.200 0.160 0.000 0.910 32 S HN 0.376 nan 8.310 nan 0.000 0.491 33 V N 7.083 127.171 119.914 0.289 0.000 3.000 33 V HA 0.858 4.978 4.120 -0.000 0.000 0.300 33 V C -1.815 174.505 176.094 0.376 0.000 1.251 33 V CA -0.831 61.637 62.300 0.280 0.000 0.972 33 V CB 1.857 33.807 31.823 0.211 0.000 1.065 33 V HN 0.874 nan 8.190 nan 0.000 0.431 34 F N 3.489 123.500 119.950 0.101 0.000 2.654 34 F HA 1.035 5.562 4.527 -0.000 0.000 0.308 34 F C -0.281 175.564 175.800 0.076 0.000 1.108 34 F CA -0.181 57.868 58.000 0.082 0.000 0.957 34 F CB 1.381 40.420 39.000 0.065 0.000 1.309 34 F HN 0.859 nan 8.300 nan 0.000 0.446 35 G N 0.273 109.133 108.800 0.099 0.000 2.727 35 G HA2 0.559 4.519 3.960 -0.000 0.000 0.289 35 G HA3 0.559 4.519 3.960 -0.000 0.000 0.289 35 G C -2.809 172.172 174.900 0.135 0.000 1.418 35 G CA -1.000 44.108 45.100 0.014 0.000 0.818 35 G HN 1.141 nan 8.290 nan 0.000 0.486 36 Y N 0.713 120.995 120.300 -0.030 0.000 2.477 36 Y HA 0.754 5.304 4.550 -0.000 0.000 0.347 36 Y C -1.362 174.519 175.900 -0.032 0.000 0.981 36 Y CA -1.416 56.673 58.100 -0.018 0.000 1.033 36 Y CB 2.516 40.977 38.460 0.001 0.000 1.245 36 Y HN 0.560 nan 8.280 nan 0.000 0.455 37 N N 3.208 121.417 118.700 -0.818 0.000 2.397 37 N HA 0.315 5.055 4.740 -0.000 0.000 0.291 37 N C 0.488 175.500 175.510 -0.831 0.000 1.065 37 N CA 0.328 52.917 53.050 -0.769 0.000 0.884 37 N CB 1.861 40.125 38.487 -0.371 0.000 1.551 37 N HN 1.029 nan 8.380 nan 0.000 0.487 38 R N 2.459 122.523 120.500 -0.726 0.000 2.083 38 R HA 0.002 4.342 4.340 -0.000 0.000 0.237 38 R C 1.414 177.624 176.300 -0.149 0.000 1.137 38 R CA 2.037 57.965 56.100 -0.287 0.000 0.951 38 R CB -1.907 28.334 30.300 -0.098 0.000 0.851 38 R HN 0.840 nan 8.270 nan 0.000 0.434 39 S N 0.781 116.397 115.700 -0.139 0.000 2.571 39 S HA 0.417 4.887 4.470 -0.000 0.000 0.297 39 S C 1.715 176.263 174.600 -0.087 0.000 1.234 39 S CA 0.455 58.608 58.200 -0.079 0.000 1.120 39 S CB -0.062 63.105 63.200 -0.054 0.000 0.923 39 S HN 0.991 nan 8.310 nan 0.000 0.504 40 R N 2.476 122.946 120.500 -0.050 0.000 2.096 40 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 40 R C 2.700 178.973 176.300 -0.046 0.000 1.127 40 R CA 2.335 58.410 56.100 -0.041 0.000 0.968 40 R CB -1.757 28.533 30.300 -0.016 0.000 0.861 40 R HN 1.205 nan 8.270 nan 0.000 0.440 41 S N -0.523 115.158 115.700 -0.031 0.000 2.356 41 S HA -0.008 4.462 4.470 -0.000 0.000 0.223 41 S C 2.494 177.075 174.600 -0.033 0.000 1.032 41 S CA 1.144 59.333 58.200 -0.018 0.000 1.005 41 S CB -0.940 62.262 63.200 0.003 0.000 0.867 41 S HN 0.699 nan 8.310 nan 0.000 0.449 42 G N 1.241 110.015 108.800 -0.042 0.000 2.448 42 G HA2 0.099 4.059 3.960 -0.000 0.000 0.219 42 G HA3 0.099 4.059 3.960 -0.000 0.000 0.219 42 G C 1.558 176.299 174.900 -0.266 0.000 1.127 42 G CA 0.810 45.867 45.100 -0.073 0.000 0.766 42 G HN 0.800 nan 8.290 nan 0.000 0.552 43 A N 0.140 122.829 122.820 -0.218 0.000 1.930 43 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 43 A C 2.309 179.771 177.584 -0.203 0.000 1.176 43 A CA 2.101 53.987 52.037 -0.251 0.000 0.632 43 A CB -0.405 18.501 19.000 -0.157 0.000 0.819 43 A HN 0.287 nan 8.150 nan 0.000 0.445 44 K N 0.104 120.432 120.400 -0.120 0.000 2.057 44 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 44 K C 2.429 178.996 176.600 -0.055 0.000 1.050 44 K CA 1.852 58.099 56.287 -0.066 0.000 0.935 44 K CB -0.801 31.682 32.500 -0.029 0.000 0.715 44 K HN 0.662 nan 8.250 nan 0.000 0.439 45 S N 0.358 116.024 115.700 -0.056 0.000 2.359 45 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 45 S C 2.223 176.845 174.600 0.036 0.000 1.035 45 S CA 1.395 59.623 58.200 0.046 0.000 1.018 45 S CB -0.733 62.572 63.200 0.176 0.000 0.876 45 S HN 0.704 nan 8.310 nan 0.000 0.448 46 A N 1.151 123.776 122.820 -0.326 0.000 1.877 46 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 46 A C 2.376 179.957 177.584 -0.004 0.000 1.186 46 A CA 1.654 53.464 52.037 -0.378 0.000 0.620 46 A CB -1.020 17.339 19.000 -1.068 0.000 0.822 46 A HN 0.340 nan 8.150 nan 0.000 0.443 47 V N 0.676 120.548 119.914 -0.070 0.000 2.407 47 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 47 V C 1.673 177.775 176.094 0.014 0.000 1.055 47 V CA 2.226 64.516 62.300 -0.016 0.000 1.049 47 V CB -0.714 31.089 31.823 -0.033 0.000 0.662 47 V HN 0.492 nan 8.190 nan 0.000 0.455 48 D N -0.309 120.110 120.400 0.032 0.000 2.363 48 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 48 D C 1.703 178.052 176.300 0.080 0.000 1.020 48 D CA 0.574 54.603 54.000 0.048 0.000 0.892 48 D CB 0.075 40.905 40.800 0.051 0.000 0.900 48 D HN 0.569 nan 8.370 nan 0.000 0.531 49 E N -0.971 119.310 120.200 0.136 0.000 2.498 49 E HA 0.293 4.643 4.350 -0.000 0.000 0.203 49 E C 1.093 177.656 176.600 -0.062 0.000 1.013 49 E CA 0.077 56.571 56.400 0.157 0.000 0.927 49 E CB 0.969 30.924 29.700 0.426 0.000 1.012 49 E HN 0.157 nan 8.360 nan 0.000 0.482 50 G N 0.828 109.566 108.800 -0.103 0.000 2.176 50 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.232 50 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.232 50 G C -0.101 174.557 174.900 -0.404 0.000 0.986 50 G CA -0.437 44.514 45.100 -0.249 0.000 0.643 50 G HN 0.157 nan 8.290 nan 0.000 0.522 51 F N 0.995 120.871 119.950 -0.123 0.000 2.379 51 F HA 0.531 5.058 4.527 -0.000 0.000 0.332 51 F C 0.717 176.439 175.800 -0.130 0.000 1.096 51 F CA -0.926 56.953 58.000 -0.202 0.000 1.105 51 F CB 1.013 39.914 39.000 -0.165 0.000 1.189 51 F HN -0.062 nan 8.300 nan 0.000 0.515 52 D N 2.569 123.042 120.400 0.123 0.000 2.558 52 D HA 0.249 4.889 4.640 -0.000 0.000 0.221 52 D C -0.937 175.433 176.300 0.117 0.000 1.143 52 D CA 0.252 54.318 54.000 0.110 0.000 1.010 52 D CB -0.105 40.790 40.800 0.159 0.000 1.068 52 D HN 0.123 nan 8.370 nan 0.000 0.511 53 V N 1.344 121.278 119.914 0.032 0.000 2.628 53 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 53 V C 0.139 176.233 176.094 -0.000 0.000 1.045 53 V CA -0.824 61.463 62.300 -0.023 0.000 0.905 53 V CB 1.942 33.638 31.823 -0.212 0.000 0.997 53 V HN 0.338 nan 8.190 nan 0.000 0.436 54 S N 2.000 117.731 115.700 0.052 0.000 2.599 54 S HA 0.768 5.238 4.470 -0.000 0.000 0.287 54 S C 0.502 175.175 174.600 0.121 0.000 1.105 54 S CA 0.213 58.464 58.200 0.085 0.000 0.899 54 S CB 2.099 65.381 63.200 0.136 0.000 1.100 54 S HN 1.038 nan 8.310 nan 0.000 0.482 55 A N 1.624 124.508 122.820 0.106 0.000 2.303 55 A HA 0.302 4.622 4.320 -0.000 0.000 0.217 55 A C 0.367 178.122 177.584 0.285 0.000 1.205 55 A CA 0.046 52.164 52.037 0.135 0.000 0.875 55 A CB -0.113 18.907 19.000 0.033 0.000 0.910 55 A HN 0.715 nan 8.150 nan 0.000 0.501 56 D N 0.757 121.275 120.400 0.197 0.000 2.441 56 D HA 0.225 4.865 4.640 -0.000 0.000 0.221 56 D C 0.965 177.241 176.300 -0.040 0.000 1.156 56 D CA -0.354 53.694 54.000 0.080 0.000 0.896 56 D CB 0.790 41.605 40.800 0.025 0.000 1.028 56 D HN 0.089 nan 8.370 nan 0.000 0.509 57 L N 4.392 125.484 121.223 -0.218 0.000 2.017 57 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 57 L C 1.991 178.620 176.870 -0.402 0.000 1.073 57 L CA 1.897 56.329 54.840 -0.679 0.000 0.745 57 L CB -0.493 41.135 42.059 -0.718 0.000 0.894 57 L HN 0.517 nan 8.230 nan 0.000 0.432 58 E N -0.736 119.273 120.200 -0.318 0.000 2.058 58 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 58 E C 2.034 178.478 176.600 -0.260 0.000 0.997 58 E CA 1.319 57.477 56.400 -0.404 0.000 0.801 58 E CB -0.176 29.289 29.700 -0.392 0.000 0.746 58 E HN 0.621 nan 8.360 nan 0.000 0.450 59 A N 0.103 122.830 122.820 -0.155 0.000 1.969 59 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 59 A C 2.313 179.873 177.584 -0.040 0.000 1.169 59 A CA 1.816 53.804 52.037 -0.080 0.000 0.635 59 A CB -0.683 18.289 19.000 -0.047 0.000 0.810 59 A HN 0.307 nan 8.150 nan 0.000 0.445 60 T N 0.452 114.984 114.554 -0.037 0.000 2.821 60 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 60 T C 1.777 176.530 174.700 0.089 0.000 1.046 60 T CA 1.400 63.545 62.100 0.075 0.000 1.139 60 T CB -0.317 68.584 68.868 0.054 0.000 0.871 60 T HN 0.376 nan 8.240 nan 0.000 0.454 61 L N 0.621 121.825 121.223 -0.032 0.000 2.072 61 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 61 L C 2.885 179.780 176.870 0.042 0.000 1.079 61 L CA 1.206 56.049 54.840 0.004 0.000 0.752 61 L CB -0.556 41.480 42.059 -0.038 0.000 0.906 61 L HN 0.268 nan 8.230 nan 0.000 0.436 62 Q N -0.378 119.424 119.800 0.004 0.000 2.170 62 Q HA -0.236 4.104 4.340 -0.000 0.000 0.203 62 Q C 2.280 178.296 176.000 0.026 0.000 0.976 62 Q CA 1.307 57.122 55.803 0.020 0.000 0.858 62 Q CB -0.118 28.617 28.738 -0.006 0.000 0.907 62 Q HN 0.386 nan 8.270 nan 0.000 0.433 63 R N 0.234 120.750 120.500 0.027 0.000 2.093 63 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 63 R C 2.059 178.412 176.300 0.088 0.000 1.101 63 R CA 1.009 57.103 56.100 -0.009 0.000 0.979 63 R CB -0.110 30.122 30.300 -0.114 0.000 0.877 63 R HN 0.195 nan 8.270 nan 0.000 0.441 64 A N 0.621 123.580 122.820 0.232 0.000 2.015 64 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 64 A C 2.237 179.914 177.584 0.156 0.000 1.163 64 A CA 1.397 53.611 52.037 0.294 0.000 0.646 64 A CB -0.467 18.673 19.000 0.233 0.000 0.806 64 A HN 0.509 nan 8.150 nan 0.000 0.448 65 A N -0.328 122.554 122.820 0.103 0.000 1.929 65 A HA 0.303 4.622 4.320 -0.000 0.000 0.216 65 A C 2.266 179.885 177.584 0.058 0.000 1.176 65 A CA 1.556 53.636 52.037 0.073 0.000 0.628 65 A CB -0.652 18.384 19.000 0.060 0.000 0.816 65 A HN 1.000 nan 8.150 nan 0.000 0.444 66 A N -0.790 122.058 122.820 0.046 0.000 2.238 66 A HA 0.150 4.470 4.320 -0.000 0.000 0.208 66 A C 1.399 178.999 177.584 0.027 0.000 1.177 66 A CA 0.898 52.950 52.037 0.025 0.000 0.804 66 A CB -0.176 18.826 19.000 0.002 0.000 0.823 