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 2eim_1_P DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.308 175.328 -0.033 0.000 0.993 3 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 3 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 4 Q N 1.619 121.211 119.800 -0.346 0.000 2.230 4 Q HA 0.358 4.698 4.340 0.000 0.000 0.248 4 Q C -0.166 175.483 176.000 -0.584 0.000 0.915 4 Q CA -0.294 55.252 55.803 -0.429 0.000 0.900 4 Q CB 1.808 30.203 28.738 -0.571 0.000 1.229 4 Q HN 0.608 nan 8.270 nan 0.000 0.439 5 T N -1.671 112.674 114.554 -0.349 0.000 3.228 5 T HA 0.212 4.562 4.350 0.000 0.000 0.278 5 T C -0.489 174.131 174.700 -0.134 0.000 1.014 5 T CA -0.275 61.683 62.100 -0.236 0.000 0.904 5 T CB -0.552 68.257 68.868 -0.099 0.000 1.110 5 T HN 0.819 nan 8.240 nan 0.000 0.541 6 H N -1.446 117.572 119.070 -0.085 0.000 2.710 6 H HA 0.836 5.392 4.556 0.000 0.000 0.361 6 H C 0.807 176.041 175.328 -0.156 0.000 1.175 6 H CA -0.963 55.037 56.048 -0.079 0.000 1.206 6 H CB 1.298 31.087 29.762 0.045 0.000 1.750 6 H HN -0.024 nan 8.280 nan 0.000 0.553 7 A N 0.733 123.476 122.820 -0.128 0.000 2.275 7 A HA 0.145 4.465 4.320 0.000 0.000 0.212 7 A C -0.487 176.988 177.584 -0.181 0.000 1.201 7 A CA -0.226 51.680 52.037 -0.218 0.000 0.843 7 A CB -0.904 17.916 19.000 -0.299 0.000 0.873 7 A HN 0.519 nan 8.150 nan 0.000 0.492 8 Y N -0.406 120.157 120.300 0.438 0.000 2.300 8 Y HA 0.279 4.829 4.550 0.000 0.000 0.328 8 Y C 0.854 176.950 175.900 0.327 0.000 1.270 8 Y CA -0.637 57.628 58.100 0.275 0.000 1.352 8 Y CB 0.260 38.741 38.460 0.034 0.000 1.286 8 Y HN 0.349 nan 8.280 nan 0.000 0.536 9 H N 3.687 122.925 119.070 0.279 0.000 2.552 9 H HA 0.302 4.858 4.556 0.000 0.000 0.311 9 H C -0.977 174.395 175.328 0.073 0.000 1.071 9 H CA -0.996 55.123 56.048 0.118 0.000 1.307 9 H CB 0.572 30.400 29.762 0.110 0.000 1.416 9 H HN 0.435 nan 8.280 nan 0.000 0.464 10 M N 6.501 126.148 119.600 0.079 0.000 2.069 10 M HA 0.127 4.607 4.480 0.000 0.000 0.349 10 M C -0.408 175.746 176.300 -0.242 0.000 1.194 10 M CA -0.644 54.614 55.300 -0.070 0.000 1.081 10 M CB 0.862 33.486 32.600 0.040 0.000 1.500 10 M HN 0.298 nan 8.290 nan 0.000 0.438 11 V N 4.427 124.094 119.914 -0.411 0.000 2.686 11 V HA 0.138 4.258 4.120 0.000 0.000 0.295 11 V C 0.867 176.875 176.094 -0.143 0.000 1.055 11 V CA -0.618 61.479 62.300 -0.339 0.000 1.050 11 V CB 0.595 32.216 31.823 -0.337 0.000 0.984 11 V HN 0.756 nan 8.190 nan 0.000 0.482 12 N N 3.860 122.515 118.700 -0.074 0.000 2.518 12 N HA 0.227 4.967 4.740 0.000 0.000 0.266 12 N C -2.490 172.946 175.510 -0.124 0.000 1.196 12 N CA -1.151 51.860 53.050 -0.066 0.000 0.947 12 N CB 0.477 38.949 38.487 -0.025 0.000 1.098 12 N HN 0.506 nan 8.380 nan 0.000 0.450 13 P HA -0.078 nan 4.420 nan 0.000 0.259 13 P C -0.934 176.218 177.300 -0.247 0.000 1.163 13 P CA 0.598 63.599 63.100 -0.164 0.000 0.760 13 P CB 0.506 32.127 31.700 -0.132 0.000 0.762 14 S N 3.527 119.032 115.700 -0.325 0.000 2.526 14 S HA 0.567 5.037 4.470 0.000 0.000 0.293 14 S C -1.786 172.473 174.600 -0.569 0.000 1.092 14 S CA -1.519 56.365 58.200 -0.526 0.000 0.980 14 S CB 1.216 64.073 63.200 -0.571 0.000 1.048 14 S HN 0.269 nan 8.310 nan 0.000 0.483 15 P HA 0.132 nan 4.420 nan 0.000 0.240 15 P C 0.825 177.881 177.300 -0.406 0.000 1.190 15 P CA 0.198 62.939 63.100 -0.598 0.000 0.781 15 P CB -0.009 31.267 31.700 -0.707 0.000 0.931 16 W N 1.240 122.398 121.300 -0.236 0.000 2.321 16 W HA -0.101 4.559 4.660 0.000 0.000 0.306 16 W C -0.550 175.917 176.519 -0.086 0.000 1.217 16 W CA 0.248 57.470 57.345 -0.205 0.000 1.257 16 W CB -2.342 26.863 29.460 -0.425 0.000 1.145 16 W HN 0.142 nan 8.180 nan 0.000 0.509 17 P HA -0.212 nan 4.420 nan 0.000 0.215 17 P C 1.752 179.143 177.300 0.152 0.000 1.153 17 P CA 1.336 64.531 63.100 0.159 0.000 0.853 17 P CB -0.255 31.446 31.700 0.001 0.000 0.788 18 L N -0.337 120.920 121.223 0.058 0.000 2.093 18 L HA -0.106 4.234 4.340 0.000 0.000 0.208 18 L C 2.103 179.032 176.870 0.098 0.000 1.085 18 L CA 2.520 57.393 54.840 0.055 0.000 0.755 18 L CB -1.876 40.182 42.059 -0.002 0.000 0.904 18 L HN 0.062 nan 8.230 nan 0.000 0.435 19 T N -3.808 110.838 114.554 0.154 0.000 2.812 19 T HA -0.035 4.315 4.350 0.000 0.000 0.264 19 T C 2.014 176.811 174.700 0.162 0.000 1.042 19 T CA 0.814 63.021 62.100 0.179 0.000 1.140 19 T CB -1.474 67.571 68.868 0.294 0.000 0.870 19 T HN 0.347 nan 8.240 nan 0.000 0.445 20 G N 1.338 110.267 108.800 0.215 0.000 2.442 20 G HA2 0.026 3.986 3.960 0.000 0.000 0.219 20 G HA3 0.026 3.986 3.960 0.000 0.000 0.219 20 G C 1.893 176.859 174.900 0.111 0.000 1.141 20 G CA 0.935 46.133 45.100 0.162 0.000 0.763 20 G HN 0.762 nan 8.290 nan 0.000 0.554 21 A N 0.509 123.402 122.820 0.122 0.000 1.873 21 A HA 0.151 4.471 4.320 0.000 0.000 0.215 21 A C 2.424 180.049 177.584 0.069 0.000 1.186 21 A CA 1.167 53.257 52.037 0.088 0.000 0.616 21 A CB -0.412 18.638 19.000 0.083 0.000 0.823 21 A HN 0.338 nan 8.150 nan 0.000 0.442 22 L N -0.094 121.171 121.223 0.070 0.000 2.141 22 L HA -0.148 4.192 4.340 0.000 0.000 0.209 22 L C 2.973 179.875 176.870 0.052 0.000 1.094 22 L CA 1.415 56.289 54.840 0.057 0.000 0.763 22 L CB -0.373 41.719 42.059 0.055 0.000 0.908 22 L HN 0.592 nan 8.230 nan 0.000 0.437 23 S N 0.231 115.966 115.700 0.058 0.000 2.382 23 S HA -0.208 4.262 4.470 0.000 0.000 0.228 23 S C 2.151 176.773 174.600 0.037 0.000 1.027 23 S CA 1.210 59.436 58.200 0.043 0.000 0.991 23 S CB -0.102 63.122 63.200 0.040 0.000 0.823 23 S HN 0.395 nan 8.310 nan 0.000 0.469 24 A N 1.485 124.331 122.820 0.043 0.000 1.902 24 A HA 0.065 4.385 4.320 0.000 0.000 0.217 24 A C 2.237 179.849 177.584 0.047 0.000 1.181 24 A CA 1.620 53.684 52.037 0.044 0.000 0.623 24 A CB -0.980 18.050 19.000 0.049 0.000 0.818 24 A HN 0.623 nan 8.150 nan 0.000 0.443 25 L N -0.174 121.077 121.223 0.047 0.000 2.046 25 L HA -0.108 4.232 4.340 0.000 0.000 0.208 25 L C 2.256 179.152 176.870 0.044 0.000 1.077 25 L CA 1.693 56.561 54.840 0.047 0.000 0.747 25 L CB -0.442 41.644 42.059 0.045 0.000 0.896 25 L HN 0.404 nan 8.230 nan 0.000 0.432 26 L N -1.529 119.716 121.223 0.037 0.000 2.056 26 L HA -0.212 4.128 4.340 0.000 0.000 0.207 26 L C 2.564 179.448 176.870 0.023 0.000 1.078 26 L CA 1.581 56.438 54.840 0.029 0.000 0.749 26 L CB -0.489 41.584 42.059 0.023 0.000 0.901 26 L HN 0.318 nan 8.230 nan 0.000 0.433 27 M N -0.527 119.085 119.600 0.021 0.000 2.132 27 M HA -0.160 4.320 4.480 0.000 0.000 0.263 27 M C 2.489 178.802 176.300 0.021 0.000 1.065 27 M CA 2.325 57.632 55.300 0.010 0.000 1.122 27 M CB -0.645 31.964 32.600 0.015 0.000 1.365 27 M HN 0.450 nan 8.290 nan 0.000 0.411 28 T N -2.657 111.923 114.554 0.045 0.000 2.701 28 T HA -0.095 4.255 4.350 0.000 0.000 0.263 28 T C 1.972 176.713 174.700 0.068 0.000 1.040 28 T CA 1.709 63.847 62.100 0.063 0.000 1.147 28 T CB -0.699 68.215 68.868 0.078 0.000 0.865 28 T HN 0.228 nan 8.240 nan 0.000 0.426 29 S N 1.159 116.901 115.700 0.070 0.000 2.383 29 S HA -0.008 4.462 4.470 0.000 0.000 0.229 29 S C 2.298 176.951 174.600 0.089 0.000 1.030 29 S CA 1.398 59.650 58.200 0.086 0.000 1.002 29 S CB -1.188 62.053 63.200 0.067 0.000 0.829 29 S HN 0.783 nan 8.310 nan 0.000 0.467 30 G N 1.025 109.856 108.800 0.052 0.000 2.418 30 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 30 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 30 G C 1.370 176.288 174.900 0.031 0.000 1.158 30 G CA 0.612 45.733 45.100 0.034 0.000 0.771 30 G HN 0.488 nan 8.290 nan 0.000 0.545 31 L N 0.553 121.761 121.223 -0.024 0.000 2.093 31 L HA -0.080 4.260 4.340 0.000 0.000 0.208 31 L C 3.190 179.986 176.870 -0.124 0.000 1.085 31 L CA 1.492 56.239 54.840 -0.154 0.000 0.755 31 L CB -0.569 41.353 42.059 -0.227 0.000 0.904 31 L HN 0.200 nan 8.230 nan 0.000 0.435 32 T N -0.800 113.798 114.554 0.074 0.000 2.746 32 T HA -0.226 4.124 4.350 0.000 0.000 0.267 32 T C 1.821 176.721 174.700 0.334 0.000 1.039 32 T CA 1.262 63.510 62.100 0.245 0.000 1.142 32 T CB -0.153 68.886 68.868 0.285 0.000 0.866 32 T HN 0.088 nan 8.240 nan 0.000 0.444 33 M N -0.206 119.584 119.600 0.316 0.000 2.159 33 M HA 0.065 4.545 4.480 0.000 0.000 0.263 33 M C 1.729 178.250 176.300 0.369 0.000 1.063 33 M CA 1.001 56.547 55.300 0.410 0.000 1.110 33 M CB -0.572 32.185 32.600 0.261 0.000 1.374 33 M HN 0.446 nan 8.290 nan 0.000 0.411 34 W N -0.294 121.026 121.300 0.034 0.000 2.380 34 W HA -0.166 4.494 4.660 0.000 0.000 0.317 34 W C 1.746 178.297 176.519 0.054 0.000 1.196 34 W CA 1.405 58.745 57.345 -0.008 0.000 1.307 34 W CB -0.821 28.552 29.460 -0.146 0.000 1.157 34 W HN 0.159 nan 8.180 nan 0.000 0.483 35 F N -0.528 119.335 119.950 -0.145 0.000 2.269 35 F HA -0.161 4.366 4.527 0.000 0.000 0.301 35 F C 2.320 177.718 175.800 -0.670 0.000 1.082 35 F CA 1.681 59.358 58.000 -0.538 0.000 1.360 35 F CB -1.182 37.488 39.000 -0.550 0.000 1.041 35 F HN 0.123 nan 8.300 nan 0.000 0.512 36 H N -4.122 114.901 119.070 -0.079 0.000 3.255 36 H HA 0.200 4.756 4.556 0.000 0.000 0.256 36 H C 0.508 175.379 175.328 -0.762 0.000 1.049 36 H CA 0.315 