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 2bfm_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 0.000 175.914 176.094 -0.300 0.000 1.182 6 V CA 0.000 62.152 62.300 -0.247 0.000 1.235 6 V CB 0.000 31.696 31.823 -0.212 0.000 1.184 7 P HA 0.504 nan 4.420 nan 0.000 0.274 7 P C -0.772 176.380 177.300 -0.246 0.000 1.231 7 P CA -0.133 62.749 63.100 -0.363 0.000 0.790 7 P CB 1.859 33.199 31.700 -0.600 0.000 0.951 8 V N 1.044 120.913 119.914 -0.076 0.000 2.628 8 V HA 0.692 4.812 4.120 -0.000 0.000 0.306 8 V C 0.131 176.314 176.094 0.148 0.000 1.045 8 V CA -0.693 61.573 62.300 -0.057 0.000 0.905 8 V CB 1.525 33.290 31.823 -0.097 0.000 0.997 8 V HN 0.851 nan 8.190 nan 0.000 0.436 9 A N 4.233 127.110 122.820 0.095 0.000 2.374 9 A HA 0.848 5.168 4.320 -0.000 0.000 0.305 9 A C -1.346 176.290 177.584 0.087 0.000 1.053 9 A CA -0.526 51.544 52.037 0.055 0.000 0.726 9 A CB 1.474 20.381 19.000 -0.155 0.000 1.229 9 A HN 0.865 nan 8.150 nan 0.000 0.431 10 L N 3.438 124.735 121.223 0.123 0.000 2.287 10 L HA 0.720 5.060 4.340 -0.000 0.000 0.287 10 L C -1.178 175.747 176.870 0.092 0.000 1.022 10 L CA -0.214 54.712 54.840 0.144 0.000 0.814 10 L CB 1.506 43.676 42.059 0.185 0.000 1.217 10 L HN 0.378 nan 8.230 nan 0.000 0.420 11 V N 3.977 123.952 119.914 0.102 0.000 2.378 11 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 11 V C 0.348 176.523 176.094 0.136 0.000 1.016 11 V CA -0.378 61.971 62.300 0.082 0.000 0.840 11 V CB 1.502 33.365 31.823 0.067 0.000 0.994 11 V HN 0.886 nan 8.190 nan 0.000 0.431 12 T N 0.801 115.414 114.554 0.098 0.000 2.910 12 T HA 0.520 4.870 4.350 -0.000 0.000 0.293 12 T C 1.053 175.904 174.700 0.251 0.000 1.015 12 T CA 0.338 62.521 62.100 0.138 0.000 1.094 12 T CB 1.329 70.136 68.868 -0.100 0.000 0.968 12 T HN 1.900 nan 8.240 nan 0.000 0.521 13 G N 1.118 110.213 108.800 0.492 0.000 2.338 13 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.296 13 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.296 13 G C 0.742 175.756 174.900 0.190 0.000 1.040 13 G CA 0.036 45.314 45.100 0.297 0.000 1.004 13 G HN 1.509 nan 8.290 nan 0.000 0.509 14 A N -0.741 122.193 122.820 0.190 0.000 2.218 14 A HA 0.635 4.955 4.320 -0.000 0.000 0.209 14 A C 2.548 180.184 177.584 0.088 0.000 1.168 14 A CA 1.411 53.523 52.037 0.125 0.000 0.804 14 A CB -0.235 18.843 19.000 0.130 0.000 0.834 14 A HN 1.811 nan 8.150 nan 0.000 0.482 15 A N 0.495 123.370 122.820 0.091 0.000 1.940 15 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 15 A C 1.307 178.906 177.584 0.025 0.000 1.176 15 A CA 1.668 53.730 52.037 0.041 0.000 0.631 15 A CB -0.174 18.848 19.000 0.037 0.000 0.814 15 A HN 0.654 nan 8.150 nan 0.000 0.446 16 K N -3.948 116.477 120.400 0.041 0.000 2.373 16 K HA 0.560 4.880 4.320 -0.000 0.000 0.274 16 K C 0.068 176.689 176.600 0.034 0.000 1.024 16 K CA -0.670 55.634 56.287 0.029 0.000 0.867 16 K CB 1.048 33.562 32.500 0.023 0.000 1.524 16 K HN 0.096 nan 8.250 nan 0.000 0.406 17 R N -0.608 119.908 120.500 0.027 0.000 3.682 17 R HA -0.283 4.057 4.340 -0.000 0.000 0.519 17 R C 1.726 178.041 176.300 0.025 0.000 0.241 17 R CA 1.911 58.027 56.100 0.026 0.000 1.619 17 R CB -1.898 28.420 30.300 0.030 0.000 0.923 17 R HN 0.579 nan 8.270 nan 0.000 0.598 18 L N 0.234 121.472 121.223 0.025 0.000 2.083 18 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 18 L C 2.608 179.495 176.870 0.028 0.000 1.083 18 L CA 1.947 56.801 54.840 0.022 0.000 0.752 18 L CB -1.085 40.983 42.059 0.016 0.000 0.899 18 L HN 0.861 nan 8.230 nan 0.000 0.433 19 G N 0.017 108.842 108.800 0.040 0.000 2.442 19 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 19 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 19 G C 1.817 176.743 174.900 0.044 0.000 1.141 19 G CA 0.738 45.869 45.100 0.051 0.000 0.763 19 G HN 0.278 nan 8.290 nan 0.000 0.554 20 R N 0.130 120.652 120.500 0.036 0.000 2.061 20 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 20 R C 2.737 179.048 176.300 0.019 0.000 1.140 20 R CA 1.683 57.797 56.100 0.025 0.000 0.940 20 R CB -0.688 29.622 30.300 0.016 0.000 0.839 20 R HN 0.303 nan 8.270 nan 0.000 0.429 21 S N 0.188 115.899 115.700 0.018 0.000 2.387 21 S HA -0.154 4.316 4.470 -0.000 0.000 0.230 21 S C 1.900 176.511 174.600 0.018 0.000 1.035 21 S CA 1.521 59.731 58.200 0.017 0.000 1.014 21 S CB -0.240 62.970 63.200 0.017 0.000 0.836 21 S HN 0.363 nan 8.310 nan 0.000 0.466 22 I N 1.076 121.656 120.570 0.016 0.000 2.202 22 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 22 I C 2.726 178.843 176.117 0.001 0.000 1.091 22 I CA 1.088 62.391 61.300 0.005 0.000 1.368 22 I CB -0.507 37.494 38.000 0.001 0.000 1.058 22 I HN 0.350 nan 8.210 nan 0.000 0.410 23 A N 0.402 123.231 122.820 0.016 0.000 1.908 23 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 23 A C 2.197 179.811 177.584 0.050 0.000 1.181 23 A CA 1.830 53.884 52.037 0.028 0.000 0.627 23 A CB -0.644 18.379 19.000 0.039 0.000 0.818 23 A HN 0.450 nan 8.150 nan 0.000 0.445 24 E N -0.773 119.447 120.200 0.034 0.000 2.077 24 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 24 E C 2.158 178.808 176.600 0.085 0.000 0.989 24 E CA 0.766 57.193 56.400 0.046 0.000 0.800 24 E CB -0.373 29.338 29.700 0.018 0.000 0.746 24 E HN 0.618 nan 8.360 nan 0.000 0.452 25 G N 1.217 110.049 108.800 0.053 0.000 2.421 25 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 25 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 25 G C 1.573 176.507 174.900 0.056 0.000 1.171 25 G CA 0.474 45.605 45.100 0.050 0.000 0.775 25 G HN 0.085 nan 8.290 nan 0.000 0.543 26 L N -0.557 120.676 121.223 0.016 0.000 2.093 26 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 26 L C 2.649 179.606 176.870 0.144 0.000 1.085 26 L CA 1.047 55.866 54.840 -0.034 0.000 0.755 26 L CB -0.490 41.408 42.059 -0.267 0.000 0.904 26 L HN 0.308 nan 8.230 nan 0.000 0.435 27 H N 0.482 119.582 119.070 0.050 0.000 2.387 27 H HA -0.136 4.419 4.556 -0.000 0.000 0.299 27 H C 2.036 177.400 175.328 0.060 0.000 1.090 27 H CA 1.531 57.616 56.048 0.061 0.000 1.332 27 H CB 0.395 30.177 29.762 0.034 0.000 1.386 27 H HN 0.330 nan 8.280 nan 0.000 0.516 28 A N 0.670 123.580 122.820 0.150 0.000 2.172 28 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 28 A C 1.919 179.528 177.584 0.041 0.000 1.154 28 A CA 0.971 53.060 52.037 0.088 0.000 0.701 28 A CB -0.026 19.032 19.000 0.096 0.000 0.789 28 A HN 0.329 nan 8.150 nan 0.000 0.465 29 E N -1.415 118.829 120.200 0.074 0.000 2.479 29 E HA 0.216 4.566 4.350 -0.000 0.000 0.193 29 E C 1.182 177.775 176.600 -0.010 0.000 1.049 29 E CA 0.671 57.119 56.400 0.080 0.000 0.870 29 E CB 0.191 30.008 29.700 0.194 0.000 0.944 29 E HN 0.738 nan 8.360 nan 0.000 0.492 30 G N 0.565 109.319 108.800 -0.078 0.000 2.184 30 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.206 30 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.206 30 G C -0.155 174.585 174.900 -0.267 0.000 0.995 30 G CA -0.400 44.577 45.100 -0.205 0.000 0.651 30 G HN 0.194 nan 8.290 nan 0.000 0.511 31 Y N 1.367 121.531 120.300 -0.226 0.000 2.346 31 Y HA 0.538 5.088 4.550 -0.000 0.000 0.330 31 Y C 1.009 176.731 175.900 -0.297 0.000 1.178 31 Y CA 0.449 58.411 58.100 -0.229 0.000 1.331 31 Y CB 1.208 39.582 38.460 -0.143 0.000 1.253 31 Y HN 0.429 nan 8.280 nan 0.000 0.529 32 A N 3.014 125.665 122.820 -0.282 0.000 2.331 32 A HA 0.625 4.945 4.320 -0.000 0.000 0.283 32 A C -1.002 176.336 177.584 -0.411 0.000 1.142 32 A CA -0.522 51.177 52.037 -0.563 0.000 0.812 32 A CB 0.253 18.402 19.000 -1.417 0.000 1.074 32 A HN 0.522 nan 8.150 nan 0.000 0.497 33 V N 1.993 121.811 119.914 -0.160 0.000 2.487 33 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 33 V C -0.215 176.023 176.094 0.240 0.000 1.028 33 V CA -0.717 61.614 62.300 0.051 0.000 0.860 33 V CB 1.327 33.220 31.823 0.116 0.000 0.991 33 V HN 1.012 nan 8.190 nan 0.000 0.427 34 C N 7.577 127.046 119.300 0.281 0.000 2.256 34 C HA 0.566 5.026 4.460 -0.000 0.000 0.333 34 C C 0.175 175.300 174.990 0.226 0.000 1.183 34 C CA -0.628 58.584 59.018 0.322 0.000 1.692 34 C CB -1.502 26.441 27.740 0.339 0.000 2.274 34 C HN 0.794 nan 8.230 nan 0.000 0.509 35 L N 7.964 129.311 121.223 0.206 0.000 2.283 35 L HA 0.353 4.693 4.340 -0.000 0.000 0.287 35 L C 0.855 177.876 176.870 0.252 0.000 1.073 35 L CA 0.041 54.996 54.840 0.192 0.000 0.822 35 L CB 0.025 42.167 42.059 0.140 0.000 1.186 35 L HN 0.711 nan 8.230 nan 0.000 0.436 36 H N 4.760 123.931 119.070 0.168 0.000 2.481 36 H HA 0.422 4.978 4.556 -0.000 0.000 0.339 36 H C -1.422 174.047 175.328 0.235 0.000 1.131 36 H CA -0.389 55.752 56.048 0.155 0.000 1.301 36 H CB 1.640 31.453 29.762 0.086 0.000 1.476 36 H HN 0.572 nan 8.280 nan 0.000 0.529 37 Y N 1.632 121.435 120.300 -0.830 0.000 2.609 37 Y HA 0.262 4.812 4.550 -0.000 0.000 0.336 37 Y C -0.031 175.564 175.900 -0.508 0.000 1.129 37 Y CA -0.927 56.859 58.100 -0.522 0.000 1.040 37 Y CB 0.998 39.351 38.460 -0.178 0.000 1.310 37 Y HN 0.731 nan 8.280 nan 0.000 0.460 38 H N 1.147 120.091 119.070 -0.210 0.000 2.398 38 H HA 0.409 4.965 4.556 -0.000 0.000 0.279 38 H C 0.754 176.120 175.328 0.063 0.000 1.114 38 H CA 0.179 56.156 56.048 -0.118 0.000 1.609 38 H CB 0.710 30.495 29.762 0.040 0.000 1.460 38 H HN 0.756 nan 8.280 nan 0.000 0.608 39 R N 0.275 