66 A HN 0.577 nan 8.150 nan 0.000 0.482 67 E N -1.162 119.071 120.200 0.054 0.000 2.562 67 E HA 0.061 4.411 4.350 -0.000 0.000 0.214 67 E C -0.432 176.218 176.600 0.084 0.000 0.979 67 E CA 0.096 56.535 56.400 0.065 0.000 1.002 67 E CB 0.373 30.125 29.700 0.087 0.000 1.048 67 E HN 0.386 nan 8.360 nan 0.000 0.488 68 D N 1.350 121.799 120.400 0.082 0.000 2.751 68 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 68 D C -0.364 175.990 176.300 0.090 0.000 1.149 68 D CA 0.755 54.801 54.000 0.078 0.000 0.682 68 D CB -0.971 39.864 40.800 0.058 0.000 1.068 68 D HN 0.337 nan 8.370 nan 0.000 0.429 69 A N -0.206 122.690 122.820 0.127 0.000 2.406 69 A HA 0.457 4.777 4.320 -0.000 0.000 0.243 69 A C 0.175 177.805 177.584 0.076 0.000 1.082 69 A CA -0.350 51.763 52.037 0.128 0.000 0.786 69 A CB 0.495 19.628 19.000 0.221 0.000 1.029 69 A HN 0.491 nan 8.150 nan 0.000 0.495 70 L N 1.865 123.108 121.223 0.032 0.000 2.281 70 L HA 0.446 4.786 4.340 -0.000 0.000 0.285 70 L C -0.424 176.456 176.870 0.016 0.000 1.074 70 L CA 0.152 55.002 54.840 0.017 0.000 0.817 70 L CB 0.129 42.165 42.059 -0.038 0.000 1.168 70 L HN 0.500 nan 8.230 nan 0.000 0.434 71 I N 5.975 126.598 120.570 0.088 0.000 2.325 71 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 71 I C -0.538 175.667 176.117 0.145 0.000 1.019 71 I CA -0.570 60.787 61.300 0.095 0.000 1.302 71 I CB 1.318 39.399 38.000 0.135 0.000 1.401 71 I HN 0.254 nan 8.210 nan 0.000 0.485 72 V N 7.819 127.786 119.914 0.089 0.000 2.347 72 V HA 0.283 4.403 4.120 -0.000 0.000 0.280 72 V C 0.241 176.421 176.094 0.143 0.000 1.021 72 V CA -0.599 61.777 62.300 0.127 0.000 0.847 72 V CB 1.467 33.344 31.823 0.090 0.000 0.990 72 V HN 0.471 nan 8.190 nan 0.000 0.444 73 L N 4.968 126.306 121.223 0.193 0.000 2.328 73 L HA 0.482 4.822 4.340 -0.000 0.000 0.280 73 L C 0.849 177.808 176.870 0.148 0.000 1.111 73 L CA -0.155 54.788 54.840 0.172 0.000 0.909 73 L CB 0.689 42.869 42.059 0.202 0.000 1.277 73 L HN 0.732 nan 8.230 nan 0.000 0.433 74 A N 4.328 127.225 122.820 0.128 0.000 3.282 74 A HA 0.520 4.840 4.320 -0.000 0.000 0.287 74 A C 0.172 177.812 177.584 0.094 0.000 1.366 74 A CA -0.391 51.713 52.037 0.113 0.000 1.069 74 A CB -0.110 18.960 19.000 0.117 0.000 1.109 74 A HN 0.466 nan 8.150 nan 0.000 0.638 75 V N -3.201 116.768 119.914 0.092 0.000 3.113 75 V HA 0.804 4.924 4.120 -0.000 0.000 0.316 75 V C -2.745 173.385 176.094 0.060 0.000 1.125 75 V CA -2.302 60.042 62.300 0.074 0.000 1.026 75 V CB 0.838 32.711 31.823 0.083 0.000 1.080 75 V HN 0.276 nan 8.190 nan 0.000 0.444 79 A N 1.247 124.083 122.820 0.027 0.000 2.238 79 A HA 0.508 4.828 4.320 -0.000 0.000 0.210 79 A C 2.037 179.645 177.584 0.039 0.000 1.179 79 A CA 0.234 52.294 52.037 0.037 0.000 0.827 79 A CB -0.531 18.498 19.000 0.050 0.000 0.856 79 A HN 0.445 nan 8.150 nan 0.000 0.488 80 I N 0.881 121.473 120.570 0.037 0.000 2.113 80 I HA -0.220 3.950 4.170 -0.000 0.000 0.238 80 I C 1.830 177.959 176.117 0.020 0.000 1.070 80 I CA 1.630 62.953 61.300 0.039 0.000 1.332 80 I CB -1.257 36.769 38.000 0.044 0.000 1.044 80 I HN 0.297 nan 8.210 nan 0.000 0.402 81 D N 0.821 121.228 120.400 0.010 0.000 2.172 81 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 81 D C 2.316 178.611 176.300 -0.008 0.000 0.999 81 D CA 2.009 56.007 54.000 -0.003 0.000 0.856 81 D CB -0.053 40.744 40.800 -0.006 0.000 0.934 81 D HN 0.426 nan 8.370 nan 0.000 0.453 82 S N -0.259 115.442 115.700 0.002 0.000 2.425 82 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 82 S C 2.216 176.817 174.600 0.002 0.000 1.024 82 S CA 0.031 58.232 58.200 0.001 0.000 0.951 82 S CB -0.401 62.806 63.200 0.011 0.000 0.796 82 S HN 0.208 nan 8.310 nan 0.000 0.498 83 L N 0.626 121.854 121.223 0.008 0.000 2.131 83 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 83 L C 2.440 179.283 176.870 -0.045 0.000 1.092 83 L CA 1.034 55.873 54.840 -0.001 0.000 0.759 83 L CB -0.405 41.669 42.059 0.026 0.000 0.903 83 L HN 0.370 nan 8.230 nan 0.000 0.435 84 L N -0.856 120.334 121.223 -0.055 0.000 2.056 84 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 84 L C 2.193 179.028 176.870 -0.058 0.000 1.078 84 L CA 1.054 55.830 54.840 -0.106 0.000 0.749 84 L CB -0.638 41.381 42.059 -0.066 0.000 0.901 84 L HN 0.236 nan 8.230 nan 0.000 0.433 85 D N 0.367 120.746 120.400 -0.036 0.000 2.123 85 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 85 D C 2.206 178.506 176.300 0.001 0.000 0.992 85 D CA 1.629 55.609 54.000 -0.033 0.000 0.833 85 D CB -0.071 40.704 40.800 -0.043 0.000 0.954 85 D HN 0.345 nan 8.370 nan 0.000 0.455 86 A N 0.452 123.278 122.820 0.010 0.000 1.898 86 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 86 A C 2.524 180.146 177.584 0.063 0.000 1.181 86 A CA 1.126 53.202 52.037 0.065 0.000 0.620 86 A CB -0.655 18.370 19.000 0.042 0.000 0.819 86 A HN 0.152 nan 8.150 nan 0.000 0.442 87 V N -0.584 119.314 119.914 -0.028 0.000 2.515 87 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 87 V C 2.371 178.426 176.094 -0.064 0.000 1.058 87 V CA 2.316 64.567 62.300 -0.083 0.000 1.064 87 V CB -1.045 30.623 31.823 -0.257 0.000 0.675 87 V HN 0.833 nan 8.190 nan 0.000 0.461 88 H N 0.643 119.633 119.070 -0.133 0.000 2.319 88 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 88 H C 2.383 177.654 175.328 -0.094 0.000 1.092 88 H CA 2.336 58.325 56.048 -0.098 0.000 1.302 88 H CB 0.042 29.753 29.762 -0.085 0.000 1.373 88 H HN 0.435 nan 8.280 nan 0.000 0.497 89 T N -1.304 113.288 114.554 0.062 0.000 2.770 89 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 89 T C 1.173 175.720 174.700 -0.256 0.000 1.039 89 T CA 1.688 63.709 62.100 -0.132 0.000 1.142 89 T CB -0.262 68.403 68.868 -0.339 0.000 0.868 89 T HN 0.573 nan 8.240 nan 0.000 0.435 90 H N 0.359 119.428 119.070 -0.002 0.000 2.586 90 H HA 0.653 5.208 4.556 -0.000 0.000 0.273 90 H C 0.625 175.942 175.328 -0.019 0.000 0.997 90 H CA 0.211 56.251 56.048 -0.015 0.000 1.177 90 H CB 0.536 30.282 29.762 -0.027 0.000 1.471 90 H HN 0.350 nan 8.280 nan 0.000 0.538 91 A N 0.784 123.632 122.820 0.047 0.000 3.411 91 A HA 0.182 4.502 4.320 -0.000 0.000 0.238 91 A C -2.118 175.451 177.584 -0.026 0.000 1.140 91 A CA -0.737 51.314 52.037 0.023 0.000 0.980 91 A CB 0.434 19.457 19.000 0.039 0.000 1.371 91 A HN 0.014 nan 8.150 nan 0.000 0.700 92 P HA -0.083 nan 4.420 nan 0.000 0.220 92 P C 0.906 178.190 177.300 -0.027 0.000 1.152 92 P CA 0.973 63.996 63.100 -0.127 0.000 0.812 92 P CB 0.341 31.932 31.700 -0.182 0.000 0.792 93 N N 0.120 118.828 118.700 0.013 0.000 2.457 93 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 93 N C 0.269 175.835 175.510 0.094 0.000 1.050 93 N CA 0.185 53.266 53.050 0.053 0.000 0.906 93 N CB -0.847 37.666 38.487 0.043 0.000 0.968 93 N HN 0.130 nan 8.380 nan 0.000 0.445 94 N N -0.646 118.114 118.700 0.100 0.000 2.479 94 N HA 0.229 4.969 4.740 -0.000 0.000 0.257 94 N C 0.069 175.716 175.510 0.229 0.000 1.232 94 N CA 0.230 53.362 53.050 0.137 0.000 0.920 94 N CB 0.819 39.378 38.487 0.120 0.000 1.105 94 N HN 0.087 nan 8.380 nan 0.000 0.444 95 G N 0.920 109.839 108.800 0.199 0.000 2.338 95 G HA2 0.502 4.462 3.960 -0.000 0.000 0.298 95 G HA3 0.502 4.462 3.960 -0.000 0.000 0.298 95 G C -0.929 174.135 174.900 0.273 0.000 1.140 95 G CA -0.359 44.865 45.100 0.207 0.000 0.860 95 G HN 0.505 nan 8.290 nan 0.000 0.470 96 F N 0.319 120.337 119.950 0.113 0.000 2.613 96 F HA 0.891 5.418 4.527 -0.000 0.000 0.314 96 F C -0.352 175.561 175.800 0.187 0.000 1.075 96 F CA -1.399 56.682 58.000 0.135 0.000 0.945 96 F CB 1.979 41.078 39.000 0.164 0.000 1.310 96 F HN 0.581 nan 8.300 nan 0.000 0.467 97 T N 0.214 114.898 114.554 0.216 0.000 2.812 97 T HA 0.578 4.928 4.350 -0.000 0.000 0.294 97 T C -2.088 172.807 174.700 0.325 0.000 1.159 97 T CA -0.330 61.847 62.100 0.129 0.000 1.008 97 T CB 1.658 70.527 68.868 0.002 0.000 1.289 97 T HN 1.082 nan 8.240 nan 0.000 0.514 98 D N -0.283 120.293 120.400 0.294 0.000 2.610 98 D HA 0.387 5.027 4.640 -0.000 0.000 0.271 98 D C 0.239 176.650 176.300 0.186 0.000 1.174 98 D CA -0.465 53.697 54.000 0.271 0.000 0.949 98 D CB 1.369 42.359 40.800 0.318 0.000 1.430 98 D HN 0.702 nan 8.370 nan 0.000 0.467 99 V N -2.345 117.651 119.914 0.137 0.000 3.252 99 V HA 0.279 4.399 4.120 -0.000 0.000 0.320 99 V C 0.184 176.331 176.094 0.087 0.000 1.459 99 V CA -0.394 61.946 62.300 0.067 0.000 1.095 99 V CB 0.069 31.908 31.823 0.027 0.000 0.997 99 V HN 0.364 nan 8.190 nan 0.000 0.469 100 V N 2.739 122.698 119.914 0.076 0.000 2.901 100 V HA 0.074 4.194 4.120 -0.000 0.000 0.307 100 V C 2.066 178.100 176.094 -0.101 0.000 1.084 100 V CA 1.330 63.645 62.300 0.026 0.000 1.184 100 V CB 1.301 33.144 31.823 0.034 0.000 0.941 100 V HN 0.798 nan 8.190 nan 0.000 0.493 101 S N 2.142 117.753 115.700 -0.149 0.000 2.515 101 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 101 S C 0.296 174.737 174.600 -0.265 0.000 0.987 101 S CA 0.050 57.994 58.200 -0.425 0.000 0.936 101 S CB -0.108 63.055 63.200 -0.061 0.000 0.766 101 S HN 0.431 nan 8.310 nan 0.000 0.528 102 V N 1.761 121.622 119.914 -0.088 0.000 2.540 102 V HA 0.440 4.560 4.120 -0.000 0.000 0.302 102 V C 0.418 176.523 176.094 0.019 0.000 1.035 102 V CA -0.777 61.550 62.300 0.045 0.000 0.873 102 V CB 2.013 33.859 31.823 0.040 0.000 0.992 102 V HN 0.080 nan 8.190 nan 0.000 0.428 103 K N 1.443 121.873 120.400 0.050 0.000 2.354 103 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 103 K C 1.617 178.284 176.600 0.113 0.000 1.045 103 K CA 0.362 56.654 56.287 0.009 0.000 1.026 103 K CB 0.664 33.046 32.500 -0.198 0.000 0.866 103 K HN 0.712 nan 8.250 nan 0.000 0.530 104 T N 1.231 115.860 114.554 0.125 0.000 2.770 104 T HA -0.022 4.328 4.350 -0.000 0.000 0.258 104 T C 1.953 176.735 174.700 