56.068 56.048 -0.491 0.000 1.202 36 H CB 0.325 29.606 29.762 -0.802 0.000 1.497 36 H HN 0.153 nan 8.280 nan 0.000 0.503 37 F N 0.348 120.405 119.950 0.179 0.000 2.815 37 F HA 0.178 4.705 4.527 0.000 0.000 0.323 37 F C 0.518 176.385 175.800 0.112 0.000 1.151 37 F CA -0.986 57.092 58.000 0.129 0.000 1.191 37 F CB 0.010 39.084 39.000 0.122 0.000 1.069 37 F HN -0.155 nan 8.300 nan 0.000 0.514 38 N N 2.215 121.034 118.700 0.199 0.000 2.717 38 N HA -0.264 4.476 4.740 0.000 0.000 0.298 38 N C -0.616 175.036 175.510 0.236 0.000 1.128 38 N CA 0.935 54.099 53.050 0.189 0.000 0.778 38 N CB -0.497 38.058 38.487 0.113 0.000 0.972 38 N HN 0.293 nan 8.380 nan 0.000 0.573 39 S N 2.773 118.648 115.700 0.292 0.000 2.605 39 S HA 0.358 4.828 4.470 0.000 0.000 0.279 39 S C 0.435 175.152 174.600 0.196 0.000 1.166 39 S CA -0.755 57.575 58.200 0.216 0.000 0.975 39 S CB 0.510 63.812 63.200 0.169 0.000 1.111 39 S HN 0.342 nan 8.310 nan 0.000 0.465 40 M N 3.216 122.881 119.600 0.109 0.000 2.505 40 M HA 0.079 4.559 4.480 0.000 0.000 0.230 40 M C 1.506 177.789 176.300 -0.029 0.000 1.153 40 M CA 0.086 55.370 55.300 -0.027 0.000 0.997 40 M CB -0.577 31.945 32.600 -0.129 0.000 1.606 40 M HN 0.689 nan 8.290 nan 0.000 0.481 41 T N 1.691 116.256 114.554 0.017 0.000 2.580 41 T HA -0.174 4.176 4.350 0.000 0.000 0.265 41 T C 1.830 176.529 174.700 -0.001 0.000 1.063 41 T CA 1.353 63.458 62.100 0.009 0.000 1.170 41 T CB -0.324 68.559 68.868 0.026 0.000 0.863 41 T HN 0.371 nan 8.240 nan 0.000 0.418 42 L N 0.096 121.327 121.223 0.013 0.000 2.046 42 L HA -0.072 4.268 4.340 0.000 0.000 0.208 42 L C 2.539 179.402 176.870 -0.013 0.000 1.077 42 L CA 0.849 55.695 54.840 0.010 0.000 0.747 42 L CB -0.490 41.588 42.059 0.031 0.000 0.896 42 L HN 0.192 nan 8.230 nan 0.000 0.432 43 L N -1.012 120.188 121.223 -0.039 0.000 2.079 43 L HA -0.251 4.089 4.340 0.000 0.000 0.210 43 L C 2.489 179.305 176.870 -0.090 0.000 1.081 43 L CA 1.685 56.471 54.840 -0.090 0.000 0.752 43 L CB -0.294 41.652 42.059 -0.189 0.000 0.896 43 L HN 0.180 nan 8.230 nan 0.000 0.433 44 M N -0.682 118.869 119.600 -0.081 0.000 2.059 44 M HA -0.180 4.300 4.480 0.000 0.000 0.259 44 M C 2.353 178.629 176.300 -0.041 0.000 1.072 44 M CA 1.886 57.146 55.300 -0.067 0.000 1.117 44 M CB -1.094 31.474 32.600 -0.054 0.000 1.320 44 M HN 0.245 nan 8.290 nan 0.000 0.408 45 I N -0.500 120.056 120.570 -0.024 0.000 2.127 45 I HA -0.223 3.947 4.170 0.000 0.000 0.241 45 I C 2.581 178.693 176.117 -0.007 0.000 1.075 45 I CA 1.542 62.836 61.300 -0.010 0.000 1.334 45 I CB -1.381 36.619 38.000 0.000 0.000 1.040 45 I HN 0.344 nan 8.210 nan 0.000 0.405 46 G N 1.480 110.275 108.800 -0.008 0.000 2.446 46 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 46 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 46 G C 1.736 176.631 174.900 -0.009 0.000 1.168 46 G CA 0.734 45.832 45.100 -0.002 0.000 0.771 46 G HN 0.295 nan 8.290 nan 0.000 0.551 47 L N 0.546 121.753 121.223 -0.026 0.000 2.127 47 L HA -0.109 4.231 4.340 0.000 0.000 0.211 47 L C 3.175 180.033 176.870 -0.021 0.000 1.089 47 L CA 1.554 56.377 54.840 -0.028 0.000 0.757 47 L CB -0.750 41.279 42.059 -0.049 0.000 0.899 47 L HN 0.205 nan 8.230 nan 0.000 0.434 48 T N -1.300 113.241 114.554 -0.021 0.000 2.639 48 T HA -0.177 4.173 4.350 0.000 0.000 0.261 48 T C 1.955 176.648 174.700 -0.011 0.000 1.053 48 T CA 1.973 64.062 62.100 -0.019 0.000 1.158 48 T CB -0.571 68.286 68.868 -0.017 0.000 0.863 48 T HN 0.540 nan 8.240 nan 0.000 0.413 49 T N 0.781 115.336 114.554 0.001 0.000 2.897 49 T HA -0.153 4.197 4.350 0.000 0.000 0.271 49 T C 1.795 176.500 174.700 0.008 0.000 1.084 49 T CA 1.657 63.767 62.100 0.016 0.000 1.123 49 T CB -0.589 68.299 68.868 0.034 0.000 0.865 49 T HN 0.385 nan 8.240 nan 0.000 0.496 50 N N 0.460 119.158 118.700 -0.003 0.000 2.135 50 N HA -0.025 4.715 4.740 0.000 0.000 0.186 50 N C 2.045 177.531 175.510 -0.041 0.000 1.027 50 N CA 1.133 54.172 53.050 -0.018 0.000 0.849 50 N CB -0.258 38.222 38.487 -0.011 0.000 1.002 50 N HN 0.161 nan 8.380 nan 0.000 0.425 51 M N 0.347 119.933 119.600 -0.024 0.000 2.108 51 M HA -0.109 4.371 4.480 0.000 0.000 0.261 51 M C 2.053 178.342 176.300 -0.018 0.000 1.066 51 M CA 1.192 56.483 55.300 -0.015 0.000 1.107 51 M CB -1.281 31.311 32.600 -0.014 0.000 1.356 51 M HN 0.259 nan 8.290 nan 0.000 0.406 52 L N -0.617 120.587 121.223 -0.032 0.000 2.017 52 L HA -0.220 4.120 4.340 0.000 0.000 0.208 52 L C 2.515 179.296 176.870 -0.148 0.000 1.073 52 L CA 1.477 56.291 54.840 -0.043 0.000 0.745 52 L CB -1.228 40.814 42.059 -0.027 0.000 0.894 52 L HN 0.308 nan 8.230 nan 0.000 0.432 53 T N -0.284 114.180 114.554 -0.150 0.000 2.708 53 T HA -0.209 4.141 4.350 0.000 0.000 0.266 53 T C 1.954 176.444 174.700 -0.349 0.000 1.037 53 T CA 1.531 63.498 62.100 -0.221 0.000 1.146 53 T CB -0.211 68.656 68.868 -0.002 0.000 0.865 53 T HN 0.223 nan 8.240 nan 0.000 0.435 54 M N -0.167 119.226 119.600 -0.346 0.000 2.108 54 M HA -0.115 4.365 4.480 0.000 0.000 0.261 54 M C 2.265 178.335 176.300 -0.383 0.000 1.066 54 M CA 1.811 56.737 55.300 -0.622 0.000 1.107 54 M CB -0.619 31.780 32.600 -0.334 0.000 1.356 54 M HN 0.281 nan 8.290 nan 0.000 0.406 55 Y N 1.580 121.748 120.300 -0.220 0.000 2.089 55 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 55 Y C 2.405 178.208 175.900 -0.163 0.000 1.139 55 Y CA 1.979 60.020 58.100 -0.097 0.000 1.123 55 Y CB -0.583 37.821 38.460 -0.094 0.000 0.980 55 Y HN 0.252 nan 8.280 nan 0.000 0.493 56 Q N -1.072 118.404 119.800 -0.540 0.000 2.084 56 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 56 Q C 2.146 177.723 176.000 -0.705 0.000 0.978 56 Q CA 1.559 56.898 55.803 -0.774 0.000 0.844 56 Q CB -0.677 27.295 28.738 -1.276 0.000 0.898 56 Q HN 0.660 nan 8.270 nan 0.000 0.426 57 W N 0.530 121.229 121.300 -1.002 0.000 2.353 57 W HA -0.197 4.463 4.660 0.000 0.000 0.319 57 W C 1.324 177.656 176.519 -0.312 0.000 1.207 57 W CA 1.077 58.055 57.345 -0.613 0.000 1.291 57 W CB -0.521 28.517 29.460 -0.703 0.000 1.159 57 W HN 0.300 nan 8.180 nan 0.000 0.478 58 W N 0.954 122.326 121.300 0.121 0.000 2.525 58 W HA -0.050 4.610 4.660 0.000 0.000 0.259 58 W C 2.441 178.945 176.519 -0.025 0.000 1.253 58 W CA 1.002 58.377 57.345 0.050 0.000 1.262 58 W CB -1.215 28.207 29.460 -0.063 0.000 1.122 58 W HN 0.074 nan 8.180 nan 0.000 0.607 59 R N 1.012 121.514 120.500 0.004 0.000 2.061 59 R HA -0.142 4.198 4.340 0.000 0.000 0.230 59 R C 1.594 177.920 176.300 0.043 0.000 1.140 59 R CA 2.073 58.113 56.100 -0.099 0.000 0.940 59 R CB -0.475 29.602 30.300 -0.371 0.000 0.839 59 R HN -0.092 nan 8.270 nan 0.000 0.429 60 D N 0.240 120.695 120.400 0.091 0.000 2.158 60 D HA -0.146 4.494 4.640 0.000 0.000 0.197 60 D C 1.932 178.338 176.300 0.176 0.000 0.995 60 D CA 1.097 55.194 54.000 0.162 0.000 0.846 60 D CB -0.202 40.731 40.800 0.221 0.000 0.941 60 D HN 0.116 nan 8.370 nan 0.000 0.456 61 V N 0.824 120.886 119.914 0.246 0.000 2.427 61 V HA -0.184 3.936 4.120 0.000 0.000 0.248 61 V C 2.390 178.528 176.094 0.073 0.000 1.051 61 V CA 1.001 63.465 62.300 0.274 0.000 1.048 61 V CB -0.276 31.832 31.823 0.475 0.000 0.666 61 V HN 0.195 nan 8.190 nan 0.000 0.456 62 I N -0.641 119.942 120.570 0.021 0.000 2.353 62 I HA -0.187 3.983 4.170 0.000 0.000 0.248 62 I C 2.679 178.529 176.117 -0.445 0.000 1.119 62 I CA 1.321 62.508 61.300 -0.189 0.000 1.417 62 I CB -0.365 37.559 38.000 -0.127 0.000 1.078 62 I HN 0.189 nan 8.210 nan 0.000 0.421 63 R N 0.749 121.128 120.500 -0.201 0.000 2.066 63 R HA -0.154 4.186 4.340 0.000 0.000 0.232 63 R C 2.160 178.428 176.300 -0.054 0.000 1.131 63 R CA 1.428 57.494 56.100 -0.056 0.000 0.955 63 R CB -0.270 30.133 30.300 0.173 0.000 0.851 63 R HN 0.395 nan 8.270 nan 0.000 0.432 64 E N 0.102 120.298 120.200 -0.007 0.000 2.153 64 E HA -0.160 4.191 4.350 0.000 0.000 0.194 64 E C 2.029 178.511 176.600 -0.196 0.000 0.988 64 E CA 1.664 58.085 56.400 0.035 0.000 0.811 64 E CB 0.113 29.935 29.700 0.203 0.000 0.746 64 E HN 0.366 nan 8.360 nan 0.000 0.466 65 S N -0.112 115.349 115.700 -0.399 0.000 2.324 65 S HA -0.041 4.429 4.470 0.000 0.000 0.210 65 S C 2.208 176.568 174.600 -0.401 0.000 1.027 65 S CA 0.976 58.831 58.200 -0.575 0.000 0.945 65 S CB -0.557 62.157 63.200 -0.810 0.000 0.908 65 S HN 0.073 nan 8.310 nan 0.000 0.496 66 T N 1.657 115.909 114.554 -0.503 0.000 2.812 66 T HA 0.174 4.524 4.350 0.000 0.000 0.264 66 T C 1.463 175.996 174.700 -0.277 0.000 1.042 66 T CA 1.204 63.004 62.100 -0.500 0.000 1.140 66 T CB -0.544 67.799 68.868 -0.875 0.000 0.870 66 T HN 0.447 nan 8.240 nan 0.000 0.445 67 F N 1.147 120.970 119.950 -0.211 0.000 2.220 67 F HA 0.132 4.659 4.527 0.000 0.000 0.290 67 F C 2.777 178.475 175.800 -0.170 0.000 1.080 67 F CA 0.129 58.027 58.000 -0.171 0.000 1.318 67 F CB -0.136 38.781 39.000 -0.138 0.000 1.063 67 F HN 0.021 nan 8.300 nan 0.000 0.498 68 Q N 0.190 119.963 119.800 -0.046 0.000 2.424 68 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 68 Q C 1.417 177.187 176.000 -0.384 0.000 0.933 68 Q CA 0.520 56.181 55.803 -0.237 0.000 0.929 68 Q CB 