120.743 120.500 -0.053 0.000 2.308 39 R HA 0.203 4.543 4.340 -0.000 0.000 0.202 39 R C 0.481 176.818 176.300 0.062 0.000 0.898 39 R CA 0.077 56.132 56.100 -0.074 0.000 1.046 39 R CB 0.693 30.896 30.300 -0.160 0.000 1.026 39 R HN 0.002 nan 8.270 nan 0.000 0.512 40 S N 1.644 117.418 115.700 0.124 0.000 3.983 40 S HA 0.235 4.705 4.470 -0.000 0.000 0.194 40 S C 1.071 175.558 174.600 -0.189 0.000 1.464 40 S CA -0.272 57.934 58.200 0.010 0.000 1.021 40 S CB 0.792 64.006 63.200 0.023 0.000 1.424 40 S HN 0.338 nan 8.310 nan 0.000 0.473 41 A N 2.162 124.839 122.820 -0.240 0.000 1.877 41 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 41 A C 2.325 179.671 177.584 -0.397 0.000 1.186 41 A CA 1.588 53.276 52.037 -0.582 0.000 0.620 41 A CB -0.913 17.964 19.000 -0.205 0.000 0.822 41 A HN 0.684 nan 8.150 nan 0.000 0.443 42 A N -0.191 122.506 122.820 -0.206 0.000 1.858 42 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 42 A C 1.907 179.406 177.584 -0.142 0.000 1.190 42 A CA 2.009 53.960 52.037 -0.143 0.000 0.617 42 A CB -0.594 18.354 19.000 -0.088 0.000 0.827 42 A HN 0.526 nan 8.150 nan 0.000 0.443 43 E N -0.157 119.965 120.200 -0.130 0.000 2.110 43 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 43 E C 2.210 178.737 176.600 -0.121 0.000 0.988 43 E CA 1.212 57.553 56.400 -0.098 0.000 0.804 43 E CB -0.351 29.311 29.700 -0.063 0.000 0.745 43 E HN 0.598 nan 8.360 nan 0.000 0.458 44 A N 1.211 123.907 122.820 -0.206 0.000 1.873 44 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 44 A C 1.837 179.316 177.584 -0.175 0.000 1.186 44 A CA 1.487 53.396 52.037 -0.212 0.000 0.616 44 A CB -0.433 18.311 19.000 -0.427 0.000 0.823 44 A HN 0.147 nan 8.150 nan 0.000 0.442 45 N N 0.475 119.046 118.700 -0.216 0.000 2.244 45 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 45 N C 1.821 177.279 175.510 -0.086 0.000 1.016 45 N CA 1.399 54.366 53.050 -0.137 0.000 0.866 45 N CB -0.495 37.908 38.487 -0.140 0.000 0.980 45 N HN 0.478 nan 8.380 nan 0.000 0.430 46 A N 0.885 123.654 122.820 -0.086 0.000 1.930 46 A HA -0.057 4.262 4.320 -0.000 0.000 0.217 46 A C 2.201 179.753 177.584 -0.054 0.000 1.175 46 A CA 0.790 52.791 52.037 -0.060 0.000 0.627 46 A CB -0.512 18.454 19.000 -0.057 0.000 0.815 46 A HN 0.217 nan 8.150 nan 0.000 0.443 47 L N -0.494 120.694 121.223 -0.059 0.000 2.072 47 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 47 L C 2.530 179.367 176.870 -0.055 0.000 1.079 47 L CA 2.425 57.233 54.840 -0.054 0.000 0.752 47 L CB -0.789 41.244 42.059 -0.043 0.000 0.906 47 L HN 0.312 nan 8.230 nan 0.000 0.436 48 S N -0.690 114.986 115.700 -0.040 0.000 2.359 48 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 48 S C 2.183 176.773 174.600 -0.017 0.000 1.035 48 S CA 1.294 59.484 58.200 -0.016 0.000 1.018 48 S CB -0.490 62.708 63.200 -0.003 0.000 0.876 48 S HN 0.668 nan 8.310 nan 0.000 0.448 49 A N 0.566 123.372 122.820 -0.024 0.000 1.883 49 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 49 A C 2.384 179.956 177.584 -0.021 0.000 1.186 49 A CA 2.475 54.503 52.037 -0.016 0.000 0.624 49 A CB -1.668 17.320 19.000 -0.021 0.000 0.822 49 A HN 0.598 nan 8.150 nan 0.000 0.444 50 T N 0.558 115.088 114.554 -0.040 0.000 2.708 50 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 50 T C 1.829 176.482 174.700 -0.078 0.000 1.037 50 T CA 1.587 63.657 62.100 -0.050 0.000 1.146 50 T CB -0.426 68.406 68.868 -0.060 0.000 0.865 50 T HN 0.383 nan 8.240 nan 0.000 0.435 51 L N 1.042 122.177 121.223 -0.147 0.000 2.056 51 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 51 L C 2.576 179.424 176.870 -0.036 0.000 1.078 51 L CA 0.957 55.614 54.840 -0.306 0.000 0.749 51 L CB -0.619 41.138 42.059 -0.503 0.000 0.901 51 L HN 0.207 nan 8.230 nan 0.000 0.433 52 N N 0.293 119.009 118.700 0.027 0.000 2.381 52 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 52 N C 1.793 177.349 175.510 0.077 0.000 1.025 52 N CA 1.334 54.440 53.050 0.093 0.000 0.888 52 N CB 0.010 38.548 38.487 0.085 0.000 0.965 52 N HN 0.329 nan 8.380 nan 0.000 0.438 53 A N 0.878 123.724 122.820 0.043 0.000 1.930 53 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 53 A C 2.276 179.893 177.584 0.054 0.000 1.176 53 A CA 0.664 52.725 52.037 0.039 0.000 0.632 53 A CB -0.200 18.811 19.000 0.019 0.000 0.819 53 A HN 0.122 nan 8.150 nan 0.000 0.445 54 R N -1.463 119.078 120.500 0.069 0.000 2.115 54 R HA 0.076 4.416 4.340 -0.000 0.000 0.226 54 R C 0.544 176.922 176.300 0.130 0.000 1.100 54 R CA 0.951 57.112 56.100 0.103 0.000 0.980 54 R CB 0.070 30.455 30.300 0.142 0.000 0.875 54 R HN 0.362 nan 8.270 nan 0.000 0.445 55 R N 0.236 120.834 120.500 0.163 0.000 2.605 55 R HA 0.251 4.591 4.340 -0.000 0.000 0.291 55 R C -2.814 173.574 176.300 0.146 0.000 1.226 55 R CA -1.846 54.335 56.100 0.135 0.000 0.981 55 R CB 1.686 32.055 30.300 0.114 0.000 1.215 55 R HN -0.139 nan 8.270 nan 0.000 0.428 56 P HA -0.032 nan 4.420 nan 0.000 0.264 56 P C -0.548 176.853 177.300 0.169 0.000 1.183 56 P CA 0.511 63.682 63.100 0.120 0.000 0.763 56 P CB 0.451 32.203 31.700 0.086 0.000 0.807 57 N N 1.417 120.244 118.700 0.212 0.000 2.735 57 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 57 N C 0.075 175.883 175.510 0.497 0.000 1.083 57 N CA 1.207 54.461 53.050 0.340 0.000 0.703 57 N CB -1.543 37.134 38.487 0.317 0.000 1.005 57 N HN 0.351 nan 8.380 nan 0.000 0.550 58 S N -2.119 113.813 115.700 0.387 0.000 2.593 58 S HA 0.696 5.166 4.470 -0.000 0.000 0.236 58 S C 0.273 175.102 174.600 0.382 0.000 0.991 58 S CA 0.255 58.651 58.200 0.327 0.000 0.963 58 S CB 0.752 64.121 63.200 0.282 0.000 0.865 58 S HN 0.832 nan 8.310 nan 0.000 0.488 59 A N 1.217 124.323 122.820 0.477 0.000 2.577 59 A HA 0.753 5.072 4.320 -0.000 0.000 0.297 59 A C -0.851 176.888 177.584 0.259 0.000 1.060 59 A CA -0.953 51.309 52.037 0.376 0.000 0.697 59 A CB 0.849 19.957 19.000 0.179 0.000 1.281 59 A HN 0.932 nan 8.150 nan 0.000 0.402 60 I N -1.239 119.458 120.570 0.211 0.000 3.279 60 I HA 0.976 5.146 4.170 -0.000 0.000 0.315 60 I C -0.392 175.767 176.117 0.070 0.000 1.187 60 I CA -0.706 60.584 61.300 -0.016 0.000 0.953 60 I CB 2.444 40.229 38.000 -0.359 0.000 1.279 60 I HN 0.803 nan 8.210 nan 0.000 0.465 61 T N 0.679 115.267 114.554 0.057 0.000 2.916 61 T HA 0.786 5.136 4.350 -0.000 0.000 0.298 61 T C -0.932 173.872 174.700 0.174 0.000 1.031 61 T CA -0.599 61.600 62.100 0.165 0.000 0.993 61 T CB 1.619 70.602 68.868 0.191 0.000 1.045 61 T HN 0.829 nan 8.240 nan 0.000 0.454 62 V N 1.796 121.815 119.914 0.174 0.000 2.638 62 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 62 V C -0.360 175.606 176.094 -0.214 0.000 1.052 62 V CA -0.969 61.359 62.300 0.048 0.000 0.885 62 V CB 1.605 33.476 31.823 0.080 0.000 0.999 62 V HN 1.007 nan 8.190 nan 0.000 0.424 63 Q N 2.414 121.980 119.800 -0.390 0.000 2.243 63 Q HA 0.809 5.149 4.340 -0.000 0.000 0.252 63 Q C -0.601 175.238 176.000 -0.269 0.000 0.909 63 Q CA -0.108 55.227 55.803 -0.780 0.000 0.922 63 Q CB 1.862 30.214 28.738 -0.643 0.000 1.215 63 Q HN 1.204 nan 8.270 nan 0.000 0.427 64 A N 3.419 126.139 122.820 -0.167 0.000 2.565 64 A HA 0.286 4.606 4.320 -0.000 0.000 0.298 64 A C -1.672 176.002 177.584 0.151 0.000 1.062 64 A CA -0.763 51.330 52.037 0.094 0.000 0.723 64 A CB 1.298 20.407 19.000 0.181 0.000 1.282 64 A HN 0.663 nan 8.150 nan 0.000 0.400 65 D N 2.075 122.495 120.400 0.034 0.000 2.313 65 D HA 0.443 5.083 4.640 -0.000 0.000 0.239 65 D C 0.478 176.718 176.300 -0.100 0.000 1.142 65 D CA -0.134 53.724 54.000 -0.238 0.000 0.847 65 D CB 0.751 41.503 40.800 -0.079 0.000 1.082 65 D HN 0.391 nan 8.370 nan 0.000 0.480 66 L N 2.378 123.530 121.223 -0.117 0.000 2.611 66 L HA 0.113 4.453 4.340 -0.000 0.000 0.229 66 L C 1.158 178.041 176.870 0.023 0.000 1.137 66 L CA -0.180 54.650 54.840 -0.017 0.000 0.901 66 L CB -0.117 41.928 42.059 -0.023 0.000 1.098 66 L HN 0.266 nan 8.230 nan 0.000 0.456 67 S N 0.637 116.334 115.700 -0.006 0.000 2.572 67 S HA -0.002 4.468 4.470 -0.000 0.000 0.279 67 S C 0.717 175.374 174.600 0.095 0.000 1.341 67 S CA -0.460 57.774 58.200 0.057 0.000 1.043 67 S CB 0.515 63.747 63.200 0.053 0.000 0.887 67 S HN 0.291 nan 8.310 nan 0.000 0.516 68 N N 3.070 121.844 118.700 0.124 0.000 3.127 68 N HA 0.159 4.899 4.740 -0.000 0.000 0.317 68 N C -0.625 174.953 175.510 0.114 0.000 1.242 68 N CA -0.092 53.044 53.050 0.143 0.000 1.203 68 N CB -0.874 37.699 38.487 0.144 0.000 1.462 68 N HN 0.494 nan 8.380 nan 0.000 0.546 69 V N -1.912 118.062 119.914 0.099 0.000 3.114 69 V HA 0.888 5.008 4.120 -0.000 0.000 0.308 69 V C -0.032 176.103 176.094 0.069 0.000 1.168 69 V CA -1.558 60.790 62.300 0.079 0.000 1.015 69 V CB 1.161 33.027 31.823 0.072 0.000 1.050 69 V HN 0.199 nan 8.190 nan 0.000 0.433 70 A N 1.954 124.808 122.820 0.057 0.000 2.340 70 A HA 0.839 5.159 4.320 -0.000 0.000 0.268 70 A C 0.535 178.144 177.584 0.041 0.000 1.100 70 A CA 0.320 52.383 52.037 0.044 0.000 0.803 70 A CB 0.414 19.436 19.000 0.037 0.000 1.043 70 A HN 1.617 nan 8.150 nan 0.000 0.488 71 T N -1.049 113.525 114.554 0.034 0.000 2.870 71 T HA 0.750 5.100 4.350 -0.000 0.000 0.277 71 T C 0.037 174.753 174.700 0.026 0.000 1.000 71 T CA -0.144 61.977 62.100 0.035 0.000 0.982 71 T CB 1.352 70.243 68.868 0.038 0.000 1.249 71 T HN 1.435 nan 8.240 nan 0.000 0.589 72 A N 