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 3c6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.283 176.300 -0.028 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 0.910 121.437 120.570 -0.072 0.000 2.533 2 I HA 0.160 4.325 4.170 -0.008 0.000 0.284 2 I C 0.236 176.342 176.117 -0.018 0.000 1.109 2 I CA -0.459 60.774 61.300 -0.112 0.000 1.412 2 I CB 1.015 38.796 38.000 -0.366 0.000 1.396 2 I HN 0.179 nan 8.210 nan 0.000 0.543 3 V N 7.832 127.748 119.914 0.003 0.000 2.407 3 V HA 0.302 4.417 4.120 -0.008 0.000 0.278 3 V C 0.309 176.441 176.094 0.063 0.000 1.037 3 V CA -0.547 61.778 62.300 0.041 0.000 0.900 3 V CB 1.242 33.087 31.823 0.036 0.000 0.983 3 V HN 0.551 nan 8.190 nan 0.000 0.459 4 M N 3.919 123.575 119.600 0.093 0.000 2.101 4 M HA 0.392 4.867 4.480 -0.008 0.000 0.340 4 M C -0.147 176.223 176.300 0.117 0.000 1.057 4 M CA -0.109 55.261 55.300 0.116 0.000 0.984 4 M CB 1.112 33.785 32.600 0.122 0.000 1.560 4 M HN 0.525 nan 8.290 nan 0.000 0.435 5 T N 4.876 119.498 114.554 0.114 0.000 2.770 5 T HA 0.588 4.933 4.350 -0.008 0.000 0.283 5 T C -0.149 174.626 174.700 0.125 0.000 0.988 5 T CA -0.657 61.505 62.100 0.103 0.000 0.957 5 T CB 1.091 70.005 68.868 0.078 0.000 0.930 5 T HN 0.662 nan 8.240 nan 0.000 0.443 6 Q N 1.770 121.645 119.800 0.124 0.000 2.345 6 Q HA 0.775 5.110 4.340 -0.008 0.000 0.275 6 Q C -1.132 174.921 176.000 0.089 0.000 1.063 6 Q CA -1.316 54.570 55.803 0.138 0.000 0.819 6 Q CB 1.837 30.697 28.738 0.204 0.000 1.356 6 Q HN 0.600 nan 8.270 nan 0.000 0.418 7 A N 1.441 124.310 122.820 0.082 0.000 2.445 7 A HA 0.481 4.796 4.320 -0.008 0.000 0.242 7 A C 1.147 178.717 177.584 -0.023 0.000 1.075 7 A CA 0.358 52.425 52.037 0.050 0.000 0.777 7 A CB 0.287 19.332 19.000 0.075 0.000 1.013 7 A HN 1.076 nan 8.150 nan 0.000 0.493 8 A N 1.745 124.505 122.820 -0.099 0.000 1.972 8 A HA 0.246 4.561 4.320 -0.008 0.000 0.219 8 A C 0.437 177.593 177.584 -0.713 0.000 1.169 8 A CA 1.106 52.886 52.037 -0.428 0.000 0.635 8 A CB -0.324 18.363 19.000 -0.522 0.000 0.810 8 A HN 0.718 nan 8.150 nan 0.000 0.446 9 F N -1.721 118.258 119.950 0.049 0.000 2.613 9 F HA 0.490 5.012 4.527 -0.008 0.000 0.314 9 F C 0.333 176.159 175.800 0.043 0.000 1.075 9 F CA -0.409 57.619 58.000 0.047 0.000 0.945 9 F CB 1.983 41.006 39.000 0.039 0.000 1.310 9 F HN -0.023 nan 8.300 nan 0.000 0.467 10 S N 1.165 117.021 115.700 0.261 0.000 2.501 10 S HA 0.456 4.921 4.470 -0.008 0.000 0.301 10 S C -0.884 173.798 174.600 0.137 0.000 1.096 10 S CA -1.143 57.145 58.200 0.147 0.000 1.063 10 S CB 1.063 64.316 63.200 0.088 0.000 1.042 10 S HN 0.593 nan 8.310 nan 0.000 0.494 11 N N 1.923 120.676 118.700 0.088 0.000 2.292 11 N HA 0.150 4.885 4.740 -0.008 0.000 0.258 11 N C -2.846 172.705 175.510 0.068 0.000 1.261 11 N CA -0.982 52.106 53.050 0.062 0.000 0.845 11 N CB -1.178 37.334 38.487 0.041 0.000 1.064 11 N HN 0.370 nan 8.380 nan 0.000 0.471 12 P HA -0.027 nan 4.420 nan 0.000 0.265 12 P C -0.328 177.012 177.300 0.067 0.000 1.187 12 P CA -0.239 62.923 63.100 0.102 0.000 0.766 12 P CB 0.554 32.342 31.700 0.147 0.000 0.820 13 V N 4.024 123.969 119.914 0.052 0.000 2.417 13 V HA 0.237 4.352 4.120 -0.008 0.000 0.291 13 V C -0.170 175.925 176.094 0.001 0.000 1.024 13 V CA -0.304 62.005 62.300 0.014 0.000 0.861 13 V CB 1.203 33.018 31.823 -0.013 0.000 0.985 13 V HN 0.525 nan 8.190 nan 0.000 0.436 14 T N 8.057 122.606 114.554 -0.009 0.000 2.908 14 T HA 0.211 4.556 4.350 -0.008 0.000 0.301 14 T C 0.310 174.985 174.700 -0.041 0.000 1.019 14 T CA 0.154 62.239 62.100 -0.026 0.000 1.152 14 T CB 0.116 68.972 68.868 -0.021 0.000 0.966 14 T HN 0.606 nan 8.240 nan 0.000 0.540 15 L N 2.611 123.801 121.223 -0.054 0.000 2.605 15 L HA 0.141 4.476 4.340 -0.008 0.000 0.296 15 L C 1.699 178.539 176.870 -0.050 0.000 1.255 15 L CA 1.064 55.871 54.840 -0.055 0.000 0.879 15 L CB -0.094 41.928 42.059 -0.063 0.000 1.124 15 L HN 1.065 nan 8.230 nan 0.000 0.507 16 G N 0.994 109.761 108.800 -0.054 0.000 2.189 16 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.267 16 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.267 16 G C 0.279 175.144 174.900 -0.058 0.000 0.975 16 G CA 0.563 45.631 45.100 -0.054 0.000 0.644 16 G HN 0.888 nan 8.290 nan 0.000 0.537 17 T N -2.795 111.723 114.554 -0.060 0.000 2.905 17 T HA 0.735 5.080 4.350 -0.008 0.000 0.283 17 T C 0.272 174.923 174.700 -0.083 0.000 1.031 17 T CA 0.388 62.451 62.100 -0.062 0.000 1.002 17 T CB 1.946 70.786 68.868 -0.046 0.000 1.200 17 T HN 0.796 nan 8.240 nan 0.000 0.560 18 S N -0.014 115.638 115.700 -0.081 0.000 2.523 18 S HA 0.614 5.079 4.470 -0.008 0.000 0.275 18 S C -0.087 174.451 174.600 -0.102 0.000 1.281 18 S CA -0.535 57.604 58.200 -0.102 0.000 1.050 18 S CB -0.596 62.554 63.200 -0.084 0.000 0.937 18 S HN 1.066 nan 8.310 nan 0.000 0.492 19 A N 3.538 126.272 122.820 -0.142 0.000 2.337 19 A HA 0.796 5.111 4.320 -0.008 0.000 0.331 19 A C -0.309 177.174 177.584 -0.168 0.000 1.137 19 A CA -0.666 51.284 52.037 -0.144 0.000 0.807 19 A CB 1.641 20.536 19.000 -0.175 0.000 1.250 19 A HN 0.739 nan 8.150 nan 0.000 0.468 20 S N 0.802 116.417 115.700 -0.141 0.000 2.571 20 S HA 0.688 5.153 4.470 -0.008 0.000 0.284 20 S C -1.273 173.250 174.600 -0.129 0.000 1.128 20 S CA -0.423 57.696 58.200 -0.136 0.000 0.970 20 S CB 0.363 63.517 63.200 -0.077 0.000 1.039 20 S HN 0.538 nan 8.310 nan 0.000 0.485 21 I N 3.514 123.977 120.570 -0.178 0.000 2.447 21 I HA 0.358 4.523 4.170 -0.008 0.000 0.287 21 I C -0.033 176.109 176.117 0.041 0.000 1.023 21 I CA -0.412 60.814 61.300 -0.123 0.000 1.083 21 I CB 2.234 40.062 38.000 -0.286 0.000 1.245 21 I HN 0.459 nan 8.210 nan 0.000 0.434 22 S N 4.288 120.082 115.700 0.156 0.000 2.585 22 S HA 0.527 4.992 4.470 -0.008 0.000 0.277 22 S C -0.711 174.130 174.600 0.402 0.000 1.241 22 S CA -0.509 57.843 58.200 0.253 0.000 1.041 22 S CB 1.693 64.980 63.200 0.144 0.000 0.987 22 S HN 0.731 nan 8.310 nan 0.000 0.512 23 c N 3.171 122.036 118.600 0.442 0.000 2.888 23 c HA 0.836 5.401 4.570 -0.008 0.000 0.308 23 c C -1.195 173.047 174.090 0.253 0.000 1.213 23 c CA -0.749 55.800 56.329 0.368 0.000 1.461 23 c CB 1.030 43.726 42.510 0.309 0.000 1.934 23 c HN 1.114 nan 8.230 nan 0.000 0.474 24 R N 2.683 123.283 120.500 0.167 0.000 2.808 24 R HA 0.830 5.165 4.340 -0.008 0.000 0.272 24 R C -1.199 175.187 176.300 0.144 0.000 0.995 24 R CA -0.356 55.767 56.100 0.038 0.000 0.917 24 R CB 1.729 32.005 30.300 -0.039 0.000 1.217 24 R HN 0.606 nan 8.270 nan 0.000 0.471 25 S N -0.131 115.643 115.700 0.124 0.000 2.513 25 S HA 0.183 4.648 4.470 -0.008 0.000 0.299 25 S C 0.562 175.191 174.600 0.050 0.000 1.087 25 S CA -0.552 57.738 58.200 0.151 0.000 1.012 25 S CB 1.588 64.962 63.200 0.290 0.000 1.044 25 S HN 0.726 nan 8.310 nan 0.000 0.485 26 S N 2.405 118.121 115.700 0.026 0.000 2.660 26 S HA 0.045 4.510 4.470 -0.008 0.000 0.223 26 S C 1.003 175.596 174.600 -0.011 0.000 0.963 26 S CA 0.679 58.880 58.200 0.001 0.000 0.932 26 S CB -0.424 62.774 63.200 -0.003 0.000 0.775 26 S HN 0.874 nan 8.310 nan 0.000 0.531 27 S N 0.166 115.907 115.700 0.069 0.000 2.617 27 S HA 0.083 4.548 4.470 -0.008 0.000 0.278 27 S C 0.770 175.395 