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 1w0c_1_A DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPVS GADGSAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRNDXXX XXXXVGDREA 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 0.000 175.924 176.094 -0.283 0.000 1.182 6 V CA 0.000 62.151 62.300 -0.248 0.000 1.235 6 V CB 0.000 31.720 31.823 -0.171 0.000 1.184 7 P HA 0.384 nan 4.420 nan 0.000 0.271 7 P C -0.790 176.383 177.300 -0.211 0.000 1.218 7 P CA 0.513 63.403 63.100 -0.350 0.000 0.780 7 P CB 1.393 32.687 31.700 -0.677 0.000 0.901 8 V N 1.877 121.767 119.914 -0.039 0.000 2.495 8 V HA 0.632 4.757 4.120 0.009 0.000 0.298 8 V C 0.228 176.410 176.094 0.145 0.000 1.031 8 V CA -0.696 61.578 62.300 -0.044 0.000 0.871 8 V CB 1.496 33.250 31.823 -0.115 0.000 0.988 8 V HN 0.809 nan 8.190 nan 0.000 0.432 9 A N 4.719 127.592 122.820 0.088 0.000 2.342 9 A HA 0.863 5.188 4.320 0.009 0.000 0.323 9 A C -1.183 176.454 177.584 0.088 0.000 1.125 9 A CA -0.553 51.510 52.037 0.043 0.000 0.785 9 A CB 1.385 20.292 19.000 -0.155 0.000 1.221 9 A HN 0.819 nan 8.150 nan 0.000 0.463 10 L N 3.395 124.691 121.223 0.121 0.000 2.282 10 L HA 0.713 5.058 4.340 0.009 0.000 0.288 10 L C -1.070 175.846 176.870 0.077 0.000 1.033 10 L CA -0.182 54.739 54.840 0.135 0.000 0.807 10 L CB 1.503 43.667 42.059 0.174 0.000 1.209 10 L HN 0.375 nan 8.230 nan 0.000 0.423 11 V N 4.002 123.973 119.914 0.094 0.000 2.443 11 V HA 0.457 4.582 4.120 0.009 0.000 0.293 11 V C 0.217 176.391 176.094 0.134 0.000 1.021 11 V CA -0.420 61.925 62.300 0.074 0.000 0.848 11 V CB 1.686 33.547 31.823 0.064 0.000 0.998 11 V HN 0.896 nan 8.190 nan 0.000 0.424 12 T N 0.689 115.298 114.554 0.092 0.000 2.904 12 T HA 0.528 4.883 4.350 0.009 0.000 0.290 12 T C 1.060 175.929 174.700 0.282 0.000 1.018 12 T CA 0.325 62.519 62.100 0.156 0.000 1.075 12 T CB 1.361 70.144 68.868 -0.142 0.000 0.986 12 T HN 1.937 nan 8.240 nan 0.000 0.523 13 G N 0.851 109.962 108.800 0.518 0.000 2.366 13 G HA2 -0.030 3.935 3.960 0.009 0.000 0.299 13 G HA3 -0.030 3.935 3.960 0.009 0.000 0.299 13 G C 0.715 175.725 174.900 0.183 0.000 1.020 13 G CA 0.052 45.321 45.100 0.283 0.000 1.026 13 G HN 1.503 nan 8.290 nan 0.000 0.512 14 A N -0.851 122.080 122.820 0.184 0.000 2.251 14 A HA 0.662 4.987 4.320 0.009 0.000 0.209 14 A C 2.456 180.090 177.584 0.084 0.000 1.187 14 A CA 1.355 53.467 52.037 0.125 0.000 0.823 14 A CB -0.126 18.954 19.000 0.133 0.000 0.846 14 A HN 1.741 nan 8.150 nan 0.000 0.486 15 A N -0.126 122.744 122.820 0.083 0.000 1.968 15 A HA 0.100 4.425 4.320 0.009 0.000 0.217 15 A C 1.108 178.704 177.584 0.019 0.000 1.169 15 A CA 0.982 53.038 52.037 0.032 0.000 0.638 15 A CB 0.041 19.049 19.000 0.013 0.000 0.812 15 A HN 0.437 nan 8.150 nan 0.000 0.446 16 K N -2.447 117.975 120.400 0.038 0.000 2.495 16 K HA 0.567 4.893 4.320 0.009 0.000 0.268 16 K C -0.159 176.462 176.600 0.034 0.000 1.008 16 K CA -1.016 55.288 56.287 0.029 0.000 0.882 16 K CB 1.821 34.340 32.500 0.032 0.000 1.443 16 K HN 0.227 nan 8.250 nan 0.000 0.447 17 R N -0.440 120.077 120.500 0.028 0.000 3.835 17 R HA -0.297 4.048 4.340 0.009 0.000 0.455 17 R C 1.642 177.958 176.300 0.027 0.000 0.241 17 R CA 1.544 57.661 56.100 0.028 0.000 1.439 17 R CB -1.664 28.656 30.300 0.033 0.000 0.987 17 R HN 0.558 nan 8.270 nan 0.000 0.570 18 L N 0.166 121.404 121.223 0.026 0.000 2.042 18 L HA -0.147 4.198 4.340 0.009 0.000 0.210 18 L C 2.544 179.430 176.870 0.028 0.000 1.076 18 L CA 2.034 56.888 54.840 0.023 0.000 0.749 18 L CB -1.022 41.046 42.059 0.016 0.000 0.893 18 L HN 0.872 nan 8.230 nan 0.000 0.432 19 G N -0.333 108.490 108.800 0.040 0.000 2.418 19 G HA2 -0.265 3.700 3.960 0.009 0.000 0.217 19 G HA3 -0.265 3.700 3.960 0.009 0.000 0.217 19 G C 1.815 176.741 174.900 0.044 0.000 1.158 19 G CA 0.453 45.583 45.100 0.050 0.000 0.771 19 G HN 0.231 nan 8.290 nan 0.000 0.545 20 R N 0.283 120.805 120.500 0.037 0.000 2.073 20 R HA -0.071 4.275 4.340 0.009 0.000 0.234 20 R C 2.723 179.035 176.300 0.021 0.000 1.134 20 R CA 1.744 57.859 56.100 0.026 0.000 0.952 20 R CB -0.646 29.664 30.300 0.017 0.000 0.850 20 R HN 0.353 nan 8.270 nan 0.000 0.433 21 S N 0.412 116.125 115.700 0.021 0.000 2.370 21 S HA -0.115 4.361 4.470 0.009 0.000 0.226 21 S C 1.998 176.611 174.600 0.021 0.000 1.033 21 S CA 1.352 59.564 58.200 0.021 0.000 1.011 21 S CB -0.185 63.028 63.200 0.020 0.000 0.852 21 S HN 0.330 nan 8.310 nan 0.000 0.457 22 I N 1.361 121.941 120.570 0.017 0.000 2.179 22 I HA -0.207 3.968 4.170 0.009 0.000 0.242 22 I C 2.708 178.827 176.117 0.003 0.000 1.088 22 I CA 1.185 62.488 61.300 0.005 0.000 1.357 22 I CB -0.505 37.494 38.000 -0.001 0.000 1.051 22 I HN 0.346 nan 8.210 nan 0.000 0.409 23 A N 0.368 123.199 122.820 0.019 0.000 1.877 23 A HA -0.246 4.079 4.320 0.009 0.000 0.216 23 A C 2.218 179.835 177.584 0.055 0.000 1.186 23 A CA 1.852 53.908 52.037 0.032 0.000 0.620 23 A CB -0.638 18.385 19.000 0.039 0.000 0.822 23 A HN 0.446 nan 8.150 nan 0.000 0.443 24 E N -0.802 119.422 120.200 0.040 0.000 2.051 24 E HA -0.113 4.242 4.350 0.009 0.000 0.192 24 E C 2.180 178.839 176.600 0.097 0.000 0.991 24 E CA 0.812 57.244 56.400 0.054 0.000 0.799 24 E CB -0.389 29.326 29.700 0.025 0.000 0.748 24 E HN 0.610 nan 8.360 nan 0.000 0.449 25 G N 1.197 110.035 108.800 0.063 0.000 2.421 25 G HA2 -0.248 3.717 3.960 0.009 0.000 0.216 25 G HA3 -0.248 3.717 3.960 0.009 0.000 0.216 25 G C 1.581 176.525 174.900 0.072 0.000 1.171 25 G CA 0.543 45.680 45.100 0.061 0.000 0.775 25 G HN 0.080 nan 8.290 nan 0.000 0.543 26 L N -0.494 120.750 121.223 0.034 0.000 2.046 26 L HA -0.131 4.214 4.340 0.009 0.000 0.208 26 L C 2.691 179.672 176.870 0.184 0.000 1.077 26 L CA 1.407 56.249 54.840 0.003 0.000 0.747 26 L CB -0.536 41.393 42.059 -0.217 0.000 0.896 26 L HN 0.320 nan 8.230 nan 0.000 0.432 27 H N 0.272 119.383 119.070 0.068 0.000 2.387 27 H HA -0.166 4.397 4.556 0.011 0.000 0.299 27 H C 2.051 177.418 175.328 0.064 0.000 1.099 27 H CA 1.576 57.665 56.048 0.069 0.000 1.315 27 H CB 0.351 30.136 29.762 0.038 0.000 1.380 27 H HN 0.354 nan 8.280 nan 0.000 0.513 28 A N 0.835 123.748 122.820 0.155 0.000 2.067 28 A HA -0.087 4.238 4.320 0.009 0.000 0.219 28 A C 2.011 179.618 177.584 0.039 0.000 1.158 28 A CA 1.122 53.212 52.037 0.089 0.000 0.661 28 A CB -0.053 19.007 19.000 0.099 0.000 0.801 28 A HN 0.373 nan 8.150 nan 0.000 0.452 29 E N -1.304 118.944 120.200 0.079 0.000 2.479 29 E HA 0.205 4.560 4.350 0.009 0.000 0.193 29 E C 1.139 177.725 176.600 -0.024 0.000 1.049 29 E CA 0.676 57.122 56.400 0.076 0.000 0.870 29 E CB 0.125 29.938 29.700 0.189 0.000 0.944 29 E HN 0.761 nan 8.360 nan 0.000 0.492 30 G N 0.704 109.450 108.800 -0.090 0.000 2.184 30 G HA2 -0.250 3.716 3.960 0.009 0.000 0.206 30 G HA3 -0.250 3.716 3.960 0.009 0.000 0.206 30 G C -0.144 174.583 174.900 -0.287 0.000 0.995 30 G CA -0.442 44.525 45.100 -0.223 0.000 0.651 30 G HN 0.200 nan 8.290 nan 0.000 0.511 31 Y N 1.441 121.613 120.300 -0.212 0.000 2.411 31 Y HA 0.507 5.059 4.550 0.004 0.000 0.333 31 Y C 1.085 176.817 175.900 -0.280 0.000 1.186 31 Y CA 0.465 58.438 58.100 -0.213 0.000 1.381 31 Y CB 1.054 39.436 38.460 -0.130 0.000 1.273 31 Y HN 0.438 nan 8.280 nan 0.000 0.546 32 A N 3.124 125.777 122.820 -0.278 0.000 2.363 32 A HA 0.576 4.901 4.320 0.009 0.000 0.270 32 A C -0.882 176.464 177.584 -0.398 0.000 1.121 32 A CA -0.509 51.203 52.037 -0.542 0.000 0.800 32 A CB 0.192 18.354 19.000 -1.396 0.000 1.052 32 A HN 0.530 nan 8.150 nan 0.000 0.493 33 V N 2.282 122.096 119.914 -0.167 0.000 2.444 33 V HA 0.237 4.362 4.120 0.009 0.000 0.294 33 V C -0.163 176.071 176.094 0.233 0.000 1.022 33 V CA -0.699 61.630 62.300 0.049 0.000 0.850 33 V CB 1.272 33.165 31.823 0.115 0.000 0.992 33 V HN 1.008 nan 8.190 nan 0.000 0.426 34 C N 7.652 127.122 119.300 0.284 0.000 2.322 34 C HA 0.523 4.989 4.460 0.009 0.000 0.343 34 C C 0.263 175.387 174.990 0.224 0.000 1.190 34 C CA -0.621 58.592 59.018 0.326 0.000 1.704 34 C CB -1.534 26.410 27.740 0.341 0.000 2.293 34 C HN 0.780 nan 8.230 nan 0.000 0.523 35 L N 7.970 129.316 121.223 0.206 0.000 2.283 35 L HA 0.335 4.680 4.340 0.009 0.000 0.287 35 L C 0.859 177.876 176.870 0.246 0.000 1.073 35 L CA 0.052 55.006 54.840 0.191 0.000 0.822 35 L CB -0.018 42.127 42.059 0.143 0.000 1.186 35 L HN 0.703 nan 8.230 nan 0.000 0.436 36 H N 4.892 124.056 119.070 0.157 0.000 2.481 36 H HA 0.385 4.945 4.556 0.008 0.000 0.339 36 H C -1.404 174.058 175.328 0.223 0.000 1.131 36 H CA -0.361 55.770 56.048 0.137 0.000 1.301 36 H CB 1.474 31.279 29.762 0.072 0.000 1.476 36 H HN 0.582 nan 8.280 nan 0.000 0.529 37 Y N 1.978 121.823 120.300 -0.757 0.000 2.597 37 Y HA 0.264 4.818 4.550 0.008 0.000 0.340 37 Y C 0.027 175.665 175.900 -0.438 0.000 1.097 37 Y CA -0.904 56.899 58.100 -0.494 0.000 1.037 37 Y CB 1.147 39.505 38.460 -0.170 0.000 1.305 37 Y HN 0.719 nan 8.280 nan 0.000 0.463 38 H N 0.684 119.648 119.070 -0.176 0.000 2.317 38 H HA 0.380 4.941 4.556 0.008 0.000 0.291 38 H C 0.952 176.352 175.328 0.119 0.000 0.999 38 H CA 0.045 56.033 56.048 -0.101 0.000 1.336 38 H CB 0.692 30.469 29.762 0.025 0.000 1.485 38 H HN 0.615 nan 8.280 nan 0.000 0.597 39 R N 0.502 121.022 120.500 0.034 0.000 2.225 39 R HA 0.198 4.543 4.340 0.009 0.000 0.194 39 R C 0.452 176.779 176.300 0.044 0.000 0.957 39 R CA 0.195 56.249 56.100 -0.078 0.000 1.042 39 R CB 0.510 30.743 30.300 -0.113 0.000 1.004 39 R HN 0.070 nan 8.270 nan 0.000 0.509 40 S N 1.633 117.393 115.700 0.100 0.000 3.548 40 S HA 0.288 4.763 4.470 0.009 