0.136 0.000 1.039 104 T CA 1.305 63.495 62.100 0.150 0.000 1.143 104 T CB -0.123 68.814 68.868 0.114 0.000 0.866 104 T HN 0.223 nan 8.240 nan 0.000 0.428 105 A N 1.265 124.137 122.820 0.087 0.000 1.927 105 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 105 A C 2.548 180.169 177.584 0.063 0.000 1.185 105 A CA 1.906 53.977 52.037 0.057 0.000 0.639 105 A CB -1.247 17.773 19.000 0.033 0.000 0.820 105 A HN 0.359 nan 8.150 nan 0.000 0.451 106 V N -1.804 118.165 119.914 0.091 0.000 2.307 106 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 106 V C 2.370 178.510 176.094 0.077 0.000 1.045 106 V CA 2.024 64.374 62.300 0.082 0.000 1.024 106 V CB -1.033 30.872 31.823 0.136 0.000 0.651 106 V HN 0.687 nan 8.190 nan 0.000 0.449 107 Y N 1.319 121.644 120.300 0.041 0.000 2.293 107 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 107 Y C 2.306 178.221 175.900 0.026 0.000 1.137 107 Y CA 1.410 59.554 58.100 0.073 0.000 1.202 107 Y CB -0.404 38.163 38.460 0.180 0.000 0.990 107 Y HN 0.340 nan 8.280 nan 0.000 0.537 108 D N -0.275 120.113 120.400 -0.021 0.000 2.097 108 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 108 D C 2.326 178.573 176.300 -0.089 0.000 0.984 108 D CA 1.434 55.374 54.000 -0.100 0.000 0.826 108 D CB -0.533 40.248 40.800 -0.031 0.000 0.973 108 D HN 0.399 nan 8.370 nan 0.000 0.460 109 A N 0.798 123.590 122.820 -0.047 0.000 1.940 109 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 109 A C 2.553 180.107 177.584 -0.050 0.000 1.176 109 A CA 1.323 53.336 52.037 -0.040 0.000 0.631 109 A CB -0.763 18.224 19.000 -0.021 0.000 0.814 109 A HN 0.148 nan 8.150 nan 0.000 0.446 110 V N -0.077 119.786 119.914 -0.085 0.000 2.307 110 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 110 V C 2.476 178.554 176.094 -0.026 0.000 1.045 110 V CA 2.386 64.650 62.300 -0.059 0.000 1.024 110 V CB -0.634 31.051 31.823 -0.231 0.000 0.651 110 V HN 0.552 nan 8.190 nan 0.000 0.449 111 K N 0.198 120.511 120.400 -0.144 0.000 2.057 111 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 111 K C 2.333 178.899 176.600 -0.055 0.000 1.050 111 K CA 1.354 57.561 56.287 -0.133 0.000 0.935 111 K CB -0.499 31.829 32.500 -0.288 0.000 0.715 111 K HN 0.442 nan 8.250 nan 0.000 0.439 112 A N 1.688 124.470 122.820 -0.063 0.000 1.958 112 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 112 A C 1.730 179.303 177.584 -0.020 0.000 1.178 112 A CA 1.629 53.642 52.037 -0.040 0.000 0.642 112 A CB -0.388 18.587 19.000 -0.042 0.000 0.816 112 A HN 0.279 nan 8.150 nan 0.000 0.453 113 R N -1.355 119.147 120.500 0.003 0.000 2.466 113 R HA 0.142 4.482 4.340 -0.000 0.000 0.279 113 R C 0.266 176.638 176.300 0.121 0.000 0.976 113 R CA 0.069 56.184 56.100 0.025 0.000 1.081 113 R CB -0.196 30.115 30.300 0.019 0.000 1.215 113 R HN 0.617 nan 8.270 nan 0.000 0.546 117 H N 1.310 120.555 119.070 0.291 0.000 2.529 117 H HA 0.248 4.804 4.556 -0.000 0.000 0.277 117 H C 2.094 177.678 175.328 0.427 0.000 0.999 117 H CA 2.211 58.429 56.048 0.283 0.000 1.256 117 H CB 0.401 30.274 29.762 0.184 0.000 1.402 117 H HN 0.539 nan 8.280 nan 0.000 0.566 118 R N -0.122 120.683 120.500 0.510 0.000 2.565 118 R HA 0.184 4.524 4.340 -0.000 0.000 0.347 118 R C -0.682 175.721 176.300 0.171 0.000 1.010 118 R CA -0.257 56.079 56.100 0.393 0.000 1.126 118 R CB -0.953 29.590 30.300 0.404 0.000 1.331 118 R HN 0.310 nan 8.270 nan 0.000 0.552 119 Y N 0.120 120.423 120.300 0.005 0.000 2.331 119 Y HA 0.627 5.177 4.550 -0.000 0.000 0.338 119 Y C -0.917 174.974 175.900 -0.015 0.000 0.992 119 Y CA -1.883 55.954 58.100 -0.439 0.000 1.121 119 Y CB 2.133 40.386 38.460 -0.346 0.000 1.184 119 Y HN -0.121 nan 8.280 nan 0.000 0.469 120 V N 6.893 126.328 119.914 -0.799 0.000 2.380 120 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 120 V C 0.453 176.012 176.094 -0.892 0.000 1.015 120 V CA -0.655 61.240 62.300 -0.675 0.000 0.834 120 V CB 1.150 32.695 31.823 -0.463 0.000 1.009 120 V HN 1.053 nan 8.190 nan 0.000 0.428 121 G N 3.589 111.755 108.800 -1.057 0.000 2.527 121 G HA2 0.561 4.521 3.960 -0.000 0.000 0.248 121 G HA3 0.561 4.521 3.960 -0.000 0.000 0.248 121 G C 0.002 174.825 174.900 -0.130 0.000 1.231 121 G CA 0.425 45.244 45.100 -0.468 0.000 0.838 121 G HN 1.001 nan 8.290 nan 0.000 0.570 122 S N -0.453 115.259 115.700 0.020 0.000 2.596 122 S HA 0.578 5.048 4.470 -0.000 0.000 0.270 122 S C -1.223 173.405 174.600 0.046 0.000 1.155 122 S CA -0.965 57.295 58.200 0.100 0.000 0.827 122 S CB 2.056 65.463 63.200 0.344 0.000 1.130 122 S HN 1.047 nan 8.310 nan 0.000 0.467 123 H N 1.441 120.376 119.070 -0.225 0.000 3.275 123 H HA 0.415 4.971 4.556 -0.000 0.000 0.326 123 H C -3.185 171.845 175.328 -0.497 0.000 1.096 123 H CA -1.643 54.226 56.048 -0.298 0.000 1.579 123 H CB 1.884 31.569 29.762 -0.127 0.000 1.834 123 H HN 0.546 nan 8.280 nan 0.000 0.510 127 G N -0.411 108.369 108.800 -0.033 0.000 2.593 127 G HA2 0.306 4.266 3.960 -0.000 0.000 0.237 127 G HA3 0.306 4.266 3.960 -0.000 0.000 0.237 127 G C 0.205 175.117 174.900 0.019 0.000 1.312 127 G CA 0.296 45.403 45.100 0.010 0.000 0.896 127 G HN 2.350 nan 8.290 nan 0.000 0.574 128 T N -3.061 111.507 114.554 0.022 0.000 2.754 128 T HA 0.995 5.345 4.350 -0.000 0.000 0.296 128 T C -0.303 174.398 174.700 0.002 0.000 1.205 128 T CA 0.350 62.461 62.100 0.018 0.000 1.009 128 T CB 1.547 70.437 68.868 0.037 0.000 1.368 128 T HN 2.688 nan 8.240 nan 0.000 0.509 129 A N -0.643 122.177 122.820 -0.001 0.000 2.589 129 A HA 0.777 5.097 4.320 -0.000 0.000 0.296 129 A C 0.323 177.904 177.584 -0.005 0.000 1.062 129 A CA -0.306 51.725 52.037 -0.011 0.000 0.686 129 A CB 0.108 19.090 19.000 -0.031 0.000 1.282 129 A HN 1.631 nan 8.150 nan 0.000 0.404 130 N N 0.088 118.785 118.700 -0.006 0.000 2.466 130 N HA 0.442 5.182 4.740 -0.000 0.000 0.211 130 N C 0.317 175.825 175.510 -0.003 0.000 1.256 130 N CA 1.063 54.111 53.050 -0.002 0.000 0.840 130 N CB 0.088 38.575 38.487 -0.002 0.000 1.079 130 N HN 1.069 nan 8.380 nan 0.000 0.466 131 S N -2.804 112.893 115.700 -0.006 0.000 2.638 131 S HA 0.778 5.248 4.470 -0.000 0.000 0.274 131 S C 0.794 175.397 174.600 0.005 0.000 1.157 131 S CA 0.056 58.254 58.200 -0.004 0.000 0.826 131 S CB 1.223 64.412 63.200 -0.020 0.000 1.139 131 S HN 0.557 nan 8.310 nan 0.000 0.474 132 G N 0.794 109.609 108.800 0.025 0.000 3.365 132 G HA2 0.206 4.165 3.960 -0.000 0.000 0.185 132 G HA3 0.206 4.165 3.960 -0.000 0.000 0.185 132 G C 0.963 175.915 174.900 0.087 0.000 1.565 132 G CA -0.043 45.093 45.100 0.060 0.000 0.984 132 G HN 0.796 nan 8.290 nan 0.000 0.604 133 W N 1.774 123.046 121.300 -0.048 0.000 2.308 133 W HA -0.237 4.423 4.660 -0.000 0.000 0.301 133 W C 2.376 178.867 176.519 -0.047 0.000 1.220 133 W CA 2.487 59.797 57.345 -0.057 0.000 1.240 133 W CB -0.253 29.171 29.460 -0.060 0.000 1.142 133 W HN 0.409 nan 8.180 nan 0.000 0.521 134 S N 0.484 116.095 115.700 -0.149 0.000 2.474 134 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 134 S C 1.759 176.202 174.600 -0.262 0.000 0.997 134 S CA 1.001 59.054 58.200 -0.245 0.000 0.949 134 S CB -0.596 62.565 63.200 -0.065 0.000 0.766 134 S HN 0.265 nan 8.310 nan 0.000 0.517 135 A N 1.753 124.444 122.820 -0.215 0.000 2.218 135 A HA 0.372 4.692 4.320 -0.000 0.000 0.209 135 A C 1.471 178.909 177.584 -0.243 0.000 1.168 135 A CA 0.309 52.238 52.037 -0.181 0.000 0.804 135 A CB -0.605 18.332 19.000 -0.105 0.000 0.834 135 A HN 0.664 nan 8.150 nan 0.000 0.482 139 G N 0.716 109.549 108.800 0.054 0.000 2.176 139 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 139 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 139 G C 0.796 175.676 174.900 -0.034 0.000 1.024 139 G CA 0.454 45.580 45.100 0.044 0.000 0.755 139 G HN 0.480 nan 8.290 nan 0.000 0.507 140 L N -0.994 120.135 121.223 -0.157 0.000 2.141 140 L HA 0.318 4.658 4.340 -0.000 0.000 0.209 140 L C 2.107 178.697 176.870 -0.466 0.000 1.094 140 L CA 2.154 56.733 54.840 -0.435 0.000 0.763 140 L CB -0.348 41.226 42.059 -0.809 0.000 0.908 140 L HN 0.274 nan 8.230 nan 0.000 0.437 141 F N 0.116 120.112 119.950 0.077 0.000 2.727 141 F HA 0.304 4.831 4.527 -0.000 0.000 0.302 141 F C 1.482 177.334 175.800 0.086 0.000 1.097 141 F CA 0.169 58.237 58.000 0.114 0.000 1.330 141 F CB -1.214 37.923 39.000 0.228 0.000 1.084 141 F HN -0.118 nan 8.300 nan 0.000 0.578 142 K N 1.135 121.634 120.400 0.166 0.000 2.436 142 K HA 0.548 4.868 4.320 -0.000 0.000 0.282 142 K C 1.276 177.927 176.600 0.085 0.000 1.044 142 K CA 0.574 56.929 56.287 0.113 0.000 1.028 142 K CB -0.886 31.654 32.500 0.068 0.000 0.919 142 K HN 0.551 nan 8.250 nan 0.000 0.474 143 R N -0.485 120.066 120.500 0.085 0.000 3.870 143 R HA -0.118 4.222 4.340 -0.000 0.000 0.463 143 R C 1.347 177.693 176.300 0.076 0.000 0.790 143 R CA 2.505 58.643 56.100 0.064 0.000 1.576 143 R CB -2.726 27.596 30.300 0.037 0.000 2.233 143 R HN 2.593 nan 8.270 nan 0.000 0.463 144 A N 0.447 123.329 122.820 0.102 0.000 2.406 144 A HA 0.627 4.947 4.320 -0.000 0.000 0.243 144 A C 0.878 178.546 177.584 0.140 0.000 1.082 144 A CA 0.431 52.529 52.037 0.102 0.000 0.786 144 A CB 0.789 19.849 19.000 0.100 0.000 1.029 144 A HN 1.319 nan 8.150 nan 0.000 0.495 145 V N 1.529 121.502 119.914 0.099 0.000 2.686 145 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 145 V C -0.246 175.935 176.094 0.144 0.000 1.057 145 V CA -0.238 62.129 62.300 0.112 0.000 1.012 145 V CB 1.299 33.159 31.823 0.062 0.000 1.006 145 V HN 0.816 nan 8.190 nan 0.000 0.477 146 W N 4.793 126.088 121.300 -0.008 0.000 2.463 146 W HA 0.544 5.204 4.660 -0.000 0.000 0.316 146 W C -1.139 175.365 176.519 -0.024 0.000 1.004 146 W CA -0.835 56.488 57.345 -0.036 0.000 1.309 146 W CB 1.670 31.086 29.460 -0.073 0.000 1.288 146 W HN 0.347 nan 8.180 nan 0.000 