174.600 0.042 0.000 1.082 27 S CA 0.227 58.453 58.200 0.045 0.000 1.228 27 S CB -0.249 62.971 63.200 0.033 0.000 1.130 27 S HN 0.525 nan 8.310 nan 0.000 0.621 28 D N 1.248 121.685 120.400 0.063 0.000 2.339 28 D HA 0.405 5.040 4.640 -0.008 0.000 0.217 28 D C 1.503 177.808 176.300 0.008 0.000 1.050 28 D CA 0.854 54.881 54.000 0.046 0.000 0.856 28 D CB -0.094 40.754 40.800 0.080 0.000 0.922 28 D HN 0.688 nan 8.370 nan 0.000 0.518 29 G N 0.056 108.857 108.800 0.001 0.000 2.254 29 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.225 29 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.225 29 G C 0.156 175.002 174.900 -0.090 0.000 1.003 29 G CA -0.004 45.076 45.100 -0.034 0.000 0.622 29 G HN 0.385 nan 8.290 nan 0.000 0.507 30 I N 2.346 122.818 120.570 -0.164 0.000 2.428 30 I HA 0.403 4.568 4.170 -0.008 0.000 0.289 30 I C 0.199 176.116 176.117 -0.333 0.000 1.019 30 I CA -0.172 60.879 61.300 -0.414 0.000 1.351 30 I CB 1.526 38.974 38.000 -0.920 0.000 1.412 30 I HN 0.021 nan 8.210 nan 0.000 0.513 31 T N 5.634 120.004 114.554 -0.307 0.000 2.743 31 T HA 0.302 4.647 4.350 -0.008 0.000 0.292 31 T C -0.379 174.187 174.700 -0.224 0.000 0.972 31 T CA -0.215 61.811 62.100 -0.123 0.000 0.967 31 T CB 0.133 68.996 68.868 -0.009 0.000 0.926 31 T HN 0.214 nan 8.240 nan 0.000 0.459 32 Y N 3.590 123.905 120.300 0.026 0.000 2.767 32 Y HA 0.344 4.889 4.550 -0.009 0.000 0.354 32 Y C 0.247 176.231 175.900 0.140 0.000 1.292 32 Y CA -0.702 57.496 58.100 0.164 0.000 1.749 32 Y CB 0.118 38.728 38.460 0.250 0.000 1.841 32 Y HN 0.330 nan 8.280 nan 0.000 0.454 33 L N 2.287 123.459 121.223 -0.085 0.000 2.329 33 L HA 0.521 4.856 4.340 -0.008 0.000 0.279 33 L C -1.648 175.005 176.870 -0.360 0.000 1.014 33 L CA -0.739 53.912 54.840 -0.314 0.000 0.814 33 L CB 1.266 42.816 42.059 -0.850 0.000 1.257 33 L HN 0.246 nan 8.230 nan 0.000 0.424 34 Y N 2.564 122.644 120.300 -0.368 0.000 2.512 34 Y HA 0.425 4.970 4.550 -0.008 0.000 0.348 34 Y C -0.940 174.705 175.900 -0.427 0.000 0.990 34 Y CA -0.713 57.210 58.100 -0.294 0.000 1.033 34 Y CB 1.797 40.143 38.460 -0.190 0.000 1.259 34 Y HN 0.523 nan 8.280 nan 0.000 0.461 35 W N 2.175 123.413 121.300 -0.103 0.000 2.587 35 W HA 0.642 5.296 4.660 -0.009 0.000 0.324 35 W C -1.467 174.897 176.519 -0.260 0.000 1.040 35 W CA -0.720 56.605 57.345 -0.033 0.000 1.222 35 W CB 1.288 30.770 29.460 0.036 0.000 1.381 35 W HN 0.346 nan 8.180 nan 0.000 0.483 36 Y N 3.034 123.586 120.300 0.420 0.000 2.429 36 Y HA 0.583 5.128 4.550 -0.009 0.000 0.342 36 Y C -0.425 175.516 175.900 0.069 0.000 1.004 36 Y CA -1.349 56.867 58.100 0.193 0.000 1.075 36 Y CB 1.516 40.075 38.460 0.165 0.000 1.214 36 Y HN 0.119 nan 8.280 nan 0.000 0.455 37 L N 3.259 124.362 121.223 -0.201 0.000 2.313 37 L HA 0.466 4.801 4.340 -0.008 0.000 0.283 37 L C -0.775 175.867 176.870 -0.380 0.000 1.013 37 L CA -0.684 53.840 54.840 -0.527 0.000 0.816 37 L CB 1.610 43.205 42.059 -0.772 0.000 1.236 37 L HN 0.736 nan 8.230 nan 0.000 0.419 38 Q N 4.674 124.379 119.800 -0.159 0.000 2.425 38 Q HA 0.342 4.677 4.340 -0.008 0.000 0.254 38 Q C -0.826 175.148 176.000 -0.045 0.000 1.032 38 Q CA -0.531 55.259 55.803 -0.023 0.000 0.798 38 Q CB 0.787 29.618 28.738 0.155 0.000 1.210 38 Q HN 0.613 nan 8.270 nan 0.000 0.491 39 K N 3.514 123.912 120.400 -0.004 0.000 2.219 39 K HA 0.281 4.596 4.320 -0.008 0.000 0.258 39 K C -2.402 174.214 176.600 0.027 0.000 1.008 39 K CA -1.661 54.636 56.287 0.016 0.000 0.928 39 K CB 0.325 32.860 32.500 0.059 0.000 0.983 39 K HN 0.406 nan 8.250 nan 0.000 0.484 40 P HA -0.017 nan 4.420 nan 0.000 0.267 40 P C 0.251 177.567 177.300 0.026 0.000 1.205 40 P CA 0.662 63.781 63.100 0.032 0.000 0.765 40 P CB 0.555 32.273 31.700 0.031 0.000 0.828 41 G N 1.446 110.262 108.800 0.028 0.000 2.155 41 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.257 41 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.257 41 G C 0.049 174.958 174.900 0.015 0.000 0.983 41 G CA -0.147 44.965 45.100 0.019 0.000 0.676 41 G HN 0.570 nan 8.290 nan 0.000 0.528 42 Q N -0.449 119.364 119.800 0.022 0.000 2.445 42 Q HA 0.667 5.002 4.340 -0.008 0.000 0.281 42 Q C 0.464 176.476 176.000 0.019 0.000 1.101 42 Q CA -0.173 55.645 55.803 0.026 0.000 0.833 42 Q CB 1.805 30.575 28.738 0.053 0.000 1.416 42 Q HN 0.567 nan 8.270 nan 0.000 0.451 43 S N 0.163 115.873 115.700 0.018 0.000 2.652 43 S HA 0.521 4.986 4.470 -0.008 0.000 0.270 43 S C -2.475 172.133 174.600 0.013 0.000 1.243 43 S CA -1.173 57.021 58.200 -0.010 0.000 0.999 43 S CB 0.645 63.833 63.200 -0.020 0.000 0.973 43 S HN 0.234 nan 8.310 nan 0.000 0.544 44 P HA 0.228 nan 4.420 nan 0.000 0.269 44 P C -0.697 176.648 177.300 0.074 0.000 1.215 44 P CA 0.025 63.100 63.100 -0.041 0.000 0.780 44 P CB 0.169 31.747 31.700 -0.203 0.000 0.898 45 H N 0.657 119.808 119.070 0.135 0.000 2.895 45 H HA 0.431 4.982 4.556 -0.008 0.000 0.373 45 H C -1.051 174.446 175.328 0.281 0.000 1.174 45 H CA -1.337 54.809 56.048 0.163 0.000 1.144 45 H CB 0.858 30.655 29.762 0.058 0.000 1.793 45 H HN 0.195 nan 8.280 nan 0.000 0.551 46 L N 2.626 124.074 121.223 0.376 0.000 2.455 46 L HA 0.008 4.343 4.340 -0.008 0.000 0.272 46 L C 0.314 177.238 176.870 0.089 0.000 1.174 46 L CA 0.139 55.054 54.840 0.126 0.000 0.869 46 L CB 0.089 42.230 42.059 0.136 0.000 1.130 46 L HN 0.764 nan 8.230 nan 0.000 0.474 47 L N 4.761 125.960 121.223 -0.039 0.000 2.435 47 L HA 0.331 4.666 4.340 -0.008 0.000 0.195 47 L C -0.101 176.787 176.870 0.030 0.000 1.072 47 L CA 0.329 55.161 54.840 -0.014 0.000 0.833 47 L CB 0.510 42.546 42.059 -0.039 0.000 1.081 47 L HN 0.468 nan 8.230 nan 0.000 0.485 48 I N -0.159 120.448 120.570 0.062 0.000 2.619 48 I HA 0.256 4.421 4.170 -0.008 0.000 0.292 48 I C -1.033 175.071 176.117 -0.023 0.000 1.100 48 I CA -0.559 60.775 61.300 0.056 0.000 1.043 48 I CB 1.674 39.773 38.000 0.165 0.000 1.239 48 I HN 0.048 nan 8.210 nan 0.000 0.420 49 Y N 1.716 121.849 120.300 -0.279 0.000 2.570 49 Y HA 0.568 5.114 4.550 -0.007 0.000 0.345 49 Y C 0.371 175.915 175.900 -0.594 0.000 1.014 49 Y CA -1.398 56.299 58.100 -0.672 0.000 1.063 49 Y CB 0.631 38.764 38.460 -0.544 0.000 1.272 49 Y HN 0.701 nan 8.280 nan 0.000 0.477 50 H N 2.350 120.910 119.070 -0.850 0.000 2.713 50 H HA -0.236 4.315 4.556 -0.007 0.000 0.311 50 H C 0.640 175.682 175.328 -0.476 0.000 1.175 50 H CA 0.495 56.178 56.048 -0.608 0.000 1.143 50 H CB -0.679 28.826 29.762 -0.429 0.000 1.434 50 H HN 0.872 nan 8.280 nan 0.000 0.418 51 L N -1.028 119.999 121.223 -0.328 0.000 3.015 51 L HA -0.386 3.949 4.340 -0.008 0.000 0.389 51 L C 1.401 178.224 176.870 -0.078 0.000 0.737 51 L CA 2.873 57.604 54.840 -0.181 0.000 3.213 51 L CB -1.617 40.374 42.059 -0.112 0.000 0.600 51 L HN 0.559 nan 8.230 nan 0.000 0.774 52 S N -2.076 113.532 115.700 -0.152 0.000 2.817 52 S HA 0.428 4.893 4.470 -0.008 0.000 0.262 52 S C 0.224 174.708 174.600 -0.193 0.000 1.051 52 S CA -0.159 57.977 58.200 -0.106 0.000 1.185 52 S CB -0.119 63.040 63.200 -0.068 0.000 1.152 52 S HN 0.495 nan 8.310 nan 0.000 0.653 53 N N 2.139 120.597 118.700 -0.403 0.000 2.426 53 N HA 0.437 5.172 4.740 -0.008 0.000 0.275 53 N C -1.254 173.999 175.510 -0.427 0.000 1.019 