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 1vr0_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIDLIISADD IKEEKVKNKT AVVIDXLRAT SVITTALNNG CKRVVPVLTV DATA SEQUENCE EEALKKVKEY GKDAILGGER KGLKIEGFDF SNSPXEYTED VVKGKTLIXT DATA SEQUENCE TTNGTRAIKG SETARDILIG SVLNGEAVAE KIVELNNDVV IVNAGTYGEF DATA SEQUENCE SIDDFICSGY IINCVXDRXK KLELTDAATT AQYVYKTNED IKGFVKYAKH DATA SEQUENCE YKRIXELGLK KDFEYCCKKD IVKLVPQYTN GEIL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.593 176.600 -0.012 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3 I N 1.790 122.353 120.570 -0.012 0.000 2.436 3 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 3 I C -0.730 175.380 176.117 -0.010 0.000 1.010 3 I CA -0.631 60.658 61.300 -0.018 0.000 1.098 3 I CB 1.847 39.829 38.000 -0.031 0.000 1.266 3 I HN 0.570 nan 8.210 nan 0.000 0.434 4 D N 5.566 125.961 120.400 -0.008 0.000 2.467 4 D HA 0.736 5.376 4.640 -0.000 0.000 0.245 4 D C -1.489 174.811 176.300 0.001 0.000 1.038 4 D CA -0.400 53.603 54.000 0.006 0.000 1.038 4 D CB 2.551 43.359 40.800 0.013 0.000 1.278 4 D HN 0.401 nan 8.370 nan 0.000 0.564 5 L N 1.284 122.521 121.223 0.023 0.000 2.455 5 L HA 0.573 4.913 4.340 -0.000 0.000 0.264 5 L C -1.476 175.430 176.870 0.060 0.000 0.968 5 L CA -0.539 54.317 54.840 0.026 0.000 0.827 5 L CB 1.522 43.594 42.059 0.023 0.000 1.317 5 L HN 0.406 nan 8.230 nan 0.000 0.407 6 I N 5.277 125.874 120.570 0.045 0.000 2.404 6 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 6 I C 1.138 177.288 176.117 0.055 0.000 0.992 6 I CA -0.522 60.810 61.300 0.054 0.000 1.149 6 I CB 2.070 40.089 38.000 0.030 0.000 1.315 6 I HN 0.705 nan 8.210 nan 0.000 0.446 7 I N 2.371 122.991 120.570 0.084 0.000 3.059 7 I HA 0.132 4.302 4.170 -0.000 0.000 0.270 7 I C 0.689 176.818 176.117 0.020 0.000 1.238 7 I CA 0.334 61.675 61.300 0.068 0.000 1.478 7 I CB 0.006 38.131 38.000 0.208 0.000 1.097 7 I HN 0.567 nan 8.210 nan 0.000 0.455 8 S N -0.513 115.204 115.700 0.029 0.000 2.578 8 S HA 0.639 5.109 4.470 -0.000 0.000 0.272 8 S C 0.475 175.079 174.600 0.006 0.000 1.145 8 S CA -0.307 57.900 58.200 0.012 0.000 0.835 8 S CB 1.235 64.458 63.200 0.039 0.000 1.104 8 S HN 0.188 nan 8.310 nan 0.000 0.458 9 A N 1.022 123.835 122.820 -0.011 0.000 1.986 9 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 9 A C 1.366 178.953 177.584 0.005 0.000 1.171 9 A CA 2.067 54.097 52.037 -0.013 0.000 0.640 9 A CB -0.923 18.060 19.000 -0.029 0.000 0.811 9 A HN 0.818 nan 8.150 nan 0.000 0.451 10 D N -0.218 120.193 120.400 0.018 0.000 2.340 10 D HA 0.029 4.669 4.640 -0.000 0.000 0.220 10 D C 0.103 176.422 176.300 0.032 0.000 1.039 10 D CA 0.432 54.449 54.000 0.028 0.000 0.866 10 D CB 0.086 40.909 40.800 0.038 0.000 0.913 10 D HN 0.433 nan 8.370 nan 0.000 0.523 11 D N 0.071 120.491 120.400 0.033 0.000 2.501 11 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 11 D C 0.552 176.872 176.300 0.033 0.000 1.202 11 D CA -0.192 53.831 54.000 0.039 0.000 0.829 11 D CB 1.431 42.265 40.800 0.055 0.000 1.023 11 D HN 0.201 nan 8.370 nan 0.000 0.499 12 I N 1.403 121.987 120.570 0.024 0.000 2.496 12 I HA 0.060 4.230 4.170 -0.000 0.000 0.285 12 I C 0.369 176.498 176.117 0.021 0.000 1.080 12 I CA 0.368 61.680 61.300 0.019 0.000 1.404 12 I CB 0.570 38.577 38.000 0.011 0.000 1.403 12 I HN -0.453 nan 8.210 nan 0.000 0.539 13 K N 5.384 125.797 120.400 0.021 0.000 2.345 13 K HA 0.268 4.588 4.320 -0.000 0.000 0.255 13 K C 0.419 177.030 176.600 0.019 0.000 0.934 13 K CA -0.652 55.647 56.287 0.020 0.000 0.801 13 K CB 2.169 34.682 32.500 0.022 0.000 1.137 13 K HN 0.452 nan 8.250 nan 0.000 0.424 14 E N 2.008 122.219 120.200 0.018 0.000 2.114 14 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 14 E C 1.463 178.073 176.600 0.017 0.000 1.008 14 E CA 1.759 58.170 56.400 0.018 0.000 0.810 14 E CB 0.251 29.962 29.700 0.018 0.000 0.739 14 E HN 0.621 nan 8.360 nan 0.000 0.456 15 E N 1.095 121.305 120.200 0.016 0.000 2.209 15 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 15 E C 1.365 177.974 176.600 0.014 0.000 0.993 15 E CA 1.180 57.589 56.400 0.014 0.000 0.819 15 E CB -0.217 29.492 29.700 0.014 0.000 0.745 15 E HN 0.215 nan 8.360 nan 0.000 0.477 16 K N 0.394 120.804 120.400 0.016 0.000 2.418 16 K HA 0.106 4.426 4.320 -0.000 0.000 0.195 16 K C 1.733 178.341 176.600 0.014 0.000 1.035 16 K CA 0.403 56.699 56.287 0.016 0.000 1.003 16 K CB 0.680 33.192 32.500 0.020 0.000 0.793 16 K HN -0.009 nan 8.250 nan 0.000 0.494 17 V N 1.379 121.302 119.914 0.014 0.000 3.151 17 V HA -0.053 4.067 4.120 -0.000 0.000 0.241 17 V C 0.341 176.444 176.094 0.015 0.000 1.173 17 V CA -0.017 62.291 62.300 0.014 0.000 1.154 17 V CB 0.262 32.095 31.823 0.016 0.000 0.898 17 V HN 0.265 nan 8.190 nan 0.000 0.473 18 K N 1.624 122.033 120.400 0.015 0.000 2.489 18 K HA -0.034 4.286 4.320 -0.000 0.000 0.278 18 K C 0.336 176.943 176.600 0.011 0.000 1.000 18 K CA 0.555 56.850 56.287 0.015 0.000 1.012 18 K CB -0.034 32.474 32.500 0.014 0.000 0.903 18 K HN 0.269 nan 8.250 nan 0.000 0.485 19 N N 0.116 118.823 118.700 0.011 0.000 2.815 19 N HA -0.179 4.561 4.740 -0.000 0.000 0.247 19 N C -0.983 174.529 175.510 0.005 0.000 1.030 19 N CA 1.451 54.505 53.050 0.007 0.000 0.881 19 N CB -0.979 37.511 38.487 0.005 0.000 1.134 19 N HN 0.719 nan 8.380 nan 0.000 0.582 20 K N 0.222 120.626 120.400 0.006 0.000 2.177 20 K HA 0.404 4.724 4.320 -0.000 0.000 0.238 20 K C 0.186 176.787 176.600 0.002 0.000 1.015 20 K CA -0.355 55.934 56.287 0.002 0.000 0.922 20 K CB 0.636 33.138 32.500 0.002 0.000 1.127 20 K HN -0.142 nan 8.250 nan 0.000 0.469 21 T N 1.622 116.174 114.554 -0.004 0.000 2.739 21 T HA 0.259 4.609 4.350 -0.000 0.000 0.298 21 T C -0.355 174.341 174.700 -0.007 0.000 0.929 21 T CA -0.449 61.647 62.100 -0.006 0.000 1.014 21 T CB 0.458 69.317 68.868 -0.015 0.000 0.914 21 T HN 0.547 nan 8.240 nan 0.000 0.509 22 A N 3.732 126.552 122.820 0.000 0.000 2.290 22 A HA 0.658 4.978 4.320 -0.000 0.000 0.310 22 A C -0.168 177.409 177.584 -0.011 0.000 1.202 22 A CA -0.619 51.416 52.037 -0.003 0.000 0.837 22 A CB 0.627 19.633 19.000 0.010 0.000 1.139 22 A HN 0.654 nan 8.150 nan 0.000 0.509 23 V N 4.032 123.932 119.914 -0.025 0.000 2.350 23 V HA 0.290 4.410 4.120 -0.000 0.000 0.285 23 V C -0.172 175.899 176.094 -0.040 0.000 1.014 23 V CA -0.536 61.743 62.300 -0.035 0.000 0.831 23 V CB 1.254 33.046 31.823 -0.051 0.000 1.000 23 V HN 0.634 nan 8.190 nan 0.000 0.433 24 V N 6.687 126.577 119.914 -0.041 0.000 2.465 24 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 24 V C -0.019 176.045 176.094 -0.049 0.000 1.045 24 V CA -0.220 62.049 62.300 -0.051 0.000 0.938 24 V CB 1.515 33.296 31.823 -0.069 0.000 0.986 24 V HN 0.673 nan 8.190 nan 0.000 0.467 25 I N 4.281 124.822 120.570 -0.048 0.000 2.439 25 I HA 0.521 4.691 4.170 -0.000 0.000 0.285 25 I C -0.676 175.419 176.117 -0.037 0.000 1.021 25 I CA -0.131 61.146 61.300 -0.038 0.000 1.091 25 I CB 1.898 39.876 38.000 -0.037 0.000 1.242 25 I HN 0.646 nan 8.210 nan 0.000 0.439 29 R N -0.224 120.369 120.500 0.155 0.000 2.551 29 R HA 0.301 4.641 4.340 -0.000 0.000 0.316 29 R C 1.782 178.129 176.300 0.078 0.000 0.934 29 R CA 0.592 56.769 56.100 0.128 0.000 1.117 29 R CB 0.887 31.274 30.300 0.145 0.000 1.626 29 R HN 0.519 nan 8.270 nan 0.000 0.513 30 A N 1.339 124.185 122.820 0.043 0.000 1.892 30 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 30 A C 2.155 179.731 177.584 -0.014 0.000 1.188 30 A CA 2.458 54.499 52.037 0.006 0.000 0.631 30 A CB -0.858 18.131 19.000 -0.018 0.000 0.822 30 A HN 0.386 nan 8.150 nan 0.000 0.447 31 T N -3.689 110.859 114.554 -0.009 0.000 3.023 31 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 31 T C 1.870 176.569 174.700 -0.003 0.000 1.093 31 T CA 1.419 63.507 62.100 -0.020 0.000 1.129 31 T CB -0.229 68.624 68.868 -0.025 0.000 0.899 