0.516 29.063 28.738 -0.319 0.000 1.037 68 Q HN 0.544 nan 8.270 nan 0.000 0.511 69 G N 1.176 109.827 108.800 -0.247 0.000 2.179 69 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 69 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 69 G C 0.331 175.166 174.900 -0.109 0.000 1.010 69 G CA 0.468 45.472 45.100 -0.160 0.000 0.736 69 G HN 0.430 nan 8.290 nan 0.000 0.513 70 H N -0.304 118.713 119.070 -0.089 0.000 2.559 70 H HA 0.048 4.604 4.556 0.000 0.000 0.273 70 H C 1.019 176.417 175.328 0.116 0.000 1.000 70 H CA 0.631 56.609 56.048 -0.118 0.000 1.195 70 H CB 0.158 29.595 29.762 -0.542 0.000 1.368 70 H HN 0.723 nan 8.280 nan 0.000 0.592 71 H N 1.845 120.971 119.070 0.094 0.000 2.820 71 H HA 0.087 4.643 4.556 0.000 0.000 0.248 71 H C 0.521 175.934 175.328 0.142 0.000 1.714 71 H CA -0.409 55.734 56.048 0.159 0.000 1.334 71 H CB 0.210 30.130 29.762 0.264 0.000 1.693 71 H HN 0.212 nan 8.280 nan 0.000 0.548 72 T N -0.594 114.046 114.554 0.143 0.000 2.813 72 T HA 0.022 4.372 4.350 0.000 0.000 0.297 72 T C -1.535 173.141 174.700 -0.040 0.000 1.036 72 T CA -1.737 60.387 62.100 0.040 0.000 1.044 72 T CB 1.243 70.104 68.868 -0.012 0.000 0.993 72 T HN 0.145 nan 8.240 nan 0.000 0.535 73 P HA -0.055 nan 4.420 nan 0.000 0.220 73 P C 1.409 178.638 177.300 -0.119 0.000 1.144 73 P CA 1.317 64.342 63.100 -0.125 0.000 0.800 73 P CB -0.233 31.411 31.700 -0.094 0.000 0.772 74 A N -1.093 121.667 122.820 -0.099 0.000 1.930 74 A HA -0.076 4.244 4.320 0.000 0.000 0.215 74 A C 2.246 179.844 177.584 0.025 0.000 1.176 74 A CA 1.242 53.244 52.037 -0.059 0.000 0.632 74 A CB -1.351 17.509 19.000 -0.232 0.000 0.819 74 A HN 0.026 nan 8.150 nan 0.000 0.445 75 V N -0.056 119.849 119.914 -0.015 0.000 2.453 75 V HA -0.241 3.879 4.120 0.000 0.000 0.247 75 V C 2.641 178.621 176.094 -0.190 0.000 1.048 75 V CA 2.130 64.424 62.300 -0.010 0.000 1.049 75 V CB -0.559 31.262 31.823 -0.005 0.000 0.672 75 V HN 0.769 nan 8.190 nan 0.000 0.457 76 Q N -0.302 119.349 119.800 -0.249 0.000 2.123 76 Q HA -0.195 4.145 4.340 0.000 0.000 0.199 76 Q C 2.407 178.136 176.000 -0.451 0.000 0.966 76 Q CA 1.232 56.792 55.803 -0.405 0.000 0.845 76 Q CB -0.032 28.477 28.738 -0.382 0.000 0.907 76 Q HN 0.351 nan 8.270 nan 0.000 0.439 77 K N -0.009 120.214 120.400 -0.295 0.000 2.032 77 K HA -0.118 4.202 4.320 0.000 0.000 0.209 77 K C 1.957 178.337 176.600 -0.367 0.000 1.048 77 K CA 1.537 57.627 56.287 -0.328 0.000 0.927 77 K CB -0.731 31.655 32.500 -0.190 0.000 0.712 77 K HN 0.396 nan 8.250 nan 0.000 0.441 78 G N 1.115 109.833 108.800 -0.136 0.000 2.422 78 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 78 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 78 G C 1.731 176.628 174.900 -0.006 0.000 1.146 78 G CA 0.633 45.750 45.100 0.028 0.000 0.769 78 G HN 0.247 nan 8.290 nan 0.000 0.547 79 L N -0.316 120.799 121.223 -0.180 0.000 2.093 79 L HA 0.002 4.342 4.340 0.000 0.000 0.208 79 L C 3.141 179.943 176.870 -0.112 0.000 1.085 79 L CA 0.801 55.537 54.840 -0.173 0.000 0.755 79 L CB -0.258 41.557 42.059 -0.407 0.000 0.904 79 L HN 0.132 nan 8.230 nan 0.000 0.435 80 R N -1.228 119.076 120.500 -0.325 0.000 2.083 80 R HA -0.194 4.146 4.340 0.000 0.000 0.237 80 R C 2.332 178.828 176.300 0.326 0.000 1.137 80 R CA 1.595 57.792 56.100 0.161 0.000 0.951 80 R CB -0.523 29.786 30.300 0.014 0.000 0.851 80 R HN 0.212 nan 8.270 nan 0.000 0.434 81 Y N 0.304 120.699 120.300 0.158 0.000 2.097 81 Y HA -0.128 4.422 4.550 0.000 0.000 0.282 81 Y C 2.699 178.696 175.900 0.161 0.000 1.152 81 Y CA 1.265 59.438 58.100 0.122 0.000 1.136 81 Y CB -1.273 37.226 38.460 0.064 0.000 0.975 81 Y HN 0.168 nan 8.280 nan 0.000 0.498 82 G N -0.697 108.306 108.800 0.339 0.000 2.469 82 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 82 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 82 G C 1.730 176.832 174.900 0.337 0.000 1.136 82 G CA 1.408 46.676 45.100 0.281 0.000 0.759 82 G HN 0.293 nan 8.290 nan 0.000 0.562 83 M N 0.422 120.285 119.600 0.438 0.000 2.077 83 M HA 0.169 4.649 4.480 0.000 0.000 0.261 83 M C 2.404 178.974 176.300 0.449 0.000 1.070 83 M CA 1.038 56.647 55.300 0.515 0.000 1.125 83 M CB -0.582 32.455 32.600 0.728 0.000 1.339 83 M HN 0.223 nan 8.290 nan 0.000 0.409 84 I N -0.309 120.481 120.570 0.367 0.000 2.118 84 I HA -0.373 3.797 4.170 0.000 0.000 0.241 84 I C 2.197 178.391 176.117 0.127 0.000 1.070 84 I CA 1.465 62.854 61.300 0.149 0.000 1.327 84 I CB -0.666 37.372 38.000 0.064 0.000 1.034 84 I HN 0.290 nan 8.210 nan 0.000 0.405 85 L N -0.690 120.635 121.223 0.170 0.000 2.042 85 L HA -0.259 4.081 4.340 0.000 0.000 0.210 85 L C 2.563 179.518 176.870 0.141 0.000 1.076 85 L CA 1.422 56.337 54.840 0.126 0.000 0.749 85 L CB -0.740 41.401 42.059 0.136 0.000 0.893 85 L HN 0.236 nan 8.230 nan 0.000 0.432 86 F N 1.091 121.090 119.950 0.082 0.000 2.051 86 F HA -0.228 4.299 4.527 0.000 0.000 0.296 86 F C 2.377 178.184 175.800 0.011 0.000 1.122 86 F CA 1.466 59.508 58.000 0.070 0.000 1.201 86 F CB -0.362 38.706 39.000 0.113 0.000 0.978 86 F HN -0.138 nan 8.300 nan 0.000 0.472 87 I N 0.279 120.812 120.570 -0.062 0.000 2.185 87 I HA -0.388 3.782 4.170 0.000 0.000 0.246 87 I C 2.518 178.360 176.117 -0.457 0.000 1.088 87 I CA 1.781 62.822 61.300 -0.432 0.000 1.347 87 I CB -0.655 37.188 38.000 -0.262 0.000 1.041 87 I HN 0.236 nan 8.210 nan 0.000 0.415 88 I N 0.712 121.155 120.570 -0.212 0.000 2.127 88 I HA -0.358 3.812 4.170 0.000 0.000 0.241 88 I C 2.827 178.867 176.117 -0.128 0.000 1.075 88 I CA 2.090 63.307 61.300 -0.138 0.000 1.334 88 I CB -0.417 37.544 38.000 -0.065 0.000 1.040 88 I HN 0.368 nan 8.210 nan 0.000 0.405 89 S N 0.176 115.790 115.700 -0.143 0.000 2.419 89 S HA -0.184 4.286 4.470 0.000 0.000 0.233 89 S C 1.789 176.332 174.600 -0.094 0.000 1.016 89 S CA 1.007 59.143 58.200 -0.107 0.000 0.974 89 S CB -0.373 62.765 63.200 -0.102 0.000 0.786 89 S HN 0.410 nan 8.310 nan 0.000 0.492 90 E N 1.125 121.188 120.200 -0.228 0.000 2.106 90 E HA -0.029 4.321 4.350 0.000 0.000 0.192 90 E C 2.324 179.148 176.600 0.373 0.000 0.984 90 E CA 1.117 57.523 56.400 0.011 0.000 0.806 90 E CB -0.495 29.042 29.700 -0.271 0.000 0.750 90 E HN 0.531 nan 8.360 nan 0.000 0.458 91 V N 1.702 121.715 119.914 0.165 0.000 2.427 91 V HA -0.196 3.924 4.120 0.000 0.000 0.248 91 V C 2.438 178.646 176.094 0.191 0.000 1.051 91 V CA 1.023 63.470 62.300 0.245 0.000 1.048 91 V CB -0.381 31.482 31.823 0.066 0.000 0.666 91 V HN 0.244 nan 8.190 nan 0.000 0.456 92 L N -1.129 120.165 121.223 0.119 0.000 2.201 92 L HA -0.122 4.218 4.340 0.000 0.000 0.212 92 L C 2.325 179.270 176.870 0.125 0.000 1.105 92 L CA 1.944 56.839 54.840 0.091 0.000 0.775 92 L CB -0.924 41.167 42.059 0.053 0.000 0.913 92 L HN 0.394 nan 8.230 nan 0.000 0.440 93 F N 0.659 120.594 119.950 -0.026 0.000 2.060 93 F HA -0.209 4.318 4.527 0.000 0.000 0.295 93 F C 2.361 178.000 175.800 -0.268 0.000 1.120 93 F CA 1.349 59.241 58.000 -0.180 0.000 1.205 93 F CB -0.776 38.142 39.000 -0.137 0.000 0.986 93 F HN -0.084 nan 8.300 nan 0.000 0.470 94 F N 0.646 120.578 119.950 -0.029 0.000 2.202 94 F HA -0.208 4.319 4.527 0.000 0.000 0.301 94 F C 2.524 178.448 175.800 0.207 0.000 1.082 94 F CA 1.893 59.949 58.000 0.094 0.000 1.313 94 F CB -1.303 37.847 39.000 0.250 0.000 1.024 94 F HN -0.068 nan 8.300 nan 0.000 0.495 95 T N -0.685 114.007 114.554 0.230 0.000 2.720 95 T HA -0.175 4.175 4.350 0.000 0.000 0.268 95 T C 2.380 177.204 174.700 0.207 0.000 1.037 95 T CA 1.427 63.646 62.100 0.197 0.000 1.144 95 T CB -1.012 67.906 68.868 0.083 0.000 0.864 95 T HN 0.459 nan 8.240 nan 0.000 0.444 96 G N 0.662 109.427 108.800 -0.058 0.000 2.440 96 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 96 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 96 G C 1.211 176.019 174.900 -0.154 0.000 1.154 96 G CA 0.553 45.550 45.100 -0.172 0.000 0.767 96 G HN 0.426 nan 8.290 nan 0.000 0.552 97 F N 0.128 120.054 119.950 -0.041 0.000 2.146 97 F HA 0.189 4.716 4.527 0.000 0.000 0.298 97 F C 2.367 178.214 175.800 0.079 0.000 1.096 97 F CA 0.155 58.111 58.000 -0.074 0.000 1.275 97 F CB -0.983 37.855 39.000 -0.270 0.000 1.008 97 F HN 0.079 nan 8.300 nan 0.000 0.480 98 F N -1.518 118.610 119.950 0.296 0.000 2.216 98 F HA -0.240 4.287 4.527 0.000 0.000 0.300 98 F C 2.319 178.411 175.800 0.487 0.000 1.085 98 F CA 1.086 59.298 58.000 0.353 0.000 1.326 98 F CB -0.613 38.572 39.000 0.307 0.000 1.027 98 F HN 0.053 nan 8.300 nan 0.000 0.497 99 W N 1.231 122.744 121.300 0.354 0.000 2.353 99 W HA -0.205 4.455 4.660 0.000 0.000 0.319 99 W C 2.497 179.158 176.519 0.236 0.000 1.207 99 W CA 2.018 59.511 57.345 0.245 0.000 1.291 99 W CB -1.146 28.378 29.460 0.107 0.000 1.159 99 W HN -0.008 nan 8.180 nan 0.000 0.478 100 A N 0.153 123.216 122.820 0.406 0.000 1.917 100 A HA -0.276 4.044 4.320 0.000 0.000 0.219 100 A C 2.039 179.768 177.584 0.243 0.000 1.182 100 A CA 2.004 54.174 52.037 0.221 0.000 0.633 100 A CB -1.592 17.488 19.000 0.133 0.000 0.819 100 A HN 0.398 nan 8.150 nan 0.000 0.448 101 F N -0.799 119.198 119.950 0.078 0.000 