53 N CA -0.347 52.357 53.050 -0.576 0.000 0.941 53 N CB 1.391 39.156 38.487 -1.203 0.000 1.123 53 N HN 0.167 nan 8.380 nan 0.000 0.486 54 L N 1.919 123.057 121.223 -0.141 0.000 2.367 54 L HA 0.277 4.612 4.340 -0.008 0.000 0.275 54 L C 1.064 178.033 176.870 0.165 0.000 1.129 54 L CA -0.130 54.719 54.840 0.016 0.000 0.839 54 L CB 0.455 42.538 42.059 0.041 0.000 1.133 54 L HN 0.530 nan 8.230 nan 0.000 0.453 55 A N 2.572 125.511 122.820 0.198 0.000 2.386 55 A HA 0.331 4.646 4.320 -0.008 0.000 0.246 55 A C 0.581 178.227 177.584 0.104 0.000 1.089 55 A CA -0.210 51.943 52.037 0.194 0.000 0.790 55 A CB 0.097 19.171 19.000 0.124 0.000 1.042 55 A HN 0.659 nan 8.150 nan 0.000 0.497 56 S N -0.667 115.070 115.700 0.063 0.000 2.552 56 S HA 0.399 4.865 4.470 -0.008 0.000 0.289 56 S C 1.516 176.127 174.600 0.019 0.000 1.304 56 S CA 1.144 59.366 58.200 0.036 0.000 1.063 56 S CB -0.153 63.055 63.200 0.014 0.000 0.848 56 S HN 2.401 nan 8.310 nan 0.000 0.499 57 G N 2.751 111.562 108.800 0.018 0.000 2.245 57 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.264 57 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.264 57 G C 0.205 175.114 174.900 0.014 0.000 0.985 57 G CA 0.229 45.333 45.100 0.007 0.000 0.625 57 G HN 0.978 nan 8.290 nan 0.000 0.536 58 V N 3.088 123.014 119.914 0.020 0.000 2.572 58 V HA 0.378 4.493 4.120 -0.008 0.000 0.291 58 V C -1.169 174.982 176.094 0.094 0.000 1.039 58 V CA -0.931 61.376 62.300 0.010 0.000 1.055 58 V CB 1.013 32.812 31.823 -0.039 0.000 0.969 58 V HN 0.217 nan 8.190 nan 0.000 0.482 59 P HA 0.121 nan 4.420 nan 0.000 0.268 59 P C 0.151 177.607 177.300 0.260 0.000 1.205 59 P CA -0.273 62.966 63.100 0.231 0.000 0.771 59 P CB 0.420 32.302 31.700 0.303 0.000 0.858 60 D N 2.175 122.656 120.400 0.136 0.000 2.392 60 D HA -0.131 4.504 4.640 -0.008 0.000 0.228 60 D C 1.092 177.423 176.300 0.051 0.000 1.003 60 D CA 0.703 54.760 54.000 0.095 0.000 0.917 60 D CB -0.377 40.451 40.800 0.048 0.000 0.890 60 D HN 0.293 nan 8.370 nan 0.000 0.532 61 R N -0.763 119.750 120.500 0.021 0.000 2.193 61 R HA 0.036 4.371 4.340 -0.008 0.000 0.229 61 R C 0.073 176.208 176.300 -0.276 0.000 1.110 61 R CA 0.388 56.397 56.100 -0.152 0.000 0.988 61 R CB -0.247 29.901 30.300 -0.255 0.000 0.871 61 R HN 0.203 nan 8.270 nan 0.000 0.458 62 F N 0.562 120.491 119.950 -0.034 0.000 2.396 62 F HA 0.200 4.723 4.527 -0.007 0.000 0.343 62 F C 0.694 176.455 175.800 -0.066 0.000 1.104 62 F CA -0.286 57.678 58.000 -0.060 0.000 1.161 62 F CB 1.479 40.463 39.000 -0.027 0.000 1.146 62 F HN -0.116 nan 8.300 nan 0.000 0.522 63 S N 1.092 116.832 115.700 0.067 0.000 2.565 63 S HA 0.758 5.223 4.470 -0.008 0.000 0.269 63 S C -1.102 173.489 174.600 -0.015 0.000 1.153 63 S CA -0.814 57.397 58.200 0.017 0.000 0.835 63 S CB 1.814 65.006 63.200 -0.013 0.000 1.122 63 S HN 0.660 nan 8.310 nan 0.000 0.462 64 S N 0.621 116.331 115.700 0.015 0.000 2.536 64 S HA 0.849 5.314 4.470 -0.008 0.000 0.271 64 S C -1.108 173.549 174.600 0.096 0.000 1.134 64 S CA -0.027 58.215 58.200 0.070 0.000 0.897 64 S CB 1.308 64.606 63.200 0.163 0.000 1.094 64 S HN 1.858 nan 8.310 nan 0.000 0.473 65 S N 2.216 118.004 115.700 0.147 0.000 2.588 65 S HA 1.030 5.495 4.470 -0.008 0.000 0.275 65 S C -0.064 174.670 174.600 0.224 0.000 1.130 65 S CA -0.273 58.006 58.200 0.132 0.000 0.855 65 S CB 1.303 64.549 63.200 0.077 0.000 1.116 65 S HN 1.765 nan 8.310 nan 0.000 0.472 66 G N 0.456 109.375 108.800 0.198 0.000 2.316 66 G HA2 0.500 4.455 3.960 -0.008 0.000 0.296 66 G HA3 0.500 4.455 3.960 -0.008 0.000 0.296 66 G C -0.515 174.484 174.900 0.165 0.000 1.399 66 G CA -0.114 45.127 45.100 0.235 0.000 0.833 66 G HN 1.465 nan 8.290 nan 0.000 0.565 67 S N -1.058 114.673 115.700 0.050 0.000 2.495 67 S HA 0.631 5.096 4.470 -0.008 0.000 0.273 67 S C 1.893 176.573 174.600 0.134 0.000 1.156 67 S CA 0.687 58.908 58.200 0.034 0.000 1.032 67 S CB 0.715 63.883 63.200 -0.053 0.000 1.160 67 S HN 1.910 nan 8.310 nan 0.000 0.489 68 G N -0.162 108.690 108.800 0.087 0.000 2.484 68 G HA2 0.079 4.034 3.960 -0.008 0.000 0.218 68 G HA3 0.079 4.034 3.960 -0.008 0.000 0.218 68 G C 1.150 176.143 174.900 0.154 0.000 1.130 68 G CA 1.130 46.330 45.100 0.166 0.000 0.784 68 G HN 0.955 nan 8.290 nan 0.000 0.543 69 T N -4.364 110.084 114.554 -0.176 0.000 2.969 69 T HA 0.244 4.589 4.350 -0.008 0.000 0.258 69 T C -0.097 174.086 174.700 -0.861 0.000 0.962 69 T CA -0.208 61.694 62.100 -0.331 0.000 0.903 69 T CB 0.950 69.729 68.868 -0.148 0.000 1.177 69 T HN -0.015 nan 8.240 nan 0.000 0.511 70 D N 0.839 120.581 120.400 -1.097 0.000 2.757 70 D HA 0.564 5.199 4.640 -0.008 0.000 0.249 70 D C -1.530 174.261 176.300 -0.849 0.000 1.168 70 D CA -0.273 53.216 54.000 -0.852 0.000 0.870 70 D CB 2.050 42.650 40.800 -0.334 0.000 1.411 70 D HN 0.214 nan 8.370 nan 0.000 0.525 71 F N -0.104 119.917 119.950 0.118 0.000 2.588 71 F HA 0.533 5.055 4.527 -0.007 0.000 0.314 71 F C 0.278 176.247 175.800 0.281 0.000 1.069 71 F CA -0.740 57.376 58.000 0.194 0.000 0.931 71 F CB 2.194 41.315 39.000 0.202 0.000 1.260 71 F HN -0.102 nan 8.300 nan 0.000 0.465 72 T N 2.803 117.633 114.554 0.460 0.000 3.011 72 T HA 0.478 4.823 4.350 -0.008 0.000 0.303 72 T C -1.493 173.272 174.700 0.108 0.000 0.997 72 T CA -0.378 61.873 62.100 0.251 0.000 1.007 72 T CB 1.558 70.492 68.868 0.110 0.000 1.017 72 T HN 0.510 nan 8.240 nan 0.000 0.443 73 L N 3.432 124.534 121.223 -0.202 0.000 2.289 73 L HA 0.706 5.041 4.340 -0.008 0.000 0.285 73 L C -0.005 176.658 176.870 -0.345 0.000 1.049 73 L CA -0.319 54.198 54.840 -0.539 0.000 0.804 73 L CB 0.821 42.081 42.059 -1.331 0.000 1.195 73 L HN 0.587 nan 8.230 nan 0.000 0.428 74 R N 4.975 125.326 120.500 -0.248 0.000 2.534 74 R HA 0.686 5.021 4.340 -0.008 0.000 0.301 74 R C -1.495 174.644 176.300 -0.267 0.000 0.961 74 R CA -0.598 55.373 56.100 -0.215 0.000 0.871 74 R CB 1.173 31.392 30.300 -0.136 0.000 1.170 74 R HN 0.733 nan 8.270 nan 0.000 0.446 75 I N 3.422 123.787 120.570 -0.341 0.000 2.362 75 I HA 0.154 4.319 4.170 -0.008 0.000 0.289 75 I C 1.191 177.106 176.117 -0.338 0.000 0.994 75 I CA -0.360 60.634 61.300 -0.510 0.000 1.158 75 I CB 2.252 39.865 38.000 -0.644 0.000 1.315 75 I HN 0.786 nan 8.210 nan 0.000 0.451 76 S N 5.205 120.725 115.700 -0.299 0.000 2.395 76 S HA 0.106 4.572 4.470 -0.008 0.000 0.225 76 S C 0.942 175.449 174.600 -0.156 0.000 1.027 76 S CA 0.440 58.529 58.200 -0.184 0.000 0.965 76 S CB 0.013 63.128 63.200 -0.142 0.000 0.812 76 S HN 0.658 nan 8.310 nan 0.000 0.482 77 R N 1.013 121.407 120.500 -0.176 0.000 2.797 77 R HA 0.456 4.791 4.340 -0.008 0.000 0.274 77 R C -1.672 174.544 176.300 -0.140 0.000 1.652 77 R CA -0.265 55.758 56.100 -0.128 0.000 1.175 77 R CB 1.848 32.092 30.300 -0.094 0.000 1.283 77 R HN 0.080 nan 8.270 nan 0.000 0.513 78 V N 2.462 122.296 119.914 -0.133 0.000 2.763 78 V HA 0.017 4.132 4.120 -0.008 0.000 0.306 78 V C 0.585 176.638 176.094 -0.068 0.000 1.059 78 V CA 0.476 62.705 62.300 -0.119 0.000 1.138 78 V CB 0.925 32.693 31.823 -0.092 0.000 0.940 78 V HN 0.621 nan 8.190 nan 0.000 0.489 79 E N 2.124 122.301 120.200 -0.038 0.000 2.244 79 E HA 0.591 4.936 4.350 -0.008 0.000 0.266 79 E C 0.908 