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 2bfo_1_B DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPVX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRNXXXX XXXXXXXREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDDMPP AVWEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.915 176.094 -0.298 0.000 1.182 6 V CA 0.000 62.152 62.300 -0.246 0.000 1.235 6 V CB 0.000 31.697 31.823 -0.210 0.000 1.184 7 P HA 0.477 nan 4.420 nan 0.000 0.274 7 P C -0.696 176.455 177.300 -0.248 0.000 1.231 7 P CA -0.087 62.798 63.100 -0.358 0.000 0.790 7 P CB 1.921 33.260 31.700 -0.601 0.000 0.951 8 V N 1.194 121.057 119.914 -0.084 0.000 2.581 8 V HA 0.671 4.791 4.120 -0.000 0.000 0.303 8 V C 0.178 176.364 176.094 0.153 0.000 1.041 8 V CA -0.635 61.621 62.300 -0.074 0.000 0.907 8 V CB 1.469 33.236 31.823 -0.092 0.000 0.994 8 V HN 0.862 nan 8.190 nan 0.000 0.442 9 A N 4.358 127.244 122.820 0.110 0.000 2.359 9 A HA 0.797 5.117 4.320 -0.000 0.000 0.303 9 A C -1.278 176.373 177.584 0.111 0.000 1.066 9 A CA -0.515 51.572 52.037 0.084 0.000 0.730 9 A CB 1.365 20.294 19.000 -0.118 0.000 1.211 9 A HN 0.841 nan 8.150 nan 0.000 0.439 10 L N 3.648 124.962 121.223 0.151 0.000 2.264 10 L HA 0.705 5.045 4.340 -0.000 0.000 0.289 10 L C -1.060 175.880 176.870 0.116 0.000 1.044 10 L CA -0.099 54.843 54.840 0.169 0.000 0.807 10 L CB 1.336 43.519 42.059 0.205 0.000 1.192 10 L HN 0.375 nan 8.230 nan 0.000 0.425 11 V N 4.264 124.255 119.914 0.128 0.000 2.407 11 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 11 V C 0.345 176.538 176.094 0.165 0.000 1.018 11 V CA -0.372 61.992 62.300 0.107 0.000 0.842 11 V CB 1.558 33.432 31.823 0.085 0.000 0.996 11 V HN 0.906 nan 8.190 nan 0.000 0.426 12 T N 0.938 115.574 114.554 0.135 0.000 2.899 12 T HA 0.505 4.855 4.350 -0.000 0.000 0.295 12 T C 1.082 175.959 174.700 0.295 0.000 1.033 12 T CA 0.361 62.589 62.100 0.214 0.000 1.084 12 T CB 1.312 70.166 68.868 -0.024 0.000 0.979 12 T HN 1.900 nan 8.240 nan 0.000 0.532 13 G N 1.039 110.142 108.800 0.504 0.000 2.366 13 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.299 13 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.299 13 G C 0.802 175.812 174.900 0.184 0.000 1.020 13 G CA 0.099 45.368 45.100 0.282 0.000 1.026 13 G HN 1.505 nan 8.290 nan 0.000 0.512 14 A N -0.719 122.211 122.820 0.184 0.000 2.169 14 A HA 0.585 4.905 4.320 -0.000 0.000 0.212 14 A C 2.624 180.260 177.584 0.088 0.000 1.153 14 A CA 1.516 53.630 52.037 0.127 0.000 0.756 14 A CB -0.309 18.773 19.000 0.137 0.000 0.813 14 A HN 1.806 nan 8.150 nan 0.000 0.471 15 A N 0.503 123.376 122.820 0.087 0.000 1.908 15 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 15 A C 1.319 178.918 177.584 0.025 0.000 1.181 15 A CA 1.718 53.777 52.037 0.036 0.000 0.627 15 A CB -0.210 18.807 19.000 0.028 0.000 0.818 15 A HN 0.675 nan 8.150 nan 0.000 0.445 16 K N -3.927 116.498 120.400 0.042 0.000 2.367 16 K HA 0.644 4.964 4.320 -0.000 0.000 0.272 16 K C 0.095 176.717 176.600 0.037 0.000 1.046 16 K CA -0.846 55.459 56.287 0.031 0.000 0.895 16 K CB 1.330 33.846 32.500 0.026 0.000 1.512 16 K HN 0.115 nan 8.250 nan 0.000 0.433 17 R N -0.729 119.789 120.500 0.029 0.000 3.835 17 R HA -0.287 4.053 4.340 -0.000 0.000 0.455 17 R C 1.666 177.984 176.300 0.030 0.000 0.241 17 R CA 1.688 57.806 56.100 0.029 0.000 1.439 17 R CB -1.909 28.410 30.300 0.032 0.000 0.987 17 R HN 0.617 nan 8.270 nan 0.000 0.570 18 L N 0.074 121.315 121.223 0.030 0.000 2.017 18 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 18 L C 2.601 179.492 176.870 0.035 0.000 1.073 18 L CA 1.886 56.743 54.840 0.029 0.000 0.745 18 L CB -0.959 41.114 42.059 0.024 0.000 0.894 18 L HN 0.864 nan 8.230 nan 0.000 0.432 19 G N -0.168 108.661 108.800 0.047 0.000 2.469 19 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.219 19 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.219 19 G C 1.800 176.730 174.900 0.051 0.000 1.150 19 G CA 0.756 45.891 45.100 0.059 0.000 0.763 19 G HN 0.243 nan 8.290 nan 0.000 0.561 20 R N 0.256 120.782 120.500 0.043 0.000 2.066 20 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 20 R C 2.715 179.030 176.300 0.026 0.000 1.131 20 R CA 1.691 57.810 56.100 0.032 0.000 0.955 20 R CB -0.708 29.605 30.300 0.022 0.000 0.851 20 R HN 0.351 nan 8.270 nan 0.000 0.432 21 S N 0.488 116.203 115.700 0.025 0.000 2.383 21 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 21 S C 1.988 176.603 174.600 0.025 0.000 1.030 21 S CA 1.271 59.485 58.200 0.023 0.000 1.002 21 S CB -0.164 63.049 63.200 0.023 0.000 0.829 21 S HN 0.348 nan 8.310 nan 0.000 0.467 22 I N 1.196 121.780 120.570 0.024 0.000 2.252 22 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 22 I C 2.733 178.857 176.117 0.011 0.000 1.102 22 I CA 1.060 62.367 61.300 0.013 0.000 1.385 22 I CB -0.518 37.487 38.000 0.009 0.000 1.064 22 I HN 0.339 nan 8.210 nan 0.000 0.414 23 A N 0.644 123.482 122.820 0.029 0.000 1.902 23 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 23 A C 2.189 179.816 177.584 0.072 0.000 1.181 23 A CA 1.752 53.818 52.037 0.047 0.000 0.623 23 A CB -0.603 18.433 19.000 0.060 0.000 0.818 23 A HN 0.453 nan 8.150 nan 0.000 0.443 24 E N -0.618 119.612 120.200 0.050 0.000 2.051 24 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 24 E C 2.182 178.839 176.600 0.094 0.000 0.991 24 E CA 0.820 57.254 56.400 0.057 0.000 0.799 24 E CB -0.449 29.265 29.700 0.024 0.000 0.748 24 E HN 0.597 nan 8.360 nan 0.000 0.449 25 G N 1.511 110.348 108.800 0.062 0.000 2.459 25 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 25 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 25 G C 1.597 176.539 174.900 0.069 0.000 1.183 25 G CA 0.676 45.811 45.100 0.059 0.000 0.776 25 G HN 0.082 nan 8.290 nan 0.000 0.552 26 L N -0.540 120.700 121.223 0.028 0.000 2.093 26 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 26 L C 2.675 179.646 176.870 0.168 0.000 1.085 26 L CA 1.143 55.974 54.840 -0.015 0.000 0.755 26 L CB -0.495 41.420 42.059 -0.240 0.000 0.904 26 L HN 0.316 nan 8.230 nan 0.000 0.435 27 H N 0.452 119.563 119.070 0.068 0.000 2.389 27 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 27 H C 2.052 177.422 175.328 0.069 0.000 1.081 27 H CA 1.470 57.563 56.048 0.074 0.000 1.345 27 H CB 0.393 30.182 29.762 0.046 0.000 1.393 27 H HN 0.316 nan 8.280 nan 0.000 0.520 28 A N 0.781 123.717 122.820 0.192 0.000 2.121 28 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 28 A C 1.957 179.582 177.584 0.069 0.000 1.154 28 A CA 1.022 53.136 52.037 0.129 0.000 0.679 28 A CB -0.036 19.032 19.000 0.112 0.000 0.795 28 A HN 0.351 nan 8.150 nan 0.000 0.458 29 E N -1.428 118.830 120.200 0.097 0.000 2.479 29 E HA 0.210 4.560 4.350 -0.000 0.000 0.193 29 E C 1.191 177.790 176.600 -0.002 0.000 1.049 29 E CA 0.688 57.145 56.400 0.095 0.000 0.870 29 E CB 0.219 30.045 29.700 0.210 0.000 0.944 29 E HN 0.745 nan 8.360 nan 0.000 0.492 30 G N 0.711 109.469 108.800 -0.069 0.000 2.184 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.206 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.206 30 G C -0.092 174.638 174.900 -0.283 0.000 0.995 30 G CA -0.403 44.573 45.100 -0.207 0.000 0.651 30 G HN 0.199 nan 8.290 nan 0.000 0.511 31 Y N 1.540 121.702 120.300 -0.229 0.000 2.497 31 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 31 Y C 1.107 176.808 175.900 -0.333 0.000 1.199 31 Y CA 0.602 58.560 58.100 -0.238 0.000 1.425 31 Y CB 0.918 39.292 38.460 -0.144 0.000 1.291 31 Y HN 0.454 nan 8.280 nan 0.000 0.562 32 A N 3.207 125.837 122.820 -0.316 0.000 2.363 32 A HA 0.613 4.933 4.320 -0.000 0.000 0.270 32 A C -0.945 176.373 177.584 -0.442 0.000 1.121 32 A CA -0.538 51.151 52.037 -0.579 0.000 0.800 32 A CB 0.296 18.493 19.000 -1.339 0.000 1.052 32 A HN 0.524 nan 8.150 nan 0.000 0.493 33 V N 2.138 121.950 119.914 -0.170 0.000 2.483 33 V HA 0.271 4.391 4.120 -0.000 0.000 0.297 33 V C -0.259 176.013 176.094 0.297 0.000 1.027 33 V CA -0.690 61.658 62.300 0.080 0.000 0.855 33 V CB 1.316 33.230 31.823 0.152 0.000 0.995 33 V HN 1.024 nan 8.190 nan 0.000 0.424 34 C N 7.683 127.187 119.300 0.341 0.000 2.256 34 C HA 0.579 5.039 4.460 -0.000 0.000 0.333 34 C C 0.144 175.286 174.990 0.254 0.000 1.183 34 C CA -0.619 58.624 59.018 0.375 0.000 1.692 34 C CB -1.450 26.528 27.740 0.395 0.000 2.274 34 C HN 0.793 nan 8.230 nan 0.000 0.509 35 L N 8.036 129.397 121.223 0.230 0.000 2.261 35 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 35 L C 0.846 177.874 176.870 0.263 0.000 1.059 35 L CA -0.014 54.951 54.840 0.209 0.000 0.816 35 L CB 0.022 42.175 42.059 0.156 0.000 1.191 35 L HN 0.716 nan 8.230 nan 0.000 0.431 36 H N 4.768 123.947 119.070 0.181 0.000 2.481 36 H HA 0.393 4.949 4.556 -0.000 0.000 0.339 36 H C -1.433 174.044 175.328 0.249 0.000 1.131 36 H CA -0.364 55.786 56.048 0.169 0.000 1.301 36 H CB 1.554 31.373 29.762 0.096 0.000 1.476 36 H HN 0.573 nan 8.280 nan 0.000 0.529 37 Y N 1.693 121.480 120.300 -0.855 0.000 2.597 37 Y HA 0.257 4.807 4.550 -0.000 0.000 0.340 37 Y C 0.052 175.631 175.900 -0.537 0.000 1.097 37 Y CA -0.944 56.817 58.100 -0.565 0.000 1.037 37 Y CB 0.996 39.342 38.460 -0.189 0.000 1.305 37 Y HN 0.732 nan 8.280 nan 0.000 0.463 38 H N 1.118 120.047 119.070 -0.235 0.000 2.334 38 H HA 0.408 4.964 4.556 -0.000 0.000 0.307 38 H C 