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 2flf_1_G DATA FIRST_RESID 1 DATA SEQUENCE MRARLYAAFR QVGEDLFAQG LISATAGNFS VRTKGGFLIT KSGVQKARLT DATA SEQUENCE PEDLLEVPLE GPIPEGASVE SVVHREVYRR TGARALVHAH PRVAVALSFH DATA SEQUENCE LSRLRPLDLE GQHYLKEVPV LAPXXXXATE EAALSVAEAL REHRACLLRG DATA SEQUENCE HGAFAVGLKE APEEALLEAY GLMTTLEESA QILLYHRLWQ GA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N 1.061 121.572 120.500 0.019 0.000 2.294 2 R HA -0.124 4.217 4.340 0.000 0.000 0.250 2 R C 1.630 177.974 176.300 0.074 0.000 1.181 2 R CA 1.525 57.641 56.100 0.027 0.000 1.016 2 R CB -1.050 29.241 30.300 -0.014 0.000 0.869 2 R HN 0.646 nan 8.270 nan 0.000 0.476 3 A N 0.856 123.713 122.820 0.062 0.000 1.828 3 A HA -0.175 4.145 4.320 0.000 0.000 0.215 3 A C 2.251 179.895 177.584 0.100 0.000 1.203 3 A CA 1.597 53.680 52.037 0.077 0.000 0.614 3 A CB -0.380 18.650 19.000 0.050 0.000 0.844 3 A HN 0.203 nan 8.150 nan 0.000 0.445 4 R N -1.364 119.183 120.500 0.080 0.000 2.153 4 R HA 0.101 4.442 4.340 0.000 0.000 0.218 4 R C 2.005 178.366 176.300 0.102 0.000 1.072 4 R CA 0.764 56.909 56.100 0.075 0.000 0.990 4 R CB -0.410 29.925 30.300 0.058 0.000 0.889 4 R HN 0.505 nan 8.270 nan 0.000 0.452 5 L N -0.458 120.842 121.223 0.129 0.000 1.961 5 L HA -0.193 4.147 4.340 0.000 0.000 0.210 5 L C 1.938 178.955 176.870 0.244 0.000 1.072 5 L CA 1.799 56.755 54.840 0.194 0.000 0.749 5 L CB -0.841 41.301 42.059 0.139 0.000 0.889 5 L HN 0.188 nan 8.230 nan 0.000 0.432 6 Y N 0.429 120.765 120.300 0.060 0.000 2.241 6 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 6 Y C 2.224 178.201 175.900 0.130 0.000 1.166 6 Y CA 1.622 59.752 58.100 0.049 0.000 1.203 6 Y CB -0.725 37.725 38.460 -0.016 0.000 0.977 6 Y HN 0.290 nan 8.280 nan 0.000 0.529 7 A N 0.325 123.084 122.820 -0.101 0.000 1.933 7 A HA -0.046 4.274 4.320 0.000 0.000 0.218 7 A C 2.460 179.971 177.584 -0.123 0.000 1.175 7 A CA 1.796 53.731 52.037 -0.170 0.000 0.628 7 A CB -1.388 17.597 19.000 -0.025 0.000 0.814 7 A HN 0.608 nan 8.150 nan 0.000 0.444 8 A N -1.190 121.636 122.820 0.011 0.000 1.897 8 A HA 0.109 4.429 4.320 0.000 0.000 0.215 8 A C 1.924 179.525 177.584 0.029 0.000 1.181 8 A CA 1.343 53.390 52.037 0.018 0.000 0.620 8 A CB -0.673 18.380 19.000 0.089 0.000 0.821 8 A HN 0.408 nan 8.150 nan 0.000 0.443 9 F N -0.060 119.872 119.950 -0.029 0.000 2.075 9 F HA -0.105 4.422 4.527 0.001 0.000 0.297 9 F C 2.500 178.324 175.800 0.039 0.000 1.113 9 F CA 1.725 59.797 58.000 0.122 0.000 1.218 9 F CB -0.438 38.640 39.000 0.130 0.000 0.984 9 F HN 0.154 nan 8.300 nan 0.000 0.472 10 R N 0.534 121.009 120.500 -0.042 0.000 2.080 10 R HA -0.247 4.094 4.340 0.000 0.000 0.236 10 R C 2.279 178.518 176.300 -0.101 0.000 1.137 10 R CA 2.104 58.109 56.100 -0.159 0.000 0.943 10 R CB -0.743 29.257 30.300 -0.501 0.000 0.846 10 R HN 0.385 nan 8.270 nan 0.000 0.431 11 Q N 0.070 119.775 119.800 -0.158 0.000 2.014 11 Q HA -0.174 4.166 4.340 0.000 0.000 0.207 11 Q C 2.131 177.957 176.000 -0.290 0.000 0.993 11 Q CA 2.459 58.147 55.803 -0.192 0.000 0.850 11 Q CB -0.127 28.489 28.738 -0.203 0.000 0.916 11 Q HN 0.272 nan 8.270 nan 0.000 0.417 12 V N 0.387 120.074 119.914 -0.378 0.000 2.317 12 V HA -0.302 3.818 4.120 0.000 0.000 0.251 12 V C 2.244 178.063 176.094 -0.459 0.000 1.065 12 V CA 2.077 64.000 62.300 -0.630 0.000 1.049 12 V CB -1.169 30.240 31.823 -0.691 0.000 0.651 12 V HN 0.668 nan 8.190 nan 0.000 0.450 13 G N -1.151 107.546 108.800 -0.171 0.000 2.394 13 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 13 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 13 G C 1.431 176.357 174.900 0.044 0.000 1.165 13 G CA 0.727 45.856 45.100 0.049 0.000 0.784 13 G HN 0.565 nan 8.290 nan 0.000 0.535 14 E N 0.592 120.791 120.200 -0.002 0.000 2.058 14 E HA -0.135 4.216 4.350 0.000 0.000 0.194 14 E C 2.135 178.783 176.600 0.079 0.000 0.997 14 E CA 1.301 57.728 56.400 0.046 0.000 0.801 14 E CB -0.040 29.656 29.700 -0.006 0.000 0.746 14 E HN 0.282 nan 8.360 nan 0.000 0.450 15 D N 0.711 121.089 120.400 -0.036 0.000 2.084 15 D HA -0.119 4.521 4.640 0.000 0.000 0.196 15 D C 2.160 178.525 176.300 0.109 0.000 0.985 15 D CA 0.753 54.757 54.000 0.006 0.000 0.826 15 D CB -0.421 40.293 40.800 -0.144 0.000 0.978 15 D HN 0.105 nan 8.370 nan 0.000 0.456 16 L N -0.076 121.208 121.223 0.100 0.000 2.089 16 L HA -0.219 4.121 4.340 0.000 0.000 0.213 16 L C 2.396 179.353 176.870 0.144 0.000 1.079 16 L CA 0.989 55.906 54.840 0.128 0.000 0.758 16 L CB -0.418 41.672 42.059 0.052 0.000 0.891 16 L HN 0.003 nan 8.230 nan 0.000 0.433 17 F N 0.685 120.647 119.950 0.019 0.000 2.074 17 F HA -0.140 4.388 4.527 0.000 0.000 0.293 17 F C 2.496 178.309 175.800 0.021 0.000 1.116 17 F CA 1.225 59.239 58.000 0.023 0.000 1.212 17 F CB -0.460 38.554 39.000 0.025 0.000 0.998 17 F HN -0.031 nan 8.300 nan 0.000 0.471 18 A N -0.218 122.611 122.820 0.016 0.000 1.978 18 A HA -0.225 4.095 4.320 0.000 0.000 0.220 18 A C 2.092 179.613 177.584 -0.104 0.000 1.170 18 A CA 1.778 53.762 52.037 -0.089 0.000 0.636 18 A CB -0.750 18.269 19.000 0.033 0.000 0.810 18 A HN 0.609 nan 8.150 nan 0.000 0.448 19 Q N -1.893 117.882 119.800 -0.041 0.000 2.451 19 Q HA 0.135 4.475 4.340 0.000 0.000 0.206 19 Q C 1.122 177.087 176.000 -0.059 0.000 0.947 19 Q CA 0.663 56.448 55.803 -0.030 0.000 0.937 19 Q CB 0.159 28.906 28.738 0.015 0.000 1.025 19 Q HN 0.961 nan 8.270 nan 0.000 0.511 20 G N 1.101 109.839 108.800 -0.104 0.000 2.147 20 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 20 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 20 G C 0.600 175.481 174.900 -0.031 0.000 1.005 20 G CA 0.300 45.341 45.100 -0.098 0.000 0.713 20 G HN 0.363 nan 8.290 nan 0.000 0.515 21 L N -0.851 120.372 121.223 0.000 0.000 2.509 21 L HA 0.369 4.709 4.340 0.000 0.000 0.222 21 L C 1.146 178.060 176.870 0.075 0.000 1.123 21 L CA 0.670 55.526 54.840 0.026 0.000 0.856 21 L CB -0.221 41.846 42.059 0.014 0.000 0.985 21 L HN 0.525 nan 8.230 nan 0.000 0.456 22 I N -5.656 114.967 120.570 0.088 0.000 2.913 22 I HA 0.462 4.633 4.170 0.000 0.000 0.302 22 I C 0.462 176.647 176.117 0.113 0.000 1.246 22 I CA -0.885 60.482 61.300 0.112 0.000 1.010 22 I CB 1.404 39.499 38.000 0.160 0.000 1.259 22 I HN -0.078 nan 8.210 nan 0.000 0.434 23 S N 3.226 118.961 115.700 0.058 0.000 2.121 23 S HA 0.651 5.121 4.470 0.000 0.000 0.211 23 S C 1.300 176.051 174.600 0.252 0.000 1.316 23 S CA 0.400 58.659 58.200 0.099 0.000 1.061 23 S CB -0.531 62.673 63.200 