0.000 0.195 40 S C 1.035 175.486 174.600 -0.248 0.000 1.432 40 S CA -0.067 58.117 58.200 -0.025 0.000 1.087 40 S CB 0.925 64.126 63.200 0.001 0.000 1.337 40 S HN 0.270 nan 8.310 nan 0.000 0.505 41 A N 2.418 125.057 122.820 -0.302 0.000 1.877 41 A HA -0.004 4.321 4.320 0.009 0.000 0.216 41 A C 2.332 179.659 177.584 -0.428 0.000 1.186 41 A CA 1.685 53.344 52.037 -0.630 0.000 0.620 41 A CB -1.001 17.853 19.000 -0.243 0.000 0.822 41 A HN 0.701 nan 8.150 nan 0.000 0.443 42 A N -0.160 122.525 122.820 -0.225 0.000 1.883 42 A HA -0.178 4.147 4.320 0.009 0.000 0.217 42 A C 1.873 179.369 177.584 -0.147 0.000 1.186 42 A CA 2.020 53.966 52.037 -0.151 0.000 0.624 42 A CB -0.590 18.353 19.000 -0.094 0.000 0.822 42 A HN 0.536 nan 8.150 nan 0.000 0.444 43 E N -0.081 120.035 120.200 -0.140 0.000 2.204 43 E HA 0.068 4.423 4.350 0.009 0.000 0.194 43 E C 2.083 178.610 176.600 -0.121 0.000 0.989 43 E CA 1.069 57.407 56.400 -0.103 0.000 0.824 43 E CB -0.310 29.350 29.700 -0.066 0.000 0.756 43 E HN 0.611 nan 8.360 nan 0.000 0.477 44 A N 1.161 123.854 122.820 -0.212 0.000 1.874 44 A HA -0.117 4.208 4.320 0.009 0.000 0.214 44 A C 1.821 179.311 177.584 -0.158 0.000 1.189 44 A CA 1.103 53.019 52.037 -0.202 0.000 0.615 44 A CB -0.323 18.444 19.000 -0.387 0.000 0.830 44 A HN 0.120 nan 8.150 nan 0.000 0.443 45 N N 0.895 119.470 118.700 -0.208 0.000 2.166 45 N HA -0.134 4.611 4.740 0.009 0.000 0.186 45 N C 1.884 177.346 175.510 -0.080 0.000 1.019 45 N CA 1.546 54.523 53.050 -0.122 0.000 0.856 45 N CB -0.598 37.814 38.487 -0.125 0.000 0.993 45 N HN 0.466 nan 8.380 nan 0.000 0.426 46 A N 1.294 124.063 122.820 -0.084 0.000 1.908 46 A HA -0.122 4.203 4.320 0.009 0.000 0.218 46 A C 2.272 179.825 177.584 -0.052 0.000 1.181 46 A CA 1.143 53.144 52.037 -0.060 0.000 0.627 46 A CB -0.751 18.214 19.000 -0.058 0.000 0.818 46 A HN 0.253 nan 8.150 nan 0.000 0.445 47 L N -0.345 120.844 121.223 -0.056 0.000 2.056 47 L HA -0.076 4.270 4.340 0.009 0.000 0.207 47 L C 2.564 179.401 176.870 -0.055 0.000 1.078 47 L CA 2.588 57.397 54.840 -0.052 0.000 0.749 47 L CB -0.760 41.275 42.059 -0.041 0.000 0.901 47 L HN 0.334 nan 8.230 nan 0.000 0.433 48 S N -0.685 114.993 115.700 -0.038 0.000 2.370 48 S HA -0.193 4.282 4.470 0.009 0.000 0.226 48 S C 2.168 176.758 174.600 -0.017 0.000 1.033 48 S CA 1.266 59.456 58.200 -0.016 0.000 1.011 48 S CB -0.501 62.702 63.200 0.005 0.000 0.852 48 S HN 0.672 nan 8.310 nan 0.000 0.457 49 A N 0.379 123.186 122.820 -0.022 0.000 1.933 49 A HA -0.067 4.258 4.320 0.009 0.000 0.218 49 A C 2.373 179.945 177.584 -0.020 0.000 1.175 49 A CA 2.272 54.301 52.037 -0.014 0.000 0.628 49 A CB -1.545 17.444 19.000 -0.017 0.000 0.814 49 A HN 0.580 nan 8.150 nan 0.000 0.444 50 T N 0.578 115.108 114.554 -0.041 0.000 2.674 50 T HA -0.102 4.253 4.350 0.009 0.000 0.265 50 T C 1.832 176.483 174.700 -0.081 0.000 1.039 50 T CA 1.584 63.653 62.100 -0.052 0.000 1.150 50 T CB -0.427 68.404 68.868 -0.062 0.000 0.864 50 T HN 0.392 nan 8.240 nan 0.000 0.427 51 L N 1.132 122.258 121.223 -0.162 0.000 2.046 51 L HA -0.107 4.238 4.340 0.009 0.000 0.208 51 L C 2.563 179.403 176.870 -0.050 0.000 1.077 51 L CA 1.040 55.673 54.840 -0.345 0.000 0.747 51 L CB -0.697 41.025 42.059 -0.562 0.000 0.896 51 L HN 0.229 nan 8.230 nan 0.000 0.432 52 N N 0.392 119.105 118.700 0.021 0.000 2.244 52 N HA -0.114 4.631 4.740 0.009 0.000 0.183 52 N C 1.881 177.437 175.510 0.076 0.000 1.016 52 N CA 1.418 54.522 53.050 0.091 0.000 0.866 52 N CB -0.113 38.423 38.487 0.083 0.000 0.980 52 N HN 0.314 nan 8.380 nan 0.000 0.430 53 A N 1.471 124.317 122.820 0.042 0.000 1.930 53 A HA -0.069 4.256 4.320 0.009 0.000 0.217 53 A C 2.232 179.849 177.584 0.055 0.000 1.175 53 A CA 0.926 52.986 52.037 0.039 0.000 0.627 53 A CB -0.267 18.744 19.000 0.019 0.000 0.815 53 A HN 0.220 nan 8.150 nan 0.000 0.443 54 R N -1.521 119.021 120.500 0.070 0.000 2.115 54 R HA 0.048 4.393 4.340 0.009 0.000 0.226 54 R C 0.845 177.222 176.300 0.128 0.000 1.100 54 R CA 1.130 57.293 56.100 0.105 0.000 0.980 54 R CB 0.008 30.400 30.300 0.154 0.000 0.875 54 R HN 0.396 nan 8.270 nan 0.000 0.445 55 R N 0.576 121.173 120.500 0.162 0.000 2.549 55 R HA 0.240 4.585 4.340 0.009 0.000 0.291 55 R C -2.918 173.473 176.300 0.150 0.000 1.164 55 R CA -1.850 54.333 56.100 0.138 0.000 0.973 55 R CB 1.731 32.100 30.300 0.114 0.000 1.210 55 R HN -0.174 nan 8.270 nan 0.000 0.422 56 P HA 0.013 nan 4.420 nan 0.000 0.266 56 P C -0.653 176.755 177.300 0.178 0.000 1.195 56 P CA 0.340 63.515 63.100 0.126 0.000 0.768 56 P CB 0.485 32.241 31.700 0.093 0.000 0.838 57 N N 1.317 120.152 118.700 0.224 0.000 2.740 57 N HA -0.186 4.559 4.740 0.009 0.000 0.248 57 N C -0.079 175.738 175.510 0.513 0.000 1.062 57 N CA 1.174 54.441 53.050 0.363 0.000 0.704 57 N CB -1.536 37.159 38.487 0.348 0.000 0.968 57 N HN 0.342 nan 8.380 nan 0.000 0.547 58 S N -2.022 113.916 115.700 0.396 0.000 2.730 58 S HA 0.699 5.174 4.470 0.009 0.000 0.244 58 S C 0.174 174.985 174.600 0.352 0.000 1.022 58 S CA 0.195 58.576 58.200 0.303 0.000 1.014 58 S CB 0.841 64.204 63.200 0.273 0.000 0.963 58 S HN 0.918 nan 8.310 nan 0.000 0.540 59 A N 1.355 124.454 122.820 0.466 0.000 2.532 59 A HA 0.700 5.025 4.320 0.009 0.000 0.296 59 A C -0.845 176.895 177.584 0.261 0.000 1.058 59 A CA -0.953 51.301 52.037 0.361 0.000 0.729 59 A CB 0.685 19.782 19.000 0.161 0.000 1.285 59 A HN 0.879 nan 8.150 nan 0.000 0.396 60 I N -0.775 119.930 120.570 0.224 0.000 3.108 60 I HA 0.965 5.140 4.170 0.009 0.000 0.312 60 I C -0.156 176.007 176.117 0.078 0.000 1.095 60 I CA -0.788 60.506 61.300 -0.010 0.000 1.000 60 I CB 2.607 40.398 38.000 -0.348 0.000 1.229 60 I HN 0.629 nan 8.210 nan 0.000 0.454 61 T N 0.841 115.435 114.554 0.065 0.000 2.824 61 T HA 0.773 5.128 4.350 0.009 0.000 0.282 61 T C -0.697 174.108 174.700 0.174 0.000 0.993 61 T CA -0.631 61.569 62.100 0.168 0.000 0.967 61 T CB 1.464 70.442 68.868 0.182 0.000 0.960 61 T HN 0.521 nan 8.240 nan 0.000 0.441 62 V N 3.411 123.421 119.914 0.161 0.000 2.604 62 V HA 0.541 4.666 4.120 0.009 0.000 0.305 62 V C -0.256 175.700 176.094 -0.230 0.000 1.043 62 V CA -0.896 61.426 62.300 0.038 0.000 0.888 62 V CB 1.809 33.672 31.823 0.066 0.000 0.995 62 V HN 0.946 nan 8.190 nan 0.000 0.429 63 Q N 2.631 122.193 119.800 -0.397 0.000 2.241 63 Q HA 0.782 5.127 4.340 0.009 0.000 0.254 63 Q C -0.789 175.049 176.000 -0.271 0.000 0.917 63 Q CA -0.353 54.988 55.803 -0.770 0.000 0.919 63 Q CB 1.868 30.200 28.738 -0.677 0.000 1.237 63 Q HN 1.002 nan 8.270 nan 0.000 0.434 64 A N 3.576 126.287 122.820 -0.182 0.000 2.532 64 A HA 0.274 4.600 4.320 0.009 0.000 0.296 64 A C -1.540 176.093 177.584 0.081 0.000 1.058 64 A CA -0.772 51.299 52.037 0.057 0.000 0.729 64 A CB 1.292 20.378 19.000 0.142 0.000 1.285 64 A HN 0.674 nan 8.150 nan 0.000 0.396 65 D N 2.113 122.485 120.400 -0.047 0.000 2.317 65 D HA 0.382 5.028 4.640 0.009 0.000 0.252 65 D C 0.437 176.648 176.300 -0.148 0.000 1.174 65 D CA -0.004 53.779 54.000 -0.362 0.000 0.866 65 D CB 0.760 41.447 40.800 -0.188 0.000 1.127 65 D HN 0.409 nan 8.370 nan 0.000 0.467 66 L N 2.462 123.599 121.223 -0.144 0.000 2.667 66 L HA 0.107 4.452 4.340 0.009 0.000 0.232 66 L C 1.178 178.057 176.870 0.016 0.000 1.138 66 L CA -0.222 54.604 54.840 -0.023 0.000 0.921 66 L CB 0.031 42.084 42.059 -0.010 0.000 1.180 66 L HN 0.279 nan 8.230 nan 0.000 0.487 67 S N 0.714 116.406 115.700 -0.014 0.000 2.568 67 S HA -0.061 4.414 4.470 0.009 0.000 0.282 67 S C 0.723 175.374 174.600 0.084 0.000 1.338 67 S CA -0.347 57.884 58.200 0.052 0.000 1.045 67 S CB 0.426 63.657 63.200 0.051 0.000 0.873 67 S HN 0.318 nan 8.310 nan 0.000 0.516 68 N N 2.956 121.726 118.700 0.118 0.000 3.193 68 N HA 0.166 4.911 4.740 0.009 0.000 0.312 68 N C -0.644 174.927 175.510 0.102 0.000 1.261 68 N CA -0.191 52.939 53.050 0.133 0.000 1.208 68 N CB -0.804 37.770 38.487 0.144 0.000 1.471 68 N HN 0.485 nan 8.380 nan 0.000 0.548 69 V N -1.513 118.450 119.914 0.083 0.000 2.876 69 V HA 0.855 4.980 4.120 0.009 0.000 0.312 69 V C 0.159 176.285 176.094 0.053 0.000 1.085 69 V CA -1.651 60.689 62.300 0.065 0.000 0.945 69 V CB 1.142 33.002 31.823 0.061 0.000 1.017 69 V HN 0.246 nan 8.190 nan 0.000 0.428 70 A N 2.704 125.550 122.820 0.044 0.000 2.450 70 A HA 0.660 4.986 4.320 0.009 0.000 0.255 70 A C 0.612 178.215 177.584 0.033 0.000 1.096 70 A CA 0.438 52.495 52.037 0.034 0.000 0.778 70 A CB -0.242 18.775 19.000 0.028 0.000 1.031 70 A HN 1.629 nan 8.150 nan 0.000 0.494 71 T N 0.665 115.236 114.554 0.028 0.000 2.847 71 T HA 0.692 5.048 4.350 0.009 0.000 0.291 71 T C 0.132 174.845 174.700 0.021 0.000 0.998 71 T CA -0.019 62.098 62.100 0.029 0.000 0.967 71 T CB 1.289 70.178 68.868 0.035 0.000 0.954 71 T HN 1.278 nan 8.240 nan 0.000 0.441 72 A N 4.375 127.208 122.820 0.021 0.000 2.281 72 A HA 0.572 4.897 4.320 0.009 0.000 0.271 72 A C -0.862 176.730 177.584 0.013 0.000 1.196 72 A CA -1.355 50.692 52.037 0.016 0.000 0.807 72 A CB -0.753 18.257 19.000 0.016 0.000 1.138 72 A HN 0.628 nan 8.150 nan 0.000 0.506 73 P HA -0.107 nan 4.420 nan 0.000 0.218 73 P C 0.205 177.511 177.300 0.010 0.000 1.150 73 P CA 1.995 65.100 63.100 0.008 0.000 0.841 73 P CB -0.399 31.306 31.700 0.008 0.000 0.784 74 V N -6.041 113.881 119.914 0.013 0.000 3.158 74 V HA 0.603 4.728 4.120 0.009 0.000 0.311 74 V C 0.490 176.596 176.094 0.019 0.000 1.181 74 V CA -0.717 61.592 62.300 0.014 0.000 1.054 74 V CB 1.662 33.493 31.823 0.013 0.000 1.085 74 V HN -0.285 nan 8.190 nan 0.000 0.446 75 S N -0.511 115.201 115.700 0.019 