177.516 176.600 0.014 0.000 0.914 79 E CA -0.299 56.095 56.400 -0.010 0.000 0.794 79 E CB 1.811 31.515 29.700 0.008 0.000 1.210 79 E HN 0.643 nan 8.360 nan 0.000 0.414 80 A N 2.141 124.961 122.820 -0.000 0.000 1.927 80 A HA -0.307 4.008 4.320 -0.008 0.000 0.220 80 A C 1.866 179.467 177.584 0.028 0.000 1.185 80 A CA 2.352 54.387 52.037 -0.003 0.000 0.639 80 A CB -0.824 18.162 19.000 -0.023 0.000 0.820 80 A HN 0.825 nan 8.150 nan 0.000 0.451 81 E N -0.655 119.573 120.200 0.047 0.000 2.333 81 E HA -0.208 4.137 4.350 -0.008 0.000 0.198 81 E C 0.352 177.029 176.600 0.128 0.000 1.007 81 E CA 1.229 57.672 56.400 0.071 0.000 0.845 81 E CB -0.392 29.352 29.700 0.074 0.000 0.766 81 E HN 0.545 nan 8.360 nan 0.000 0.507 82 D N 1.661 122.164 120.400 0.170 0.000 2.355 82 D HA -0.010 4.625 4.640 -0.008 0.000 0.218 82 D C 0.889 177.359 176.300 0.283 0.000 1.004 82 D CA 0.502 54.683 54.000 0.302 0.000 0.880 82 D CB 0.180 41.167 40.800 0.312 0.000 0.911 82 D HN 0.210 nan 8.370 nan 0.000 0.528 83 V N -1.305 118.709 119.914 0.166 0.000 2.763 83 V HA 0.600 4.715 4.120 -0.008 0.000 0.306 83 V C 0.823 176.975 176.094 0.097 0.000 1.059 83 V CA 0.177 62.564 62.300 0.145 0.000 1.138 83 V CB 0.701 32.570 31.823 0.076 0.000 0.940 83 V HN 0.265 nan 8.190 nan 0.000 0.489 84 G N 3.093 111.947 108.800 0.090 0.000 2.352 84 G HA2 0.298 4.253 3.960 -0.008 0.000 0.283 84 G HA3 0.298 4.253 3.960 -0.008 0.000 0.283 84 G C -1.425 173.450 174.900 -0.042 0.000 1.308 84 G CA -0.656 44.431 45.100 -0.022 0.000 0.892 84 G HN 0.907 nan 8.290 nan 0.000 0.504 85 I N 0.648 121.121 120.570 -0.162 0.000 2.378 85 I HA 0.421 4.586 4.170 -0.008 0.000 0.291 85 I C -1.042 174.844 176.117 -0.386 0.000 0.992 85 I CA -0.683 60.480 61.300 -0.229 0.000 1.154 85 I CB 1.645 39.480 38.000 -0.276 0.000 1.315 85 I HN 0.385 nan 8.210 nan 0.000 0.448 86 Y N 5.657 125.831 120.300 -0.209 0.000 2.328 86 Y HA 0.441 4.987 4.550 -0.007 0.000 0.337 86 Y C -0.638 175.266 175.900 0.005 0.000 1.008 86 Y CA -0.411 57.688 58.100 -0.002 0.000 1.129 86 Y CB 0.992 39.480 38.460 0.047 0.000 1.185 86 Y HN 0.335 nan 8.280 nan 0.000 0.476 87 Y N 2.025 122.608 120.300 0.472 0.000 2.393 87 Y HA 0.521 5.067 4.550 -0.008 0.000 0.341 87 Y C 0.186 176.336 175.900 0.416 0.000 0.988 87 Y CA -1.367 56.978 58.100 0.408 0.000 1.078 87 Y CB 1.238 39.888 38.460 0.316 0.000 1.203 87 Y HN 0.699 nan 8.280 nan 0.000 0.453 88 c N 0.876 119.637 118.600 0.268 0.000 2.365 88 c HA 1.022 5.587 4.570 -0.008 0.000 0.349 88 c C 0.010 174.114 174.090 0.024 0.000 1.191 88 c CA -0.716 55.460 56.329 -0.255 0.000 2.114 88 c CB 0.322 42.368 42.510 -0.773 0.000 2.367 88 c HN 1.037 nan 8.230 nan 0.000 0.530 89 A N 1.549 124.313 122.820 -0.094 0.000 2.594 89 A HA 0.791 5.106 4.320 -0.008 0.000 0.295 89 A C -0.711 176.797 177.584 -0.126 0.000 1.071 89 A CA -0.492 51.448 52.037 -0.162 0.000 0.685 89 A CB 1.008 19.893 19.000 -0.192 0.000 1.285 89 A HN 1.331 nan 8.150 nan 0.000 0.405 90 H N 0.512 119.476 119.070 -0.177 0.000 2.595 90 H HA 0.591 5.142 4.556 -0.007 0.000 0.346 90 H C -1.069 174.192 175.328 -0.113 0.000 1.181 90 H CA -0.619 55.390 56.048 -0.066 0.000 1.242 90 H CB 1.937 31.665 29.762 -0.058 0.000 1.652 90 H HN 0.692 nan 8.280 nan 0.000 0.548 91 N N 1.899 120.648 118.700 0.081 0.000 2.703 91 N HA 0.165 4.900 4.740 -0.008 0.000 0.283 91 N C -0.107 175.428 175.510 0.041 0.000 1.851 91 N CA -0.137 52.890 53.050 -0.039 0.000 0.826 91 N CB 0.708 39.159 38.487 -0.060 0.000 1.239 91 N HN 0.465 nan 8.380 nan 0.000 0.495 92 V N -1.671 118.367 119.914 0.208 0.000 3.502 92 V HA 0.404 4.519 4.120 -0.008 0.000 0.288 92 V C 0.080 176.175 176.094 0.001 0.000 1.461 92 V CA 0.196 62.501 62.300 0.008 0.000 1.029 92 V CB -0.147 31.689 31.823 0.022 0.000 0.843 92 V HN 0.506 nan 8.190 nan 0.000 0.438 93 E N 0.309 120.565 120.200 0.093 0.000 2.435 93 E HA 0.564 4.909 4.350 -0.008 0.000 0.277 93 E C -1.682 174.971 176.600 0.087 0.000 1.106 93 E CA -1.137 55.290 56.400 0.044 0.000 0.868 93 E CB 1.283 30.984 29.700 0.001 0.000 1.454 93 E HN 0.197 nan 8.360 nan 0.000 0.452 94 L N 0.818 122.059 121.223 0.030 0.000 2.334 94 L HA 0.606 4.941 4.340 -0.008 0.000 0.272 94 L C -2.002 174.885 176.870 0.029 0.000 1.020 94 L CA -2.166 52.687 54.840 0.022 0.000 0.812 94 L CB 1.010 43.064 42.059 -0.009 0.000 1.264 94 L HN 0.527 nan 8.230 nan 0.000 0.439 95 P HA 0.199 nan 4.420 nan 0.000 0.274 95 P C -1.060 176.263 177.300 0.039 0.000 1.231 95 P CA -0.552 62.562 63.100 0.023 0.000 0.790 95 P CB 0.626 32.340 31.700 0.023 0.000 0.951 96 R N 0.894 121.347 120.500 -0.078 0.000 2.442 96 R HA 0.362 4.697 4.340 -0.008 0.000 0.291 96 R C 0.544 176.688 176.300 -0.259 0.000 1.069 96 R CA 0.103 56.022 56.100 -0.302 0.000 1.022 96 R CB 0.026 30.118 30.300 -0.347 0.000 0.976 96 R HN 0.585 nan 8.270 nan 0.000 0.443 97 T N -0.359 113.977 114.554 -0.364 0.000 2.906 97 T HA 0.631 4.976 4.350 -0.008 0.000 0.295 97 T C -0.543 173.869 174.700 -0.479 0.000 1.061 97 T CA -0.806 61.181 62.100 -0.189 0.000 1.000 97 T CB 1.151 70.074 68.868 0.093 0.000 1.103 97 T HN 0.282 nan 8.240 nan 0.000 0.486 98 F N 0.219 120.170 119.950 0.002 0.000 2.538 98 F HA 0.703 5.225 4.527 -0.008 0.000 0.325 98 F C 1.230 177.089 175.800 0.099 0.000 1.066 98 F CA -0.750 57.266 58.000 0.027 0.000 0.946 98 F CB 1.580 40.545 39.000 -0.057 0.000 1.199 98 F HN 1.012 nan 8.300 nan 0.000 0.473 99 G N 0.095 109.082 108.800 0.312 0.000 2.667 99 G HA2 0.347 4.302 3.960 -0.008 0.000 0.250 99 G HA3 0.347 4.302 3.960 -0.008 0.000 0.250 99 G C 1.010 176.114 174.900 0.340 0.000 1.212 99 G CA -0.210 45.051 45.100 0.269 0.000 0.874 99 G HN 0.971 nan 8.290 nan 0.000 0.561 100 G N -1.065 107.870 108.800 0.224 0.000 2.559 100 G HA2 0.447 4.402 3.960 -0.008 0.000 0.216 100 G HA3 0.447 4.402 3.960 -0.008 0.000 0.216 100 G C 1.020 176.004 174.900 0.140 0.000 1.126 100 G CA 0.962 46.176 45.100 0.189 0.000 0.778 100 G HN 2.016 nan 8.290 nan 0.000 0.543 101 G N -1.825 106.993 108.800 0.030 0.000 2.895 101 G HA2 0.123 4.078 3.960 -0.008 0.000 0.686 101 G HA3 0.123 4.078 3.960 -0.008 0.000 0.686 101 G C -0.539 174.231 174.900 -0.217 0.000 1.108 101 G CA -0.346 44.502 45.100 -0.420 0.000 0.761 101 G HN 0.577 nan 8.290 nan 0.000 0.611 102 T N 2.515 116.981 114.554 -0.146 0.000 2.809 102 T HA 0.504 4.849 4.350 -0.008 0.000 0.284 102 T C 0.326 175.014 174.700 -0.019 0.000 0.992 102 T CA -0.583 61.480 62.100 -0.061 0.000 0.957 102 T CB 1.552 70.459 68.868 0.066 0.000 0.942 102 T HN 0.709 nan 8.240 nan 0.000 0.439 103 K N 3.486 123.845 120.400 -0.069 0.000 2.276 103 K HA 0.382 4.697 4.320 -0.008 0.000 0.285 103 K C -0.491 176.226 176.600 0.194 0.000 1.062 103 K CA -0.742 55.590 56.287 0.075 0.000 0.918 103 K CB 0.450 33.015 32.500 0.108 0.000 1.055 103 K HN 0.362 nan 8.250 nan 0.000 0.477 104 L N 4.339 125.703 121.223 0.235 0.000 2.281 104 L HA 0.209 4.544 4.340 -0.008 0.000 0.285 104 L C -0.384 176.606 176.870 0.199 0.000 1.074 104 L CA 0.477 55.440 54.840 0.205 0.000 0.817 104 L CB 0.900 43.113 42.059 0.257 0.000 1.168 104 L HN 0.662 nan 8.230 nan 0.000 0.434 105 E N 5.219 125.531 120.200 0.187 0.000 2.179 105 E HA 0.360 4.705 4.350 -0.008 