0.006 0.000 0.831 23 S HN 1.173 nan 8.310 nan 0.000 0.419 24 A N 0.355 123.282 122.820 0.179 0.000 1.920 24 A HA 0.204 4.524 4.320 0.000 0.000 0.209 24 A C 2.325 179.917 177.584 0.013 0.000 1.229 24 A CA 1.137 53.244 52.037 0.117 0.000 0.671 24 A CB -1.244 17.805 19.000 0.082 0.000 0.886 24 A HN 0.870 nan 8.150 nan 0.000 0.461 25 T N -1.611 112.947 114.554 0.006 0.000 3.010 25 T HA 0.477 4.828 4.350 0.000 0.000 0.252 25 T C 1.207 175.900 174.700 -0.012 0.000 1.047 25 T CA 0.492 62.585 62.100 -0.012 0.000 1.140 25 T CB -0.690 68.166 68.868 -0.020 0.000 0.885 25 T HN 0.611 nan 8.240 nan 0.000 0.464 26 A N 1.303 124.099 122.820 -0.040 0.000 2.521 26 A HA 0.524 4.844 4.320 0.000 0.000 0.237 26 A C 1.294 178.868 177.584 -0.017 0.000 1.087 26 A CA 0.391 52.366 52.037 -0.103 0.000 0.777 26 A CB -1.182 17.655 19.000 -0.272 0.000 1.035 26 A HN 1.673 nan 8.150 nan 0.000 0.510 27 G N 0.083 108.868 108.800 -0.025 0.000 2.760 27 G HA2 0.326 4.286 3.960 0.000 0.000 0.246 27 G HA3 0.326 4.286 3.960 0.000 0.000 0.246 27 G C -0.675 174.285 174.900 0.100 0.000 1.359 27 G CA 0.416 45.562 45.100 0.078 0.000 0.861 27 G HN 2.962 nan 8.290 nan 0.000 0.541 28 N N -2.233 116.615 118.700 0.246 0.000 4.801 28 N HA 0.676 5.416 4.740 0.000 0.000 0.197 28 N C -0.757 175.027 175.510 0.456 0.000 1.147 28 N CA -0.276 52.871 53.050 0.161 0.000 0.904 28 N CB 0.320 38.831 38.487 0.041 0.000 1.550 28 N HN 1.764 nan 8.380 nan 0.000 0.552 29 F N -2.205 117.845 119.950 0.165 0.000 2.711 29 F HA 0.942 5.469 4.527 -0.000 0.000 0.313 29 F C -0.441 175.494 175.800 0.225 0.000 1.141 29 F CA -0.789 57.346 58.000 0.225 0.000 0.941 29 F CB 1.612 40.630 39.000 0.030 0.000 1.349 29 F HN 0.911 nan 8.300 nan 0.000 0.464 30 S N -0.048 115.911 115.700 0.432 0.000 2.703 30 S HA 0.882 5.352 4.470 0.000 0.000 0.273 30 S C -1.357 173.494 174.600 0.418 0.000 1.178 30 S CA -0.265 58.213 58.200 0.465 0.000 0.838 30 S CB 1.487 65.060 63.200 0.623 0.000 1.178 30 S HN 2.108 nan 8.310 nan 0.000 0.494 31 V N -1.944 118.279 119.914 0.514 0.000 3.147 31 V HA 0.752 4.872 4.120 0.000 0.000 0.306 31 V C -0.618 175.601 176.094 0.207 0.000 1.209 31 V CA -1.105 61.406 62.300 0.352 0.000 1.023 31 V CB 1.745 33.788 31.823 0.367 0.000 1.059 31 V HN 1.190 nan 8.190 nan 0.000 0.435 32 R N 0.886 121.379 120.500 -0.011 0.000 2.560 32 R HA 0.789 5.129 4.340 0.000 0.000 0.270 32 R C -0.346 175.936 176.300 -0.029 0.000 1.074 32 R CA 0.496 56.481 56.100 -0.191 0.000 1.140 32 R CB 1.438 31.567 30.300 -0.284 0.000 1.073 32 R HN 1.166 nan 8.270 nan 0.000 0.527 33 T N -1.318 113.209 114.554 -0.045 0.000 2.956 33 T HA 0.243 4.594 4.350 0.000 0.000 0.312 33 T C 0.503 175.184 174.700 -0.033 0.000 1.151 33 T CA -1.093 60.994 62.100 -0.022 0.000 1.024 33 T CB 1.818 70.672 68.868 -0.024 0.000 1.140 33 T HN 0.594 nan 8.240 nan 0.000 0.473 34 K N 1.409 121.797 120.400 -0.021 0.000 2.108 34 K HA -0.259 4.062 4.320 0.000 0.000 0.219 34 K C 2.268 178.853 176.600 -0.024 0.000 1.054 34 K CA 2.275 58.551 56.287 -0.018 0.000 0.945 34 K CB -0.974 31.517 32.500 -0.016 0.000 0.728 34 K HN 0.770 nan 8.250 nan 0.000 0.462 35 G N -0.625 108.153 108.800 -0.037 0.000 2.464 35 G HA2 0.000 3.960 3.960 0.000 0.000 0.214 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.214 35 G C 1.139 176.011 174.900 -0.047 0.000 1.218 35 G CA 1.163 46.235 45.100 -0.046 0.000 0.794 35 G HN 0.523 nan 8.290 nan 0.000 0.542 36 G N -0.953 107.803 108.800 -0.075 0.000 3.121 36 G HA2 0.454 4.414 3.960 0.000 0.000 0.133 36 G HA3 0.454 4.414 3.960 0.000 0.000 0.133 36 G C -0.477 174.424 174.900 0.000 0.000 1.398 36 G CA 0.351 45.425 45.100 -0.043 0.000 1.037 36 G HN 0.968 nan 8.290 nan 0.000 0.644 37 F N -0.949 118.959 119.950 -0.070 0.000 2.690 37 F HA 0.719 5.247 4.527 0.000 0.000 0.311 37 F C -1.971 173.858 175.800 0.049 0.000 1.111 37 F CA -1.357 56.607 58.000 -0.059 0.000 1.003 37 F CB 1.380 40.338 39.000 -0.071 0.000 1.283 37 F HN 0.309 nan 8.300 nan 0.000 0.442 38 L N 4.691 126.079 121.223 0.274 0.000 2.288 38 L HA 0.582 4.922 4.340 0.000 0.000 0.283 38 L C -0.539 176.572 176.870 0.402 0.000 1.072 38 L CA -0.316 54.625 54.840 0.168 0.000 0.862 38 L CB 0.074 42.142 42.059 0.013 0.000 1.245 38 L HN 0.771 nan 8.230 nan 0.000 0.432 39 I N 2.869 123.651 120.570 0.354 0.000 3.468 39 I HA 0.460 4.630 4.170 0.000 0.000 0.299 39 I C 0.487 176.677 176.117 0.123 0.000 1.141 39 I CA 0.084 61.568 61.300 0.307 0.000 0.950 39 I CB 1.465 39.652 38.000 0.312 0.000 1.522 39 I HN 0.748 nan 8.210 nan 0.000 0.699 40 T N 0.545 115.083 114.554 -0.027 0.000 2.929 40 T HA 0.451 4.802 4.350 0.000 0.000 0.284 40 T C -0.044 174.615 174.700 -0.069 0.000 1.014 40 T CA -0.941 61.096 62.100 -0.104 0.000 1.051 40 T CB 1.052 69.716 68.868 -0.340 0.000 1.028 40 T HN 0.429 nan 8.240 nan 0.000 0.485 41 K N 0.870 121.237 120.400 -0.054 0.000 2.136 41 K HA 0.403 4.723 4.320 0.000 0.000 0.237 41 K C 0.659 177.238 176.600 -0.035 0.000 1.048 41 K CA -0.520 55.745 56.287 -0.035 0.000 0.880 41 K CB 0.355 32.837 32.500 -0.030 0.000 1.105 41 K HN 0.866 nan 8.250 nan 0.000 0.507 42 S N -1.358 114.331 115.700 -0.019 0.000 2.681 42 S HA 0.462 4.932 4.470 0.000 0.000 0.299 42 S C 0.889 175.481 174.600 -0.014 0.000 1.113 42 S CA -0.342 57.850 58.200 -0.012 0.000 1.013 42 S CB 1.412 64.613 63.200 0.002 0.000 1.076 42 S HN 0.879 nan 8.310 nan 0.000 0.534 43 G N -0.627 108.165 108.800 -0.013 0.000 2.225 43 G HA2 -0.239 3.721 3.960 0.000 0.000 0.272 43 G HA3 -0.239 3.721 3.960 0.000 0.000 0.272 43 G C 0.112 175.000 174.900 -0.019 0.000 0.996 43 G CA 0.578 45.670 45.100 -0.014 0.000 0.710 43 G HN 1.251 nan 8.290 nan 0.000 0.522 44 V N 0.092 119.993 119.914 -0.022 0.000 2.716 44 V HA 0.550 4.670 4.120 0.000 0.000 0.304 44 V C 0.290 176.364 176.094 -0.033 0.000 1.053 44 V CA -0.937 61.347 62.300 -0.026 0.000 0.984 44 V CB 1.618 33.427 31.823 -0.023 0.000 1.021 44 V HN 0.316 nan 8.190 nan 0.000 0.467 45 Q N 4.562 124.335 119.800 -0.045 0.000 2.324 45 Q HA 0.157 4.497 4.340 0.000 0.000 0.257 45 Q C 0.578 176.536 176.000 -0.071 0.000 1.080 45 Q CA 0.096 55.849 55.803 -0.084 0.000 0.907 45 Q CB 0.733 29.404 28.738 -0.112 0.000 1.274 45 Q HN 0.651 nan 8.270 nan 0.000 0.434 46 K N 1.177 121.544 120.400 -0.054 0.000 2.362 46 K HA -0.052 4.268 4.320 0.000 0.000 0.200 46 K C 1.303 177.907 176.600 0.007 0.000 1.046 46 K CA 0.956 57.266 56.287 0.039 0.000 0.952 46 K CB 0.284 32.879 32.500 0.157 0.000 0.753 46 K HN 0.508 nan 8.250 nan 0.000 