2.353 125.188 122.820 0.026 0.000 2.260 72 A HA 0.660 4.980 4.320 -0.000 0.000 0.308 72 A C -1.729 175.864 177.584 0.015 0.000 1.254 72 A CA -1.464 50.584 52.037 0.019 0.000 0.874 72 A CB -0.714 18.298 19.000 0.020 0.000 1.153 72 A HN 0.779 nan 8.150 nan 0.000 0.527 73 P HA 0.250 nan 4.420 nan 0.000 0.278 73 P C 0.440 177.744 177.300 0.006 0.000 1.270 73 P CA -0.065 63.038 63.100 0.005 0.000 0.800 73 P CB 0.171 31.873 31.700 0.003 0.000 1.142 82 P HA 0.518 nan 4.420 nan 0.000 0.274 82 P C -0.510 176.795 177.300 0.008 0.000 1.256 82 P CA -0.451 62.656 63.100 0.012 0.000 0.795 82 P CB 0.781 32.492 31.700 0.017 0.000 1.038 83 V N 0.845 120.764 119.914 0.007 0.000 2.370 83 V HA 0.293 4.413 4.120 -0.000 0.000 0.279 83 V C 0.826 176.923 176.094 0.004 0.000 1.029 83 V CA -0.486 61.812 62.300 -0.003 0.000 0.870 83 V CB 0.741 32.558 31.823 -0.010 0.000 0.984 83 V HN 0.785 nan 8.190 nan 0.000 0.451 84 T N 2.318 116.872 114.554 0.001 0.000 2.788 84 T HA 0.269 4.619 4.350 -0.000 0.000 0.287 84 T C 1.086 175.787 174.700 0.002 0.000 1.007 84 T CA -0.354 61.755 62.100 0.016 0.000 1.005 84 T CB 0.949 69.832 68.868 0.026 0.000 1.012 84 T HN 0.373 nan 8.240 nan 0.000 0.530 85 L N 0.825 122.078 121.223 0.048 0.000 2.042 85 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 85 L C 2.102 178.958 176.870 -0.023 0.000 1.076 85 L CA 1.742 56.632 54.840 0.083 0.000 0.749 85 L CB -1.476 40.727 42.059 0.239 0.000 0.893 85 L HN 0.796 nan 8.230 nan 0.000 0.432 86 F N 0.274 119.952 119.950 -0.454 0.000 2.095 86 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 86 F C 2.288 177.886 175.800 -0.336 0.000 1.104 86 F CA 2.287 59.805 58.000 -0.803 0.000 1.232 86 F CB -1.089 37.238 39.000 -1.122 0.000 0.987 86 F HN 0.109 nan 8.300 nan 0.000 0.475 87 T N 1.262 115.527 114.554 -0.481 0.000 2.684 87 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 87 T C 2.100 176.609 174.700 -0.319 0.000 1.036 87 T CA 1.699 63.522 62.100 -0.462 0.000 1.148 87 T CB -0.300 68.443 68.868 -0.209 0.000 0.863 87 T HN 0.267 nan 8.240 nan 0.000 0.436 88 R N 0.099 120.490 120.500 -0.182 0.000 2.127 88 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 88 R C 2.703 178.946 176.300 -0.094 0.000 1.134 88 R CA 1.262 57.304 56.100 -0.097 0.000 0.975 88 R CB -0.804 29.476 30.300 -0.033 0.000 0.865 88 R HN 0.408 nan 8.270 nan 0.000 0.447 89 C N -0.220 119.006 119.300 -0.123 0.000 2.466 89 C HA 0.039 4.499 4.460 -0.000 0.000 0.278 89 C C 2.930 177.851 174.990 -0.115 0.000 1.288 89 C CA 0.581 59.562 59.018 -0.062 0.000 1.722 89 C CB -0.801 26.979 27.740 0.067 0.000 2.017 89 C HN 0.569 nan 8.230 nan 0.000 0.488 90 A N 0.630 123.263 122.820 -0.312 0.000 1.902 90 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 90 A C 1.974 179.481 177.584 -0.129 0.000 1.181 90 A CA 1.734 53.605 52.037 -0.277 0.000 0.623 90 A CB -0.623 18.064 19.000 -0.523 0.000 0.818 90 A HN 0.699 nan 8.150 nan 0.000 0.443 91 E N -0.241 119.880 120.200 -0.131 0.000 2.160 91 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 91 E C 1.907 178.511 176.600 0.007 0.000 0.991 91 E CA 1.025 57.392 56.400 -0.055 0.000 0.810 91 E CB -0.256 29.410 29.700 -0.057 0.000 0.742 91 E HN 0.622 nan 8.360 nan 0.000 0.466 92 L N 0.213 121.446 121.223 0.017 0.000 2.056 92 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 92 L C 2.425 179.365 176.870 0.118 0.000 1.078 92 L CA 0.880 55.761 54.840 0.068 0.000 0.749 92 L CB -0.385 41.704 42.059 0.050 0.000 0.901 92 L HN 0.101 nan 8.230 nan 0.000 0.433 93 V N 0.006 119.995 119.914 0.125 0.000 2.379 93 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 93 V C 2.756 179.004 176.094 0.257 0.000 1.044 93 V CA 1.577 64.005 62.300 0.214 0.000 1.036 93 V CB -0.763 31.190 31.823 0.216 0.000 0.664 93 V HN 0.451 nan 8.190 nan 0.000 0.453 94 A N 0.329 123.240 122.820 0.151 0.000 1.908 94 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 94 A C 2.428 180.114 177.584 0.170 0.000 1.181 94 A CA 2.143 54.265 52.037 0.142 0.000 0.627 94 A CB -0.850 18.175 19.000 0.041 0.000 0.818 94 A HN 0.595 nan 8.150 nan 0.000 0.445 95 A N -1.299 121.596 122.820 0.125 0.000 2.024 95 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 95 A C 2.234 179.895 177.584 0.128 0.000 1.164 95 A CA 1.761 53.856 52.037 0.096 0.000 0.643 95 A CB -1.136 17.904 19.000 0.068 0.000 0.806 95 A HN 0.619 nan 8.150 nan 0.000 0.451 96 C N -2.693 116.731 119.300 0.206 0.000 2.486 96 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 96 C C 2.423 177.520 174.990 0.177 0.000 1.302 96 C CA 0.753 59.922 59.018 0.252 0.000 1.720 96 C CB -1.472 26.391 27.740 0.205 0.000 2.030 96 C HN 0.728 nan 8.230 nan 0.000 0.490 97 Y N 0.894 121.275 120.300 0.136 0.000 2.263 97 Y HA -0.149 4.401 4.550 -0.000 0.000 0.292 97 Y C 2.832 178.771 175.900 0.064 0.000 1.130 97 Y CA 1.857 60.013 58.100 0.094 0.000 1.179 97 Y CB -0.908 37.577 38.460 0.041 0.000 0.998 97 Y HN 0.228 nan 8.280 nan 0.000 0.532 98 T N -1.552 113.115 114.554 0.189 0.000 2.708 98 T HA -0.249 4.100 4.350 -0.000 0.000 0.266 98 T C 1.555 176.262 174.700 0.012 0.000 1.037 98 T CA 2.058 64.209 62.100 0.084 0.000 1.146 98 T CB -0.387 68.517 68.868 0.060 0.000 0.865 98 T HN 0.442 nan 8.240 nan 0.000 0.435 99 H N -1.440 117.544 119.070 -0.144 0.000 2.415 99 H HA 0.052 4.608 4.556 -0.000 0.000 0.297 99 H C 1.275 176.367 175.328 -0.393 0.000 1.048 99 H CA 1.221 57.034 56.048 -0.392 0.000 1.365 99 H CB 0.203 29.506 29.762 -0.764 0.000 1.421 99 H HN 0.339 nan 8.280 nan 0.000 0.533 100 W N -0.926 120.420 121.300 0.076 0.000 2.714 100 W HA 0.370 5.030 4.660 -0.000 0.000 0.353 100 W C 1.097 177.581 176.519 -0.058 0.000 0.999 100 W CA 0.719 58.062 57.345 -0.003 0.000 1.629 100 W CB 0.309 29.789 29.460 0.034 0.000 1.106 100 W HN 0.447 nan 8.180 nan 0.000 0.545 101 G N 2.424 111.303 108.800 0.131 0.000 2.168 101 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 101 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 101 G C 0.274 175.142 174.900 -0.054 0.000 0.977 101 G CA 0.803 45.952 45.100 0.082 0.000 0.659 101 G HN 0.360 nan 8.290 nan 0.000 0.533 102 R N -2.351 117.977 120.500 -0.286 0.000 2.712 102 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 102 R C -1.576 174.343 176.300 -0.637 0.000 1.032 102 R CA -0.474 55.283 56.100 -0.571 0.000 0.874 102 R CB 0.974 31.156 30.300 -0.197 0.000 1.256 102 R HN 0.640 nan 8.270 nan 0.000 0.468 103 C N 1.914 120.866 119.300 -0.580 0.000 2.679 103 C HA 0.398 4.858 4.460 -0.000 0.000 0.354 103 C C -0.086 174.948 174.990 0.073 0.000 1.067 103 C CA -0.393 58.511 59.018 -0.189 0.000 1.317 103 C CB 0.808 28.452 27.740 -0.160 0.000 1.843 103 C HN 0.964 nan 8.230 nan 0.000 0.459 104 D N 2.183 122.711 120.400 0.212 0.000 2.324 104 D HA 0.131 4.771 4.640 -0.000 0.000 0.212 104 D C 0.272 176.897 176.300 0.542 0.000 0.984 104 D CA 0.881 55.079 54.000 0.329 0.000 0.885 104 D CB 0.879 41.741 40.800 0.103 0.000 0.996 104 D HN 0.372 nan 8.370 nan 0.000 0.505 105 V N 1.753 121.915 119.914 0.413 0.000 2.656 105 V HA 0.352 4.472 4.120 -0.000 0.000 0.307 105 V C -0.989 175.200 176.094 0.157 0.000 1.051 105 V CA -0.898 61.528 62.300 0.211 0.000 0.893 105 V CB 2.835 34.636 31.823 -0.036 0.000 0.999 105 V HN -0.033 nan 8.190 nan 0.000 0.426 106 L N 5.862 127.042 121.223 -0.070 0.000 2.356 106 L HA 0.796 5.136 4.340 -0.000 0.000 0.277 106 L C -0.929 175.872 176.870 -0.115 0.000 0.996 106 L CA -0.170 54.605 54.840 -0.108 0.000 0.822 106 L CB 2.002 43.865 42.059 -0.326 0.000 1.256 106 L HN 0.412 nan 8.230 nan 0.000 0.413 107 V N 5.156 125.036 119.914 -0.055 0.000 2.349 107 V HA 0.432 4.552 4.120 -0.000 0.000 0.284 107 V C -0.282 175.795 176.094 -0.028 0.000 1.014 107 V CA -0.730 61.541 62.300 -0.049 0.000 0.826 107 V CB 1.226 33.026 31.823 -0.038 0.000 1.009 107 V HN 0.724 nan 8.190 nan 0.000 0.431 108 N N 3.837 122.514 118.700 -0.039 0.000 2.508 108 N HA 0.080 4.820 4.740 -0.000 0.000 0.253 108 N C 0.738 176.243 175.510 -0.007 0.000 1.145 108 N CA 0.178 53.212 53.050 -0.026 0.000 0.973 108 N CB 0.821 39.288 38.487 -0.033 0.000 1.305 108 N HN 0.768 nan 8.380 nan 0.000 0.506 109 N N 1.322 120.031 118.700 0.015 0.000 2.463 109 N HA 0.059 4.799 4.740 -0.000 0.000 0.183 109 N C 0.196 175.742 175.510 0.060 0.000 1.064 109 N CA -0.204 52.866 53.050 0.034 0.000 0.879 109 N CB 0.297 38.809 38.487 0.042 0.000 1.148 109 N HN 0.398 nan 8.380 nan 0.000 0.451 110 A N 0.311 123.178 122.820 0.078 0.000 2.565 110 A HA 0.372 4.692 4.320 -0.000 0.000 0.237 110 A C 0.037 177.680 177.584 0.099 0.000 1.053 110 A CA 0.565 52.672 52.037 0.117 0.000 0.755 110 A CB -0.164 18.915 19.000 0.133 0.000 0.980 110 A HN 0.292 nan 8.150 nan 0.000 0.506 111 S N 1.311 117.090 115.700 0.132 0.000 2.590 111 S HA 0.502 4.972 4.470 -0.000 0.000 0.286 111 S C -0.437 174.282 174.600 0.199 0.000 1.147 111 S CA -0.073 58.217 58.200 0.149 0.000 0.963 111 S CB 0.511 63.801 63.200 0.149 0.000 1.124 111 S HN 1.616 nan 8.310 nan 0.000 0.458 112 S N 3.464 119.285 115.700 0.201 0.000 2.586 112 S HA 0.799 5.269 4.470 -0.000 0.000 0.274 112 S C -0.722 174.014 174.600 0.227 0.000 1.281 112 S CA -0.582 57.758 58.200 0.233 0.000 1.035 112 S CB 0.959 64.304 63.200 0.243 0.000 0.962 112 S HN 0.968 nan 8.310 nan 0.000 0.512 113 F N 3.150 123.101 119.950 