0.000 0.275 105 E C -0.971 175.717 176.600 0.146 0.000 0.945 105 E CA -0.715 55.803 56.400 0.197 0.000 0.792 105 E CB 1.327 31.166 29.700 0.231 0.000 1.125 105 E HN 0.572 nan 8.360 nan 0.000 0.397 106 I N 3.561 124.209 120.570 0.130 0.000 2.396 106 I HA 0.208 4.373 4.170 -0.008 0.000 0.292 106 I C 0.350 176.516 176.117 0.081 0.000 0.999 106 I CA -0.475 60.863 61.300 0.063 0.000 1.310 106 I CB 1.382 39.382 38.000 0.000 0.000 1.404 106 I HN 0.298 nan 8.210 nan 0.000 0.496 107 K N 7.156 127.568 120.400 0.021 0.000 2.183 107 K HA 0.520 4.835 4.320 -0.008 0.000 0.274 107 K C -0.616 175.842 176.600 -0.238 0.000 1.009 107 K CA -0.518 55.757 56.287 -0.021 0.000 0.888 107 K CB 1.243 33.782 32.500 0.065 0.000 1.078 107 K HN 0.717 nan 8.250 nan 0.000 0.459 108 R N 1.640 121.778 120.500 -0.602 0.000 2.947 108 R HA 0.635 4.970 4.340 -0.008 0.000 0.253 108 R C -1.137 174.951 176.300 -0.354 0.000 1.208 108 R CA -1.095 54.726 56.100 -0.465 0.000 1.012 108 R CB 0.579 30.583 30.300 -0.493 0.000 1.267 108 R HN 0.438 nan 8.270 nan 0.000 0.473 109 A N 1.113 123.840 122.820 -0.156 0.000 2.498 109 A HA 0.174 4.489 4.320 -0.008 0.000 0.239 109 A C -0.610 177.044 177.584 0.116 0.000 1.068 109 A CA -0.208 51.828 52.037 -0.002 0.000 0.766 109 A CB -0.233 18.773 19.000 0.011 0.000 1.003 109 A HN 0.650 nan 8.150 nan 0.000 0.497 110 D N 0.577 121.120 120.400 0.238 0.000 2.472 110 D HA 0.405 5.040 4.640 -0.008 0.000 0.237 110 D C 0.168 176.641 176.300 0.289 0.000 1.141 110 D CA 1.573 55.791 54.000 0.363 0.000 0.875 110 D CB 0.731 41.685 40.800 0.258 0.000 1.192 110 D HN 0.766 nan 8.370 nan 0.000 0.450 111 A N 0.932 123.971 122.820 0.365 0.000 2.427 111 A HA 0.677 4.992 4.320 -0.008 0.000 0.298 111 A C -0.438 177.289 177.584 0.237 0.000 1.036 111 A CA -0.695 51.491 52.037 0.248 0.000 0.701 111 A CB 1.476 20.601 19.000 0.207 0.000 1.250 111 A HN 0.558 nan 8.150 nan 0.000 0.412 112 A N 3.767 126.684 122.820 0.161 0.000 2.371 112 A HA 0.711 5.026 4.320 -0.008 0.000 0.257 112 A C -2.183 175.428 177.584 0.044 0.000 1.089 112 A CA -1.263 50.826 52.037 0.086 0.000 0.794 112 A CB -0.314 18.740 19.000 0.091 0.000 1.029 112 A HN 0.613 nan 8.150 nan 0.000 0.488 113 P HA 0.161 nan 4.420 nan 0.000 0.275 113 P C -0.490 176.845 177.300 0.058 0.000 1.228 113 P CA 0.086 63.223 63.100 0.062 0.000 0.786 113 P CB 0.583 32.226 31.700 -0.095 0.000 0.927 114 T N 2.017 116.631 114.554 0.100 0.000 2.728 114 T HA 0.291 4.636 4.350 -0.008 0.000 0.296 114 T C 0.164 174.918 174.700 0.090 0.000 0.940 114 T CA -0.288 61.860 62.100 0.079 0.000 1.013 114 T CB 0.240 69.158 68.868 0.084 0.000 0.912 114 T HN 0.094 nan 8.240 nan 0.000 0.484 115 V N 3.639 123.581 119.914 0.046 0.000 2.427 115 V HA 0.583 4.698 4.120 -0.008 0.000 0.286 115 V C 0.104 176.200 176.094 0.003 0.000 1.034 115 V CA -0.658 61.659 62.300 0.028 0.000 0.893 115 V CB 1.685 33.488 31.823 -0.034 0.000 0.982 115 V HN 0.916 nan 8.190 nan 0.000 0.452 116 S N 4.875 120.580 115.700 0.008 0.000 2.557 116 S HA 0.685 5.150 4.470 -0.008 0.000 0.291 116 S C -0.658 173.746 174.600 -0.327 0.000 1.116 116 S CA -0.403 57.697 58.200 -0.166 0.000 0.992 116 S CB 1.904 65.061 63.200 -0.072 0.000 1.028 116 S HN 0.673 nan 8.310 nan 0.000 0.484 117 I N 2.680 122.978 120.570 -0.452 0.000 2.530 117 I HA 0.643 4.808 4.170 -0.008 0.000 0.297 117 I C -1.831 173.919 176.117 -0.611 0.000 1.011 117 I CA -1.120 59.998 61.300 -0.303 0.000 1.107 117 I CB 1.040 39.056 38.000 0.025 0.000 1.285 117 I HN 0.574 nan 8.210 nan 0.000 0.436 118 F N 7.296 127.219 119.950 -0.046 0.000 2.507 118 F HA 0.493 5.016 4.527 -0.007 0.000 0.328 118 F C -2.181 173.430 175.800 -0.315 0.000 1.136 118 F CA -2.081 55.806 58.000 -0.187 0.000 0.930 118 F CB 1.393 40.280 39.000 -0.190 0.000 1.166 118 F HN 0.247 nan 8.300 nan 0.000 0.436 119 P HA 0.189 nan 4.420 nan 0.000 0.272 119 P C -2.649 174.463 177.300 -0.314 0.000 1.230 119 P CA -1.498 61.166 63.100 -0.727 0.000 0.788 119 P CB 0.000 31.115 31.700 -0.976 0.000 0.949 120 P HA -0.002 nan 4.420 nan 0.000 0.265 120 P C 0.224 177.406 177.300 -0.198 0.000 1.193 120 P CA 0.332 63.243 63.100 -0.315 0.000 0.765 120 P CB -0.033 31.344 31.700 -0.539 0.000 0.823 121 S N 1.316 116.928 115.700 -0.147 0.000 2.566 121 S HA -0.002 4.463 4.470 -0.008 0.000 0.280 121 S C 1.545 176.099 174.600 -0.078 0.000 1.343 121 S CA 0.169 58.311 58.200 -0.096 0.000 1.036 121 S CB 0.109 63.259 63.200 -0.083 0.000 0.866 121 S HN 0.536 nan 8.310 nan 0.000 0.526 122 S N 1.631 117.303 115.700 -0.047 0.000 2.387 122 S HA -0.255 4.210 4.470 -0.008 0.000 0.230 122 S C 1.384 175.965 174.600 -0.032 0.000 1.035 122 S CA 1.475 59.659 58.200 -0.027 0.000 1.014 122 S CB -0.833 62.358 63.200 -0.014 0.000 0.836 122 S HN 0.833 nan 8.310 nan 0.000 0.466 123 E N 1.292 121.468 120.200 -0.039 0.000 2.051 123 E HA -0.162 4.183 4.350 -0.008 0.000 0.192 123 E C 2.347 178.920 176.600 -0.046 0.000 0.991 123 E CA 1.388 57.765 56.400 -0.038 0.000 0.799 123 E CB -0.305 29.372 29.700 -0.039 0.000 0.748 123 E HN 0.715 nan 8.360 nan 0.000 0.449 124 Q N 0.308 120.069 119.800 -0.066 0.000 2.084 124 Q HA -0.157 4.178 4.340 -0.008 0.000 0.202 124 Q C 2.141 178.098 176.000 -0.071 0.000 0.978 124 Q CA 1.038 56.794 55.803 -0.078 0.000 0.844 124 Q CB -0.016 28.654 28.738 -0.113 0.000 0.898 124 Q HN 0.301 nan 8.270 nan 0.000 0.426 125 L N -0.239 120.943 121.223 -0.069 0.000 2.083 125 L HA -0.179 4.156 4.340 -0.008 0.000 0.209 125 L C 2.437 179.297 176.870 -0.018 0.000 1.083 125 L CA 1.383 56.199 54.840 -0.040 0.000 0.752 125 L CB -0.554 41.498 42.059 -0.012 0.000 0.899 125 L HN 0.237 nan 8.230 nan 0.000 0.433 126 T N -0.748 113.795 114.554 -0.018 0.000 2.737 126 T HA -0.190 4.155 4.350 -0.008 0.000 0.269 126 T C 2.007 176.698 174.700 -0.015 0.000 1.040 126 T CA 1.738 63.831 62.100 -0.012 0.000 1.142 126 T CB -0.227 68.633 68.868 -0.013 0.000 0.861 126 T HN 0.557 nan 8.240 nan 0.000 0.456 127 S N 0.031 115.717 115.700 -0.023 0.000 2.527 127 S HA 0.312 4.777 4.470 -0.008 0.000 0.222 127 S C 1.808 176.396 174.600 -0.021 0.000 0.985 127 S CA 0.778 58.964 58.200 -0.023 0.000 0.921 127 S CB -0.091 63.090 63.200 -0.031 0.000 0.772 127 S HN 0.735 nan 8.310 nan 0.000 0.529 128 G N -0.242 108.545 108.800 -0.021 0.000 2.179 128 G HA2 -0.015 3.940 3.960 -0.008 0.000 0.220 128 G HA3 -0.015 3.940 3.960 -0.008 0.000 0.220 128 G C 0.274 175.160 174.900 -0.023 0.000 0.990 128 G CA -0.279 44.813 45.100 -0.013 0.000 0.646 128 G HN 1.094 nan 8.290 nan 0.000 0.517 129 G N -0.778 107.993 108.800 -0.047 0.000 2.441 129 G HA2 0.845 4.800 3.960 -0.008 0.000 0.334 129 G HA3 0.845 4.800 3.960 -0.008 0.000 0.334 129 G C -0.269 174.552 174.900 -0.133 0.000 1.161 129 G CA -0.103 44.953 45.100 -0.074 0.000 0.935 129 G HN 1.657 nan 8.290 nan 0.000 0.488 130 A N 0.754 123.464 122.820 -0.185 0.000 2.768 130 A HA 0.651 4.966 4.320 -0.008 0.000 0.299 130 A C -0.251 177.132 177.584 -0.334 0.000 1.171 130 A CA -0.432 51.380 52.037 -0.375 0.000 0.759 130 A CB 0.786 19.439 19.000 -0.579 0.000 1.267 130 A HN 0.639 nan 8.150 nan 0.000 0.421 131 S N 0.883 116.415 115.700 -0.280 0.000 2.442 131 S HA 0.559 5.025 4.470 -0.008 0.000 