0.466 47 A N 0.785 123.487 122.820 -0.196 0.000 2.308 47 A HA 0.112 4.432 4.320 0.000 0.000 0.217 47 A C 0.709 178.216 177.584 -0.129 0.000 1.216 47 A CA 0.040 51.947 52.037 -0.216 0.000 0.864 47 A CB 0.193 18.794 19.000 -0.665 0.000 0.902 47 A HN 0.104 nan 8.150 nan 0.000 0.499 48 R N -0.092 120.355 120.500 -0.089 0.000 2.648 48 R HA 0.340 4.681 4.340 0.000 0.000 0.341 48 R C -1.000 175.315 176.300 0.025 0.000 1.154 48 R CA -0.211 55.869 56.100 -0.033 0.000 1.228 48 R CB 0.411 30.674 30.300 -0.062 0.000 1.311 48 R HN 0.299 nan 8.270 nan 0.000 0.659 49 L N 1.026 122.292 121.223 0.071 0.000 2.464 49 L HA 0.387 4.727 4.340 0.000 0.000 0.264 49 L C 0.737 177.753 176.870 0.244 0.000 1.199 49 L CA 0.207 55.127 54.840 0.134 0.000 0.818 49 L CB 0.945 43.110 42.059 0.177 0.000 1.102 49 L HN 0.254 nan 8.230 nan 0.000 0.473 50 T N -2.172 112.518 114.554 0.227 0.000 2.883 50 T HA 0.348 4.698 4.350 0.000 0.000 0.301 50 T C -2.320 172.378 174.700 -0.003 0.000 1.158 50 T CA -1.720 60.470 62.100 0.150 0.000 1.007 50 T CB 1.952 70.821 68.868 0.002 0.000 1.186 50 T HN 0.190 nan 8.240 nan 0.000 0.499 51 P HA -0.193 nan 4.420 nan 0.000 0.218 51 P C 0.990 178.197 177.300 -0.156 0.000 1.165 51 P CA 1.454 64.354 63.100 -0.333 0.000 0.922 51 P CB -0.041 31.386 31.700 -0.455 0.000 0.794 52 E N -1.257 118.861 120.200 -0.137 0.000 2.510 52 E HA -0.126 4.225 4.350 0.000 0.000 0.202 52 E C 0.965 177.527 176.600 -0.062 0.000 1.072 52 E CA 0.718 57.062 56.400 -0.093 0.000 0.883 52 E CB -0.778 28.873 29.700 -0.081 0.000 0.818 52 E HN 0.349 nan 8.360 nan 0.000 0.548 53 D N -0.783 119.593 120.400 -0.041 0.000 2.367 53 D HA 0.077 4.718 4.640 0.000 0.000 0.207 53 D C 0.191 176.472 176.300 -0.031 0.000 1.034 53 D CA 0.191 54.179 54.000 -0.019 0.000 0.861 53 D CB 0.444 41.256 40.800 0.020 0.000 0.943 53 D HN 0.174 nan 8.370 nan 0.000 0.515 54 L N 0.828 122.016 121.223 -0.059 0.000 2.334 54 L HA 0.503 4.844 4.340 0.000 0.000 0.275 54 L C -0.460 176.350 176.870 -0.101 0.000 1.036 54 L CA -0.902 53.878 54.840 -0.100 0.000 0.807 54 L CB 1.610 43.518 42.059 -0.250 0.000 1.231 54 L HN -0.153 nan 8.230 nan 0.000 0.438 55 L N 0.964 122.139 121.223 -0.080 0.000 2.415 55 L HA 0.553 4.894 4.340 0.000 0.000 0.256 55 L C -0.723 176.083 176.870 -0.108 0.000 1.010 55 L CA -0.343 54.446 54.840 -0.085 0.000 0.826 55 L CB 2.231 44.251 42.059 -0.064 0.000 1.405 55 L HN 0.430 nan 8.230 nan 0.000 0.410 56 E N 1.332 121.452 120.200 -0.134 0.000 2.277 56 E HA 0.683 5.034 4.350 0.000 0.000 0.274 56 E C -1.402 175.042 176.600 -0.260 0.000 1.022 56 E CA -0.290 55.994 56.400 -0.193 0.000 0.853 56 E CB 1.975 31.585 29.700 -0.149 0.000 1.086 56 E HN 0.469 nan 8.360 nan 0.000 0.397 57 V N 3.938 123.585 119.914 -0.446 0.000 2.969 57 V HA 0.367 4.488 4.120 0.000 0.000 0.304 57 V C -2.496 173.315 176.094 -0.473 0.000 1.192 57 V CA -1.497 60.516 62.300 -0.478 0.000 0.962 57 V CB 2.457 33.887 31.823 -0.654 0.000 1.045 57 V HN 0.584 nan 8.190 nan 0.000 0.428 58 P HA 0.452 nan 4.420 nan 0.000 0.290 58 P C -0.105 177.198 177.300 0.005 0.000 1.283 58 P CA -0.521 62.515 63.100 -0.106 0.000 0.869 58 P CB 2.001 33.665 31.700 -0.060 0.000 1.100 59 L N 0.510 121.780 121.223 0.078 0.000 2.478 59 L HA 0.004 4.344 4.340 0.000 0.000 0.223 59 L C 1.966 178.897 176.870 0.103 0.000 1.140 59 L CA 1.304 56.242 54.840 0.163 0.000 0.842 59 L CB -1.530 40.631 42.059 0.170 0.000 0.953 59 L HN 0.363 nan 8.230 nan 0.000 0.452 60 E N 0.562 120.797 120.200 0.058 0.000 1.989 60 E HA 0.011 4.361 4.350 0.000 0.000 0.214 60 E C 1.860 178.485 176.600 0.042 0.000 0.915 60 E CA 1.065 57.490 56.400 0.040 0.000 1.012 60 E CB -0.527 29.185 29.700 0.019 0.000 0.865 60 E HN 0.335 nan 8.360 nan 0.000 0.577 61 G N 0.177 108.994 108.800 0.029 0.000 2.754 61 G HA2 0.102 4.062 3.960 0.000 0.000 0.205 61 G HA3 0.102 4.062 3.960 0.000 0.000 0.205 61 G C -1.970 172.945 174.900 0.026 0.000 1.213 61 G CA -0.210 44.908 45.100 0.030 0.000 0.616 61 G HN 0.222 nan 8.290 nan 0.000 0.900 62 P HA 0.450 nan 4.420 nan 0.000 0.276 62 P C -1.178 176.123 177.300 0.001 0.000 1.243 62 P CA -0.006 63.097 63.100 0.006 0.000 0.768 62 P CB 1.833 33.531 31.700 -0.004 0.000 0.856 63 I N 5.853 126.430 120.570 0.011 0.000 2.328 63 I HA 0.272 4.442 4.170 0.000 0.000 0.287 63 I C -1.501 174.615 176.117 -0.002 0.000 1.012 63 I CA -2.267 59.039 61.300 0.011 0.000 1.195 63 I CB 0.336 38.362 38.000 0.044 0.000 1.350 63 I HN 0.268 nan 8.210 nan 0.000 0.464 64 P HA -0.008 nan 4.420 nan 0.000 0.267 64 P C -0.323 176.970 177.300 -0.012 0.000 1.201 64 P CA -0.238 62.846 63.100 -0.026 0.000 0.775 64 P CB 0.904 32.576 31.700 -0.048 0.000 0.854 65 E N 0.035 120.228 120.200 -0.011 0.000 2.259 65 E HA 0.379 4.729 4.350 0.000 0.000 0.281 65 E C 0.832 177.427 176.600 -0.009 0.000 1.027 65 E CA 0.190 56.587 56.400 -0.005 0.000 0.838 65 E CB -0.075 29.622 29.700 -0.004 0.000 1.066 65 E HN 0.754 nan 8.360 nan 0.000 0.401 66 G N 2.813 111.611 108.800 -0.003 0.000 2.428 66 G HA2 -0.206 3.755 3.960 0.000 0.000 0.199 66 G HA3 -0.206 3.755 3.960 0.000 0.000 0.199 66 G C 0.240 175.137 174.900 -0.005 0.000 1.005 66 G CA -0.171 44.925 45.100 -0.008 0.000 0.671 66 G HN 0.833 nan 8.290 nan 0.000 0.485 67 A N 0.727 123.548 122.820 0.001 0.000 2.386 67 A HA 0.706 5.027 4.320 0.000 0.000 0.248 67 A C 1.116 178.715 177.584 0.025 0.000 1.082 67 A CA 1.170 53.214 52.037 0.011 0.000 0.789 67 A CB 0.381 19.396 19.000 0.025 0.000 1.025 67 A HN 1.748 nan 8.150 nan 0.000 0.490 68 S N 0.368 116.078 115.700 0.017 0.000 2.643 68 S HA -0.013 4.457 4.470 0.000 0.000 0.310 68 S C 1.446 176.084 174.600 0.063 0.000 1.253 68 S CA 0.084 58.298 58.200 0.023 0.000 1.047 68 S CB 0.013 63.206 63.200 -0.011 0.000 0.767 68 S HN 0.824 nan 8.310 nan 0.000 0.498 69 V N 4.490 124.446 119.914 0.070 0.000 2.469 69 V HA -0.133 3.987 4.120 0.000 0.000 0.251 69 V C 1.824 177.997 176.094 0.131 0.000 1.064 69 V CA 2.057 64.410 62.300 0.089 0.000 1.066 69 V CB -0.681 31.193 31.823 0.085 0.000 0.667 69 V HN 0.870 nan 8.190 nan 0.000 0.461 70 E N -0.521 119.779 120.200 0.167 0.000 2.311 70 E HA 0.096 4.446 4.350 0.000 0.000 0.198 70 E C 1.695 178.449 176.600 0.258 0.000 1.115 70 E CA -0.101 56.452 56.400 0.255 0.000 1.140 70 E CB 0.127 30.064 29.700 0.395 0.000 1.204 70 E HN 0.352 nan 8.360 nan 0.000 0.446 71 S N -0.433 115.375 115.700 0.181 0.000 2.453 71 S HA -0.087 4.383 4.470 0.000 0.000 0.231 71 S C 1.865 176.629 174.600 0.273 0.000 1.005 71 S CA 0.331 