31 T HN 0.257 nan 8.240 nan 0.000 0.491 32 S N 0.968 116.686 115.700 0.029 0.000 2.387 32 S HA 0.016 4.486 4.470 -0.000 0.000 0.226 32 S C 2.151 176.798 174.600 0.079 0.000 1.026 32 S CA 0.787 59.026 58.200 0.065 0.000 0.972 32 S CB -0.432 62.835 63.200 0.111 0.000 0.814 32 S HN 0.381 nan 8.310 nan 0.000 0.477 33 V N 2.287 122.222 119.914 0.035 0.000 2.261 33 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 33 V C 2.077 178.078 176.094 -0.154 0.000 1.047 33 V CA 1.642 63.908 62.300 -0.057 0.000 1.015 33 V CB -0.638 31.120 31.823 -0.108 0.000 0.642 33 V HN 0.435 nan 8.190 nan 0.000 0.446 34 I N -0.007 120.486 120.570 -0.128 0.000 2.163 34 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 34 I C 2.550 178.621 176.117 -0.076 0.000 1.085 34 I CA 2.063 63.289 61.300 -0.123 0.000 1.347 34 I CB -0.797 37.152 38.000 -0.084 0.000 1.044 34 I HN 0.330 nan 8.210 nan 0.000 0.408 35 T N -0.165 114.368 114.554 -0.037 0.000 2.684 35 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 35 T C 1.917 176.620 174.700 0.006 0.000 1.036 35 T CA 2.111 64.203 62.100 -0.012 0.000 1.148 35 T CB -0.415 68.453 68.868 0.000 0.000 0.863 35 T HN 0.379 nan 8.240 nan 0.000 0.436 36 T N 1.804 116.378 114.554 0.033 0.000 2.737 36 T HA 0.038 4.388 4.350 -0.000 0.000 0.265 36 T C 2.425 177.134 174.700 0.015 0.000 1.038 36 T CA 1.114 63.257 62.100 0.071 0.000 1.144 36 T CB -0.544 68.407 68.868 0.138 0.000 0.866 36 T HN 0.425 nan 8.240 nan 0.000 0.434 37 A N 1.145 123.932 122.820 -0.055 0.000 1.877 37 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 37 A C 2.293 179.850 177.584 -0.044 0.000 1.186 37 A CA 1.269 53.263 52.037 -0.072 0.000 0.620 37 A CB -0.892 17.975 19.000 -0.223 0.000 0.822 37 A HN 0.455 nan 8.150 nan 0.000 0.443 38 L N -0.567 120.626 121.223 -0.050 0.000 2.093 38 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 38 L C 2.429 179.291 176.870 -0.014 0.000 1.085 38 L CA 1.541 56.362 54.840 -0.032 0.000 0.755 38 L CB -0.483 41.557 42.059 -0.032 0.000 0.904 38 L HN 0.516 nan 8.230 nan 0.000 0.435 39 N N 0.104 118.802 118.700 -0.005 0.000 2.289 39 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 39 N C 1.137 176.652 175.510 0.008 0.000 1.016 39 N CA 0.883 53.936 53.050 0.006 0.000 0.872 39 N CB 0.019 38.518 38.487 0.019 0.000 0.973 39 N HN 0.191 nan 8.380 nan 0.000 0.433 40 N N -0.337 118.367 118.700 0.007 0.000 2.313 40 N HA 0.173 4.913 4.740 -0.000 0.000 0.207 40 N C 0.540 176.050 175.510 -0.001 0.000 1.141 40 N CA 0.734 53.787 53.050 0.005 0.000 0.830 40 N CB 0.320 38.810 38.487 0.006 0.000 1.008 40 N HN 0.363 nan 8.380 nan 0.000 0.481 41 G N 0.031 108.828 108.800 -0.004 0.000 2.157 41 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 41 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 41 G C 0.412 175.308 174.900 -0.007 0.000 0.982 41 G CA 0.012 45.110 45.100 -0.004 0.000 0.650 41 G HN 0.517 nan 8.290 nan 0.000 0.527 42 C N 0.733 120.026 119.300 -0.012 0.000 2.634 42 C HA 0.455 4.915 4.460 -0.000 0.000 0.417 42 C C 2.324 177.300 174.990 -0.024 0.000 1.334 42 C CA 1.224 60.231 59.018 -0.018 0.000 1.829 42 C CB 0.617 28.336 27.740 -0.034 0.000 2.665 42 C HN 0.689 nan 8.230 nan 0.000 0.614 43 K N 3.551 123.935 120.400 -0.025 0.000 2.007 43 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 43 K C 0.729 177.304 176.600 -0.041 0.000 1.047 43 K CA 1.149 57.421 56.287 -0.026 0.000 0.937 43 K CB 0.069 32.556 32.500 -0.020 0.000 0.718 43 K HN 0.899 nan 8.250 nan 0.000 0.438 44 R N -1.072 119.387 120.500 -0.068 0.000 2.663 44 R HA 0.418 4.758 4.340 -0.000 0.000 0.267 44 R C -1.708 174.528 176.300 -0.106 0.000 1.038 44 R CA -1.070 54.980 56.100 -0.084 0.000 0.886 44 R CB 1.686 31.919 30.300 -0.112 0.000 1.249 44 R HN -0.134 nan 8.270 nan 0.000 0.463 45 V N 1.948 121.814 119.914 -0.080 0.000 2.417 45 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 45 V C -0.508 175.556 176.094 -0.050 0.000 1.024 45 V CA -0.816 61.437 62.300 -0.079 0.000 0.861 45 V CB 1.814 33.595 31.823 -0.069 0.000 0.985 45 V HN 0.571 nan 8.190 nan 0.000 0.436 46 V N 7.455 127.324 119.914 -0.075 0.000 2.293 46 V HA 0.361 4.481 4.120 -0.000 0.000 0.275 46 V C -2.144 173.968 176.094 0.030 0.000 1.021 46 V CA -1.557 60.734 62.300 -0.015 0.000 0.815 46 V CB 1.470 33.243 31.823 -0.083 0.000 1.025 46 V HN 0.753 nan 8.190 nan 0.000 0.448 47 P HA 0.463 nan 4.420 nan 0.000 0.286 47 P C -0.719 176.613 177.300 0.054 0.000 1.269 47 P CA -0.113 63.002 63.100 0.025 0.000 0.787 47 P CB 1.987 33.653 31.700 -0.056 0.000 0.920 48 V N 1.084 121.031 119.914 0.056 0.000 3.141 48 V HA 0.406 4.526 4.120 -0.000 0.000 0.312 48 V C 0.966 177.094 176.094 0.057 0.000 1.157 48 V CA -0.836 61.505 62.300 0.069 0.000 1.041 48 V CB 1.740 33.617 31.823 0.090 0.000 1.071 48 V HN 0.322 nan 8.190 nan 0.000 0.441 49 L N 0.820 122.076 121.223 0.055 0.000 2.354 49 L HA 0.259 4.599 4.340 -0.000 0.000 0.212 49 L C 1.191 178.095 176.870 0.056 0.000 1.091 49 L CA 1.269 56.135 54.840 0.043 0.000 0.828 49 L CB 0.183 42.263 42.059 0.035 0.000 0.973 49 L HN 1.035 nan 8.230 nan 0.000 0.461 50 T N -5.037 109.560 114.554 0.073 0.000 2.916 50 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 50 T C 0.940 175.712 174.700 0.119 0.000 1.055 50 T CA -0.653 61.494 62.100 0.078 0.000 1.009 50 T CB 2.337 71.243 68.868 0.064 0.000 1.118 50 T HN -0.248 nan 8.240 nan 0.000 0.497 51 V N 1.045 121.033 119.914 0.125 0.000 2.407 51 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 51 V C 2.774 178.972 176.094 0.173 0.000 1.055 51 V CA 2.193 64.614 62.300 0.201 0.000 1.049 51 V CB -0.932 30.972 31.823 0.134 0.000 0.662 51 V HN 1.058 nan 8.190 nan 0.000 0.455 52 E N 0.210 120.477 120.200 0.111 0.000 2.051 52 E HA -0.307 4.043 4.350 -0.000 0.000 0.192 52 E C 2.244 178.893 176.600 0.081 0.000 0.991 52 E CA 1.675 58.127 56.400 0.086 0.000 0.799 52 E CB 0.010 29.747 29.700 0.062 0.000 0.748 52 E HN 0.692 nan 8.360 nan 0.000 0.449 53 E N 0.445 120.695 120.200 0.083 0.000 2.110 53 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 53 E C 1.730 178.380 176.600 0.083 0.000 0.988 53 E CA 1.444 57.890 56.400 0.077 0.000 0.804 53 E CB -0.264 29.481 29.700 0.075 0.000 0.745 53 E HN 0.300 nan 8.360 nan 0.000 0.458 54 A N 0.565 123.448 122.820 0.105 0.000 1.902 54 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 54 A C 2.270 179.866 177.584 0.020 0.000 1.181 54 A CA 1.531 53.615 52.037 0.079 0.000 0.623 54 A CB -0.740 18.352 19.000 0.153 0.000 0.818 54 A HN 0.358 nan 8.150 nan 0.000 0.443 55 L N -0.858 120.392 121.223 0.044 0.000 2.141 55 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 55 L C 2.573 179.456 176.870 0.021 0.000 1.094 55 L CA 1.712 56.562 54.840 0.017 0.000 0.763 55 L CB -0.369 41.721 42.059 0.052 0.000 0.908 55 L HN 0.449 nan 8.230 nan 0.000 0.437 56 K N 0.152 120.574 120.400 0.037 0.000 2.057 56 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 56 K C 2.180 178.803 176.600 0.038 0.000 1.050 56 K CA 0.934 57.240 56.287 0.032 0.000 0.935 56 K CB 0.203 32.724 32.500 0.036 0.000 0.715 56 K HN -0.007 nan 8.250 nan 0.000 0.439 57 K N 0.730 121.170 120.400 0.067 0.000 2.097 57 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 57 K C 2.072 178.774 176.600 0.171 0.000 1.049 57 K CA 0.780 57.147 56.287 0.133 0.000 0.933 57 K CB -0.518 32.092 32.500 0.184 0.000 0.717 57 K HN 0.037 nan 8.250 nan 0.000 0.442 58 V N 2.398 122.366 119.914 0.090 0.000 2.282 58 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 58 V C 2.193 178.326 176.094 0.066 0.000 1.057 58 V CA 1.792 64.135 62.300 0.071 0.000 1.032 58 V CB -0.365 31.454 31.823 -0.007 0.000 0.645 58 V HN 0.293 nan 8.190 nan 0.000 0.447 59 K N 0.002 120.419 120.400 0.028 0.000 2.147 59 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 59 K C 1.928 178.512 176.600 -0.025 0.000 1.049 59 K CA 1.366 57.655 56.287 0.004 0.000 0.936 59 K CB -0.365 32.131 32.500 -0.005 0.000 0.722 59 K HN 0.607 nan 8.250 nan 0.000 0.446 60 E N -0.340 119.824 120.200 -0.061 0.000 2.107 60 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 60 E C 1.068 177.481 176.600 -0.312 0.000 0.982 60 E CA 0.896 57.163 56.400 -0.221 0.000 0.809 60 E CB -0.038 29.456 29.700 -0.344 0.000 0.756 60 E HN 0.349 nan 8.360 nan 0.000 0.459 61 Y N -0.129 120.169 120.300 -0.004 0.000 2.458 61 Y HA 0.231 4.781 4.550 -0.000 0.000 0.256 61 Y C 1.258 177.157 175.900 -0.002 0.000 1.159 61 Y CA 0.243 58.342 58.100 -0.002 0.000 1.261 61 Y CB 0.648 39.107 38.460 -0.001 0.000 1.119 61 Y HN 0.062 nan 8.280 nan 0.000 0.524 62 G N 0.719 109.577 108.800 0.098 0.000 2.569 62 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.259 62 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.259 62 G C 1.017 175.952 174.900 0.058 0.000 1.263 62 G CA 0.303 45.438 45.100 0.057 0.000 0.928 62 G HN 0.291 nan 8.290 nan 0.000 0.572 63 K N -0.068 120.357 120.400 0.042 0.000 2.160 63 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 63 K C 1.674 178.299 176.600 0.041 0.000 1.047 63 K CA 1.747 58.054 56.287 0.034 0.000 0.930 63 K CB -0.132 32.385 32.500 0.027 0.000 0.720 63 K HN 0.442 nan 8.250 nan 0.000 0.450 64 D N 0.006 120.438 120.400 0.054 0.000 2.349 64 D HA 0.031 4.671 4.640 -0.000 0.000 0.224 64 D C -0.055 176.273 176.300 0.047 0.000 1.029 64 D CA 0.236 54.266 54.000 0.050 0.000 0.879 64 D CB 0.229 41.060 40.800 0.051 0.000 0.906 64 D HN 0.154 nan 8.370 nan 0.000 0.528 65 A N 1.097 123.949 122.820 0.054 0.000 2.327 65 A HA 0.589 4.909 4.320 -0.000 0.000 0.283 65 A C 0.287 177.887 177.584 0.028 0.000 1.127 65 A CA -0.484 51.574 52.037 0.035 0.000 0.810 65 A CB 0.347 19.387 19.000 0.067 0.000 1.066 65 A HN 0.234 nan 8.150 nan 0.000 0.492 66 I N -0.933 119.656 120.570 0.032 0.000 2.934 66 I HA 0.696 4.866 4.170 -0.000 0.000 0.306 66 I C -1.223 174.896 176.117 0.003 0.000 1.110 66 I CA -1.099 60.237 61.300 0.061 0.000 1.019 66 I CB 2.011 40.148 38.000 0.227 0.000 1.227 66 I HN 0.425 nan 8.210 nan 0.000 0.434 67 L N 3.526 124.700 121.223 -0.082 0.000 2.305 67 L HA 0.830 5.170 4.340 -0.000 0.000 0.284 67 L C 0.262 177.160 176.870 0.047 0.000 1.013 67 L CA -0.192 54.452 54.840 -0.326 0.000 0.819 67 L CB 1.524 43.002 42.059 -0.969 0.000 1.227 67 L HN 0.951 nan 8.230 nan 0.000 0.417 68 G N 0.889 109.856 108.800 0.278 0.000 2.949 68 G HA2 0.831 4.791 3.960 -0.000 0.000 0.285 68 G HA3 0.831 4.791 3.960 -0.000 0.000 0.285 68 G C -0.499 174.740 174.900 0.566 0.000 1.395 68 G CA -0.219 45.228 45.100 0.579 0.000 0.901 68 G HN 0.924 nan 8.290 nan 0.000 0.519 69 G N -0.719 108.330 108.800 0.415 0.000 2.342 69 G HA2 0.523 4.483 3.960 -0.000 0.000 0.220 69 G HA3 0.523 4.483 3.960 -0.000 0.000 0.220 69 G C -0.758 174.217 174.900 0.123 0.000 1.243 69 G CA 0.769 46.011 45.100 0.236 0.000 1.083 69 G HN 1.936 nan 8.290 nan 0.000 0.500 70 E N -1.207 119.011 120.200 0.031 0.000 2.416 70 E HA 0.801 5.151 4.350 -0.000 0.000 0.280 70 E C -1.098 175.471 176.600 -0.051 0.000 1.055 70 E CA -1.089 55.295 56.400 -0.026 0.000 0.825 70 E CB 1.022 30.737 29.700 0.026 0.000 1.312 70 E HN 0.570 nan 8.360 nan 0.000 0.452 71 R N 1.137 121.605 120.500 -0.055 0.000 2.513 71 R HA 0.440 4.780 4.340 -0.000 0.000 0.301 71 R C -0.685 175.632 176.300 0.028 0.000 0.968 71 R CA -0.842 55.249 56.100 -0.015 0.000 0.872 71 R CB 1.251 31.529 30.300 -0.036 0.000 1.177 71 R HN 0.835 nan 8.270 nan 0.000 0.444 72 K N 0.810 121.263 120.400 0.088 0.000 3.209 72 K HA -0.265 4.055 4.320 -0.000 0.000 0.289 72 K C 0.705 177.361 176.600 0.093 0.000 1.191 72 K CA 0.956 57.327 56.287 0.139 0.000 0.851 72 K CB -1.180 31.385 32.500 0.108 0.000 1.242 72 K HN 1.140 nan 8.250 nan 0.000 0.480 73 G N -0.385 108.455 108.800 0.066 0.000 2.199 73 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 73 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 73 G C 0.126 175.045 174.900 0.033 0.000 0.982 73 G CA 0.518 45.651 45.100 0.054 0.000 0.632 73 G HN 0.193 nan 8.290 nan 0.000 0.529 74 L N 0.272 121.505 121.223 0.016 0.000 2.360 74 L HA 0.521 4.861 4.340 -0.000 0.000 0.271 74 L C 0.992 177.850 176.870 -0.021 0.000 1.057 74 L CA -1.002 53.838 54.840 -0.001 0.000 0.803 74 L CB 1.252 43.305 42.059 -0.009 0.000 1.207 74 L HN 0.113 nan 8.230 nan 0.000 0.445 75 K N 1.624 122.014 120.400 -0.016 0.000 2.436 75 K HA 0.227 4.547 4.320 -0.000 0.000 0.275 75 K C -0.622 175.911 176.600 -0.112 0.000 0.999 75 K CA -0.109 56.160 56.287 -0.031 0.000 0.980 75 K CB 0.435 32.936 32.500 0.002 0.000 0.919 75 K HN 0.381 nan 8.250 nan 0.000 0.484 76 I N 3.285 123.700 120.570 -0.258 0.000 2.428 76 I HA 0.045 4.215 4.170 -0.000 0.000 0.289 76 I C 0.638 176.611 176.117 -0.240 0.000 1.019 76 I CA -0.329 60.716 61.300 -0.425 0.000 1.351 76 I CB 1.292 38.648 38.000 -1.072 0.000 1.412 76 I HN 0.676 nan 8.210 nan 0.000 0.513 77 E N 4.300 124.422 120.200 -0.129 0.000 2.465 77 E HA 0.070 4.420 4.350 -0.000 0.000 0.260 77 E C 1.082 177.736 176.600 0.091 0.000 0.980 77 E CA 0.960 57.350 56.400 -0.015 0.000 0.927 77 E CB 0.339 30.033 29.700 -0.010 0.000 0.934 77 E HN 0.886 nan 8.360 nan 0.000 0.459 78 G N 3.502 112.369 108.800 0.112 0.000 2.184 78 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 78 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 78 G C -0.103 174.961 174.900 0.273 0.000 0.975 78 G CA 0.189 45.383 45.100 0.157 0.000 0.642 78 G HN 0.423 nan 8.290 nan 0.000 0.536 79 F N 0.902 120.830 119.950 -0.036 0.000 2.368 79 F HA 0.473 5.000 4.527 -0.000 0.000 0.315 79 F C 1.543 177.260 175.800 -0.138 0.000 1.145 79 F CA -0.847 57.126 58.000 -0.045 0.000 1.095 79 F CB 0.616 39.618 39.000 0.003 0.000 1.286 79 F HN -0.043 nan 8.300 nan 0.000 0.530 80 D N -0.006 120.345 120.400 -0.083 0.000 2.216 80 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 80 D C -0.047 175.724 176.300 -0.881 0.000 0.960 80 D CA 1.347 55.036 54.000 -0.519 0.000 0.861 80 D CB 0.272 40.707 40.800 -0.608 0.000 0.985 80 D HN 0.117 nan 8.370 nan 0.000 0.493 81 F N -0.359 119.649 119.950 0.097 0.000 2.640 81 F HA 0.352 4.879 4.527 -0.000 0.000 0.324 81 F C 0.768 176.647 175.800 0.132 0.000 1.077 81 F CA -0.960 57.049 58.000 0.015 0.000 0.965 81 F CB 1.544 40.418 39.000 -0.209 0.000 1.351 81 F HN -0.358 nan 8.300 nan 0.000 0.487 82 S N -0.192 115.684 115.700 0.294 0.000 2.397 82 S HA 0.268 4.738 4.470 -0.000 0.000 0.261 82 S C 0.252 175.037 174.600 0.308 0.000 1.151 82 S CA -0.149 58.185 58.200 0.223 0.000 1.022 82 S CB 0.386 63.663 63.200 0.130 0.000 1.187 82 S HN 0.634 nan 8.310 nan 0.000 0.473 83 N N 0.486 119.323 118.700 0.227 0.000 2.338 83 N HA 0.288 5.028 4.740 -0.000 0.000 0.251 83 N C -1.121 174.519 175.510 0.216 0.000 1.199 83 N CA -0.064 53.131 53.050 0.241 0.000 0.879 83 N CB 0.552 39.129 38.487 0.150 0.000 1.159 83 N HN 0.254 nan 8.380 nan 0.000 0.514 84 S N 0.923 116.745 115.700 0.203 0.000 2.475 84 S HA 0.472 4.942 4.470 -0.000 0.000 0.281 84 S C -2.365 172.342 174.600 0.178 0.000 1.198 84 S CA -1.404 56.877 58.200 0.135 0.000 1.063 84 S CB 0.609 63.841 63.200 0.054 0.000 0.972 84 S HN 0.094 nan 8.310 nan 0.000 0.486 88 Y N 3.832 123.942 120.300 -0.317 0.000 2.880 88 Y HA 0.247 4.797 4.550 -0.000 0.000 0.386 88 Y C 0.862 176.629 175.900 -0.221 0.000 1.172 88 Y CA 0.362 58.263 58.100 -0.332 0.000 1.770 88 Y CB 0.162 38.482 38.460 -0.233 0.000 1.809 88 Y HN 0.097 nan 8.280 nan 0.000 0.472 89 T N -4.004 110.461 114.554 -0.148 0.000 2.813 89 T HA 0.006 4.356 4.350 -0.000 0.000 0.297 89 T C 1.370 176.035 174.700 -0.059 0.000 1.036 89 T CA -0.465 61.582 62.100 -0.088 0.000 1.044 89 T CB 1.228 70.041 68.868 -0.092 0.000 0.993 89 T HN 0.622 nan 8.240 nan 0.000 0.535 90 E N 0.293 120.473 