0.000 0.000 3.164 113 F HA 0.519 5.046 4.527 -0.000 0.000 0.375 113 F C -1.747 174.085 175.800 0.053 0.000 1.257 113 F CA -0.836 57.077 58.000 -0.145 0.000 1.171 113 F CB 0.566 39.420 39.000 -0.242 0.000 1.588 113 F HN 0.767 nan 8.300 nan 0.000 0.604 114 Y N 3.085 123.220 120.300 -0.275 0.000 2.609 114 Y HA 0.846 5.396 4.550 -0.000 0.000 0.336 114 Y C -3.194 172.388 175.900 -0.530 0.000 1.129 114 Y CA -3.405 54.490 58.100 -0.342 0.000 1.040 114 Y CB 0.461 38.822 38.460 -0.165 0.000 1.310 114 Y HN 0.199 nan 8.280 nan 0.000 0.460 115 P HA 0.215 nan 4.420 nan 0.000 0.268 115 P C -0.470 176.661 177.300 -0.282 0.000 1.205 115 P CA -0.105 62.497 63.100 -0.830 0.000 0.771 115 P CB 0.712 32.006 31.700 -0.677 0.000 0.858 116 T N -0.408 114.002 114.554 -0.240 0.000 3.209 116 T HA 0.445 4.795 4.350 -0.000 0.000 0.366 116 T C -2.773 171.886 174.700 -0.070 0.000 1.293 116 T CA -2.213 59.841 62.100 -0.076 0.000 1.417 116 T CB 0.015 68.873 68.868 -0.017 0.000 1.013 116 T HN 0.079 nan 8.240 nan 0.000 0.572 117 P HA 0.344 nan 4.420 nan 0.000 0.272 117 P C 0.629 177.921 177.300 -0.014 0.000 1.223 117 P CA -0.698 62.373 63.100 -0.047 0.000 0.784 117 P CB 1.030 32.701 31.700 -0.047 0.000 0.923 118 L N 0.167 121.389 121.223 -0.001 0.000 2.354 118 L HA 0.097 4.437 4.340 -0.000 0.000 0.212 118 L C 1.190 178.064 176.870 0.006 0.000 1.091 118 L CA 0.742 55.587 54.840 0.008 0.000 0.828 118 L CB -0.241 41.828 42.059 0.016 0.000 0.973 118 L HN 0.326 nan 8.230 nan 0.000 0.461 119 L N -2.086 119.139 121.223 0.004 0.000 2.818 119 L HA 0.372 4.712 4.340 -0.000 0.000 0.230 119 L C 0.741 177.611 176.870 0.001 0.000 2.013 119 L CA -1.038 53.805 54.840 0.004 0.000 2.420 119 L CB -0.081 41.983 42.059 0.007 0.000 2.612 119 L HN -0.215 nan 8.230 nan 0.000 0.595 120 R N 1.552 122.054 120.500 0.002 0.000 3.255 120 R HA -0.232 4.108 4.340 -0.000 0.000 0.229 120 R C -0.607 175.692 176.300 -0.001 0.000 0.920 120 R CA 0.547 56.648 56.100 0.001 0.000 0.624 120 R CB -1.431 28.871 30.300 0.002 0.000 1.072 120 R HN 0.573 nan 8.270 nan 0.000 0.491 134 E N 1.091 121.299 120.200 0.014 0.000 2.112 134 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 134 E C 1.696 178.310 176.600 0.024 0.000 0.979 134 E CA 1.095 57.505 56.400 0.018 0.000 0.814 134 E CB 0.089 29.796 29.700 0.012 0.000 0.762 134 E HN 0.474 nan 8.360 nan 0.000 0.460 135 A N 1.785 124.615 122.820 0.017 0.000 1.851 135 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 135 A C 2.045 179.658 177.584 0.048 0.000 1.195 135 A CA 1.527 53.577 52.037 0.022 0.000 0.622 135 A CB -0.463 18.540 19.000 0.006 0.000 0.831 135 A HN 0.175 nan 8.150 nan 0.000 0.444 136 M N -0.366 119.258 119.600 0.041 0.000 2.766 136 M HA 0.090 4.570 4.480 -0.000 0.000 0.208 136 M C 0.893 177.226 176.300 0.054 0.000 1.152 136 M CA 0.918 56.248 55.300 0.050 0.000 1.013 136 M CB -0.631 31.990 32.600 0.035 0.000 1.813 136 M HN 0.572 nan 8.290 nan 0.000 0.478 137 E N -1.726 118.509 120.200 0.059 0.000 2.756 137 E HA 0.072 4.422 4.350 -0.000 0.000 0.192 137 E C 1.634 178.281 176.600 0.078 0.000 1.022 137 E CA 1.330 57.764 56.400 0.057 0.000 1.224 137 E CB -0.071 29.655 29.700 0.042 0.000 1.252 137 E HN 0.424 nan 8.360 nan 0.000 0.494 138 T N -0.911 113.692 114.554 0.082 0.000 2.915 138 T HA 0.069 4.419 4.350 -0.000 0.000 0.269 138 T C 1.861 176.655 174.700 0.155 0.000 1.071 138 T CA 1.097 63.259 62.100 0.103 0.000 1.132 138 T CB -0.289 68.629 68.868 0.082 0.000 0.878 138 T HN 0.199 nan 8.240 nan 0.000 0.479 139 A N 1.794 124.722 122.820 0.179 0.000 1.873 139 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 139 A C 2.624 180.333 177.584 0.209 0.000 1.186 139 A CA 2.034 54.237 52.037 0.277 0.000 0.616 139 A CB -1.508 17.668 19.000 0.293 0.000 0.823 139 A HN 0.506 nan 8.150 nan 0.000 0.442 140 T N 0.318 114.977 114.554 0.174 0.000 2.622 140 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 140 T C 2.232 177.067 174.700 0.225 0.000 1.047 140 T CA 1.976 64.197 62.100 0.203 0.000 1.159 140 T CB -0.519 68.429 68.868 0.134 0.000 0.863 140 T HN 0.599 nan 8.240 nan 0.000 0.422 141 A N 1.145 124.062 122.820 0.162 0.000 1.972 141 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 141 A C 2.089 179.772 177.584 0.165 0.000 1.169 141 A CA 2.049 54.177 52.037 0.152 0.000 0.635 141 A CB -0.700 18.368 19.000 0.112 0.000 0.810 141 A HN 0.532 nan 8.150 nan 0.000 0.446 142 D N -0.117 120.386 120.400 0.171 0.000 2.084 142 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 142 D C 1.860 178.243 176.300 0.138 0.000 0.985 142 D CA 1.309 55.411 54.000 0.171 0.000 0.826 142 D CB -0.245 40.705 40.800 0.249 0.000 0.978 142 D HN 0.373 nan 8.370 nan 0.000 0.456 143 L N -0.814 120.470 121.223 0.102 0.000 2.017 143 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 143 L C 2.396 179.250 176.870 -0.025 0.000 1.073 143 L CA 0.825 55.660 54.840 -0.008 0.000 0.745 143 L CB -0.437 41.555 42.059 -0.112 0.000 0.894 143 L HN 0.053 nan 8.230 nan 0.000 0.432 144 F N 0.098 120.057 119.950 0.014 0.000 2.259 144 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 144 F C 2.314 178.113 175.800 -0.001 0.000 1.088 144 F CA 1.279 59.276 58.000 -0.005 0.000 1.358 144 F CB -0.729 38.264 39.000 -0.012 0.000 1.040 144 F HN -0.014 nan 8.300 nan 0.000 0.505 145 G N -0.720 108.207 108.800 0.211 0.000 2.434 145 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.214 145 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.214 145 G C 1.828 176.787 174.900 0.099 0.000 1.202 145 G CA 1.069 46.259 45.100 0.150 0.000 0.788 145 G HN 0.419 nan 8.290 nan 0.000 0.539 146 S N 1.031 116.778 115.700 0.077 0.000 2.356 146 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 146 S C 1.973 176.592 174.600 0.032 0.000 1.032 146 S CA 1.530 59.763 58.200 0.055 0.000 1.005 146 S CB -0.466 62.779 63.200 0.074 0.000 0.867 146 S HN 0.373 nan 8.310 nan 0.000 0.449 147 N N 1.270 119.970 118.700 -0.000 0.000 2.463 147 N HA 0.297 5.036 4.740 -0.000 0.000 0.181 147 N C 1.222 176.691 175.510 -0.068 0.000 1.078 147 N CA 0.986 54.002 53.050 -0.057 0.000 0.902 147 N CB 0.385 38.781 38.487 -0.151 0.000 0.970 147 N HN 0.670 nan 8.380 nan 0.000 0.451 148 A N -0.010 122.801 122.820 -0.015 0.000 1.621 148 A HA 0.204 4.524 4.320 -0.000 0.000 0.212 148 A C 1.665 179.269 177.584 0.033 0.000 1.760 148 A CA -0.199 51.846 52.037 0.014 0.000 1.251 148 A CB 0.010 19.042 19.000 0.052 0.000 1.168 148 A HN -0.047 nan 8.150 nan 0.000 0.463 149 I N 1.335 121.934 120.570 0.049 0.000 2.179 149 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 149 I C 2.915 179.014 176.117 -0.030 0.000 1.088 149 I CA 1.909 63.175 61.300 -0.057 0.000 1.357 149 I CB -1.592 36.408 38.000 -0.001 0.000 1.051 149 I HN 0.374 nan 8.210 nan 0.000 0.409 150 A N 1.790 124.670 122.820 0.100 0.000 1.858 150 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 150 A C 0.250 177.904 177.584 0.118 0.000 1.190 150 A CA 1.732 53.869 52.037 0.167 0.000 0.617 150 A CB -2.061 17.002 19.000 0.106 0.000 0.827 150 A HN 0.275 nan 8.150 nan 0.000 0.443 151 P HA -0.223 nan 4.420 nan 0.000 0.216 151 P C 1.479 178.811 177.300 0.052 0.000 1.154 151 P CA 1.556 64.678 63.100 0.036 0.000 0.865 151 P CB -0.218 31.491 31.700 0.015 0.000 0.789 152 Y N -0.572 119.679 120.300 -0.082 0.000 2.114 152 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 152 Y C 2.041 177.944 175.900 0.004 0.000 1.143 152 Y CA 1.599 59.627 58.100 -0.120 0.000 1.135 152 Y CB -1.162 37.126 38.460 -0.287 0.000 0.980 152 Y HN -0.193 nan 8.280 nan 0.000 0.499 153 F N 0.068 119.992 119.950 -0.043 0.000 2.171 153 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 153 F C 2.309 178.121 175.800 0.021 0.000 1.090 153 F CA 1.220 59.212 58.000 -0.014 0.000 1.293 153 F CB -1.190 37.967 39.000 0.261 0.000 1.013 153 F HN 0.100 nan 8.300 nan 0.000 0.486 154 L N -0.544 120.804 121.223 0.208 0.000 2.046 154 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 154 L C 2.443 179.386 176.870 0.122 0.000 1.077 154 L CA 1.222 56.146 54.840 0.141 0.000 0.747 154 L CB -0.622 41.486 42.059 0.082 0.000 0.896 154 L HN 0.089 nan 8.230 nan 0.000 0.432 155 I N -0.250 120.338 120.570 0.031 0.000 2.179 155 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 155 I C 2.665 178.817 176.117 0.059 0.000 1.088 155 I CA 1.359 62.661 61.300 0.003 0.000 1.357 155 I CB -0.309 37.655 38.000 -0.060 0.000 1.051 155 I HN 0.247 nan 8.210 nan 0.000 0.409 156 K N 1.348 121.722 120.400 -0.044 0.000 2.032 156 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 156 K C 2.200 178.886 176.600 0.144 0.000 1.048 156 K CA 1.760 58.038 56.287 -0.015 0.000 0.927 156 K CB -0.185 32.223 32.500 -0.154 0.000 0.712 156 K HN 0.290 nan 8.250 nan 0.000 0.441 157 A N 0.452 123.395 122.820 0.205 0.000 1.877 157 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 157 A C 2.071 179.780 177.584 0.208 0.000 1.186 157 A CA 1.562 53.722 52.037 0.204 0.000 0.620 157 A CB -0.911 18.176 19.000 0.145 0.000 0.822 157 A HN 0.534 nan 8.150 nan 0.000 0.443 158 F N 0.984 120.981 119.950 0.078 0.000 2.095 158 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 158 F C 2.514 178.328 175.800 0.023 0.000 1.104 158 F CA 1.337 59.386 58.000 0.081 0.000 1.232 158 F CB -0.428 38.615 39.000 0.073 0.000 