0.887 176.250 175.328 0.058 0.000 1.092 38 H CA 0.275 56.250 56.048 -0.122 0.000 1.567 38 H CB 0.654 30.442 29.762 0.044 0.000 1.505 38 H HN 0.782 nan 8.280 nan 0.000 0.637 39 R N 0.144 120.653 120.500 0.014 0.000 2.282 39 R HA 0.193 4.532 4.340 -0.000 0.000 0.195 39 R C 0.397 176.745 176.300 0.080 0.000 0.909 39 R CA 0.108 56.181 56.100 -0.045 0.000 1.039 39 R CB 0.753 30.973 30.300 -0.133 0.000 1.015 39 R HN 0.019 nan 8.270 nan 0.000 0.513 40 S N 1.435 117.217 115.700 0.137 0.000 3.812 40 S HA 0.211 4.681 4.470 -0.000 0.000 0.195 40 S C 0.953 175.434 174.600 -0.198 0.000 1.460 40 S CA -0.279 57.927 58.200 0.010 0.000 1.052 40 S CB 0.940 64.152 63.200 0.019 0.000 1.385 40 S HN 0.323 nan 8.310 nan 0.000 0.490 41 A N 2.219 124.896 122.820 -0.239 0.000 1.877 41 A HA 0.020 4.339 4.320 -0.000 0.000 0.216 41 A C 2.323 179.667 177.584 -0.400 0.000 1.186 41 A CA 1.603 53.283 52.037 -0.595 0.000 0.620 41 A CB -0.923 17.962 19.000 -0.191 0.000 0.822 41 A HN 0.687 nan 8.150 nan 0.000 0.443 42 A N -0.098 122.601 122.820 -0.202 0.000 1.865 42 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 42 A C 1.888 179.389 177.584 -0.138 0.000 1.191 42 A CA 2.027 53.981 52.037 -0.138 0.000 0.623 42 A CB -0.618 18.333 19.000 -0.083 0.000 0.826 42 A HN 0.512 nan 8.150 nan 0.000 0.444 43 E N 0.044 120.167 120.200 -0.127 0.000 2.110 43 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 43 E C 2.199 178.726 176.600 -0.122 0.000 0.988 43 E CA 1.267 57.609 56.400 -0.097 0.000 0.804 43 E CB -0.420 29.243 29.700 -0.060 0.000 0.745 43 E HN 0.598 nan 8.360 nan 0.000 0.458 44 A N 1.385 124.076 122.820 -0.215 0.000 1.855 44 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 44 A C 1.865 179.340 177.584 -0.182 0.000 1.191 44 A CA 1.633 53.530 52.037 -0.233 0.000 0.613 44 A CB -0.553 18.132 19.000 -0.526 0.000 0.829 44 A HN 0.157 nan 8.150 nan 0.000 0.442 45 N N 0.597 119.162 118.700 -0.225 0.000 2.166 45 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 45 N C 1.839 177.299 175.510 -0.082 0.000 1.019 45 N CA 1.514 54.484 53.050 -0.133 0.000 0.856 45 N CB -0.608 37.799 38.487 -0.132 0.000 0.993 45 N HN 0.487 nan 8.380 nan 0.000 0.426 46 A N 1.066 123.836 122.820 -0.084 0.000 1.902 46 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 46 A C 2.247 179.801 177.584 -0.050 0.000 1.181 46 A CA 1.004 53.006 52.037 -0.058 0.000 0.623 46 A CB -0.630 18.336 19.000 -0.056 0.000 0.818 46 A HN 0.248 nan 8.150 nan 0.000 0.443 47 L N -0.548 120.642 121.223 -0.054 0.000 2.044 47 L HA -0.045 4.294 4.340 -0.000 0.000 0.205 47 L C 2.527 179.371 176.870 -0.044 0.000 1.075 47 L CA 2.511 57.323 54.840 -0.046 0.000 0.747 47 L CB -0.850 41.188 42.059 -0.035 0.000 0.903 47 L HN 0.308 nan 8.230 nan 0.000 0.435 48 S N -0.553 115.131 115.700 -0.026 0.000 2.359 48 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 48 S C 2.180 176.779 174.600 -0.002 0.000 1.039 48 S CA 1.522 59.723 58.200 0.002 0.000 1.042 48 S CB -0.615 62.591 63.200 0.010 0.000 0.915 48 S HN 0.700 nan 8.310 nan 0.000 0.439 49 A N 0.328 123.140 122.820 -0.014 0.000 1.892 49 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 49 A C 2.392 179.966 177.584 -0.016 0.000 1.188 49 A CA 2.474 54.506 52.037 -0.009 0.000 0.631 49 A CB -1.647 17.343 19.000 -0.015 0.000 0.822 49 A HN 0.593 nan 8.150 nan 0.000 0.447 50 T N 0.440 114.972 114.554 -0.037 0.000 2.684 50 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 50 T C 1.824 176.475 174.700 -0.082 0.000 1.036 50 T CA 1.584 63.653 62.100 -0.052 0.000 1.148 50 T CB -0.396 68.434 68.868 -0.063 0.000 0.863 50 T HN 0.387 nan 8.240 nan 0.000 0.436 51 L N 0.972 122.113 121.223 -0.137 0.000 2.027 51 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 51 L C 2.640 179.493 176.870 -0.028 0.000 1.074 51 L CA 0.987 55.650 54.840 -0.294 0.000 0.745 51 L CB -0.634 41.185 42.059 -0.401 0.000 0.898 51 L HN 0.209 nan 8.230 nan 0.000 0.433 52 N N 0.442 119.172 118.700 0.051 0.000 2.223 52 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 52 N C 1.846 177.406 175.510 0.083 0.000 1.016 52 N CA 1.519 54.636 53.050 0.111 0.000 0.863 52 N CB -0.135 38.412 38.487 0.101 0.000 0.983 52 N HN 0.327 nan 8.380 nan 0.000 0.429 53 A N 1.468 124.314 122.820 0.044 0.000 1.930 53 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 53 A C 2.231 179.845 177.584 0.050 0.000 1.175 53 A CA 0.935 52.995 52.037 0.038 0.000 0.627 53 A CB -0.285 18.725 19.000 0.016 0.000 0.815 53 A HN 0.216 nan 8.150 nan 0.000 0.443 54 R N -1.638 118.896 120.500 0.056 0.000 2.148 54 R HA 0.063 4.403 4.340 -0.000 0.000 0.223 54 R C 0.613 176.992 176.300 0.133 0.000 1.088 54 R CA 0.993 57.147 56.100 0.090 0.000 0.985 54 R CB 0.025 30.386 30.300 0.101 0.000 0.880 54 R HN 0.400 nan 8.270 nan 0.000 0.451 55 R N 0.313 120.910 120.500 0.161 0.000 2.745 55 R HA 0.205 4.544 4.340 -0.000 0.000 0.290 55 R C -2.929 173.462 176.300 0.152 0.000 1.260 55 R CA -1.607 54.580 56.100 0.144 0.000 1.045 55 R CB 1.559 31.944 30.300 0.141 0.000 1.257 55 R HN -0.176 nan 8.270 nan 0.000 0.400 56 P HA -0.018 nan 4.420 nan 0.000 0.264 56 P C -0.550 176.856 177.300 0.178 0.000 1.183 56 P CA 0.558 63.734 63.100 0.127 0.000 0.763 56 P CB 0.453 32.209 31.700 0.092 0.000 0.807 57 N N 1.557 120.391 118.700 0.224 0.000 2.727 57 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 57 N C 0.066 175.882 175.510 0.509 0.000 1.048 57 N CA 1.176 54.442 53.050 0.359 0.000 0.714 57 N CB -1.460 37.228 38.487 0.334 0.000 0.959 57 N HN 0.324 nan 8.380 nan 0.000 0.544 58 S N -2.193 113.743 115.700 0.393 0.000 2.578 58 S HA 0.683 5.152 4.470 -0.000 0.000 0.231 58 S C 0.309 175.147 174.600 0.398 0.000 0.994 58 S CA 0.174 58.555 58.200 0.302 0.000 0.956 58 S CB 0.802 64.149 63.200 0.244 0.000 0.870 58 S HN 0.808 nan 8.310 nan 0.000 0.494 59 A N 1.406 124.544 122.820 0.531 0.000 2.566 59 A HA 0.769 5.089 4.320 -0.000 0.000 0.297 59 A C -0.791 176.984 177.584 0.318 0.000 1.059 59 A CA -0.977 51.322 52.037 0.437 0.000 0.691 59 A CB 0.967 20.107 19.000 0.234 0.000 1.282 59 A HN 0.866 nan 8.150 nan 0.000 0.401 60 I N -1.140 119.590 120.570 0.266 0.000 3.264 60 I HA 0.965 5.135 4.170 -0.000 0.000 0.315 60 I C -0.363 175.803 176.117 0.083 0.000 1.154 60 I CA -0.730 60.570 61.300 -0.000 0.000 0.962 60 I CB 2.413 40.192 38.000 -0.369 0.000 1.265 60 I HN 0.759 nan 8.210 nan 0.000 0.463 61 T N 0.339 114.928 114.554 0.058 0.000 2.900 61 T HA 0.817 5.167 4.350 -0.000 0.000 0.295 61 T C -0.933 173.872 174.700 0.174 0.000 1.044 61 T CA -0.631 61.569 62.100 0.167 0.000 0.995 61 T CB 1.832 70.815 68.868 0.193 0.000 1.072 61 T HN 0.645 nan 8.240 nan 0.000 0.473 62 V N 2.308 122.342 119.914 0.201 0.000 2.686 62 V HA 0.546 4.666 4.120 -0.000 0.000 0.306 62 V C -0.566 175.431 176.094 -0.162 0.000 1.065 62 V CA -0.938 61.409 62.300 0.078 0.000 0.894 62 V CB 1.771 33.649 31.823 0.092 0.000 1.004 62 V HN 1.002 nan 8.190 nan 0.000 0.424 63 Q N 2.485 122.062 119.800 -0.371 0.000 2.235 63 Q HA 0.817 5.157 4.340 -0.000 0.000 0.250 63 Q C -0.635 175.218 176.000 -0.246 0.000 0.909 63 Q CA -0.200 55.120 55.803 -0.806 0.000 0.910 63 Q CB 1.901 30.243 28.738 -0.660 0.000 1.223 63 Q HN 1.111 nan 8.270 nan 0.000 0.432 64 A N 3.373 126.121 122.820 -0.120 0.000 2.565 64 A HA 0.272 4.592 4.320 -0.000 0.000 0.298 64 A C -1.623 176.063 177.584 0.169 0.000 1.062 64 A CA -0.767 51.343 52.037 0.120 0.000 0.723 64 A CB 1.209 20.316 19.000 0.179 0.000 1.282 64 A HN 0.671 nan 8.150 nan 0.000 0.400 65 D N 2.191 122.614 120.400 0.037 0.000 2.316 65 D HA 0.418 5.058 4.640 -0.000 0.000 0.245 65 D C 0.496 176.732 176.300 -0.106 0.000 1.171 65 D CA -0.108 53.737 54.000 -0.259 0.000 0.856 65 D CB 0.721 41.466 40.800 -0.092 0.000 1.090 65 D HN 0.397 nan 8.370 nan 0.000 0.476 66 L N 2.443 123.592 121.223 -0.122 0.000 2.607 66 L HA 0.110 4.450 4.340 -0.000 0.000 0.228 66 L C 1.207 178.092 176.870 0.025 0.000 1.123 66 L CA -0.232 54.596 54.840 -0.019 0.000 0.890 66 L CB -0.117 41.925 42.059 -0.028 0.000 1.103 66 L HN 0.292 nan 8.230 nan 0.000 0.468 67 S N 0.914 116.611 115.700 -0.004 0.000 2.558 67 S HA -0.085 4.384 4.470 -0.000 0.000 0.288 67 S C 0.737 175.395 174.600 0.098 0.000 1.318 67 S CA -0.346 57.892 58.200 0.063 0.000 1.056 67 S CB 0.328 63.567 63.200 0.065 0.000 0.853 67 S HN 0.344 nan 8.310 nan 0.000 0.505 68 N N 3.137 121.915 118.700 0.131 0.000 3.127 68 N HA 0.159 4.899 4.740 -0.000 0.000 0.317 68 N C -0.641 174.936 175.510 0.113 0.000 1.242 68 N CA -0.093 53.044 53.050 0.146 0.000 1.203 68 N CB -0.706 37.876 38.487 0.158 0.000 1.462 68 N HN 0.488 nan 8.380 nan 0.000 0.546 69 V N -1.488 118.482 119.914 0.094 0.000 2.925 69 V HA 0.830 4.950 4.120 -0.000 0.000 0.311 69 V C 0.129 176.260 176.094 0.061 0.000 1.104 69 V CA -1.659 60.685 62.300 0.074 0.000 0.954 69 V CB 1.120 32.986 31.823 0.071 0.000 1.022 69 V HN 0.236 nan 8.190 nan 0.000 0.427 70 A N 2.904 125.754 122.820 0.049 0.000 2.492 70 A HA 0.610 4.929 4.320 -0.000 0.000 0.254 70 A C 0.762 178.367 177.584 0.035 0.000 1.091 70 A CA 0.561 52.620 52.037 0.036 0.000 0.768 70 A CB -0.358 18.659 19.000 0.028 0.000 1.028 70 A HN 1.537 nan 8.150 nan 0.000 0.498 71 T N 0.210 114.782 114.554 0.030 0.000 2.902 71 T HA 0.674 5.024 4.350 -0.000 0.000 0.280 71 T C 0.273 174.987 174.700 0.023 0.000 0.992 71 T CA -0.155 61.964 62.100 0.032 0.000 1.015 71 T CB 1.385 70.274 68.868 0.035 0.000 1.044 71 T HN 1.352 nan 8.240 nan 0.000 0.520 72 A N 2.925 125.760 122.820 0.025 0.000 2.409 72 A HA 0.580 4.900 4.320 -0.000 0.000 0.262 72 A C -1.335 176.257 177.584 0.014 0.000 1.113 72 A CA -1.328 50.720 52.037 0.018 0.000 0.790 72 A CB -0.860 18.152 19.000 0.020 0.000 1.046 72 A HN 0.829 nan 8.150 nan 0.000 0.496 73 P HA 0.220 nan 4.420 nan 0.000 0.276 73 P C 0.354 177.657 177.300 0.005 0.000 1.264 73 P CA -0.095 63.008 63.100 0.004 0.000 0.815 73 P CB 0.024 31.724 31.700 0.001 0.000 1.121 82 P HA 0.355 nan 4.420 nan 0.000 0.267 82 P C -0.310 176.990 177.300 0.000 0.000 1.200 82 P CA -0.206 62.897 63.100 0.005 0.000 0.772 82 P CB 0.637 32.343 31.700 0.010 0.000 0.855 83 V N 2.463 122.377 119.914 -0.000 0.000 2.432 83 V HA 0.225 4.345 4.120 -0.000 0.000 0.275 83 V C 0.941 177.032 176.094 -0.005 0.000 1.043 83 V CA -0.433 61.861 62.300 -0.011 0.000 0.925 83 V CB 0.708 32.522 31.823 -0.014 0.000 0.985 83 V HN 0.787 nan 8.190 nan 0.000 0.466 84 T N 2.525 117.070 114.554 -0.015 0.000 2.828 84 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 84 T C 1.053 175.744 174.700 -0.016 0.000 1.019 84 T CA -0.455 61.641 62.100 -0.007 0.000 1.031 84 T CB 1.042 69.904 68.868 -0.010 0.000 1.001 84 T HN 0.373 nan 8.240 nan 0.000 0.531 85 L N 1.137 122.371 121.223 0.019 0.000 2.042 85 L HA 0.041 4.380 4.340 -0.000 0.000 0.210 85 L C 2.045 178.910 176.870 -0.007 0.000 1.076 85 L CA 1.781 56.655 54.840 0.057 0.000 0.749 85 L CB -1.555 40.612 42.059 0.180 0.000 0.893 85 L HN 0.800 nan 8.230 nan 0.000 0.432 86 F N 0.254 119.952 119.950 -0.419 0.000 2.095 86 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 86 F C 2.300 177.939 175.800 -0.270 0.000 1.104 86 F CA 2.128 59.734 58.000 -0.657 0.000 1.232 86 F CB -1.094 37.268 39.000 -1.063 0.000 0.987 86 F HN 0.115 nan 8.300 nan 0.000 0.475 87 T N 1.249 115.568 114.554 -0.391 0.000 2.684 87 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 87 T C 2.104 176.653 174.700 -0.250 0.000 1.036 87 T CA 1.765 63.635 62.100 -0.384 0.000 1.148 87 T CB -0.269 68.479 68.868 -0.200 0.000 0.863 87 T HN 0.266 nan 8.240 nan 0.000 0.436 88 R N 0.133 120.552 120.500 -0.136 0.000 2.105 88 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 88 R C 2.753 179.016 176.300 -0.063 0.000 1.135 88 R CA 1.310 57.369 56.100 -0.069 0.000 0.967 88 R CB -0.890 29.398 30.300 -0.019 0.000 0.861 88 R HN 0.402 nan 8.270 nan 0.000 0.442 89 C N 0.103 119.365 119.300 -0.065 0.000 2.453 89 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 89 C C 2.996 177.952 174.990 -0.056 0.000 1.262 89 C CA 0.749 59.762 59.018 -0.007 0.000 1.718 89 C CB -0.948 26.877 27.740 0.141 0.000 2.031 89 C HN 0.593 nan 8.230 nan 0.000 0.480 90 A N 0.715 123.395 122.820 -0.234 0.000 1.908 90 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 90 A C 1.980 179.503 177.584 -0.102 0.000 1.181 90 A CA 1.915 53.816 52.037 -0.227 0.000 0.627 90 A CB -0.639 18.080 19.000 -0.469 0.000 0.818 90 A HN 0.742 nan 8.150 nan 0.000 0.445 91 E N -0.168 119.969 120.200 -0.106 0.000 2.110 91 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 91 E C 1.944 178.553 176.600 0.015 0.000 0.988 91 E CA 1.096 57.471 56.400 -0.042 0.000 0.804 91 E CB -0.339 29.332 29.700 -0.047 0.000 0.745 91 E HN 0.657 nan 8.360 nan 0.000 0.458 92 L N 0.524 121.764 121.223 0.028 0.000 2.017 92 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 92 L C 2.508 179.452 176.870 0.123 0.000 1.073 92 L CA 0.857 55.742 54.840 0.075 0.000 0.745 92 L CB -0.459 41.637 42.059 0.063 0.000 0.894 92 L HN 0.051 nan 8.230 nan 0.000 0.432 93 V N 0.010 120.004 119.914 0.134 0.000 2.358 93 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 93 V C 2.754 179.003 176.094 0.257 0.000 1.047 93 V CA 1.693 64.124 62.300 0.218 0.000 1.035 93 V CB -0.817 31.138 31.823 0.221 0.000 0.658 93 V HN 0.470 nan 8.190 nan 0.000 0.452 94 A N 0.194 123.105 122.820 0.152 0.000 1.908 94 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 94 A C 2.428 180.106 177.584 0.157 0.000 1.181 94 A CA 2.069 54.188 52.037 0.137 0.000 0.627 94 A CB -0.809 18.214 19.000 0.038 0.000 0.818 94 A HN 0.591 nan 8.150 nan 0.000 0.445 95 A N -1.146 121.744 122.820 0.116 0.000 2.024 95 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 95 A C 2.245 179.897 177.584 0.113 0.000 1.164 95 A CA 1.778 53.865 52.037 0.085 0.000 0.643 95 A CB -1.149 17.885 19.000 0.057 0.000 0.806 95 A HN 0.626 nan 8.150 nan 0.000 0.451 96 C N -2.676 116.740 119.300 0.193 0.000 2.486 96 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 96 C C 2.425 177.528 174.990 0.189 0.000 1.302 96 C CA 0.756 59.920 59.018 0.244 0.000 1.720 96 C CB -1.550 26.313 27.740 0.205 0.000 2.030 96 C HN 0.722 nan 8.230 nan 0.000 0.490 97 Y N 1.155 121.537 120.300 0.137 0.000 2.314 97 Y HA -0.138 4.411 4.550 -0.000 0.000 0.293 97 Y C 2.793 178.733 175.900 0.066 0.000 1.129 97 Y CA 1.716 59.874 58.100 0.097 0.000 1.201 97 Y CB -0.905 37.577 38.460 0.037 0.000 0.999 97 Y HN 0.255 nan 8.280 nan 0.000 0.541 98 T N -1.518 113.151 114.554 0.191 0.000 2.708 98 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 98 T C 1.539 176.258 174.700 0.031 0.000 1.037 98 T CA 2.098 64.251 62.100 0.089 0.000 1.146 98 T CB -0.374 68.530 68.868 0.060 0.000 0.865 98 T HN 0.456 nan 8.240 nan 0.000 0.435 99 H N -1.365 117.632 119.070 -0.122 0.000 2.384 99 H HA 0.067 4.623 4.556 -0.000 0.000 0.300 99 H C 1.310 176.461 175.328 -0.295 0.000 1.057 99 H CA 1.156 56.998 56.048 -0.343 0.000 1.370 99 H CB 0.184 29.514 29.762 -0.720 0.000 1.417 99 H HN 0.318 nan 8.280 nan 0.000 0.527 100 W N -0.529 120.816 121.300 0.075 0.000 2.870 100 W HA 0.386 5.045 4.660 -0.000 0.000 0.358 100 W C 0.985 177.485 176.519 -0.032 0.000 1.043 100 W CA 0.719 58.065 57.345 0.003 0.000 1.692 100 W CB 0.166 29.656 29.460 0.049 0.000 1.100 100 W HN 0.461 nan 8.180 nan 0.000 0.557 101 G N 2.638 111.543 108.800 0.175 0.000 2.160 101 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 101 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 101 G C 0.214 175.137 174.900 0.038 0.000 1.008 101 G CA 0.768 45.952 45.100 0.141 0.000 0.724 101 G HN 0.379 nan 8.290 nan 0.000 0.514 102 R N -2.650 117.699 120.500 -0.251 0.000 2.709 102 R HA 0.625 4.965 4.340 -0.000 0.000 0.270 102 R C -1.612 174.261 176.300 -0.712 0.000 1.038 102 R CA -0.490 55.239 56.100 -0.619 0.000 0.872 102 R CB 0.682 30.874 30.300 -0.180 0.000 1.259 102 R HN 0.697 nan 8.270 nan 0.000 0.473 103 C N 2.135 121.022 119.300 -0.688 0.000 2.781 103 C HA 0.394 4.854 4.460 -0.000 0.000 0.348 103 C C -0.016 175.017 174.990 0.073 0.000 1.051 103 C CA -0.413 58.469 59.018 -0.227 0.000 1.347 103 C CB 0.728 28.339 27.740 -0.216 0.000 1.846 103 C HN 0.947 nan 8.230 nan 0.000 0.473 104 D N 2.047 122.581 120.400 0.223 0.000 2.277 104 D HA 0.108 4.748 4.640 -0.000 0.000 0.209 104 D C 0.366 177.015 176.300 0.581 0.000 0.970 104 D CA 0.996 55.215 54.000 0.364 0.000 0.874 104 D CB 0.772 41.651 40.800 0.132 0.000 0.982 104 D HN 0.374 nan 8.370 nan 0.000 0.504 105 V N 1.783 121.958 119.914 0.434 0.000 2.604 105 V HA 0.336 4.456 4.120 -0.000 0.000 0.305 105 V C -0.885 175.322 176.094 0.189 0.000 1.043 105 V CA -0.886 61.557 62.300 0.238 0.000 0.888 105 V CB 2.706 34.523 31.823 -0.011 0.000 0.995 105 V HN -0.032 nan 8.190 nan 0.000 0.429 106 L N 6.238 127.441 121.223 -0.034 0.000 2.356 106 L HA 0.790 5.130 4.340 -0.000 0.000 0.277 106 L C -0.881 175.929 176.870 -0.100 0.000 0.996 106 L CA -0.147 54.647 54.840 -0.077 0.000 0.822 106 L CB 2.003 43.891 42.059 -0.285 0.000 1.256 106 L HN 0.407 nan 8.230 nan 0.000 0.413 107 V N 5.069 124.959 119.914 -0.040 0.000 2.349 107 V HA 0.423 4.543 4.120 -0.000 0.000 0.284 107 V C -0.218 175.868 176.094 -0.014 0.000 1.014 107 V CA -0.725 61.552 62.300 -0.037 0.000 0.826 107 V CB 1.156 32.963 31.823 -0.028 0.000 1.009 107 V HN 0.724 nan 8.190 nan 0.000 0.431 108 N N 3.799 122.483 118.700 -0.027 0.000 2.549 108 N HA 0.056 4.796 4.740 -0.000 0.000 0.267 108 N C 0.813 176.328 175.510 0.008 0.000 1.182 108 N CA 0.188 53.231 53.050 -0.011 0.000 1.019 108 N CB 0.678 39.153 38.487 -0.021 0.000 1.380 108 N HN 0.755 nan 8.380 nan 0.000 0.505 109 N N 1.350 120.069 118.700 0.032 0.000 2.454 109 N HA 0.043 4.783 4.740 -0.000 0.000 0.177 109 N C 0.267 175.822 175.510 0.075 0.000 1.049 109 N CA -0.146 52.933 53.050 0.049 0.000 0.887 109 N CB 0.245 38.766 38.487 0.057 0.000 1.095 109 N HN 0.395 nan 8.380 nan 0.000 0.446 110 A N 0.219 123.098 122.820 0.099 0.000 2.587 110 A HA 0.356 4.675 4.320 -0.000 0.000 0.235 110 A C 0.061 177.711 177.584 0.110 0.000 1.044 110 A CA 0.569 52.686 52.037 0.134 0.000 0.754 110 A CB -0.178 18.921 19.000 0.164 0.000 0.968 110 A HN 0.306 nan 8.150 nan 0.000 0.509 111 S N 1.115 116.895 115.700 0.133 0.000 2.584 111 S HA 0.522 4.992 4.470 -0.000 0.000 0.280 111 S C -0.474 174.229 174.600 0.172 0.000 1.162 111 S CA -0.041 58.244 58.200 0.142 0.000 0.951 111 S CB 0.677 63.965 63.200 0.148 0.000 1.108 111 S HN 1.819 nan 8.310 nan 0.000 0.464 112 S N 3.606 119.405 115.700 0.165 0.000 2.554 112 S HA 0.820 5.290 4.470 -0.000 0.000 0.278 112 S C -0.775 173.900 174.600 0.126 0.000 1.242 112 S CA -0.596 57.701 58.200 0.162 0.000 1.051 