0.000 2.624 75 S HA 0.661 5.136 4.470 0.009 0.000 0.246 75 S C 0.625 175.236 174.600 0.019 0.000 1.072 75 S CA 0.522 58.736 58.200 0.023 0.000 1.045 75 S CB -0.376 62.840 63.200 0.026 0.000 0.851 75 S HN 1.579 nan 8.310 nan 0.000 0.480 76 G N 0.330 109.140 108.800 0.017 0.000 4.309 76 G HA2 0.296 4.262 3.960 0.009 0.000 0.201 76 G HA3 0.296 4.262 3.960 0.009 0.000 0.201 76 G C 0.848 175.756 174.900 0.012 0.000 1.024 76 G CA 0.498 45.607 45.100 0.014 0.000 1.007 76 G HN 0.505 nan 8.290 nan 0.000 0.348 77 A N 1.046 123.873 122.820 0.011 0.000 2.582 77 A HA 0.513 4.838 4.320 0.009 0.000 0.183 77 A C 1.140 178.730 177.584 0.010 0.000 1.414 77 A CA 2.655 54.697 52.037 0.009 0.000 0.708 77 A CB -0.673 18.332 19.000 0.008 0.000 1.020 77 A HN 0.816 nan 8.150 nan 0.000 0.517 78 D N -4.146 116.259 120.400 0.009 0.000 4.449 78 D HA 0.505 5.150 4.640 0.009 0.000 0.298 78 D C 0.017 176.323 176.300 0.009 0.000 1.684 78 D CA 0.263 54.269 54.000 0.009 0.000 0.981 78 D CB 0.037 40.842 40.800 0.008 0.000 1.459 78 D HN 0.803 nan 8.370 nan 0.000 0.673 79 G N -2.110 106.695 108.800 0.008 0.000 2.574 79 G HA2 0.547 4.512 3.960 0.009 0.000 0.299 79 G HA3 0.547 4.512 3.960 0.009 0.000 0.299 79 G C -0.241 174.663 174.900 0.007 0.000 1.298 79 G CA -0.020 45.085 45.100 0.008 0.000 0.952 79 G HN 0.901 nan 8.290 nan 0.000 0.477 80 S N -0.682 115.022 115.700 0.007 0.000 5.461 80 S HA 0.707 5.182 4.470 0.009 0.000 0.132 80 S C 0.425 175.028 174.600 0.006 0.000 1.056 80 S CA 0.923 59.127 58.200 0.006 0.000 1.361 80 S CB 0.156 63.359 63.200 0.005 0.000 2.077 80 S HN 2.053 nan 8.310 nan 0.000 0.692 81 A N 2.304 125.128 122.820 0.007 0.000 2.414 81 A HA 0.889 5.214 4.320 0.009 0.000 0.306 81 A C -3.159 174.429 177.584 0.008 0.000 1.054 81 A CA -1.699 50.342 52.037 0.008 0.000 0.724 81 A CB 0.746 19.750 19.000 0.007 0.000 1.267 81 A HN 0.443 nan 8.150 nan 0.000 0.418 82 P HA 0.430 nan 4.420 nan 0.000 0.276 82 P C -0.785 176.521 177.300 0.010 0.000 1.244 82 P CA -0.384 62.722 63.100 0.011 0.000 0.801 82 P CB 0.811 32.520 31.700 0.014 0.000 1.006 83 V N 1.474 121.393 119.914 0.009 0.000 2.333 83 V HA 0.238 4.363 4.120 0.009 0.000 0.274 83 V C 0.945 177.042 176.094 0.005 0.000 1.028 83 V CA -0.454 61.849 62.300 0.003 0.000 0.851 83 V CB 0.284 32.106 31.823 -0.002 0.000 1.000 83 V HN 0.757 nan 8.190 nan 0.000 0.456 84 T N 2.347 116.903 114.554 0.004 0.000 2.766 84 T HA 0.242 4.597 4.350 0.009 0.000 0.295 84 T C 1.083 175.776 174.700 -0.012 0.000 1.024 84 T CA -0.339 61.765 62.100 0.006 0.000 1.018 84 T CB 0.965 69.837 68.868 0.007 0.000 1.002 84 T HN 0.347 nan 8.240 nan 0.000 0.532 85 L N 0.769 121.997 121.223 0.008 0.000 2.046 85 L HA 0.099 4.444 4.340 0.009 0.000 0.208 85 L C 2.120 178.947 176.870 -0.072 0.000 1.077 85 L CA 1.607 56.466 54.840 0.032 0.000 0.747 85 L CB -1.434 40.724 42.059 0.165 0.000 0.896 85 L HN 0.804 nan 8.230 nan 0.000 0.432 86 F N 0.174 119.831 119.950 -0.489 0.000 2.095 86 F HA -0.239 4.294 4.527 0.009 0.000 0.298 86 F C 2.228 177.839 175.800 -0.315 0.000 1.104 86 F CA 2.262 59.801 58.000 -0.767 0.000 1.232 86 F CB -0.880 37.424 39.000 -1.160 0.000 0.987 86 F HN 0.104 nan 8.300 nan 0.000 0.475 87 T N 1.175 115.537 114.554 -0.320 0.000 2.652 87 T HA -0.208 4.147 4.350 0.009 0.000 0.267 87 T C 2.060 176.602 174.700 -0.264 0.000 1.039 87 T CA 1.834 63.752 62.100 -0.302 0.000 1.153 87 T CB -0.338 68.469 68.868 -0.101 0.000 0.863 87 T HN 0.272 nan 8.240 nan 0.000 0.428 88 R N 0.141 120.546 120.500 -0.158 0.000 2.103 88 R HA -0.107 4.238 4.340 0.009 0.000 0.242 88 R C 2.778 179.008 176.300 -0.117 0.000 1.142 88 R CA 1.563 57.603 56.100 -0.099 0.000 0.960 88 R CB -0.958 29.317 30.300 -0.043 0.000 0.858 88 R HN 0.407 nan 8.270 nan 0.000 0.439 89 C N -0.111 119.096 119.300 -0.155 0.000 2.446 89 C HA -0.003 4.462 4.460 0.009 0.000 0.277 89 C C 2.962 177.838 174.990 -0.190 0.000 1.275 89 C CA 0.595 59.538 59.018 -0.126 0.000 1.727 89 C CB -0.930 26.790 27.740 -0.034 0.000 2.010 89 C HN 0.591 nan 8.230 nan 0.000 0.486 90 A N 0.599 123.187 122.820 -0.386 0.000 1.902 90 A HA -0.221 4.104 4.320 0.009 0.000 0.217 90 A C 1.984 179.462 177.584 -0.176 0.000 1.181 90 A CA 1.720 53.541 52.037 -0.361 0.000 0.623 90 A CB -0.569 18.081 19.000 -0.583 0.000 0.818 90 A HN 0.719 nan 8.150 nan 0.000 0.443 91 E N -0.340 119.770 120.200 -0.150 0.000 2.204 91 E HA -0.064 4.292 4.350 0.009 0.000 0.194 91 E C 1.871 178.463 176.600 -0.013 0.000 0.989 91 E CA 0.410 56.770 56.400 -0.067 0.000 0.824 91 E CB -0.162 29.502 29.700 -0.061 0.000 0.756 91 E HN 0.567 nan 8.360 nan 0.000 0.477 92 L N 0.396 121.612 121.223 -0.012 0.000 1.994 92 L HA -0.180 4.166 4.340 0.009 0.000 0.208 92 L C 2.439 179.362 176.870 0.088 0.000 1.071 92 L CA 1.181 56.045 54.840 0.039 0.000 0.745 92 L CB -0.509 41.560 42.059 0.017 0.000 0.892 92 L HN 0.111 nan 8.230 nan 0.000 0.431 93 V N 0.156 120.122 119.914 0.087 0.000 2.343 93 V HA -0.288 3.837 4.120 0.009 0.000 0.247 93 V C 2.791 179.022 176.094 0.230 0.000 1.051 93 V CA 1.683 64.088 62.300 0.176 0.000 1.036 93 V CB -0.938 30.975 31.823 0.150 0.000 0.654 93 V HN 0.504 nan 8.190 nan 0.000 0.451 94 A N 0.217 123.110 122.820 0.120 0.000 1.917 94 A HA -0.240 4.085 4.320 0.009 0.000 0.219 94 A C 2.438 180.123 177.584 0.168 0.000 1.182 94 A CA 2.385 54.496 52.037 0.123 0.000 0.633 94 A CB -0.899 18.116 19.000 0.025 0.000 0.819 94 A HN 0.633 nan 8.150 nan 0.000 0.448 95 A N -1.273 121.621 122.820 0.123 0.000 1.978 95 A HA -0.193 4.132 4.320 0.009 0.000 0.220 95 A C 2.276 179.942 177.584 0.136 0.000 1.170 95 A CA 1.770 53.867 52.037 0.100 0.000 0.636 95 A CB -1.216 17.827 19.000 0.071 0.000 0.810 95 A HN 0.632 nan 8.150 nan 0.000 0.448 96 C N -2.586 116.843 119.300 0.215 0.000 2.466 96 C HA -0.033 4.432 4.460 0.009 0.000 0.278 96 C C 2.457 177.569 174.990 0.205 0.000 1.288 96 C CA 0.867 60.047 59.018 0.270 0.000 1.722 96 C CB -1.528 26.360 27.740 0.246 0.000 2.017 96 C HN 0.719 nan 8.230 nan 0.000 0.488 97 Y N 0.969 121.354 120.300 0.142 0.000 2.220 97 Y HA -0.152 4.405 4.550 0.011 0.000 0.291 97 Y C 2.824 178.767 175.900 0.071 0.000 1.129 97 Y CA 1.921 60.084 58.100 0.105 0.000 1.161 97 Y CB -0.935 37.558 38.460 0.055 0.000 0.997 97 Y HN 0.236 nan 8.280 nan 0.000 0.522 98 T N -1.516 113.155 114.554 0.194 0.000 2.720 98 T HA -0.272 4.083 4.350 0.009 0.000 0.268 98 T C 1.536 176.238 174.700 0.003 0.000 1.037 98 T CA 2.150 64.299 62.100 0.082 0.000 1.144 98 T CB -0.418 68.485 68.868 0.058 0.000 0.864 98 T HN 0.458 nan 8.240 nan 0.000 0.444 99 H N -1.489 117.503 119.070 -0.130 0.000 2.384 99 H HA 0.063 4.623 4.556 0.008 0.000 0.300 99 H C 1.282 176.390 175.328 -0.367 0.000 1.057 99 H CA 1.167 56.992 56.048 -0.373 0.000 1.370 99 H CB 0.230 29.551 29.762 -0.735 0.000 1.417 99 H HN 0.321 nan 8.280 nan 0.000 0.527 100 W N -0.715 120.645 121.300 0.099 0.000 2.714 100 W HA 0.366 5.036 4.660 0.016 0.000 0.353 100 W C 1.038 177.528 176.519 -0.048 0.000 0.999 100 W CA 0.719 58.079 57.345 0.025 0.000 1.629 100 W CB 0.310 29.801 29.460 0.052 0.000 1.106 100 W HN 0.458 nan 8.180 nan 0.000 0.545 101 G N 2.484 111.363 108.800 0.132 0.000 2.155 101 G HA2 -0.313 3.652 3.960 0.009 0.000 0.257 101 G HA3 -0.313 3.652 3.960 0.009 0.000 0.257 101 G C 0.285 175.122 174.900 -0.106 0.000 0.983 101 G CA 0.869 46.011 45.100 0.071 0.000 0.676 101 G HN 0.369 nan 8.290 nan 0.000 0.528 102 R N -2.493 117.786 120.500 -0.369 0.000 2.733 102 R HA 0.701 5.046 4.340 0.009 0.000 0.272 102 R C -1.552 174.316 176.300 -0.720 0.000 1.029 102 R CA -0.485 55.210 56.100 -0.675 0.000 0.888 102 R CB 1.002 31.171 30.300 -0.219 0.000 1.251 102 R HN 0.647 nan 8.270 nan 0.000 0.464 103 C N 1.811 120.783 119.300 -0.548 0.000 2.892 103 C HA 0.358 4.823 4.460 0.009 0.000 0.360 103 C C -0.106 174.975 174.990 0.152 0.000 1.054 103 C CA -0.423 58.531 59.018 -0.105 0.000 1.326 103 C CB 0.660 28.400 27.740 0.001 0.000 1.806 103 C HN 0.955 nan 8.230 nan 0.000 0.490 104 D N 1.928 122.480 120.400 0.254 0.000 2.324 104 D HA 0.120 4.765 4.640 0.009 0.000 0.212 104 D C 0.315 176.955 176.300 0.568 0.000 0.984 104 D CA 0.942 55.145 54.000 0.338 0.000 0.885 104 D CB 0.878 41.736 40.800 0.097 0.000 0.996 104 D HN 0.368 nan 8.370 nan 0.000 0.505 105 V N 1.786 121.956 119.914 0.426 0.000 2.638 105 V HA 0.325 4.450 4.120 0.009 0.000 0.306 105 V C -0.971 175.197 176.094 0.124 0.000 1.052 105 V CA -0.898 61.519 62.300 0.195 0.000 0.885 105 V CB 2.786 34.580 31.823 -0.048 0.000 0.999 105 V HN -0.034 nan 8.190 nan 0.000 0.424 106 L N 6.192 127.330 121.223 -0.142 0.000 2.362 106 L HA 0.812 5.157 4.340 0.009 0.000 0.275 106 L C -0.906 175.869 176.870 -0.158 0.000 0.998 106 L CA -0.150 54.592 54.840 -0.163 0.000 0.820 106 L CB 2.037 43.870 42.059 -0.376 0.000 1.270 106 L HN 0.407 nan 8.230 nan 0.000 0.415 107 V N 5.035 124.896 119.914 -0.087 0.000 2.349 107 V HA 0.436 4.561 4.120 0.009 0.000 0.284 107 V C -0.324 175.740 176.094 -0.050 0.000 1.014 107 V CA -0.711 61.546 62.300 -0.073 0.000 0.826 107 V CB 1.182 32.973 31.823 -0.053 0.000 1.009 107 V HN 0.729 nan 8.190 nan 0.000 0.431 108 N N 3.875 122.538 118.700 -0.061 0.000 2.508 108 N HA 0.088 4.833 4.740 0.009 0.000 0.253 108 N C 0.748 176.246 175.510 -0.020 0.000 1.145 108 N CA 0.174 53.196 53.050 -0.046 0.000 0.973 108 N CB 0.776 39.231 38.487 -0.054 0.000 1.305 108 N HN 0.796 nan 8.380 nan 0.000 0.506 109 N N 1.177 119.879 118.700 0.005 0.000 2.460 109 N HA 0.065 4.810 4.740 0.009 0.000 0.193 109 N C 0.175 175.720 175.510 0.058 0.000 