0.987 158 F HN 0.248 nan 8.300 nan 0.000 0.475 159 A N -0.791 122.210 122.820 0.301 0.000 1.902 159 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 159 A C 2.038 179.647 177.584 0.043 0.000 1.181 159 A CA 1.911 54.035 52.037 0.144 0.000 0.623 159 A CB -1.399 17.681 19.000 0.133 0.000 0.818 159 A HN 0.655 nan 8.150 nan 0.000 0.443 160 H N -0.485 118.578 119.070 -0.011 0.000 2.421 160 H HA -0.017 4.539 4.556 -0.000 0.000 0.298 160 H C 2.151 177.411 175.328 -0.114 0.000 1.087 160 H CA 1.650 57.671 56.048 -0.045 0.000 1.330 160 H CB 0.005 29.756 29.762 -0.018 0.000 1.388 160 H HN 0.225 nan 8.280 nan 0.000 0.526 161 R N -0.100 120.251 120.500 -0.248 0.000 2.075 161 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 161 R C 2.414 178.497 176.300 -0.362 0.000 1.126 161 R CA 1.125 56.955 56.100 -0.450 0.000 0.963 161 R CB -0.648 29.364 30.300 -0.480 0.000 0.858 161 R HN 0.318 nan 8.270 nan 0.000 0.435 162 V N 1.049 120.767 119.914 -0.327 0.000 2.307 162 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 162 V C 2.542 178.506 176.094 -0.216 0.000 1.045 162 V CA 1.771 63.867 62.300 -0.339 0.000 1.024 162 V CB -0.912 30.540 31.823 -0.619 0.000 0.651 162 V HN 0.283 nan 8.190 nan 0.000 0.449 163 A N 0.722 123.425 122.820 -0.194 0.000 1.940 163 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 163 A C 2.339 179.829 177.584 -0.156 0.000 1.176 163 A CA 1.973 53.934 52.037 -0.127 0.000 0.631 163 A CB -1.105 17.861 19.000 -0.057 0.000 0.814 163 A HN 0.554 nan 8.150 nan 0.000 0.446 164 G N -1.322 107.297 108.800 -0.301 0.000 2.572 164 G HA2 0.163 4.123 3.960 -0.000 0.000 0.216 164 G HA3 0.163 4.123 3.960 -0.000 0.000 0.216 164 G C 0.653 175.459 174.900 -0.156 0.000 1.133 164 G CA 0.920 45.844 45.100 -0.292 0.000 0.791 164 G HN 0.408 nan 8.290 nan 0.000 0.538 165 T N 3.072 117.559 114.554 -0.113 0.000 2.814 165 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 165 T C -2.407 172.309 174.700 0.025 0.000 0.956 165 T CA -0.886 61.215 62.100 0.001 0.000 1.123 165 T CB 1.656 70.568 68.868 0.074 0.000 0.902 165 T HN -0.071 nan 8.240 nan 0.000 0.528 166 P HA 0.101 nan 4.420 nan 0.000 0.262 166 P C 0.671 177.979 177.300 0.014 0.000 1.182 166 P CA -0.089 63.012 63.100 0.000 0.000 0.761 166 P CB 0.373 32.045 31.700 -0.047 0.000 0.795 167 A N 5.820 128.641 122.820 0.003 0.000 1.940 167 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 167 A C 1.829 179.427 177.584 0.024 0.000 1.190 167 A CA 1.872 53.923 52.037 0.024 0.000 0.647 167 A CB -0.976 18.031 19.000 0.012 0.000 0.821 167 A HN 0.597 nan 8.150 nan 0.000 0.457 168 K N -1.138 119.238 120.400 -0.041 0.000 2.280 168 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 168 K C 0.922 177.529 176.600 0.012 0.000 1.047 168 K CA 1.484 57.729 56.287 -0.069 0.000 0.942 168 K CB -0.521 31.868 32.500 -0.186 0.000 0.739 168 K HN 0.620 nan 8.250 nan 0.000 0.457 169 H N 0.641 119.731 119.070 0.034 0.000 2.586 169 H HA 0.271 4.827 4.556 -0.000 0.000 0.273 169 H C 0.132 175.498 175.328 0.064 0.000 0.997 169 H CA -0.314 55.758 56.048 0.040 0.000 1.177 169 H CB 0.320 30.107 29.762 0.042 0.000 1.471 169 H HN 0.085 nan 8.280 nan 0.000 0.538 170 R N 0.224 120.844 120.500 0.199 0.000 2.641 170 R HA 0.305 4.645 4.340 -0.000 0.000 0.269 170 R C 0.906 177.266 176.300 0.100 0.000 1.074 170 R CA 0.027 56.261 56.100 0.224 0.000 1.133 170 R CB 0.682 31.145 30.300 0.272 0.000 1.029 170 R HN 0.191 nan 8.270 nan 0.000 0.488 171 G N -0.475 108.304 108.800 -0.036 0.000 2.634 171 G HA2 0.075 4.035 3.960 -0.000 0.000 0.255 171 G HA3 0.075 4.035 3.960 -0.000 0.000 0.255 171 G C 0.683 175.390 174.900 -0.322 0.000 1.205 171 G CA -0.302 44.610 45.100 -0.314 0.000 0.884 171 G HN 0.685 nan 8.290 nan 0.000 0.549 172 T N -2.853 111.543 114.554 -0.263 0.000 3.054 172 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 172 T C 0.630 175.249 174.700 -0.135 0.000 1.035 172 T CA -0.173 61.843 62.100 -0.141 0.000 0.941 172 T CB 0.164 68.984 68.868 -0.079 0.000 1.026 172 T HN 0.363 nan 8.240 nan 0.000 0.533 173 N N 0.689 119.244 118.700 -0.241 0.000 2.697 173 N HA 0.233 4.973 4.740 -0.000 0.000 0.253 173 N C -1.851 173.613 175.510 -0.077 0.000 1.604 173 N CA -0.628 52.356 53.050 -0.110 0.000 0.772 173 N CB 0.017 38.465 38.487 -0.065 0.000 1.267 173 N HN 0.224 nan 8.380 nan 0.000 0.510 174 Y N 0.539 120.912 120.300 0.122 0.000 2.465 174 Y HA 0.365 4.915 4.550 -0.000 0.000 0.331 174 Y C 0.941 176.927 175.900 0.143 0.000 1.102 174 Y CA 0.021 58.247 58.100 0.210 0.000 1.358 174 Y CB 1.044 39.663 38.460 0.264 0.000 1.213 174 Y HN 0.202 nan 8.280 nan 0.000 0.525 175 S N 4.826 120.693 115.700 0.278 0.000 2.614 175 S HA 0.667 5.137 4.470 -0.000 0.000 0.275 175 S C -1.277 173.283 174.600 -0.066 0.000 1.161 175 S CA -0.651 57.593 58.200 0.074 0.000 0.969 175 S CB 0.268 63.489 63.200 0.037 0.000 1.059 175 S HN 0.540 nan 8.310 nan 0.000 0.482 176 I N 5.271 125.754 120.570 -0.145 0.000 2.406 176 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 176 I C -0.741 175.299 176.117 -0.129 0.000 0.999 176 I CA -0.832 60.331 61.300 -0.228 0.000 1.124 176 I CB 1.628 39.431 38.000 -0.329 0.000 1.289 176 I HN 0.493 nan 8.210 nan 0.000 0.441 177 I N 5.535 126.038 120.570 -0.110 0.000 2.406 177 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 177 I C -0.527 175.552 176.117 -0.063 0.000 0.999 177 I CA -0.650 60.608 61.300 -0.070 0.000 1.124 177 I CB 1.639 39.606 38.000 -0.055 0.000 1.289 177 I HN 0.509 nan 8.210 nan 0.000 0.441 178 N N 6.640 125.311 118.700 -0.050 0.000 2.408 178 N HA 0.389 5.129 4.740 -0.000 0.000 0.280 178 N C -0.473 175.018 175.510 -0.032 0.000 1.002 178 N CA -0.659 52.365 53.050 -0.043 0.000 0.907 178 N CB 1.892 40.353 38.487 -0.043 0.000 1.161 178 N HN 0.345 nan 8.380 nan 0.000 0.488 179 M N 2.720 122.304 119.600 -0.026 0.000 2.193 179 M HA 0.158 4.638 4.480 -0.000 0.000 0.342 179 M C 0.683 176.965 176.300 -0.030 0.000 1.413 179 M CA -0.452 54.837 55.300 -0.019 0.000 1.191 179 M CB -0.200 32.397 32.600 -0.005 0.000 1.633 179 M HN 0.337 nan 8.290 nan 0.000 0.458 180 V N 0.087 119.981 119.914 -0.034 0.000 4.813 180 V HA 0.705 4.825 4.120 -0.000 0.000 0.275 180 V C -0.270 175.800 176.094 -0.039 0.000 1.377 180 V CA -0.571 61.697 62.300 -0.053 0.000 0.774 180 V CB 1.454 33.243 31.823 -0.055 0.000 1.308 180 V HN 0.685 nan 8.190 nan 0.000 0.426 181 D N -1.425 118.950 120.400 -0.042 0.000 2.890 181 D HA 0.594 5.234 4.640 -0.000 0.000 0.233 181 D C 0.463 176.756 176.300 -0.012 0.000 1.306 181 D CA 0.131 54.124 54.000 -0.012 0.000 0.929 181 D CB 2.143 42.949 40.800 0.009 0.000 1.512 181 D HN 0.822 nan 8.370 nan 0.000 0.568 182 A N 3.728 126.548 122.820 0.001 0.000 2.067 182 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 182 A C 1.583 179.156 177.584 -0.017 0.000 1.158 182 A CA 1.032 53.068 52.037 -0.001 0.000 0.661 182 A CB -0.106 18.904 19.000 0.018 0.000 0.801 182 A HN 0.554 nan 8.150 nan 0.000 0.452 183 M N 0.068 119.661 119.600 -0.012 0.000 2.371 183 M HA 0.029 4.509 4.480 -0.000 0.000 0.246 183 M C 1.718 178.002 176.300 -0.026 0.000 1.103 183 M CA 1.243 56.515 55.300 -0.047 0.000 1.010 183 M CB -1.182 31.390 32.600 -0.047 0.000 1.457 183 M HN 0.571 nan 8.290 nan 0.000 0.486 184 T N -2.112 112.437 114.554 -0.008 0.000 3.007 184 T HA -0.072 4.277 4.350 -0.000 0.000 0.270 184 T C 1.514 176.205 174.700 -0.015 0.000 1.107 184 T CA 1.253 63.352 62.100 -0.002 0.000 1.118 184 T CB -0.353 68.493 68.868 -0.037 0.000 0.889 184 T HN 0.186 nan 8.240 nan 0.000 0.506 185 N N 1.538 120.221 118.700 -0.029 0.000 2.512 185 N HA 0.050 4.790 4.740 -0.000 0.000 0.183 185 N C 0.367 175.857 175.510 -0.034 0.000 1.073 185 N CA 0.516 53.548 53.050 -0.030 0.000 0.911 185 N CB 0.000 38.466 38.487 -0.036 0.000 0.964 185 N HN 0.613 nan 8.380 nan 0.000 0.447 186 Q N 0.037 119.811 119.800 -0.044 0.000 2.965 186 Q HA 0.325 4.665 4.340 -0.000 0.000 0.288 186 Q C -2.555 173.430 176.000 -0.025 0.000 0.974 186 Q CA -1.625 54.147 55.803 -0.052 0.000 0.849 186 Q CB 1.579 30.251 28.738 -0.109 0.000 1.280 186 Q HN 0.093 nan 8.270 nan 0.000 0.441 187 P HA -0.093 nan 4.420 nan 0.000 0.266 187 P C -0.789 176.556 177.300 0.075 0.000 1.193 187 P CA -0.405 62.729 63.100 0.058 0.000 0.770 187 P CB 0.568 32.310 31.700 0.069 0.000 0.836 188 L N 4.056 125.345 121.223 0.110 0.000 2.313 188 L HA 0.192 4.532 4.340 -0.000 0.000 0.282 188 L C -0.231 176.775 176.870 0.226 0.000 1.092 188 L CA -0.512 54.395 54.840 0.111 0.000 0.831 188 L CB -0.242 41.792 42.059 -0.043 0.000 1.159 188 L HN 0.231 nan 8.230 nan 0.000 0.442 189 L N 6.414 127.753 121.223 0.194 0.000 2.628 189 L HA 0.303 4.643 4.340 -0.000 0.000 0.274 189 L C 1.221 178.235 176.870 0.240 0.000 1.209 189 L CA 1.635 56.584 54.840 0.181 0.000 0.930 189 L CB 0.194 42.329 42.059 0.126 0.000 1.183 189 L HN 0.917 nan 8.230 nan 0.000 0.492 190 G N 3.129 112.014 108.800 0.142 0.000 2.157 190 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 190 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 190 G C 0.169 174.993 174.900 -0.126 0.000 0.979 190 G CA 0.355 45.455 45.100 -0.000 0.000 0.650 190 G HN 0.622 nan 8.290 nan 0.000 0.529 191 Y N 1.304 121.613 120.300 0.015 0.000 2.774 191 Y HA 0.342 4.892 4.550 -0.000 0.000 0.305 191 Y C 2.296 178.245 