112 S CB 1.014 64.309 63.200 0.157 0.000 0.986 112 S HN 0.952 nan 8.310 nan 0.000 0.502 113 F N 3.666 123.545 119.950 -0.118 0.000 2.831 113 F HA 0.603 5.130 4.527 -0.000 0.000 0.346 113 F C -1.755 174.013 175.800 -0.053 0.000 1.224 113 F CA -0.745 57.107 58.000 -0.247 0.000 1.048 113 F CB 0.867 39.675 39.000 -0.319 0.000 1.339 113 F HN 0.807 nan 8.300 nan 0.000 0.514 114 Y N 3.451 123.569 120.300 -0.304 0.000 2.656 114 Y HA 0.774 5.324 4.550 -0.000 0.000 0.334 114 Y C -3.212 172.443 175.900 -0.407 0.000 1.179 114 Y CA -3.470 54.461 58.100 -0.282 0.000 1.050 114 Y CB 0.180 38.572 38.460 -0.115 0.000 1.308 114 Y HN 0.242 nan 8.280 nan 0.000 0.456 115 P HA 0.220 nan 4.420 nan 0.000 0.268 115 P C -0.309 176.853 177.300 -0.231 0.000 1.205 115 P CA -0.005 62.679 63.100 -0.693 0.000 0.771 115 P CB 0.711 32.064 31.700 -0.579 0.000 0.858 116 T N -0.570 113.843 114.554 -0.235 0.000 3.428 116 T HA 0.422 4.772 4.350 -0.000 0.000 0.301 116 T C -2.784 171.867 174.700 -0.083 0.000 1.323 116 T CA -2.042 60.010 62.100 -0.079 0.000 1.647 116 T CB -0.151 68.706 68.868 -0.018 0.000 0.871 116 T HN 0.083 nan 8.240 nan 0.000 0.627 117 P HA 0.338 nan 4.420 nan 0.000 0.272 117 P C 0.714 177.995 177.300 -0.032 0.000 1.223 117 P CA -0.679 62.377 63.100 -0.073 0.000 0.784 117 P CB 0.932 32.587 31.700 -0.075 0.000 0.923 118 L N 0.164 121.376 121.223 -0.019 0.000 2.375 118 L HA 0.101 4.441 4.340 -0.000 0.000 0.215 118 L C 0.999 177.866 176.870 -0.005 0.000 1.108 118 L CA 0.775 55.613 54.840 -0.005 0.000 0.830 118 L CB -0.290 41.771 42.059 0.003 0.000 0.959 118 L HN 0.342 nan 8.230 nan 0.000 0.457 119 L N -2.595 118.622 121.223 -0.010 0.000 3.000 119 L HA 0.394 4.734 4.340 -0.000 0.000 0.237 119 L C 0.739 177.602 176.870 -0.012 0.000 1.943 119 L CA -1.047 53.788 54.840 -0.008 0.000 2.046 119 L CB -0.002 42.055 42.059 -0.004 0.000 2.173 119 L HN -0.210 nan 8.230 nan 0.000 0.565 120 R N 0.945 121.440 120.500 -0.008 0.000 3.591 120 R HA -0.207 4.133 4.340 -0.000 0.000 0.268 120 R C -0.996 175.298 176.300 -0.009 0.000 1.102 120 R CA 0.609 56.704 56.100 -0.008 0.000 0.732 120 R CB -1.133 29.160 30.300 -0.011 0.000 1.117 120 R HN 0.769 nan 8.270 nan 0.000 0.472 134 E N 0.758 120.965 120.200 0.013 0.000 2.481 134 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 134 E C 1.433 178.046 176.600 0.022 0.000 1.047 134 E CA 0.738 57.149 56.400 0.019 0.000 0.867 134 E CB 0.266 29.976 29.700 0.017 0.000 0.858 134 E HN 0.514 nan 8.360 nan 0.000 0.513 135 A N 1.202 124.029 122.820 0.012 0.000 1.858 135 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 135 A C 2.107 179.711 177.584 0.034 0.000 1.190 135 A CA 1.352 53.394 52.037 0.007 0.000 0.617 135 A CB -0.296 18.698 19.000 -0.010 0.000 0.827 135 A HN 0.191 nan 8.150 nan 0.000 0.443 136 M N -0.720 118.902 119.600 0.038 0.000 2.419 136 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 136 M C 1.534 177.877 176.300 0.071 0.000 1.082 136 M CA 1.080 56.415 55.300 0.058 0.000 1.119 136 M CB -0.092 32.535 32.600 0.044 0.000 1.398 136 M HN 0.362 nan 8.290 nan 0.000 0.453 137 E N -0.869 119.366 120.200 0.059 0.000 2.158 137 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 137 E C 1.982 178.633 176.600 0.084 0.000 0.982 137 E CA 1.766 58.204 56.400 0.064 0.000 0.823 137 E CB -0.312 29.417 29.700 0.047 0.000 0.766 137 E HN 0.670 nan 8.360 nan 0.000 0.468 138 T N -1.200 113.405 114.554 0.085 0.000 2.976 138 T HA 0.189 4.538 4.350 -0.000 0.000 0.257 138 T C 2.165 176.960 174.700 0.158 0.000 1.051 138 T CA 0.786 62.949 62.100 0.104 0.000 1.141 138 T CB -0.039 68.876 68.868 0.078 0.000 0.881 138 T HN 0.080 nan 8.240 nan 0.000 0.461 139 A N 1.801 124.725 122.820 0.174 0.000 1.908 139 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 139 A C 2.578 180.305 177.584 0.239 0.000 1.181 139 A CA 2.214 54.424 52.037 0.289 0.000 0.627 139 A CB -1.570 17.602 19.000 0.286 0.000 0.818 139 A HN 0.509 nan 8.150 nan 0.000 0.445 140 T N -0.094 114.582 114.554 0.204 0.000 2.737 140 T HA 0.018 4.368 4.350 -0.000 0.000 0.265 140 T C 2.227 177.097 174.700 0.283 0.000 1.038 140 T CA 1.655 63.909 62.100 0.257 0.000 1.144 140 T CB -0.394 68.590 68.868 0.192 0.000 0.866 140 T HN 0.587 nan 8.240 nan 0.000 0.434 141 A N 1.060 123.999 122.820 0.199 0.000 1.929 141 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 141 A C 2.063 179.757 177.584 0.184 0.000 1.176 141 A CA 1.967 54.111 52.037 0.179 0.000 0.628 141 A CB -0.646 18.432 19.000 0.129 0.000 0.816 141 A HN 0.520 nan 8.150 nan 0.000 0.444 142 D N -0.253 120.259 120.400 0.185 0.000 2.103 142 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 142 D C 1.870 178.252 176.300 0.137 0.000 0.978 142 D CA 1.116 55.223 54.000 0.177 0.000 0.829 142 D CB -0.179 40.771 40.800 0.250 0.000 0.981 142 D HN 0.368 nan 8.370 nan 0.000 0.464 143 L N -0.728 120.550 121.223 0.093 0.000 2.017 143 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 143 L C 2.247 179.076 176.870 -0.068 0.000 1.073 143 L CA 0.820 55.626 54.840 -0.056 0.000 0.745 143 L CB -0.419 41.529 42.059 -0.184 0.000 0.894 143 L HN 0.083 nan 8.230 nan 0.000 0.432 144 F N -0.002 119.966 119.950 0.030 0.000 2.206 144 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 144 F C 2.383 178.193 175.800 0.016 0.000 1.090 144 F CA 1.162 59.168 58.000 0.009 0.000 1.323 144 F CB -0.959 38.043 39.000 0.003 0.000 1.028 144 F HN -0.019 nan 8.300 nan 0.000 0.492 145 G N -0.458 108.480 108.800 0.229 0.000 2.453 145 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.215 145 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.215 145 G C 1.844 176.813 174.900 0.115 0.000 1.201 145 G CA 1.279 46.477 45.100 0.164 0.000 0.784 145 G HN 0.426 nan 8.290 nan 0.000 0.545 146 S N 0.861 116.616 115.700 0.090 0.000 2.368 146 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 146 S C 1.983 176.615 174.600 0.053 0.000 1.029 146 S CA 1.417 59.657 58.200 0.068 0.000 0.988 146 S CB -0.396 62.852 63.200 0.080 0.000 0.838 146 S HN 0.343 nan 8.310 nan 0.000 0.462 147 N N 1.373 120.093 118.700 0.033 0.000 2.463 147 N HA 0.306 5.046 4.740 -0.000 0.000 0.181 147 N C 1.143 176.648 175.510 -0.008 0.000 1.078 147 N CA 1.001 54.046 53.050 -0.008 0.000 0.902 147 N CB 0.435 38.870 38.487 -0.086 0.000 0.970 147 N HN 0.674 nan 8.380 nan 0.000 0.451 148 A N -0.254 122.591 122.820 0.041 0.000 1.546 148 A HA 0.269 4.589 4.320 -0.000 0.000 0.212 148 A C 1.699 179.311 177.584 0.047 0.000 1.754 148 A CA -0.246 51.823 52.037 0.053 0.000 1.318 148 A CB -0.147 18.922 19.000 0.116 0.000 1.228 148 A HN -0.007 nan 8.150 nan 0.000 0.426 149 I N 0.990 121.598 120.570 0.063 0.000 2.202 149 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 149 I C 2.950 179.085 176.117 0.030 0.000 1.091 149 I CA 1.350 62.640 61.300 -0.018 0.000 1.368 149 I CB -0.515 37.506 38.000 0.035 0.000 1.058 149 I HN 0.387 nan 8.210 nan 0.000 0.410 150 A N 1.697 124.599 122.820 0.136 0.000 1.873 150 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 150 A C 0.074 177.732 177.584 0.122 0.000 1.193 150 A CA 1.976 54.122 52.037 0.182 0.000 0.629 150 A CB -2.038 17.024 19.000 0.104 0.000 0.826 150 A HN 0.273 nan 8.150 nan 0.000 0.447 151 P HA -0.191 nan 4.420 nan 0.000 0.216 151 P C 1.439 178.752 177.300 0.020 0.000 1.150 151 P CA 1.380 64.499 63.100 0.030 0.000 0.837 151 P CB -0.179 31.530 31.700 0.016 0.000 0.786 152 Y N -0.614 119.615 120.300 -0.119 0.000 2.114 152 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 152 Y C 1.951 177.788 175.900 -0.103 0.000 1.143 152 Y CA 1.618 59.596 58.100 -0.203 0.000 1.135 152 Y CB -1.044 37.168 38.460 -0.412 0.000 0.980 152 Y HN -0.184 nan 8.280 nan 0.000 0.499 153 F N -0.181 119.743 119.950 -0.044 0.000 2.206 153 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 153 F C 2.245 178.095 175.800 0.084 0.000 1.090 153 F CA 0.959 58.964 58.000 0.009 0.000 1.323 153 F CB -1.036 38.157 39.000 0.322 0.000 1.028 153 F HN 0.073 nan 8.300 nan 0.000 0.492 154 L N -0.379 120.981 121.223 0.229 0.000 1.989 154 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 154 L C 2.431 179.383 176.870 0.136 0.000 1.071 154 L CA 1.417 56.354 54.840 0.162 0.000 0.749 154 L CB -0.695 41.419 42.059 0.092 0.000 0.890 154 L HN 0.081 nan 8.230 nan 0.000 0.431 155 I N -0.297 120.286 120.570 0.022 0.000 2.208 155 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 155 I C 2.686 178.829 176.117 0.044 0.000 1.097 155 I CA 1.397 62.687 61.300 -0.016 0.000 1.363 155 I CB -0.331 37.608 38.000 -0.101 0.000 1.051 155 I HN 0.266 nan 8.210 nan 0.000 0.413 156 K N 1.216 121.583 120.400 -0.055 0.000 2.009 156 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 156 K C 2.239 178.947 176.600 0.181 0.000 1.049 156 K CA 1.757 58.042 56.287 -0.003 0.000 0.929 156 K CB -0.196 32.243 32.500 -0.101 0.000 0.714 156 K HN 0.293 nan 8.250 nan 0.000 0.440 157 A N 0.706 123.684 122.820 0.263 0.000 1.883 157 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 157 A C 2.064 179.781 177.584 0.222 0.000 1.186 157 A CA 1.711 53.893 52.037 0.242 0.000 0.624 157 A CB -0.962 18.149 19.000 0.186 0.000 0.822 157 A HN 0.541 nan 8.150 nan 0.000 0.444 158 F N 0.999 121.002 119.950 0.088 0.000 2.095 158 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 158 F C 2.545 178.352 175.800 