2.051 101 F HA -0.180 4.347 4.527 0.000 0.000 0.296 101 F C 2.160 177.872 175.800 -0.146 0.000 1.122 101 F CA 1.798 59.730 58.000 -0.113 0.000 1.201 101 F CB -0.772 38.052 39.000 -0.294 0.000 0.978 101 F HN 0.298 nan 8.300 nan 0.000 0.472 102 Y N -0.471 119.815 120.300 -0.023 0.000 2.165 102 Y HA -0.299 4.251 4.550 0.000 0.000 0.286 102 Y C 2.734 178.536 175.900 -0.163 0.000 1.155 102 Y CA 1.948 59.921 58.100 -0.211 0.000 1.164 102 Y CB -0.926 37.536 38.460 0.002 0.000 0.978 102 Y HN 0.337 nan 8.280 nan 0.000 0.513 103 H N -0.711 118.432 119.070 0.121 0.000 2.289 103 H HA -0.191 4.365 4.556 0.000 0.000 0.296 103 H C 2.321 177.621 175.328 -0.047 0.000 1.091 103 H CA 2.230 58.339 56.048 0.101 0.000 1.274 103 H CB -0.130 29.744 29.762 0.186 0.000 1.364 103 H HN 0.130 nan 8.280 nan 0.000 0.490 104 S N -0.573 115.180 115.700 0.090 0.000 2.355 104 S HA -0.175 4.295 4.470 0.000 0.000 0.222 104 S C 2.376 176.734 174.600 -0.402 0.000 1.031 104 S CA 1.133 59.312 58.200 -0.034 0.000 0.993 104 S CB -0.332 62.867 63.200 -0.002 0.000 0.859 104 S HN 0.718 nan 8.310 nan 0.000 0.453 105 S N 1.683 116.792 115.700 -0.986 0.000 2.423 105 S HA 0.102 4.572 4.470 0.000 0.000 0.231 105 S C 1.695 175.908 174.600 -0.644 0.000 1.014 105 S CA 0.645 57.901 58.200 -1.574 0.000 0.965 105 S CB -0.525 61.344 63.200 -2.219 0.000 0.785 105 S HN 0.405 nan 8.310 nan 0.000 0.495 106 L N 0.485 121.528 121.223 -0.300 0.000 2.307 106 L HA 0.334 4.674 4.340 0.000 0.000 0.211 106 L C 1.426 178.246 176.870 -0.084 0.000 1.099 106 L CA 0.668 55.456 54.840 -0.087 0.000 0.816 106 L CB -0.208 41.835 42.059 -0.028 0.000 0.952 106 L HN 0.432 nan 8.230 nan 0.000 0.455 107 A N 0.302 123.056 122.820 -0.111 0.000 3.204 107 A HA 0.498 4.818 4.320 0.000 0.000 0.327 107 A C -2.452 175.131 177.584 -0.002 0.000 0.998 107 A CA -1.086 50.913 52.037 -0.063 0.000 0.891 107 A CB -0.358 18.575 19.000 -0.111 0.000 1.061 107 A HN -0.091 nan 8.150 nan 0.000 0.478 108 P HA 0.154 nan 4.420 nan 0.000 0.266 108 P C 0.840 178.193 177.300 0.088 0.000 1.215 108 P CA 0.534 63.719 63.100 0.142 0.000 0.763 108 P CB 0.738 32.556 31.700 0.195 0.000 0.806 109 T N 1.902 116.512 114.554 0.093 0.000 2.726 109 T HA 0.157 4.507 4.350 0.000 0.000 0.294 109 T C -1.733 172.992 174.700 0.041 0.000 1.013 109 T CA -1.439 60.697 62.100 0.060 0.000 0.996 109 T CB -0.111 68.795 68.868 0.063 0.000 1.016 109 T HN 0.120 nan 8.240 nan 0.000 0.529 110 P HA -0.021 nan 4.420 nan 0.000 0.218 110 P C 1.270 178.573 177.300 0.005 0.000 1.149 110 P CA 0.881 63.988 63.100 0.012 0.000 0.817 110 P CB -0.027 31.679 31.700 0.009 0.000 0.785 111 E N -0.793 119.413 120.200 0.010 0.000 2.267 111 E HA -0.135 4.215 4.350 0.000 0.000 0.197 111 E C 1.470 178.062 176.600 -0.014 0.000 0.998 111 E CA 0.917 57.317 56.400 0.001 0.000 0.830 111 E CB -0.705 29.000 29.700 0.009 0.000 0.751 111 E HN 0.302 nan 8.360 nan 0.000 0.491 112 L N -2.012 119.206 121.223 -0.009 0.000 2.585 112 L HA 0.311 4.651 4.340 0.000 0.000 0.226 112 L C 1.290 178.125 176.870 -0.059 0.000 1.113 112 L CA 0.313 55.126 54.840 -0.045 0.000 0.876 112 L CB 0.195 42.242 42.059 -0.021 0.000 1.072 112 L HN 0.278 nan 8.230 nan 0.000 0.468 113 G N -0.193 108.588 108.800 -0.031 0.000 2.148 113 G HA2 -0.158 3.802 3.960 0.000 0.000 0.203 113 G HA3 -0.158 3.802 3.960 0.000 0.000 0.203 113 G C 0.820 175.710 174.900 -0.016 0.000 0.993 113 G CA -0.094 44.986 45.100 -0.033 0.000 0.661 113 G HN 0.598 nan 8.290 nan 0.000 0.518 114 G N -1.224 107.579 108.800 0.005 0.000 2.323 114 G HA2 0.079 4.039 3.960 0.000 0.000 0.292 114 G HA3 0.079 4.039 3.960 0.000 0.000 0.292 114 G C 0.961 175.877 174.900 0.027 0.000 1.040 114 G CA 1.270 46.383 45.100 0.022 0.000 0.942 114 G HN 2.444 nan 8.290 nan 0.000 0.506 115 C N -3.126 116.196 119.300 0.037 0.000 3.288 115 C HA 0.901 5.361 4.460 0.000 0.000 0.318 115 C C -0.577 174.476 174.990 0.106 0.000 1.356 115 C CA -1.760 57.282 59.018 0.041 0.000 1.359 115 C CB 1.968 29.694 27.740 -0.024 0.000 1.688 115 C HN 0.915 nan 8.230 nan 0.000 0.467 116 W N 2.794 124.018 121.300 -0.126 0.000 3.042 116 W HA 0.554 5.214 4.660 0.000 0.000 0.337 116 W C -2.596 173.817 176.519 -0.176 0.000 1.086 116 W CA -1.373 55.883 57.345 -0.149 0.000 1.236 116 W CB 1.961 31.310 29.460 -0.185 0.000 1.381 116 W HN 0.869 nan 8.180 nan 0.000 0.472 117 P HA 0.230 nan 4.420 nan 0.000 0.272 117 P C -2.556 174.333 177.300 -0.685 0.000 1.230 117 P CA -0.878 61.634 63.100 -0.981 0.000 0.788 117 P CB 0.280 31.496 31.700 -0.807 0.000 0.949 118 P HA -0.009 nan 4.420 nan 0.000 0.269 118 P C -0.074 176.978 177.300 -0.412 0.000 1.211 118 P CA 0.485 63.300 63.100 -0.475 0.000 0.781 118 P CB -0.082 31.328 31.700 -0.482 0.000 0.877 119 T N 2.154 116.547 114.554 -0.268 0.000 2.829 119 T HA 0.333 4.683 4.350 0.000 0.000 0.293 119 T C 1.293 175.836 174.700 -0.261 0.000 0.970 119 T CA 1.475 63.439 62.100 -0.227 0.000 1.168 119 T CB -0.637 68.149 68.868 -0.136 0.000 0.911 119 T HN 0.812 nan 8.240 nan 0.000 0.535 120 G N 3.309 111.916 108.800 -0.321 0.000 2.159 120 G HA2 -0.170 3.790 3.960 0.000 0.000 0.227 120 G HA3 -0.170 3.790 3.960 0.000 0.000 0.227 120 G C -0.005 174.602 174.900 -0.488 0.000 0.986 120 G CA -0.666 44.258 45.100 -0.294 0.000 0.651 120 G HN 0.620 nan 8.290 nan 0.000 0.523 121 I N 2.126 122.240 120.570 -0.759 0.000 2.378 121 I HA 0.394 4.564 4.170 0.000 0.000 0.291 121 I C -0.336 175.186 176.117 -0.992 0.000 0.992 121 I CA -0.774 60.026 61.300 -0.833 0.000 1.154 121 I CB 1.272 38.621 38.000 -1.084 0.000 1.315 121 I HN 0.107 nan 8.210 nan 0.000 0.448 122 H N 6.119 125.020 119.070 -0.281 0.000 2.725 122 H HA 0.343 4.899 4.556 0.000 0.000 0.283 122 H C -2.276 173.002 175.328 -0.084 0.000 1.110 122 H CA -1.735 54.214 56.048 -0.165 0.000 1.289 122 H CB 0.922 30.634 29.762 -0.083 0.000 1.400 122 H HN 0.249 nan 8.280 nan 0.000 0.493 123 P HA -0.037 nan 4.420 nan 0.000 0.267 123 P C 0.373 177.775 177.300 0.170 0.000 1.201 123 P CA -0.155 62.938 63.100 -0.011 0.000 0.775 123 P CB 0.986 32.673 31.700 -0.022 0.000 0.854 124 L N 1.906 123.288 121.223 0.265 0.000 2.439 124 L HA 0.163 4.503 4.340 0.000 0.000 0.269 124 L C 1.085 178.095 176.870 0.234 0.000 1.179 124 L CA -0.411 54.587 54.840 0.263 0.000 0.828 124 L CB -0.070 42.204 42.059 0.359 0.000 1.106 124 L HN 0.391 nan 8.230 nan 0.000 0.467 125 N N 4.127 122.939 118.700 0.186 0.000 2.452 125 N HA 0.079 4.819 4.740 0.000 0.000 0.266 125 N C -1.620 174.007 175.510 0.194 0.000 1.175 125 N CA -1.741 51.404 53.050 0.158 0.000 0.945 125 N CB 0.952 39.507 38.487 0.113 0.000 1.063 125 N HN 0.297 nan 8.380 nan 0.000 0.472 126 P HA -0.091 nan 4.420 nan 0.000 0.226 126 P C 0.864 178.249 177.300 0.143 0.000 1.153 126 P CA 0.498 63.706 63.100 0.180 0.000 0.777 126 P CB 0.408 32.119 31.700 0.019 0.000 0.794 127 L N -0.383 120.889 121.223 0.081 0.000 2.599 127 L HA 0.144 4.484 4.340 0.000 0.000 0.230 127 L C 1.676 178.586 176.870 0.067 0.000 1.141 127 L CA 0.917 55.788 54.840 0.052 0.000 0.877 127 L CB -1.261 40.815 42.059 0.027 0.000 1.009 127 L HN 0.075 nan 8.230 nan 0.000 0.447 128 E N -1.018 119.241 120.200 0.098 0.000 3.651 128 E HA 0.086 4.436 4.350 0.000 0.000 0.355 128 E C 1.702 178.350 176.600 0.080 0.000 0.603 128 E CA -0.061 56.390 56.400 0.085 0.000 1.746 128 E CB 0.229 29.984 29.700 0.092 0.000 2.323 128 E HN -0.105 nan 8.360 nan 0.000 0.497 129 V N 1.900 121.869 119.914 0.092 0.000 2.407 129 V HA -0.143 3.977 4.120 0.000 0.000 0.248 129 V C -1.174 174.949 176.094 0.049 0.000 1.055 129 V CA 1.759 64.090 62.300 0.053 0.000 1.049 129 V CB -1.439 30.417 31.823 0.054 0.000 0.662 129 V HN 0.300 nan 8.190 nan 0.000 0.455 130 P HA -0.113 nan 4.420 nan 0.000 0.220 130 P C 1.841 179.243 177.300 0.170 0.000 1.148 130 P CA 0.957 64.156 63.100 0.164 0.000 0.803 130 P CB 0.023 31.830 31.700 0.178 0.000 0.782 131 L N -1.089 120.200 121.223 0.111 0.000 2.131 131 L HA -0.031 4.309 4.340 0.000 0.000 0.206 131 L C 1.996 178.822 176.870 -0.073 0.000 1.087 131 L CA 1.463 56.280 54.840 -0.038 0.000 0.767 131 L CB -1.398 40.663 42.059 0.003 0.000 0.917 131 L HN -0.130 nan 8.230 nan 0.000 0.441 132 L N 0.072 121.268 121.223 -0.045 0.000 1.976 132 L HA -0.196 4.144 4.340 0.000 0.000 0.209 132 L C 2.239 179.024 176.870 -0.141 0.000 1.071 132 L CA 1.790 56.581 54.840 -0.081 0.000 0.746 132 L CB -1.191 40.816 42.059 -0.087 0.000 0.890 132 L HN 0.309 nan 8.230 nan 0.000 0.432 133 N N -0.700 117.889 118.700 -0.186 0.000 2.132 133 N HA -0.202 4.538 4.740 0.000 0.000 0.191 133 N C 1.729 177.132 175.510 -0.178 0.000 1.015 133 N CA 1.965 54.851 53.050 -0.272 0.000 0.864 133 N CB -0.586 37.608 38.487 -0.488 0.000 1.006 133 N HN 0.488 nan 8.380 nan 0.000 0.430 134 T N -0.061 114.491 114.554 -0.004 0.000 2.770 134 T HA -0.093 4.257 4.350 0.000 0.000 0.263 134 T C 2.101 176.779 174.700 -0.037 0.000 1.039 134 T CA 1.571 63.730 62.100 0.098 0.000 1.142 134 T CB -0.351 68.434 68.868 -0.137 0.000 0.868 134 T HN 0.490 nan 8.240 nan 0.000 0.435 135 S N 1.075 116.733 115.700 -0.069 0.000 2.442 135 S