1.080 109 N CA -0.215 52.852 53.050 0.028 0.000 0.869 109 N CB 0.326 38.837 38.487 0.039 0.000 1.201 109 N HN 0.365 nan 8.380 nan 0.000 0.457 110 A N 0.294 123.160 122.820 0.077 0.000 2.540 110 A HA 0.440 4.765 4.320 0.009 0.000 0.239 110 A C -0.022 177.621 177.584 0.099 0.000 1.061 110 A CA 0.363 52.473 52.037 0.122 0.000 0.758 110 A CB -0.043 19.052 19.000 0.159 0.000 0.991 110 A HN 0.302 nan 8.150 nan 0.000 0.502 111 S N 1.262 117.040 115.700 0.130 0.000 2.582 111 S HA 0.485 4.960 4.470 0.009 0.000 0.296 111 S C -0.471 174.242 174.600 0.189 0.000 1.118 111 S CA -0.053 58.230 58.200 0.140 0.000 0.947 111 S CB 0.392 63.675 63.200 0.138 0.000 1.131 111 S HN 1.773 nan 8.310 nan 0.000 0.453 112 S N 3.428 119.239 115.700 0.185 0.000 2.610 112 S HA 0.848 5.323 4.470 0.009 0.000 0.273 112 S C -0.703 174.008 174.600 0.185 0.000 1.274 112 S CA -0.607 57.715 58.200 0.204 0.000 1.023 112 S CB 1.078 64.405 63.200 0.212 0.000 0.962 112 S HN 1.237 nan 8.310 nan 0.000 0.523 113 F N 2.851 122.769 119.950 -0.054 0.000 2.991 113 F HA 0.549 5.082 4.527 0.010 0.000 0.355 113 F C -1.923 173.901 175.800 0.041 0.000 1.262 113 F CA -0.698 57.213 58.000 -0.148 0.000 1.127 113 F CB 0.665 39.539 39.000 -0.211 0.000 1.447 113 F HN 0.825 nan 8.300 nan 0.000 0.584 114 Y N 3.287 123.370 120.300 -0.360 0.000 2.662 114 Y HA 0.725 5.280 4.550 0.009 0.000 0.334 114 Y C -3.317 172.220 175.900 -0.604 0.000 1.185 114 Y CA -3.195 54.664 58.100 -0.401 0.000 1.074 114 Y CB 0.376 38.721 38.460 -0.191 0.000 1.330 114 Y HN 0.256 nan 8.280 nan 0.000 0.458 115 P HA 0.188 nan 4.420 nan 0.000 0.268 115 P C -0.231 176.879 177.300 -0.315 0.000 1.204 115 P CA 0.077 62.645 63.100 -0.887 0.000 0.768 115 P CB 0.650 31.970 31.700 -0.634 0.000 0.842 116 T N 0.326 114.719 114.554 -0.267 0.000 3.327 116 T HA 0.436 4.791 4.350 0.009 0.000 0.373 116 T C -2.683 171.972 174.700 -0.075 0.000 1.589 116 T CA -2.419 59.626 62.100 -0.092 0.000 1.497 116 T CB -0.255 68.600 68.868 -0.021 0.000 1.032 116 T HN 0.070 nan 8.240 nan 0.000 0.640 117 P HA 0.236 nan 4.420 nan 0.000 0.268 117 P C 0.891 178.181 177.300 -0.017 0.000 1.205 117 P CA -0.540 62.530 63.100 -0.051 0.000 0.771 117 P CB 0.893 32.562 31.700 -0.051 0.000 0.858 118 L N 1.559 122.780 121.223 -0.003 0.000 2.156 118 L HA 0.003 4.348 4.340 0.009 0.000 0.208 118 L C 0.754 177.627 176.870 0.005 0.000 1.095 118 L CA 1.160 56.005 54.840 0.007 0.000 0.770 118 L CB -0.104 41.964 42.059 0.014 0.000 0.914 118 L HN 0.325 nan 8.230 nan 0.000 0.439 119 L N -0.332 120.892 121.223 0.001 0.000 2.354 119 L HA 0.397 4.742 4.340 0.009 0.000 0.269 119 L C -0.170 176.698 176.870 -0.003 0.000 1.005 119 L CA -0.715 54.126 54.840 0.002 0.000 0.819 119 L CB 1.748 43.810 42.059 0.005 0.000 1.311 119 L HN 0.050 nan 8.230 nan 0.000 0.423 120 R N 1.653 122.152 120.500 -0.002 0.000 2.215 120 R HA 0.380 4.725 4.340 0.009 0.000 0.336 120 R C -0.403 175.897 176.300 -0.000 0.000 0.996 120 R CA -0.336 55.761 56.100 -0.004 0.000 0.847 120 R CB 0.229 30.526 30.300 -0.004 0.000 1.127 120 R HN 0.838 nan 8.270 nan 0.000 0.465 121 N N 0.595 119.296 118.700 0.001 0.000 2.778 121 N HA -0.206 4.539 4.740 0.009 0.000 0.249 121 N C -1.201 174.312 175.510 0.005 0.000 1.069 121 N CA 1.986 55.038 53.050 0.004 0.000 0.831 121 N CB -0.494 37.994 38.487 0.003 0.000 1.142 121 N HN 0.727 nan 8.380 nan 0.000 0.573 131 G N 0.072 108.867 108.800 -0.009 0.000 2.690 131 G HA2 0.805 4.771 3.960 0.009 0.000 0.291 131 G HA3 0.805 4.771 3.960 0.009 0.000 0.291 131 G C -2.139 172.759 174.900 -0.003 0.000 1.403 131 G CA 0.323 45.419 45.100 -0.007 0.000 0.864 131 G HN 1.066 nan 8.290 nan 0.000 0.480 132 D N -2.657 117.743 120.400 0.001 0.000 2.838 132 D HA 0.583 5.228 4.640 0.009 0.000 0.334 132 D C 0.851 177.157 176.300 0.009 0.000 1.315 132 D CA -0.052 53.950 54.000 0.004 0.000 0.917 132 D CB 0.486 41.287 40.800 0.002 0.000 1.435 132 D HN 0.739 nan 8.370 nan 0.000 0.517 133 R N -0.393 120.113 120.500 0.011 0.000 2.334 133 R HA 0.180 4.525 4.340 0.009 0.000 0.216 133 R C 1.267 177.579 176.300 0.020 0.000 0.905 133 R CA 0.677 56.786 56.100 0.015 0.000 1.064 133 R CB -0.927 29.380 30.300 0.013 0.000 1.046 133 R HN 0.456 nan 8.270 nan 0.000 0.508 134 E N 0.332 120.542 120.200 0.017 0.000 2.033 134 E HA 0.172 4.527 4.350 0.009 0.000 0.194 134 E C 2.434 179.048 176.600 0.024 0.000 0.960 134 E CA 1.211 57.622 56.400 0.019 0.000 0.842 134 E CB -0.375 29.332 29.700 0.012 0.000 0.816 134 E HN 0.342 nan 8.360 nan 0.000 0.468 135 A N 2.332 125.159 122.820 0.013 0.000 2.009 135 A HA -0.258 4.067 4.320 0.009 0.000 0.222 135 A C 2.215 179.822 177.584 0.039 0.000 1.175 135 A CA 2.474 54.517 52.037 0.010 0.000 0.651 135 A CB -0.750 18.241 19.000 -0.014 0.000 0.815 135 A HN 0.460 nan 8.150 nan 0.000 0.459 136 M N -0.952 118.671 119.600 0.039 0.000 2.134 136 M HA -0.089 4.396 4.480 0.009 0.000 0.262 136 M C 1.918 178.258 176.300 0.067 0.000 1.076 136 M CA 2.543 57.875 55.300 0.053 0.000 1.143 136 M CB -0.405 32.217 32.600 0.037 0.000 1.346 136 M HN 0.384 nan 8.290 nan 0.000 0.421 137 E N 0.358 120.590 120.200 0.054 0.000 2.268 137 E HA -0.139 4.216 4.350 0.009 0.000 0.195 137 E C 1.655 178.300 176.600 0.076 0.000 0.995 137 E CA 1.993 58.427 56.400 0.057 0.000 0.836 137 E CB -0.093 29.631 29.700 0.040 0.000 0.763 137 E HN 0.763 nan 8.360 nan 0.000 0.491 138 T N -3.299 111.305 114.554 0.084 0.000 3.039 138 T HA 0.280 4.636 4.350 0.009 0.000 0.250 138 T C 1.983 176.779 174.700 0.161 0.000 1.052 138 T CA 0.380 62.542 62.100 0.105 0.000 1.125 138 T CB -0.099 68.818 68.868 0.081 0.000 0.908 138 T HN 0.136 nan 8.240 nan 0.000 0.473 139 A N 2.120 125.050 122.820 0.183 0.000 1.883 139 A HA -0.071 4.254 4.320 0.009 0.000 0.217 139 A C 2.579 180.295 177.584 0.220 0.000 1.186 139 A CA 2.354 54.566 52.037 0.293 0.000 0.624 139 A CB -1.684 17.493 19.000 0.295 0.000 0.822 139 A HN 0.513 nan 8.150 nan 0.000 0.444 140 T N 0.137 114.803 114.554 0.187 0.000 2.720 140 T HA -0.073 4.282 4.350 0.009 0.000 0.268 140 T C 2.126 176.974 174.700 0.247 0.000 1.037 140 T CA 1.820 64.057 62.100 0.228 0.000 1.144 140 T CB -0.389 68.574 68.868 0.158 0.000 0.864 140 T HN 0.616 nan 8.240 nan 0.000 0.444 141 A N 0.889 123.815 122.820 0.178 0.000 1.930 141 A HA -0.012 4.313 4.320 0.009 0.000 0.215 141 A C 2.093 179.778 177.584 0.168 0.000 1.176 141 A CA 1.622 53.754 52.037 0.158 0.000 0.632 141 A CB -0.511 18.559 19.000 0.117 0.000 0.819 141 A HN 0.457 nan 8.150 nan 0.000 0.445 142 D N -0.077 120.428 120.400 0.175 0.000 2.091 142 D HA -0.059 4.586 4.640 0.009 0.000 0.199 142 D C 1.874 178.250 176.300 0.126 0.000 0.980 142 D CA 1.126 55.229 54.000 0.171 0.000 0.831 142 D CB -0.167 40.787 40.800 0.256 0.000 0.987 142 D HN 0.357 nan 8.370 nan 0.000 0.460 143 L N -0.787 120.483 121.223 0.077 0.000 2.027 143 L HA -0.083 4.263 4.340 0.009 0.000 0.206 143 L C 2.257 179.078 176.870 -0.082 0.000 1.074 143 L CA 0.747 55.551 54.840 -0.060 0.000 0.745 143 L CB -0.428 41.524 42.059 -0.179 0.000 0.898 143 L HN 0.046 nan 8.230 nan 0.000 0.433 144 F N 0.135 120.094 119.950 0.014 0.000 2.259 144 F HA -0.034 4.498 4.527 0.009 0.000 0.298 144 F C 2.346 178.152 175.800 0.011 0.000 1.088 144 F CA 1.163 59.163 58.000 -0.001 0.000 1.358 144 F CB -0.815 38.183 39.000 -0.005 0.000 1.040 144 F HN -0.016 nan 8.300 nan 0.000 0.505 145 G N -0.450 108.474 108.800 0.208 0.000 2.434 145 G HA2 -0.263 3.702 3.960 0.009 0.000 0.214 145 G HA3 -0.263 3.702 3.960 0.009 0.000 0.214 145 G C 1.832 176.793 174.900 0.102 0.000 1.202 145 G CA 1.129 46.321 45.100 0.152 0.000 0.788 145 G HN 0.411 nan 8.290 nan 0.000 0.539 146 S N 0.824 116.571 115.700 0.079 0.000 2.368 146 S HA -0.107 4.368 4.470 0.009 0.000 0.225 146 S C 2.016 176.638 174.600 0.036 0.000 1.030 146 S CA 1.487 59.722 58.200 0.060 0.000 0.999 146 S CB -0.353 62.897 63.200 0.083 0.000 0.844 146 S HN 0.350 nan 8.310 nan 0.000 0.459 147 N N 1.251 119.956 118.700 0.009 0.000 2.395 147 N HA 0.312 5.057 4.740 0.009 0.000 0.175 147 N C 1.384 176.869 175.510 -0.042 0.000 1.029 147 N CA 1.106 54.130 53.050 -0.043 0.000 0.897 147 N CB 0.268 38.673 38.487 -0.136 0.000 0.991 147 N HN 0.632 nan 8.380 nan 0.000 0.441 148 A N 0.090 122.916 122.820 0.010 0.000 1.786 148 A HA 0.215 4.540 4.320 0.009 0.000 0.208 148 A C 1.660 179.272 177.584 0.047 0.000 1.787 148 A CA -0.129 51.930 52.037 0.038 0.000 1.125 148 A CB -0.020 19.042 19.000 0.104 0.000 1.082 148 A HN -0.058 nan 8.150 nan 0.000 0.534 149 I N 1.414 122.029 120.570 0.075 0.000 2.142 149 I HA -0.190 3.985 4.170 0.009 0.000 0.240 149 I C 2.931 179.066 176.117 0.030 0.000 1.078 149 I CA 1.899 63.200 61.300 0.001 0.000 1.343 149 I CB -1.764 36.283 38.000 0.077 0.000 1.046 149 I HN 0.361 nan 8.210 nan 0.000 0.405 150 A N 1.623 124.521 122.820 0.129 0.000 1.883 150 A HA -0.133 4.193 4.320 0.009 0.000 0.217 150 A C 0.294 177.935 177.584 0.094 0.000 1.186 150 A CA 1.790 53.927 52.037 0.167 0.000 0.624 150 A CB -2.102 16.958 19.000 0.099 0.000 0.822 150 A HN 0.278 nan 8.150 nan 0.000 0.444 151 P HA -0.239 nan 4.420 nan 0.000 0.216 151 P C 1.506 178.808 177.300 0.004 0.000 1.157 151 P CA 1.665 64.768 63.100 0.004 0.000 0.880 151 P CB -0.237 31.461 31.700 -0.003 0.000 0.791 152 Y N -0.848 119.374 120.300 -0.131 0.000 2.145 152 Y HA -0.225 4.330 4.550 0.009 0.000 0.286 152 Y C 2.023 177.848 175.900 -0.125 0.000 1.145 152 Y CA 1.621 59.603 58.100 -0.196 0.000 1.148 152 Y CB -0.988 37.259 38.460 -0.355 0.000 0.981 152 Y HN -0.189 nan 8.280 nan 0.000 