0.423 147 V N 6.546 126.551 119.914 0.152 0.000 2.530 147 V HA 0.283 4.403 4.120 -0.000 0.000 0.282 147 V C 0.109 176.348 176.094 0.243 0.000 1.048 147 V CA -0.384 62.038 62.300 0.204 0.000 0.997 147 V CB 1.154 33.107 31.823 0.216 0.000 0.987 147 V HN 0.209 nan 8.190 nan 0.000 0.477 148 V N 4.033 124.078 119.914 0.219 0.000 2.604 148 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 148 V C 0.354 176.617 176.094 0.282 0.000 1.043 148 V CA -0.538 61.859 62.300 0.161 0.000 0.888 148 V CB 2.286 34.086 31.823 -0.039 0.000 0.995 148 V HN 1.023 nan 8.190 nan 0.000 0.429 149 T N 0.566 115.244 114.554 0.207 0.000 2.847 149 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 149 T C -0.258 174.761 174.700 0.530 0.000 0.984 149 T CA -0.254 61.970 62.100 0.206 0.000 0.988 149 T CB 1.215 70.031 68.868 -0.087 0.000 1.040 149 T HN 0.989 nan 8.240 nan 0.000 0.528 150 F N -2.019 118.039 119.950 0.180 0.000 2.617 150 F HA 0.416 4.943 4.527 -0.000 0.000 0.357 150 F C 0.138 175.950 175.800 0.019 0.000 1.315 150 F CA -1.141 56.988 58.000 0.215 0.000 1.055 150 F CB -1.091 38.008 39.000 0.164 0.000 1.308 150 F HN 0.454 nan 8.300 nan 0.000 0.506 151 D N 0.919 121.119 120.400 -0.333 0.000 2.218 151 D HA -0.178 4.462 4.640 -0.000 0.000 0.204 151 D C 1.607 177.826 176.300 -0.135 0.000 0.976 151 D CA 1.634 55.443 54.000 -0.319 0.000 0.853 151 D CB 0.026 40.552 40.800 -0.457 0.000 0.939 151 D HN 0.400 nan 8.370 nan 0.000 0.481 152 Q N -0.065 119.609 119.800 -0.210 0.000 2.234 152 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 152 Q C 1.852 177.614 176.000 -0.395 0.000 0.980 152 Q CA 0.745 56.336 55.803 -0.355 0.000 0.869 152 Q CB -0.125 28.121 28.738 -0.819 0.000 0.912 152 Q HN 0.405 nan 8.270 nan 0.000 0.436 153 L N -2.018 119.011 121.223 -0.322 0.000 2.341 153 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 153 L C 1.107 177.682 176.870 -0.491 0.000 1.115 153 L CA 0.648 55.248 54.840 -0.400 0.000 0.820 153 L CB -0.002 41.827 42.059 -0.383 0.000 0.944 153 L HN 0.205 nan 8.230 nan 0.000 0.452 154 F N -0.890 118.964 119.950 -0.161 0.000 2.712 154 F HA 0.065 4.592 4.527 -0.000 0.000 0.297 154 F C 1.128 176.872 175.800 -0.093 0.000 1.114 154 F CA -0.973 56.957 58.000 -0.116 0.000 1.305 154 F CB 0.194 39.131 39.000 -0.104 0.000 1.086 154 F HN 0.093 nan 8.300 nan 0.000 0.599 155 D N -0.070 120.368 120.400 0.064 0.000 2.411 155 D HA 0.297 4.937 4.640 -0.000 0.000 0.251 155 D C 0.684 176.971 176.300 -0.023 0.000 1.201 155 D CA -0.510 53.514 54.000 0.039 0.000 0.996 155 D CB 0.250 41.099 40.800 0.082 0.000 1.101 155 D HN 0.041 nan 8.370 nan 0.000 0.504 156 G N -0.863 107.926 108.800 -0.018 0.000 2.367 156 G HA2 0.455 4.415 3.960 -0.000 0.000 0.280 156 G HA3 0.455 4.415 3.960 -0.000 0.000 0.280 156 G C -0.603 174.263 174.900 -0.057 0.000 1.175 156 G CA -0.230 44.847 45.100 -0.039 0.000 1.001 156 G HN 0.451 nan 8.290 nan 0.000 0.437 157 T N 2.374 116.866 114.554 -0.103 0.000 3.705 157 T HA 0.126 4.476 4.350 -0.000 0.000 0.342 157 T C -1.295 173.304 174.700 -0.168 0.000 1.043 157 T CA -0.744 61.261 62.100 -0.159 0.000 1.071 157 T CB 1.381 70.093 68.868 -0.260 0.000 1.124 157 T HN 0.393 nan 8.240 nan 0.000 0.467 158 D N 3.383 123.746 120.400 -0.062 0.000 2.346 158 D HA 0.383 5.023 4.640 -0.000 0.000 0.260 158 D C 0.291 176.574 176.300 -0.028 0.000 1.252 158 D CA -0.055 53.942 54.000 -0.005 0.000 0.895 158 D CB 0.199 41.056 40.800 0.095 0.000 1.097 158 D HN 0.512 nan 8.370 nan 0.000 0.489 159 I N -0.234 120.287 120.570 -0.080 0.000 2.693 159 I HA 0.591 4.761 4.170 -0.000 0.000 0.303 159 I C -0.236 175.918 176.117 0.062 0.000 1.025 159 I CA -0.978 60.291 61.300 -0.051 0.000 1.086 159 I CB 1.678 39.523 38.000 -0.259 0.000 1.268 159 I HN 0.101 nan 8.210 nan 0.000 0.440 160 N N 1.668 120.457 118.700 0.148 0.000 3.002 160 N HA 0.382 5.122 4.740 -0.000 0.000 0.331 160 N C 0.630 176.250 175.510 0.183 0.000 1.384 160 N CA -0.308 52.829 53.050 0.144 0.000 0.780 160 N CB 0.165 38.733 38.487 0.136 0.000 1.492 160 N HN 0.673 nan 8.380 nan 0.000 0.608 161 S N -1.657 114.125 115.700 0.137 0.000 2.419 161 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 161 S C 1.329 176.014 174.600 0.142 0.000 1.016 161 S CA 1.519 59.792 58.200 0.123 0.000 0.974 161 S CB -1.236 62.008 63.200 0.073 0.000 0.786 161 S HN 0.646 nan 8.310 nan 0.000 0.492 162 T N 0.743 115.392 114.554 0.158 0.000 2.674 162 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 162 T C 1.164 175.976 174.700 0.187 0.000 1.039 162 T CA 1.407 63.596 62.100 0.149 0.000 1.150 162 T CB -0.725 68.235 68.868 0.154 0.000 0.864 162 T HN 0.682 nan 8.240 nan 0.000 0.427 163 W N 1.759 123.121 121.300 0.102 0.000 2.318 163 W HA -0.175 4.485 4.660 -0.000 0.000 0.313 163 W C 1.894 178.503 176.519 0.149 0.000 1.221 163 W CA 1.193 58.609 57.345 0.118 0.000 1.266 163 W CB -0.570 28.952 29.460 0.104 0.000 1.150 163 W HN 0.202 nan 8.180 nan 0.000 0.496 164 I N -0.259 120.554 120.570 0.405 0.000 2.264 164 I HA -0.369 3.800 4.170 -0.000 0.000 0.248 164 I C 2.708 178.870 176.117 0.076 0.000 1.111 164 I CA 1.778 63.232 61.300 0.256 0.000 1.382 164 I CB -1.022 37.090 38.000 0.186 0.000 1.060 164 I HN 0.002 nan 8.210 nan 0.000 0.418 165 S N 0.801 116.526 115.700 0.041 0.000 2.402 165 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 165 S C 2.012 176.573 174.600 -0.065 0.000 1.021 165 S CA 1.030 59.226 58.200 -0.006 0.000 0.974 165 S CB -0.247 62.958 63.200 0.008 0.000 0.800 165 S HN 0.326 nan 8.310 nan 0.000 0.484 166 I N -0.441 120.057 120.570 -0.120 0.000 2.202 166 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 166 I C 2.168 178.107 176.117 -0.297 0.000 1.091 166 I CA 1.354 62.527 61.300 -0.213 0.000 1.368 166 I CB -0.396 37.442 38.000 -0.269 0.000 1.058 166 I HN 0.462 nan 8.210 nan 0.000 0.410 167 W N 2.272 123.198 121.300 -0.624 0.000 2.358 167 W HA -0.303 4.357 4.660 -0.000 0.000 0.303 167 W C 2.759 179.101 176.519 -0.295 0.000 1.208 167 W CA 3.025 60.032 57.345 -0.564 0.000 1.274 167 W CB -0.204 28.834 29.460 -0.703 0.000 1.138 167 W HN -0.019 nan 8.180 nan 0.000 0.515 168 K N -0.039 120.380 120.400 0.032 0.000 2.026 168 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 168 K C 1.534 177.999 176.600 -0.226 0.000 1.048 168 K CA 2.100 58.356 56.287 -0.051 0.000 0.929 168 K CB -1.385 31.117 32.500 0.004 0.000 0.713 168 K HN 0.255 nan 8.250 nan 0.000 0.439 169 D N 0.208 120.481 120.400 -0.211 0.000 2.178 169 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 169 D C 1.920 178.021 176.300 -0.330 0.000 0.974 169 D CA 1.258 55.116 54.000 -0.236 0.000 0.841 169 D CB -0.010 40.685 40.800 -0.174 0.000 0.953 169 D HN 0.204 nan 8.370 nan 0.000 0.478 170 V N 0.391 120.067 119.914 -0.396 0.000 2.358 170 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 170 V C 2.624 178.353 176.094 -0.607 0.000 1.047 170 V CA 0.912 62.931 62.300 -0.469 0.000 1.035 170 V CB -0.373 31.172 31.823 -0.462 0.000 0.658 170 V HN 0.054 nan 8.190 nan 0.000 0.452 171 V N -0.969 118.541 119.914 -0.673 0.000 2.261 171 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 171 V C 1.593 177.397 176.094 -0.483 0.000 1.047 171 V CA 1.325 63.239 62.300 -0.643 0.000 1.015 171 V CB -0.521 30.866 31.823 -0.727 0.000 0.642 171 V HN 0.509 nan 8.190 nan 0.000 0.446 175 L N 0.800 121.796 121.223 -0.379 0.000 2.046 175 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 175 L C 3.029 179.810 176.870 -0.149 0.000 1.077 175 L CA 1.532 56.251 54.840 -0.202 0.000 0.747 175 L CB -0.577 41.385 42.059 -0.162 0.000 0.896 175 L HN 0.546 nan 8.230 nan 0.000 0.432 176 A N 0.296 123.007 122.820 -0.182 0.000 1.927 176 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 176 A C 1.994 179.557 177.584 -0.035 0.000 1.185 176 A CA 2.173 54.156 52.037 -0.091 0.000 0.639 176 A CB -1.022 17.890 19.000 -0.146 0.000 0.820 176 A HN 0.376 nan 8.150 nan 0.000 0.451 177 V N -3.545 116.313 119.914 -0.093 0.000 3.415 177 V HA 0.544 4.664 4.120 -0.000 0.000 0.325 177 V C 1.144 177.289 176.094 0.084 0.000 1.313 177 V CA 0.474 62.779 62.300 0.007 0.000 1.228 177 V CB -1.070 30.724 31.823 -0.050 0.000 1.131 177 V HN 1.634 nan 8.190 nan 0.000 0.433 178 G N -0.434 108.387 108.800 0.036 0.000 2.147 178 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.244 178 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.244 178 G C 0.289 175.247 174.900 0.097 0.000 1.005 178 G CA 0.287 45.427 45.100 0.066 0.000 0.713 178 G HN 1.640 nan 8.290 nan 0.000 0.515 179 A N -0.542 122.327 122.820 0.082 0.000 2.279 179 A HA 0.761 5.081 4.320 -0.000 0.000 0.303 179 A C 0.254 177.887 177.584 0.082 0.000 1.108 179 A CA -0.354 51.772 52.037 0.150 0.000 0.830 179 A CB 0.697 19.854 19.000 0.261 0.000 1.106 179 A HN 0.412 nan 8.150 nan 0.000 0.493 180 E N 0.531 120.799 120.200 0.114 0.000 2.146 180 E HA 0.405 4.755 4.350 -0.000 0.000 0.282 180 E C -1.222 175.440 176.600 0.103 0.000 0.989 180 E CA -0.483 55.964 56.400 0.079 0.000 0.799 180 E CB 1.619 31.362 29.700 0.071 0.000 1.088 180 E HN 0.333 nan 8.360 nan 0.000 0.397 181 V N 4.597 124.545 119.914 0.057 0.000 2.353 181 V HA 0.113 4.233 4.120 -0.000 0.000 0.264 181 V C -0.052 176.093 176.094 0.085 0.000 1.049 181 V CA -0.581 61.756 62.300 0.062 0.000 0.896 181 V CB 0.934 32.722 31.823 -0.057 0.000 1.025 181 V HN 0.404 nan 8.190 nan 0.000 0.475 182 V N 8.838 128.828 119.914 0.126 0.000 2.350 182 V HA 0.364 4.484 4.120 -0.000 0.000 0.276 182 V C -1.912 174.291 176.094 0.181 0.000 1.028 182 V CA -1.683 60.694 62.300 0.129 0.000 0.860 182 V CB 1.679 33.574 31.823 0.120 0.000 0.990 182 V HN 0.699 nan 8.190 nan 0.000 0.453 183 P HA 0.417 nan 4.420 nan 0.000 0.277 183 P C -0.544 177.001 177.300 0.409 0.000 1.240 