HA -0.064 4.406 4.470 0.000 0.000 0.236 135 S C 2.101 176.692 174.600 -0.014 0.000 1.007 135 S CA 0.766 58.944 58.200 -0.038 0.000 0.965 135 S CB -0.725 62.457 63.200 -0.029 0.000 0.773 135 S HN 0.266 nan 8.310 nan 0.000 0.504 136 V N 1.800 121.687 119.914 -0.044 0.000 2.283 136 V HA -0.036 4.084 4.120 0.000 0.000 0.243 136 V C 2.600 178.691 176.094 -0.006 0.000 1.039 136 V CA 1.719 64.008 62.300 -0.018 0.000 1.016 136 V CB -0.693 31.061 31.823 -0.115 0.000 0.650 136 V HN 0.477 nan 8.190 nan 0.000 0.449 137 L N -0.743 120.424 121.223 -0.094 0.000 2.093 137 L HA -0.164 4.176 4.340 0.000 0.000 0.208 137 L C 2.391 179.244 176.870 -0.029 0.000 1.085 137 L CA 1.427 56.177 54.840 -0.150 0.000 0.755 137 L CB -0.431 41.407 42.059 -0.369 0.000 0.904 137 L HN 0.324 nan 8.230 nan 0.000 0.435 138 L N -0.531 120.694 121.223 0.003 0.000 2.056 138 L HA -0.176 4.164 4.340 0.000 0.000 0.207 138 L C 2.841 179.757 176.870 0.075 0.000 1.078 138 L CA 1.134 56.000 54.840 0.043 0.000 0.749 138 L CB -0.678 41.398 42.059 0.028 0.000 0.901 138 L HN 0.230 nan 8.230 nan 0.000 0.433 139 A N -0.006 122.857 122.820 0.070 0.000 1.969 139 A HA -0.201 4.119 4.320 0.000 0.000 0.218 139 A C 2.517 180.182 177.584 0.134 0.000 1.169 139 A CA 1.794 53.887 52.037 0.093 0.000 0.635 139 A CB -0.591 18.459 19.000 0.083 0.000 0.810 139 A HN 0.516 nan 8.150 nan 0.000 0.445 140 S N -0.411 115.386 115.700 0.161 0.000 2.423 140 S HA 0.047 4.517 4.470 0.000 0.000 0.231 140 S C 1.959 176.723 174.600 0.274 0.000 1.014 140 S CA 1.316 59.655 58.200 0.232 0.000 0.965 140 S CB -0.838 62.595 63.200 0.387 0.000 0.785 140 S HN 0.606 nan 8.310 nan 0.000 0.495 141 G N 1.352 110.301 108.800 0.247 0.000 2.402 141 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 141 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 141 G C 1.414 176.473 174.900 0.264 0.000 1.162 141 G CA 0.969 46.228 45.100 0.266 0.000 0.777 141 G HN 0.486 nan 8.290 nan 0.000 0.539 142 V N 1.906 121.943 119.914 0.205 0.000 2.270 142 V HA -0.188 3.932 4.120 0.000 0.000 0.245 142 V C 3.255 179.496 176.094 0.245 0.000 1.043 142 V CA 2.328 64.744 62.300 0.192 0.000 1.014 142 V CB -0.684 31.217 31.823 0.130 0.000 0.645 142 V HN 0.600 nan 8.190 nan 0.000 0.447 143 S N -0.063 115.784 115.700 0.245 0.000 2.399 143 S HA -0.165 4.305 4.470 0.000 0.000 0.231 143 S C 2.033 176.781 174.600 0.247 0.000 1.022 143 S CA 1.716 60.111 58.200 0.325 0.000 0.983 143 S CB -0.653 62.707 63.200 0.267 0.000 0.803 143 S HN 0.548 nan 8.310 nan 0.000 0.480 144 I N 1.350 122.022 120.570 0.171 0.000 2.617 144 I HA -0.112 4.058 4.170 0.000 0.000 0.256 144 I C 1.970 178.244 176.117 0.262 0.000 1.167 144 I CA 1.186 62.557 61.300 0.119 0.000 1.469 144 I CB -0.325 37.652 38.000 -0.038 0.000 1.098 144 I HN 0.333 nan 8.210 nan 0.000 0.436 145 T N -0.017 114.730 114.554 0.323 0.000 2.857 145 T HA -0.217 4.133 4.350 0.000 0.000 0.266 145 T C 1.296 176.267 174.700 0.452 0.000 1.048 145 T CA 1.305 63.650 62.100 0.408 0.000 1.139 145 T CB -0.414 68.652 68.868 0.329 0.000 0.874 145 T HN 0.624 nan 8.240 nan 0.000 0.455 146 W N 2.678 124.074 121.300 0.161 0.000 2.374 146 W HA 0.060 4.720 4.660 0.000 0.000 0.288 146 W C 2.363 178.970 176.519 0.147 0.000 1.218 146 W CA 0.454 57.863 57.345 0.107 0.000 1.245 146 W CB -0.866 28.622 29.460 0.045 0.000 1.126 146 W HN 0.239 nan 8.180 nan 0.000 0.545 147 A N -0.277 122.527 122.820 -0.026 0.000 1.877 147 A HA -0.274 4.046 4.320 0.000 0.000 0.216 147 A C 2.234 179.786 177.584 -0.053 0.000 1.186 147 A CA 1.878 53.798 52.037 -0.195 0.000 0.620 147 A CB -1.617 17.361 19.000 -0.036 0.000 0.822 147 A HN 0.611 nan 8.150 nan 0.000 0.443 148 H N -1.179 118.004 119.070 0.188 0.000 2.352 148 H HA -0.173 4.383 4.556 0.000 0.000 0.299 148 H C 1.931 177.256 175.328 -0.005 0.000 1.097 148 H CA 1.933 58.069 56.048 0.147 0.000 1.311 148 H CB -0.223 29.779 29.762 0.401 0.000 1.377 148 H HN 0.689 nan 8.280 nan 0.000 0.504 149 H N -0.668 118.403 119.070 0.001 0.000 2.457 149 H HA -0.053 4.503 4.556 0.000 0.000 0.294 149 H C 2.470 177.763 175.328 -0.058 0.000 1.064 149 H CA 0.876 56.907 56.048 -0.029 0.000 1.330 149 H CB 0.396 30.235 29.762 0.128 0.000 1.395 149 H HN 0.292 nan 8.280 nan 0.000 0.541 150 S N 0.701 116.417 115.700 0.027 0.000 2.355 150 S HA -0.103 4.367 4.470 0.000 0.000 0.222 150 S C 2.199 176.701 174.600 -0.164 0.000 1.031 150 S CA 0.635 58.810 58.200 -0.040 0.000 0.993 150 S CB -0.230 62.872 63.200 -0.164 0.000 0.859 150 S HN 0.183 nan 8.310 nan 0.000 0.453 151 L N 1.812 122.838 121.223 -0.329 0.000 2.012 151 L HA -0.041 4.299 4.340 0.000 0.000 0.210 151 L C 2.111 178.799 176.870 -0.303 0.000 1.073 151 L CA 1.907 56.502 54.840 -0.408 0.000 0.748 151 L CB -0.615 40.994 42.059 -0.749 0.000 0.891 151 L HN 0.330 nan 8.230 nan 0.000 0.431 152 M N -0.985 118.403 119.600 -0.352 0.000 2.213 152 M HA -0.175 4.306 4.480 0.000 0.000 0.263 152 M C 1.543 177.783 176.300 -0.100 0.000 1.062 152 M CA 1.564 56.734 55.300 -0.216 0.000 1.105 152 M CB -0.356 32.050 32.600 -0.324 0.000 1.385 152 M HN 0.300 nan 8.290 nan 0.000 0.417 153 E N -0.075 120.079 120.200 -0.076 0.000 2.445 153 E HA 0.122 4.472 4.350 0.000 0.000 0.189 153 E C 0.985 177.578 176.600 -0.012 0.000 1.069 153 E CA 0.182 56.575 56.400 -0.012 0.000 0.871 153 E CB 0.037 29.760 29.700 0.038 0.000 0.991 153 E HN 0.658 nan 8.360 nan 0.000 0.481 154 G N 2.458 111.232 108.800 -0.043 0.000 2.168 154 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 154 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 154 G C -0.117 174.754 174.900 -0.049 0.000 0.997 154 G CA 0.365 45.443 45.100 -0.038 0.000 0.708 154 G HN 0.346 nan 8.290 nan 0.000 0.520 155 D N -0.031 120.336 120.400 -0.056 0.000 2.441 155 D HA 0.281 4.921 4.640 0.000 0.000 0.221 155 D C 1.527 177.743 176.300 -0.140 0.000 1.156 155 D CA -0.538 53.424 54.000 -0.063 0.000 0.896 155 D CB 0.352 41.175 40.800 0.038 0.000 1.028 155 D HN 0.383 nan 8.370 nan 0.000 0.509 156 R N 3.798 124.194 120.500 -0.174 0.000 2.073 156 R HA -0.138 4.202 4.340 0.000 0.000 0.234 156 R C 1.934 178.074 176.300 -0.266 0.000 1.134 156 R CA 1.124 57.073 56.100 -0.251 0.000 0.952 156 R CB 0.163 30.302 30.300 -0.267 0.000 0.850 156 R HN 0.296 nan 8.270 nan 0.000 0.433 157 K N -0.374 119.873 120.400 -0.255 0.000 1.991 157 K HA -0.212 4.108 4.320 0.000 0.000 0.212 157 K C 1.897 178.393 176.600 -0.173 0.000 1.049 157 K CA 2.145 58.282 56.287 -0.251 0.000 0.932 157 K CB -0.243 32.063 32.500 -0.323 0.000 0.717 157 K HN 0.463 nan 8.250 nan 0.000 0.441 158 H N -0.602 118.402 119.070 -0.110 0.000 2.456 158 H HA -0.100 4.456 4.556 0.000 0.000 0.296 158 H C 2.083 177.128 175.328 -0.472 0.000 1.079 158 H CA 1.053 57.005 56.048 -0.161 0.000 1.322 158 H CB 0.114 29.915 29.762 0.066 0.000 1.388 158 H HN 0.234 nan 8.280 nan 0.000 0.538 159 M N 0.739 120.174 119.600 -0.275 0.000 2.156 159 M HA -0.118 4.362 4.480 0.000 0.000 0.264 159 M C 1.913 178.018 176.300 -0.325 0.000 1.067 159 M CA 1.426 56.496 55.300 -0.383 0.000 1.131 159 M CB -0.358 32.024 32.600 -0.363 0.000 1.368 159 M HN 0.320 nan 8.290 nan 0.000 0.416 160 L N -0.182 120.879 121.223 -0.269 0.000 2.056 160 L HA -0.241 4.099 4.340 0.000 0.000 0.207 160 L C 2.633 179.533 176.870 0.049 0.000 1.078 160 L CA 1.395 56.124 54.840 -0.184 0.000 0.749 160 L CB -0.633 41.239 42.059 -0.311 0.000 0.901 160 L HN 0.428 nan 8.230 nan 0.000 0.433 161 Q N -0.135 119.633 119.800 -0.052 0.000 1.975 161 Q HA -0.271 4.069 4.340 0.000 0.000 0.205 161 Q C 2.296 178.275 176.000 -0.034 0.000 0.990 161 Q CA 2.228 58.046 55.803 0.025 0.000 0.845 161 Q CB -0.180 28.598 28.738 0.065 0.000 0.913 161 Q HN 0.510 nan 8.270 nan 0.000 0.420 162 A N 0.569 123.089 122.820 -0.500 0.000 1.883 162 A HA -0.205 4.115 4.320 0.000 0.000 0.217 162 A C 1.996 179.482 177.584 -0.162 0.000 1.186 162 A CA 1.566 53.254 52.037 -0.581 0.000 0.624 162 A CB -0.928 17.322 19.000 -1.250 0.000 0.822 162 A HN 0.516 nan 8.150 nan 0.000 0.444 163 L N -1.547 119.616 121.223 -0.100 0.000 2.131 163 L HA -0.071 4.269 4.340 0.000 0.000 0.210 163 L C 2.077 178.954 176.870 0.012 0.000 1.092 163 L CA 1.946 56.796 54.840 0.016 0.000 0.759 163 L CB -0.869 41.270 42.059 0.133 0.000 0.903 163 L HN 0.442 nan 8.230 nan 0.000 0.435 164 F N 0.015 119.940 119.950 -0.042 0.000 2.060 164 F HA -0.172 4.355 4.527 0.000 0.000 0.295 164 F C 2.266 177.972 175.800 -0.157 0.000 1.120 164 F CA 1.814 59.691 58.000 -0.204 0.000 1.205 164 F CB -0.397 38.532 39.000 -0.118 0.000 0.986 164 F HN 0.034 nan 8.300 nan 0.000 0.470 165 I N -0.062 120.460 120.570 -0.080 0.000 2.194 165 I HA -0.401 3.769 4.170 0.000 0.000 0.246 165 I C 2.267 178.278 176.117 -0.176 0.000 1.093 165 I CA 1.955 63.191 61.300 -0.107 0.000 1.355 165 I CB -0.877 37.199 38.000 0.126 0.000 1.046 165 I HN 0.224 nan 8.210 nan 0.000 0.413 166 T N 1.072 115.531 114.554 -0.158 0.000 2.652 166 T HA -0.162 4.188 4.350 0.000 0.000 0.267 166 T C 1.890 176.389 174.700 -0.335 0.000 1.039 166 T CA 1.559 63.533 62.100 -0.209 0.000 1.153 166 T CB -0.294 