0.012 0.000 1.104 158 F CA 1.339 59.388 58.000 0.081 0.000 1.232 158 F CB -0.587 38.454 39.000 0.069 0.000 0.987 158 F HN 0.252 nan 8.300 nan 0.000 0.475 159 A N -0.756 122.270 122.820 0.344 0.000 1.908 159 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 159 A C 2.060 179.670 177.584 0.043 0.000 1.181 159 A CA 2.058 54.193 52.037 0.162 0.000 0.627 159 A CB -1.444 17.634 19.000 0.130 0.000 0.818 159 A HN 0.666 nan 8.150 nan 0.000 0.445 160 H N -0.466 118.599 119.070 -0.008 0.000 2.457 160 H HA -0.001 4.555 4.556 -0.000 0.000 0.294 160 H C 2.112 177.362 175.328 -0.130 0.000 1.064 160 H CA 1.567 57.588 56.048 -0.046 0.000 1.330 160 H CB 0.056 29.814 29.762 -0.007 0.000 1.395 160 H HN 0.259 nan 8.280 nan 0.000 0.541 161 R N -0.289 120.028 120.500 -0.305 0.000 2.093 161 R HA -0.009 4.330 4.340 -0.000 0.000 0.224 161 R C 2.412 178.467 176.300 -0.408 0.000 1.101 161 R CA 1.004 56.792 56.100 -0.519 0.000 0.979 161 R CB -0.689 29.212 30.300 -0.665 0.000 0.877 161 R HN 0.287 nan 8.270 nan 0.000 0.441 162 V N 1.382 121.085 119.914 -0.352 0.000 2.307 162 V HA -0.181 3.938 4.120 -0.000 0.000 0.245 162 V C 2.547 178.521 176.094 -0.201 0.000 1.045 162 V CA 1.902 64.007 62.300 -0.324 0.000 1.024 162 V CB -0.941 30.538 31.823 -0.573 0.000 0.651 162 V HN 0.280 nan 8.190 nan 0.000 0.449 163 A N 0.597 123.305 122.820 -0.186 0.000 1.972 163 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 163 A C 2.265 179.756 177.584 -0.156 0.000 1.169 163 A CA 1.852 53.818 52.037 -0.119 0.000 0.635 163 A CB -1.020 17.948 19.000 -0.052 0.000 0.810 163 A HN 0.572 nan 8.150 nan 0.000 0.446 164 G N -1.413 107.204 108.800 -0.305 0.000 2.920 164 G HA2 0.234 4.194 3.960 -0.000 0.000 0.208 164 G HA3 0.234 4.194 3.960 -0.000 0.000 0.208 164 G C 0.483 175.275 174.900 -0.179 0.000 1.159 164 G CA 0.776 45.699 45.100 -0.295 0.000 0.784 164 G HN 0.377 nan 8.290 nan 0.000 0.535 165 T N 2.775 117.253 114.554 -0.127 0.000 2.771 165 T HA 0.406 4.756 4.350 -0.000 0.000 0.291 165 T C -2.476 172.242 174.700 0.029 0.000 0.954 165 T CA -1.010 61.073 62.100 -0.028 0.000 1.045 165 T CB 1.928 70.825 68.868 0.049 0.000 0.917 165 T HN -0.099 nan 8.240 nan 0.000 0.484 166 P HA 0.124 nan 4.420 nan 0.000 0.265 166 P C 0.611 177.989 177.300 0.131 0.000 1.193 166 P CA -0.120 63.043 63.100 0.105 0.000 0.765 166 P CB 0.428 32.229 31.700 0.168 0.000 0.823 167 A N 5.695 128.565 122.820 0.083 0.000 1.915 167 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 167 A C 1.789 179.402 177.584 0.048 0.000 1.198 167 A CA 1.856 53.935 52.037 0.069 0.000 0.647 167 A CB -1.056 17.971 19.000 0.045 0.000 0.825 167 A HN 0.613 nan 8.150 nan 0.000 0.456 168 K N -0.644 119.759 120.400 0.005 0.000 2.360 168 K HA -0.183 4.137 4.320 -0.000 0.000 0.201 168 K C 0.941 177.393 176.600 -0.246 0.000 1.046 168 K CA 1.926 58.139 56.287 -0.124 0.000 0.940 168 K CB -0.581 31.804 32.500 -0.192 0.000 0.748 168 K HN 0.748 nan 8.250 nan 0.000 0.465 169 H N -0.145 118.944 119.070 0.031 0.000 2.740 169 H HA 0.248 4.804 4.556 -0.000 0.000 0.265 169 H C 0.151 175.511 175.328 0.053 0.000 0.978 169 H CA -0.452 55.617 56.048 0.034 0.000 1.198 169 H CB 0.538 30.322 29.762 0.037 0.000 1.467 169 H HN 0.021 nan 8.280 nan 0.000 0.511 170 R N 0.810 121.412 120.500 0.169 0.000 2.734 170 R HA 0.162 4.502 4.340 -0.000 0.000 0.266 170 R C 0.791 177.125 176.300 0.057 0.000 1.044 170 R CA 0.234 56.457 56.100 0.205 0.000 1.128 170 R CB 0.413 30.874 30.300 0.268 0.000 1.010 170 R HN 0.248 nan 8.270 nan 0.000 0.461 171 G N -0.358 108.375 108.800 -0.112 0.000 2.684 171 G HA2 0.068 4.028 3.960 -0.000 0.000 0.255 171 G HA3 0.068 4.028 3.960 -0.000 0.000 0.255 171 G C 0.607 175.284 174.900 -0.372 0.000 1.219 171 G CA -0.248 44.621 45.100 -0.385 0.000 0.901 171 G HN 0.690 nan 8.290 nan 0.000 0.548 172 T N -2.913 111.468 114.554 -0.288 0.000 3.085 172 T HA 0.218 4.568 4.350 -0.000 0.000 0.264 172 T C 0.520 175.137 174.700 -0.139 0.000 1.019 172 T CA -0.243 61.763 62.100 -0.157 0.000 0.910 172 T CB 0.136 68.948 68.868 -0.093 0.000 1.059 172 T HN 0.406 nan 8.240 nan 0.000 0.542 173 N N 0.606 119.167 118.700 -0.232 0.000 2.700 173 N HA 0.227 4.967 4.740 -0.000 0.000 0.242 173 N C -1.904 173.574 175.510 -0.053 0.000 1.541 173 N CA -0.510 52.483 53.050 -0.096 0.000 0.764 173 N CB 0.087 38.541 38.487 -0.055 0.000 1.319 173 N HN 0.183 nan 8.380 nan 0.000 0.518 174 Y N 0.493 120.867 120.300 0.124 0.000 2.402 174 Y HA 0.466 5.016 4.550 -0.000 0.000 0.333 174 Y C 0.798 176.774 175.900 0.126 0.000 1.076 174 Y CA -0.125 58.101 58.100 0.210 0.000 1.299 174 Y CB 1.311 39.937 38.460 0.278 0.000 1.197 174 Y HN 0.215 nan 8.280 nan 0.000 0.517 175 S N 4.638 120.492 115.700 0.256 0.000 2.614 175 S HA 0.684 5.154 4.470 -0.000 0.000 0.275 175 S C -1.270 173.280 174.600 -0.083 0.000 1.161 175 S CA -0.618 57.615 58.200 0.055 0.000 0.969 175 S CB 0.332 63.545 63.200 0.021 0.000 1.059 175 S HN 0.537 nan 8.310 nan 0.000 0.482 176 I N 5.279 125.750 120.570 -0.164 0.000 2.406 176 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 176 I C -0.755 175.280 176.117 -0.137 0.000 0.999 176 I CA -0.772 60.384 61.300 -0.239 0.000 1.124 176 I CB 1.654 39.450 38.000 -0.341 0.000 1.289 176 I HN 0.482 nan 8.210 nan 0.000 0.441 177 I N 5.491 125.993 120.570 -0.113 0.000 2.436 177 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 177 I C -0.607 175.474 176.117 -0.059 0.000 1.010 177 I CA -0.612 60.645 61.300 -0.072 0.000 1.098 177 I CB 1.679 39.645 38.000 -0.057 0.000 1.266 177 I HN 0.511 nan 8.210 nan 0.000 0.434 178 N N 6.884 125.555 118.700 -0.047 0.000 2.419 178 N HA 0.369 5.109 4.740 -0.000 0.000 0.277 178 N C -0.352 175.144 175.510 -0.023 0.000 1.006 178 N CA -0.634 52.395 53.050 -0.036 0.000 0.923 178 N CB 1.778 40.243 38.487 -0.037 0.000 1.140 178 N HN 0.363 nan 8.380 nan 0.000 0.488 179 M N 2.835 122.427 119.600 -0.014 0.000 2.264 179 M HA 0.137 4.617 4.480 -0.000 0.000 0.340 179 M C 0.602 176.894 176.300 -0.013 0.000 1.420 179 M CA -0.432 54.865 55.300 -0.005 0.000 1.254 179 M CB -0.447 32.158 32.600 0.009 0.000 1.575 179 M HN 0.302 nan 8.290 nan 0.000 0.452 180 V N 0.058 119.960 119.914 -0.020 0.000 3.859 180 V HA 0.667 4.787 4.120 -0.000 0.000 0.277 180 V C -0.163 175.917 176.094 -0.024 0.000 1.173 180 V CA -0.670 61.608 62.300 -0.038 0.000 0.872 180 V CB 1.443 33.239 31.823 -0.044 0.000 1.240 180 V HN 0.681 nan 8.190 nan 0.000 0.437 181 D N -1.060 119.320 120.400 -0.033 0.000 2.686 181 D HA 0.579 5.219 4.640 -0.000 0.000 0.249 181 D C 0.571 176.862 176.300 -0.014 0.000 1.260 181 D CA 0.074 54.071 54.000 -0.005 0.000 0.910 181 D CB 1.994 42.809 40.800 0.024 0.000 1.323 181 D HN 0.844 nan 8.370 nan 0.000 0.561 182 A N 3.964 126.781 122.820 -0.006 0.000 2.125 182 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 182 A C 1.591 179.152 177.584 -0.038 0.000 1.156 182 A CA 1.081 53.109 52.037 -0.015 0.000 0.671 182 A CB -0.136 18.864 19.000 0.001 0.000 0.794 182 A HN 0.579 nan 8.150 nan 0.000 0.459 183 M N -0.375 119.204 119.600 -0.035 0.000 2.371 183 M HA 0.025 4.505 4.480 -0.000 0.000 0.246 183 M C 1.766 178.038 176.300 -0.047 0.000 1.103 183 M CA 1.299 56.553 55.300 -0.077 0.000 1.010 183 M CB -1.174 31.372 32.600 -0.090 0.000 1.457 183 M HN 0.559 nan 8.290 nan 0.000 0.486 184 T N -1.350 113.193 114.554 -0.019 0.000 2.977 184 T HA -0.069 4.281 4.350 -0.000 0.000 0.271 184 T C 1.421 176.106 174.700 -0.024 0.000 1.105 184 T CA 1.114 63.208 62.100 -0.009 0.000 1.116 184 T CB -0.328 68.510 68.868 -0.050 0.000 0.878 184 T HN 0.232 nan 8.240 nan 0.000 0.509 185 N N 1.589 120.264 118.700 -0.041 0.000 2.494 185 N HA 0.035 4.775 4.740 -0.000 0.000 0.182 185 N C 0.420 175.903 175.510 -0.046 0.000 1.076 185 N CA 0.459 53.484 53.050 -0.040 0.000 0.908 185 N CB 0.046 38.507 38.487 -0.044 0.000 0.967 185 N HN 0.641 nan 8.380 nan 0.000 0.449 186 Q N 0.643 120.407 119.800 -0.061 0.000 2.815 186 Q HA 0.316 4.656 4.340 -0.000 0.000 0.329 186 Q C -2.502 173.473 176.000 -0.042 0.000 1.037 186 Q CA -1.621 54.139 55.803 -0.071 0.000 1.002 186 Q CB 1.257 29.914 28.738 -0.136 0.000 1.274 186 Q HN 0.026 nan 8.270 nan 0.000 0.452 187 P HA -0.141 nan 4.420 nan 0.000 0.263 187 P C -0.797 176.541 177.300 0.063 0.000 1.175 187 P CA -0.123 63.004 63.100 0.045 0.000 0.761 187 P CB 0.477 32.209 31.700 0.053 0.000 0.794 188 L N 5.113 126.400 121.223 0.107 0.000 2.361 188 L HA 0.162 4.501 4.340 -0.000 0.000 0.278 188 L C -0.237 176.778 176.870 0.242 0.000 1.113 188 L CA -0.488 54.432 54.840 0.133 0.000 0.849 188 L CB -0.255 41.833 42.059 0.049 0.000 1.155 188 L HN 0.208 nan 8.230 nan 0.000 0.452 189 L N 6.665 127.994 121.223 0.177 0.000 2.628 189 L HA 0.298 4.638 4.340 -0.000 0.000 0.274 189 L C 1.220 178.181 176.870 0.151 0.000 1.209 189 L CA 1.702 56.626 54.840 0.139 0.000 0.930 189 L CB 0.108 42.220 42.059 0.088 0.000 1.183 189 L HN 0.915 nan 8.230 nan 0.000 0.492 190 G N 3.248 112.087 108.800 0.065 0.000 2.176 190 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.232 190 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.232 190 G C 0.236 174.990 174.900 -0.244 0.000 0.986 190 G CA 0.302 45.345 45.100 -0.095 0.000 0.643 190 G HN 0.607 nan 8.290 nan 0.000 0.522 191 Y N 1.434 121.726 120.300 -0.013 0.000 2.751 191 Y HA 0.341 4.891 4.550 -0.000 