58.663 58.200 0.221 0.000 0.949 71 S CB 0.235 63.579 63.200 0.240 0.000 0.774 71 S HN 0.174 nan 8.310 nan 0.000 0.510 72 V N 0.983 121.017 119.914 0.201 0.000 2.237 72 V HA -0.138 3.982 4.120 0.000 0.000 0.245 72 V C 2.304 178.456 176.094 0.097 0.000 1.046 72 V CA 1.639 64.030 62.300 0.152 0.000 1.007 72 V CB -0.981 30.907 31.823 0.108 0.000 0.638 72 V HN 0.335 nan 8.190 nan 0.000 0.445 73 V N -0.119 119.841 119.914 0.077 0.000 2.255 73 V HA -0.323 3.798 4.120 0.000 0.000 0.247 73 V C 2.430 178.428 176.094 -0.160 0.000 1.051 73 V CA 2.354 64.614 62.300 -0.067 0.000 1.018 73 V CB -1.050 30.716 31.823 -0.094 0.000 0.641 73 V HN 0.626 nan 8.190 nan 0.000 0.445 74 H N -0.216 118.722 119.070 -0.220 0.000 2.357 74 H HA -0.242 4.314 4.556 0.000 0.000 0.296 74 H C 2.611 177.579 175.328 -0.600 0.000 1.108 74 H CA 2.309 58.044 56.048 -0.523 0.000 1.273 74 H CB -0.022 29.377 29.762 -0.605 0.000 1.367 74 H HN 0.347 nan 8.280 nan 0.000 0.498 75 R N 1.023 121.460 120.500 -0.105 0.000 2.082 75 R HA -0.175 4.165 4.340 0.000 0.000 0.234 75 R C 2.210 178.563 176.300 0.088 0.000 1.136 75 R CA 1.825 58.049 56.100 0.207 0.000 0.935 75 R CB -0.079 30.433 30.300 0.353 0.000 0.842 75 R HN 0.129 nan 8.270 nan 0.000 0.430 76 E N 0.229 120.426 120.200 -0.006 0.000 2.035 76 E HA -0.181 4.169 4.350 0.000 0.000 0.204 76 E C 1.975 178.511 176.600 -0.107 0.000 1.025 76 E CA 1.919 58.290 56.400 -0.048 0.000 0.835 76 E CB -0.497 29.149 29.700 -0.090 0.000 0.764 76 E HN 0.222 nan 8.360 nan 0.000 0.457 77 V N 0.051 119.811 119.914 -0.257 0.000 2.317 77 V HA -0.324 3.796 4.120 0.000 0.000 0.251 77 V C 2.108 178.075 176.094 -0.212 0.000 1.065 77 V CA 2.296 64.397 62.300 -0.331 0.000 1.049 77 V CB -0.698 30.781 31.823 -0.573 0.000 0.651 77 V HN 0.414 nan 8.190 nan 0.000 0.450 78 Y N -0.591 119.658 120.300 -0.085 0.000 2.373 78 Y HA -0.144 4.407 4.550 0.001 0.000 0.293 78 Y C 2.748 178.660 175.900 0.020 0.000 1.129 78 Y CA 1.279 59.370 58.100 -0.015 0.000 1.226 78 Y CB -0.116 38.366 38.460 0.037 0.000 1.000 78 Y HN 0.102 nan 8.280 nan 0.000 0.549 79 R N 1.153 121.752 120.500 0.166 0.000 2.090 79 R HA -0.046 4.294 4.340 0.000 0.000 0.228 79 R C 0.826 177.163 176.300 0.062 0.000 1.110 79 R CA 1.120 57.286 56.100 0.110 0.000 0.973 79 R CB 0.082 30.432 30.300 0.085 0.000 0.869 79 R HN 0.227 nan 8.270 nan 0.000 0.440 80 R N -0.098 120.419 120.500 0.027 0.000 2.700 80 R HA 0.251 4.591 4.340 0.000 0.000 0.399 80 R C -0.902 175.395 176.300 -0.006 0.000 1.115 80 R CA -0.108 55.993 56.100 0.003 0.000 1.058 80 R CB 1.587 31.874 30.300 -0.022 0.000 1.389 80 R HN -0.002 nan 8.270 nan 0.000 0.582 81 T N -1.620 112.946 114.554 0.021 0.000 2.840 81 T HA 0.219 4.570 4.350 0.000 0.000 0.317 81 T C 0.599 175.333 174.700 0.057 0.000 1.401 81 T CA -0.706 61.403 62.100 0.014 0.000 1.028 81 T CB 1.935 70.785 68.868 -0.030 0.000 1.317 81 T HN 0.198 nan 8.240 nan 0.000 0.495 82 G N 0.556 109.380 108.800 0.040 0.000 3.124 82 G HA2 0.422 4.382 3.960 0.000 0.000 0.212 82 G HA3 0.422 4.382 3.960 0.000 0.000 0.212 82 G C 0.609 175.556 174.900 0.079 0.000 1.181 82 G CA 0.124 45.256 45.100 0.054 0.000 0.803 82 G HN 1.009 nan 8.290 nan 0.000 0.529 83 A N 0.496 123.377 122.820 0.100 0.000 2.524 83 A HA 0.450 4.770 4.320 0.000 0.000 0.250 83 A C 1.282 179.034 177.584 0.280 0.000 1.078 83 A CA -0.193 51.925 52.037 0.135 0.000 0.761 83 A CB 0.395 19.422 19.000 0.045 0.000 1.012 83 A HN 0.219 nan 8.150 nan 0.000 0.500 84 R N 0.783 121.408 120.500 0.208 0.000 2.393 84 R HA 0.442 4.782 4.340 0.000 0.000 0.244 84 R C -0.054 176.391 176.300 0.242 0.000 0.920 84 R CA 0.927 57.135 56.100 0.180 0.000 1.076 84 R CB -0.049 30.308 30.300 0.094 0.000 1.119 84 R HN 0.949 nan 8.270 nan 0.000 0.524 85 A N 0.484 123.507 122.820 0.337 0.000 2.590 85 A HA 0.537 4.857 4.320 0.000 0.000 0.294 85 A C -2.128 175.565 177.584 0.181 0.000 1.046 85 A CA -0.670 51.551 52.037 0.307 0.000 0.684 85 A CB 1.155 20.251 19.000 0.160 0.000 1.279 85 A HN 0.062 nan 8.150 nan 0.000 0.415 86 L N 1.122 122.448 121.223 0.172 0.000 2.455 86 L HA 0.805 5.146 4.340 0.000 0.000 0.264 86 L C -1.518 175.444 176.870 0.153 0.000 0.968 86 L CA -0.409 54.435 54.840 0.007 0.000 0.827 86 L CB 2.248 44.095 42.059 -0.354 0.000 1.317 86 L HN 0.683 nan 8.230 nan 0.000 0.407 87 V N 4.109 124.081 119.914 0.097 0.000 2.483 87 V HA 0.402 4.522 4.120 0.000 0.000 0.297 87 V C -1.197 174.934 176.094 0.062 0.000 1.027 87 V CA -0.616 61.773 62.300 0.149 0.000 0.855 87 V CB 1.458 33.291 31.823 0.016 0.000 0.995 87 V HN 0.751 nan 8.190 nan 0.000 0.424 88 H N 4.262 123.310 119.070 -0.036 0.000 2.623 88 H HA 0.824 5.380 4.556 0.000 0.000 0.299 88 H C -0.176 175.040 175.328 -0.187 0.000 1.052 88 H CA 0.089 55.889 56.048 -0.414 0.000 1.231 88 H CB 1.215 30.724 29.762 -0.421 0.000 1.389 88 H HN 0.829 nan 8.280 nan 0.000 0.469 89 A N 3.614 126.414 122.820 -0.033 0.000 2.392 89 A HA 0.561 4.881 4.320 0.000 0.000 0.283 89 A C -1.103 176.393 177.584 -0.147 0.000 1.197 89 A CA -0.707 51.330 52.037 0.000 0.000 0.895 89 A CB 0.904 19.898 19.000 -0.010 0.000 1.400 89 A HN 0.830 nan 8.150 nan 0.000 0.461 90 H N 0.386 119.426 119.070 -0.050 0.000 2.380 90 H HA 0.328 4.884 4.556 0.000 0.000 0.231 90 H C -2.594 172.711 175.328 -0.038 0.000 1.415 90 H CA -1.573 54.450 56.048 -0.042 0.000 1.433 90 H CB 0.234 29.970 29.762 -0.042 0.000 1.544 90 H HN 0.347 nan 8.280 nan 0.000 0.503 91 P HA -0.010 nan 4.420 nan 0.000 0.258 91 P C 0.632 177.927 177.300 -0.009 0.000 1.214 91 P CA 0.076 63.163 63.100 -0.023 0.000 0.872 91 P CB 0.887 32.548 31.700 -0.066 0.000 0.890 92 R N 2.272 122.780 120.500 0.013 0.000 2.168 92 R HA -0.192 4.149 4.340 0.000 0.000 0.242 92 R C 2.044 178.350 176.300 0.010 0.000 1.123 92 R CA 2.160 58.274 56.100 0.024 0.000 0.928 92 R CB -1.276 29.037 30.300 0.022 0.000 0.873 92 R HN 0.272 nan 8.270 nan 0.000 0.434 93 V N 0.382 120.288 119.914 -0.013 0.000 2.379 93 V HA -0.181 3.940 4.120 0.000 0.000 0.245 93 V C 2.332 178.398 176.094 -0.047 0.000 1.044 93 V CA 1.784 64.069 62.300 -0.024 0.000 1.036 93 V CB -0.737 31.050 31.823 -0.059 0.000 0.664 93 V HN 0.513 nan 8.190 nan 0.000 0.453 94 A N -0.385 122.395 122.820 -0.067 0.000 2.024 94 A HA -0.161 4.160 4.320 0.000 0.000 0.220 94 A C 2.385 179.901 177.584 -0.112 0.000 1.164 94 A CA 1.998 53.982 52.037 -0.088 0.000 0.643 94 A CB -0.549 18.395 19.000 -0.093 0.000 0.806 94 A HN 0.346 nan 8.150 nan 0.000 0.451 95 V N -0.621 119.234 119.914 -0.098 