175.900 0.082 0.000 1.067 191 Y CA 0.488 58.598 58.100 0.017 0.000 1.304 191 Y CB 0.089 38.565 38.460 0.027 0.000 1.209 191 Y HN 0.184 nan 8.280 nan 0.000 0.543 192 T N 0.377 115.008 114.554 0.130 0.000 2.624 192 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 192 T C 2.050 176.797 174.700 0.078 0.000 1.041 192 T CA 1.759 63.919 62.100 0.100 0.000 1.159 192 T CB -0.050 68.859 68.868 0.069 0.000 0.863 192 T HN 0.333 nan 8.240 nan 0.000 0.434 193 I N 0.063 120.670 120.570 0.062 0.000 2.226 193 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 193 I C 2.281 178.308 176.117 -0.150 0.000 1.100 193 I CA 1.582 62.890 61.300 0.014 0.000 1.374 193 I CB -0.936 37.098 38.000 0.057 0.000 1.057 193 I HN 0.315 nan 8.210 nan 0.000 0.413 194 Y N 2.232 122.453 120.300 -0.133 0.000 2.128 194 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 194 Y C 2.752 178.598 175.900 -0.090 0.000 1.154 194 Y CA 2.493 60.533 58.100 -0.099 0.000 1.149 194 Y CB -0.697 37.822 38.460 0.097 0.000 0.976 194 Y HN 0.050 nan 8.280 nan 0.000 0.505 195 T N 1.107 115.634 114.554 -0.046 0.000 2.746 195 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 195 T C 1.918 176.496 174.700 -0.204 0.000 1.039 195 T CA 1.962 63.987 62.100 -0.125 0.000 1.142 195 T CB -0.317 68.594 68.868 0.073 0.000 0.866 195 T HN 0.388 nan 8.240 nan 0.000 0.444 196 M N 0.743 120.246 119.600 -0.162 0.000 2.159 196 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 196 M C 2.747 178.851 176.300 -0.327 0.000 1.063 196 M CA 1.456 56.681 55.300 -0.125 0.000 1.110 196 M CB -0.376 32.257 32.600 0.055 0.000 1.374 196 M HN 0.303 nan 8.290 nan 0.000 0.411 197 A N 0.046 122.444 122.820 -0.704 0.000 1.930 197 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 197 A C 2.113 179.430 177.584 -0.445 0.000 1.175 197 A CA 1.355 52.897 52.037 -0.825 0.000 0.627 197 A CB -0.329 18.124 19.000 -0.911 0.000 0.815 197 A HN 0.233 nan 8.150 nan 0.000 0.443 198 K N -0.335 119.780 120.400 -0.474 0.000 2.148 198 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 198 K C 2.059 178.533 176.600 -0.209 0.000 1.050 198 K CA 1.180 57.249 56.287 -0.363 0.000 0.942 198 K CB -1.008 31.210 32.500 -0.469 0.000 0.724 198 K HN 0.461 nan 8.250 nan 0.000 0.446 199 G N 0.983 109.678 108.800 -0.176 0.000 2.408 199 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 199 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 199 G C 1.673 176.534 174.900 -0.065 0.000 1.150 199 G CA 1.024 46.067 45.100 -0.095 0.000 0.776 199 G HN 0.362 nan 8.290 nan 0.000 0.542 200 A N 0.326 123.110 122.820 -0.061 0.000 1.930 200 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 200 A C 2.306 179.866 177.584 -0.040 0.000 1.175 200 A CA 1.500 53.527 52.037 -0.017 0.000 0.627 200 A CB -0.371 18.669 19.000 0.068 0.000 0.815 200 A HN 0.379 nan 8.150 nan 0.000 0.443 201 L N 0.120 121.299 121.223 -0.073 0.000 2.056 201 L HA -0.109 4.230 4.340 -0.000 0.000 0.207 201 L C 2.141 178.981 176.870 -0.050 0.000 1.078 201 L CA 2.221 57.023 54.840 -0.063 0.000 0.749 201 L CB -0.692 41.313 42.059 -0.090 0.000 0.901 201 L HN 0.514 nan 8.230 nan 0.000 0.433 202 E N -0.852 119.312 120.200 -0.059 0.000 2.077 202 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 202 E C 2.069 178.649 176.600 -0.032 0.000 0.989 202 E CA 1.024 57.397 56.400 -0.045 0.000 0.800 202 E CB -0.500 29.171 29.700 -0.047 0.000 0.746 202 E HN 0.662 nan 8.360 nan 0.000 0.452 203 G N 1.341 110.123 108.800 -0.031 0.000 2.418 203 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.217 203 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.217 203 G C 1.543 176.434 174.900 -0.016 0.000 1.158 203 G CA 0.711 45.797 45.100 -0.024 0.000 0.771 203 G HN 0.179 nan 8.290 nan 0.000 0.545 204 L N 1.054 122.271 121.223 -0.011 0.000 2.046 204 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 204 L C 2.822 179.696 176.870 0.006 0.000 1.077 204 L CA 2.631 57.479 54.840 0.013 0.000 0.747 204 L CB -1.057 41.020 42.059 0.030 0.000 0.896 204 L HN 0.178 nan 8.230 nan 0.000 0.432 205 T N -0.257 114.290 114.554 -0.012 0.000 2.720 205 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 205 T C 2.000 176.690 174.700 -0.016 0.000 1.037 205 T CA 1.799 63.887 62.100 -0.019 0.000 1.144 205 T CB -0.194 68.658 68.868 -0.026 0.000 0.864 205 T HN 0.399 nan 8.240 nan 0.000 0.444 206 R N 0.468 120.959 120.500 -0.014 0.000 2.075 206 R HA 0.066 4.406 4.340 -0.000 0.000 0.226 206 R C 2.964 179.260 176.300 -0.007 0.000 1.114 206 R CA 1.176 57.268 56.100 -0.013 0.000 0.972 206 R CB -0.470 29.821 30.300 -0.014 0.000 0.869 206 R HN 0.225 nan 8.270 nan 0.000 0.437 207 S N 0.570 116.270 115.700 0.000 0.000 2.356 207 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 207 S C 2.044 176.655 174.600 0.018 0.000 1.032 207 S CA 1.279 59.484 58.200 0.010 0.000 1.005 207 S CB -0.111 63.099 63.200 0.017 0.000 0.867 207 S HN 0.433 nan 8.310 nan 0.000 0.449 208 A N 1.377 124.210 122.820 0.021 0.000 1.898 208 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 208 A C 2.439 180.025 177.584 0.004 0.000 1.181 208 A CA 1.833 53.882 52.037 0.019 0.000 0.620 208 A CB -1.385 17.621 19.000 0.011 0.000 0.819 208 A HN 0.705 nan 8.150 nan 0.000 0.442 209 A N -0.340 122.476 122.820 -0.007 0.000 1.892 209 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 209 A C 2.193 179.770 177.584 -0.012 0.000 1.188 209 A CA 1.910 53.938 52.037 -0.015 0.000 0.631 209 A CB -0.718 18.267 19.000 -0.025 0.000 0.822 209 A HN 0.725 nan 8.150 nan 0.000 0.447 210 L N -0.406 120.812 121.223 -0.009 0.000 2.027 210 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 210 L C 2.364 179.235 176.870 0.002 0.000 1.074 210 L CA 2.651 57.486 54.840 -0.007 0.000 0.745 210 L CB -0.421 41.635 42.059 -0.006 0.000 0.898 210 L HN 0.596 nan 8.230 nan 0.000 0.433 211 E N -0.787 119.419 120.200 0.010 0.000 2.152 211 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 211 E C 1.884 178.495 176.600 0.019 0.000 0.983 211 E CA 0.893 57.304 56.400 0.017 0.000 0.818 211 E CB -0.044 29.672 29.700 0.027 0.000 0.758 211 E HN 0.580 nan 8.360 nan 0.000 0.467 212 L N -0.068 121.166 121.223 0.019 0.000 2.592 212 L HA 0.260 4.600 4.340 -0.000 0.000 0.227 212 L C 2.205 179.090 176.870 0.024 0.000 1.127 212 L CA 0.177 55.032 54.840 0.025 0.000 0.884 212 L CB 0.029 42.108 42.059 0.034 0.000 1.065 212 L HN 0.143 nan 8.230 nan 0.000 0.457 213 A N 1.558 124.385 122.820 0.013 0.000 1.883 213 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 213 A C -0.012 177.584 177.584 0.019 0.000 1.186 213 A CA 1.585 53.627 52.037 0.008 0.000 0.624 213 A CB -1.631 17.363 19.000 -0.010 0.000 0.822 213 A HN 0.281 nan 8.150 nan 0.000 0.444 214 P HA -0.094 nan 4.420 nan 0.000 0.219 214 P C 0.915 178.234 177.300 0.032 0.000 1.146 214 P CA 0.843 63.957 63.100 0.023 0.000 0.808 214 P CB -0.085 31.626 31.700 0.019 0.000 0.779 215 L N -1.215 120.028 121.223 0.033 0.000 2.611 215 L HA 0.129 4.469 4.340 -0.000 0.000 0.229 215 L C 0.540 177.460 176.870 0.083 0.000 1.137 215 L CA 0.181 55.042 54.840 0.036 0.000 0.901 215 L CB -0.646 41.409 42.059 -0.007 0.000 1.098 215 L HN -0.016 nan 8.230 nan 0.000 0.456 216 Q N -0.349 119.504 119.800 0.087 0.000 2.494 216 Q HA -0.213 4.127 4.340 -0.000 0.000 0.266 216 Q C -0.040 176.064 176.000 0.173 0.000 1.053 216 Q CA 0.720 56.595 55.803 0.120 0.000 1.029 216 Q CB -1.927 26.896 28.738 0.141 0.000 1.423 216 Q HN 0.504 nan 8.270 nan 0.000 0.516 217 I N 1.778 122.430 120.570 0.138 0.000 2.312 217 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 217 I C 0.665 176.833 176.117 0.086 0.000 1.031 217 I CA -0.151 61.249 61.300 0.168 0.000 1.293 217 I CB 0.692 38.777 38.000 0.141 0.000 1.403 217 I HN -0.008 nan 8.210 nan 0.000 0.484 218 R N 5.307 125.853 120.500 0.078 0.000 2.357 218 R HA 0.617 4.957 4.340 -0.000 0.000 0.296 218 R C -1.022 175.269 176.300 -0.016 0.000 1.052 218 R CA -0.663 55.447 56.100 0.016 0.000 0.988 218 R CB 1.610 31.914 30.300 0.007 0.000 1.025 218 R HN 0.339 nan 8.270 nan 0.000 0.469 219 V N 3.497 123.392 119.914 -0.031 0.000 2.443 219 V HA 0.357 4.477 4.120 -0.000 0.000 0.293 219 V C -0.410 175.661 176.094 -0.039 0.000 1.021 219 V CA -0.907 61.364 62.300 -0.049 0.000 0.848 219 V CB 1.442 33.236 31.823 -0.049 0.000 0.998 219 V HN 0.785 nan 8.190 nan 0.000 0.424 220 N N 2.086 120.762 118.700 -0.040 0.000 2.629 220 N HA 0.748 5.488 4.740 -0.000 0.000 0.279 220 N C -0.340 175.155 175.510 -0.025 0.000 1.344 220 N CA -0.381 52.654 53.050 -0.025 0.000 0.789 220 N CB 2.852 41.331 38.487 -0.013 0.000 1.508 220 N HN 0.807 nan 8.380 nan 0.000 0.516 221 G N -0.419 108.372 108.800 -0.015 0.000 2.542 221 G HA2 0.580 4.540 3.960 -0.000 0.000 0.311 221 G HA3 0.580 4.540 3.960 -0.000 0.000 0.311 221 G C -1.267 173.631 174.900 -0.003 0.000 1.298 221 G CA -0.303 44.788 45.100 -0.016 0.000 0.973 221 G HN 0.250 nan 8.290 nan 0.000 0.487 222 V N 0.794 120.706 119.914 -0.005 0.000 2.444 222 V HA 0.748 4.868 4.120 -0.000 0.000 0.294 222 V C 0.452 176.545 176.094 -0.002 0.000 1.022 222 V CA -0.473 61.830 62.300 0.005 0.000 0.850 222 V CB 1.833 33.663 31.823 0.013 0.000 0.992 222 V HN 1.020 nan 8.190 nan 0.000 0.426 223 G N 5.983 114.784 108.800 0.001 0.000 2.671 223 G HA2 0.651 4.611 3.960 -0.000 