0.507 153 F N -0.175 119.791 119.950 0.026 0.000 2.186 153 F HA -0.141 4.391 4.527 0.008 0.000 0.299 153 F C 2.217 177.966 175.800 -0.085 0.000 1.090 153 F CA 1.032 59.040 58.000 0.013 0.000 1.307 153 F CB -1.068 38.076 39.000 0.240 0.000 1.019 153 F HN 0.071 nan 8.300 nan 0.000 0.489 154 L N -0.412 120.871 121.223 0.101 0.000 2.012 154 L HA -0.251 4.095 4.340 0.009 0.000 0.210 154 L C 2.430 179.306 176.870 0.010 0.000 1.073 154 L CA 1.341 56.200 54.840 0.031 0.000 0.748 154 L CB -0.643 41.417 42.059 0.001 0.000 0.891 154 L HN 0.094 nan 8.230 nan 0.000 0.431 155 I N -0.528 120.001 120.570 -0.068 0.000 2.226 155 I HA -0.325 3.850 4.170 0.009 0.000 0.245 155 I C 2.684 178.749 176.117 -0.087 0.000 1.100 155 I CA 1.286 62.532 61.300 -0.090 0.000 1.374 155 I CB -0.358 37.557 38.000 -0.142 0.000 1.057 155 I HN 0.265 nan 8.210 nan 0.000 0.413 156 K N 1.114 121.368 120.400 -0.244 0.000 2.001 156 K HA -0.256 4.069 4.320 0.009 0.000 0.214 156 K C 2.232 178.615 176.600 -0.361 0.000 1.050 156 K CA 1.951 58.036 56.287 -0.337 0.000 0.934 156 K CB -0.198 32.109 32.500 -0.322 0.000 0.718 156 K HN 0.313 nan 8.250 nan 0.000 0.443 157 A N 0.717 123.433 122.820 -0.174 0.000 1.883 157 A HA -0.204 4.121 4.320 0.009 0.000 0.217 157 A C 2.025 179.606 177.584 -0.005 0.000 1.186 157 A CA 1.568 53.526 52.037 -0.130 0.000 0.624 157 A CB -0.909 18.022 19.000 -0.115 0.000 0.822 157 A HN 0.490 nan 8.150 nan 0.000 0.444 158 F N 0.927 120.839 119.950 -0.062 0.000 2.091 158 F HA -0.221 4.310 4.527 0.007 0.000 0.299 158 F C 2.541 178.328 175.800 -0.022 0.000 1.103 158 F CA 1.717 59.719 58.000 0.004 0.000 1.228 158 F CB -0.351 38.652 39.000 0.006 0.000 0.984 158 F HN 0.249 nan 8.300 nan 0.000 0.477 159 A N -1.114 121.832 122.820 0.210 0.000 1.968 159 A HA -0.166 4.159 4.320 0.009 0.000 0.217 159 A C 1.974 179.643 177.584 0.142 0.000 1.169 159 A CA 1.641 53.765 52.037 0.146 0.000 0.638 159 A CB -1.290 17.806 19.000 0.160 0.000 0.812 159 A HN 0.682 nan 8.150 nan 0.000 0.446 160 H N -1.293 117.753 119.070 -0.039 0.000 2.423 160 H HA -0.003 4.558 4.556 0.008 0.000 0.297 160 H C 2.065 177.306 175.328 -0.145 0.000 1.075 160 H CA 0.671 56.679 56.048 -0.066 0.000 1.342 160 H CB 0.202 29.949 29.762 -0.025 0.000 1.395 160 H HN 0.250 nan 8.280 nan 0.000 0.530 161 R N 0.554 120.990 120.500 -0.108 0.000 2.153 161 R HA -0.028 4.317 4.340 0.009 0.000 0.218 161 R C 2.295 178.465 176.300 -0.218 0.000 1.072 161 R CA 0.348 56.259 56.100 -0.314 0.000 0.990 161 R CB -0.427 29.454 30.300 -0.699 0.000 0.889 161 R HN 0.191 nan 8.270 nan 0.000 0.452 162 V N 1.197 120.973 119.914 -0.231 0.000 2.283 162 V HA -0.161 3.964 4.120 0.009 0.000 0.243 162 V C 2.518 178.535 176.094 -0.128 0.000 1.039 162 V CA 1.861 64.004 62.300 -0.261 0.000 1.016 162 V CB -0.869 30.605 31.823 -0.581 0.000 0.650 162 V HN 0.267 nan 8.190 nan 0.000 0.449 163 A N 0.554 123.315 122.820 -0.099 0.000 1.978 163 A HA -0.135 4.190 4.320 0.009 0.000 0.220 163 A C 2.285 179.838 177.584 -0.052 0.000 1.170 163 A CA 1.980 53.981 52.037 -0.061 0.000 0.636 163 A CB -1.083 17.884 19.000 -0.056 0.000 0.810 163 A HN 0.575 nan 8.150 nan 0.000 0.448 164 G N -1.304 107.458 108.800 -0.064 0.000 2.650 164 G HA2 0.203 4.168 3.960 0.009 0.000 0.214 164 G HA3 0.203 4.168 3.960 0.009 0.000 0.214 164 G C 0.598 175.487 174.900 -0.019 0.000 1.136 164 G CA 0.888 45.955 45.100 -0.055 0.000 0.789 164 G HN 0.424 nan 8.290 nan 0.000 0.536 165 T N 2.741 117.299 114.554 0.007 0.000 2.817 165 T HA 0.411 4.766 4.350 0.009 0.000 0.293 165 T C -2.521 172.219 174.700 0.066 0.000 0.964 165 T CA -1.080 61.066 62.100 0.076 0.000 1.085 165 T CB 1.860 70.813 68.868 0.142 0.000 0.921 165 T HN -0.096 nan 8.240 nan 0.000 0.502 166 P HA 0.193 nan 4.420 nan 0.000 0.268 166 P C 0.636 177.935 177.300 -0.000 0.000 1.204 166 P CA -0.239 62.872 63.100 0.018 0.000 0.768 166 P CB 0.391 32.088 31.700 -0.005 0.000 0.842 167 A N 4.994 127.808 122.820 -0.010 0.000 1.971 167 A HA -0.307 4.018 4.320 0.009 0.000 0.222 167 A C 1.967 179.539 177.584 -0.020 0.000 1.182 167 A CA 2.415 54.454 52.037 0.004 0.000 0.649 167 A CB -1.170 17.830 19.000 0.000 0.000 0.818 167 A HN 0.714 nan 8.150 nan 0.000 0.458 168 K N -0.723 119.609 120.400 -0.112 0.000 2.063 168 K HA -0.211 4.114 4.320 0.009 0.000 0.208 168 K C 0.965 177.481 176.600 -0.140 0.000 1.048 168 K CA 1.936 58.111 56.287 -0.187 0.000 0.928 168 K CB -0.579 31.711 32.500 -0.350 0.000 0.713 168 K HN 0.686 nan 8.250 nan 0.000 0.442 169 H N 0.347 119.445 119.070 0.047 0.000 2.605 169 H HA 0.280 4.841 4.556 0.008 0.000 0.308 169 H C -0.378 175.002 175.328 0.086 0.000 1.080 169 H CA -0.795 55.286 56.048 0.055 0.000 1.119 169 H CB 0.332 30.128 29.762 0.057 0.000 1.479 169 H HN 0.072 nan 8.280 nan 0.000 0.537 170 R N 0.445 121.051 120.500 0.177 0.000 2.500 170 R HA 0.310 4.655 4.340 0.009 0.000 0.277 170 R C 0.735 177.101 176.300 0.110 0.000 1.026 170 R CA -0.601 55.636 56.100 0.228 0.000 1.058 170 R CB 1.206 31.672 30.300 0.277 0.000 1.078 170 R HN 0.289 nan 8.270 nan 0.000 0.509 171 G N -0.456 108.325 108.800 -0.032 0.000 2.684 171 G HA2 0.067 4.032 3.960 0.009 0.000 0.255 171 G HA3 0.067 4.032 3.960 0.009 0.000 0.255 171 G C 0.633 175.347 174.900 -0.310 0.000 1.219 171 G CA -0.216 44.672 45.100 -0.354 0.000 0.901 171 G HN 0.679 nan 8.290 nan 0.000 0.548 172 T N -2.968 111.431 114.554 -0.257 0.000 3.040 172 T HA 0.201 4.556 4.350 0.009 0.000 0.266 172 T C 0.577 175.214 174.700 -0.106 0.000 1.005 172 T CA -0.249 61.781 62.100 -0.118 0.000 0.906 172 T CB 0.255 69.085 68.868 -0.065 0.000 1.082 172 T HN 0.357 nan 8.240 nan 0.000 0.531 173 N N 0.807 119.388 118.700 -0.198 0.000 2.711 173 N HA 0.255 5.000 4.740 0.009 0.000 0.263 173 N C -1.887 173.599 175.510 -0.039 0.000 1.667 173 N CA -0.606 52.398 53.050 -0.077 0.000 0.785 173 N CB 0.088 38.549 38.487 -0.043 0.000 1.231 173 N HN 0.234 nan 8.380 nan 0.000 0.503 174 Y N 0.365 120.741 120.300 0.127 0.000 2.393 174 Y HA 0.393 4.950 4.550 0.012 0.000 0.338 174 Y C 0.845 176.827 175.900 0.137 0.000 1.029 174 Y CA -0.080 58.147 58.100 0.212 0.000 1.239 174 Y CB 1.145 39.764 38.460 0.264 0.000 1.170 174 Y HN 0.133 nan 8.280 nan 0.000 0.515 175 S N 4.747 120.603 115.700 0.261 0.000 2.575 175 S HA 0.697 5.172 4.470 0.009 0.000 0.278 175 S C -1.132 173.401 174.600 -0.112 0.000 1.139 175 S CA -0.629 57.602 58.200 0.052 0.000 0.954 175 S CB 0.371 63.580 63.200 0.014 0.000 1.054 175 S HN 0.532 nan 8.310 nan 0.000 0.483 176 I N 5.142 125.604 120.570 -0.180 0.000 2.378 176 I HA 0.494 4.669 4.170 0.009 0.000 0.291 176 I C -0.763 175.262 176.117 -0.153 0.000 0.992 176 I CA -0.839 60.305 61.300 -0.261 0.000 1.154 176 I CB 1.575 39.370 38.000 -0.343 0.000 1.315 176 I HN 0.450 nan 8.210 nan 0.000 0.448 177 I N 5.522 126.010 120.570 -0.136 0.000 2.404 177 I HA 0.353 4.528 4.170 0.009 0.000 0.293 177 I C -0.441 175.628 176.117 -0.079 0.000 0.992 177 I CA -0.662 60.585 61.300 -0.089 0.000 1.149 177 I CB 1.427 39.383 38.000 -0.073 0.000 1.315 177 I HN 0.509 nan 8.210 nan 0.000 0.446 178 N N 6.789 125.452 118.700 -0.062 0.000 2.446 178 N HA 0.331 5.076 4.740 0.009 0.000 0.265 178 N C -0.449 175.038 175.510 -0.039 0.000 0.975 178 N CA -0.662 52.356 53.050 -0.053 0.000 0.928 178 N CB 1.782 40.237 38.487 -0.053 0.000 1.160 178 N HN 0.345 nan 8.380 nan 0.000 0.495 179 M N 2.840 122.421 119.600 -0.031 0.000 2.429 179 M HA 0.083 4.568 4.480 0.009 0.000 0.334 179 M C 0.765 177.047 176.300 -0.030 0.000 1.560 179 M CA -0.172 55.115 55.300 -0.022 0.000 1.291 179 M CB -0.863 31.732 32.600 -0.008 0.000 1.754 179 M HN 0.286 nan 8.290 nan 0.000 0.456 180 V N 0.105 119.998 119.914 -0.034 0.000 4.219 180 V HA 0.686 4.811 4.120 0.009 0.000 0.275 180 V C -0.120 175.952 176.094 -0.036 0.000 1.240 180 V CA -0.646 61.624 62.300 -0.051 0.000 0.821 180 V CB 1.277 33.068 31.823 -0.053 0.000 1.250 180 V HN 0.647 nan 8.190 nan 0.000 0.428 181 D N -1.438 118.938 120.400 -0.040 0.000 2.855 181 D HA 0.621 5.266 4.640 0.009 0.000 0.241 181 D C 0.410 176.702 176.300 -0.014 0.000 1.277 181 D CA 0.071 54.065 54.000 -0.011 0.000 0.918 181 D CB 1.980 42.791 40.800 0.020 0.000 1.462 181 D HN 0.827 nan 8.370 nan 0.000 0.559 182 A N 3.728 126.545 122.820 -0.004 0.000 2.121 182 A HA -0.066 4.260 4.320 0.009 0.000 0.218 182 A C 1.478 179.048 177.584 -0.025 0.000 1.154 182 A CA 0.921 52.952 52.037 -0.009 0.000 0.679 182 A CB -0.125 18.879 19.000 0.007 0.000 0.795 182 A HN 0.549 nan 8.150 nan 0.000 0.458 183 M N -0.139 119.451 119.600 -0.017 0.000 2.333 183 M HA 0.043 4.528 4.480 0.009 0.000 0.257 183 M C 1.584 177.868 176.300 -0.028 0.000 1.078 183 M CA 1.149 56.419 55.300 -0.050 0.000 1.005 183 M CB -1.060 31.515 32.600 -0.043 0.000 1.444 183 M HN 0.518 nan 8.290 nan 0.000 0.496 184 T N -1.765 112.783 114.554 -0.010 0.000 3.035 184 T HA -0.018 4.337 4.350 0.009 0.000 0.268 184 T C 1.416 176.106 174.700 -0.018 0.000 1.109 184 T CA 0.933 63.031 62.100 -0.003 0.000 1.119 184 T CB -0.225 68.618 68.868 -0.041 0.000 0.900 184 T HN 0.201 nan 8.240 nan 0.000 0.503 185 N N 1.704 120.384 118.700 -0.033 0.000 2.494 185 N HA 0.038 4.783 4.740 0.009 0.000 0.182 185 N C 0.397 175.884 175.510 -0.038 0.000 1.076 185 N CA 0.490 53.520 53.050 -0.034 0.000 0.908 185 N CB 0.032 38.496 38.487 -0.039 0.000 0.967 185 N HN 0.631 nan 8.380 nan 0.000 0.449 186 Q N 0.509 120.278 119.800 -0.051 0.000 2.849 186 Q HA 0.334 4.679 4.340 0.009 0.000 0.289 186 Q C -2.532 173.447 176.000 -0.036 0.000 1.012 186 Q CA -1.588 54.177 55.803 -0.062 