0.000 2.407 95 V HA -0.149 3.972 4.120 0.000 0.000 0.245 95 V C 3.014 179.005 176.094 -0.171 0.000 1.041 95 V CA 1.608 63.814 62.300 -0.157 0.000 1.040 95 V CB -0.887 30.889 31.823 -0.078 0.000 0.671 95 V HN 0.616 nan 8.190 nan 0.000 0.455 96 A N 0.151 122.962 122.820 -0.015 0.000 1.883 96 A HA -0.195 4.126 4.320 0.000 0.000 0.217 96 A C 2.125 179.680 177.584 -0.049 0.000 1.186 96 A CA 1.948 54.046 52.037 0.101 0.000 0.624 96 A CB -0.606 18.454 19.000 0.101 0.000 0.822 96 A HN 0.515 nan 8.150 nan 0.000 0.444 97 L N -0.063 121.095 121.223 -0.109 0.000 2.275 97 L HA -0.121 4.219 4.340 0.000 0.000 0.215 97 L C 2.537 179.257 176.870 -0.250 0.000 1.119 97 L CA 1.186 55.924 54.840 -0.171 0.000 0.790 97 L CB -0.607 41.411 42.059 -0.068 0.000 0.919 97 L HN 0.310 nan 8.230 nan 0.000 0.443 98 S N -0.046 115.493 115.700 -0.268 0.000 2.442 98 S HA -0.120 4.350 4.470 0.000 0.000 0.236 98 S C 1.749 176.151 174.600 -0.330 0.000 1.007 98 S CA 1.241 59.261 58.200 -0.301 0.000 0.965 98 S CB -0.350 62.626 63.200 -0.373 0.000 0.773 98 S HN 0.317 nan 8.310 nan 0.000 0.504 99 F N 1.299 121.090 119.950 -0.265 0.000 2.146 99 F HA -0.116 4.411 4.527 0.001 0.000 0.298 99 F C 2.617 178.369 175.800 -0.079 0.000 1.096 99 F CA 1.182 59.067 58.000 -0.193 0.000 1.275 99 F CB -0.161 38.721 39.000 -0.198 0.000 1.008 99 F HN 0.292 nan 8.300 nan 0.000 0.480 100 H N 0.195 119.377 119.070 0.186 0.000 2.276 100 H HA 0.183 4.739 4.556 0.001 0.000 0.324 100 H C 1.096 176.459 175.328 0.058 0.000 1.093 100 H CA -0.028 56.085 56.048 0.109 0.000 1.539 100 H CB -1.230 28.586 29.762 0.089 0.000 1.479 100 H HN -0.050 nan 8.280 nan 0.000 0.582 101 L N 1.687 123.001 121.223 0.152 0.000 2.640 101 L HA -0.122 4.218 4.340 0.000 0.000 0.300 101 L C 0.919 177.799 176.870 0.017 0.000 1.259 101 L CA 0.262 55.141 54.840 0.064 0.000 0.879 101 L CB 0.024 42.100 42.059 0.028 0.000 1.125 101 L HN 0.203 nan 8.230 nan 0.000 0.507 102 S N 1.735 117.440 115.700 0.009 0.000 2.535 102 S HA 0.217 4.687 4.470 0.000 0.000 0.214 102 S C 0.315 174.888 174.600 -0.044 0.000 0.980 102 S CA 0.067 58.258 58.200 -0.015 0.000 0.907 102 S CB 0.132 63.329 63.200 -0.005 0.000 0.790 102 S HN 0.580 nan 8.310 nan 0.000 0.510 103 R N -0.116 120.360 120.500 -0.040 0.000 2.664 103 R HA 0.389 4.729 4.340 0.000 0.000 0.260 103 R C -2.079 174.194 176.300 -0.045 0.000 1.062 103 R CA -0.492 55.572 56.100 -0.060 0.000 0.902 103 R CB 1.407 31.675 30.300 -0.054 0.000 1.258 103 R HN 0.095 nan 8.270 nan 0.000 0.465 104 L N 2.521 123.711 121.223 -0.056 0.000 2.319 104 L HA 0.582 4.922 4.340 0.000 0.000 0.281 104 L C -0.973 175.874 176.870 -0.038 0.000 1.005 104 L CA -0.561 54.252 54.840 -0.046 0.000 0.828 104 L CB 0.968 42.990 42.059 -0.060 0.000 1.227 104 L HN 0.502 nan 8.230 nan 0.000 0.415 105 R N 5.580 126.061 120.500 -0.031 0.000 2.337 105 R HA 0.462 4.802 4.340 0.000 0.000 0.319 105 R C -2.412 173.861 176.300 -0.044 0.000 0.954 105 R CA -1.681 54.402 56.100 -0.028 0.000 0.840 105 R CB 1.239 31.527 30.300 -0.019 0.000 1.164 105 R HN 0.425 nan 8.270 nan 0.000 0.472 106 P HA 0.026 nan 4.420 nan 0.000 0.272 106 P C 0.170 177.420 177.300 -0.083 0.000 1.248 106 P CA -0.138 62.923 63.100 -0.065 0.000 0.799 106 P CB 0.715 32.386 31.700 -0.048 0.000 0.997 107 L N -1.438 119.718 121.223 -0.111 0.000 2.948 107 L HA 0.190 4.530 4.340 0.000 0.000 0.259 107 L C 0.608 177.421 176.870 -0.095 0.000 1.136 107 L CA -0.106 54.658 54.840 -0.126 0.000 0.959 107 L CB -0.191 41.733 42.059 -0.225 0.000 1.370 107 L HN 0.400 nan 8.230 nan 0.000 0.552 108 D N 0.451 120.802 120.400 -0.082 0.000 2.283 108 D HA 0.073 4.713 4.640 0.000 0.000 0.248 108 D C 1.001 177.272 176.300 -0.049 0.000 1.072 108 D CA -0.507 53.457 54.000 -0.061 0.000 0.929 108 D CB 2.657 43.424 40.800 -0.054 0.000 1.182 108 D HN -0.179 nan 8.370 nan 0.000 0.433 109 L N 0.875 122.073 121.223 -0.042 0.000 2.027 109 L HA -0.143 4.197 4.340 0.000 0.000 0.206 109 L C 2.437 179.286 176.870 -0.035 0.000 1.074 109 L CA 1.798 56.615 54.840 -0.039 0.000 0.745 109 L CB -0.855 41.182 42.059 -0.037 0.000 0.898 109 L HN 0.717 nan 8.230 nan 0.000 0.433 110 E N -0.954 119.225 120.200 -0.036 0.000 2.097 110 E HA -0.232 4.119 4.350 0.000 0.000 0.196 110 E C 1.999 178.573 176.600 -0.042 0.000 1.000 110 E CA 1.337 57.707 56.400 -0.050 0.000 0.804 110 E CB -0.423 29.266 29.700 -0.018 0.000 0.740 110 E HN 0.579 nan 8.360 nan 0.000 0.454 111 G N 0.077 108.865 108.800 -0.019 0.000 2.448 111 G HA2 -0.223 3.738 3.960 0.000 0.000 0.218 111 G HA3 -0.223 3.738 3.960 0.000 0.000 0.218 111 G C 1.413 176.315 174.900 0.003 0.000 1.135 111 G CA 0.404 45.504 45.100 -0.001 0.000 0.784 111 G HN 0.280 nan 8.290 nan 0.000 0.543 112 Q N -0.832 118.960 119.800 -0.014 0.000 2.187 112 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 112 Q C 2.060 178.065 176.000 0.008 0.000 0.957 112 Q CA 0.858 56.655 55.803 -0.010 0.000 0.857 112 Q CB -0.164 28.555 28.738 -0.031 0.000 0.929 112 Q HN 0.795 nan 8.270 nan 0.000 0.453 113 H N -0.848 118.113 119.070 -0.182 0.000 2.326 113 H HA -0.155 4.401 4.556 0.000 0.000 0.301 113 H C 1.208 176.374 175.328 -0.270 0.000 1.081 113 H CA 1.385 57.251 56.048 -0.303 0.000 1.334 113 H CB 0.300 29.750 29.762 -0.519 0.000 1.385 113 H HN 0.170 nan 8.280 nan 0.000 0.504 114 Y N 0.124 120.462 120.300 0.064 0.000 2.301 114 Y HA 0.171 4.721 4.550 0.001 0.000 0.295 114 Y C 0.969 176.871 175.900 0.002 0.000 1.126 114 Y CA 0.301 58.392 58.100 -0.016 0.000 1.154 114 Y CB 0.410 38.802 38.460 -0.113 0.000 1.075 114 Y HN 0.080 nan 8.280 nan 0.000 0.534 115 L N 1.432 122.747 121.223 0.153 0.000 2.589 115 L HA 0.256 4.596 4.340 0.000 0.000 0.244 115 L C 0.932 177.838 176.870 0.061 0.000 1.159 115 L CA -0.211 54.681 54.840 0.087 0.000 1.074 115 L CB 0.506 42.593 42.059 0.047 0.000 1.391 115 L HN 0.140 nan 8.230 nan 0.000 0.423 116 K N 0.937 121.378 120.400 0.070 0.000 2.089 116 K HA -0.149 4.172 4.320 0.000 0.000 0.210 116 K C 0.635 177.263 176.600 0.047 0.000 1.048 116 K CA 1.443 57.759 56.287 0.048 0.000 0.926 116 K CB 0.160 32.687 32.500 0.045 0.000 0.714 116 K HN 0.438 nan 8.250 nan 0.000 0.448 117 E N 0.193 120.442 120.200 0.081 0.000 2.343 117 E HA 0.151 4.501 4.350 0.000 0.000 0.288 117 E C -1.857 174.760 176.600 0.028 0.000 0.907 117 E CA -0.328 56.104 56.400 0.054 0.000 0.792 117 E CB 1.925 31.672 29.700 0.079 0.000 1.275 117 E HN -0.188 nan 8.360 nan 0.000 0.402 118 V N 6.403 126.291 119.914 -0.042 0.000 2.318 118 V HA 