68.407 68.868 -0.280 0.000 0.863 166 T HN 0.263 nan 8.240 nan 0.000 0.428 167 I N 1.080 121.391 120.570 -0.431 0.000 2.226 167 I HA -0.197 3.973 4.170 0.000 0.000 0.245 167 I C 2.703 178.604 176.117 -0.360 0.000 1.100 167 I CA 1.159 62.192 61.300 -0.446 0.000 1.374 167 I CB -0.796 36.910 38.000 -0.489 0.000 1.057 167 I HN 0.271 nan 8.210 nan 0.000 0.413 168 T N 1.464 115.726 114.554 -0.486 0.000 2.684 168 T HA -0.172 4.178 4.350 0.000 0.000 0.267 168 T C 1.967 176.608 174.700 -0.100 0.000 1.036 168 T CA 1.385 63.255 62.100 -0.383 0.000 1.148 168 T CB -0.389 68.160 68.868 -0.532 0.000 0.863 168 T HN 0.246 nan 8.240 nan 0.000 0.436 169 L N 0.584 121.784 121.223 -0.038 0.000 2.083 169 L HA -0.031 4.309 4.340 0.000 0.000 0.209 169 L C 2.997 179.980 176.870 0.188 0.000 1.083 169 L CA 1.331 56.253 54.840 0.137 0.000 0.752 169 L CB -0.936 41.199 42.059 0.128 0.000 0.899 169 L HN 0.374 nan 8.230 nan 0.000 0.433 170 G N -0.588 108.301 108.800 0.149 0.000 2.418 170 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 170 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 170 G C 1.583 176.617 174.900 0.223 0.000 1.158 170 G CA 0.944 46.210 45.100 0.277 0.000 0.771 170 G HN 0.192 nan 8.290 nan 0.000 0.545 171 V N -0.032 119.953 119.914 0.118 0.000 2.307 171 V HA -0.180 3.940 4.120 0.000 0.000 0.245 171 V C 2.307 178.512 176.094 0.185 0.000 1.045 171 V CA 1.629 63.995 62.300 0.111 0.000 1.024 171 V CB -0.741 31.095 31.823 0.022 0.000 0.651 171 V HN 0.447 nan 8.190 nan 0.000 0.449 172 Y N 0.759 121.074 120.300 0.024 0.000 2.102 172 Y HA -0.337 4.213 4.550 0.000 0.000 0.280 172 Y C 2.333 178.252 175.900 0.032 0.000 1.178 172 Y CA 1.777 59.886 58.100 0.015 0.000 1.146 172 Y CB -0.970 37.493 38.460 0.006 0.000 0.968 172 Y HN 0.335 nan 8.280 nan 0.000 0.504 173 F N 0.424 120.298 119.950 -0.126 0.000 2.075 173 F HA -0.223 4.303 4.527 0.000 0.000 0.297 173 F C 2.266 177.954 175.800 -0.186 0.000 1.113 173 F CA 2.581 60.412 58.000 -0.281 0.000 1.218 173 F CB -0.729 38.109 39.000 -0.270 0.000 0.984 173 F HN -0.039 nan 8.300 nan 0.000 0.472 174 T N 1.977 116.659 114.554 0.214 0.000 2.720 174 T HA -0.210 4.140 4.350 0.000 0.000 0.268 174 T C 2.077 176.731 174.700 -0.076 0.000 1.037 174 T CA 1.857 64.008 62.100 0.085 0.000 1.144 174 T CB -0.541 68.417 68.868 0.150 0.000 0.864 174 T HN 0.269 nan 8.240 nan 0.000 0.444 175 L N 0.177 121.389 121.223 -0.018 0.000 2.027 175 L HA -0.034 4.306 4.340 0.000 0.000 0.206 175 L C 2.529 179.355 176.870 -0.074 0.000 1.074 175 L CA 1.160 55.995 54.840 -0.009 0.000 0.745 175 L CB -0.625 41.481 42.059 0.079 0.000 0.898 175 L HN 0.248 nan 8.230 nan 0.000 0.433 176 L N -0.588 120.545 121.223 -0.150 0.000 2.042 176 L HA -0.273 4.067 4.340 0.000 0.000 0.210 176 L C 2.673 179.400 176.870 -0.239 0.000 1.076 176 L CA 1.257 55.972 54.840 -0.207 0.000 0.749 176 L CB -0.447 41.383 42.059 -0.382 0.000 0.893 176 L HN 0.296 nan 8.230 nan 0.000 0.432 177 Q N -0.215 119.330 119.800 -0.426 0.000 2.119 177 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 177 Q C 2.203 178.034 176.000 -0.283 0.000 0.972 177 Q CA 1.686 57.242 55.803 -0.411 0.000 0.847 177 Q CB -0.155 28.187 28.738 -0.660 0.000 0.903 177 Q HN 0.463 nan 8.270 nan 0.000 0.433 178 A N -0.688 122.006 122.820 -0.210 0.000 1.902 178 A HA -0.174 4.146 4.320 0.000 0.000 0.217 178 A C 2.240 179.863 177.584 0.065 0.000 1.181 178 A CA 1.765 53.751 52.037 -0.085 0.000 0.623 178 A CB -1.042 17.929 19.000 -0.048 0.000 0.818 178 A HN 0.420 nan 8.150 nan 0.000 0.443 179 S N -0.833 114.895 115.700 0.046 0.000 2.356 179 S HA -0.173 4.297 4.470 0.000 0.000 0.223 179 S C 2.026 176.732 174.600 0.177 0.000 1.032 179 S CA 1.511 59.777 58.200 0.110 0.000 1.005 179 S CB -0.375 62.863 63.200 0.065 0.000 0.867 179 S HN 0.547 nan 8.310 nan 0.000 0.449 180 E N 0.076 120.373 120.200 0.161 0.000 2.085 180 E HA -0.132 4.218 4.350 0.000 0.000 0.194 180 E C 1.906 178.734 176.600 0.381 0.000 0.994 180 E CA 1.168 57.717 56.400 0.249 0.000 0.801 180 E CB -0.507 29.373 29.700 0.299 0.000 0.743 180 E HN 0.619 nan 8.360 nan 0.000 0.453 181 Y N -0.281 120.158 120.300 0.232 0.000 2.207 181 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 181 Y C 2.245 178.222 175.900 0.129 0.000 1.156 181 Y CA 0.922 59.177 58.100 0.260 0.000 1.182 181 Y CB -0.990 37.604 38.460 0.223 0.000 0.979 181 Y HN 0.225 nan 8.280 nan 0.000 0.521 182 Y N 0.647 121.043 120.300 0.160 0.000 2.206 182 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 182 Y C 2.153 178.054 175.900 0.002 0.000 1.123 182 Y CA 1.203 59.332 58.100 0.047 0.000 1.142 182 Y CB 0.079 38.564 38.460 0.042 0.000 1.006 182 Y HN -0.072 nan 8.280 nan 0.000 0.518 183 E N 1.094 121.296 120.200 0.003 0.000 2.333 183 E HA -0.056 4.294 4.350 0.000 0.000 0.198 183 E C 0.730 177.210 176.600 -0.200 0.000 1.007 183 E CA 0.681 57.016 56.400 -0.109 0.000 0.845 183 E CB -0.567 29.143 29.700 0.017 0.000 0.766 183 E HN 0.407 nan 8.360 nan 0.000 0.507 184 A N 3.413 126.097 122.820 -0.227 0.000 2.537 184 A HA 0.071 4.391 4.320 0.000 0.000 0.260 184 A C -1.106 176.147 177.584 -0.551 0.000 1.082 184 A CA -0.809 50.918 52.037 -0.516 0.000 0.765 184 A CB 0.104 18.781 19.000 -0.539 0.000 1.019 184 A HN -0.050 nan 8.150 nan 0.000 0.507 185 P HA -0.050 nan 4.420 nan 0.000 0.225 185 P C 0.038 177.236 177.300 -0.169 0.000 1.148 185 P CA 0.973 63.920 63.100 -0.255 0.000 0.779 185 P CB -0.217 31.430 31.700 -0.089 0.000 0.780 186 F N -0.388 119.528 119.950 -0.056 0.000 2.497 186 F HA 0.724 5.251 4.527 0.000 0.000 0.331 186 F C 0.625 176.510 175.800 0.143 0.000 1.060 186 F CA -1.086 56.899 58.000 -0.026 0.000 0.989 186 F CB 0.274 39.196 39.000 -0.130 0.000 1.245 186 F HN -0.288 nan 8.300 nan 0.000 0.486 187 T N -1.828 112.940 114.554 0.356 0.000 2.773 187 T HA 0.420 4.770 4.350 0.000 0.000 0.278 187 T C 0.520 175.481 174.700 0.435 0.000 1.011 187 T CA -0.637 61.613 62.100 0.251 0.000 1.014 187 T CB 1.473 70.349 68.868 0.014 0.000 1.293 187 T HN 0.856 nan 8.240 nan 0.000 0.554 188 I N 0.986 121.682 120.570 0.211 0.000 2.546 188 I HA -0.087 4.083 4.170 0.000 0.000 0.255 188 I C 2.318 178.535 176.117 0.166 0.000 1.163 188 I CA 1.421 62.901 61.300 0.300 0.000 1.457 188 I CB -0.036 38.035 38.000 0.119 0.000 1.092 188 I HN 0.825 nan 8.210 nan 0.000 0.434 189 S N -1.079 114.673 115.700 0.088 0.000 2.603 189 S HA -0.029 4.441 4.470 0.000 0.000 0.220 189 S C 0.739 175.371 174.600 0.054 0.000 0.967 189 S CA 0.080 58.308 58.200 0.046 0.000 0.920 189 S CB -0.413 62.790 63.200 0.005 0.000 0.773 189 S HN 0.302 nan 8.310 nan 0.000 0.529 190 D N 2.870 123.327 120.400 0.094 0.000 2.934 190 D HA 0.478 5.118 4.640 0.000 0.000 0.237 190 D C 1.242 177.568 176.300 0.043 0.000 1.158 190 D CA 0.945 54.981 54.000 0.060 0.000 0.971 190 D CB -0.230 40.621 40.800 0.084 0.000 1.123 190 D HN 0.579 nan 8.370 nan 0.000 0.467 191 G N -0.414 108.411 108.800 0.041 0.000 2.645 191 G HA2 -0.317 3.643 3.960 0.000 0.000 0.239 191 G HA3 -0.317 3.643 3.960 0.000 0.000 0.239 191 G C 1.003 175.960 174.900 0.095 0.000 1.331 191 G CA -0.235 44.892 45.100 0.045 0.000 0.890 191 G HN 0.341 nan 8.290 nan 0.000 0.572 192 V N 0.035 120.020 119.914 0.119 0.000 2.667 192 V HA 0.001 4.121 4.120 0.000 0.000 0.252 192 V C 2.192 178.441 176.094 0.258 0.000 1.065 192 V CA 2.844 65.256 62.300 0.187 0.000 1.083 192 V CB -0.794 31.161 31.823 0.221 0.000 0.692 192 V HN 0.726 nan 8.190 nan 0.000 0.468 193 Y N 1.018 121.341 120.300 0.039 0.000 2.163 193 Y HA -0.052 4.498 4.550 0.000 0.000 0.288 193 Y C 2.251 178.119 175.900 -0.053 0.000 1.136 193 Y CA 2.081 60.156 58.100 -0.042 0.000 1.147 193 Y CB -0.575 37.558 38.460 -0.545 0.000 0.987 193 Y HN 0.257 nan 8.280 nan 0.000 0.509 194 G N -0.925 108.023 108.800 0.248 0.000 2.402 194 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 194 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 194 G C 1.783 176.817 174.900 0.223 0.000 1.162 194 G CA 0.899 46.147 45.100 0.245 0.000 0.777 194 G HN 0.434 nan 8.290 nan 0.000 0.539 195 S N 0.521 116.332 115.700 0.184 0.000 2.365 195 S HA -0.215 4.255 4.470 0.000 0.000 0.225 195 S C 2.717 177.384 174.600 0.112 0.000 1.039 195 S CA 2.250 60.543 58.200 0.154 0.000 1.033 195 S CB -0.636 62.639 63.200 0.126 0.000 0.887 195 S HN 0.738 nan 8.310 nan 0.000 0.447 196 T N -0.647 113.963 114.554 0.093 0.000 2.896 196 T HA 0.039 4.389 4.350 0.000 0.000 0.263 196 T C 1.569 176.206 174.700 -0.105 0.000 1.050 196 T CA 0.704 62.822 62.100 0.030 0.000 1.140 196 T CB -0.609 68.346 68.868 0.144 0.000 0.877 196 T HN 0.338 nan 8.240 nan 0.000 0.457 197 F N 1.018 120.771 119.950 -0.328 0.000 2.084 197 F HA 0.104 4.631 4.527 0.000 0.000 0.296 197 F C 1.836 177.405 175.800 -0.386 0.000 1.111 197 F CA 1.223 58.919 58.000 -0.506 0.000 1.224 197 F CB -0.282 38.264 39.000 -0.756 0.000 0.991 197 F HN 0.116 nan 8.300 nan 0.000 0.471 198 F N -0.601 119.498 119.950 0.248 0.000 2.206 198 F HA -0.148 4.379 4.527 0.000 0.000 0.298 198 F C 2.189 177.988 175.800 -0.002 0.000 1.090 198 F CA 