183 P CA -0.181 63.113 63.100 0.324 0.000 0.798 183 P CB 1.736 33.580 31.700 0.240 0.000 0.979 184 S N 0.691 116.720 115.700 0.548 0.000 2.586 184 S HA 0.368 4.838 4.470 -0.000 0.000 0.277 184 S C -0.849 173.762 174.600 0.018 0.000 1.131 184 S CA -0.848 57.565 58.200 0.354 0.000 0.848 184 S CB 1.003 64.349 63.200 0.244 0.000 1.091 184 S HN 0.346 nan 8.310 nan 0.000 0.453 185 R N 1.105 121.446 120.500 -0.266 0.000 2.546 185 R HA 0.410 4.750 4.340 -0.000 0.000 0.266 185 R C 1.726 177.938 176.300 -0.148 0.000 1.086 185 R CA -0.050 55.797 56.100 -0.420 0.000 1.160 185 R CB 0.434 30.408 30.300 -0.544 0.000 1.138 185 R HN 0.611 nan 8.270 nan 0.000 0.567 186 V N -0.826 119.004 119.914 -0.139 0.000 2.407 186 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 186 V C 1.730 177.857 176.094 0.056 0.000 1.055 186 V CA 2.076 64.369 62.300 -0.011 0.000 1.049 186 V CB -1.207 30.637 31.823 0.035 0.000 0.662 186 V HN 0.943 nan 8.190 nan 0.000 0.455 187 G N 1.000 109.808 108.800 0.012 0.000 2.484 187 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 187 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 187 G C 0.067 174.982 174.900 0.025 0.000 1.219 187 G CA 1.267 46.379 45.100 0.020 0.000 0.791 187 G HN 0.599 nan 8.290 nan 0.000 0.550 188 P HA -0.132 nan 4.420 nan 0.000 0.216 188 P C 1.629 178.953 177.300 0.040 0.000 1.150 188 P CA 1.326 64.434 63.100 0.014 0.000 0.837 188 P CB -0.203 31.501 31.700 0.006 0.000 0.786 189 H N 0.392 119.458 119.070 -0.005 0.000 2.293 189 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 189 H C 1.194 176.523 175.328 0.002 0.000 1.082 189 H CA 1.996 58.054 56.048 0.016 0.000 1.308 189 H CB -0.500 29.281 29.762 0.031 0.000 1.375 189 H HN -0.022 nan 8.280 nan 0.000 0.495 190 D N 0.542 121.003 120.400 0.103 0.000 2.178 190 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 190 D C 2.228 178.503 176.300 -0.042 0.000 0.980 190 D CA 1.120 55.149 54.000 0.049 0.000 0.842 190 D CB -0.423 40.459 40.800 0.138 0.000 0.948 190 D HN 0.501 nan 8.370 nan 0.000 0.472 191 A N 0.966 123.765 122.820 -0.036 0.000 1.873 191 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 191 A C 2.316 179.845 177.584 -0.093 0.000 1.186 191 A CA 2.102 54.114 52.037 -0.042 0.000 0.616 191 A CB -0.811 18.176 19.000 -0.023 0.000 0.823 191 A HN 0.226 nan 8.150 nan 0.000 0.442 192 A N -0.052 122.691 122.820 -0.128 0.000 1.858 192 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 192 A C 2.538 179.976 177.584 -0.242 0.000 1.190 192 A CA 2.326 54.269 52.037 -0.156 0.000 0.617 192 A CB -1.162 17.752 19.000 -0.143 0.000 0.827 192 A HN 1.122 nan 8.150 nan 0.000 0.443 193 A N -0.206 122.379 122.820 -0.391 0.000 1.940 193 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 193 A C 2.501 179.698 177.584 -0.646 0.000 1.176 193 A CA 2.190 53.899 52.037 -0.546 0.000 0.631 193 A CB -1.043 17.559 19.000 -0.662 0.000 0.814 193 A HN 1.119 nan 8.150 nan 0.000 0.446 194 A N -0.105 122.503 122.820 -0.352 0.000 1.883 194 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 194 A C 2.282 179.805 177.584 -0.101 0.000 1.186 194 A CA 1.762 53.730 52.037 -0.114 0.000 0.624 194 A CB -0.463 18.545 19.000 0.014 0.000 0.822 194 A HN 0.582 nan 8.150 nan 0.000 0.444 195 R N -0.812 119.620 120.500 -0.114 0.000 2.057 195 R HA -0.067 4.272 4.340 -0.000 0.000 0.229 195 R C 2.035 178.279 176.300 -0.094 0.000 1.136 195 R CA 1.789 57.840 56.100 -0.082 0.000 0.952 195 R CB -0.483 29.772 30.300 -0.075 0.000 0.848 195 R HN 0.591 nan 8.270 nan 0.000 0.430 196 V N -2.988 116.848 119.914 -0.130 0.000 3.590 196 V HA 0.134 4.254 4.120 -0.000 0.000 0.265 196 V C 1.540 177.577 176.094 -0.096 0.000 1.239 196 V CA 1.302 63.528 62.300 -0.122 0.000 1.117 196 V CB 0.948 32.695 31.823 -0.127 0.000 0.818 196 V HN 0.195 nan 8.190 nan 0.000 0.451 197 S N -0.364 115.265 115.700 -0.118 0.000 3.039 197 S HA 0.134 4.604 4.470 -0.000 0.000 0.251 197 S C 1.749 176.456 174.600 0.179 0.000 1.064 197 S CA 0.719 58.919 58.200 -0.000 0.000 0.822 197 S CB -0.292 62.865 63.200 -0.072 0.000 0.802 197 S HN 0.738 nan 8.310 nan 0.000 0.519 198 H N 0.720 119.820 119.070 0.051 0.000 2.333 198 H HA 0.091 4.647 4.556 -0.000 0.000 0.302 198 H C 2.126 177.491 175.328 0.062 0.000 1.075 198 H CA 1.308 57.374 56.048 0.030 0.000 1.348 198 H CB -0.110 29.635 29.762 -0.029 0.000 1.393 198 H HN 0.256 nan 8.280 nan 0.000 0.509 199 L N 1.112 122.414 121.223 0.131 0.000 2.079 199 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 199 L C 2.032 178.936 176.870 0.057 0.000 1.081 199 L CA 1.727 56.608 54.840 0.069 0.000 0.752 199 L CB -0.730 41.340 42.059 0.018 0.000 0.896 199 L HN 0.199 nan 8.230 nan 0.000 0.433 200 T N -1.557 113.029 114.554 0.053 0.000 2.720 200 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 200 T C 1.679 176.366 174.700 -0.022 0.000 1.037 200 T CA 1.984 64.081 62.100 -0.006 0.000 1.144 200 T CB -0.549 68.298 68.868 -0.035 0.000 0.864 200 T HN 0.508 nan 8.240 nan 0.000 0.444 201 H N 0.586 119.658 119.070 0.003 0.000 2.293 201 H HA 0.038 4.594 4.556 -0.000 0.000 0.300 201 H C 2.309 177.631 175.328 -0.011 0.000 1.082 201 H CA 1.208 57.255 56.048 -0.001 0.000 1.308 201 H CB -0.385 29.389 29.762 0.020 0.000 1.375 201 H HN 0.140 nan 8.280 nan 0.000 0.495 202 I N 0.511 121.157 120.570 0.127 0.000 2.145 202 I HA -0.273 3.897 4.170 -0.000 0.000 0.244 202 I C 2.283 178.411 176.117 0.017 0.000 1.075 202 I CA 1.478 62.812 61.300 0.057 0.000 1.332 202 I CB -1.168 36.859 38.000 0.045 0.000 1.033 202 I HN 0.283 nan 8.210 nan 0.000 0.410 203 L N 0.238 121.462 121.223 0.002 0.000 2.141 203 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 203 L C 2.731 179.573 176.870 -0.047 0.000 1.094 203 L CA 1.122 55.947 54.840 -0.023 0.000 0.763 203 L CB -0.675 41.365 42.059 -0.031 0.000 0.908 203 L HN 0.193 nan 8.230 nan 0.000 0.437 204 A N -0.268 122.511 122.820 -0.068 0.000 1.897 204 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 204 A C 2.215 179.747 177.584 -0.087 0.000 1.181 204 A CA 1.115 53.085 52.037 -0.111 0.000 0.620 204 A CB -0.250 18.654 19.000 -0.159 0.000 0.821 204 A HN 0.314 nan 8.150 nan 0.000 0.443 205 E N -0.080 120.095 120.200 -0.042 0.000 2.077 205 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 205 E C 2.115 178.705 176.600 -0.017 0.000 0.989 205 E CA 1.776 58.163 56.400 -0.021 0.000 0.800 205 E CB -0.898 28.806 29.700 0.006 0.000 0.746 205 E HN 0.598 nan 8.360 nan 0.000 0.452 206 T N 2.209 116.754 114.554 -0.014 0.000 2.708 206 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 206 T C 1.952 176.654 174.700 0.003 0.000 1.037 206 T CA 1.125 63.222 62.100 -0.005 0.000 1.146 206 T CB -0.367 68.496 68.868 -0.007 0.000 0.865 206 T HN 0.034 nan 8.240 nan 0.000 0.435 207 L N 1.642 122.856 121.223 -0.014 0.000 2.017 207 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 207 L C 2.659 179.562 176.870 0.054 0.000 1.073 207 L CA 1.993 56.841 54.840 0.014 0.000 0.745 207 L CB -1.230 40.798 42.059 -0.052 0.000 0.894 207 L HN 0.239 nan 8.230 nan 0.000 0.432 208 A N -0.228 122.565 122.820 -0.045 0.000 1.917 208 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 208 A C 2.292 179.933 177.584 0.095 0.000 1.182 208 A CA 2.485 54.525 52.037 0.004 0.000 0.633 208 A CB -0.973 17.994 19.000 -0.054 0.000 0.819 208 A HN 0.559 nan 8.150 nan 0.000 0.448 209 I N -0.855 119.747 120.570 0.054 0.000 2.233 209 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 209 I C 2.358 178.510 176.117 0.059 0.000 1.093 209 I CA 0.969 62.298 61.300 0.048 0.000 1.380 209 I CB -0.367 37.649 38.000 0.027 0.000 1.067 209 I HN 0.153 nan 8.210 nan 0.000 0.413 210 V N 1.219 121.172 119.914 0.064 0.000 2.287 210 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 210 V C 2.598 178.731 176.094 0.066 0.000 1.053 210 V CA 2.323 64.657 62.300 0.057 0.000 1.027 210 V CB -1.485 30.371 31.823 0.055 0.000 0.646 210 V HN 0.595 nan 8.190 nan 0.000 0.447 211 G N -0.636 108.243 108.800 0.132 0.000 2.422 211 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 211 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 211 G C 1.313 176.234 174.900 0.036 0.000 1.146 211 G CA 1.142 46.284 45.100 0.071 0.000 0.769 211 G HN 0.582 nan 8.290 nan 0.000 0.547 212 D N 0.396 120.845 120.400 0.081 0.000 2.183 212 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 212 D C 2.181 178.495 176.300 0.022 0.000 0.969 212 D CA 0.709 54.738 54.000 0.048 0.000 0.842 212 D CB -0.116 40.718 40.800 0.057 0.000 0.957 212 D HN 0.105 nan 8.370 nan 0.000 0.484 213 N N -0.198 118.515 118.700 0.022 0.000 2.289 213 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 213 N C 1.795 177.305 175.510 0.001 0.000 1.016 213 N CA 1.116 54.172 53.050 0.011 0.000 0.872 213 N CB -0.574 37.921 38.487 0.013 0.000 0.973 213 N HN 0.296 nan 8.380 nan 0.000 0.433 214 G N -0.412 108.384 108.800 -0.008 0.000 2.559 214 G HA2 0.235 4.195 3.960 -0.000 0.000 0.216 214 G HA3 0.235 4.195 3.960 -0.000 0.000 0.216 214 G C 0.809 175.696 174.900 -0.023 0.000 1.126 214 G CA 0.737 45.824 45.100 -0.022 0.000 0.778 214 G HN 0.617 nan 8.290 nan 0.000 0.543 215 G N -1.028 107.762 108.800 -0.016 0.000 2.681 215 G HA2 0.176 4.136 3.960 -0.000 0.000 0.220 215 G HA3 0.176 4.136 3.960 -0.000 0.000 0.220 215 G C 1.166 176.053 174.900 -0.021 0.000 1.353 215 G CA 0.622 45.713 45.100 -0.014 0.000 0.872 215 G HN 1.171 nan 8.290 nan 0.000 0.557 216 A N -1.112 121.698 122.820 -0.017 0.000 1.903 216 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 216 A C 2.668 180.234 177.584 -0.030 0.000 1.191 216 A CA 3.232 55.257 52.037 -0.019 0.000 0.638 216 A CB -0.486 18.506 19.000 -0.013 0.000 0.823 216 A HN 1.866 nan 8.150 nan 0.000 0.451 217 L N -0.155 121.049 