0.297 131 S C 0.044 174.507 174.600 -0.228 0.000 1.131 131 S CA -0.452 57.612 58.200 -0.226 0.000 1.092 131 S CB 1.386 64.490 63.200 -0.160 0.000 0.998 131 S HN 0.590 nan 8.310 nan 0.000 0.478 132 V N 4.147 123.931 119.914 -0.215 0.000 2.394 132 V HA 0.472 4.587 4.120 -0.008 0.000 0.282 132 V C -0.133 175.990 176.094 0.048 0.000 1.031 132 V CA -0.637 61.627 62.300 -0.059 0.000 0.881 132 V CB 1.406 33.243 31.823 0.023 0.000 0.982 132 V HN 0.641 nan 8.190 nan 0.000 0.451 133 V N 3.794 123.804 119.914 0.161 0.000 2.513 133 V HA 0.488 4.603 4.120 -0.008 0.000 0.299 133 V C -0.271 175.952 176.094 0.216 0.000 1.035 133 V CA -0.482 61.881 62.300 0.104 0.000 0.889 133 V CB 1.848 33.562 31.823 -0.181 0.000 0.988 133 V HN 1.025 nan 8.190 nan 0.000 0.440 134 c N 6.183 124.892 118.600 0.181 0.000 2.396 134 c HA 0.744 5.309 4.570 -0.008 0.000 0.321 134 c C -0.973 173.142 174.090 0.042 0.000 1.233 134 c CA -0.635 55.720 56.329 0.042 0.000 1.440 134 c CB 0.050 42.508 42.510 -0.087 0.000 2.110 134 c HN 0.657 nan 8.230 nan 0.000 0.473 135 F N 6.075 126.147 119.950 0.202 0.000 2.415 135 F HA 0.644 5.167 4.527 -0.008 0.000 0.348 135 F C -0.067 175.799 175.800 0.110 0.000 1.119 135 F CA -1.076 57.025 58.000 0.168 0.000 1.069 135 F CB 1.348 40.485 39.000 0.228 0.000 1.124 135 F HN 0.294 nan 8.300 nan 0.000 0.472 136 L N 4.878 126.296 121.223 0.326 0.000 2.337 136 L HA 0.405 4.740 4.340 -0.008 0.000 0.269 136 L C -0.466 176.648 176.870 0.406 0.000 1.018 136 L CA -0.347 54.640 54.840 0.246 0.000 0.876 136 L CB 0.272 42.385 42.059 0.089 0.000 1.236 136 L HN 0.383 nan 8.230 nan 0.000 0.436 137 N N 2.154 121.037 118.700 0.305 0.000 2.399 137 N HA 0.349 5.084 4.740 -0.008 0.000 0.295 137 N C -0.228 175.394 175.510 0.187 0.000 1.048 137 N CA -0.724 52.453 53.050 0.213 0.000 0.886 137 N CB 1.250 39.804 38.487 0.113 0.000 1.185 137 N HN 0.397 nan 8.380 nan 0.000 0.487 138 N N -0.077 118.649 118.700 0.044 0.000 2.727 138 N HA -0.210 4.525 4.740 -0.008 0.000 0.251 138 N C -1.208 174.348 175.510 0.077 0.000 1.040 138 N CA 0.589 53.633 53.050 -0.009 0.000 0.712 138 N CB -1.620 36.878 38.487 0.018 0.000 0.912 138 N HN 0.480 nan 8.380 nan 0.000 0.545 139 F N -1.885 118.106 119.950 0.068 0.000 2.497 139 F HA 0.828 5.350 4.527 -0.008 0.000 0.331 139 F C -0.117 175.829 175.800 0.243 0.000 1.060 139 F CA -1.409 56.601 58.000 0.016 0.000 0.989 139 F CB 1.113 39.942 39.000 -0.284 0.000 1.245 139 F HN 0.030 nan 8.300 nan 0.000 0.486 140 Y N 2.459 122.989 120.300 0.384 0.000 2.442 140 Y HA 0.508 5.052 4.550 -0.009 0.000 0.330 140 Y C -2.938 173.291 175.900 0.550 0.000 1.100 140 Y CA -2.399 55.965 58.100 0.439 0.000 1.034 140 Y CB 2.475 41.088 38.460 0.254 0.000 1.285 140 Y HN 0.517 nan 8.280 nan 0.000 0.440 141 P HA 0.155 nan 4.420 nan 0.000 0.282 141 P C -0.062 177.180 177.300 -0.097 0.000 1.287 141 P CA -0.233 62.385 63.100 -0.804 0.000 0.792 141 P CB 1.505 32.846 31.700 -0.599 0.000 1.163 142 K N -0.629 119.509 120.400 -0.437 0.000 2.152 142 K HA -0.117 4.198 4.320 -0.008 0.000 0.206 142 K C -0.094 176.533 176.600 0.044 0.000 1.048 142 K CA 1.266 57.258 56.287 -0.492 0.000 0.933 142 K CB -0.453 31.448 32.500 -0.998 0.000 0.721 142 K HN 0.423 nan 8.250 nan 0.000 0.447 143 D N 0.409 120.787 120.400 -0.038 0.000 2.390 143 D HA 0.255 4.890 4.640 -0.008 0.000 0.249 143 D C -0.462 175.878 176.300 0.067 0.000 1.144 143 D CA 0.430 54.417 54.000 -0.021 0.000 0.880 143 D CB 0.998 41.738 40.800 -0.100 0.000 1.182 143 D HN 0.159 nan 8.370 nan 0.000 0.451 144 I N 1.556 122.154 120.570 0.046 0.000 2.882 144 I HA 0.238 4.403 4.170 -0.008 0.000 0.298 144 I C -1.764 174.370 176.117 0.028 0.000 1.462 144 I CA -0.715 60.575 61.300 -0.017 0.000 1.000 144 I CB 1.733 39.543 38.000 -0.317 0.000 1.340 144 I HN 0.170 nan 8.210 nan 0.000 0.462 145 N N 4.142 122.835 118.700 -0.012 0.000 2.238 145 N HA 0.578 5.313 4.740 -0.008 0.000 0.302 145 N C -1.682 173.813 175.510 -0.024 0.000 1.072 145 N CA -0.350 52.709 53.050 0.016 0.000 0.792 145 N CB 3.078 41.567 38.487 0.004 0.000 1.425 145 N HN 0.291 nan 8.380 nan 0.000 0.478 146 V N 1.338 121.251 119.914 -0.002 0.000 2.604 146 V HA 0.501 4.616 4.120 -0.008 0.000 0.305 146 V C -0.854 175.209 176.094 -0.052 0.000 1.043 146 V CA -0.625 61.630 62.300 -0.076 0.000 0.888 146 V CB 1.885 33.653 31.823 -0.092 0.000 0.995 146 V HN 0.630 nan 8.190 nan 0.000 0.429 147 K N 5.578 125.897 120.400 -0.135 0.000 2.426 147 K HA 0.459 4.774 4.320 -0.008 0.000 0.254 147 K C -1.818 174.679 176.600 -0.171 0.000 0.936 147 K CA -0.582 55.666 56.287 -0.064 0.000 0.801 147 K CB 1.318 33.791 32.500 -0.044 0.000 1.139 147 K HN 0.691 nan 8.250 nan 0.000 0.424 148 W N 3.558 124.856 121.300 -0.003 0.000 2.417 148 W HA 0.396 5.051 4.660 -0.009 0.000 0.317 148 W C -0.168 176.328 176.519 -0.038 0.000 1.121 148 W CA -0.445 56.896 57.345 -0.006 0.000 1.208 148 W CB 1.359 30.830 29.460 0.018 0.000 1.253 148 W HN 0.283 nan 8.180 nan 0.000 0.533 149 K N 3.776 124.279 120.400 0.172 0.000 2.324 149 K HA 0.582 4.897 4.320 -0.008 0.000 0.253 149 K C -0.943 175.627 176.600 -0.051 0.000 0.932 149 K CA -0.821 55.486 56.287 0.034 0.000 0.799 149 K CB 2.039 34.516 32.500 -0.039 0.000 1.154 149 K HN 0.331 nan 8.250 nan 0.000 0.425 150 I N 2.771 123.232 120.570 -0.182 0.000 2.362 150 I HA 0.100 4.265 4.170 -0.008 0.000 0.289 150 I C -0.529 175.357 176.117 -0.385 0.000 0.994 150 I CA -0.510 60.522 61.300 -0.447 0.000 1.158 150 I CB 1.475 39.135 38.000 -0.568 0.000 1.315 150 I HN 0.654 nan 8.210 nan 0.000 0.451 151 D N 5.823 125.999 120.400 -0.373 0.000 2.704 151 D HA -0.205 4.431 4.640 -0.008 0.000 0.232 151 D C 1.212 177.415 176.300 -0.161 0.000 1.183 151 D CA 1.615 55.479 54.000 -0.228 0.000 0.647 151 D CB -0.761 39.929 40.800 -0.182 0.000 1.013 151 D HN 1.136 nan 8.370 nan 0.000 0.415 152 G N -1.298 107.415 108.800 -0.145 0.000 2.284 152 G HA2 -0.344 3.611 3.960 -0.008 0.000 0.261 152 G HA3 -0.344 3.611 3.960 -0.008 0.000 0.261 152 G C 0.493 175.343 174.900 -0.085 0.000 0.997 152 G CA 0.646 45.687 45.100 -0.098 0.000 0.621 152 G HN 0.607 nan 8.290 nan 0.000 0.534 153 S N 0.455 116.092 115.700 -0.105 0.000 2.541 153 S HA 0.515 4.980 4.470 -0.008 0.000 0.283 153 S C 0.047 174.609 174.600 -0.062 0.000 1.196 153 S CA -0.431 57.721 58.200 -0.080 0.000 1.062 153 S CB 2.049 65.194 63.200 -0.092 0.000 1.009 153 S HN 0.521 nan 8.310 nan 0.000 0.502 154 E N 1.544 121.727 120.200 -0.028 0.000 2.344 154 E HA 0.219 4.564 4.350 -0.008 0.000 0.270 154 E C -0.257 176.352 176.600 0.016 0.000 1.021 154 E CA -0.433 55.971 56.400 0.008 0.000 0.887 154 E CB 0.527 30.236 29.700 0.016 0.000 0.997 154 E HN 0.350 nan 8.360 nan 0.000 0.429 155 R N 3.185 123.721 120.500 0.061 0.000 2.480 155 R HA 0.170 4.505 4.340 -0.008 0.000 0.306 155 R C -0.172 176.181 176.300 0.087 0.000 0.958 155 R CA -0.039 56.090 56.100 0.048 0.000 0.861 155 R CB 1.105 31.426 30.300 0.035 0.000 1.171 155 R HN 0.664 nan 8.270 nan 0.000 0.445 156 Q N 1.643 121.473 119.800 0.051 0.000 2.369 156 Q HA 0.182 4.517 4.340 -0.008 0.000 0.254 156 Q C -0.134 175.879 176.000 0.022 0.000 0.858 156 Q CA -0.094 55.745 55.803 0.060 0.000 0.961 156 Q