0.917 58.978 58.000 0.102 0.000 1.323 198 F CB -0.557 38.457 39.000 0.023 0.000 1.028 198 F HN -0.222 nan 8.300 nan 0.000 0.492 199 V N -0.408 119.546 119.914 0.067 0.000 2.548 199 V HA -0.214 3.906 4.120 0.000 0.000 0.249 199 V C 2.356 178.310 176.094 -0.232 0.000 1.055 199 V CA 1.556 63.803 62.300 -0.088 0.000 1.065 199 V CB -1.010 30.724 31.823 -0.147 0.000 0.681 199 V HN 0.336 nan 8.190 nan 0.000 0.462 200 A N 1.060 123.721 122.820 -0.264 0.000 1.843 200 A HA -0.166 4.154 4.320 0.000 0.000 0.213 200 A C 2.488 180.102 177.584 0.050 0.000 1.202 200 A CA 2.160 54.048 52.037 -0.248 0.000 0.607 200 A CB -1.059 17.715 19.000 -0.378 0.000 0.847 200 A HN 0.571 nan 8.150 nan 0.000 0.445 201 T N -2.591 111.958 114.554 -0.008 0.000 2.962 201 T HA 0.085 4.435 4.350 0.000 0.000 0.270 201 T C 1.792 176.774 174.700 0.470 0.000 1.088 201 T CA 1.416 63.672 62.100 0.261 0.000 1.127 201 T CB -0.592 68.346 68.868 0.117 0.000 0.883 201 T HN 0.395 nan 8.240 nan 0.000 0.493 202 G N 0.602 109.633 108.800 0.384 0.000 2.414 202 G HA2 -0.033 3.927 3.960 0.000 0.000 0.215 202 G HA3 -0.033 3.927 3.960 0.000 0.000 0.215 202 G C 1.160 176.222 174.900 0.270 0.000 1.188 202 G CA 0.363 45.677 45.100 0.357 0.000 0.783 202 G HN 0.467 nan 8.290 nan 0.000 0.537 203 F N 0.437 120.535 119.950 0.247 0.000 2.186 203 F HA 0.029 4.556 4.527 0.000 0.000 0.299 203 F C 2.437 178.615 175.800 0.630 0.000 1.090 203 F CA 1.283 59.506 58.000 0.372 0.000 1.307 203 F CB -0.437 38.622 39.000 0.099 0.000 1.019 203 F HN 0.272 nan 8.300 nan 0.000 0.489 204 H N -0.225 119.256 119.070 0.685 0.000 2.321 204 H HA -0.118 4.438 4.556 0.000 0.000 0.300 204 H C 2.387 177.962 175.328 0.412 0.000 1.087 204 H CA 1.582 57.923 56.048 0.488 0.000 1.319 204 H CB -0.576 29.402 29.762 0.360 0.000 1.379 204 H HN 0.320 nan 8.280 nan 0.000 0.501 205 G N 1.562 110.573 108.800 0.352 0.000 2.440 205 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 205 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 205 G C 1.835 176.851 174.900 0.193 0.000 1.154 205 G CA 0.878 46.119 45.100 0.236 0.000 0.767 205 G HN 0.442 nan 8.290 nan 0.000 0.552 206 L N 0.182 121.580 121.223 0.292 0.000 2.046 206 L HA -0.027 4.314 4.340 0.000 0.000 0.208 206 L C 2.541 179.570 176.870 0.265 0.000 1.077 206 L CA 2.107 57.111 54.840 0.273 0.000 0.747 206 L CB -0.895 41.366 42.059 0.338 0.000 0.896 206 L HN 0.298 nan 8.230 nan 0.000 0.432 207 H N -1.286 117.943 119.070 0.266 0.000 2.387 207 H HA -0.078 4.478 4.556 0.000 0.000 0.299 207 H C 2.245 177.666 175.328 0.154 0.000 1.090 207 H CA 1.745 57.965 56.048 0.287 0.000 1.332 207 H CB -0.515 29.400 29.762 0.255 0.000 1.386 207 H HN 0.226 nan 8.280 nan 0.000 0.516 208 V N 0.562 120.476 119.914 -0.001 0.000 2.407 208 V HA -0.219 3.901 4.120 0.000 0.000 0.248 208 V C 2.326 178.539 176.094 0.199 0.000 1.055 208 V CA 1.647 63.903 62.300 -0.073 0.000 1.049 208 V CB -0.490 31.154 31.823 -0.299 0.000 0.662 208 V HN 0.393 nan 8.190 nan 0.000 0.455 209 I N -0.446 120.230 120.570 0.176 0.000 2.252 209 I HA -0.220 3.950 4.170 0.000 0.000 0.245 209 I C 2.295 178.527 176.117 0.192 0.000 1.102 209 I CA 1.714 63.118 61.300 0.174 0.000 1.385 209 I CB -0.298 37.782 38.000 0.134 0.000 1.064 209 I HN 0.231 nan 8.210 nan 0.000 0.414 210 I N 0.846 121.538 120.570 0.203 0.000 2.226 210 I HA -0.215 3.955 4.170 0.000 0.000 0.245 210 I C 2.669 178.939 176.117 0.255 0.000 1.100 210 I CA 1.678 63.081 61.300 0.172 0.000 1.374 210 I CB -0.801 37.279 38.000 0.134 0.000 1.057 210 I HN 0.248 nan 8.210 nan 0.000 0.413 211 G N -0.197 108.892 108.800 0.481 0.000 2.422 211 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 211 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 211 G C 1.756 176.906 174.900 0.417 0.000 1.146 211 G CA 0.949 46.466 45.100 0.694 0.000 0.769 211 G HN 0.367 nan 8.290 nan 0.000 0.547 212 S N 0.359 116.263 115.700 0.340 0.000 2.355 212 S HA -0.111 4.359 4.470 0.000 0.000 0.222 212 S C 2.549 177.173 174.600 0.039 0.000 1.031 212 S CA 1.668 59.893 58.200 0.043 0.000 0.993 212 S CB -0.548 62.715 63.200 0.105 0.000 0.859 212 S HN 0.432 nan 8.310 nan 0.000 0.453 213 T N 2.398 117.024 114.554 0.119 0.000 2.635 213 T HA -0.105 4.245 4.350 0.000 0.000 0.267 213 T C 1.456 176.262 174.700 0.176 0.000 1.040 213 T CA 1.270 63.444 62.100 0.125 0.000 1.156 213 T CB -0.492 68.444 68.868 0.113 0.000 0.863 213 T HN 0.302 nan 8.240 nan 0.000 0.430 214 F N 1.683 121.601 119.950 -0.053 0.000 2.126 214 F HA -0.025 4.502 4.527 0.000 0.000 0.299 214 F C 2.017 177.765 175.800 -0.088 0.000 1.096 214 F CA 0.761 58.689 58.000 -0.120 0.000 1.255 214 F CB -0.937 37.947 39.000 -0.193 0.000 0.997 214 F HN 0.121 nan 8.300 nan 0.000 0.479 215 L N -0.728 120.459 121.223 -0.060 0.000 2.093 215 L HA -0.232 4.108 4.340 0.000 0.000 0.208 215 L C 2.532 179.373 176.870 -0.048 0.000 1.085 215 L CA 1.098 55.805 54.840 -0.222 0.000 0.755 215 L CB -0.580 41.226 42.059 -0.422 0.000 0.904 215 L HN 0.078 nan 8.230 nan 0.000 0.435 216 I N -0.941 119.642 120.570 0.021 0.000 2.179 216 I HA -0.265 3.905 4.170 0.000 0.000 0.242 216 I C 2.460 178.763 176.117 0.311 0.000 1.088 216 I CA 0.998 62.373 61.300 0.125 0.000 1.357 216 I CB -0.226 37.861 38.000 0.145 0.000 1.051 216 I HN -0.011 nan 8.210 nan 0.000 0.409 217 V N 0.380 120.467 119.914 0.289 0.000 2.324 217 V HA -0.366 3.754 4.120 0.000 0.000 0.250 217 V C 2.550 178.798 176.094 0.257 0.000 1.060 217 V CA 2.042 64.530 62.300 0.313 0.000 1.042 217 V CB -0.745 31.252 31.823 0.290 0.000 0.650 217 V HN 0.591 nan 8.190 nan 0.000 0.450 218 C N -0.944 118.474 119.300 0.197 0.000 2.422 218 C HA -0.125 4.335 4.460 0.000 0.000 0.279 218 C C 2.491 177.596 174.990 0.192 0.000 1.305 218 C CA 0.676 59.855 59.018 0.269 0.000 1.757 218 C CB -1.297 26.569 27.740 0.210 0.000 1.962 218 C HN 0.627 nan 8.230 nan 0.000 0.499 219 F N 1.088 121.021 119.950 -0.028 0.000 2.069 219 F HA -0.126 4.401 4.527 0.000 0.000 0.298 219 F C 1.989 177.623 175.800 -0.277 0.000 1.113 219 F CA 1.798 59.681 58.000 -0.195 0.000 1.214 219 F CB -0.555 38.245 39.000 -0.334 0.000 0.978 219 F HN 0.163 nan 8.300 nan 0.000 0.474 220 F N 0.386 120.350 119.950 0.023 0.000 2.146 220 F HA -0.077 4.450 4.527 0.000 0.000 0.298 220 F C 2.518 178.114 175.800 -0.340 0.000 1.096 220 F CA 1.413 59.346 58.000 -0.112 0.000 1.275 220 F CB -0.806 38.209 39.000 0.024 0.000 1.008 220 F HN -0.183 nan 8.300 nan 0.000 0.480 221 R N -0.177 120.175 120.500 -0.247 0.000 2.120 221 R HA -0.206 4.134 4.340 0.000 0.000 0.234 221 R C 2.129 177.906 176.300 -0.873 0.000 1.123 221 R CA 1.438 57.077 56.100 -0.769 0.000 0.975 221 R CB -0.481 29.421 30.300 -0.664 0.000 0.866 221 R HN 0.262 nan 8.270 nan 0.000 0.446 222 Q N 1.344 120.739 119.800 -0.676 0.000 2.046 222 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 222 Q C 1.952 177.583 176.000 -0.615 0.000 0.975 222 Q CA 1.450 56.889 55.803 -0.606 0.000 0.836 222 Q CB -0.338 28.142 28.738 -0.431 0.000 0.896 222 Q HN 0.322 nan 8.270 nan 0.000 0.428 223 L N 0.192 121.057 121.223 -0.596 0.000 2.043 223 L HA -0.201 4.139 4.340 0.000 0.000 0.212 223 L C 1.780 178.493 176.870 -0.262 0.000 1.075 223 L CA 1.686 56.231 54.840 -0.491 0.000 0.752 223 L CB -0.272 41.571 42.059 -0.360 0.000 0.891 223 L HN 0.230 nan 8.230 nan 0.000 0.432 224 K N -0.581 119.713 120.400 -0.176 0.000 2.546 224 K HA 0.011 4.331 4.320 0.000 0.000 0.198 224 K C -0.130 176.669 176.600 0.332 0.000 1.028 224 K CA -0.078 56.261 56.287 0.087 0.000 1.150 224 K CB 0.076 32.539 32.500 -0.061 0.000 0.876 224 K HN 0.055 nan 8.250 nan 0.000 0.508 225 F N -0.579 119.286 119.950 -0.142 0.000 3.048 225 F HA -0.341 4.186 4.527 0.000 0.000 0.287 225 F C 1.116 176.902 175.800 -0.023 0.000 0.796 225 F CA 0.739 58.690 58.000 -0.082 0.000 1.111 225 F CB -2.705 36.280 39.000 -0.025 0.000 1.320 225 F HN 0.457 nan 8.300 nan 0.000 0.430 226 H N -1.780 117.177 119.070 -0.189 0.000 2.387 226 H HA -0.116 4.440 4.556 0.000 0.000 0.299 226 H C 0.781 175.994 175.328 -0.191 0.000 1.099 226 H CA 0.833 56.720 56.048 -0.267 0.000 1.315 226 H CB 0.004 29.464 29.762 -0.503 0.000 1.380 226 H HN 0.074 nan 8.280 nan 0.000 0.513 227 F N 1.613 121.618 119.950 0.092 0.000 2.396 227 F HA 0.148 4.675 4.527 0.000 0.000 0.343 227 F C 1.069 176.893 175.800 0.040 0.000 1.104 227 F CA -0.994 57.030 58.000 0.039 0.000 1.161 227 F CB 0.779 39.755 39.000 -0.040 0.000 1.146 227 F HN -0.109 nan 8.300 nan 0.000 0.522 228 T N -2.176 112.553 114.554 0.292 0.000 2.925 228 T HA 0.318 4.668 4.350 0.000 0.000 0.285 228 T C 0.969 175.806 174.700 0.229 0.000 1.021 228 T CA -0.311 61.904 62.100 0.192 0.000 1.042 228 T CB 1.377 70.332 68.868 0.145 0.000 1.037 228 T HN 0.561 nan 8.240 nan 0.000 0.481 229 S N 1.062 116.845 115.700 0.138 0.000 2.528 229 S HA -0.115 4.355 4.470 0.000 0.000 0.244 229 S C 1.211 175.923 174.600 0.186 0.000 0.982 229 S CA 0.815 59.082 58.200 0.113 0.000 0.953 229 S CB -0.563 62.660 63.200 0.039 0.000 0.754 229 S HN 0.812 nan 8.310 nan 0.000 0.529 230 N N -0.034 118.763 118.700 0.161 