121.223 -0.032 0.000 2.017 217 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 217 L C 2.630 179.463 176.870 -0.062 0.000 1.073 217 L CA 2.561 57.377 54.840 -0.040 0.000 0.745 217 L CB -0.639 41.399 42.059 -0.034 0.000 0.894 217 L HN 0.327 nan 8.230 nan 0.000 0.432 218 S N -0.347 115.309 115.700 -0.073 0.000 2.353 218 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 218 S C 1.916 176.415 174.600 -0.168 0.000 1.035 218 S CA 1.876 60.005 58.200 -0.119 0.000 1.025 218 S CB -0.562 62.570 63.200 -0.113 0.000 0.902 218 S HN 0.460 nan 8.310 nan 0.000 0.440 219 L N 0.925 122.073 121.223 -0.124 0.000 2.131 219 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 219 L C 2.662 179.480 176.870 -0.086 0.000 1.092 219 L CA 1.164 55.937 54.840 -0.111 0.000 0.759 219 L CB -0.575 41.463 42.059 -0.034 0.000 0.903 219 L HN 0.331 nan 8.230 nan 0.000 0.435 220 S N -0.031 115.630 115.700 -0.065 0.000 2.406 220 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 220 S C 1.835 176.401 174.600 -0.056 0.000 1.020 220 S CA 0.782 58.955 58.200 -0.046 0.000 0.965 220 S CB -0.013 63.167 63.200 -0.034 0.000 0.798 220 S HN 0.346 nan 8.310 nan 0.000 0.488 221 L N 1.222 122.397 121.223 -0.081 0.000 2.509 221 L HA 0.309 4.649 4.340 -0.000 0.000 0.222 221 L C 1.115 177.921 176.870 -0.106 0.000 1.123 221 L CA -0.036 54.755 54.840 -0.080 0.000 0.856 221 L CB -0.584 41.427 42.059 -0.079 0.000 0.985 221 L HN 0.265 nan 8.230 nan 0.000 0.456 222 A N 0.734 123.453 122.820 -0.168 0.000 2.520 222 A HA 0.482 4.802 4.320 -0.000 0.000 0.245 222 A C 0.440 177.999 177.584 -0.043 0.000 1.072 222 A CA 0.559 52.469 52.037 -0.213 0.000 0.761 222 A CB 0.191 18.942 19.000 -0.415 0.000 1.004 222 A HN 0.314 nan 8.150 nan 0.000 0.499 223 A N 2.319 125.145 122.820 0.010 0.000 3.184 223 A HA 0.757 5.077 4.320 -0.000 0.000 0.206 223 A C 1.593 179.224 177.584 0.079 0.000 1.262 223 A CA 0.156 52.216 52.037 0.038 0.000 0.891 223 A CB -0.497 18.513 19.000 0.017 0.000 1.526 223 A HN 1.525 nan 8.150 nan 0.000 0.508 224 G N -0.017 108.815 108.800 0.053 0.000 2.513 224 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 224 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 224 G C 1.806 176.741 174.900 0.058 0.000 1.160 224 G CA 2.352 47.481 45.100 0.049 0.000 0.767 224 G HN 1.344 nan 8.290 nan 0.000 0.571 225 S N -0.519 115.222 115.700 0.067 0.000 2.368 225 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 225 S C 2.193 176.846 174.600 0.088 0.000 1.030 225 S CA 1.502 59.740 58.200 0.064 0.000 0.999 225 S CB -0.657 62.581 63.200 0.064 0.000 0.844 225 S HN 0.457 nan 8.310 nan 0.000 0.459 226 Y N 2.962 123.254 120.300 -0.012 0.000 2.163 226 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 226 Y C 2.796 178.686 175.900 -0.018 0.000 1.136 226 Y CA 1.761 59.852 58.100 -0.015 0.000 1.147 226 Y CB -0.537 37.916 38.460 -0.012 0.000 0.987 226 Y HN 0.267 nan 8.280 nan 0.000 0.509 227 R N 0.392 120.956 120.500 0.106 0.000 2.094 227 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 227 R C 1.713 177.977 176.300 -0.061 0.000 1.137 227 R CA 2.471 58.578 56.100 0.013 0.000 0.943 227 R CB -0.531 29.798 30.300 0.049 0.000 0.850 227 R HN 0.299 nan 8.270 nan 0.000 0.433 228 D N -0.200 120.176 120.400 -0.039 0.000 2.117 228 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 228 D C 1.886 178.128 176.300 -0.098 0.000 0.982 228 D CA 1.731 55.698 54.000 -0.055 0.000 0.828 228 D CB -0.202 40.581 40.800 -0.028 0.000 0.967 228 D HN 0.247 nan 8.370 nan 0.000 0.464 229 S N -0.604 115.025 115.700 -0.118 0.000 2.522 229 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 229 S C 1.701 176.170 174.600 -0.219 0.000 0.986 229 S CA 1.038 59.151 58.200 -0.146 0.000 0.929 229 S CB -0.019 63.114 63.200 -0.110 0.000 0.769 229 S HN 0.443 nan 8.310 nan 0.000 0.529 230 T N -1.282 113.096 114.554 -0.294 0.000 3.085 230 T HA 0.324 4.674 4.350 -0.000 0.000 0.264 230 T C 1.247 175.819 174.700 -0.213 0.000 1.019 230 T CA -0.474 61.432 62.100 -0.323 0.000 0.910 230 T CB 0.175 68.702 68.868 -0.568 0.000 1.059 230 T HN 0.138 nan 8.240 nan 0.000 0.542 231 R N 1.589 121.986 120.500 -0.171 0.000 2.070 231 R HA -0.069 4.271 4.340 -0.000 0.000 0.233 231 R C 2.380 178.603 176.300 -0.127 0.000 1.137 231 R CA 1.982 58.007 56.100 -0.125 0.000 0.945 231 R CB -0.623 29.616 30.300 -0.100 0.000 0.845 231 R HN 0.460 nan 8.270 nan 0.000 0.430 232 V N -1.674 118.129 119.914 -0.184 0.000 3.026 232 V HA -0.011 4.109 4.120 -0.000 0.000 0.265 232 V C 2.024 178.039 176.094 -0.133 0.000 1.121 232 V CA 1.584 63.745 62.300 -0.231 0.000 1.142 232 V CB -0.799 30.652 31.823 -0.620 0.000 0.730 232 V HN 0.332 nan 8.190 nan 0.000 0.503 233 A N 1.101 123.850 122.820 -0.118 0.000 2.121 233 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 233 A C 2.204 179.771 177.584 -0.029 0.000 1.154 233 A CA 1.282 53.284 52.037 -0.059 0.000 0.679 233 A CB -0.973 17.977 19.000 -0.083 0.000 0.795 233 A HN 0.715 nan 8.150 nan 0.000 0.458 234 G N -0.304 108.473 108.800 -0.038 0.000 2.712 234 G HA2 0.172 4.132 3.960 -0.000 0.000 0.212 234 G HA3 0.172 4.132 3.960 -0.000 0.000 0.212 234 G C 0.958 175.858 174.900 -0.000 0.000 1.142 234 G CA 0.843 45.931 45.100 -0.020 0.000 0.789 234 G HN 0.633 nan 8.290 nan 0.000 0.535 235 T N -0.232 114.333 114.554 0.018 0.000 2.900 235 T HA 0.274 4.624 4.350 -0.000 0.000 0.307 235 T C -0.382 174.340 174.700 0.037 0.000 1.065 235 T CA -0.687 61.438 62.100 0.042 0.000 1.105 235 T CB 1.286 70.214 68.868 0.100 0.000 0.979 235 T HN 0.008 nan 8.240 nan 0.000 0.544 236 D N 4.123 124.537 120.400 0.025 0.000 2.488 236 D HA 0.179 4.819 4.640 -0.000 0.000 0.238 236 D C -1.329 174.980 176.300 0.015 0.000 1.138 236 D CA -1.454 52.555 54.000 0.015 0.000 0.873 236 D CB 0.632 41.437 40.800 0.008 0.000 1.183 236 D HN 0.339 nan 8.370 nan 0.000 0.458 237 P HA -0.111 nan 4.420 nan 0.000 0.216 237 P C 1.542 178.838 177.300 -0.006 0.000 1.150 237 P CA 1.122 64.226 63.100 0.006 0.000 0.837 237 P CB 0.153 31.855 31.700 0.004 0.000 0.786 238 G N 0.088 108.884 108.800 -0.007 0.000 2.469 238 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 238 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 238 G C 1.474 176.358 174.900 -0.027 0.000 1.150 238 G CA 0.763 45.854 45.100 -0.015 0.000 0.763 238 G HN 0.247 nan 8.290 nan 0.000 0.561 239 L N 0.107 121.315 121.223 -0.025 0.000 2.056 239 L HA -0.045 4.294 4.340 -0.000 0.000 0.207 239 L C 2.978 179.797 176.870 -0.086 0.000 1.078 239 L CA 0.358 55.172 54.840 -0.043 0.000 0.749 239 L CB -0.641 41.404 42.059 -0.024 0.000 0.901 239 L HN 0.078 nan 8.230 nan 0.000 0.433 240 V N -0.003 119.869 119.914 -0.069 0.000 2.343 240 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 240 V C 2.677 178.704 176.094 -0.112 0.000 1.051 240 V CA 1.713 63.951 62.300 -0.104 0.000 1.036 240 V CB -0.681 31.142 31.823 0.001 0.000 0.654 240 V HN 0.401 nan 8.190 nan 0.000 0.451 241 R N 0.318 120.775 120.500 -0.071 0.000 2.080 241 R HA -0.031 4.309 4.340 -0.000 0.000 0.236 241 R C 1.507 177.750 176.300 -0.095 0.000 1.137 241 R CA 1.191 57.250 56.100 -0.069 0.000 0.943 241 R CB -0.602 29.672 30.300 -0.043 0.000 0.846 241 R HN 0.535 nan 8.270 nan 0.000 0.431 245 E N 2.076 122.193 120.200 -0.138 0.000 2.077 245 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 245 E C 1.823 178.379 176.600 -0.074 0.000 0.989 245 E CA 1.706 58.056 56.400 -0.083 0.000 0.800 245 E CB -0.088 29.574 29.700 -0.063 0.000 0.746 245 E HN 0.605 nan 8.360 nan 0.000 0.452 246 S N 0.999 116.643 115.700 -0.094 0.000 2.419 246 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 246 S C 1.437 176.011 174.600 -0.043 0.000 1.016 246 S CA 0.941 59.103 58.200 -0.062 0.000 0.974 246 S CB -0.108 63.052 63.200 -0.066 0.000 0.786 246 S HN 0.150 nan 8.310 nan 0.000 0.492 247 N N 0.533 119.188 118.700 -0.075 0.000 2.389 247 N HA 0.411 5.151 4.740 -0.000 0.000 0.260 247 N C 0.935 176.449 175.510 0.007 0.000 1.191 247 N CA 0.266 53.313 53.050 -0.004 0.000 0.885 247 N CB -0.060 38.460 38.487 0.055 0.000 1.162 247 N HN 0.196 nan 8.380 nan 0.000 0.512 248 A N -0.454 122.358 122.820 -0.014 0.000 1.917 248 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 248 A C 2.105 179.695 177.584 0.011 0.000 1.182 248 A CA 1.944 53.976 52.037 -0.007 0.000 0.633 248 A CB -1.094 17.898 19.000 -0.013 0.000 0.819 248 A HN 0.407 nan 8.150 nan 0.000 0.448 249 G N -0.114 108.695 108.800 0.016 0.000 2.434 249 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.214 249 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.214 249 G C -0.199 174.716 174.900 0.024 0.000 1.202 249 G CA 1.209 46.320 45.100 0.018 0.000 0.788 249 G HN 0.495 nan 8.290 nan 0.000 0.539 250 P HA -0.066 nan 4.420 nan 0.000 0.216 250 P C 1.992 179.315 177.300 0.038 0.000 1.150 250 P CA 0.456 63.576 63.100 0.034 0.000 0.837 250 P CB -0.075 31.653 31.700 0.046 0.000 0.786 251 L N -0.575 120.682 121.223 0.057 0.000 2.083 251 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 251 L C 2.109 179.000 176.870 0.034 0.000 1.083 251 L CA 1.803 56.679 54.840 0.061 0.000 0.752 251 L CB -1.145 40.953 42.059 0.066 0.000 0.899 251 L HN -0.179 nan 8.230 nan 0.000 0.433 252 V N -0.364 119.565 119.914 0.025 0.000 2.427 252 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 252 V C 2.625 178.729 176.094 0.017 0.000 1.051 252 V CA 1.892 64.203 62.300 0.019 0.000 1.048 252 V CB -0.686 31.146 31.823 0.015 0.000 0.666 252 V HN 0.499 nan 8.190 nan 0.000 0.456 253 K N 0.248 120.658 120.400 0.016 0.000 2.063 253 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 253 K C 2.180 178.786 176.600 0.010 0.000 1.048 253 K CA 1.726 58.020 56.287 0.012 0.000 0.928 253 K CB -0.289 32.216 