120.200 -0.032 0.000 2.118 90 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 90 E C 1.306 177.896 176.600 -0.017 0.000 0.992 90 E CA 1.477 57.867 56.400 -0.018 0.000 0.804 90 E CB -0.139 29.555 29.700 -0.010 0.000 0.741 90 E HN 0.713 nan 8.360 nan 0.000 0.458 91 D N -0.311 120.076 120.400 -0.021 0.000 2.144 91 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 91 D C 1.880 178.176 176.300 -0.006 0.000 0.984 91 D CA 0.739 54.733 54.000 -0.011 0.000 0.834 91 D CB 0.085 40.879 40.800 -0.010 0.000 0.955 91 D HN 0.096 nan 8.370 nan 0.000 0.465 92 V N 0.152 120.044 119.914 -0.035 0.000 2.446 92 V HA -0.108 4.012 4.120 -0.000 0.000 0.244 92 V C 2.256 178.340 176.094 -0.016 0.000 1.039 92 V CA 1.455 63.732 62.300 -0.039 0.000 1.045 92 V CB 0.313 31.998 31.823 -0.229 0.000 0.681 92 V HN 0.200 nan 8.190 nan 0.000 0.459 93 V N -3.206 116.693 119.914 -0.027 0.000 3.643 93 V HA 0.304 4.424 4.120 -0.000 0.000 0.280 93 V C 1.009 177.110 176.094 0.012 0.000 1.351 93 V CA -0.044 62.261 62.300 0.010 0.000 1.073 93 V CB -0.269 31.568 31.823 0.024 0.000 0.863 93 V HN 0.283 nan 8.190 nan 0.000 0.436 94 K N 1.631 122.034 120.400 0.006 0.000 2.453 94 K HA 0.314 4.634 4.320 -0.000 0.000 0.280 94 K C 1.342 177.948 176.600 0.010 0.000 1.045 94 K CA 1.119 57.410 56.287 0.006 0.000 1.059 94 K CB 0.097 32.599 32.500 0.004 0.000 0.901 94 K HN 0.820 nan 8.250 nan 0.000 0.475 95 G N 3.291 112.094 108.800 0.006 0.000 2.179 95 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 95 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 95 G C 0.018 174.923 174.900 0.009 0.000 0.977 95 G CA 0.244 45.349 45.100 0.007 0.000 0.641 95 G HN 0.582 nan 8.290 nan 0.000 0.533 96 K N 0.275 120.681 120.400 0.011 0.000 2.090 96 K HA 0.528 4.848 4.320 -0.000 0.000 0.250 96 K C -0.292 176.298 176.600 -0.017 0.000 1.004 96 K CA -0.134 56.161 56.287 0.015 0.000 0.919 96 K CB 0.865 33.391 32.500 0.044 0.000 1.045 96 K HN 0.069 nan 8.250 nan 0.000 0.471 97 T N 2.274 116.805 114.554 -0.039 0.000 2.756 97 T HA 0.208 4.558 4.350 -0.000 0.000 0.290 97 T C -0.754 173.884 174.700 -0.103 0.000 0.985 97 T CA -0.588 61.434 62.100 -0.130 0.000 0.955 97 T CB 0.329 69.043 68.868 -0.255 0.000 0.930 97 T HN 0.199 nan 8.240 nan 0.000 0.451 98 L N 7.102 128.268 121.223 -0.095 0.000 2.259 98 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 98 L C -0.313 176.515 176.870 -0.070 0.000 1.051 98 L CA -0.396 54.421 54.840 -0.039 0.000 0.824 98 L CB -0.394 41.639 42.059 -0.044 0.000 1.206 98 L HN 0.440 nan 8.230 nan 0.000 0.429 102 T N 0.759 115.333 114.554 0.033 0.000 2.838 102 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 102 T C 1.261 175.942 174.700 -0.032 0.000 1.113 102 T CA -0.029 62.073 62.100 0.003 0.000 1.008 102 T CB 1.254 70.121 68.868 -0.001 0.000 1.259 102 T HN 0.413 nan 8.240 nan 0.000 0.520 103 T N 1.219 115.733 114.554 -0.066 0.000 2.708 103 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 103 T C 1.369 175.970 174.700 -0.166 0.000 1.037 103 T CA 1.431 63.453 62.100 -0.131 0.000 1.146 103 T CB -0.299 68.429 68.868 -0.233 0.000 0.865 103 T HN 0.638 nan 8.240 nan 0.000 0.435 104 N N -0.354 118.248 118.700 -0.163 0.000 2.782 104 N HA 0.144 4.884 4.740 -0.000 0.000 0.244 104 N C 2.198 177.644 175.510 -0.106 0.000 1.029 104 N CA 0.817 53.771 53.050 -0.160 0.000 0.999 104 N CB -0.791 37.563 38.487 -0.221 0.000 1.634 104 N HN 0.358 nan 8.380 nan 0.000 0.478 105 G N 1.370 110.114 108.800 -0.092 0.000 2.476 105 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 105 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 105 G C 1.589 176.434 174.900 -0.092 0.000 1.164 105 G CA 2.365 47.417 45.100 -0.081 0.000 0.768 105 G HN 0.487 nan 8.290 nan 0.000 0.560 106 T N -0.839 113.667 114.554 -0.078 0.000 2.867 106 T HA -0.008 4.342 4.350 -0.000 0.000 0.268 106 T C 2.331 176.976 174.700 -0.093 0.000 1.057 106 T CA 1.077 63.124 62.100 -0.088 0.000 1.136 106 T CB -0.225 68.616 68.868 -0.045 0.000 0.874 106 T HN 0.365 nan 8.240 nan 0.000 0.466 107 R N 1.463 121.922 120.500 -0.069 0.000 2.081 107 R HA 0.196 4.536 4.340 -0.000 0.000 0.235 107 R C 3.005 179.264 176.300 -0.068 0.000 1.131 107 R CA 1.271 57.339 56.100 -0.055 0.000 0.960 107 R CB -0.713 29.563 30.300 -0.040 0.000 0.856 107 R HN 0.510 nan 8.270 nan 0.000 0.436 108 A N 1.190 123.963 122.820 -0.080 0.000 1.933 108 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 108 A C 2.145 179.663 177.584 -0.111 0.000 1.175 108 A CA 1.165 53.155 52.037 -0.078 0.000 0.628 108 A CB -0.447 18.509 19.000 -0.074 0.000 0.814 108 A HN 0.174 nan 8.150 nan 0.000 0.444 109 I N -0.506 119.957 120.570 -0.177 0.000 2.113 109 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 109 I C 2.349 178.260 176.117 -0.343 0.000 1.070 109 I CA 1.274 62.381 61.300 -0.322 0.000 1.332 109 I CB -0.228 37.494 38.000 -0.464 0.000 1.044 109 I HN 0.121 nan 8.210 nan 0.000 0.402 110 K N 0.903 121.148 120.400 -0.258 0.000 2.074 110 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 110 K C 2.005 178.592 176.600 -0.021 0.000 1.048 110 K CA 1.629 57.857 56.287 -0.099 0.000 0.926 110 K CB -1.144 31.332 32.500 -0.041 0.000 0.713 110 K HN 0.469 nan 8.250 nan 0.000 0.444 111 G N 0.179 108.957 108.800 -0.036 0.000 2.598 111 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 111 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 111 G C 1.151 176.055 174.900 0.006 0.000 1.131 111 G CA 0.404 45.500 45.100 -0.007 0.000 0.785 111 G HN 0.234 nan 8.290 nan 0.000 0.539 112 S N 0.534 116.235 115.700 0.001 0.000 2.577 112 S HA 0.112 4.582 4.470 -0.000 0.000 0.219 112 S C 1.697 176.341 174.600 0.073 0.000 0.962 112 S CA -0.268 57.947 58.200 0.025 0.000 0.921 112 S CB 0.178 63.382 63.200 0.006 0.000 0.789 112 S HN 0.398 nan 8.310 nan 0.000 0.497 113 E N 1.800 122.062 120.200 0.105 0.000 2.136 113 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 113 E C 2.022 178.673 176.600 0.085 0.000 1.019 113 E CA 1.940 58.427 56.400 0.144 0.000 0.819 113 E CB -0.724 29.051 29.700 0.124 0.000 0.739 113 E HN 0.737 nan 8.360 nan 0.000 0.458 114 T N -1.493 113.095 114.554 0.057 0.000 3.148 114 T HA 0.340 4.689 4.350 -0.000 0.000 0.253 114 T C 0.812 175.531 174.700 0.031 0.000 1.134 114 T CA 0.329 62.452 62.100 0.037 0.000 1.051 114 T CB 0.066 68.952 68.868 0.029 0.000 0.959 114 T HN 0.178 nan 8.240 nan 0.000 0.525 115 A N 1.440 124.283 122.820 0.039 0.000 2.366 115 A HA 0.486 4.806 4.320 -0.000 0.000 0.249 115 A C 1.633 179.231 177.584 0.024 0.000 1.084 115 A CA -0.416 51.639 52.037 0.029 0.000 0.794 115 A CB 0.192 19.212 19.000 0.034 0.000 1.034 115 A HN 0.444 nan 8.150 nan 0.000 0.491 116 R N -0.113 120.396 120.500 0.014 0.000 2.073 116 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 116 R C -0.656 175.649 176.300 0.009 0.000 1.134 116 R CA 1.757 57.861 56.100 0.008 0.000 0.952 116 R CB 0.079 30.381 30.300 0.003 0.000 0.850 116 R HN 0.824 nan 8.270 nan 0.000 0.433 117 D N -0.054 120.354 120.400 0.013 0.000 2.757 117 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 117 D C -1.220 175.100 176.300 0.033 0.000 1.168 117 D CA -0.509 53.501 54.000 0.017 0.000 0.870 117 D CB 2.177 42.980 40.800 0.005 0.000 1.411 117 D HN 0.006 nan 8.370 nan 0.000 0.525 118 I N 2.820 123.428 120.570 0.062 0.000 2.306 118 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 118 I C 0.090 176.246 176.117 0.065 0.000 1.036 118 I CA -0.233 61.117 61.300 0.084 0.000 1.221 118 I CB 0.861 38.973 38.000 0.187 0.000 1.385 118 I HN 0.109 nan 8.210 nan 0.000 0.472 119 L N 5.755 126.993 121.223 0.025 0.000 2.360 119 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 119 L C -0.300 176.567 176.870 -0.005 0.000 1.057 119 L CA -0.865 53.979 54.840 0.007 0.000 0.803 119 L CB 1.167 43.218 42.059 -0.014 0.000 1.207 119 