0.000 2.145 230 N HA 0.067 4.807 4.740 0.000 0.000 0.219 230 N C -0.790 174.688 175.510 -0.053 0.000 1.266 230 N CA 0.017 53.098 53.050 0.053 0.000 0.902 230 N CB 0.828 39.345 38.487 0.051 0.000 1.078 230 N HN 0.657 nan 8.380 nan 0.000 0.513 231 H N 0.489 119.485 119.070 -0.123 0.000 3.172 231 H HA 0.172 4.728 4.556 0.000 0.000 0.322 231 H C -0.998 174.305 175.328 -0.041 0.000 1.003 231 H CA -0.406 55.552 56.048 -0.151 0.000 1.466 231 H CB 0.250 30.012 29.762 -0.000 0.000 1.673 231 H HN 0.188 nan 8.280 nan 0.000 0.512 232 H N 4.503 123.757 119.070 0.306 0.000 2.927 232 H HA -0.015 4.541 4.556 0.000 0.000 0.213 232 H C -0.594 174.713 175.328 -0.034 0.000 1.363 232 H CA -0.529 55.501 56.048 -0.030 0.000 1.369 232 H CB -0.923 28.579 29.762 -0.433 0.000 2.040 232 H HN 0.534 nan 8.280 nan 0.000 0.544 233 F N 2.496 122.514 119.950 0.113 0.000 2.186 233 F HA -0.005 4.522 4.527 0.000 0.000 0.299 233 F C 2.306 178.075 175.800 -0.053 0.000 1.090 233 F CA 1.689 59.690 58.000 0.003 0.000 1.307 233 F CB 0.098 39.144 39.000 0.078 0.000 1.019 233 F HN 0.491 nan 8.300 nan 0.000 0.489 234 G N -0.010 108.737 108.800 -0.088 0.000 2.469 234 G HA2 -0.370 3.590 3.960 0.000 0.000 0.219 234 G HA3 -0.370 3.590 3.960 0.000 0.000 0.219 234 G C 1.541 176.155 174.900 -0.477 0.000 1.150 234 G CA 1.017 46.040 45.100 -0.128 0.000 0.763 234 G HN 0.477 nan 8.290 nan 0.000 0.561 235 F N 1.404 120.937 119.950 -0.695 0.000 2.113 235 F HA 0.069 4.596 4.527 0.000 0.000 0.297 235 F C 2.527 177.932 175.800 -0.659 0.000 1.103 235 F CA 1.721 59.277 58.000 -0.741 0.000 1.248 235 F CB -0.193 38.252 39.000 -0.925 0.000 0.999 235 F HN 0.197 nan 8.300 nan 0.000 0.475 236 E N 0.701 120.544 120.200 -0.596 0.000 2.033 236 E HA -0.233 4.117 4.350 0.000 0.000 0.199 236 E C 2.280 178.119 176.600 -1.269 0.000 1.011 236 E CA 1.925 57.815 56.400 -0.850 0.000 0.815 236 E CB -0.763 28.538 29.700 -0.664 0.000 0.755 236 E HN 0.424 nan 8.360 nan 0.000 0.451 237 A N 0.425 122.479 122.820 -1.276 0.000 1.902 237 A HA -0.109 4.211 4.320 0.000 0.000 0.217 237 A C 2.383 179.760 177.584 -0.345 0.000 1.181 237 A CA 2.212 53.767 52.037 -0.802 0.000 0.623 237 A CB -0.956 17.636 19.000 -0.681 0.000 0.818 237 A HN 0.364 nan 8.150 nan 0.000 0.443 238 A N -0.431 121.920 122.820 -0.781 0.000 1.969 238 A HA 0.222 4.542 4.320 0.000 0.000 0.218 238 A C 2.401 179.763 177.584 -0.370 0.000 1.169 238 A CA 1.858 53.402 52.037 -0.822 0.000 0.635 238 A CB -0.740 17.301 19.000 -1.598 0.000 0.810 238 A HN 0.993 nan 8.150 nan 0.000 0.445 239 A N -1.464 121.009 122.820 -0.578 0.000 1.970 239 A HA -0.007 4.313 4.320 0.000 0.000 0.216 239 A C 1.919 179.581 177.584 0.131 0.000 1.170 239 A CA 1.114 52.929 52.037 -0.370 0.000 0.645 239 A CB -0.617 17.997 19.000 -0.643 0.000 0.816 239 A HN 0.691 nan 8.150 nan 0.000 0.447 240 W N -1.301 120.032 121.300 0.055 0.000 2.379 240 W HA -0.074 4.586 4.660 0.000 0.000 0.307 240 W C 2.116 178.808 176.519 0.289 0.000 1.200 240 W CA 0.751 58.223 57.345 0.213 0.000 1.297 240 W CB -1.503 28.047 29.460 0.150 0.000 1.140 240 W HN 0.545 nan 8.180 nan 0.000 0.507 241 Y N -1.010 119.542 120.300 0.419 0.000 2.274 241 Y HA -0.249 4.301 4.550 0.000 0.000 0.290 241 Y C 2.523 178.680 175.900 0.428 0.000 1.145 241 Y CA 1.904 60.276 58.100 0.453 0.000 1.203 241 Y CB -0.637 38.100 38.460 0.462 0.000 0.984 241 Y HN -0.045 nan 8.280 nan 0.000 0.533 242 W N -0.176 121.224 121.300 0.165 0.000 2.409 242 W HA -0.214 4.446 4.660 0.000 0.000 0.299 242 W C 1.978 178.434 176.519 -0.104 0.000 1.203 242 W CA 1.733 59.048 57.345 -0.050 0.000 1.298 242 W CB -0.277 29.044 29.460 -0.232 0.000 1.127 242 W HN 0.214 nan 8.180 nan 0.000 0.528 243 H N -0.619 118.543 119.070 0.155 0.000 2.357 243 H HA -0.189 4.367 4.556 0.000 0.000 0.301 243 H C 2.036 177.361 175.328 -0.004 0.000 1.082 243 H CA 1.766 57.847 56.048 0.055 0.000 1.342 243 H CB -1.238 28.610 29.762 0.144 0.000 1.389 243 H HN 0.265 nan 8.280 nan 0.000 0.511 244 F N 1.408 121.360 119.950 0.004 0.000 2.065 244 F HA -0.254 4.273 4.527 0.000 0.000 0.298 244 F C 2.329 177.992 175.800 -0.227 0.000 1.112 244 F CA 1.206 59.132 58.000 -0.123 0.000 1.212 244 F CB -0.485 38.403 39.000 -0.188 0.000 0.975 244 F HN -0.151 nan 8.300 nan 0.000 0.476 245 V N 0.962 120.505 119.914 -0.619 0.000 2.343 245 V HA -0.326 3.794 4.120 0.000 0.000 0.247 245 V C 2.167 177.966 176.094 -0.491 0.000 1.051 245 V CA 2.346 64.187 62.300 -0.765 0.000 1.036 245 V CB -0.794 30.586 31.823 -0.738 0.000 0.654 245 V HN 0.498 nan 8.190 nan 0.000 0.451 246 D N -0.056 120.064 120.400 -0.466 0.000 2.117 246 D HA -0.139 4.501 4.640 0.000 0.000 0.197 246 D C 1.993 178.250 176.300 -0.071 0.000 0.987 246 D CA 1.583 55.414 54.000 -0.281 0.000 0.829 246 D CB -0.111 40.541 40.800 -0.247 0.000 0.961 246 D HN 0.265 nan 8.370 nan 0.000 0.460 247 V N 0.134 120.000 119.914 -0.080 0.000 2.307 247 V HA -0.186 3.934 4.120 0.000 0.000 0.245 247 V C 2.807 178.916 176.094 0.025 0.000 1.045 247 V CA 1.343 63.657 62.300 0.023 0.000 1.024 247 V CB -0.481 31.372 31.823 0.051 0.000 0.651 247 V HN 0.117 nan 8.190 nan 0.000 0.449 248 V N -0.221 119.547 119.914 -0.243 0.000 2.453 248 V HA -0.322 3.798 4.120 0.000 0.000 0.252 248 V C 2.094 178.138 176.094 -0.082 0.000 1.068 248 V CA 2.409 64.536 62.300 -0.288 0.000 1.070 248 V CB -0.835 30.535 31.823 -0.756 0.000 0.664 248 V HN 0.804 nan 8.190 nan 0.000 0.461 249 W N 0.468 121.588 121.300 -0.301 0.000 2.379 249 W HA -0.130 4.530 4.660 0.000 0.000 0.307 249 W C 2.097 178.585 176.519 -0.053 0.000 1.200 249 W CA 1.327 58.469 57.345 -0.338 0.000 1.297 249 W CB -0.204 29.057 29.460 -0.332 0.000 1.140 249 W HN 0.246 nan 8.180 nan 0.000 0.507 250 L N -0.093 121.073 121.223 -0.095 0.000 2.079 250 L HA -0.269 4.071 4.340 0.000 0.000 0.210 250 L C 2.483 179.273 176.870 -0.133 0.000 1.081 250 L CA 1.538 56.290 54.840 -0.147 0.000 0.752 250 L CB -1.039 40.987 42.059 -0.055 0.000 0.896 250 L HN -0.110 nan 8.230 nan 0.000 0.433 251 F N -0.474 119.413 119.950 -0.105 0.000 2.128 251 F HA -0.166 4.361 4.527 0.000 0.000 0.295 251 F C 2.286 178.182 175.800 0.160 0.000 1.100 251 F CA 1.189 59.189 58.000 0.001 0.000 1.260 251 F CB -0.406 38.476 39.000 -0.196 0.000 1.009 251 F HN -0.115 nan 8.300 nan 0.000 0.476 252 L N -1.362 119.996 121.223 0.225 0.000 1.989 252 L HA -0.295 4.045 4.340 0.000 0.000 0.211 252 L C 2.415 179.157 176.870 -0.213 0.000 1.071 252 L CA 1.654 56.434 54.840 -0.100 0.000 0.749 252 L CB -0.869 41.014 42.059 -0.293 0.000 0.890 252 L HN 0.165 nan 8.230 nan 0.000 0.431 253 Y N 0.250 120.131 120.300 -0.698 0.000 2.053 253 Y HA -0.309 4.241 4.550 0.000 0.000 0.277 253 Y C 2.433 178.314 175.900 -0.032 0.000 1.159 253 Y CA 2.027 59.786 58.100 -0.569 0.000 1.125 253 Y CB -0.546 37.454 38.460 -0.767 0.000 0.969 253 Y HN -0.160 nan 8.280 nan 0.000 0.492 254 V N -0.672 119.277 119.914 0.058 0.000 2.261 254 V HA -0.307 3.813 4.120 0.000 0.000 0.246 254 V C 2.395 178.593 176.094 0.173 0.000 1.047 254 V CA 2.187 64.591 62.300 0.173 0.000 1.015 254 V CB -0.861 31.039 31.823 0.128 0.000 0.642 254 V HN 0.458 nan 8.190 nan 0.000 0.446 255 S N -0.190 115.599 115.700 0.149 0.000 2.338 255 S HA -0.049 4.421 4.470 0.000 0.000 0.218 255 S C 1.860 176.429 174.600 -0.051 0.000 1.032 255 S CA 1.738 60.039 58.200 0.168 0.000 0.999 255 S CB -0.231 63.087 63.200 0.197 0.000 0.905 255 S HN 0.464 nan 8.310 nan 0.000 0.439 256 I N -0.692 119.618 120.570 -0.433 0.000 2.494 256 I HA -0.036 4.134 4.170 0.000 0.000 0.250 256 I C 1.970 178.000 176.117 -0.144 0.000 1.112 256 I CA 1.008 61.955 61.300 -0.588 0.000 1.438 256 I CB -0.218 37.242 38.000 -0.900 0.000 1.111 256 I HN 0.235 nan 8.210 nan 0.000 0.431 257 Y N -0.861 119.370 120.300 -0.116 0.000 2.286 257 Y HA -0.218 4.332 4.550 0.000 0.000 0.293 257 Y C 2.221 178.143 175.900 0.037 0.000 1.124 257 Y CA 1.409 59.507 58.100 -0.003 0.000 1.178 257 Y CB -0.130 38.278 38.460 -0.087 0.000 1.010 257 Y HN 0.263 nan 8.280 nan 0.000 0.536 258 W N -1.201 120.031 121.300 -0.114 0.000 2.783 258 W HA -0.022 4.638 4.660 0.000 0.000 0.287 258 W C 2.043 178.593 176.519 0.052 0.000 1.085 258 W CA 0.008 57.284 57.345 -0.115 0.000 1.646 258 W CB -1.399 27.866 29.460 -0.325 0.000 1.135 258 W HN 0.177 nan 8.180 nan 0.000 0.548 259 W N 1.636 122.931 121.300 -0.009 0.000 2.363 259 W HA 0.026 4.686 4.660 0.000 0.000 0.296 259 W C 2.149 178.728 176.519 0.099 0.000 1.212 259 W CA 2.915 60.211 57.345 -0.082 0.000 1.260 259 W CB -0.748 28.671 29.460 -0.069 0.000 1.131 259 W HN -0.006 nan 8.180 nan 0.000 0.530 260 G N 0.247 109.153 108.800 0.178 0.000 2.679 260 G HA2 -0.048 3.912 3.960 0.000 0.000 0.212 260 G HA3 -0.048 3.912 3.960 0.000 0.000 0.212 260 G C 0.805 175.865 174.900 0.266 0.000 1.137 260 G CA 0.589 45.812 45.100 0.205 0.000 0.787 260 G HN 0.291 nan 8.290 nan 0.000 0.534 261 S N 0.000 115.777 115.700 0.128 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.263 58.200 0.104 0.000 1.107 261 S CB 0.000 63.279 63.200 0.132 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517