0.000 0.899 186 Q CB 1.375 30.039 28.738 -0.124 0.000 1.235 186 Q HN 0.065 nan 8.270 nan 0.000 0.457 187 P HA -0.071 nan 4.420 nan 0.000 0.266 187 P C -0.771 176.561 177.300 0.054 0.000 1.195 187 P CA -0.480 62.648 63.100 0.047 0.000 0.768 187 P CB 0.555 32.292 31.700 0.062 0.000 0.838 188 L N 4.245 125.514 121.223 0.077 0.000 2.410 188 L HA 0.156 4.501 4.340 0.009 0.000 0.273 188 L C -0.289 176.691 176.870 0.183 0.000 1.144 188 L CA -0.446 54.431 54.840 0.062 0.000 0.863 188 L CB -0.256 41.745 42.059 -0.096 0.000 1.140 188 L HN 0.214 nan 8.230 nan 0.000 0.463 189 L N 6.546 127.862 121.223 0.156 0.000 2.615 189 L HA 0.353 4.698 4.340 0.009 0.000 0.271 189 L C 1.147 178.151 176.870 0.224 0.000 1.183 189 L CA 1.603 56.535 54.840 0.154 0.000 0.933 189 L CB 0.155 42.275 42.059 0.102 0.000 1.199 189 L HN 0.903 nan 8.230 nan 0.000 0.487 190 G N 3.276 112.163 108.800 0.145 0.000 2.176 190 G HA2 -0.314 3.651 3.960 0.009 0.000 0.232 190 G HA3 -0.314 3.651 3.960 0.009 0.000 0.232 190 G C 0.133 174.958 174.900 -0.125 0.000 0.986 190 G CA 0.198 45.303 45.100 0.007 0.000 0.643 190 G HN 0.576 nan 8.290 nan 0.000 0.522 191 Y N 1.353 121.658 120.300 0.008 0.000 2.781 191 Y HA 0.377 4.932 4.550 0.009 0.000 0.326 191 Y C 2.191 178.140 175.900 0.080 0.000 1.019 191 Y CA 0.491 58.599 58.100 0.014 0.000 1.372 191 Y CB 0.320 38.792 38.460 0.019 0.000 1.260 191 Y HN 0.170 nan 8.280 nan 0.000 0.546 192 T N 0.290 114.914 114.554 0.115 0.000 2.684 192 T HA -0.163 4.192 4.350 0.009 0.000 0.267 192 T C 2.061 176.795 174.700 0.058 0.000 1.036 192 T CA 1.499 63.654 62.100 0.091 0.000 1.148 192 T CB -0.004 68.900 68.868 0.060 0.000 0.863 192 T HN 0.283 nan 8.240 nan 0.000 0.436 193 I N 0.472 121.061 120.570 0.032 0.000 2.226 193 I HA -0.146 4.029 4.170 0.009 0.000 0.245 193 I C 2.232 178.221 176.117 -0.215 0.000 1.100 193 I CA 1.521 62.790 61.300 -0.052 0.000 1.374 193 I CB -1.228 36.771 38.000 -0.002 0.000 1.057 193 I HN 0.324 nan 8.210 nan 0.000 0.413 194 Y N 2.374 122.572 120.300 -0.170 0.000 2.128 194 Y HA -0.298 4.257 4.550 0.008 0.000 0.284 194 Y C 2.734 178.571 175.900 -0.105 0.000 1.154 194 Y CA 2.579 60.602 58.100 -0.128 0.000 1.149 194 Y CB -0.698 37.809 38.460 0.077 0.000 0.976 194 Y HN 0.090 nan 8.280 nan 0.000 0.505 195 T N 1.351 115.866 114.554 -0.065 0.000 2.684 195 T HA -0.254 4.101 4.350 0.009 0.000 0.267 195 T C 1.922 176.491 174.700 -0.217 0.000 1.036 195 T CA 2.099 64.110 62.100 -0.149 0.000 1.148 195 T CB -0.392 68.509 68.868 0.055 0.000 0.863 195 T HN 0.392 nan 8.240 nan 0.000 0.436 196 M N 0.964 120.466 119.600 -0.164 0.000 2.080 196 M HA -0.114 4.371 4.480 0.009 0.000 0.260 196 M C 2.838 178.988 176.300 -0.252 0.000 1.068 196 M CA 1.752 56.985 55.300 -0.111 0.000 1.109 196 M CB -0.530 32.102 32.600 0.053 0.000 1.342 196 M HN 0.337 nan 8.290 nan 0.000 0.405 197 A N 0.248 122.691 122.820 -0.629 0.000 1.908 197 A HA -0.171 4.154 4.320 0.009 0.000 0.218 197 A C 2.138 179.507 177.584 -0.359 0.000 1.181 197 A CA 1.556 53.198 52.037 -0.658 0.000 0.627 197 A CB -0.440 18.078 19.000 -0.803 0.000 0.818 197 A HN 0.282 nan 8.150 nan 0.000 0.445 198 K N -0.453 119.687 120.400 -0.433 0.000 2.097 198 K HA -0.074 4.251 4.320 0.009 0.000 0.205 198 K C 2.118 178.607 176.600 -0.185 0.000 1.050 198 K CA 1.158 57.250 56.287 -0.326 0.000 0.938 198 K CB -1.134 31.110 32.500 -0.426 0.000 0.718 198 K HN 0.473 nan 8.250 nan 0.000 0.442 199 G N 1.404 110.110 108.800 -0.157 0.000 2.446 199 G HA2 -0.283 3.682 3.960 0.009 0.000 0.217 199 G HA3 -0.283 3.682 3.960 0.009 0.000 0.217 199 G C 1.718 176.588 174.900 -0.051 0.000 1.168 199 G CA 1.408 46.459 45.100 -0.081 0.000 0.771 199 G HN 0.385 nan 8.290 nan 0.000 0.551 200 A N 0.188 122.988 122.820 -0.033 0.000 1.933 200 A HA 0.062 4.387 4.320 0.009 0.000 0.218 200 A C 2.361 179.930 177.584 -0.025 0.000 1.175 200 A CA 1.692 53.732 52.037 0.004 0.000 0.628 200 A CB -0.425 18.633 19.000 0.097 0.000 0.814 200 A HN 0.404 nan 8.150 nan 0.000 0.444 201 L N 0.146 121.336 121.223 -0.056 0.000 2.046 201 L HA -0.147 4.199 4.340 0.009 0.000 0.208 201 L C 2.210 179.053 176.870 -0.045 0.000 1.077 201 L CA 2.312 57.120 54.840 -0.053 0.000 0.747 201 L CB -0.771 41.241 42.059 -0.079 0.000 0.896 201 L HN 0.528 nan 8.230 nan 0.000 0.432 202 E N -0.769 119.399 120.200 -0.053 0.000 2.070 202 E HA -0.233 4.122 4.350 0.009 0.000 0.197 202 E C 2.054 178.636 176.600 -0.030 0.000 1.004 202 E CA 1.166 57.541 56.400 -0.042 0.000 0.805 202 E CB -0.592 29.081 29.700 -0.044 0.000 0.744 202 E HN 0.678 nan 8.360 nan 0.000 0.451 203 G N 1.407 110.191 108.800 -0.027 0.000 2.440 203 G HA2 -0.280 3.686 3.960 0.009 0.000 0.218 203 G HA3 -0.280 3.686 3.960 0.009 0.000 0.218 203 G C 1.557 176.450 174.900 -0.013 0.000 1.154 203 G CA 0.861 45.949 45.100 -0.021 0.000 0.767 203 G HN 0.178 nan 8.290 nan 0.000 0.552 204 L N 0.987 122.205 121.223 -0.008 0.000 2.046 204 L HA -0.021 4.324 4.340 0.009 0.000 0.208 204 L C 2.884 179.755 176.870 0.001 0.000 1.077 204 L CA 2.689 57.537 54.840 0.014 0.000 0.747 204 L CB -1.054 41.021 42.059 0.027 0.000 0.896 204 L HN 0.195 nan 8.230 nan 0.000 0.432 205 T N -0.128 114.416 114.554 -0.017 0.000 2.652 205 T HA -0.216 4.139 4.350 0.009 0.000 0.267 205 T C 1.979 176.667 174.700 -0.021 0.000 1.039 205 T CA 1.967 64.052 62.100 -0.026 0.000 1.153 205 T CB -0.240 68.609 68.868 -0.031 0.000 0.863 205 T HN 0.393 nan 8.240 nan 0.000 0.428 206 R N 0.628 121.118 120.500 -0.017 0.000 2.070 206 R HA -0.023 4.322 4.340 0.009 0.000 0.233 206 R C 2.988 179.283 176.300 -0.008 0.000 1.137 206 R CA 1.483 57.574 56.100 -0.015 0.000 0.945 206 R CB -0.655 29.637 30.300 -0.015 0.000 0.845 206 R HN 0.256 nan 8.270 nan 0.000 0.430 207 S N 0.404 116.104 115.700 -0.000 0.000 2.356 207 S HA -0.142 4.333 4.470 0.009 0.000 0.223 207 S C 2.066 176.677 174.600 0.017 0.000 1.032 207 S CA 1.307 59.514 58.200 0.011 0.000 1.005 207 S CB -0.156 63.057 63.200 0.021 0.000 0.867 207 S HN 0.450 nan 8.310 nan 0.000 0.449 208 A N 1.310 124.140 122.820 0.016 0.000 1.902 208 A HA 0.200 4.525 4.320 0.009 0.000 0.217 208 A C 2.442 180.024 177.584 -0.003 0.000 1.181 208 A CA 1.835 53.877 52.037 0.009 0.000 0.623 208 A CB -1.358 17.637 19.000 -0.008 0.000 0.818 208 A HN 0.721 nan 8.150 nan 0.000 0.443 209 A N -0.444 122.367 122.820 -0.014 0.000 1.883 209 A HA -0.118 4.207 4.320 0.009 0.000 0.217 209 A C 2.155 179.730 177.584 -0.016 0.000 1.186 209 A CA 1.857 53.881 52.037 -0.021 0.000 0.624 209 A CB -0.682 18.299 19.000 -0.031 0.000 0.822 209 A HN 0.601 nan 8.150 nan 0.000 0.444 210 L N -0.382 120.835 121.223 -0.011 0.000 2.017 210 L HA -0.137 4.209 4.340 0.009 0.000 0.208 210 L C 2.354 179.225 176.870 0.002 0.000 1.073 210 L CA 2.595 57.431 54.840 -0.008 0.000 0.745 210 L CB -0.458 41.598 42.059 -0.005 0.000 0.894 210 L HN 0.595 nan 8.230 nan 0.000 0.432 211 E N -1.021 119.185 120.200 0.011 0.000 2.158 211 E HA -0.115 4.240 4.350 0.009 0.000 0.191 211 E C 1.874 178.487 176.600 0.022 0.000 0.982 211 E CA 0.680 57.092 56.400 0.021 0.000 0.823 211 E CB 0.021 29.741 29.700 0.034 0.000 0.766 211 E HN 0.535 nan 8.360 nan 0.000 0.468 212 L N -0.242 120.992 121.223 0.019 0.000 2.607 212 L HA 0.271 4.616 4.340 0.009 0.000 0.228 212 L C 2.154 179.036 176.870 0.021 0.000 1.123 212 L CA 0.127 54.982 54.840 0.025 0.000 0.890 212 L CB 0.108 42.187 42.059 0.032 0.000 1.103 212 L HN 0.109 nan 8.230 nan 0.000 0.468 213 A N 1.558 124.384 122.820 0.009 0.000 1.908 213 A HA -0.114 4.211 4.320 0.009 0.000 0.218 213 A C -0.028 177.565 177.584 0.015 0.000 1.181 213 A CA 1.602 53.641 52.037 0.002 0.000 0.627 213 A CB -1.588 17.402 19.000 -0.016 0.000 0.818 213 A HN 0.279 nan 8.150 nan 0.000 0.445 214 P HA -0.084 nan 4.420 nan 0.000 0.219 214 P C 0.945 178.261 177.300 0.027 0.000 1.146 214 P CA 0.816 63.927 63.100 0.019 0.000 0.808 214 P CB -0.068 31.640 31.700 0.014 0.000 0.779 215 L N -1.300 119.940 121.223 0.027 0.000 2.611 215 L HA 0.133 4.478 4.340 0.009 0.000 0.229 215 L C 0.475 177.388 176.870 0.072 0.000 1.137 215 L CA 0.197 55.053 54.840 0.028 0.000 0.901 215 L CB -0.665 41.387 42.059 -0.012 0.000 1.098 215 L HN -0.023 nan 8.230 nan 0.000 0.456 216 Q N 0.176 120.023 119.800 0.078 0.000 2.481 216 Q HA -0.210 4.135 4.340 0.009 0.000 0.272 216 Q C -0.168 175.932 176.000 0.166 0.000 1.157 216 Q CA 0.631 56.501 55.803 0.112 0.000 0.935 216 Q CB -1.614 27.206 28.738 0.138 0.000 1.338 216 Q HN 0.509 nan 8.270 nan 0.000 0.494 217 I N 1.430 122.075 120.570 0.124 0.000 2.312 217 I HA 0.213 4.388 4.170 0.009 0.000 0.291 217 I C 0.662 176.825 176.117 0.076 0.000 1.031 217 I CA -0.199 61.194 61.300 0.154 0.000 1.293 217 I CB 0.755 38.837 38.000 0.137 0.000 1.403 217 I HN 0.011 nan 8.210 nan 0.000 0.484 218 R N 5.060 125.600 120.500 0.068 0.000 2.410 218 R HA 0.607 4.952 4.340 0.009 0.000 0.288 218 R C -0.985 175.297 176.300 -0.030 0.000 1.051 218 R CA -0.602 55.501 56.100 0.005 0.000 1.021 218 R CB 1.597 31.894 30.300 -0.004 0.000 1.032 218 R HN 0.364 nan 8.270 nan 0.000 0.481 219 V N 3.576 123.464 119.914 -0.044 0.000 2.447 219 V HA 0.351 4.476 4.120 0.009 0.000 0.292 219 V C -0.531 175.533 176.094 -0.051 0.000 1.021 219 V CA -0.931 61.333 62.300 -0.062 0.000 0.850 219 V CB 1.371 33.159 31.823 -0.057 0.000 1.005 219 V HN 0.780 nan 8.190 nan 0.000 0.426 220 N N 2.241 120.910 118.700 -0.053 0.000 2.405 220 N HA 0.710 5.455 4.740 0.009 0.000 0.285 220 N C -0.230 175.259 175.510 -0.036 0.000 1.262 220 N CA -0.365 52.663 53.050 -0.037 0.000 0.773 220 