0.351 4.471 4.120 0.000 0.000 0.271 118 V C -2.000 173.994 176.094 -0.167 0.000 1.030 118 V CA -1.466 60.777 62.300 -0.096 0.000 0.844 118 V CB 0.899 32.679 31.823 -0.072 0.000 1.015 118 V HN 0.533 nan 8.190 nan 0.000 0.460 119 P HA 0.183 nan 4.420 nan 0.000 0.271 119 P C -0.604 176.583 177.300 -0.187 0.000 1.216 119 P CA 0.021 62.954 63.100 -0.278 0.000 0.776 119 P CB 1.597 33.030 31.700 -0.445 0.000 0.881 120 V N 4.742 124.571 119.914 -0.142 0.000 2.427 120 V HA 0.295 4.415 4.120 0.000 0.000 0.286 120 V C 0.631 176.659 176.094 -0.111 0.000 1.034 120 V CA -0.634 61.593 62.300 -0.122 0.000 0.893 120 V CB 1.192 32.952 31.823 -0.105 0.000 0.982 120 V HN 0.392 nan 8.190 nan 0.000 0.452 121 L N 4.043 125.198 121.223 -0.113 0.000 2.317 121 L HA 0.812 5.153 4.340 0.000 0.000 0.281 121 L C 0.195 177.017 176.870 -0.081 0.000 1.024 121 L CA -0.539 54.240 54.840 -0.102 0.000 0.810 121 L CB 1.791 43.775 42.059 -0.125 0.000 1.240 121 L HN 0.720 nan 8.230 nan 0.000 0.427 122 A N 3.607 126.394 122.820 -0.054 0.000 2.893 122 A HA 0.687 5.007 4.320 0.000 0.000 0.333 122 A C -2.161 175.411 177.584 -0.019 0.000 1.152 122 A CA -0.920 51.104 52.037 -0.021 0.000 0.782 122 A CB -0.347 18.655 19.000 0.004 0.000 1.108 122 A HN 0.585 nan 8.150 nan 0.000 0.469 129 T N -1.443 113.161 114.554 0.083 0.000 2.860 129 T HA 0.369 4.719 4.350 0.000 0.000 0.299 129 T C 0.904 175.620 174.700 0.026 0.000 1.045 129 T CA 0.200 62.332 62.100 0.054 0.000 1.071 129 T CB 0.749 69.646 68.868 0.048 0.000 0.985 129 T HN 0.293 nan 8.240 nan 0.000 0.537 130 E N 1.020 121.233 120.200 0.022 0.000 2.267 130 E HA -0.100 4.251 4.350 0.000 0.000 0.197 130 E C 2.369 178.962 176.600 -0.011 0.000 0.998 130 E CA 1.716 58.121 56.400 0.009 0.000 0.830 130 E CB -1.119 28.589 29.700 0.014 0.000 0.751 130 E HN 0.962 nan 8.360 nan 0.000 0.491 131 E N 1.641 121.834 120.200 -0.011 0.000 2.001 131 E HA 0.028 4.378 4.350 0.000 0.000 0.193 131 E C 2.228 178.797 176.600 -0.053 0.000 0.994 131 E CA 1.389 57.774 56.400 -0.025 0.000 0.815 131 E CB -1.021 28.670 29.700 -0.015 0.000 0.770 131 E HN 0.280 nan 8.360 nan 0.000 0.453 132 A N 1.140 123.924 122.820 -0.061 0.000 1.958 132 A HA 0.064 4.384 4.320 0.000 0.000 0.221 132 A C 2.818 180.309 177.584 -0.155 0.000 1.178 132 A CA 3.141 55.112 52.037 -0.111 0.000 0.642 132 A CB -0.980 17.950 19.000 -0.118 0.000 0.816 132 A HN 1.160 nan 8.150 nan 0.000 0.453 133 A N -0.477 122.270 122.820 -0.121 0.000 1.883 133 A HA -0.109 4.211 4.320 0.000 0.000 0.217 133 A C 2.168 179.651 177.584 -0.168 0.000 1.186 133 A CA 1.643 53.587 52.037 -0.155 0.000 0.624 133 A CB -0.591 18.360 19.000 -0.081 0.000 0.822 133 A HN 0.505 nan 8.150 nan 0.000 0.444 134 L N -0.820 120.335 121.223 -0.114 0.000 2.217 134 L HA -0.106 4.234 4.340 0.000 0.000 0.211 134 L C 2.877 179.673 176.870 -0.123 0.000 1.107 134 L CA 1.172 55.950 54.840 -0.102 0.000 0.783 134 L CB -0.311 41.710 42.059 -0.064 0.000 0.919 134 L HN 0.538 nan 8.230 nan 0.000 0.442 135 S N -0.194 115.424 115.700 -0.136 0.000 2.338 135 S HA -0.146 4.325 4.470 0.000 0.000 0.218 135 S C 1.971 176.453 174.600 -0.195 0.000 1.032 135 S CA 1.419 59.533 58.200 -0.142 0.000 0.999 135 S CB -0.103 63.016 63.200 -0.135 0.000 0.905 135 S HN 0.182 nan 8.310 nan 0.000 0.439 136 V N 2.460 122.200 119.914 -0.291 0.000 2.332 136 V HA -0.151 3.970 4.120 0.000 0.000 0.248 136 V C 2.864 178.756 176.094 -0.337 0.000 1.055 136 V CA 1.846 63.902 62.300 -0.407 0.000 1.038 136 V CB -1.484 29.880 31.823 -0.764 0.000 0.651 136 V HN 0.611 nan 8.190 nan 0.000 0.450 137 A N -0.437 122.204 122.820 -0.299 0.000 1.972 137 A HA -0.217 4.104 4.320 0.000 0.000 0.219 137 A C 2.197 179.695 177.584 -0.144 0.000 1.169 137 A CA 1.759 53.659 52.037 -0.228 0.000 0.635 137 A CB -0.414 18.469 19.000 -0.195 0.000 0.810 137 A HN 0.639 nan 8.150 nan 0.000 0.446 138 E N -0.467 119.661 120.200 -0.119 0.000 2.158 138 E HA 0.006 4.357 4.350 0.000 0.000 0.191 138 E C 2.186 178.758 176.600 -0.046 0.000 0.982 138 E CA 0.683 57.039 56.400 -0.072 0.000 0.823 138 E CB -0.171 29.493 29.700 -0.060 0.000 0.766 138 E HN 0.624 nan 8.360 nan 0.000 0.468 139 A N 0.979 123.759 122.820 -0.066 0.000 1.970 139 A HA -0.034 4.286 4.320 0.000 0.000 0.216 139 A C 1.978 179.597 177.584 0.059 0.000 1.170 139 A CA 0.586 52.621 52.037 -0.004 0.000 0.645 139 A CB -0.277 18.666 19.000 -0.095 0.000 0.816 139 A HN 0.124 nan 8.150 nan 0.000 0.447 140 L N -0.880 120.314 121.223 -0.048 0.000 2.650 140 L HA 0.066 4.406 4.340 0.000 0.000 0.235 140 L C 2.239 179.084 176.870 -0.041 0.000 1.149 140 L CA 0.156 54.966 54.840 -0.050 0.000 0.887 140 L CB -0.215 41.760 42.059 -0.140 0.000 1.021 140 L HN 0.326 nan 8.230 nan 0.000 0.441 141 R N -0.232 120.248 120.500 -0.033 0.000 2.254 141 R HA 0.032 4.372 4.340 0.000 0.000 0.195 141 R C 0.954 177.213 176.300 -0.068 0.000 0.957 141 R CA 0.553 56.627 56.100 -0.044 0.000 1.024 141 R CB 0.345 30.622 30.300 -0.039 0.000 0.952 141 R HN 0.419 nan 8.270 nan 0.000 0.484 142 E N -1.041 119.105 120.200 -0.091 0.000 2.641 142 E HA 0.145 4.495 4.350 0.000 0.000 0.224 142 E C -0.395 175.817 176.600 -0.647 0.000 0.951 142 E CA 0.021 56.239 56.400 -0.303 0.000 1.102 142 E CB 0.905 30.418 29.700 -0.311 0.000 1.091 142 E HN 0.269 nan 8.360 nan 0.000 0.507 143 H N -0.580 118.466 119.070 -0.039 0.000 2.980 143 H HA 0.397 4.953 4.556 0.000 0.000 0.367 143 H C 0.345 175.649 175.328 -0.040 0.000 1.206 143 H CA -0.669 55.359 56.048 -0.034 0.000 1.126 143 H CB 1.598 31.334 29.762 -0.043 0.000 1.838 143 H HN -0.120 nan 8.280 nan 0.000 0.552 144 R N 0.176 120.725 120.500 0.082 0.000 2.300 144 R HA 0.380 4.720 4.340 0.000 0.000 0.199 144 R C 0.266 176.570 176.300 0.006 0.000 0.920 144 R CA 0.251 56.365 56.100 0.023 0.000 1.046 144 R CB 0.694 31.002 30.300 0.013 0.000 0.984 144 R HN 0.536 nan 8.270 nan 0.000 0.493 145 A N 0.102 122.936 122.820 0.025 0.000 2.534 145 A HA 0.718 5.039 4.320 0.000 0.000 0.300 145 A C -1.228 176.341 177.584 -0.024 0.000 1.223 145 A CA -0.407 51.625 52.037 -0.008 0.000 0.666 145 A CB 1.277 20.262 19.000 -0.026 0.000 1.316 145 A HN 0.342 nan 8.150 nan 0.000 0.468 146 C N -2.018 117.258 119.300 -0.040 0.000 3.045 146 C HA 0.652 5.113 4.460 0.000 0.000 0.338 146 C C -1.715 173.243 174.990 -0.054 0.000 1.267 146 C CA -0.886 58.086 59.018 -0.077 0.000 1.177 146 C CB -0.368 27.307 27.740 -0.109 0.000 1.380 146 C HN 1.034 nan 8.230 nan 0.000 0.469 147 L N 0.926 122.096 121.223 -0.088 0.000 2.354 