L HN 0.310 nan 8.230 nan 0.000 0.445 120 I N 1.696 122.260 120.570 -0.010 0.000 2.330 120 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 120 I C 0.486 176.585 176.117 -0.030 0.000 1.001 120 I CA 0.026 61.312 61.300 -0.023 0.000 1.193 120 I CB 1.023 39.011 38.000 -0.020 0.000 1.345 120 I HN 0.619 nan 8.210 nan 0.000 0.461 121 G N 4.117 112.895 108.800 -0.037 0.000 2.453 121 G HA2 0.755 4.715 3.960 -0.000 0.000 0.323 121 G HA3 0.755 4.715 3.960 -0.000 0.000 0.323 121 G C -0.688 174.195 174.900 -0.028 0.000 1.198 121 G CA -0.320 44.755 45.100 -0.041 0.000 0.959 121 G HN 0.693 nan 8.290 nan 0.000 0.482 122 S N -0.849 114.840 115.700 -0.019 0.000 2.636 122 S HA 0.350 4.820 4.470 -0.000 0.000 0.268 122 S C 0.615 175.234 174.600 0.030 0.000 1.159 122 S CA -0.149 58.051 58.200 -0.001 0.000 0.815 122 S CB 1.109 64.303 63.200 -0.008 0.000 1.130 122 S HN 0.609 nan 8.310 nan 0.000 0.471 123 V N 1.354 121.289 119.914 0.035 0.000 2.490 123 V HA -0.109 4.011 4.120 -0.000 0.000 0.250 123 V C 2.360 178.485 176.094 0.051 0.000 1.061 123 V CA 1.953 64.299 62.300 0.078 0.000 1.064 123 V CB -1.328 30.453 31.823 -0.071 0.000 0.670 123 V HN 0.739 nan 8.190 nan 0.000 0.461 124 L N 1.692 122.885 121.223 -0.050 0.000 2.042 124 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 124 L C 1.840 178.698 176.870 -0.019 0.000 1.076 124 L CA 1.974 56.762 54.840 -0.086 0.000 0.749 124 L CB -0.600 41.383 42.059 -0.126 0.000 0.893 124 L HN 0.646 nan 8.230 nan 0.000 0.432 125 N N -0.484 118.213 118.700 -0.005 0.000 2.282 125 N HA 0.047 4.787 4.740 -0.000 0.000 0.240 125 N C 1.232 176.719 175.510 -0.038 0.000 1.182 125 N CA 0.458 53.500 53.050 -0.015 0.000 0.874 125 N CB -0.094 38.379 38.487 -0.023 0.000 1.126 125 N HN 0.065 nan 8.380 nan 0.000 0.516 126 G N 1.502 110.293 108.800 -0.015 0.000 2.491 126 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 126 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 126 G C 1.307 176.025 174.900 -0.304 0.000 1.180 126 G CA 0.670 45.646 45.100 -0.207 0.000 0.774 126 G HN 0.302 nan 8.290 nan 0.000 0.562 127 E N 0.889 120.960 120.200 -0.216 0.000 2.077 127 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 127 E C 2.960 179.488 176.600 -0.120 0.000 0.989 127 E CA 1.116 57.412 56.400 -0.174 0.000 0.800 127 E CB -0.528 29.129 29.700 -0.072 0.000 0.746 127 E HN 0.396 nan 8.360 nan 0.000 0.452 128 A N 1.189 123.960 122.820 -0.082 0.000 1.933 128 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 128 A C 2.619 180.160 177.584 -0.073 0.000 1.175 128 A CA 1.242 53.242 52.037 -0.062 0.000 0.628 128 A CB -0.614 18.361 19.000 -0.041 0.000 0.814 128 A HN 0.122 nan 8.150 nan 0.000 0.444 129 V N -0.123 119.736 119.914 -0.091 0.000 2.343 129 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 129 V C 3.035 179.066 176.094 -0.105 0.000 1.051 129 V CA 1.893 64.138 62.300 -0.093 0.000 1.036 129 V CB -1.199 30.561 31.823 -0.105 0.000 0.654 129 V HN 0.613 nan 8.190 nan 0.000 0.451 130 A N 0.058 122.794 122.820 -0.141 0.000 1.933 130 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 130 A C 2.200 179.728 177.584 -0.093 0.000 1.175 130 A CA 2.035 53.990 52.037 -0.136 0.000 0.628 130 A CB -0.484 18.408 19.000 -0.180 0.000 0.814 130 A HN 0.594 nan 8.150 nan 0.000 0.444 131 E N 0.183 120.333 120.200 -0.082 0.000 2.051 131 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 131 E C 1.973 178.543 176.600 -0.049 0.000 0.991 131 E CA 1.935 58.301 56.400 -0.058 0.000 0.799 131 E CB -0.164 29.507 29.700 -0.050 0.000 0.748 131 E HN 0.444 nan 8.360 nan 0.000 0.449 132 K N 0.279 120.650 120.400 -0.049 0.000 2.097 132 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 132 K C 1.994 178.571 176.600 -0.039 0.000 1.050 132 K CA 1.381 57.644 56.287 -0.039 0.000 0.938 132 K CB -0.455 32.023 32.500 -0.036 0.000 0.718 132 K HN 0.262 nan 8.250 nan 0.000 0.442 133 I N -0.122 120.419 120.570 -0.048 0.000 2.151 133 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 133 I C 1.996 178.089 176.117 -0.039 0.000 1.080 133 I CA 1.174 62.446 61.300 -0.046 0.000 1.339 133 I CB -0.211 37.753 38.000 -0.060 0.000 1.039 133 I HN -0.035 nan 8.210 nan 0.000 0.409 134 V N 0.471 120.360 119.914 -0.042 0.000 2.295 134 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 134 V C 2.481 178.558 176.094 -0.028 0.000 1.049 134 V CA 2.172 64.451 62.300 -0.035 0.000 1.024 134 V CB -0.680 31.122 31.823 -0.036 0.000 0.648 134 V HN 0.511 nan 8.190 nan 0.000 0.447 135 E N 0.091 120.274 120.200 -0.027 0.000 2.058 135 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 135 E C 2.226 178.814 176.600 -0.019 0.000 0.997 135 E CA 1.535 57.922 56.400 -0.022 0.000 0.801 135 E CB -0.154 29.532 29.700 -0.022 0.000 0.746 135 E HN 0.568 nan 8.360 nan 0.000 0.450 136 L N 0.511 121.722 121.223 -0.021 0.000 2.191 136 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 136 L C 1.071 177.932 176.870 -0.016 0.000 1.103 136 L CA 0.747 55.577 54.840 -0.017 0.000 0.769 136 L CB -0.390 41.658 42.059 -0.018 0.000 0.908 136 L HN 0.293 nan 8.230 nan 0.000 0.438 137 N N 0.485 119.174 118.700 -0.018 0.000 2.735 137 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 137 N C -0.461 175.041 175.510 -0.014 0.000 1.083 137 N CA 0.498 53.538 53.050 -0.016 0.000 0.703 137 N CB -1.083 37.396 38.487 -0.014 0.000 1.005 137 N HN 0.421 nan 8.380 nan 0.000 0.550 138 N N -0.171 118.521 118.700 -0.014 0.000 2.380 138 N HA 0.356 5.096 4.740 -0.000 0.000 0.290 138 N C -1.266 174.237 175.510 -0.013 0.000 1.236 138 N CA -0.556 52.487 53.050 -0.011 0.000 0.780 138 N CB 1.075 39.556 38.487 -0.010 0.000 1.438 138 N HN 0.012 nan 8.380 nan 0.000 0.491 139 D N -0.011 120.383 120.400 -0.010 0.000 2.400 139 D HA 0.143 4.783 4.640 -0.000 0.000 0.238 139 D C -0.291 176.002 176.300 -0.012 0.000 1.157 139 D CA 0.367 54.361 54.000 -0.010 0.000 0.889 139 D CB 0.871 41.668 40.800 -0.006 0.000 1.199 139 D HN 0.111 nan 8.370 nan 0.000 0.436 140 V N 1.384 121.288 119.914 -0.015 0.000 2.680 140 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 140 V C -0.139 175.945 176.094 -0.017 0.000 1.052 140 V CA -0.858 61.430 62.300 -0.020 0.000 0.908 140 V CB 2.321 34.125 31.823 -0.032 0.000 1.001 140 V HN 0.276 nan 8.190 nan 0.000 0.431 141 V N 6.014 125.919 119.914 -0.016 0.000 2.531 141 V HA 0.586 4.706 4.120 -0.000 0.000 0.301 141 V C -0.672 175.409 176.094 -0.022 0.000 1.034 141 V CA -0.386 61.907 62.300 -0.013 0.000 0.865 141 V CB 1.756 33.578 31.823 -0.002 0.000 0.995 141 V HN 0.769 nan 8.190 nan 0.000 0.424 142 I N 7.215 127.768 120.570 -0.029 0.000 2.291 142 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 142 I C -0.263 175.836 176.117 -0.030 0.000 1.050 142 I CA -0.477 60.798 61.300 -0.042 0.000 1.245 142 I CB 1.610 39.569 38.000 -0.069 0.000 1.405 142 I HN 0.311 nan 8.210 nan 0.000 0.478 143 V N 6.570 126.466 119.914 -0.030 0.000 2.304 143 V HA 0.181 4.301 4.120 -0.000 0.000 0.262 143 V C 0.149 176.223 176.094 -0.033 0.000 1.061 143 V CA -0.737 61.549 62.300 -0.023 0.000 0.872 143 V CB 0.127 31.936 31.823 -0.024 0.000 1.077 143 V HN 0.619 nan 8.190 nan 0.000 0.480 144 N N 3.373 122.055 118.700 -0.030 0.000 2.492 144 N HA 0.275 5.015 4.740 -0.000 0.000 0.262 144 N C 1.129 176.612 175.510 -0.046 0.000 1.202 144 N CA 0.388 53.412 53.050 -0.043 0.000 0.926 144 N CB 1.563 40.017 38.487 -0.054 0.000 1.078 144 N HN 0.665 nan 8.380 nan 0.000 0.454 145 A N 1.903 124.688 122.820 -0.059 0.000 1.968 145 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 145 A C 1.215 178.753 177.584 -0.077 0.000 1.169 145 A CA 1.272 53.267 52.037 -0.070 0.000 0.638 145 A CB -1.079 17.869 19.000 -0.085 0.000 0.812 145 A HN 0.946 nan 8.150 nan 0.000 0.446 146 G N -1.945 106.803 108.800 -0.086 0.000 2.645 146 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.239 