N CB 2.957 41.428 38.487 -0.027 0.000 1.490 220 N HN 0.780 nan 8.380 nan 0.000 0.486 221 G N -0.444 108.342 108.800 -0.024 0.000 2.432 221 G HA2 0.598 4.564 3.960 0.009 0.000 0.331 221 G HA3 0.598 4.564 3.960 0.009 0.000 0.331 221 G C -1.045 173.850 174.900 -0.009 0.000 1.170 221 G CA -0.339 44.747 45.100 -0.023 0.000 0.943 221 G HN 0.262 nan 8.290 nan 0.000 0.483 222 V N 0.412 120.320 119.914 -0.009 0.000 2.531 222 V HA 0.756 4.881 4.120 0.009 0.000 0.301 222 V C 0.401 176.492 176.094 -0.005 0.000 1.034 222 V CA -0.483 61.818 62.300 0.002 0.000 0.865 222 V CB 1.897 33.726 31.823 0.009 0.000 0.995 222 V HN 1.034 nan 8.190 nan 0.000 0.424 223 G N 5.610 114.409 108.800 -0.002 0.000 2.660 223 G HA2 0.668 4.633 3.960 0.009 0.000 0.305 223 G HA3 0.668 4.633 3.960 0.009 0.000 0.305 223 G C -3.044 171.857 174.900 0.002 0.000 1.329 223 G CA -1.500 43.597 45.100 -0.006 0.000 1.000 223 G HN 0.486 nan 8.290 nan 0.000 0.514 224 P HA 0.201 nan 4.420 nan 0.000 0.272 224 P C 0.937 178.244 177.300 0.012 0.000 1.230 224 P CA -0.002 63.099 63.100 0.001 0.000 0.788 224 P CB 1.703 33.395 31.700 -0.014 0.000 0.949 225 G N 1.017 109.835 108.800 0.031 0.000 2.680 225 G HA2 0.244 4.210 3.960 0.009 0.000 0.224 225 G HA3 0.244 4.210 3.960 0.009 0.000 0.224 225 G C -0.468 174.456 174.900 0.039 0.000 1.454 225 G CA -0.020 45.135 45.100 0.091 0.000 0.900 225 G HN 0.370 nan 8.290 nan 0.000 0.570 226 L N 1.427 122.635 121.223 -0.025 0.000 2.349 226 L HA 0.593 4.939 4.340 0.009 0.000 0.278 226 L C -1.089 175.745 176.870 -0.061 0.000 0.996 226 L CA -0.437 54.352 54.840 -0.086 0.000 0.825 226 L CB 2.407 44.355 42.059 -0.186 0.000 1.243 226 L HN 0.096 nan 8.230 nan 0.000 0.412 227 S N 1.305 116.977 115.700 -0.046 0.000 2.571 227 S HA 0.337 4.812 4.470 0.009 0.000 0.284 227 S C -0.049 174.556 174.600 0.007 0.000 1.128 227 S CA -0.704 57.487 58.200 -0.016 0.000 0.970 227 S CB 2.206 65.398 63.200 -0.013 0.000 1.039 227 S HN 0.760 nan 8.310 nan 0.000 0.485 228 V N 0.930 120.867 119.914 0.039 0.000 5.827 228 V HA -0.189 3.936 4.120 0.009 0.000 0.194 228 V C -0.213 175.943 176.094 0.104 0.000 0.697 228 V CA 0.181 62.527 62.300 0.076 0.000 0.531 228 V CB -2.007 29.848 31.823 0.053 0.000 0.266 228 V HN 0.738 nan 8.190 nan 0.000 0.447 229 L N 4.474 125.795 121.223 0.164 0.000 2.456 229 L HA 0.626 4.971 4.340 0.009 0.000 0.272 229 L C 0.526 177.588 176.870 0.320 0.000 1.189 229 L CA 0.460 55.438 54.840 0.230 0.000 0.846 229 L CB 1.361 43.572 42.059 0.255 0.000 1.111 229 L HN 0.570 nan 8.230 nan 0.000 0.475 230 V N 2.558 122.614 119.914 0.237 0.000 2.481 230 V HA 0.300 4.425 4.120 0.009 0.000 0.286 230 V C -0.126 176.044 176.094 0.126 0.000 1.042 230 V CA -0.616 61.767 62.300 0.137 0.000 0.928 230 V CB 1.204 33.081 31.823 0.090 0.000 0.986 230 V HN 0.848 nan 8.190 nan 0.000 0.462 231 D N 1.166 121.485 120.400 -0.135 0.000 2.881 231 D HA 0.041 4.687 4.640 0.009 0.000 0.240 231 D C 0.213 176.435 176.300 -0.129 0.000 1.249 231 D CA -0.437 53.363 54.000 -0.333 0.000 0.839 231 D CB -0.279 40.021 40.800 -0.833 0.000 1.042 231 D HN 0.664 nan 8.370 nan 0.000 0.475 232 D N 1.328 121.725 120.400 -0.006 0.000 2.885 232 D HA 0.111 4.756 4.640 0.009 0.000 0.234 232 D C 0.488 176.816 176.300 0.046 0.000 1.129 232 D CA -0.349 53.659 54.000 0.013 0.000 0.991 232 D CB -0.677 40.145 40.800 0.036 0.000 1.137 232 D HN 0.564 nan 8.370 nan 0.000 0.459 233 M N -3.392 116.227 119.600 0.031 0.000 2.853 233 M HA 0.485 4.971 4.480 0.009 0.000 0.273 233 M C -3.198 173.123 176.300 0.035 0.000 1.128 233 M CA -1.750 53.588 55.300 0.063 0.000 0.814 233 M CB 1.165 33.849 32.600 0.140 0.000 1.667 233 M HN -0.397 nan 8.290 nan 0.000 0.519 234 P HA 0.216 nan 4.420 nan 0.000 0.265 234 P C -2.226 175.110 177.300 0.060 0.000 1.187 234 P CA -0.547 62.571 63.100 0.029 0.000 0.766 234 P CB -0.101 31.614 31.700 0.025 0.000 0.820 235 P HA -0.211 nan 4.420 nan 0.000 0.218 235 P C 1.056 178.450 177.300 0.157 0.000 1.146 235 P CA 1.707 64.873 63.100 0.110 0.000 0.813 235 P CB -0.158 31.575 31.700 0.055 0.000 0.778 236 A N -1.127 121.739 122.820 0.077 0.000 1.970 236 A HA -0.050 4.276 4.320 0.009 0.000 0.216 236 A C 2.213 179.795 177.584 -0.002 0.000 1.170 236 A CA 1.156 53.218 52.037 0.042 0.000 0.645 236 A CB -1.252 17.758 19.000 0.017 0.000 0.816 236 A HN 0.055 nan 8.150 nan 0.000 0.447 237 V N -2.454 117.450 119.914 -0.016 0.000 2.788 237 V HA -0.144 3.981 4.120 0.009 0.000 0.251 237 V C 2.026 177.973 176.094 -0.245 0.000 1.068 237 V CA 1.243 63.445 62.300 -0.163 0.000 1.090 237 V CB -0.591 31.165 31.823 -0.113 0.000 0.710 237 V HN 0.843 nan 8.190 nan 0.000 0.467 238 W N 1.084 122.279 121.300 -0.175 0.000 2.379 238 W HA -0.112 4.552 4.660 0.007 0.000 0.307 238 W C 2.411 178.885 176.519 -0.075 0.000 1.200 238 W CA 1.711 59.006 57.345 -0.084 0.000 1.297 238 W CB -0.002 29.444 29.460 -0.022 0.000 1.140 238 W HN 0.108 nan 8.180 nan 0.000 0.507 239 E N -0.023 120.189 120.200 0.020 0.000 2.077 239 E HA -0.104 4.251 4.350 0.009 0.000 0.193 239 E C 2.401 178.891 176.600 -0.182 0.000 0.989 239 E CA 1.643 57.968 56.400 -0.125 0.000 0.800 239 E CB -1.244 28.457 29.700 0.002 0.000 0.746 239 E HN 0.314 nan 8.360 nan 0.000 0.452 240 G N 0.271 108.977 108.800 -0.157 0.000 2.599 240 G HA2 -0.335 3.630 3.960 0.009 0.000 0.219 240 G HA3 -0.335 3.630 3.960 0.009 0.000 0.219 240 G C 1.459 176.277 174.900 -0.138 0.000 1.193 240 G CA 1.611 46.612 45.100 -0.164 0.000 0.778 240 G HN 0.458 nan 8.290 nan 0.000 0.589 241 H N -0.127 118.869 119.070 -0.124 0.000 2.353 241 H HA 0.052 4.613 4.556 0.008 0.000 0.300 241 H C 2.981 178.130 175.328 -0.299 0.000 1.090 241 H CA 0.880 56.827 56.048 -0.169 0.000 1.327 241 H CB 0.019 29.703 29.762 -0.131 0.000 1.383 241 H HN 0.217 nan 8.280 nan 0.000 0.508 242 R N 0.580 120.892 120.500 -0.313 0.000 2.103 242 R HA -0.128 4.217 4.340 0.009 0.000 0.242 242 R C 2.285 178.419 176.300 -0.278 0.000 1.142 242 R CA 1.711 57.570 56.100 -0.401 0.000 0.960 242 R CB -0.187 29.769 30.300 -0.573 0.000 0.858 242 R HN 0.367 nan 8.270 nan 0.000 0.439 243 S N -0.165 115.414 115.700 -0.201 0.000 2.593 243 S HA 0.125 4.600 4.470 0.009 0.000 0.217 243 S C 1.228 175.768 174.600 -0.100 0.000 0.966 243 S CA 0.165 58.284 58.200 -0.135 0.000 0.914 243 S CB 0.374 63.515 63.200 -0.099 0.000 0.776 243 S HN 0.010 nan 8.310 nan 0.000 0.523 244 K N 1.387 121.713 120.400 -0.122 0.000 2.379 244 K HA 0.347 4.672 4.320 0.009 0.000 0.194 244 K C 0.064 176.620 176.600 -0.074 0.000 1.031 244 K CA -0.196 56.064 56.287 -0.045 0.000 1.037 244 K CB -0.148 32.389 32.500 0.062 0.000 0.824 244 K HN 0.320 nan 8.250 nan 0.000 0.516 245 V N 3.614 123.375 119.914 -0.255 0.000 2.521 245 V HA 0.012 4.137 4.120 0.009 0.000 0.286 245 V C -1.502 174.541 176.094 -0.086 0.000 1.034 245 V CA -0.812 61.369 62.300 -0.199 0.000 1.045 245 V CB 1.016 32.678 31.823 -0.268 0.000 0.974 245 V HN 0.059 nan 8.190 nan 0.000 0.480 246 P HA -0.025 nan 4.420 nan 0.000 0.215 246 P C 0.346 177.568 177.300 -0.130 0.000 1.157 246 P CA 0.213 63.278 63.100 -0.058 0.000 0.856 246 P CB 0.193 31.871 31.700 -0.036 0.000 0.786 247 L N 0.600 121.694 121.223 -0.215 0.000 2.385 247 L HA 0.114 4.459 4.340 0.009 0.000 0.281 247 L C -0.099 176.513 176.870 -0.429 0.000 1.106 247 L CA 0.051 54.606 54.840 -0.476 0.000 0.856 247 L CB -1.561 40.112 42.059 -0.645 0.000 1.186 247 L HN 0.143 nan 8.230 nan 0.000 0.453 248 Y N 1.936 122.210 120.300 -0.043 0.000 4.766 248 Y HA -0.349 4.206 4.550 0.008 0.000 0.289 248 Y C 1.160 177.017 175.900 -0.071 0.000 0.965 248 Y CA 0.594 58.664 58.100 -0.051 0.000 1.738 248 Y CB -2.259 36.171 38.460 -0.049 0.000 1.062 248 Y HN 0.700 nan 8.280 nan 0.000 0.440 249 Q N -0.400 119.413 119.800 0.021 0.000 2.453 249 Q HA -0.219 4.126 4.340 0.009 0.000 0.294 249 Q C 0.175 176.119 176.000 -0.093 0.000 1.295 249 Q CA 1.714 57.485 55.803 -0.054 0.000 0.853 249 Q CB -1.205 27.504 28.738 -0.048 0.000 1.193 249 Q HN 0.827 nan 8.270 nan 0.000 0.461 250 R N -1.103 119.351 120.500 -0.076 0.000 2.710 250 R HA 0.609 4.954 4.340 0.009 0.000 0.270 250 R C -1.175 175.050 176.300 -0.124 0.000 1.021 250 R CA -0.960 55.059 56.100 -0.135 0.000 0.889 250 R CB 1.175 31.429 30.300 -0.077 0.000 1.243 250 R HN 0.024 nan 8.270 nan 0.000 0.464 251 D N 1.290 121.589 120.400 -0.168 0.000 2.361 251 D HA 0.030 4.675 4.640 0.009 0.000 0.239 251 D C -0.052 176.231 176.300 -0.029 0.000 1.200 251 D CA -0.274 53.659 54.000 -0.111 0.000 0.915 251 D CB 0.900 41.642 40.800 -0.096 0.000 1.170 251 D HN 0.623 nan 8.370 nan 0.000 0.444 252 S N -0.183 115.513 115.700 -0.007 0.000 2.624 252 S HA 0.348 4.823 4.470 0.009 0.000 0.263 252 S C 0.383 174.997 174.600 0.023 0.000 1.287 252 S CA -0.645 57.569 58.200 0.024 0.000 0.990 252 S CB 0.739 63.956 63.200 0.028 0.000 0.950 252 S HN 0.702 nan 8.310 nan 0.000 0.561 253 S N 0.478 116.192 115.700 0.023 0.000 2.669 253 S HA 0.649 5.124 4.470 0.009 0.000 0.270 253 S C 1.309 175.921 174.600 0.021 0.000 1.225 253 S CA -0.465 57.749 58.200 0.022 0.000 0.991 253 S CB 0.694 63.902 63.200 0.012 0.000 0.987 253 S HN 1.282 nan 8.310 nan 0.000 0.552 254 A N 1.434 124.267 122.820 0.022 0.000 1.877 254 A HA 0.151 4.476 4.320 0.009 0.000 0.216 254 A C 2.411 180.007 177.584 0.020 0.000 1.186 254 A CA 1.851 53.900 52.037 0.020 0.000 0.620 254 A CB -1.766 17.246 19.000 0.020 0.000 0.822 254 A HN 1.391 nan 8.150 nan 0.000 0.443 255 A N -0.231 122.601 122.820 0.019 0.000 1.908 255 A HA -0.222 4.103 4.320 0.009 0.000 0.218 255 A C 1.869 179.467 