32.500 0.010 0.000 0.713 253 K HN 0.448 nan 8.250 nan 0.000 0.442 254 A N 1.041 123.867 122.820 0.010 0.000 1.897 254 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 254 A C 2.006 179.594 177.584 0.007 0.000 1.181 254 A CA 1.078 53.117 52.037 0.004 0.000 0.620 254 A CB -0.567 18.434 19.000 0.001 0.000 0.821 254 A HN 0.364 nan 8.150 nan 0.000 0.443 255 L N 0.206 121.437 121.223 0.013 0.000 2.079 255 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 255 L C 1.530 178.408 176.870 0.014 0.000 1.081 255 L CA 2.418 57.265 54.840 0.012 0.000 0.752 255 L CB -0.669 41.399 42.059 0.015 0.000 0.896 255 L HN 0.324 nan 8.230 nan 0.000 0.433 256 D N -0.378 120.034 120.400 0.019 0.000 2.178 256 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 256 D C 2.089 178.406 176.300 0.029 0.000 0.980 256 D CA 1.249 55.266 54.000 0.028 0.000 0.842 256 D CB 0.058 40.873 40.800 0.025 0.000 0.948 256 D HN 0.550 nan 8.370 nan 0.000 0.472 257 E N 0.507 120.718 120.200 0.018 0.000 2.072 257 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 257 E C 2.126 178.734 176.600 0.013 0.000 0.985 257 E CA 0.836 57.246 56.400 0.016 0.000 0.801 257 E CB -0.011 29.693 29.700 0.007 0.000 0.750 257 E HN 0.172 nan 8.360 nan 0.000 0.452 258 A N 1.407 124.230 122.820 0.005 0.000 1.883 258 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 258 A C 2.217 179.795 177.584 -0.010 0.000 1.186 258 A CA 1.205 53.239 52.037 -0.006 0.000 0.624 258 A CB -0.735 18.258 19.000 -0.012 0.000 0.822 258 A HN 0.132 nan 8.150 nan 0.000 0.444 259 L N -0.813 120.409 121.223 -0.001 0.000 2.083 259 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 259 L C 3.082 179.998 176.870 0.077 0.000 1.083 259 L CA 0.934 55.770 54.840 -0.008 0.000 0.752 259 L CB -0.570 41.515 42.059 0.042 0.000 0.899 259 L HN 0.447 nan 8.230 nan 0.000 0.433 260 A N 0.551 123.426 122.820 0.092 0.000 1.865 260 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 260 A C 2.225 179.861 177.584 0.086 0.000 1.191 260 A CA 1.755 53.856 52.037 0.107 0.000 0.623 260 A CB -0.707 18.329 19.000 0.060 0.000 0.826 260 A HN 0.343 nan 8.150 nan 0.000 0.444 261 I N -0.430 120.165 120.570 0.043 0.000 2.226 261 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 261 I C 2.385 178.513 176.117 0.018 0.000 1.100 261 I CA 1.123 62.440 61.300 0.027 0.000 1.374 261 I CB -0.314 37.693 38.000 0.011 0.000 1.057 261 I HN 0.288 nan 8.210 nan 0.000 0.413 262 L N -0.452 120.761 121.223 -0.017 0.000 2.093 262 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 262 L C 2.722 179.557 176.870 -0.059 0.000 1.085 262 L CA 1.112 55.914 54.840 -0.063 0.000 0.755 262 L CB -0.865 41.119 42.059 -0.125 0.000 0.904 262 L HN 0.346 nan 8.230 nan 0.000 0.435 263 H N -0.758 118.316 119.070 0.005 0.000 2.326 263 H HA -0.177 4.379 4.556 -0.000 0.000 0.301 263 H C 2.322 177.653 175.328 0.005 0.000 1.081 263 H CA 1.709 57.761 56.048 0.005 0.000 1.334 263 H CB -0.077 29.687 29.762 0.004 0.000 1.385 263 H HN 0.210 nan 8.280 nan 0.000 0.504 264 E N 0.729 121.013 120.200 0.140 0.000 2.160 264 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 264 E C 2.346 178.977 176.600 0.052 0.000 0.991 264 E CA 0.835 57.280 56.400 0.075 0.000 0.810 264 E CB -0.346 29.387 29.700 0.055 0.000 0.742 264 E HN 0.591 nan 8.360 nan 0.000 0.466 265 A N 0.387 123.232 122.820 0.042 0.000 1.929 265 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 265 A C 2.314 179.914 177.584 0.027 0.000 1.176 265 A CA 1.587 53.639 52.037 0.026 0.000 0.628 265 A CB -0.597 18.410 19.000 0.013 0.000 0.816 265 A HN 0.376 nan 8.150 nan 0.000 0.444 266 R N -0.439 120.083 120.500 0.037 0.000 2.092 266 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 266 R C 2.314 178.641 176.300 0.045 0.000 1.119 266 R CA 1.780 57.905 56.100 0.041 0.000 0.970 266 R CB -0.349 29.987 30.300 0.060 0.000 0.864 266 R HN 0.576 nan 8.270 nan 0.000 0.440 267 E N -0.044 120.189 120.200 0.054 0.000 2.058 267 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 267 E C 1.962 178.578 176.600 0.026 0.000 0.997 267 E CA 1.446 57.868 56.400 0.038 0.000 0.801 267 E CB -1.506 nan 29.700 nan 0.000 0.746 267 E HN 0.671 nan 8.360 nan 0.000 0.450 268 G N 0.254 109.070 108.800 0.025 0.000 2.440 268 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 268 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 268 G C 1.770 176.679 174.900 0.014 0.000 1.154 268 G CA 1.084 46.195 45.100 0.018 0.000 0.767 268 G HN 0.467 nan 8.290 nan 0.000 0.552 269 L N 1.127 122.359 121.223 0.015 0.000 2.509 269 L HA 0.094 4.434 4.340 -0.000 0.000 0.222 269 L C 2.702 179.579 176.870 0.011 0.000 1.123 269 L CA 1.197 56.044 54.840 0.012 0.000 0.856 269 L CB 0.004 42.069 42.059 0.010 0.000 0.985 269 L HN 0.329 nan 8.230 nan 0.000 0.456 270 T N -3.207 111.355 114.554 0.015 0.000 3.060 270 T HA 0.331 4.681 4.350 -0.000 0.000 0.249 270 T C 1.007 175.713 174.700 0.010 0.000 1.079 270 T CA 0.186 62.294 62.100 0.013 0.000 1.013 270 T CB 0.036 68.915 68.868 0.018 0.000 0.975 270 T HN 0.158 nan 8.240 nan 0.000 0.518 271 A N 1.463 124.289 122.820 0.010 0.000 2.455 271 A HA 0.527 4.847 4.320 -0.000 0.000 0.244 271 A C 1.874 179.461 177.584 0.006 0.000 1.099 271 A CA 0.436 52.478 52.037 0.008 0.000 0.786 271 A CB -0.557 18.447 19.000 0.007 0.000 1.051 271 A HN 0.516 nan 8.150 nan 0.000 0.508 272 E N -0.459 119.744 120.200 0.004 0.000 2.058 272 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 272 E C 1.326 177.928 176.600 0.003 0.000 0.997 272 E CA 1.862 58.264 56.400 0.003 0.000 0.801 272 E CB -0.390 29.312 29.700 0.002 0.000 0.746 272 E HN 0.734 nan 8.360 nan 0.000 0.450 273 Q N 0.552 120.354 119.800 0.003 0.000 2.506 273 Q HA 0.321 4.661 4.340 -0.000 0.000 0.242 273 Q C -2.681 173.321 176.000 0.003 0.000 1.060 273 Q CA -2.392 53.412 55.803 0.002 0.000 0.826 273 Q CB 1.374 30.113 28.738 0.001 0.000 1.169 273 Q HN 0.090 nan 8.270 nan 0.000 0.521 274 P HA -0.091 nan 4.420 nan 0.000 0.259 274 P C -1.100 176.202 177.300 0.003 0.000 1.163 274 P CA 0.613 63.715 63.100 0.004 0.000 0.760 274 P CB 0.382 32.084 31.700 0.003 0.000 0.762 275 N N 3.039 121.742 118.700 0.005 0.000 2.542 275 N HA 0.224 4.964 4.740 -0.000 0.000 0.288 275 N C -0.744 174.770 175.510 0.008 0.000 1.115 275 N CA -0.567 52.487 53.050 0.005 0.000 0.924 275 N CB 0.823 39.313 38.487 0.005 0.000 1.526 275 N HN 0.262 nan 8.380 nan 0.000 0.515 276 I N 0.188 120.762 120.570 0.007 0.000 3.283 276 I HA 0.431 4.601 4.170 -0.000 0.000 0.342 276 I C 1.006 177.129 176.117 0.010 0.000 1.510 276 I CA -0.528 60.778 61.300 0.010 0.000 1.006 276 I CB 0.626 38.632 38.000 0.010 0.000 1.596 276 I HN 0.205 nan 8.210 nan 0.000 0.509 277 E N 1.769 121.973 120.200 0.008 0.000 2.026 277 E HA -0.338 4.012 4.350 -0.000 0.000 0.206 277 E C 1.719 178.329 176.600 0.017 0.000 1.028 277 E CA 2.332 58.737 56.400 0.008 0.000 0.845 277 E CB -0.143 29.561 29.700 0.008 0.000 0.772 277 E HN 0.826 nan 8.360 nan 0.000 0.462 278 Q N 0.191 120.002 119.800 0.018 0.000 2.047 278 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 278 Q C 2.400 178.417 176.000 0.029 0.000 1.005 278 Q CA 2.157 57.974 55.803 0.023 0.000 0.866 278 Q CB -0.319 28.431 28.738 0.021 0.000 0.938 278 Q HN 0.188 nan 8.270 nan 0.000 0.414 279 L N 0.413 121.651 121.223 0.026 0.000 1.989 279 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 279 L C 2.293 179.187 176.870 0.039 0.000 1.071 279 L CA 2.461 57.317 54.840 0.028 0.000 0.749 279 L CB -1.144 40.928 42.059 0.022 0.000 0.890 279 L HN 0.341 nan 8.230 nan 0.000 0.431 280 A N -0.650 122.191 122.820 0.036 0.000 1.865 280 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 280 A C 1.982 179.615 177.584 0.083 0.000 1.191 280 A CA 2.093 54.158 52.037 0.046 0.000 0.623 280 A CB -1.025 17.985 19.000 0.017 0.000 0.826 280 A HN 0.583 nan 8.150 nan 0.000 0.444 281 D N 0.246 120.687 120.400 0.068 0.000 2.084 281 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 281 D C 1.684 178.058 176.300 0.124 0.000 0.990 281 D CA 1.517 55.578 54.000 0.102 0.000 0.826 281 D CB -0.590 40.249 40.800 0.064 0.000 0.971 281 D HN 0.404 nan 8.370 nan 0.000 0.453 282 N N 0.558 119.304 118.700 0.077 0.000 2.166 282 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 282 N C 1.942 177.486 175.510 0.056 0.000 1.019 282 N CA 1.292 54.376 53.050 0.057 0.000 0.856 282 N CB -0.752 37.757 38.487 0.037 0.000 0.993 282 N HN 0.271 nan 8.380 nan 0.000 0.426 283 G N 0.218 109.058 108.800 0.068 0.000 2.453 283 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.215 283 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.215 283 G C 1.514 176.467 174.900 0.087 0.000 1.201 283 G CA 0.871 46.009 45.100 0.063 0.000 0.784 283 G HN 0.366 nan 8.290 nan 0.000 0.545 284 Y N 1.370 121.677 120.300 0.011 0.000 2.114 284 Y HA -0.176 4.374 4.550 -0.000 0.000 0.282 284 Y C 2.944 178.857 175.900 0.021 0.000 1.165 284 Y CA 2.385 60.495 58.100 0.015 0.000 1.148 284 Y CB -0.318 38.149 38.460 0.013 0.000 0.972 284 Y HN 0.148 nan 8.280 nan 0.000 0.504 285 R N -0.425 120.066 120.500 -0.015 0.000 2.120 285 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 285 R C 2.410 178.649 176.300 -0.101 0.000 1.123 285 R CA 1.484 57.523 56.100 -0.102 0.000 0.975 285 R CB -0.316 30.001 30.300 0.027 0.000 0.866 285 R HN 0.322 nan 8.270 nan 0.000 0.446 286 S N 0.084 115.755 115.700 -0.047 0.000 2.368 286 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 286 S C 1.732 176.317 174.600 -0.026 0.000 1.030 286 S CA 1.344 59.528 58.200 -0.027 0.000 0.999 286 S CB -0.216 62.976 63.200 -0.013 0.000 0.844 286 S HN 0.254 nan 8.310 nan 0.000 0.459 287 R N 1.746 122.210 120.500 -0.060 0.000 2.075 287 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 