0.000 0.318 223 G HA3 0.651 4.611 3.960 -0.000 0.000 0.318 223 G C -2.991 171.912 174.900 0.006 0.000 1.250 223 G CA -1.446 43.653 45.100 -0.003 0.000 1.028 223 G HN 0.485 nan 8.290 nan 0.000 0.501 224 P HA 0.226 nan 4.420 nan 0.000 0.274 224 P C 0.884 178.195 177.300 0.017 0.000 1.237 224 P CA -0.031 63.072 63.100 0.006 0.000 0.793 224 P CB 1.919 33.613 31.700 -0.010 0.000 0.977 225 G N 1.265 110.088 108.800 0.038 0.000 2.651 225 G HA2 0.260 4.219 3.960 -0.000 0.000 0.226 225 G HA3 0.260 4.219 3.960 -0.000 0.000 0.226 225 G C -0.489 174.446 174.900 0.059 0.000 1.542 225 G CA -0.071 45.090 45.100 0.102 0.000 0.868 225 G HN 0.384 nan 8.290 nan 0.000 0.588 226 L N 1.862 123.083 121.223 -0.004 0.000 2.372 226 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 226 L C -1.105 175.732 176.870 -0.054 0.000 0.989 226 L CA -0.362 54.438 54.840 -0.066 0.000 0.841 226 L CB 2.273 44.233 42.059 -0.165 0.000 1.225 226 L HN 0.082 nan 8.230 nan 0.000 0.414 227 S N 1.427 117.103 115.700 -0.039 0.000 2.605 227 S HA 0.409 4.879 4.470 -0.000 0.000 0.308 227 S C 0.087 174.689 174.600 0.004 0.000 1.113 227 S CA -0.635 57.556 58.200 -0.015 0.000 1.049 227 S CB 2.082 65.276 63.200 -0.011 0.000 1.001 227 S HN 0.423 nan 8.310 nan 0.000 0.480 228 V N 1.717 121.652 119.914 0.035 0.000 5.830 228 V HA -0.205 3.915 4.120 -0.000 0.000 0.274 228 V C 0.222 176.379 176.094 0.105 0.000 0.632 228 V CA 0.044 62.389 62.300 0.075 0.000 0.594 228 V CB -1.986 29.866 31.823 0.050 0.000 0.249 228 V HN 0.785 nan 8.190 nan 0.000 0.697 229 L N 2.618 123.933 121.223 0.154 0.000 2.540 229 L HA 0.367 4.707 4.340 -0.000 0.000 0.276 229 L C 0.727 177.791 176.870 0.324 0.000 1.212 229 L CA 0.690 55.655 54.840 0.209 0.000 0.893 229 L CB 1.190 43.351 42.059 0.170 0.000 1.138 229 L HN 0.531 nan 8.230 nan 0.000 0.491 230 V N 1.866 121.897 119.914 0.195 0.000 2.637 230 V HA 0.238 4.358 4.120 -0.000 0.000 0.296 230 V C 0.181 176.343 176.094 0.113 0.000 1.046 230 V CA -0.417 61.954 62.300 0.118 0.000 1.066 230 V CB 0.867 32.745 31.823 0.091 0.000 0.968 230 V HN 0.857 nan 8.190 nan 0.000 0.483 231 D N 2.071 122.402 120.400 -0.114 0.000 3.035 231 D HA 0.070 4.710 4.640 -0.000 0.000 0.290 231 D C -0.215 175.989 176.300 -0.160 0.000 1.360 231 D CA -0.354 53.459 54.000 -0.311 0.000 0.862 231 D CB 0.064 40.288 40.800 -0.961 0.000 1.078 231 D HN 0.783 nan 8.370 nan 0.000 0.487 232 D N 1.376 121.748 120.400 -0.046 0.000 2.741 232 D HA 0.212 4.852 4.640 -0.000 0.000 0.233 232 D C 0.639 176.945 176.300 0.010 0.000 1.160 232 D CA -0.279 53.706 54.000 -0.024 0.000 1.003 232 D CB 0.082 40.880 40.800 -0.004 0.000 1.064 232 D HN 0.425 nan 8.370 nan 0.000 0.503 233 M N -2.614 116.992 119.600 0.010 0.000 2.956 233 M HA 0.416 4.896 4.480 -0.000 0.000 0.272 233 M C -3.256 173.077 176.300 0.054 0.000 1.132 233 M CA -1.682 53.650 55.300 0.053 0.000 0.805 233 M CB 0.908 33.570 32.600 0.103 0.000 1.639 233 M HN -0.368 nan 8.290 nan 0.000 0.520 234 P HA 0.252 nan 4.420 nan 0.000 0.267 234 P C -2.197 175.175 177.300 0.121 0.000 1.200 234 P CA -0.613 62.532 63.100 0.074 0.000 0.772 234 P CB -0.177 31.569 31.700 0.076 0.000 0.855 235 P HA -0.296 nan 4.420 nan 0.000 0.215 235 P C 1.305 178.748 177.300 0.239 0.000 1.163 235 P CA 2.288 65.487 63.100 0.164 0.000 0.894 235 P CB -0.343 31.419 31.700 0.103 0.000 0.791 236 A N -0.718 122.195 122.820 0.155 0.000 1.892 236 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 236 A C 2.415 180.089 177.584 0.151 0.000 1.188 236 A CA 2.325 54.439 52.037 0.129 0.000 0.631 236 A CB -1.785 17.266 19.000 0.084 0.000 0.822 236 A HN 0.075 nan 8.150 nan 0.000 0.447 237 V N -2.332 117.692 119.914 0.182 0.000 2.407 237 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 237 V C 2.151 178.468 176.094 0.372 0.000 1.055 237 V CA 1.964 64.406 62.300 0.236 0.000 1.049 237 V CB -0.849 31.113 31.823 0.232 0.000 0.662 237 V HN 0.860 nan 8.190 nan 0.000 0.455 238 W N 1.291 122.672 121.300 0.135 0.000 2.381 238 W HA -0.156 4.504 4.660 -0.000 0.000 0.301 238 W C 2.469 179.048 176.519 0.101 0.000 1.205 238 W CA 1.870 59.280 57.345 0.108 0.000 1.285 238 W CB -0.135 29.351 29.460 0.045 0.000 1.133 238 W HN 0.271 nan 8.180 nan 0.000 0.521 239 E N 0.069 120.338 120.200 0.115 0.000 2.051 239 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 239 E C 2.407 178.938 176.600 -0.115 0.000 0.991 239 E CA 2.281 58.630 56.400 -0.085 0.000 0.799 239 E CB -1.210 28.525 29.700 0.059 0.000 0.748 239 E HN 0.205 nan 8.360 nan 0.000 0.449 240 G N -0.353 108.426 108.800 -0.035 0.000 2.553 240 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 240 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 240 G C 1.328 176.126 174.900 -0.170 0.000 1.195 240 G CA 1.517 46.558 45.100 -0.098 0.000 0.779 240 G HN 0.459 nan 8.290 nan 0.000 0.577 241 H N 0.026 119.020 119.070 -0.128 0.000 2.387 241 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 241 H C 2.885 178.027 175.328 -0.310 0.000 1.099 241 H CA 1.612 57.558 56.048 -0.170 0.000 1.315 241 H CB -0.014 29.667 29.762 -0.136 0.000 1.380 241 H HN 0.282 nan 8.280 nan 0.000 0.513 242 R N 0.071 120.395 120.500 -0.293 0.000 2.090 242 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 242 R C 2.050 178.188 176.300 -0.270 0.000 1.110 242 R CA 1.270 57.142 56.100 -0.380 0.000 0.973 242 R CB 0.027 29.982 30.300 -0.575 0.000 0.869 242 R HN 0.337 nan 8.270 nan 0.000 0.440 243 S N 0.319 115.897 115.700 -0.205 0.000 2.720 243 S HA 0.090 4.560 4.470 -0.000 0.000 0.222 243 S C 1.152 175.682 174.600 -0.118 0.000 0.958 243 S CA 0.278 58.395 58.200 -0.138 0.000 0.943 243 S CB 0.195 63.336 63.200 -0.098 0.000 0.779 243 S HN 0.056 nan 8.310 nan 0.000 0.526 244 K N 0.957 121.263 120.400 -0.156 0.000 2.334 244 K HA 0.300 4.620 4.320 -0.000 0.000 0.195 244 K C 0.212 176.751 176.600 -0.103 0.000 1.045 244 K CA 0.069 56.303 56.287 -0.089 0.000 1.004 244 K CB -0.204 32.289 32.500 -0.012 0.000 0.837 244 K HN 0.330 nan 8.250 nan 0.000 0.510 245 V N 4.668 124.425 119.914 -0.262 0.000 2.485 245 V HA -0.009 4.111 4.120 -0.000 0.000 0.287 245 V C -1.500 174.531 176.094 -0.105 0.000 1.022 245 V CA -0.631 61.536 62.300 -0.221 0.000 1.067 245 V CB 0.703 32.369 31.823 -0.262 0.000 0.967 245 V HN 0.049 nan 8.190 nan 0.000 0.479 246 P HA -0.062 nan 4.420 nan 0.000 0.215 246 P C 0.406 177.623 177.300 -0.138 0.000 1.157 246 P CA 0.442 63.499 63.100 -0.071 0.000 0.863 246 P CB 0.208 31.881 31.700 -0.044 0.000 0.787 247 L N -0.100 120.990 121.223 -0.222 0.000 2.295 247 L HA 0.190 4.530 4.340 -0.000 0.000 0.288 247 L C -0.263 176.281 176.870 -0.543 0.000 1.079 247 L CA -0.194 54.358 54.840 -0.481 0.000 0.830 247 L CB -1.101 40.601 42.059 -0.595 0.000 1.200 247 L HN 0.120 nan 8.230 nan 0.000 0.438 248 Y N 1.850 122.124 120.300 -0.043 0.000 4.526 248 Y HA -0.341 4.209 4.550 -0.000 0.000 0.313 248 Y C 1.077 176.936 175.900 -0.068 0.000 1.064 248 Y CA 0.571 58.641 58.100 -0.050 0.000 1.702 248 Y CB -2.206 36.226 38.460 -0.048 0.000 0.917 248 Y HN 0.695 nan 8.280 nan 0.000 0.414 249 Q N -0.311 119.495 119.800 0.010 0.000 2.468 249 Q HA -0.210 4.130 4.340 -0.000 0.000 0.289 249 Q C 0.235 176.185 176.000 -0.083 0.000 1.299 249 Q CA 1.683 57.454 55.803 -0.054 0.000 0.838 249 Q CB -1.128 27.585 28.738 -0.043 0.000 1.195 249 Q HN 0.842 nan 8.270 nan 0.000 0.456 250 R N -1.254 119.202 120.500 -0.074 0.000 2.716 250 R HA 0.595 4.935 4.340 -0.000 0.000 0.271 250 R C -1.488 174.742 176.300 -0.118 0.000 1.028 250 R CA -0.876 55.153 56.100 -0.119 0.000 0.883 250 R CB 1.048 31.317 30.300 -0.052 0.000 1.250 250 R HN 0.010 nan 8.270 nan 0.000 0.465 251 D N 1.130 121.439 120.400 -0.152 0.000 2.344 251 D HA 0.103 4.743 4.640 -0.000 0.000 0.244 251 D C -0.133 176.150 176.300 -0.028 0.000 1.134 251 D CA -0.346 53.592 54.000 -0.105 0.000 0.930 251 D CB 1.202 41.945 40.800 -0.094 0.000 1.175 251 D HN 0.623 nan 8.370 nan 0.000 0.437 252 S N -0.115 115.580 115.700 -0.009 0.000 2.632 252 S HA 0.378 4.848 4.470 -0.000 0.000 0.267 252 S C 0.361 174.969 174.600 0.014 0.000 1.276 252 S CA -0.713 57.497 58.200 0.016 0.000 0.998 252 S CB 0.808 64.023 63.200 0.024 0.000 0.953 252 S HN 0.673 nan 8.310 nan 0.000 0.547 253 S N 0.723 116.429 115.700 0.011 0.000 2.645 253 S HA 0.614 5.084 4.470 -0.000 0.000 0.266 253 S C 1.267 175.875 174.600 0.013 0.000 1.258 253 S CA -0.452 57.755 58.200 0.011 0.000 0.990 253 S CB 0.696 63.895 63.200 -0.001 0.000 0.967 253 S HN 1.306 nan 8.310 nan 0.000 0.556 254 A N 1.262 124.091 122.820 0.015 0.000 1.969 254 A HA 0.224 4.543 4.320 -0.000 0.000 0.218 254 A C 2.322 179.915 177.584 0.015 0.000 1.169 254 A CA 1.523 53.569 52.037 0.015 0.000 0.635 254 A CB -1.581 17.428 19.000 0.016 0.000 0.810 254 A HN 1.302 nan 8.150 nan 0.000 0.445 255 A N -0.055 122.772 122.820 0.013 0.000 1.898 255 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 255 A C 1.835 179.429 177.584 0.016 0.000 1.181 255 A CA 1.565 53.611 52.037 0.014 0.000 0.620 255 A CB -0.527 18.479 19.000 0.010 0.000 0.819 255 A HN 0.603 nan 8.150 nan 0.000 0.442 256 E N -0.574 119.634 120.200 0.014 0.000 2.209 256 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 256 E C 1.743 178.358 176.600 0.024 0.000 0.993 256 E CA 1.293 57.706 56.400 0.020 0.000 0.819 256 E CB -0.109 29.607 29.700 0.027 0.000 0.745 256 E HN 0.480 nan 8.360 nan 0.000 0.477 257 V N 0.071 119.998 119.914 0.022 0.000 2.581 257 V HA -0.152 3.968 4.120 -0.000 0.000 0.240 257 V C 2.332 178.441 176.094 0.025 0.000 1.054 257 V CA 1.323 63.636 62.300 0.022 0.000 1.076 257 V CB -0.068 31.765 31.823 0.015 0.000 0.748 257 V HN 0.321 nan 8.190 nan 0.000 0.474 258 S N 0.289 116.002 115.700 0.022 0.000 2.400 258 S HA -0.276 4.194 4.470 -0.000 0.000 0.232 258 S C 1.587 176.208 174.600 0.034 0.000 1.025 258 S CA 1.827 60.041 58.200 0.023 0.000 0.993 258 S CB -0.588 62.623 63.200 0.019 0.000 0.808 258 S HN 0.557 nan 8.310 nan 0.000 0.478 259 D N 1.316 121.739 120.400 0.039 0.000 2.178 259 D HA -0.025 4.614 4.640 -0.000 0.000 0.201 259 D C 2.056 178.409 176.300 0.088 0.000 0.980 259 D CA 0.992 55.025 54.000 0.056 0.000 0.842 259 D CB -0.374 40.450 40.800 0.040 0.000 0.948 259 D HN 0.392 nan 8.370 nan 0.000 0.472 260 V N 0.505 120.464 119.914 0.076 0.000 2.323 260 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 260 V C 2.675 178.850 176.094 0.135 0.000 1.041 260 V CA 0.876 63.242 62.300 0.110 0.000 1.025 260 V CB -0.442 31.421 31.823 0.067 0.000 0.656 260 V HN 0.046 nan 8.190 nan 0.000 0.451 261 V N 0.053 120.010 119.914 0.072 0.000 2.287 261 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 261 V C 2.362 178.473 176.094 0.029 0.000 1.053 261 V CA 1.807 64.129 62.300 0.037 0.000 1.027 261 V CB -0.649 31.177 31.823 0.005 0.000 0.646 261 V HN 0.376 nan 8.190 nan 0.000 0.447 262 I N -0.344 120.252 120.570 0.044 0.000 2.226 262 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 262 I C 2.238 178.402 176.117 0.077 0.000 1.100 262 I CA 1.343 62.664 61.300 0.035 0.000 1.374 262 I CB -1.309 36.725 38.000 0.056 0.000 1.057 262 I HN 0.381 nan 8.210 nan 0.000 0.413 263 F N 1.249 121.204 119.950 0.008 0.000 2.134 263 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 263 F C 2.257 178.069 175.800 0.020 0.000 1.097 263 F CA 1.531 59.542 58.000 0.018 0.000 1.264 263 F CB -0.408 38.603 39.000 0.018 0.000 1.001 263 F HN -0.043 nan 8.300 nan 0.000 0.479 264 L N -0.667 120.528 121.223 -0.047 0.000 2.265 264 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 264 L C 2.276 179.040 176.870 -0.176 0.000 1.117 264 L CA 0.752 55.504 54.840 -0.147 0.000 0.782 264 L CB -0.801 41.268 42.059 0.018 0.000 0.914 264 L HN 0.323 nan 8.230 nan 0.000 0.441 265 C N -1.021 118.201 119.300 -0.130 0.000 2.533 265 C HA 0.037 4.497 4.460 -0.000 0.000 0.272 265 C C 1.870 176.819 174.990 -0.070 0.000 1.371 265 C CA -0.144 58.823 59.018 -0.085 0.000 1.758 265 C CB -0.706 26.978 27.740 -0.093 0.000 1.972 265 C HN 0.571 nan 8.230 nan 0.000 0.522 266 S N 1.445 117.055 115.700 -0.150 0.000 2.579 266 S HA 0.103 4.573 4.470 -0.000 0.000 0.275 266 S C 1.212 175.719 174.600 -0.156 0.000 1.345 266 S CA 0.435 58.561 58.200 -0.124 0.000 1.031 266 S CB 0.826 63.940 63.200 -0.145 0.000 0.892 266 S HN 0.613 nan 8.310 nan 0.000 0.529 267 S N 1.951 117.602 115.700 -0.081 0.000 2.440 267 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 267 S C 1.463 176.018 174.600 -0.075 0.000 1.010 267 S CA 1.031 59.194 58.200 -0.063 0.000 0.972 267 S CB -0.541 62.636 63.200 -0.038 0.000 0.774 267 S HN 0.801 nan 8.310 nan 0.000 0.501 268 K N 1.300 121.633 120.400 -0.111 0.000 2.283 268 K HA 0.191 4.510 4.320 -0.000 0.000 0.202 268 K C 1.643 178.160 176.600 -0.139 0.000 1.048 268 K CA 0.968 57.209 56.287 -0.078 0.000 0.948 268 K CB -0.278 32.226 32.500 0.007 0.000 0.742 268 K HN 0.537 nan 8.250 nan 0.000 0.458 269 A N 0.921 123.548 122.820 -0.321 0.000 2.460 269 A HA 0.029 4.349 4.320 -0.000 0.000 0.258 269 A C 1.187 178.722 177.584 -0.082 0.000 1.300 269 A CA -0.220 51.648 52.037 -0.281 0.000 0.913 269 A CB -0.300 18.339 19.000 -0.603 0.000 1.031 269 A HN 0.314 nan 8.150 nan 0.000 0.512 270 K N -1.718 118.668 120.400 -0.025 0.000 2.519 270 K HA -0.126 4.194 4.320 -0.000 0.000 0.196 270 K C 1.041 177.706 176.600 0.108 0.000 1.041 270 K CA 1.318 57.624 56.287 0.033 0.000 0.954 270 K CB -0.366 32.157 32.500 0.039 0.000 0.774 270 K HN 0.408 nan 8.250 nan 0.000 0.480 271 Y N 1.346 121.640 120.300 -0.009 0.000 2.458 271 Y HA 0.338 4.888 4.550 -0.000 0.000 0.254 271 Y C 0.223 176.131 175.900 0.014 0.000 1.120 271 Y CA -0.939 57.166 58.100 0.009 0.000 1.282 271 Y CB 0.565 39.036 38.460 0.017 0.000 1.109 271 Y HN -0.098 nan 8.280 nan 0.000 0.526 272 I N 0.713 121.312 120.570 0.047 0.000 2.395 272 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 272 I C 0.165 176.255 176.117 -0.046 0.000 1.023 272 I CA 0.187 61.491 61.300 0.007 0.000 1.350 272 I CB 1.148 39.179 38.000 0.051 0.000 1.409 272 I HN -0.095 nan 8.210 nan 0.000 0.507 273 T N 3.475 117.989 114.554 -0.065 0.000 3.047 273 T HA 0.488 4.838 4.350 -0.000 0.000 0.340 273 T C 0.217 174.888 174.700 -0.049 0.000 1.421 273 T CA 0.198 62.262 62.100 -0.060 0.000 1.090 273 T CB 1.272 70.093 68.868 -0.079 0.000 1.292 273 T HN 0.997 nan 8.240 nan 0.000 0.480 274 G N 2.414 111.193 108.800 -0.035 0.000 2.153 274 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.252 274 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.252 274 G C 0.243 175.132 174.900 -0.018 0.000 0.994 274 G CA 1.097 46.180 45.100 -0.027 0.000 0.698 274 G HN 1.518 nan 8.290 nan 0.000 0.521 275 T N -2.368 112.179 114.554 -0.012 0.000 2.912 275 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 275 T C 0.010 174.711 174.700 0.001 0.000 1.030 275 T CA -0.261 61.838 62.100 -0.001 0.000 1.020 275 T CB 2.325 71.200 68.868 0.011 0.000 1.056 275 T HN 0.620 nan 8.240 nan 0.000 0.480 276 C N 3.236 122.537 119.300 0.001 0.000 2.322 276 C HA 0.686 5.146 4.460 -0.000 0.000 0.324 276 C C -0.001 174.995 174.990 0.009 0.000 1.284 276 C CA -0.704 58.315 59.018 0.000 0.000 1.606 276 C CB 0.332 28.066 27.740 -0.010 0.000 2.251 276 C HN 0.802 nan 8.230 nan 0.000 0.502 277 V N 4.877 124.801 119.914 0.017 0.000 2.347 277 V HA 0.269 4.388 4.120 -0.000 0.000 0.280 277 V C 0.217 176.320 176.094 0.016 0.000 1.021 277 V CA -0.522 61.791 62.300 0.023 0.000 0.847 277 V CB 0.842 32.691 31.823 0.043 0.000 0.990 277 V HN 0.769 nan 8.190 nan 0.000 0.444 278 K N 3.377 123.783 120.400 0.011 0.000 2.368 278 K HA 0.419 4.739 4.320 -0.000 0.000 0.282 278 K C -0.603 176.005 176.600 0.014 0.000 1.035 278 K CA -0.213 56.080 56.287 0.010 0.000 0.973 278 K CB 1.348 33.852 32.500 0.007 0.000 0.957 278 K HN 0.483 nan 8.250 nan 0.000 0.474 279 V N 4.236 124.160 119.914 0.018 0.000 2.313 279 V HA 0.044 4.163 4.120 -0.000 0.000 0.262 279 V C -0.218 175.891 176.094 0.026 0.000 1.011 279 V CA -0.454 61.858 62.300 0.020 0.000 0.858 279 V CB 0.366 32.201 31.823 0.021 0.000 1.104 279 V HN 0.888 nan 8.190 nan 0.000 0.456 280 D N 1.238 121.656 120.400 0.030 0.000 2.525 280 D HA 0.143 4.783 4.640 -0.000 0.000 0.231 280 D C 1.337 177.661 176.300 0.041 0.000 1.216 280 D CA 0.417 54.448 54.000 0.052 0.000 0.813 280 D CB 0.674 41.526 40.800 0.086 0.000 1.108 280 D HN 0.598 nan 8.370 nan 0.000 0.524 281 G N 0.689 109.491 108.800 0.004 0.000 2.258 281 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.274 281 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.274 281 G C 1.243 176.117 174.900 -0.044 0.000 1.021 281 G CA 0.757 45.827 45.100 -0.051 0.000 0.798 281 G HN 1.434 nan 8.290 nan 0.000 0.507 282 G N -2.014 106.787 108.800 0.002 0.000 2.143 282 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 282 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 282 G C 0.925 175.879 174.900 0.089 0.000 0.981 282 G CA 1.101 46.210 45.100 0.016 0.000 0.665 282 G HN 1.328 nan 8.290 nan 0.000 0.528 283 Y N 2.582 122.853 120.300 -0.048 0.000 2.165 283 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 283 Y C 2.871 178.753 175.900 -0.030 0.000 1.155 283 Y CA 2.221 60.298 58.100 -0.039 0.000 1.164 283 Y CB -0.657 37.783 38.460 -0.034 0.000 0.978 283 Y HN 0.640 nan 8.280 nan 0.000 0.513 284 S N -0.550 115.136 115.700 -0.023 0.000 2.500 284 S HA -0.134 4.336 4.470 -0.000 0.000 0.239 284 S C 1.745 176.296 174.600 -0.083 0.000 0.989 284 S CA 1.218 59.351 58.200 -0.111 0.000 0.951 284 S CB -0.931 62.230 63.200 -0.065 0.000 0.759 284 S HN 0.488 nan 8.310 nan 0.000 0.523 285 L N 2.073 123.273 121.223 -0.038 0.000 2.599 285 L HA 0.141 4.481 4.340 -0.000 0.000 0.230 285 L C 1.381 178.232 176.870 -0.031 0.000 1.141 285 L CA 0.298 55.120 54.840 -0.030 0.000 0.877 285 L CB -1.003 41.047 42.059 -0.015 0.000 1.009 285 L HN 0.431 nan 8.230 nan 0.000 0.447 286 T N -0.543 113.986 114.554 -0.042 0.000 2.847 286 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 286 T C 0.026 174.691 174.700 -0.057 0.000 0.984 286 T CA -0.758 61.325 62.100 -0.028 0.000 0.988 286 T CB 1.678 70.562 68.868 0.027 0.000 1.040 286 T HN 0.345 nan 8.240 nan 0.000 0.528 287 R N -0.407 120.072 120.500 -0.034 0.000 2.739 287 R HA 0.771 5.111 4.340 -0.000 0.000 0.271 287 R C -0.546 175.741 176.300 -0.021 0.000 1.010 287 R CA -1.257 54.821 56.100 -0.036 0.000 0.897 287 R CB 1.148 31.432 30.300 -0.027 0.000 1.236 287 R HN 0.796 nan 8.270 nan 0.000 0.466 288 A N 0.000 122.808 122.820 -0.020 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 288 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486