147 L HA 0.759 5.100 4.340 0.000 0.000 0.269 147 L C -0.640 176.173 176.870 -0.094 0.000 1.005 147 L CA -0.702 54.081 54.840 -0.094 0.000 0.819 147 L CB 1.758 43.738 42.059 -0.131 0.000 1.311 147 L HN 0.734 nan 8.230 nan 0.000 0.423 148 L N 3.387 124.561 121.223 -0.082 0.000 2.324 148 L HA 0.442 4.782 4.340 0.000 0.000 0.274 148 L C 0.114 176.927 176.870 -0.096 0.000 1.012 148 L CA -0.556 54.225 54.840 -0.097 0.000 0.859 148 L CB 1.214 43.212 42.059 -0.101 0.000 1.224 148 L HN 0.609 nan 8.230 nan 0.000 0.429 149 R N 2.864 123.279 120.500 -0.141 0.000 2.523 149 R HA 0.117 4.458 4.340 0.000 0.000 0.281 149 R C 1.010 177.259 176.300 -0.085 0.000 0.969 149 R CA 1.587 57.535 56.100 -0.253 0.000 1.093 149 R CB 0.260 30.446 30.300 -0.190 0.000 0.917 149 R HN 0.901 nan 8.270 nan 0.000 0.408 150 G N 3.028 111.688 108.800 -0.233 0.000 5.005 150 G HA2 -0.318 3.642 3.960 0.000 0.000 0.251 150 G HA3 -0.318 3.642 3.960 0.000 0.000 0.251 150 G C 0.475 175.469 174.900 0.158 0.000 1.536 150 G CA 0.192 45.352 45.100 0.100 0.000 1.060 150 G HN 0.802 nan 8.290 nan 0.000 0.683 151 H N 0.838 119.940 119.070 0.055 0.000 1.774 151 H HA 0.422 4.978 4.556 0.000 0.000 0.264 151 H C 1.745 177.050 175.328 -0.037 0.000 1.770 151 H CA 0.026 56.151 56.048 0.129 0.000 1.381 151 H CB -0.287 29.589 29.762 0.190 0.000 1.758 151 H HN 0.750 nan 8.280 nan 0.000 0.556 152 G N -0.855 107.911 108.800 -0.056 0.000 3.341 152 G HA2 0.549 4.510 3.960 0.000 0.000 0.177 152 G HA3 0.549 4.510 3.960 0.000 0.000 0.177 152 G C -1.209 173.546 174.900 -0.240 0.000 1.236 152 G CA 0.071 44.957 45.100 -0.358 0.000 0.888 152 G HN 0.738 nan 8.290 nan 0.000 0.644 153 A N -1.129 121.501 122.820 -0.317 0.000 2.414 153 A HA 0.765 5.085 4.320 0.000 0.000 0.306 153 A C -1.842 175.509 177.584 -0.387 0.000 1.054 153 A CA -0.543 51.352 52.037 -0.236 0.000 0.724 153 A CB 1.249 20.157 19.000 -0.152 0.000 1.267 153 A HN 0.373 nan 8.150 nan 0.000 0.418 154 F N 1.024 120.823 119.950 -0.253 0.000 2.458 154 F HA 0.681 5.208 4.527 0.000 0.000 0.336 154 F C 0.698 176.389 175.800 -0.182 0.000 1.114 154 F CA -0.222 57.624 58.000 -0.256 0.000 0.987 154 F CB 2.160 40.941 39.000 -0.365 0.000 1.130 154 F HN 0.746 nan 8.300 nan 0.000 0.458 155 A N 2.407 125.230 122.820 0.004 0.000 2.330 155 A HA 0.914 5.235 4.320 0.000 0.000 0.329 155 A C -1.280 176.283 177.584 -0.034 0.000 1.135 155 A CA -0.740 51.276 52.037 -0.035 0.000 0.817 155 A CB 1.356 20.310 19.000 -0.077 0.000 1.269 155 A HN 0.524 nan 8.150 nan 0.000 0.469 156 V N 0.598 120.484 119.914 -0.046 0.000 2.540 156 V HA 0.685 4.805 4.120 0.000 0.000 0.302 156 V C 0.610 176.683 176.094 -0.035 0.000 1.035 156 V CA -0.252 62.024 62.300 -0.040 0.000 0.873 156 V CB 1.722 33.518 31.823 -0.045 0.000 0.992 156 V HN 1.193 nan 8.190 nan 0.000 0.428 157 G N 2.850 111.648 108.800 -0.003 0.000 2.368 157 G HA2 0.598 4.558 3.960 0.000 0.000 0.320 157 G HA3 0.598 4.558 3.960 0.000 0.000 0.320 157 G C -0.001 174.915 174.900 0.026 0.000 1.158 157 G CA -0.367 44.731 45.100 -0.003 0.000 0.912 157 G HN 0.702 nan 8.290 nan 0.000 0.456 158 L N 1.036 122.265 121.223 0.009 0.000 2.638 158 L HA 0.277 4.617 4.340 0.000 0.000 0.232 158 L C 1.249 178.135 176.870 0.028 0.000 1.099 158 L CA -0.144 54.711 54.840 0.025 0.000 0.883 158 L CB 0.029 42.096 42.059 0.014 0.000 1.136 158 L HN 0.274 nan 8.230 nan 0.000 0.492 159 K N 0.636 121.047 120.400 0.019 0.000 2.469 159 K HA -0.107 4.213 4.320 0.000 0.000 0.274 159 K C 1.126 177.745 176.600 0.033 0.000 0.983 159 K CA 0.171 56.471 56.287 0.021 0.000 0.974 159 K CB 0.693 33.202 32.500 0.014 0.000 0.913 159 K HN -0.123 nan 8.250 nan 0.000 0.493 160 E N 2.112 122.330 120.200 0.030 0.000 2.051 160 E HA -0.065 4.285 4.350 0.000 0.000 0.192 160 E C -0.264 176.360 176.600 0.039 0.000 0.991 160 E CA 1.242 57.661 56.400 0.032 0.000 0.799 160 E CB -0.025 29.691 29.700 0.027 0.000 0.748 160 E HN 0.630 nan 8.360 nan 0.000 0.449 161 A N 2.048 124.891 122.820 0.038 0.000 2.489 161 A HA 0.093 4.414 4.320 0.000 0.000 0.289 161 A C -1.497 176.124 177.584 0.063 0.000 1.216 161 A CA -0.747 51.318 52.037 0.046 0.000 0.883 161 A CB -0.262 18.762 19.000 0.040 0.000 1.110 161 A HN 0.205 nan 8.150 nan 0.000 0.523 162 P HA -0.260 nan 4.420 nan 0.000 0.218 162 P C 0.653 178.030 177.300 0.127 0.000 1.152 162 P CA 1.820 64.990 63.100 0.116 0.000 0.857 162 P CB 0.279 32.065 31.700 0.144 0.000 0.787 163 E N 0.616 120.886 120.200 0.115 0.000 2.077 163 E HA -0.160 4.190 4.350 0.000 0.000 0.193 163 E C 2.120 178.753 176.600 0.056 0.000 0.989 163 E CA 1.163 57.625 56.400 0.103 0.000 0.800 163 E CB -0.926 28.826 29.700 0.087 0.000 0.746 163 E HN 0.461 nan 8.360 nan 0.000 0.452 164 E N 0.351 120.578 120.200 0.046 0.000 2.208 164 E HA -0.053 4.297 4.350 0.000 0.000 0.193 164 E C 1.977 178.588 176.600 0.017 0.000 0.988 164 E CA 0.798 57.214 56.400 0.026 0.000 0.828 164 E CB -0.079 29.635 29.700 0.023 0.000 0.763 164 E HN 0.304 nan 8.360 nan 0.000 0.478 165 A N 1.043 123.883 122.820 0.033 0.000 1.970 165 A HA -0.086 4.235 4.320 0.000 0.000 0.216 165 A C 2.100 179.698 177.584 0.024 0.000 1.170 165 A CA 0.558 52.614 52.037 0.031 0.000 0.645 165 A CB -0.269 18.767 19.000 0.060 0.000 0.816 165 A HN 0.195 nan 8.150 nan 0.000 0.447 166 L N -0.420 120.818 121.223 0.025 0.000 2.109 166 L HA 0.024 4.364 4.340 0.000 0.000 0.207 166 L C 2.067 178.925 176.870 -0.020 0.000 1.086 166 L CA 1.469 56.298 54.840 -0.018 0.000 0.760 166 L CB -0.284 41.721 42.059 -0.091 0.000 0.910 166 L HN 0.355 nan 8.230 nan 0.000 0.437 167 L N -0.774 120.445 121.223 -0.005 0.000 2.291 167 L HA -0.125 4.215 4.340 0.000 0.000 0.214 167 L C 2.401 179.298 176.870 0.045 0.000 1.120 167 L CA 1.024 55.886 54.840 0.037 0.000 0.799 167 L CB -0.328 41.741 42.059 0.016 0.000 0.925 167 L HN 0.473 nan 8.230 nan 0.000 0.446 168 E N 0.358 120.548 120.200 -0.018 0.000 2.046 168 E HA -0.181 4.170 4.350 0.000 0.000 0.190 168 E C 2.239 178.770 176.600 -0.116 0.000 0.982 168 E CA 1.018 57.365 56.400 -0.089 0.000 0.800 168 E CB 0.115 29.760 29.700 -0.092 0.000 0.756 168 E HN 0.418 nan 8.360 nan 0.000 0.449 169 A N 0.832 123.614 122.820 -0.065 0.000 1.851 169 A HA -0.247 4.073 4.320 0.000 0.000 0.216 169 A C 2.120 179.645 177.584 -0.098 0.000 1.195 169 A CA 1.786 53.781 52.037 -0.070 0.000 0.622 169 A CB -1.271 17.716 19.000 -0.022 0.000 0.831 169 A HN 0.627 nan 8.150 nan 0.000 0.444 170 Y N 0.855 121.058 120.300 -0.162 0.000 2.151 170 Y HA -0.163 4.387 