146 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.239 146 G C -0.166 174.641 174.900 -0.154 0.000 1.331 146 G CA -0.098 44.951 45.100 -0.086 0.000 0.890 146 G HN 1.085 nan 8.290 nan 0.000 0.572 147 T N -0.626 113.853 114.554 -0.125 0.000 2.848 147 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 147 T C -0.392 174.294 174.700 -0.023 0.000 0.995 147 T CA 0.343 62.319 62.100 -0.208 0.000 0.970 147 T CB 1.465 70.235 68.868 -0.163 0.000 0.976 147 T HN 1.339 nan 8.240 nan 0.000 0.441 148 Y N 1.081 121.365 120.300 -0.025 0.000 3.054 148 Y HA -0.168 4.382 4.550 -0.000 0.000 0.210 148 Y C 1.474 177.378 175.900 0.008 0.000 1.212 148 Y CA 1.309 59.409 58.100 -0.001 0.000 1.118 148 Y CB -2.177 36.290 38.460 0.012 0.000 1.292 148 Y HN 1.376 nan 8.280 nan 0.000 0.533 149 G N -0.240 108.609 108.800 0.082 0.000 2.198 149 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 149 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 149 G C -0.074 174.877 174.900 0.085 0.000 1.025 149 G CA 0.410 45.552 45.100 0.071 0.000 0.769 149 G HN 0.536 nan 8.290 nan 0.000 0.507 150 E N -1.053 119.203 120.200 0.094 0.000 2.288 150 E HA 0.473 4.823 4.350 -0.000 0.000 0.268 150 E C -0.281 176.411 176.600 0.154 0.000 0.885 150 E CA -1.364 55.113 56.400 0.127 0.000 0.767 150 E CB 1.596 31.377 29.700 0.136 0.000 1.220 150 E HN 0.155 nan 8.360 nan 0.000 0.427 151 F N 1.953 121.908 119.950 0.008 0.000 2.579 151 F HA -0.069 4.458 4.527 0.000 0.000 0.397 151 F C 0.077 175.881 175.800 0.008 0.000 1.027 151 F CA 0.800 58.796 58.000 -0.007 0.000 1.217 151 F CB 0.400 39.361 39.000 -0.066 0.000 0.986 151 F HN 0.171 nan 8.300 nan 0.000 0.551 152 S N 6.645 122.329 115.700 -0.026 0.000 2.561 152 S HA 0.444 4.914 4.470 -0.000 0.000 0.303 152 S C 1.032 175.663 174.600 0.051 0.000 1.110 152 S CA -0.847 57.404 58.200 0.085 0.000 1.034 152 S CB 0.902 64.110 63.200 0.014 0.000 1.010 152 S HN 0.703 nan 8.310 nan 0.000 0.482 153 I N 2.863 123.583 120.570 0.250 0.000 2.264 153 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 153 I C 2.167 178.475 176.117 0.318 0.000 1.111 153 I CA 1.490 63.001 61.300 0.350 0.000 1.382 153 I CB -0.155 38.054 38.000 0.348 0.000 1.060 153 I HN 0.756 nan 8.210 nan 0.000 0.418 154 D N 0.652 121.201 120.400 0.248 0.000 2.092 154 D HA -0.254 4.386 4.640 -0.000 0.000 0.193 154 D C 1.575 177.975 176.300 0.167 0.000 0.994 154 D CA 1.700 55.840 54.000 0.233 0.000 0.828 154 D CB -0.878 40.079 40.800 0.263 0.000 0.963 154 D HN 0.264 nan 8.370 nan 0.000 0.450 155 D N -0.607 119.853 120.400 0.100 0.000 2.178 155 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 155 D C 1.798 178.127 176.300 0.048 0.000 0.974 155 D CA 0.398 54.423 54.000 0.042 0.000 0.841 155 D CB -0.577 40.212 40.800 -0.019 0.000 0.953 155 D HN 0.202 nan 8.370 nan 0.000 0.478 156 F N 1.207 121.083 119.950 -0.124 0.000 2.113 156 F HA -0.056 4.471 4.527 -0.000 0.000 0.297 156 F C 2.206 178.019 175.800 0.022 0.000 1.103 156 F CA 0.835 58.752 58.000 -0.139 0.000 1.248 156 F CB -0.215 38.614 39.000 -0.286 0.000 0.999 156 F HN -0.138 nan 8.300 nan 0.000 0.475 157 I N -1.074 119.625 120.570 0.216 0.000 2.439 157 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 157 I C 2.534 178.701 176.117 0.084 0.000 1.139 157 I CA 1.180 62.582 61.300 0.170 0.000 1.438 157 I CB -0.339 37.844 38.000 0.305 0.000 1.085 157 I HN 0.404 nan 8.210 nan 0.000 0.427 158 C N 0.250 119.592 119.300 0.070 0.000 2.429 158 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 158 C C 3.099 178.065 174.990 -0.040 0.000 1.262 158 C CA 1.704 60.748 59.018 0.043 0.000 1.733 158 C CB -1.013 26.755 27.740 0.047 0.000 2.010 158 C HN 0.597 nan 8.230 nan 0.000 0.483 159 S N 0.465 116.105 115.700 -0.099 0.000 2.359 159 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 159 S C 2.005 176.481 174.600 -0.207 0.000 1.035 159 S CA 1.659 59.757 58.200 -0.170 0.000 1.018 159 S CB -0.890 62.169 63.200 -0.235 0.000 0.876 159 S HN 0.843 nan 8.310 nan 0.000 0.448 160 G N 0.278 108.949 108.800 -0.215 0.000 2.418 160 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 160 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 160 G C 1.279 176.027 174.900 -0.252 0.000 1.158 160 G CA 0.993 46.001 45.100 -0.153 0.000 0.771 160 G HN 0.548 nan 8.290 nan 0.000 0.545 161 Y N 1.405 121.329 120.300 -0.627 0.000 2.128 161 Y HA -0.065 4.485 4.550 -0.000 0.000 0.284 161 Y C 2.471 178.022 175.900 -0.582 0.000 1.154 161 Y CA 1.177 58.575 58.100 -1.170 0.000 1.149 161 Y CB -0.336 37.599 38.460 -0.874 0.000 0.976 161 Y HN 0.213 nan 8.280 nan 0.000 0.505 162 I N -0.485 119.773 120.570 -0.520 0.000 2.353 162 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 162 I C 2.321 178.234 176.117 -0.340 0.000 1.119 162 I CA 1.246 62.246 61.300 -0.501 0.000 1.417 162 I CB -0.340 37.473 38.000 -0.312 0.000 1.078 162 I HN 0.178 nan 8.210 nan 0.000 0.421 163 I N 0.694 121.115 120.570 -0.248 0.000 2.226 163 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 163 I C 2.433 178.467 176.117 -0.139 0.000 1.100 163 I CA 1.413 62.616 61.300 -0.161 0.000 1.374 163 I CB -0.569 37.358 38.000 -0.121 0.000 1.057 163 I HN 0.350 nan 8.210 nan 0.000 0.413 164 N N 0.543 119.151 118.700 -0.154 0.000 2.166 164 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 164 N C 1.968 177.415 175.510 -0.106 0.000 1.019 164 N CA 1.682 54.693 53.050 -0.064 0.000 0.856 164 N CB 0.017 38.538 38.487 0.056 0.000 0.993 164 N HN 0.388 nan 8.380 nan 0.000 0.426 165 C N 0.489 119.643 119.300 -0.242 0.000 2.435 165 C HA 0.064 4.524 4.460 -0.000 0.000 0.279 165 C C 1.699 176.597 174.990 -0.153 0.000 1.321 165 C CA -0.323 58.557 59.018 -0.229 0.000 1.752 165 C CB -0.746 26.754 27.740 -0.400 0.000 1.959 165 C HN 0.098 nan 8.230 nan 0.000 0.500 172 K N 2.443 122.838 120.400 -0.009 0.000 2.989 172 K HA 0.247 4.567 4.320 -0.000 0.000 0.264 172 K C -0.086 176.508 176.600 -0.010 0.000 1.228 172 K CA 0.330 56.612 56.287 -0.008 0.000 1.186 172 K CB -0.265 32.229 32.500 -0.009 0.000 1.409 172 K HN 0.029 nan 8.250 nan 0.000 0.271 173 L N 0.733 121.951 121.223 -0.009 0.000 2.354 173 L HA 0.363 4.703 4.340 -0.000 0.000 0.269 173 L C -0.413 176.453 176.870 -0.006 0.000 1.005 173 L CA -0.735 54.099 54.840 -0.010 0.000 0.819 173 L CB 2.171 44.223 42.059 -0.013 0.000 1.311 173 L HN 0.331 nan 8.230 nan 0.000 0.423 174 E N 3.703 123.899 120.200 -0.006 0.000 2.279 174 E HA 0.394 4.744 4.350 -0.000 0.000 0.252 174 E C -1.545 175.054 176.600 -0.001 0.000 0.894 174 E CA -0.530 55.869 56.400 -0.002 0.000 0.785 174 E CB 1.225 30.925 29.700 -0.001 0.000 1.237 174 E HN 0.483 nan 8.360 nan 0.000 0.418 175 L N 3.707 124.931 121.223 0.001 0.000 2.326 175 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 175 L C 1.062 177.939 176.870 0.012 0.000 1.092 175 L CA -0.683 54.159 54.840 0.003 0.000 0.810 175 L CB 1.120 43.182 42.059 0.005 0.000 1.153 175 L HN 0.634 nan 8.230 nan 0.000 0.439 176 T N -2.365 112.198 114.554 0.016 0.000 2.813 176 T HA 0.036 4.386 4.350 -0.000 0.000 0.297 176 T C 0.742 175.465 174.700 0.039 0.000 1.036 176 T CA -0.592 61.524 62.100 0.027 0.000 1.044 176 T CB 0.992 69.879 68.868 0.032 0.000 0.993 176 T HN 0.523 nan 8.240 nan 0.000 0.535 177 D N 1.000 121.428 120.400 0.047 0.000 2.149 177 D HA -0.035 4.605 4.640 -0.000 0.000 0.198 177 D C 2.314 178.675 176.300 0.101 0.000 0.990 177 D CA 1.734 55.770 54.000 0.060 0.000 0.839 177 D CB -0.739 40.092 40.800 0.052 0.000 0.948 177 D HN 0.749 nan 8.370 nan 0.000 0.460 178 A N 0.636 123.530 122.820 0.122 0.000 1.902 178 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 178 A C 2.262 179.931 177.584 0.142 0.000 1.181 178 A CA 2.187 54.345 52.037 0.202 0.000 0.623 178 A CB -0.710 18.409 19.000 0.199 0.000 0.818 178 A HN 0.248 nan 8.150 nan 0.000 0.443 179 A