177.584 0.023 0.000 1.181 255 A CA 1.816 53.866 52.037 0.021 0.000 0.627 255 A CB -0.627 18.383 19.000 0.017 0.000 0.818 255 A HN 0.643 nan 8.150 nan 0.000 0.445 256 E N -0.672 119.541 120.200 0.022 0.000 2.209 256 E HA -0.130 4.225 4.350 0.009 0.000 0.196 256 E C 1.830 178.448 176.600 0.030 0.000 0.993 256 E CA 1.299 57.717 56.400 0.028 0.000 0.819 256 E CB -0.141 29.581 29.700 0.037 0.000 0.745 256 E HN 0.490 nan 8.360 nan 0.000 0.477 257 V N 0.322 120.252 119.914 0.026 0.000 2.426 257 V HA -0.173 3.952 4.120 0.009 0.000 0.242 257 V C 2.360 178.471 176.094 0.028 0.000 1.036 257 V CA 1.518 63.833 62.300 0.024 0.000 1.044 257 V CB -0.200 31.633 31.823 0.017 0.000 0.688 257 V HN 0.328 nan 8.190 nan 0.000 0.462 258 S N 0.257 115.972 115.700 0.026 0.000 2.382 258 S HA -0.255 4.221 4.470 0.009 0.000 0.228 258 S C 1.604 176.227 174.600 0.039 0.000 1.027 258 S CA 1.641 59.856 58.200 0.026 0.000 0.991 258 S CB -0.608 62.605 63.200 0.022 0.000 0.823 258 S HN 0.550 nan 8.310 nan 0.000 0.469 259 D N 1.607 122.035 120.400 0.046 0.000 2.182 259 D HA -0.055 4.590 4.640 0.009 0.000 0.201 259 D C 2.067 178.427 176.300 0.100 0.000 0.986 259 D CA 1.055 55.093 54.000 0.064 0.000 0.847 259 D CB -0.497 40.331 40.800 0.047 0.000 0.942 259 D HN 0.392 nan 8.370 nan 0.000 0.467 260 V N 0.554 120.519 119.914 0.085 0.000 2.307 260 V HA -0.195 3.930 4.120 0.009 0.000 0.245 260 V C 2.687 178.865 176.094 0.139 0.000 1.045 260 V CA 0.945 63.319 62.300 0.123 0.000 1.024 260 V CB -0.532 31.338 31.823 0.078 0.000 0.651 260 V HN 0.055 nan 8.190 nan 0.000 0.449 261 V N -0.091 119.866 119.914 0.071 0.000 2.287 261 V HA -0.269 3.856 4.120 0.009 0.000 0.248 261 V C 2.296 178.400 176.094 0.017 0.000 1.053 261 V CA 2.196 64.513 62.300 0.028 0.000 1.027 261 V CB -0.598 31.223 31.823 -0.003 0.000 0.646 261 V HN 0.403 nan 8.190 nan 0.000 0.447 262 I N -0.678 119.913 120.570 0.036 0.000 2.286 262 I HA -0.227 3.948 4.170 0.009 0.000 0.248 262 I C 2.149 178.310 176.117 0.072 0.000 1.115 262 I CA 1.619 62.936 61.300 0.028 0.000 1.392 262 I CB -0.589 37.441 38.000 0.051 0.000 1.065 262 I HN 0.358 nan 8.210 nan 0.000 0.418 263 F N 0.711 120.666 119.950 0.009 0.000 2.146 263 F HA -0.174 4.352 4.527 -0.003 0.000 0.298 263 F C 2.145 177.957 175.800 0.020 0.000 1.096 263 F CA 1.617 59.628 58.000 0.019 0.000 1.275 263 F CB -0.415 38.596 39.000 0.018 0.000 1.008 263 F HN -0.074 nan 8.300 nan 0.000 0.480 264 L N -0.695 120.432 121.223 -0.160 0.000 2.191 264 L HA -0.264 4.082 4.340 0.009 0.000 0.212 264 L C 2.407 179.138 176.870 -0.232 0.000 1.103 264 L CA 0.946 55.635 54.840 -0.252 0.000 0.769 264 L CB -0.816 41.219 42.059 -0.039 0.000 0.908 264 L HN 0.307 nan 8.230 nan 0.000 0.438 265 C N -0.758 118.448 119.300 -0.157 0.000 2.468 265 C HA -0.000 4.465 4.460 0.009 0.000 0.277 265 C C 1.933 176.882 174.990 -0.069 0.000 1.400 265 C CA 0.007 58.963 59.018 -0.102 0.000 1.770 265 C CB -0.839 26.827 27.740 -0.123 0.000 1.905 265 C HN 0.580 nan 8.230 nan 0.000 0.519 266 S N 1.235 116.852 115.700 -0.138 0.000 2.584 266 S HA 0.114 4.589 4.470 0.009 0.000 0.270 266 S C 1.164 175.684 174.600 -0.134 0.000 1.346 266 S CA 0.392 58.535 58.200 -0.095 0.000 1.018 266 S CB 0.819 63.968 63.200 -0.085 0.000 0.899 266 S HN 0.594 nan 8.310 nan 0.000 0.542 267 S N 1.226 116.889 115.700 -0.062 0.000 2.507 267 S HA -0.047 4.428 4.470 0.009 0.000 0.235 267 S C 1.238 175.806 174.600 -0.053 0.000 0.988 267 S CA 0.535 58.707 58.200 -0.047 0.000 0.944 267 S CB -0.477 62.709 63.200 -0.023 0.000 0.762 267 S HN 0.762 nan 8.310 nan 0.000 0.526 268 K N 1.543 121.896 120.400 -0.080 0.000 2.365 268 K HA 0.288 4.613 4.320 0.009 0.000 0.199 268 K C 1.456 177.999 176.600 -0.095 0.000 1.045 268 K CA 0.873 57.145 56.287 -0.026 0.000 0.962 268 K CB -0.210 32.348 32.500 0.096 0.000 0.759 268 K HN 0.503 nan 8.250 nan 0.000 0.469 269 A N 1.092 123.731 122.820 -0.302 0.000 2.610 269 A HA 0.056 4.381 4.320 0.009 0.000 0.286 269 A C 1.021 178.548 177.584 -0.095 0.000 1.306 269 A CA -0.352 51.502 52.037 -0.305 0.000 0.942 269 A CB -0.348 18.218 19.000 -0.722 0.000 1.112 269 A HN 0.300 nan 8.150 nan 0.000 0.527 270 K N -1.861 118.530 120.400 -0.015 0.000 2.525 270 K HA -0.005 4.320 4.320 0.009 0.000 0.192 270 K C 0.871 177.537 176.600 0.109 0.000 1.029 270 K CA 0.796 57.102 56.287 0.032 0.000 1.029 270 K CB -0.279 32.244 32.500 0.039 0.000 0.814 270 K HN 0.364 nan 8.250 nan 0.000 0.503 271 Y N 1.535 121.830 120.300 -0.009 0.000 2.458 271 Y HA 0.353 4.907 4.550 0.007 0.000 0.256 271 Y C 0.059 175.965 175.900 0.009 0.000 1.159 271 Y CA -0.965 57.139 58.100 0.007 0.000 1.261 271 Y CB 0.564 39.034 38.460 0.017 0.000 1.119 271 Y HN -0.093 nan 8.280 nan 0.000 0.524 272 I N 0.980 121.576 120.570 0.044 0.000 2.352 272 I HA 0.233 4.408 4.170 0.009 0.000 0.290 272 I C 0.173 176.259 176.117 -0.052 0.000 1.036 272 I CA 0.120 61.422 61.300 0.004 0.000 1.336 272 I CB 1.037 39.059 38.000 0.037 0.000 1.407 272 I HN -0.070 nan 8.210 nan 0.000 0.497 273 T N 3.487 117.996 114.554 -0.074 0.000 2.942 273 T HA 0.518 4.873 4.350 0.009 0.000 0.327 273 T C 0.304 174.971 174.700 -0.055 0.000 1.360 273 T CA 0.277 62.336 62.100 -0.067 0.000 1.055 273 T CB 1.458 70.276 68.868 -0.084 0.000 1.261 273 T HN 0.970 nan 8.240 nan 0.000 0.485 274 G N 2.280 111.056 108.800 -0.041 0.000 2.153 274 G HA2 -0.188 3.777 3.960 0.009 0.000 0.252 274 G HA3 -0.188 3.777 3.960 0.009 0.000 0.252 274 G C 0.223 175.110 174.900 -0.022 0.000 0.994 274 G CA 1.016 46.097 45.100 -0.032 0.000 0.698 274 G HN 1.486 nan 8.290 nan 0.000 0.521 275 T N -2.503 112.041 114.554 -0.016 0.000 2.912 275 T HA 0.646 5.001 4.350 0.009 0.000 0.288 275 T C 0.016 174.714 174.700 -0.003 0.000 1.030 275 T CA -0.281 61.816 62.100 -0.004 0.000 1.020 275 T CB 2.465 71.339 68.868 0.010 0.000 1.056 275 T HN 0.641 nan 8.240 nan 0.000 0.480 276 C N 2.768 122.067 119.300 -0.001 0.000 2.351 276 C HA 0.721 5.186 4.460 0.009 0.000 0.326 276 C C -0.087 174.908 174.990 0.008 0.000 1.272 276 C CA -0.697 58.319 59.018 -0.002 0.000 1.650 276 C CB 0.693 28.426 27.740 -0.012 0.000 2.257 276 C HN 0.816 nan 8.230 nan 0.000 0.505 277 V N 4.755 124.678 119.914 0.015 0.000 2.357 277 V HA 0.279 4.404 4.120 0.009 0.000 0.284 277 V C 0.081 176.184 176.094 0.015 0.000 1.018 277 V CA -0.590 61.724 62.300 0.023 0.000 0.841 277 V CB 0.971 32.822 31.823 0.047 0.000 0.991 277 V HN 0.852 nan 8.190 nan 0.000 0.437 278 K N 3.809 124.214 120.400 0.009 0.000 2.350 278 K HA 0.511 4.836 4.320 0.009 0.000 0.279 278 K C -0.720 175.887 176.600 0.011 0.000 1.027 278 K CA -0.454 55.837 56.287 0.007 0.000 0.969 278 K CB 1.155 33.657 32.500 0.002 0.000 0.954 278 K HN 0.393 nan 8.250 nan 0.000 0.474 279 V N 3.432 123.354 119.914 0.014 0.000 2.315 279 V HA 0.058 4.183 4.120 0.009 0.000 0.265 279 V C -0.475 175.631 176.094 0.020 0.000 1.019 279 V CA -0.502 61.808 62.300 0.016 0.000 0.824 279 V CB 0.299 32.134 31.823 0.020 0.000 1.072 279 V HN 1.010 nan 8.190 nan 0.000 0.448 280 D N 1.679 122.092 120.400 0.021 0.000 2.530 280 D HA 0.142 4.787 4.640 0.009 0.000 0.253 280 D C 1.303 177.623 176.300 0.033 0.000 1.338 280 D CA 0.407 54.432 54.000 0.042 0.000 0.806 280 D CB 0.545 41.387 40.800 0.070 0.000 1.160 280 D HN 0.659 nan 8.370 nan 0.000 0.514 281 G N 0.683 109.476 108.800 -0.011 0.000 2.233 281 G HA2 -0.088 3.877 3.960 0.009 0.000 0.270 281 G HA3 -0.088 3.877 3.960 0.009 0.000 0.270 281 G C 1.277 176.143 174.900 -0.057 0.000 1.011 281 G CA 0.834 45.889 45.100 -0.074 0.000 0.762 281 G HN 1.469 nan 8.290 nan 0.000 0.511 282 G N -1.953 106.841 108.800 -0.009 0.000 2.143 282 G HA2 -0.295 3.670 3.960 0.009 0.000 0.249 282 G HA3 -0.295 3.670 3.960 0.009 0.000 0.249 282 G C 0.890 175.834 174.900 0.073 0.000 0.981 282 G CA 1.144 46.247 45.100 0.005 0.000 0.665 282 G HN 1.391 nan 8.290 nan 0.000 0.528 283 Y N 2.488 122.753 120.300 -0.059 0.000 2.207 283 Y HA -0.153 4.402 4.550 0.008 0.000 0.287 283 Y C 2.819 178.695 175.900 -0.040 0.000 1.156 283 Y CA 2.220 60.289 58.100 -0.050 0.000 1.182 283 Y CB -0.523 37.906 38.460 -0.051 0.000 0.979 283 Y HN 0.639 nan 8.280 nan 0.000 0.521 284 S N -0.707 114.954 115.700 -0.065 0.000 2.507 284 S HA -0.118 4.357 4.470 0.009 0.000 0.235 284 S C 1.730 176.266 174.600 -0.107 0.000 0.988 284 S CA 1.130 59.245 58.200 -0.141 0.000 0.944 284 S CB -0.895 62.258 63.200 -0.079 0.000 0.762 284 S HN 0.492 nan 8.310 nan 0.000 0.526 285 L N 2.094 123.280 121.223 -0.062 0.000 2.554 285 L HA 0.136 4.482 4.340 0.009 0.000 0.226 285 L C 1.437 178.278 176.870 -0.048 0.000 1.137 285 L CA 0.358 55.170 54.840 -0.046 0.000 0.863 285 L CB -0.974 41.070 42.059 -0.025 0.000 0.985 285 L HN 0.451 nan 8.230 nan 0.000 0.451 286 T N -0.611 113.902 114.554 -0.069 0.000 2.847 286 T HA 0.588 4.943 4.350 0.009 0.000 0.279 286 T C 0.021 174.676 174.700 -0.075 0.000 0.984 286 T CA -0.766 61.304 62.100 -0.049 0.000 0.988 286 T CB 1.712 70.581 68.868 0.002 0.000 1.040 286 T HN 0.324 nan 8.240 nan 0.000 0.528 287 R N -0.367 120.108 120.500 -0.041 0.000 2.799 287 R HA 0.787 5.132 4.340 0.009 0.000 0.270 287 R C -0.459 175.831 176.300 -0.016 0.000 1.010 287 R CA -1.269 54.808 56.100 -0.038 0.000 0.916 287 R CB 1.084 31.368 30.300 -0.028 0.000 1.228 287 R HN 0.797 nan 8.270 nan 0.000 0.469 288 A N 0.000 122.813 122.820 -0.012 0.000 2.254 288 A HA 0.000 4.325 4.320 0.009 0.000 0.244 288 A CA 0.000 52.040 52.037 0.004 0.000 0.836 288 A CB 0.000 19.003 19.000 0.005 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486