0.000 0.289 191 Y C 2.298 178.223 175.900 0.042 0.000 1.110 191 Y CA 0.547 58.634 58.100 -0.021 0.000 1.251 191 Y CB 0.194 38.645 38.460 -0.015 0.000 1.178 191 Y HN 0.180 nan 8.280 nan 0.000 0.540 192 T N 0.410 115.024 114.554 0.100 0.000 2.653 192 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 192 T C 2.001 176.724 174.700 0.039 0.000 1.035 192 T CA 1.782 63.926 62.100 0.073 0.000 1.154 192 T CB -0.045 68.851 68.868 0.046 0.000 0.862 192 T HN 0.360 nan 8.240 nan 0.000 0.441 193 I N -0.104 120.473 120.570 0.010 0.000 2.202 193 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 193 I C 2.286 178.240 176.117 -0.271 0.000 1.091 193 I CA 1.447 62.683 61.300 -0.107 0.000 1.368 193 I CB -0.934 37.031 38.000 -0.059 0.000 1.058 193 I HN 0.288 nan 8.210 nan 0.000 0.410 194 Y N 2.447 122.622 120.300 -0.209 0.000 2.081 194 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 194 Y C 2.733 178.559 175.900 -0.123 0.000 1.163 194 Y CA 2.506 60.509 58.100 -0.162 0.000 1.135 194 Y CB -0.757 37.714 38.460 0.018 0.000 0.970 194 Y HN 0.041 nan 8.280 nan 0.000 0.498 195 T N 1.124 115.625 114.554 -0.089 0.000 2.867 195 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 195 T C 1.873 176.447 174.700 -0.210 0.000 1.057 195 T CA 1.837 63.837 62.100 -0.167 0.000 1.136 195 T CB -0.277 68.624 68.868 0.055 0.000 0.874 195 T HN 0.391 nan 8.240 nan 0.000 0.466 196 M N 0.830 120.326 119.600 -0.173 0.000 2.099 196 M HA -0.009 4.471 4.480 -0.000 0.000 0.262 196 M C 2.829 179.018 176.300 -0.186 0.000 1.067 196 M CA 1.503 56.741 55.300 -0.102 0.000 1.124 196 M CB -0.419 32.211 32.600 0.049 0.000 1.353 196 M HN 0.287 nan 8.290 nan 0.000 0.410 197 A N 0.246 122.745 122.820 -0.535 0.000 1.933 197 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 197 A C 2.139 179.558 177.584 -0.275 0.000 1.175 197 A CA 1.472 53.223 52.037 -0.476 0.000 0.628 197 A CB -0.426 18.156 19.000 -0.698 0.000 0.814 197 A HN 0.265 nan 8.150 nan 0.000 0.444 198 K N -0.491 119.668 120.400 -0.401 0.000 2.148 198 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 198 K C 2.056 178.550 176.600 -0.177 0.000 1.050 198 K CA 1.168 57.260 56.287 -0.324 0.000 0.942 198 K CB -0.885 31.334 32.500 -0.467 0.000 0.724 198 K HN 0.483 nan 8.250 nan 0.000 0.446 199 G N 0.963 109.676 108.800 -0.145 0.000 2.422 199 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 199 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 199 G C 1.661 176.536 174.900 -0.042 0.000 1.140 199 G CA 0.950 46.005 45.100 -0.075 0.000 0.775 199 G HN 0.358 nan 8.290 nan 0.000 0.545 200 A N 0.350 123.159 122.820 -0.020 0.000 1.929 200 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 200 A C 2.289 179.861 177.584 -0.020 0.000 1.176 200 A CA 1.411 53.452 52.037 0.006 0.000 0.628 200 A CB -0.361 18.694 19.000 0.091 0.000 0.816 200 A HN 0.373 nan 8.150 nan 0.000 0.444 201 L N 0.272 121.472 121.223 -0.039 0.000 2.083 201 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 201 L C 2.128 178.976 176.870 -0.038 0.000 1.083 201 L CA 2.288 57.104 54.840 -0.040 0.000 0.752 201 L CB -0.668 41.355 42.059 -0.060 0.000 0.899 201 L HN 0.522 nan 8.230 nan 0.000 0.433 202 E N -0.861 119.311 120.200 -0.046 0.000 2.077 202 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 202 E C 2.087 178.669 176.600 -0.030 0.000 0.989 202 E CA 1.043 57.420 56.400 -0.039 0.000 0.800 202 E CB -0.541 29.134 29.700 -0.042 0.000 0.746 202 E HN 0.659 nan 8.360 nan 0.000 0.452 203 G N 1.330 110.113 108.800 -0.029 0.000 2.418 203 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 203 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 203 G C 1.555 176.443 174.900 -0.020 0.000 1.158 203 G CA 0.647 45.731 45.100 -0.027 0.000 0.771 203 G HN 0.160 nan 8.290 nan 0.000 0.545 204 L N 1.109 122.323 121.223 -0.015 0.000 2.046 204 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 204 L C 2.874 179.743 176.870 -0.001 0.000 1.077 204 L CA 2.635 57.479 54.840 0.007 0.000 0.747 204 L CB -1.024 41.049 42.059 0.024 0.000 0.896 204 L HN 0.189 nan 8.230 nan 0.000 0.432 205 T N -0.274 114.270 114.554 -0.016 0.000 2.684 205 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 205 T C 2.006 176.692 174.700 -0.023 0.000 1.036 205 T CA 1.868 63.953 62.100 -0.025 0.000 1.148 205 T CB -0.223 68.628 68.868 -0.029 0.000 0.863 205 T HN 0.390 nan 8.240 nan 0.000 0.436 206 R N 0.487 120.975 120.500 -0.020 0.000 2.073 206 R HA 0.052 4.392 4.340 -0.000 0.000 0.229 206 R C 2.979 179.270 176.300 -0.015 0.000 1.120 206 R CA 1.246 57.334 56.100 -0.020 0.000 0.967 206 R CB -0.506 29.782 30.300 -0.020 0.000 0.862 206 R HN 0.254 nan 8.270 nan 0.000 0.436 207 S N 0.566 116.261 115.700 -0.009 0.000 2.368 207 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 207 S C 2.049 176.652 174.600 0.006 0.000 1.029 207 S CA 1.220 59.420 58.200 -0.001 0.000 0.988 207 S CB -0.087 63.115 63.200 0.004 0.000 0.838 207 S HN 0.423 nan 8.310 nan 0.000 0.462 208 A N 1.411 124.235 122.820 0.007 0.000 1.898 208 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 208 A C 2.459 180.037 177.584 -0.011 0.000 1.181 208 A CA 1.818 53.856 52.037 0.001 0.000 0.620 208 A CB -1.407 17.587 19.000 -0.010 0.000 0.819 208 A HN 0.731 nan 8.150 nan 0.000 0.442 209 A N -0.397 122.411 122.820 -0.020 0.000 1.892 209 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 209 A C 2.164 179.735 177.584 -0.022 0.000 1.188 209 A CA 1.906 53.927 52.037 -0.027 0.000 0.631 209 A CB -0.696 18.282 19.000 -0.036 0.000 0.822 209 A HN 0.663 nan 8.150 nan 0.000 0.447 210 L N -0.212 121.001 121.223 -0.018 0.000 2.017 210 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 210 L C 2.379 179.246 176.870 -0.005 0.000 1.073 210 L CA 2.743 57.574 54.840 -0.014 0.000 0.745 210 L CB -0.510 41.542 42.059 -0.012 0.000 0.894 210 L HN 0.621 nan 8.230 nan 0.000 0.432 211 E N -1.023 119.178 120.200 0.002 0.000 2.216 211 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 211 E C 1.915 178.522 176.600 0.012 0.000 0.988 211 E CA 0.792 57.198 56.400 0.010 0.000 0.834 211 E CB -0.050 29.661 29.700 0.017 0.000 0.772 211 E HN 0.578 nan 8.360 nan 0.000 0.479 212 L N 0.011 121.240 121.223 0.010 0.000 2.607 212 L HA 0.270 4.610 4.340 -0.000 0.000 0.228 212 L C 2.306 179.187 176.870 0.019 0.000 1.123 212 L CA 0.240 55.090 54.840 0.017 0.000 0.890 212 L CB -0.024 42.047 42.059 0.020 0.000 1.103 212 L HN 0.160 nan 8.230 nan 0.000 0.468 213 A N 1.623 124.447 122.820 0.007 0.000 1.903 213 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 213 A C -0.047 177.548 177.584 0.019 0.000 1.191 213 A CA 1.860 53.900 52.037 0.003 0.000 0.638 213 A CB -1.723 17.268 19.000 -0.015 0.000 0.823 213 A HN 0.281 nan 8.150 nan 0.000 0.451 214 P HA -0.098 nan 4.420 nan 0.000 0.219 214 P C 0.958 178.280 177.300 0.038 0.000 1.146 214 P CA 0.836 63.952 63.100 0.026 0.000 0.808 214 P CB -0.079 31.634 31.700 0.022 0.000 0.779 215 L N -1.235 120.012 121.223 0.040 0.000 2.611 215 L HA 0.117 4.457 4.340 -0.000 0.000 0.229 215 L C 0.469 177.398 176.870 0.098 0.000 1.137 215 L CA 0.214 55.083 54.840 0.049 0.000 0.901 215 L CB -0.683 41.381 42.059 0.008 0.000 1.098 215 L HN 0.005 nan 8.230 nan 0.000 0.456 216 Q N 0.043 119.898 119.800 0.092 0.000 2.481 216 Q HA -0.208 4.132 4.340 -0.000 0.000 0.272 216 Q C -0.123 175.982 176.000 0.175 0.000 1.157 216 Q CA 0.689 56.565 55.803 0.120 0.000 0.935 216 Q CB -1.718 27.104 28.738 0.139 0.000 1.338 216 Q HN 0.515 nan 8.270 nan 0.000 0.494 217 I N 1.648 122.300 120.570 0.136 0.000 2.297 217 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 217 I C 0.654 176.812 176.117 0.068 0.000 1.033 217 I CA -0.295 61.097 61.300 0.154 0.000 1.253 217 I CB 0.741 38.813 38.000 0.120 0.000 1.396 217 I HN -0.002 nan 8.210 nan 0.000 0.476 218 R N 5.173 125.709 120.500 0.060 0.000 2.441 218 R HA 0.581 4.921 4.340 -0.000 0.000 0.284 218 R C -0.931 175.349 176.300 -0.034 0.000 1.070 218 R CA -0.560 55.540 56.100 0.001 0.000 1.047 218 R CB 1.491 31.789 30.300 -0.005 0.000 1.016 218 R HN 0.351 nan 8.270 nan 0.000 0.477 219 V N 3.613 123.499 119.914 -0.047 0.000 2.482 219 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 219 V C -0.497 175.567 176.094 -0.050 0.000 1.026 219 V CA -0.924 61.338 62.300 -0.063 0.000 0.856 219 V CB 1.493 33.279 31.823 -0.063 0.000 1.001 219 V HN 0.794 nan 8.190 nan 0.000 0.424 220 N N 2.115 120.786 118.700 -0.049 0.000 2.629 220 N HA 0.750 5.490 4.740 -0.000 0.000 0.279 220 N C -0.310 175.181 175.510 -0.031 0.000 1.344 220 N CA -0.392 52.638 53.050 -0.033 0.000 0.789 220 N CB 2.889 41.362 38.487 -0.023 0.000 1.508 220 N HN 0.798 nan 8.380 nan 0.000 0.516 221 G N -0.453 108.336 108.800 -0.018 0.000 2.524 221 G HA2 0.589 4.549 3.960 -0.000 0.000 0.310 221 G HA3 0.589 4.549 3.960 -0.000 0.000 0.310 221 G C -1.227 173.671 174.900 -0.003 0.000 1.279 221 G CA -0.326 44.764 45.100 -0.017 0.000 0.974 221 G HN 0.252 nan 8.290 nan 0.000 0.484 222 V N 0.611 120.524 119.914 -0.002 0.000 2.487 222 V HA 0.751 4.871 4.120 -0.000 0.000 0.298 222 V C 0.444 176.540 176.094 0.003 0.000 1.028 222 V CA -0.487 61.819 62.300 0.009 0.000 0.860 222 V CB 1.858 33.691 31.823 0.016 0.000 0.991 222 V HN 1.026 nan 8.190 nan 0.000 0.427 223 G N 5.797 114.600 108.800 0.005 0.000 2.671 223 G HA2 0.653 4.613 