N -1.240 121.612 122.820 0.053 0.000 1.897 179 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 179 A C 2.279 179.857 177.584 -0.010 0.000 1.181 179 A CA 2.075 54.099 52.037 -0.021 0.000 0.620 179 A CB -1.259 17.728 19.000 -0.021 0.000 0.821 179 A HN 0.404 nan 8.150 nan 0.000 0.443 180 T N 0.232 114.805 114.554 0.033 0.000 2.665 180 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 180 T C 1.984 176.744 174.700 0.101 0.000 1.035 180 T CA 2.172 64.304 62.100 0.054 0.000 1.151 180 T CB -0.609 68.286 68.868 0.045 0.000 0.862 180 T HN 0.567 nan 8.240 nan 0.000 0.438 181 T N 1.779 116.416 114.554 0.138 0.000 2.777 181 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 181 T C 2.421 177.265 174.700 0.240 0.000 1.040 181 T CA 1.071 63.323 62.100 0.253 0.000 1.141 181 T CB -0.575 68.511 68.868 0.364 0.000 0.868 181 T HN 0.440 nan 8.240 nan 0.000 0.444 182 A N 1.425 124.182 122.820 -0.106 0.000 1.883 182 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 182 A C 2.308 179.805 177.584 -0.144 0.000 1.186 182 A CA 1.759 53.439 52.037 -0.594 0.000 0.624 182 A CB -0.810 17.592 19.000 -0.997 0.000 0.822 182 A HN 0.474 nan 8.150 nan 0.000 0.444 183 Q N -1.901 117.873 119.800 -0.042 0.000 2.135 183 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 183 Q C 1.932 178.007 176.000 0.124 0.000 0.981 183 Q CA 2.116 57.958 55.803 0.064 0.000 0.856 183 Q CB -0.271 28.501 28.738 0.057 0.000 0.902 183 Q HN 0.830 nan 8.270 nan 0.000 0.425 184 Y N 0.274 120.587 120.300 0.022 0.000 2.181 184 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 184 Y C 2.019 177.901 175.900 -0.030 0.000 1.146 184 Y CA 1.453 59.559 58.100 0.009 0.000 1.164 184 Y CB -0.269 38.206 38.460 0.025 0.000 0.982 184 Y HN -0.105 nan 8.280 nan 0.000 0.515 185 V N 0.013 119.918 119.914 -0.015 0.000 2.343 185 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 185 V C 2.094 178.007 176.094 -0.301 0.000 1.051 185 V CA 2.249 64.421 62.300 -0.213 0.000 1.036 185 V CB -1.176 30.676 31.823 0.049 0.000 0.654 185 V HN 0.623 nan 8.190 nan 0.000 0.451 186 Y N 1.725 121.909 120.300 -0.194 0.000 2.114 186 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 186 Y C 2.823 178.624 175.900 -0.164 0.000 1.143 186 Y CA 2.477 60.493 58.100 -0.140 0.000 1.135 186 Y CB -0.645 37.789 38.460 -0.045 0.000 0.980 186 Y HN 0.047 nan 8.280 nan 0.000 0.499 187 K N -0.321 119.867 120.400 -0.354 0.000 2.160 187 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 187 K C 1.881 178.204 176.600 -0.461 0.000 1.047 187 K CA 1.779 57.823 56.287 -0.406 0.000 0.930 187 K CB -1.385 31.024 32.500 -0.151 0.000 0.720 187 K HN 0.791 nan 8.250 nan 0.000 0.450 188 T N -2.326 111.919 114.554 -0.515 0.000 3.144 188 T HA 0.193 4.543 4.350 -0.000 0.000 0.249 188 T C 0.403 174.879 174.700 -0.374 0.000 1.089 188 T CA -0.058 61.770 62.100 -0.454 0.000 0.989 188 T CB -0.152 68.364 68.868 -0.588 0.000 0.992 188 T HN 0.252 nan 8.240 nan 0.000 0.540 189 N N 0.991 119.442 118.700 -0.415 0.000 2.635 189 N HA 0.112 4.852 4.740 -0.000 0.000 0.252 189 N C 0.034 175.351 175.510 -0.322 0.000 1.589 189 N CA -0.092 52.792 53.050 -0.277 0.000 0.828 189 N CB 1.038 39.383 38.487 -0.238 0.000 1.403 189 N HN 0.401 nan 8.380 nan 0.000 0.518 190 E N 0.674 120.608 120.200 -0.444 0.000 2.209 190 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 190 E C 1.355 177.848 176.600 -0.179 0.000 0.993 190 E CA 1.183 57.254 56.400 -0.549 0.000 0.819 190 E CB 0.171 29.620 29.700 -0.419 0.000 0.745 190 E HN 0.464 nan 8.360 nan 0.000 0.477 191 D N 0.531 120.859 120.400 -0.121 0.000 2.264 191 D HA -0.183 4.457 4.640 -0.000 0.000 0.208 191 D C 1.561 177.835 176.300 -0.043 0.000 0.966 191 D CA 0.804 54.763 54.000 -0.069 0.000 0.864 191 D CB 0.025 40.797 40.800 -0.046 0.000 0.933 191 D HN 0.341 nan 8.370 nan 0.000 0.499 192 I N -0.286 120.289 120.570 0.007 0.000 4.519 192 I HA -0.515 3.655 4.170 -0.000 0.000 0.056 192 I C 2.130 178.309 176.117 0.104 0.000 0.610 192 I CA 2.041 63.385 61.300 0.073 0.000 0.951 192 I CB -1.166 36.839 38.000 0.009 0.000 0.858 192 I HN 0.013 nan 8.210 nan 0.000 0.164 193 K N 0.679 121.097 120.400 0.030 0.000 2.049 193 K HA -0.284 4.036 4.320 -0.000 0.000 0.219 193 K C 1.840 178.519 176.600 0.133 0.000 1.056 193 K CA 2.612 58.948 56.287 0.082 0.000 0.946 193 K CB -0.606 31.900 32.500 0.010 0.000 0.723 193 K HN 0.713 nan 8.250 nan 0.000 0.453 194 G N 0.006 108.854 108.800 0.080 0.000 2.440 194 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 194 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 194 G C 1.319 176.221 174.900 0.003 0.000 1.154 194 G CA 0.687 45.805 45.100 0.030 0.000 0.767 194 G HN 0.304 nan 8.290 nan 0.000 0.552 195 F N 0.647 120.609 119.950 0.020 0.000 2.416 195 F HA 0.152 4.679 4.527 -0.000 0.000 0.296 195 F C 2.532 178.394 175.800 0.103 0.000 1.099 195 F CA 0.307 58.402 58.000 0.159 0.000 1.427 195 F CB 0.235 39.355 39.000 0.199 0.000 1.079 195 F HN -0.021 nan 8.300 nan 0.000 0.536 196 V N 0.281 120.265 119.914 0.117 0.000 2.594 196 V HA -0.283 3.837 4.120 -0.000 0.000 0.253 196 V C 2.109 177.998 176.094 -0.342 0.000 1.069 196 V CA 1.639 63.969 62.300 0.050 0.000 1.082 196 V CB -0.673 31.301 31.823 0.252 0.000 0.680 196 V HN 0.233 nan 8.190 nan 0.000 0.469 197 K N -0.723 119.243 120.400 -0.722 0.000 2.360 197 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 197 K C 1.731 177.857 176.600 -0.791 0.000 1.046 197 K CA 1.443 56.977 56.287 -1.255 0.000 0.940 197 K CB -0.216 31.613 32.500 -1.118 0.000 0.748 197 K HN 0.561 nan 8.250 nan 0.000 0.465 198 Y N 0.259 120.337 120.300 -0.370 0.000 2.544 198 Y HA 0.162 4.712 4.550 0.000 0.000 0.286 198 Y C 0.974 176.793 175.900 -0.135 0.000 1.141 198 Y CA -0.442 57.492 58.100 -0.277 0.000 1.299 198 Y CB -0.224 37.963 38.460 -0.454 0.000 1.030 198 Y HN -0.088 nan 8.280 nan 0.000 0.543 199 A N 0.473 123.315 122.820 0.038 0.000 2.477 199 A HA 0.128 4.448 4.320 -0.000 0.000 0.246 199 A C 1.693 179.379 177.584 0.170 0.000 1.078 199 A CA 0.008 52.132 52.037 0.145 0.000 0.770 199 A CB 0.450 19.573 19.000 0.205 0.000 1.011 199 A HN 0.180 nan 8.150 nan 0.000 0.494 200 K N 0.808 121.312 120.400 0.172 0.000 2.063 200 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 200 K C 1.932 178.646 176.600 0.191 0.000 1.048 200 K CA 2.378 58.759 56.287 0.156 0.000 0.928 200 K CB -0.906 31.679 32.500 0.143 0.000 0.713 200 K HN 0.992 nan 8.250 nan 0.000 0.442 201 H N -1.265 117.878 119.070 0.121 0.000 2.387 201 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 201 H C 1.789 177.170 175.328 0.089 0.000 1.099 201 H CA 2.294 58.407 56.048 0.109 0.000 1.315 201 H CB -0.586 29.244 29.762 0.114 0.000 1.380 201 H HN 0.557 nan 8.280 nan 0.000 0.513 202 Y N 1.122 121.385 120.300 -0.061 0.000 2.207 202 Y HA -0.222 4.328 4.550 -0.000 0.000 0.287 202 Y C 2.132 177.902 175.900 -0.217 0.000 1.156 202 Y CA 1.898 59.873 58.100 -0.209 0.000 1.182 202 Y CB -0.115 38.213 38.460 -0.219 0.000 0.979 202 Y HN 0.076 nan 8.280 nan 0.000 0.521 203 K N -0.206 120.129 120.400 -0.109 0.000 2.097 203 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 203 K C 2.175 178.651 176.600 -0.207 0.000 1.049 203 K CA 1.314 57.502 56.287 -0.164 0.000 0.933 203 K CB -0.195 32.286 32.500 -0.030 0.000 0.717 203 K HN 0.094 nan 8.250 nan 0.000 0.442 204 R N 0.936 121.334 120.500 -0.170 0.000 2.066 204 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 204 R C 0.670 176.829 176.300 -0.234 0.000 1.131 204 R CA 1.040 57.051 56.100 -0.148 0.000 0.955 204 R CB -0.439 29.824 30.300 -0.061 0.000 0.851 204 R HN 0.002 nan 8.270 nan 0.000 0.432 208 L N 1.485 122.650 121.223 -0.096 0.000 2.591 208 L HA 0.350 4.690 4.340 -0.000 0.000 0.228 208 L C 1.336 178.173 176.870 -0.056 0.000 1.133 208 L CA 0.737 55.539 54.840 -0.063 0.000 0.880 208 L