4.550 0.001 0.000 0.284 170 Y C 2.345 178.154 175.900 -0.152 0.000 1.166 170 Y CA 1.813 59.801 58.100 -0.186 0.000 1.163 170 Y CB -0.779 37.545 38.460 -0.226 0.000 0.974 170 Y HN 0.207 nan 8.280 nan 0.000 0.511 171 G N 0.783 109.329 108.800 -0.423 0.000 2.418 171 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 171 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 171 G C 1.689 176.360 174.900 -0.383 0.000 1.158 171 G CA 1.170 45.994 45.100 -0.459 0.000 0.771 171 G HN 0.484 nan 8.290 nan 0.000 0.545 172 L N -0.562 120.478 121.223 -0.305 0.000 2.046 172 L HA -0.107 4.233 4.340 0.000 0.000 0.208 172 L C 2.851 179.598 176.870 -0.204 0.000 1.077 172 L CA 1.552 56.250 54.840 -0.237 0.000 0.747 172 L CB -0.326 41.612 42.059 -0.201 0.000 0.896 172 L HN 0.296 nan 8.230 nan 0.000 0.432 173 M N -0.484 118.974 119.600 -0.237 0.000 2.108 173 M HA -0.208 4.272 4.480 0.000 0.000 0.261 173 M C 2.195 178.357 176.300 -0.230 0.000 1.066 173 M CA 2.065 57.240 55.300 -0.208 0.000 1.107 173 M CB -0.598 31.878 32.600 -0.207 0.000 1.356 173 M HN 0.014 nan 8.290 nan 0.000 0.406 174 T N -0.027 114.319 114.554 -0.346 0.000 2.746 174 T HA -0.130 4.220 4.350 0.000 0.000 0.267 174 T C 1.598 176.186 174.700 -0.187 0.000 1.039 174 T CA 2.062 63.977 62.100 -0.308 0.000 1.142 174 T CB -0.408 68.182 68.868 -0.463 0.000 0.866 174 T HN 0.536 nan 8.240 nan 0.000 0.444 175 T N 2.396 116.851 114.554 -0.165 0.000 2.777 175 T HA -0.028 4.323 4.350 0.000 0.000 0.266 175 T C 1.847 176.500 174.700 -0.078 0.000 1.040 175 T CA 0.844 62.892 62.100 -0.088 0.000 1.141 175 T CB -0.419 68.430 68.868 -0.031 0.000 0.868 175 T HN 0.177 nan 8.240 nan 0.000 0.444 176 L N 1.847 123.015 121.223 -0.093 0.000 2.042 176 L HA -0.053 4.288 4.340 0.000 0.000 0.210 176 L C 2.271 179.087 176.870 -0.090 0.000 1.076 176 L CA 1.967 56.757 54.840 -0.083 0.000 0.749 176 L CB -0.822 41.183 42.059 -0.090 0.000 0.893 176 L HN 0.097 nan 8.230 nan 0.000 0.432 177 E N -0.242 119.897 120.200 -0.101 0.000 2.152 177 E HA -0.224 4.126 4.350 0.000 0.000 0.192 177 E C 2.127 178.667 176.600 -0.100 0.000 0.983 177 E CA 1.393 57.735 56.400 -0.096 0.000 0.818 177 E CB -0.184 29.462 29.700 -0.090 0.000 0.758 177 E HN 0.698 nan 8.360 nan 0.000 0.467 178 E N -0.461 119.684 120.200 -0.092 0.000 2.015 178 E HA -0.153 4.197 4.350 0.000 0.000 0.191 178 E C 1.988 178.530 176.600 -0.096 0.000 0.991 178 E CA 1.370 57.719 56.400 -0.086 0.000 0.802 178 E CB -0.139 29.522 29.700 -0.065 0.000 0.759 178 E HN 0.180 nan 8.360 nan 0.000 0.447 179 S N 0.556 116.207 115.700 -0.082 0.000 2.359 179 S HA -0.243 4.227 4.470 0.000 0.000 0.223 179 S C 2.062 176.602 174.600 -0.101 0.000 1.039 179 S CA 1.285 59.435 58.200 -0.082 0.000 1.042 179 S CB -0.435 62.727 63.200 -0.064 0.000 0.915 179 S HN 0.505 nan 8.310 nan 0.000 0.439 180 A N 1.105 123.863 122.820 -0.102 0.000 1.978 180 A HA -0.185 4.136 4.320 0.000 0.000 0.220 180 A C 2.118 179.610 177.584 -0.153 0.000 1.170 180 A CA 1.410 53.384 52.037 -0.105 0.000 0.636 180 A CB -0.523 18.420 19.000 -0.095 0.000 0.810 180 A HN 0.578 nan 8.150 nan 0.000 0.448 181 Q N -0.686 118.987 119.800 -0.213 0.000 2.083 181 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 181 Q C 2.051 177.765 176.000 -0.477 0.000 0.969 181 Q CA 1.301 56.855 55.803 -0.415 0.000 0.838 181 Q CB -0.256 28.242 28.738 -0.399 0.000 0.900 181 Q HN 0.748 nan 8.270 nan 0.000 0.436 182 I N 0.934 121.361 120.570 -0.239 0.000 2.361 182 I HA -0.278 3.893 4.170 0.000 0.000 0.251 182 I C 2.197 178.285 176.117 -0.048 0.000 1.133 182 I CA 0.867 62.100 61.300 -0.111 0.000 1.413 182 I CB -0.290 37.667 38.000 -0.073 0.000 1.073 182 I HN 0.191 nan 8.210 nan 0.000 0.424 183 L N -0.041 121.134 121.223 -0.081 0.000 1.955 183 L HA -0.258 4.082 4.340 0.000 0.000 0.213 183 L C 2.625 179.565 176.870 0.116 0.000 1.072 183 L CA 1.277 56.116 54.840 -0.001 0.000 0.755 183 L CB -0.821 41.225 42.059 -0.022 0.000 0.888 183 L HN 0.235 nan 8.230 nan 0.000 0.432 184 L N -0.532 120.697 121.223 0.011 0.000 1.965 184 L HA -0.339 4.001 4.340 0.000 0.000 0.226 184 L C 2.524 179.528 176.870 0.223 0.000 1.083 184 L CA 2.051 56.932 54.840 0.069 0.000 0.790 184 L CB -0.873 41.160 42.059 -0.042 0.000 0.898 184 L HN 0.130 nan 8.230 nan 0.000 0.439 185 Y N -1.277 119.094 120.300 0.118 0.000 2.102 185 Y HA -0.401 4.149 4.550 0.000 0.000 0.280 185 Y C 2.822 178.826 175.900 0.173 0.000 1.178 185 Y CA 1.238 59.414 58.100 0.128 0.000 1.146 185 Y CB -0.807 37.710 38.460 0.095 0.000 0.968 185 Y HN 0.542 nan 8.280 nan 0.000 0.504 186 H N 1.420 120.620 119.070 0.216 0.000 2.387 186 H HA -0.205 4.351 4.556 0.001 0.000 0.299 186 H C 2.356 177.797 175.328 0.188 0.000 1.099 186 H CA 2.022 58.157 56.048 0.144 0.000 1.315 186 H CB -0.212 29.588 29.762 0.063 0.000 1.380 186 H HN 0.306 nan 8.280 nan 0.000 0.513 187 R N 0.404 120.989 120.500 0.142 0.000 2.057 187 R HA -0.026 4.315 4.340 0.000 0.000 0.229 187 R C 2.997 179.346 176.300 0.081 0.000 1.136 187 R CA 1.254 57.383 56.100 0.048 0.000 0.952 187 R CB -0.213 30.174 30.300 0.146 0.000 0.848 187 R HN 0.314 nan 8.270 nan 0.000 0.430 188 L N -0.077 121.240 121.223 0.157 0.000 2.021 188 L HA -0.296 4.044 4.340 0.000 0.000 0.215 188 L C 2.587 179.531 176.870 0.124 0.000 1.074 188 L CA 1.820 56.743 54.840 0.138 0.000 0.760 188 L CB -0.930 41.239 42.059 0.184 0.000 0.889 188 L HN 0.501 nan 8.230 nan 0.000 0.433 189 W N 1.467 122.764 121.300 -0.005 0.000 2.380 189 W HA -0.225 4.436 4.660 0.001 0.000 0.317 189 W C 2.503 178.984 176.519 -0.062 0.000 1.196 189 W CA 2.005 59.332 57.345 -0.029 0.000 1.307 189 W CB -0.641 28.809 29.460 -0.017 0.000 1.157 189 W HN 0.306 nan 8.180 nan 0.000 0.483 190 Q N 0.159 120.144 119.800 0.309 0.000 1.895 190 Q HA -0.162 4.178 4.340 0.000 0.000 0.217 190 Q C 2.461 178.451 176.000 -0.017 0.000 1.003 190 Q CA 3.020 58.905 55.803 0.136 0.000 0.871 190 Q CB -1.295 27.402 28.738 -0.069 0.000 0.941 190 Q HN 0.221 nan 8.270 nan 0.000 0.421 191 G N 0.498 109.283 108.800 -0.024 0.000 2.581 191 G HA2 -0.196 3.765 3.960 0.000 0.000 0.223 191 G HA3 -0.196 3.765 3.960 0.000 0.000 0.223 191 G C 0.544 175.413 174.900 -0.052 0.000 1.094 191 G CA 0.855 45.939 45.100 -0.027 0.000 0.736 191 G HN 0.628 nan 8.290 nan 0.000 0.588 192 A N 0.000 122.767 122.820 -0.088 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 51.961 52.037 -0.126 0.000 0.836 192 A CB 0.000 18.899 19.000 -0.168 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486