3.960 -0.000 0.000 0.318 223 G HA3 0.653 4.613 3.960 -0.000 0.000 0.318 223 G C -2.967 171.938 174.900 0.009 0.000 1.250 223 G CA -1.447 43.654 45.100 0.001 0.000 1.028 223 G HN 0.489 nan 8.290 nan 0.000 0.501 224 P HA 0.228 nan 4.420 nan 0.000 0.272 224 P C 0.903 178.215 177.300 0.020 0.000 1.240 224 P CA 0.002 63.109 63.100 0.012 0.000 0.791 224 P CB 1.682 33.383 31.700 0.002 0.000 0.978 225 G N 0.411 109.234 108.800 0.038 0.000 2.571 225 G HA2 0.286 4.246 3.960 -0.000 0.000 0.225 225 G HA3 0.286 4.246 3.960 -0.000 0.000 0.225 225 G C -0.558 174.378 174.900 0.059 0.000 1.731 225 G CA -0.133 45.022 45.100 0.093 0.000 0.858 225 G HN 0.362 nan 8.290 nan 0.000 0.611 226 L N 1.849 123.081 121.223 0.015 0.000 2.316 226 L HA 0.564 4.904 4.340 -0.000 0.000 0.280 226 L C -0.964 175.884 176.870 -0.036 0.000 1.006 226 L CA -0.344 54.468 54.840 -0.047 0.000 0.836 226 L CB 2.162 44.139 42.059 -0.137 0.000 1.221 226 L HN 0.093 nan 8.230 nan 0.000 0.418 227 S N 1.497 117.183 115.700 -0.025 0.000 2.561 227 S HA 0.365 4.835 4.470 -0.000 0.000 0.303 227 S C 0.057 174.668 174.600 0.018 0.000 1.110 227 S CA -0.663 57.536 58.200 -0.001 0.000 1.034 227 S CB 2.073 65.273 63.200 0.000 0.000 1.010 227 S HN 0.623 nan 8.310 nan 0.000 0.482 228 V N 0.660 120.604 119.914 0.049 0.000 5.825 228 V HA -0.195 3.925 4.120 -0.000 0.000 0.234 228 V C -0.114 176.049 176.094 0.116 0.000 0.670 228 V CA 0.021 62.372 62.300 0.086 0.000 0.559 228 V CB -2.170 29.687 31.823 0.057 0.000 0.240 228 V HN 0.723 nan 8.190 nan 0.000 0.545 229 L N 3.501 124.830 121.223 0.175 0.000 2.534 229 L HA 0.416 4.756 4.340 -0.000 0.000 0.271 229 L C 0.744 177.814 176.870 0.334 0.000 1.178 229 L CA 0.464 55.439 54.840 0.225 0.000 0.907 229 L CB 1.013 43.193 42.059 0.202 0.000 1.164 229 L HN 0.489 nan 8.230 nan 0.000 0.482 230 V N 5.667 125.702 119.914 0.203 0.000 2.584 230 V HA -0.037 4.083 4.120 -0.000 0.000 0.303 230 V C 0.672 176.880 176.094 0.191 0.000 1.035 230 V CA 0.414 62.806 62.300 0.155 0.000 1.172 230 V CB 0.056 31.954 31.823 0.125 0.000 0.896 230 V HN 0.914 nan 8.190 nan 0.000 0.486 231 D N 3.188 123.571 120.400 -0.029 0.000 2.587 231 D HA -0.001 4.638 4.640 -0.000 0.000 0.233 231 D C 0.360 176.554 176.300 -0.177 0.000 1.213 231 D CA -0.378 53.425 54.000 -0.329 0.000 0.827 231 D CB 0.051 40.322 40.800 -0.882 0.000 1.006 231 D HN 0.715 nan 8.370 nan 0.000 0.490 232 D N 1.339 121.725 120.400 -0.023 0.000 2.801 232 D HA 0.110 4.750 4.640 -0.000 0.000 0.232 232 D C 0.540 176.856 176.300 0.027 0.000 1.128 232 D CA -0.270 53.728 54.000 -0.002 0.000 1.003 232 D CB -0.287 40.533 40.800 0.033 0.000 1.110 232 D HN 0.426 nan 8.370 nan 0.000 0.477 233 M N -2.602 117.000 119.600 0.002 0.000 2.895 233 M HA 0.454 4.934 4.480 -0.000 0.000 0.271 233 M C -3.193 173.109 176.300 0.004 0.000 1.174 233 M CA -1.663 53.653 55.300 0.027 0.000 0.816 233 M CB 0.917 33.559 32.600 0.069 0.000 1.647 233 M HN -0.391 nan 8.290 nan 0.000 0.506 234 P HA 0.182 nan 4.420 nan 0.000 0.264 234 P C -2.188 175.135 177.300 0.038 0.000 1.183 234 P CA -0.434 62.672 63.100 0.010 0.000 0.763 234 P CB -0.127 31.580 31.700 0.011 0.000 0.807 235 P HA -0.292 nan 4.420 nan 0.000 0.216 235 P C 1.273 178.664 177.300 0.152 0.000 1.157 235 P CA 2.205 65.363 63.100 0.097 0.000 0.880 235 P CB -0.290 31.439 31.700 0.049 0.000 0.791 236 A N -0.725 122.139 122.820 0.074 0.000 1.892 236 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 236 A C 2.389 179.979 177.584 0.011 0.000 1.188 236 A CA 2.262 54.327 52.037 0.047 0.000 0.631 236 A CB -1.777 17.237 19.000 0.023 0.000 0.822 236 A HN 0.070 nan 8.150 nan 0.000 0.447 237 V N -2.335 117.567 119.914 -0.019 0.000 2.343 237 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 237 V C 2.169 178.078 176.094 -0.307 0.000 1.051 237 V CA 1.889 64.089 62.300 -0.166 0.000 1.036 237 V CB -0.960 30.776 31.823 -0.146 0.000 0.654 237 V HN 0.858 nan 8.190 nan 0.000 0.451 238 W N 1.280 122.418 121.300 -0.270 0.000 2.358 238 W HA -0.196 4.464 4.660 -0.000 0.000 0.303 238 W C 2.461 178.916 176.519 -0.107 0.000 1.208 238 W CA 2.042 59.276 57.345 -0.185 0.000 1.274 238 W CB -0.105 29.303 29.460 -0.087 0.000 1.138 238 W HN 0.240 nan 8.180 nan 0.000 0.515 239 E N -0.279 119.920 120.200 -0.000 0.000 2.077 239 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 239 E C 2.458 178.959 176.600 -0.165 0.000 0.989 239 E CA 2.133 58.449 56.400 -0.140 0.000 0.800 239 E CB -1.063 28.651 29.700 0.023 0.000 0.746 239 E HN 0.244 nan 8.360 nan 0.000 0.452 240 G N -0.539 108.201 108.800 -0.100 0.000 2.446 240 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 240 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 240 G C 1.299 176.201 174.900 0.002 0.000 1.168 240 G CA 1.321 46.396 45.100 -0.042 0.000 0.771 240 G HN 0.417 nan 8.290 nan 0.000 0.551 241 H N 0.961 119.946 119.070 -0.143 0.000 2.253 241 H HA -0.126 4.429 4.556 -0.000 0.000 0.296 241 H C 2.934 178.073 175.328 -0.316 0.000 1.074 241 H CA 1.406 57.346 56.048 -0.180 0.000 1.263 241 H CB -0.004 29.670 29.762 -0.147 0.000 1.363 241 H HN 0.386 nan 8.280 nan 0.000 0.489 242 R N 1.025 121.336 120.500 -0.314 0.000 2.127 242 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 242 R C 2.396 178.512 176.300 -0.307 0.000 1.134 242 R CA 1.486 57.340 56.100 -0.410 0.000 0.975 242 R CB -0.527 29.412 30.300 -0.602 0.000 0.865 242 R HN 0.233 nan 8.270 nan 0.000 0.447 243 S N 0.811 116.373 115.700 -0.231 0.000 2.469 243 S HA -0.057 4.413 4.470 -0.000 0.000 0.238 243 S C 1.437 175.959 174.600 -0.130 0.000 0.998 243 S CA 0.588 58.697 58.200 -0.151 0.000 0.957 243 S CB -0.034 63.106 63.200 -0.100 0.000 0.764 243 S HN 0.211 nan 8.310 nan 0.000 0.514 244 K N 1.274 121.577 120.400 -0.162 0.000 2.283 244 K HA 0.183 4.503 4.320 -0.000 0.000 0.202 244 K C 0.506 176.999 176.600 -0.179 0.000 1.048 244 K CA 0.198 56.408 56.287 -0.128 0.000 0.948 244 K CB -0.996 31.453 32.500 -0.084 0.000 0.742 244 K HN 0.376 nan 8.250 nan 0.000 0.458 245 V N 4.095 123.814 119.914 -0.325 0.000 2.450 245 V HA -0.017 4.102 4.120 -0.000 0.000 0.281 245 V C -1.457 174.565 176.094 -0.120 0.000 1.019 245 V CA -0.716 61.433 62.300 -0.251 0.000 1.062 245 V CB 0.682 32.341 31.823 -0.273 0.000 0.979 245 V HN 0.059 nan 8.190 nan 0.000 0.477 246 P HA -0.093 nan 4.420 nan 0.000 0.214 246 P C 0.483 177.696 177.300 -0.144 0.000 1.162 246 P CA 0.457 63.512 63.100 -0.075 0.000 0.879 246 P CB 0.156 31.828 31.700 -0.046 0.000 0.786 247 L N 0.209 121.296 121.223 -0.226 0.000 2.385 247 L HA 0.087 4.427 4.340 -0.000 0.000 0.281 247 L C -0.084 176.496 176.870 -0.483 0.000 1.106 247 L CA -0.045 54.501 54.840 -0.490 0.000 0.856 247 L CB -1.463 40.221 42.059 -0.624 0.000 1.186 247 L HN 0.165 nan 8.230 nan 0.000 0.453 248 Y N 2.204 122.478 120.300 -0.043 0.000 4.897 248 Y HA -0.366 4.184 4.550 -0.000 0.000 0.263 248 Y C 1.149 177.007 175.900 -0.071 0.000 0.945 248 Y CA 0.693 58.763 58.100 -0.050 0.000 1.858 248 Y CB -2.436 35.996 38.460 -0.046 0.000 1.296 248 Y HN 0.730 nan 8.280 nan 0.000 0.490 249 Q N -0.491 119.312 119.800 0.005 0.000 2.453 249 Q HA -0.222 4.118 4.340 -0.000 0.000 0.294 249 Q C 0.253 176.198 176.000 -0.090 0.000 1.295 249 Q CA 1.764 57.531 55.803 -0.060 0.000 0.853 249 Q CB -1.189 27.521 28.738 -0.047 0.000 1.193 249 Q HN 0.843 nan 8.270 nan 0.000 0.461 250 R N -1.168 119.284 120.500 -0.080 0.000 2.692 250 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 250 R C -1.322 174.904 176.300 -0.122 0.000 1.030 250 R CA -0.872 55.149 56.100 -0.131 0.000 0.882 250 R CB 1.091 31.355 30.300 -0.061 0.000 1.250 250 R HN 0.022 nan 8.270 nan 0.000 0.465 251 D N 1.364 121.665 120.400 -0.166 0.000 2.361 251 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 251 D C -0.144 176.144 176.300 -0.019 0.000 1.200 251 D CA -0.216 53.723 54.000 -0.102 0.000 0.915 251 D CB 0.971 41.718 40.800 -0.088 0.000 1.170 251 D HN 0.616 nan 8.370 nan 0.000 0.444 252 S N -0.369 115.333 115.700 0.004 0.000 2.652 252 S HA 0.396 4.866 4.470 -0.000 0.000 0.270 252 S C 0.345 174.961 174.600 0.026 0.000 1.243 252 S CA -0.682 57.535 58.200 0.029 0.000 0.999 252 S CB 0.918 64.140 63.200 0.038 0.000 0.973 252 S HN 0.695 nan 8.310 nan 0.000 0.544 253 S N 0.829 116.542 115.700 0.022 0.000 2.645 253 S HA 0.583 5.053 4.470 -0.000 0.000 0.266 253 S C 1.350 175.963 174.600 0.022 0.000 1.258 253 S CA -0.429 57.784 58.200 0.021 0.000 0.990 253 S CB 0.529 63.734 63.200 0.009 0.000 0.967 253 S HN 1.320 nan 8.310 nan 0.000 0.556 254 A N 1.379 124.212 122.820 0.022 0.000 1.933 254 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 254 A C 2.376 179.973 177.584 0.021 0.000 1.175 254 A CA 1.698 53.748 52.037 0.022 0.000 0.628 254 A CB -1.671 17.342 19.000 0.022 0.000 0.814 254 A HN 1.346 nan 8.150 nan 0.000 0.444 255 A N -0.005 122.826 122.820 0.019 0.000 1.933 255 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 255 A C 1.818 179.415 177.584 0.022 0.000 1.175 255 A CA 1.534 53.583 52.037 0.020 0.000 0.628 255 A CB -0.542 18.467 19.000 0.015 0.000 0.814 255 A HN 0.638 nan 8.150 nan 0.000 0.444 256 E N -0.479 119.734 120.200 0.021 0.000 2.333 256 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 256 E C 1.646 178.266 176.600 0.032 0.000 1.007 256 E CA 1.108 57.524 56.400 0.028 0.000 0.845 256 E CB -0.113 29.607 29.700 0.034 0.000 0.766 256 E HN 0.495 nan 8.360 nan 0.000 0.507 257 V N 0.353 120.285 119.914 0.030 0.000 2.581 257 V HA -0.151 3.969 4.120 -0.000 0.000 0.240 257 V C 2.359 178.473 176.094 0.033 0.000 1.054 257 V CA 1.385 63.703 62.300 0.030 0.000 1.076 257 V CB 0.060 31.898 31.823 0.024 0.000 0.748 257 V HN 0.298 nan 8.190 nan 0.000 0.474 258 S N 0.286 116.004 115.700 0.030 0.000 2.399 258 S HA -0.255 4.215 4.470 -0.000 0.000 0.231 258 S C 1.567 176.192 174.600 0.042 0.000 1.022 258 S CA 1.692 59.910 58.200 0.030 0.000 0.983 258 S CB -0.550 62.665 63.200 0.025 0.000 0.803 258 S HN 0.552 nan 8.310 nan 0.000 0.480 259 D N 1.621 122.049 120.400 0.047 0.000 2.144 259 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 259 D C 2.121 178.482 176.300 0.102 0.000 0.984 259 D CA 1.039 55.078 54.000 0.065 0.000 0.834 259 D CB -0.535 40.293 40.800 0.048 0.000 0.955 259 D HN 0.366 nan 8.370 nan 0.000 0.465 260 V N 0.730 120.697 119.914 0.088 0.000 2.295 260 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 260 V C 2.713 178.894 176.094 0.145 0.000 1.049 260 V CA 1.063 63.439 62.300 0.127 0.000 1.024 260 V CB -0.599 31.273 31.823 0.082 0.000 0.648 260 V HN 0.053 nan 8.190 nan 0.000 0.447 261 V N 0.017 119.977 119.914 0.077 0.000 2.282 261 V HA -0.270 3.849 4.120 -0.000 0.000 0.249 261 V C 2.359 178.467 176.094 0.024 0.000 1.057 261 V CA 1.938 64.260 62.300 0.037 0.000 1.032 261 V CB -0.640 31.188 31.823 0.008 0.000 0.645 261 V HN 0.381 nan 8.190 nan 0.000 0.447 262 I N -0.405 120.189 120.570 0.040 0.000 2.208 262 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 262 I C 2.291 178.446 176.117 0.064 0.000 1.097 262 I CA 1.549 62.865 61.300 0.026 0.000 1.363 262 I CB -1.407 36.626 38.000 0.055 0.000 1.051 262 I HN 0.390 nan 8.210 nan 0.000 0.413 263 F N 1.695 121.650 119.950 0.008 0.000 2.095 263 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 263 F C 2.294 178.106 175.800 0.019 0.000 1.104 263 F CA 1.595 59.606 58.000 0.018 0.000 1.232 263 F CB -0.524 38.487 39.000 0.018 0.000 0.987 263 F HN -0.046 nan 8.300 nan 0.000 0.475 264 L N -0.682 120.438 121.223 -0.172 0.000 2.265 264 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 264 L C 2.277 179.012 176.870 -0.224 0.000 1.117 264 L CA 0.812 55.504 54.840 -0.247 0.000 0.782 264 L CB -0.885 41.150 42.059 -0.039 0.000 0.914 264 L HN 0.312 nan 8.230 nan 0.000 0.441 265 C N -0.891 118.312 119.300 -0.162 0.000 2.563 265 C HA 0.041 4.501 4.460 -0.000 0.000 0.268 265 C C 1.884 176.831 174.990 -0.071 0.000 1.365 265 C CA -0.182 58.774 59.018 -0.104 0.000 1.754 265 C CB -0.805 26.861 27.740 -0.124 0.000 1.932 265 C HN 0.564 nan 8.230 nan 0.000 0.536 266 S N 1.226 116.835 115.700 -0.151 0.000 2.593 266 S HA 0.152 4.622 4.470 -0.000 0.000 0.269 266 S C 1.151 175.672 174.600 -0.131 0.000 1.334 266 S CA 0.371 58.511 58.200 -0.101 0.000 1.015 266 S CB 0.869 64.016 63.200 -0.088 0.000 0.912 266 S HN 0.570 nan 8.310 nan 0.000 0.541 267 S N 1.082 116.746 115.700 -0.060 0.000 2.474 267 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 267 S C 1.352 175.923 174.600 -0.049 0.000 0.997 267 S CA 0.556 58.729 58.200 -0.046 0.000 0.949 267 S CB -0.511 62.674 63.200 -0.025 0.000 0.766 267 S HN 0.777 nan 8.310 nan 0.000 0.517 268 K N 1.093 121.453 120.400 -0.066 0.000 2.362 268 K HA 0.191 4.511 4.320 -0.000 0.000 0.200 268 K C 1.531 178.087 176.600 -0.073 0.000 1.046 268 K CA 0.866 57.144 56.287 -0.015 0.000 0.952 268 K CB -0.192 32.371 32.500 0.104 0.000 0.753 268 K HN 0.519 nan 8.250 nan 0.000 0.466 269 A N 1.332 123.990 122.820 -0.270 0.000 2.507 269 A HA 0.023 4.343 4.320 -0.000 0.000 0.270 269 A C 1.234 178.768 177.584 -0.083 0.000 1.318 269 A CA -0.222 51.652 52.037 -0.271 0.000 0.924 269 A CB -0.247 18.369 19.000 -0.639 0.000 1.061 269 A HN 0.274 nan 8.150 nan 0.000 0.516 270 K N -1.898 118.492 120.400 -0.016 0.000 2.574 270 K HA -0.055 4.265 4.320 -0.000 0.000 0.193 270 K C 0.904 177.571 176.600 0.111 0.000 1.035 270 K CA 1.129 57.436 56.287 0.033 0.000 0.982 270 K CB -0.353 32.170 32.500 0.038 0.000 0.795 270 K HN 0.372 nan 8.250 nan 0.000 0.491 271 Y N 1.090 121.385 120.300 -0.008 0.000 2.444 271 Y HA 0.379 4.929 4.550 -0.000 0.000 0.249 271 Y C -0.052 175.854 175.900 0.010 0.000 1.134 271 Y CA -1.130 56.975 58.100 0.008 0.000 1.261 271 Y CB 0.651 39.121 38.460 0.016 0.000 1.143 271 Y HN -0.090 nan 8.280 nan 0.000 0.523 272 I N 0.865 121.456 120.570 0.033 0.000 2.371 272 I HA 0.269 4.438 4.170 -0.000 0.000 0.290 272 I C 0.154 176.235 176.117 -0.059 0.000 1.028 272 I CA 0.138 61.434 61.300 -0.007 0.000 1.345 272 I CB 1.185 39.206 38.000 0.035 0.000 1.407 272 I HN -0.068 nan 8.210 nan 0.000 0.501 273 T N 3.368 117.875 114.554 -0.079 0.000 2.957 273 T HA 0.494 4.844 4.350 -0.000 0.000 0.336 273 T C 0.255 174.920 174.700 -0.058 0.000 1.462 273 T CA 0.230 62.287 62.100 -0.071 0.000 1.073 273 T CB 1.404 70.218 68.868 -0.089 0.000 1.319 273 T HN 0.967 nan 8.240 nan 0.000 0.485 274 G N 2.256 111.029 108.800 -0.044 0.000 2.160 274 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.251 274 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.251 274 G C 0.136 175.021 174.900 -0.025 0.000 1.008 274 G CA 0.926 46.005 45.100 -0.035 0.000 0.724 274 G HN 1.483 nan 8.290 nan 0.000 0.514 275 T N -2.851 111.692 114.554 -0.018 0.000 2.912 275 T HA 0.641 4.991 4.350 -0.000 0.000 0.288 275 T C -0.114 174.584 174.700 -0.003 0.000 1.030 275 T CA -0.453 61.643 62.100 -0.006 0.000 1.020 275 T CB 2.602 71.475 68.868 0.007 0.000 1.056 275 T HN 0.605 nan 8.240 nan 0.000 0.480 276 C N 2.381 121.680 119.300 -0.002 0.000 2.322 276 C HA 0.704 5.164 4.460 -0.000 0.000 0.324 276 C C 0.059 175.055 174.990 0.009 0.000 1.284 276 C CA -0.708 58.309 59.018 -0.001 0.000 1.606 276 C CB 0.567 28.301 27.740 -0.011 0.000 2.251 276 C HN 0.818 nan 8.230 nan 0.000 0.502 277 V N 4.627 124.551 119.914 0.018 0.000 2.347 277 V HA 0.280 4.399 4.120 -0.000 0.000 0.280 277 V C 0.208 176.313 176.094 0.018 0.000 1.021 277 V CA -0.512 61.803 62.300 0.026 0.000 0.847 277 V CB 0.971 32.823 31.823 0.049 0.000 0.990 277 V HN 0.780 nan 8.190 nan 0.000 0.444 278 K N 3.308 123.715 120.400 0.012 0.000 2.350 278 K HA 0.445 4.765 4.320 -0.000 0.000 0.279 278 K C -0.611 175.998 176.600 0.015 0.000 1.027 278 K CA -0.247 56.045 56.287 0.009 0.000 0.969 278 K CB 1.412 33.914 32.500 0.003 0.000 0.954 278 K HN 0.473 nan 8.250 nan 0.000 0.474 279 V N 3.816 123.742 119.914 0.019 0.000 2.384 279 V HA 0.040 4.160 4.120 -0.000 0.000 0.257 279 V C -0.354 175.757 176.094 0.028 0.000 0.969 279 V CA -0.507 61.807 62.300 0.023 0.000 0.910 279 V CB 0.331 32.170 31.823 0.027 0.000 1.150 279 V HN 0.890 nan 8.190 nan 0.000 0.481 280 D N 0.995 121.412 120.400 0.029 0.000 2.539 280 D HA 0.150 4.790 4.640 -0.000 0.000 0.232 280 D C 1.368 177.693 176.300 0.042 0.000 1.256 280 D CA 0.328 54.360 54.000 0.052 0.000 0.810 280 D CB 0.648 41.493 40.800 0.075 0.000 1.090 280 D HN 0.573 nan 8.370 nan 0.000 0.519 281 G N 0.711 109.512 108.800 0.002 0.000 2.321 281 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.287 281 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.287 281 G C 1.270 176.140 174.900 -0.050 0.000 1.018 281 G CA 0.777 45.842 45.100 -0.059 0.000 0.855 281 G HN 1.435 nan 8.290 nan 0.000 0.507 282 G N -1.952 106.844 108.800 -0.005 0.000 2.159 282 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 282 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 282 G C 0.935 175.882 174.900 0.078 0.000 0.977 282 G CA 1.144 46.249 45.100 0.008 0.000 0.652 282 G HN 1.397 nan 8.290 nan 0.000 0.531 283 Y N 2.585 122.850 120.300 -0.059 0.000 2.207 283 Y HA -0.144 4.406 4.550 -0.000 0.000 0.287 283 Y C 2.789 178.662 175.900 -0.045 0.000 1.156 283 Y CA 2.140 60.207 58.100 -0.055 0.000 1.182 283 Y CB -0.579 37.847 38.460 -0.056 0.000 0.979 283 Y HN 0.634 nan 8.280 nan 0.000 0.521 284 S N -0.691 114.971 115.700 -0.062 0.000 2.507 284 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 284 S C 1.790 176.329 174.600 -0.102 0.000 0.988 284 S CA 1.020 59.129 58.200 -0.152 0.000 0.944 284 S CB -0.891 62.253 63.200 -0.093 0.000 0.762 284 S HN 0.486 nan 8.310 nan 0.000 0.526 285 L N 2.141 123.334 121.223 -0.049 0.000 2.478 285 L HA 0.106 4.446 4.340 -0.000 0.000 0.223 285 L C 1.542 178.392 176.870 -0.034 0.000 1.140 285 L CA 0.485 55.303 54.840 -0.036 0.000 0.842 285 L CB -1.059 40.989 42.059 -0.018 0.000 0.953 285 L HN 0.460 nan 8.230 nan 0.000 0.452 286 T N -0.473 114.057 114.554 -0.039 0.000 2.816 286 T HA 0.510 4.860 4.350 -0.000 0.000 0.282 286 T C 0.050 174.720 174.700 -0.050 0.000 0.993 286 T CA -0.770 61.320 62.100 -0.018 0.000 0.994 286 T CB 1.512 70.413 68.868 0.055 0.000 1.025 286 T HN 0.337 nan 8.240 nan 0.000 0.529 287 R N -0.142 120.344 120.500 -0.023 0.000 2.740 287 R HA 0.770 5.110 4.340 -0.000 0.000 0.273 287 R C -0.332 175.963 176.300 -0.009 0.000 0.998 287 R CA -1.226 54.858 56.100 -0.027 0.000 0.900 287 R CB 1.245 31.533 30.300 -0.021 0.000 1.223 287 R HN 0.795 nan 8.270 nan 0.000 0.466 288 A N 0.000 122.814 122.820 -0.010 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.039 52.037 0.004 0.000 0.836 288 A CB 0.000 19.002 19.000 0.002 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486