287 R C 1.834 178.095 176.300 -0.065 0.000 1.126 287 R CA 1.311 57.393 56.100 -0.030 0.000 0.963 287 R CB -0.855 29.420 30.300 -0.042 0.000 0.858 287 R HN 0.270 nan 8.270 nan 0.000 0.435 288 I N 0.875 121.303 120.570 -0.237 0.000 2.208 288 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 288 I C 2.258 178.311 176.117 -0.107 0.000 1.097 288 I CA 1.432 62.596 61.300 -0.228 0.000 1.363 288 I CB -1.103 36.686 38.000 -0.351 0.000 1.051 288 I HN 0.236 nan 8.210 nan 0.000 0.413 289 R N -0.513 119.946 120.500 -0.068 0.000 2.073 289 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 289 R C 2.420 178.724 176.300 0.008 0.000 1.134 289 R CA 1.657 57.742 56.100 -0.024 0.000 0.952 289 R CB -0.641 29.657 30.300 -0.002 0.000 0.850 289 R HN 0.324 nan 8.270 nan 0.000 0.433 290 Y N 2.171 122.431 120.300 -0.066 0.000 2.097 290 Y HA -0.256 4.293 4.550 -0.000 0.000 0.282 290 Y C 1.874 177.746 175.900 -0.045 0.000 1.152 290 Y CA 1.735 59.805 58.100 -0.050 0.000 1.136 290 Y CB -0.310 38.121 38.460 -0.049 0.000 0.975 290 Y HN 0.084 nan 8.280 nan 0.000 0.498 291 E N 0.713 120.789 120.200 -0.205 0.000 2.026 291 E HA -0.189 4.161 4.350 -0.000 0.000 0.206 291 E C 1.274 177.721 176.600 -0.255 0.000 1.028 291 E CA 0.951 57.193 56.400 -0.263 0.000 0.845 291 E CB -0.533 29.105 29.700 -0.104 0.000 0.772 291 E HN 0.484 nan 8.360 nan 0.000 0.462 311 R N 3.464 123.952 120.500 -0.020 0.000 2.590 311 R HA 0.475 4.815 4.340 -0.000 0.000 0.274 311 R C -2.416 173.878 176.300 -0.010 0.000 1.061 311 R CA -1.092 55.001 56.100 -0.012 0.000 1.081 311 R CB -0.134 30.167 30.300 0.002 0.000 0.984 311 R HN 0.381 nan 8.270 nan 0.000 0.448 312 P HA 0.066 nan 4.420 nan 0.000 0.272 312 P C -0.761 176.527 177.300 -0.019 0.000 1.240 312 P CA -0.268 62.818 63.100 -0.023 0.000 0.791 312 P CB 0.840 32.514 31.700 -0.045 0.000 0.978 313 V N 1.513 121.419 119.914 -0.014 0.000 2.914 313 V HA 0.594 4.714 4.120 -0.000 0.000 0.314 313 V C -1.268 174.818 176.094 -0.014 0.000 1.084 313 V CA -0.900 61.401 62.300 0.001 0.000 0.963 313 V CB 1.858 33.700 31.823 0.031 0.000 1.025 313 V HN 0.291 nan 8.190 nan 0.000 0.432 314 L N 5.045 126.263 121.223 -0.008 0.000 2.470 314 L HA 0.740 5.080 4.340 -0.000 0.000 0.268 314 L C 0.318 177.164 176.870 -0.039 0.000 0.964 314 L CA -0.144 54.678 54.840 -0.030 0.000 0.839 314 L CB 1.736 43.770 42.059 -0.040 0.000 1.276 314 L HN 0.838 nan 8.230 nan 0.000 0.403 315 R N 3.413 123.824 120.500 -0.148 0.000 2.438 315 R HA 0.828 5.168 4.340 -0.000 0.000 0.287 315 R C -0.952 175.162 176.300 -0.310 0.000 1.077 315 R CA 0.025 55.914 56.100 -0.351 0.000 1.034 315 R CB 0.172 29.819 30.300 -1.087 0.000 0.993 315 R HN 0.636 nan 8.270 nan 0.000 0.459 316 L N 2.776 123.919 121.223 -0.135 0.000 2.464 316 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 316 L C -0.816 176.102 176.870 0.080 0.000 0.965 316 L CA -0.966 53.825 54.840 -0.083 0.000 0.833 316 L CB 2.542 44.681 42.059 0.132 0.000 1.296 316 L HN 1.001 nan 8.230 nan 0.000 0.405 317 H N 2.246 121.290 119.070 -0.044 0.000 2.718 317 H HA 0.324 4.880 4.556 -0.000 0.000 0.295 317 H C -2.498 172.621 175.328 -0.348 0.000 1.051 317 H CA -2.291 53.693 56.048 -0.106 0.000 1.260 317 H CB 0.776 30.508 29.762 -0.050 0.000 1.403 317 H HN 0.272 nan 8.280 nan 0.000 0.488 318 P HA 0.027 nan 4.420 nan 0.000 0.267 318 P C 1.122 177.917 177.300 -0.841 0.000 1.209 318 P CA 1.014 63.270 63.100 -1.407 0.000 0.763 318 P CB 1.120 32.157 31.700 -1.105 0.000 0.816 319 G N 2.071 110.315 108.800 -0.926 0.000 2.612 319 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.200 319 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.200 319 G C 0.205 175.071 174.900 -0.056 0.000 1.053 319 G CA 0.054 44.992 45.100 -0.271 0.000 0.707 319 G HN 0.723 nan 8.290 nan 0.000 0.497 320 T N 2.047 116.572 114.554 -0.048 0.000 2.928 320 T HA 0.502 4.852 4.350 -0.000 0.000 0.305 320 T C -2.218 172.581 174.700 0.165 0.000 1.035 320 T CA -0.716 61.427 62.100 0.072 0.000 1.145 320 T CB 1.119 70.039 68.868 0.087 0.000 0.963 320 T HN 0.232 nan 8.240 nan 0.000 0.545 321 P HA 0.013 nan 4.420 nan 0.000 0.261 321 P C 0.290 177.639 177.300 0.083 0.000 1.158 321 P CA 0.537 63.691 63.100 0.090 0.000 0.758 321 P CB -0.041 31.685 31.700 0.044 0.000 0.763 322 N N 0.398 119.119 118.700 0.036 0.000 2.725 322 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 322 N C 0.744 176.238 175.510 -0.026 0.000 1.103 322 N CA 0.953 53.979 53.050 -0.040 0.000 0.707 322 N CB -1.616 36.851 38.487 -0.033 0.000 1.043 322 N HN 0.692 nan 8.380 nan 0.000 0.553 323 W N 1.028 122.265 121.300 -0.105 0.000 2.467 323 W HA -0.029 4.631 4.660 -0.000 0.000 0.275 323 W C 1.471 177.905 176.519 -0.141 0.000 1.239 323 W CA 1.284 58.547 57.345 -0.136 0.000 1.266 323 W CB -0.480 28.893 29.460 -0.145 0.000 1.112 323 W HN 0.306 nan 8.180 nan 0.000 0.576 324 E N 2.156 121.733 120.200 -1.039 0.000 2.204 324 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 324 E C 1.745 178.193 176.600 -0.253 0.000 0.989 324 E CA 1.544 57.389 56.400 -0.925 0.000 0.824 324 E CB -0.851 28.309 29.700 -0.899 0.000 0.756 324 E HN 0.148 nan 8.360 nan 0.000 0.477 325 K N 0.520 120.842 120.400 -0.130 0.000 2.097 325 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 325 K C 2.271 178.854 176.600 -0.028 0.000 1.049 325 K CA 1.510 57.802 56.287 0.009 0.000 0.933 325 K CB -0.392 32.099 32.500 -0.015 0.000 0.717 325 K HN 0.362 nan 8.250 nan 0.000 0.442 326 Q N -0.121 119.642 119.800 -0.062 0.000 2.364 326 Q HA 0.103 4.443 4.340 -0.000 0.000 0.207 326 Q C 2.115 178.081 176.000 -0.057 0.000 0.970 326 Q CA 0.890 56.691 55.803 -0.003 0.000 0.888 326 Q CB -0.221 28.520 28.738 0.004 0.000 0.951 326 Q HN 0.435 nan 8.270 nan 0.000 0.469 327 L N -0.182 120.897 121.223 -0.240 0.000 2.072 327 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 327 L C 2.150 178.843 176.870 -0.296 0.000 1.079 327 L CA 0.501 55.053 54.840 -0.481 0.000 0.752 327 L CB -0.338 40.982 42.059 -1.231 0.000 0.906 327 L HN 0.181 nan 8.230 nan 0.000 0.436 328 I N -0.416 120.077 120.570 -0.129 0.000 2.286 328 I HA -0.343 3.827 4.170 -0.000 0.000 0.248 328 I C 2.447 178.606 176.117 0.070 0.000 1.115 328 I CA 1.636 62.942 61.300 0.010 0.000 1.392 328 I CB -1.273 36.679 38.000 -0.080 0.000 1.065 328 I HN 0.437 nan 8.210 nan 0.000 0.418 329 H N 0.904 119.942 119.070 -0.052 0.000 2.321 329 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 329 H C 2.227 177.546 175.328 -0.015 0.000 1.087 329 H CA 1.440 57.469 56.048 -0.031 0.000 1.319 329 H CB 0.499 30.238 29.762 -0.037 0.000 1.379 329 H HN 0.279 nan 8.280 nan 0.000 0.501 330 A N 0.869 123.662 122.820 -0.045 0.000 1.940 330 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 330 A C 2.284 179.864 177.584 -0.006 0.000 1.176 330 A CA 1.782 53.772 52.037 -0.078 0.000 0.631 330 A CB -0.595 18.386 19.000 -0.032 0.000 0.814 330 A HN 0.681 nan 8.150 nan 0.000 0.446 331 E N -0.781 119.451 120.200 0.055 0.000 2.051 331 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 331 E C 1.964 178.598 176.600 0.057 0.000 0.991 331 E CA 1.673 58.136 56.400 0.104 0.000 0.799 331 E CB -0.144 29.666 29.700 0.182 0.000 0.748 331 E HN 0.556 nan 8.360 nan 0.000 0.449 332 T N 1.244 115.825 114.554 0.046 0.000 2.746 332 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 332 T C 1.827 176.537 174.700 0.016 0.000 1.039 332 T CA 0.964 63.086 62.100 0.038 0.000 1.142 332 T CB -0.085 68.822 68.868 0.065 0.000 0.866 332 T HN 0.151 nan 8.240 nan 0.000 0.444 333 L N 0.206 121.416 121.223 -0.021 0.000 2.341 333 L HA 0.216 4.556 4.340 -0.000 0.000 0.214 333 L C 1.923 178.778 176.870 -0.026 0.000 1.115 333 L CA 0.471 55.280 54.840 -0.052 0.000 0.820 333 L CB -0.504 41.457 42.059 -0.163 0.000 0.944 333 L HN 0.481 nan 8.230 nan 0.000 0.452 334 G N 0.515 109.314 108.800 -0.003 0.000 2.198 334 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 334 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 334 G C 0.312 175.218 174.900 0.011 0.000 1.025 334 G CA 0.188 45.301 45.100 0.021 0.000 0.769 334 G HN 0.516 nan 8.290 nan 0.000 0.507 335 A N -0.216 122.594 122.820 -0.016 0.000 2.322 335 A HA 0.794 5.114 4.320 -0.000 0.000 0.269 335 A C 0.879 178.469 177.584 0.010 0.000 1.094 335 A CA 0.223 52.245 52.037 -0.025 0.000 0.807 335 A CB 0.361 19.312 19.000 -0.082 0.000 1.047 335 A HN 1.237 nan 8.150 nan 0.000 0.487 336 R N 1.257 121.767 120.500 0.017 0.000 2.459 336 R HA 0.657 4.997 4.340 -0.000 0.000 0.281 336 R C -0.385 175.937 176.300 0.037 0.000 1.050 336 R CA -0.428 55.694 56.100 0.037 0.000 1.055 336 R CB 0.477 30.801 30.300 0.039 0.000 1.045 336 R HN 0.725 nan 8.270 nan 0.000 0.495 337 I N -1.824 118.777 120.570 0.053 0.000 2.750 337 I HA 0.558 4.728 4.170 -0.000 0.000 0.308 337 I C -0.839 175.321 176.117 0.071 0.000 1.016 337 I CA -1.187 60.155 61.300 0.070 0.000 1.098 337 I CB 2.203 40.274 38.000 0.119 0.000 1.279 337 I HN 0.679 nan 8.210 nan 0.000 0.454 338 E N 2.991 123.256 120.200 0.108 0.000 2.317 338 E HA 0.520 4.870 4.350 -0.000 0.000 0.270 338 E C -1.295 175.431 176.600 0.211 0.000 0.885 338 E CA -1.080 55.403 56.400 0.138 0.000 0.760 338 E CB 3.099 32.909 29.700 0.183 0.000 1.227 338 E HN 0.627 nan 8.360 nan 0.000 0.434 339 V N 0.035 120.069 119.914 0.201 0.000 2.370 339 V HA 0.507 4.627 4.120 -0.000 0.000 0.283 339 V C -0.384 175.925 176.094 0.358 0.000 1.023 339 V CA -0.695 61.759 62.300 0.256 0.000 0.857 339 V CB -0.033 31.883 31.823 0.155 0.000 0.985 339 V HN 0.440 nan 8.190 nan 0.000 0.443 340 F N 0.000 120.022 119.950 0.121 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 58.014 58.000 0.023 0.000 1.383 340 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574