CB 0.211 42.237 42.059 -0.053 0.000 1.033 208 L HN 0.506 nan 8.230 nan 0.000 0.450 209 G N 0.725 109.480 108.800 -0.074 0.000 2.176 209 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 209 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 209 G C 0.410 175.288 174.900 -0.036 0.000 1.024 209 G CA -0.011 45.057 45.100 -0.054 0.000 0.755 209 G HN 0.338 nan 8.290 nan 0.000 0.507 210 L N -0.140 121.053 121.223 -0.049 0.000 2.851 210 L HA 0.263 4.603 4.340 -0.000 0.000 0.237 210 L C 2.221 179.122 176.870 0.050 0.000 1.257 210 L CA 0.271 55.111 54.840 -0.001 0.000 1.061 210 L CB 0.141 42.199 42.059 -0.002 0.000 1.372 210 L HN 0.312 nan 8.230 nan 0.000 0.493 211 K N 0.853 121.276 120.400 0.039 0.000 2.044 211 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 211 K C 1.846 178.563 176.600 0.194 0.000 1.049 211 K CA 1.392 57.758 56.287 0.132 0.000 0.927 211 K CB 0.247 32.800 32.500 0.089 0.000 0.713 211 K HN 0.247 nan 8.250 nan 0.000 0.443 212 K N 0.793 121.263 120.400 0.116 0.000 2.026 212 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 212 K C 1.796 178.477 176.600 0.134 0.000 1.048 212 K CA 1.581 57.929 56.287 0.102 0.000 0.929 212 K CB -0.401 32.130 32.500 0.051 0.000 0.713 212 K HN 0.294 nan 8.250 nan 0.000 0.439 213 D N 0.545 121.027 120.400 0.137 0.000 2.097 213 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 213 D C 1.720 178.162 176.300 0.237 0.000 0.989 213 D CA 0.749 54.856 54.000 0.180 0.000 0.827 213 D CB -0.415 40.474 40.800 0.149 0.000 0.966 213 D HN 0.117 nan 8.370 nan 0.000 0.456 214 F N 2.080 122.091 119.950 0.102 0.000 2.126 214 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 214 F C 2.005 177.874 175.800 0.115 0.000 1.096 214 F CA 1.508 59.577 58.000 0.114 0.000 1.255 214 F CB -0.131 38.941 39.000 0.120 0.000 0.997 214 F HN -0.074 nan 8.300 nan 0.000 0.479 215 E N -1.187 118.935 120.200 -0.130 0.000 2.152 215 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 215 E C 2.017 178.537 176.600 -0.133 0.000 0.983 215 E CA 1.277 57.531 56.400 -0.244 0.000 0.818 215 E CB -0.665 29.023 29.700 -0.020 0.000 0.758 215 E HN 0.626 nan 8.360 nan 0.000 0.467 216 Y N 1.276 121.512 120.300 -0.106 0.000 2.133 216 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 216 Y C 2.277 178.128 175.900 -0.082 0.000 1.134 216 Y CA 1.213 59.272 58.100 -0.069 0.000 1.133 216 Y CB -0.483 37.966 38.460 -0.019 0.000 0.987 216 Y HN -0.010 nan 8.280 nan 0.000 0.502 217 C N -0.554 118.678 119.300 -0.113 0.000 2.422 217 C HA -0.149 4.311 4.460 -0.000 0.000 0.286 217 C C 2.720 177.569 174.990 -0.235 0.000 1.412 217 C CA 0.982 59.896 59.018 -0.174 0.000 1.786 217 C CB -2.069 25.690 27.740 0.031 0.000 1.835 217 C HN 0.737 nan 8.230 nan 0.000 0.533 218 C N 0.447 119.562 119.300 -0.309 0.000 2.618 218 C HA 0.054 4.514 4.460 -0.000 0.000 0.264 218 C C 1.108 175.932 174.990 -0.276 0.000 1.334 218 C CA -0.041 58.795 59.018 -0.305 0.000 1.731 218 C CB -1.362 26.119 27.740 -0.431 0.000 1.852 218 C HN 0.563 nan 8.230 nan 0.000 0.566 219 K N 2.152 122.372 120.400 -0.299 0.000 2.379 219 K HA 0.152 4.472 4.320 -0.000 0.000 0.284 219 K C -0.031 176.436 176.600 -0.222 0.000 1.044 219 K CA 0.441 56.579 56.287 -0.249 0.000 0.974 219 K CB 0.563 32.910 32.500 -0.256 0.000 0.962 219 K HN 0.424 nan 8.250 nan 0.000 0.474 220 K N 2.026 122.318 120.400 -0.180 0.000 2.218 220 K HA -0.021 4.299 4.320 -0.000 0.000 0.276 220 K C -0.145 176.436 176.600 -0.032 0.000 1.022 220 K CA -0.193 56.018 56.287 -0.128 0.000 0.946 220 K CB 0.549 32.940 32.500 -0.181 0.000 1.000 220 K HN 0.611 nan 8.250 nan 0.000 0.468 221 D N 1.918 122.342 120.400 0.041 0.000 2.723 221 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 221 D C 0.293 176.592 176.300 -0.001 0.000 1.138 221 D CA 0.781 54.805 54.000 0.040 0.000 0.676 221 D CB -0.912 39.931 40.800 0.072 0.000 1.069 221 D HN 0.641 nan 8.370 nan 0.000 0.430 222 I N -3.880 116.674 120.570 -0.027 0.000 3.968 222 I HA 0.233 4.403 4.170 -0.000 0.000 0.328 222 I C 0.060 176.175 176.117 -0.004 0.000 1.290 222 I CA -0.331 60.956 61.300 -0.021 0.000 1.163 222 I CB 0.539 38.517 38.000 -0.038 0.000 1.024 222 I HN -0.088 nan 8.210 nan 0.000 0.413 223 V N 2.667 122.575 119.914 -0.009 0.000 2.540 223 V HA 0.400 4.520 4.120 -0.000 0.000 0.302 223 V C 0.396 176.487 176.094 -0.006 0.000 1.035 223 V CA -0.642 61.658 62.300 0.000 0.000 0.873 223 V CB 1.794 33.619 31.823 0.003 0.000 0.992 223 V HN 0.135 nan 8.190 nan 0.000 0.428 224 K N 2.813 123.211 120.400 -0.004 0.000 2.372 224 K HA 0.333 4.653 4.320 -0.000 0.000 0.200 224 K C -0.281 176.311 176.600 -0.013 0.000 1.022 224 K CA -0.098 56.183 56.287 -0.010 0.000 1.125 224 K CB 0.519 33.015 32.500 -0.007 0.000 0.855 224 K HN 0.431 nan 8.250 nan 0.000 0.524 225 L N 0.846 122.063 121.223 -0.011 0.000 2.322 225 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 225 L C -0.639 176.221 176.870 -0.016 0.000 1.036 225 L CA -0.573 54.260 54.840 -0.012 0.000 0.807 225 L CB 1.757 43.811 42.059 -0.008 0.000 1.226 225 L HN -0.242 nan 8.230 nan 0.000 0.433 226 V N 5.757 125.660 119.914 -0.017 0.000 2.266 226 V HA 0.367 4.487 4.120 -0.000 0.000 0.271 226 V C -2.097 173.990 176.094 -0.012 0.000 1.032 226 V CA -1.514 60.774 62.300 -0.019 0.000 0.806 226 V CB 0.695 32.503 31.823 -0.025 0.000 1.052 226 V HN 0.700 nan 8.190 nan 0.000 0.449 227 P HA 0.199 nan 4.420 nan 0.000 0.268 227 P C -0.604 176.705 177.300 0.015 0.000 1.208 227 P CA 0.039 63.139 63.100 -0.000 0.000 0.777 227 P CB 0.602 32.299 31.700 -0.004 0.000 0.875 228 Q N 1.264 121.082 119.800 0.029 0.000 2.285 228 Q HA 0.336 4.676 4.340 -0.000 0.000 0.269 228 Q C -1.742 174.313 176.000 0.091 0.000 1.030 228 Q CA -0.861 54.971 55.803 0.048 0.000 0.788 228 Q CB 1.236 29.985 28.738 0.018 0.000 1.266 228 Q HN 0.401 nan 8.270 nan 0.000 0.438 229 Y N 2.622 122.910 120.300 -0.019 0.000 2.336 229 Y HA 0.480 5.030 4.550 -0.000 0.000 0.335 229 Y C -1.134 174.761 175.900 -0.009 0.000 1.046 229 Y CA 0.318 58.409 58.100 -0.015 0.000 1.198 229 Y CB 1.226 39.677 38.460 -0.014 0.000 1.182 229 Y HN 0.502 nan 8.280 nan 0.000 0.502 230 T N 6.064 120.356 114.554 -0.437 0.000 3.237 230 T HA 0.185 4.535 4.350 -0.000 0.000 0.319 230 T C -1.064 173.394 174.700 -0.402 0.000 1.037 230 T CA -1.096 60.793 62.100 -0.351 0.000 1.048 230 T CB 0.658 69.436 68.868 -0.151 0.000 1.081 230 T HN 0.679 nan 8.240 nan 0.000 0.455 231 N N 1.851 120.323 118.700 -0.380 0.000 2.725 231 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 231 N C 1.173 176.531 175.510 -0.253 0.000 1.031 231 N CA 1.751 54.655 53.050 -0.244 0.000 0.720 231 N CB -1.306 37.105 38.487 -0.127 0.000 0.930 231 N HN 1.492 nan 8.380 nan 0.000 0.543 232 G N -1.222 107.304 108.800 -0.457 0.000 2.184 232 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 232 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 232 G C -0.139 174.774 174.900 0.023 0.000 0.975 232 G CA 0.809 45.831 45.100 -0.129 0.000 0.642 232 G HN 0.577 nan 8.290 nan 0.000 0.536 233 E N -0.723 119.395 120.200 -0.137 0.000 2.317 233 E HA 0.659 5.009 4.350 -0.000 0.000 0.270 233 E C -0.389 176.241 176.600 0.051 0.000 0.885 233 E CA -0.949 55.455 56.400 0.006 0.000 0.760 233 E CB 1.837 31.521 29.700 -0.026 0.000 1.227 233 E HN 0.248 nan 8.360 nan 0.000 0.434 234 I N 4.024 124.650 120.570 0.093 0.000 2.362 234 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 234 I C -0.465 175.661 176.117 0.015 0.000 0.994 234 I CA -0.444 60.907 61.300 0.085 0.000 1.158 234 I CB 0.693 38.747 38.000 0.091 0.000 1.315 234 I HN 0.254 nan 8.210 nan 0.000 0.451 235 L N 0.000 121.227 121.223 0.007 0.000 2.949 235 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 235 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 235 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502