CB 0.479 29.253 28.738 0.060 0.000 1.119 156 Q HN 0.645 nan 8.270 nan 0.000 0.538 157 N N 0.476 119.178 118.700 0.004 0.000 2.447 157 N HA 0.013 4.748 4.740 -0.008 0.000 0.263 157 N C 0.345 175.831 175.510 -0.041 0.000 1.226 157 N CA 1.030 54.075 53.050 -0.008 0.000 0.906 157 N CB 0.341 38.827 38.487 -0.001 0.000 1.060 157 N HN 0.399 nan 8.380 nan 0.000 0.468 158 G N 2.155 110.931 108.800 -0.040 0.000 2.136 158 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.242 158 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.242 158 G C -0.225 174.603 174.900 -0.120 0.000 0.989 158 G CA 0.079 45.136 45.100 -0.072 0.000 0.682 158 G HN 0.537 nan 8.290 nan 0.000 0.522 159 V N 1.164 121.025 119.914 -0.089 0.000 2.394 159 V HA 0.735 4.851 4.120 -0.008 0.000 0.282 159 V C 0.515 176.604 176.094 -0.009 0.000 1.031 159 V CA -0.455 61.794 62.300 -0.085 0.000 0.881 159 V CB 1.641 33.460 31.823 -0.006 0.000 0.982 159 V HN 0.311 nan 8.190 nan 0.000 0.451 160 L N 5.031 126.244 121.223 -0.016 0.000 2.408 160 L HA 0.637 4.972 4.340 -0.008 0.000 0.268 160 L C -0.684 176.157 176.870 -0.049 0.000 0.986 160 L CA -0.559 54.276 54.840 -0.008 0.000 0.820 160 L CB 2.417 44.468 42.059 -0.013 0.000 1.303 160 L HN 0.548 nan 8.230 nan 0.000 0.411 161 N N 1.063 119.675 118.700 -0.146 0.000 2.272 161 N HA 0.583 5.318 4.740 -0.008 0.000 0.305 161 N C -1.277 173.725 175.510 -0.847 0.000 1.103 161 N CA -0.479 52.298 53.050 -0.455 0.000 0.791 161 N CB 2.358 40.568 38.487 -0.461 0.000 1.356 161 N HN 0.419 nan 8.380 nan 0.000 0.486 162 S N 0.900 116.049 115.700 -0.918 0.000 2.575 162 S HA 0.603 5.068 4.470 -0.008 0.000 0.278 162 S C -1.758 172.537 174.600 -0.509 0.000 1.139 162 S CA -0.748 57.084 58.200 -0.614 0.000 0.954 162 S CB 0.606 63.713 63.200 -0.154 0.000 1.054 162 S HN 0.402 nan 8.310 nan 0.000 0.483 163 W N 3.574 124.957 121.300 0.138 0.000 2.573 163 W HA 0.334 4.988 4.660 -0.009 0.000 0.326 163 W C 0.595 177.194 176.519 0.133 0.000 1.049 163 W CA -0.918 56.520 57.345 0.156 0.000 1.220 163 W CB 1.351 30.899 29.460 0.147 0.000 1.373 163 W HN 0.742 nan 8.180 nan 0.000 0.507 164 T N -1.023 113.705 114.554 0.291 0.000 2.813 164 T HA 0.082 4.427 4.350 -0.008 0.000 0.297 164 T C 0.260 175.122 174.700 0.269 0.000 1.036 164 T CA -0.560 61.662 62.100 0.204 0.000 1.044 164 T CB 1.246 70.169 68.868 0.091 0.000 0.993 164 T HN 0.199 nan 8.240 nan 0.000 0.535 165 D N 0.631 121.143 120.400 0.187 0.000 2.363 165 D HA 0.082 4.717 4.640 -0.008 0.000 0.240 165 D C 0.439 176.763 176.300 0.039 0.000 1.236 165 D CA -0.156 53.951 54.000 0.179 0.000 0.927 165 D CB 0.401 41.272 40.800 0.120 0.000 1.150 165 D HN 0.704 nan 8.370 nan 0.000 0.458 166 Q N 0.532 120.296 119.800 -0.059 0.000 2.364 166 Q HA -0.005 4.330 4.340 -0.008 0.000 0.267 166 Q C -0.741 175.111 176.000 -0.247 0.000 0.999 166 Q CA -0.116 55.410 55.803 -0.462 0.000 0.886 166 Q CB 0.600 29.115 28.738 -0.372 0.000 1.243 166 Q HN 0.266 nan 8.270 nan 0.000 0.415 167 D N 1.095 121.320 120.400 -0.291 0.000 2.390 167 D HA 0.033 4.668 4.640 -0.008 0.000 0.249 167 D C 0.215 176.452 176.300 -0.105 0.000 1.144 167 D CA 0.232 54.138 54.000 -0.157 0.000 0.880 167 D CB 0.924 41.632 40.800 -0.153 0.000 1.182 167 D HN 0.514 nan 8.370 nan 0.000 0.451 168 S N 2.307 117.972 115.700 -0.057 0.000 2.507 168 S HA -0.078 4.387 4.470 -0.008 0.000 0.235 168 S C 1.341 175.925 174.600 -0.026 0.000 0.988 168 S CA 0.670 58.854 58.200 -0.026 0.000 0.944 168 S CB 0.067 63.264 63.200 -0.005 0.000 0.762 168 S HN 0.398 nan 8.310 nan 0.000 0.526 169 K N 1.393 121.768 120.400 -0.041 0.000 2.225 169 K HA 0.087 4.402 4.320 -0.008 0.000 0.204 169 K C 1.061 177.634 176.600 -0.046 0.000 1.047 169 K CA 1.185 57.451 56.287 -0.035 0.000 0.970 169 K CB 0.023 32.504 32.500 -0.032 0.000 0.939 169 K HN 0.343 nan 8.250 nan 0.000 0.472 170 D N -1.704 118.658 120.400 -0.063 0.000 2.433 170 D HA 0.154 4.789 4.640 -0.008 0.000 0.211 170 D C -0.391 175.849 176.300 -0.099 0.000 1.114 170 D CA 0.049 54.009 54.000 -0.068 0.000 0.837 170 D CB 0.450 41.219 40.800 -0.051 0.000 0.984 170 D HN -0.063 nan 8.370 nan 0.000 0.505 171 S N -1.017 114.608 115.700 -0.125 0.000 3.380 171 S HA -0.206 4.259 4.470 -0.008 0.000 0.300 171 S C 0.703 175.187 174.600 -0.194 0.000 1.255 171 S CA 1.178 59.278 58.200 -0.167 0.000 0.963 171 S CB -2.689 60.415 63.200 -0.160 0.000 1.106 171 S HN 0.852 nan 8.310 nan 0.000 0.629 172 T N -1.214 113.229 114.554 -0.184 0.000 2.862 172 T HA 0.718 5.063 4.350 -0.008 0.000 0.276 172 T C -0.235 174.185 174.700 -0.468 0.000 0.974 172 T CA -0.516 61.489 62.100 -0.158 0.000 0.966 172 T CB 0.860 69.677 68.868 -0.085 0.000 1.072 172 T HN 0.196 nan 8.240 nan 0.000 0.538 173 Y N -0.883 119.201 120.300 -0.361 0.000 2.562 173 Y HA 0.654 5.199 4.550 -0.008 0.000 0.343 173 Y C 0.406 175.762 175.900 -0.906 0.000 1.025 173 Y CA -0.881 56.894 58.100 -0.542 0.000 1.082 173 Y CB 2.644 40.750 38.460 -0.589 0.000 1.264 173 Y HN 0.791 nan 8.280 nan 0.000 0.478 174 S N 2.548 118.083 115.700 -0.275 0.000 2.595 174 S HA 0.704 5.169 4.470 -0.008 0.000 0.281 174 S C -1.366 173.381 174.600 0.246 0.000 1.117 174 S CA -0.920 57.266 58.200 -0.024 0.000 0.873 174 S CB 2.065 65.260 63.200 -0.008 0.000 1.108 174 S HN 0.643 nan 8.310 nan 0.000 0.477 175 M N 2.546 122.374 119.600 0.380 0.000 2.433 175 M HA 0.494 4.969 4.480 -0.008 0.000 0.290 175 M C -1.392 175.012 176.300 0.174 0.000 1.173 175 M CA -0.455 54.965 55.300 0.199 0.000 0.905 175 M CB 2.029 34.757 32.600 0.214 0.000 1.692 175 M HN 0.792 nan 8.290 nan 0.000 0.462 176 S N 2.308 118.057 115.700 0.082 0.000 2.509 176 S HA 0.697 5.162 4.470 -0.008 0.000 0.297 176 S C -0.749 173.884 174.600 0.054 0.000 1.118 176 S CA -0.608 57.727 58.200 0.226 0.000 1.074 176 S CB 1.855 65.249 63.200 0.323 0.000 1.038 176 S HN 0.665 nan 8.310 nan 0.000 0.498 177 S N 1.498 117.288 115.700 0.149 0.000 2.519 177 S HA 0.649 5.114 4.470 -0.008 0.000 0.309 177 S C -0.988 173.802 174.600 0.316 0.000 1.100 177 S CA -0.462 57.872 58.200 0.224 0.000 1.059 177 S CB 1.019 64.433 63.200 0.357 0.000 1.008 177 S HN 0.816 nan 8.310 nan 0.000 0.478 178 T N 5.143 119.776 114.554 0.131 0.000 2.786 178 T HA 0.414 4.759 4.350 -0.008 0.000 0.283 178 T C -1.011 173.558 174.700 -0.218 0.000 0.992 178 T CA -0.401 61.694 62.100 -0.009 0.000 0.954 178 T CB 1.007 69.854 68.868 -0.034 0.000 0.934 178 T HN 0.498 nan 8.240 nan 0.000 0.440 179 L N 4.663 125.577 121.223 -0.515 0.000 2.255 179 L HA 0.472 4.807 4.340 -0.008 0.000 0.289 179 L C -0.059 176.595 176.870 -0.359 0.000 1.046 179 L CA 0.035 54.469 54.840 -0.676 0.000 0.816 179 L CB 0.466 41.753 42.059 -1.287 0.000 1.197 179 L HN 0.557 nan 8.230 nan 0.000 0.427 180 T N 6.888 121.303 114.554 -0.232 0.000 2.727 180 T HA 0.529 4.874 4.350 -0.008 0.000 0.298 180 T C 0.063 174.700 174.700 -0.107 0.000 0.942 180 T CA -0.190 61.821 62.100 -0.149 0.000 0.997 180 T CB 0.132 68.939 68.868 -0.102 0.000 0.917 180 T HN 0.427 nan 8.240 nan 0.000 0.487 181 L N 2.669 123.837 121.223 -0.093 0.000 2.319 181 L HA 0.605 4.940 4.340 -0.008 0.000 0.267 181 L C 1.059 177.917 176.870 -0.021 0.000 1.011 181 L CA -1.268 53.561 54.840 -0.018 0.000 0.818 181 L CB 1.882 43.979 42.059 0.064 0.000 1.316 181 L HN 0.594 nan 8.230 nan 0.000 0.432 182 T N -2.901 111.665 114.554 0.020 0.000 2.868 182 T HA 0.123 4.468 4.350 -0.008 0.000 0.292 182 T C 0.868 175.602 174.700 0.057 0.000 1.028 182 T CA -0.610 61.501 62.100 0.019 0.000 1.059 182 T CB 1.486 70.369 68.868 0.026 0.000 0.991 182 T HN 0.715 nan 8.240 nan 0.000 0.531 183 K N 0.671 121.096 120.400 0.042 0.000 2.074 183 K HA -0.261 4.054 4.320 -0.008 0.000 0.209 183 K C 1.785 178.457 176.600 0.119 0.000 1.048 183 K CA 2.235 58.577 56.287 0.092 0.000 0.926 183 K CB -0.501 32.031 32.500 0.054 0.000 0.713 183 K HN 0.823 nan 8.250 nan 0.000 0.444 184 D N 0.434 120.875 120.400 0.068 0.000 2.106 184 D HA -0.245 4.390 4.640 -0.008 0.000 0.191 184 D C 1.886 178.216 176.300 0.051 0.000 0.997 184 D CA 1.946 55.974 54.000 0.046 0.000 0.834 184 D CB -0.049 40.768 40.800 0.028 0.000 0.956 184 D HN 0.454 nan 8.370 nan 0.000 0.448 185 E N -1.941 118.309 120.200 0.082 0.000 2.107 185 E HA -0.195 4.150 4.350 -0.008 0.000 0.191 185 E C 2.010 178.721 176.600 0.186 0.000 0.982 185 E CA 0.407 56.869 56.400 0.103 0.000 0.809 185 E CB -0.351 29.433 29.700 0.141 0.000 0.756 185 E HN 0.452 nan 8.360 nan 0.000 0.459 186 Y N 1.880 122.242 120.300 0.104 0.000 2.165 186 Y HA -0.198 4.347 4.550 -0.008 0.000 0.286 186 Y C 1.526 177.521 175.900 0.158 0.000 1.155 186 Y CA 2.069 60.268 58.100 0.165 0.000 1.164 186 Y CB -0.026 38.452 38.460 0.029 0.000 0.978 186 Y HN 0.063 nan 8.280 nan 0.000 0.513 187 E N -0.307 119.905 120.200 0.020 0.000 2.516 187 E HA -0.075 4.270 4.350 -0.008 0.000 0.199 187 E C 1.617 178.130 176.600 -0.144 0.000 1.069 187 E CA 0.098 56.441 56.400 -0.095 0.000 0.876 187 E CB -0.025 29.675 29.700 -0.000 0.000 0.843 187 E HN 0.495 nan 8.360 nan 0.000 0.530 188 R N 0.325 120.680 120.500 -0.241 0.000 2.317 188 R HA 0.095 4.430 4.340 -0.008 0.000 0.208 188 R C 0.145 176.015 176.300 -0.716 0.000 0.914 188 R CA 0.349 56.175 56.100 -0.455 0.000 1.060 188 R CB 0.290 30.259 30.300 -0.551 0.000 1.015 188 R HN 0.152 nan 8.270 nan 0.000 0.498 189 H N -2.106 116.935 119.070 -0.047 0.000 2.977 189 H HA 0.155 4.706 4.556 -0.008 0.000 0.350 189 H C -0.122 175.145 175.328 -0.102 0.000 1.238 189 H CA -0.801 55.184 56.048 -0.105 0.000 1.124 189 H CB 1.645 31.295 29.762 -0.186 0.000 1.866 189 H HN -0.174 nan 8.280 nan 0.000 0.550 190 N N 0.052 118.743 118.700 -0.014 0.000 2.606 190 N HA -0.063 4.672 4.740 -0.008 0.000 0.208 190 N C -0.213 175.270 175.510 -0.044 0.000 1.046 190 N CA 0.544 53.588 53.050 -0.010 0.000 0.891 190 N CB 0.657 39.132 38.487 -0.020 0.000 1.344 190 N HN 0.460 nan 8.380 nan 0.000 0.437 191 S N -0.470 115.087 115.700 -0.238 0.000 2.451 191 S HA 0.479 4.944 4.470 -0.008 0.000 0.301 191 S C -1.315 172.945 174.600 -0.567 0.000 1.116 191 S CA -0.637 57.397 58.200 -0.276 0.000 1.093 191 S CB 0.682 63.771 63.200 -0.186 0.000 1.017 191 S HN 0.193 nan 8.310 nan 0.000 0.482 192 Y N 1.292 121.309 120.300 -0.472 0.000 2.350 192 Y HA 0.559 5.104 4.550 -0.008 0.000 0.338 192 Y C 0.365 176.097 175.900 -0.281 0.000 0.961 192 Y CA -0.561 57.303 58.100 -0.393 0.000 1.100 192 Y CB 2.671 40.741 38.460 -0.649 0.000 1.179 192 Y HN 0.718 nan 8.280 nan 0.000 0.454 193 T N 2.890 117.461 114.554 0.029 0.000 2.886 193 T HA 0.481 4.826 4.350 -0.008 0.000 0.292 193 T C -1.051 173.543 174.700 -0.177 0.000 1.012 193 T CA -0.716 61.348 62.100 -0.059 0.000 0.982 193 T CB 0.586 69.400 68.868 -0.091 0.000 1.018 193 T HN 0.762 nan 8.240 nan 0.000 0.451 194 c N 2.101 120.454 118.600 -0.411 0.000 2.417 194 c HA 0.851 5.416 4.570 -0.008 0.000 0.324 194 c C -0.497 173.348 174.090 -0.408 0.000 1.240 194 c CA -0.867 55.002 56.329 -0.766 0.000 1.632 194 c CB 0.442 42.191 42.510 -1.268 0.000 2.241 194 c HN 0.918 nan 8.230 nan 0.000 0.499 195 E N 1.820 121.807 120.200 -0.354 0.000 2.218 195 E HA 0.595 4.940 4.350 -0.008 0.000 0.263 195 E C -0.710 175.778 176.600 -0.187 0.000 0.879 195 E CA -0.402 55.873 56.400 -0.209 0.000 0.762 195 E CB 2.155 31.769 29.700 -0.144 0.000 1.166 195 E HN 0.965 nan 8.360 nan 0.000 0.415 196 A N 2.752 125.482 122.820 -0.150 0.000 2.260 196 A HA 0.493 4.808 4.320 -0.008 0.000 0.314 196 A C -0.263 177.269 177.584 -0.087 0.000 1.257 196 A CA -0.480 51.477 52.037 -0.132 0.000 0.871 196 A CB 0.646 19.558 19.000 -0.146 0.000 1.166 196 A HN 0.483 nan 8.150 nan 0.000 0.522 197 T N 3.334 117.846 114.554 -0.069 0.000 2.779 197 T HA 0.522 4.867 4.350 -0.008 0.000 0.280 197 T C -0.508 174.192 174.700 0.001 0.000 0.987 197 T CA -0.128 61.953 62.100 -0.032 0.000 0.966 197 T CB 0.434 69.282 68.868 -0.034 0.000 0.933 197 T HN 0.742 nan 8.240 nan 0.000 0.442 198 H N 2.000 121.004 119.070 -0.109 0.000 2.980 198 H HA 0.265 4.816 4.556 -0.008 0.000 0.367 198 H C 0.802 176.095 175.328 -0.057 0.000 1.206 198 H CA -0.832 55.147 56.048 -0.114 0.000 1.126 198 H CB 1.889 31.559 29.762 -0.153 0.000 1.838 198 H HN 0.651 nan 8.280 nan 0.000 0.552 199 K N 0.385 120.439 120.400 -0.577 0.000 2.360 199 K HA -0.100 4.215 4.320 -0.008 0.000 0.201 199 K C 1.027 177.537 176.600 -0.150 0.000 1.046 199 K CA 1.966 58.061 56.287 -0.320 0.000 0.940 199 K CB -0.216 32.086 32.500 -0.329 0.000 0.748 199 K HN 0.490 nan 8.250 nan 0.000 0.465 200 T N -2.151 112.374 114.554 -0.048 0.000 3.113 200 T HA -0.006 4.339 4.350 -0.008 0.000 0.263 200 T C 0.725 175.465 174.700 0.067 0.000 1.143 200 T CA 0.296 62.456 62.100 0.100 0.000 1.090 200 T CB 0.049 69.079 68.868 0.270 0.000 0.922 200 T HN 0.215 nan 8.240 nan 0.000 0.521 201 S N -0.054 115.669 115.700 0.038 0.000 2.547 201 S HA 0.442 4.907 4.470 -0.008 0.000 0.270 201 S C 0.830 175.430 174.600 -0.001 0.000 1.150 201 S CA -0.079 58.132 58.200 0.020 0.000 0.850 201 S CB 1.463 64.678 63.200 0.026 0.000 1.118 201 S HN 0.335 nan 8.310 nan 0.000 0.461 202 T N 0.046 114.596 114.554 -0.006 0.000 3.088 202 T HA 0.262 4.607 4.350 -0.008 0.000 0.259 202 T C 0.562 175.254 174.700 -0.014 0.000 1.122 202 T CA 0.294 62.386 62.100 -0.014 0.000 1.095 202 T CB -0.084 68.776 68.868 -0.013 0.000 0.930 202 T HN 0.292 nan 8.240 nan 0.000 0.508 203 S N 3.467 119.161 115.700 -0.009 0.000 2.475 203 S HA 0.559 5.024 4.470 -0.008 0.000 0.298 203 S C -2.443 172.147 174.600 -0.016 0.000 1.119 203 S CA -1.224 56.968 58.200 -0.013 0.000 1.085 203 S CB 1.487 64.680 63.200 -0.011 0.000 1.028 203 S HN 0.362 nan 8.310 nan 0.000 0.489 204 P HA 0.282 nan 4.420 nan 0.000 0.274 204 P C -0.887 176.389 177.300 -0.040 0.000 1.231 204 P CA -0.384 62.694 63.100 -0.038 0.000 0.790 204 P CB 0.490 32.159 31.700 -0.052 0.000 0.951 205 I N 1.533 122.074 120.570 -0.048 0.000 2.337 205 I HA 0.163 4.328 4.170 -0.008 0.000 0.291 205 I C 0.160 176.232 176.117 -0.074 0.000 1.046 205 I CA -0.597 60.673 61.300 -0.050 0.000 1.324 205 I CB 0.952 38.925 38.000 -0.045 0.000 1.409 205 I HN -0.012 nan 8.210 nan 0.000 0.494 206 V N 7.415 127.289 119.914 -0.067 0.000 2.417 206 V HA 0.443 4.558 4.120 -0.008 0.000 0.291 206 V C 0.017 176.065 176.094 -0.076 0.000 1.024 206 V CA -0.765 61.484 62.300 -0.084 0.000 0.861 206 V CB 1.587 33.369 31.823 -0.069 0.000 0.985 206 V HN 0.560 nan 8.190 nan 0.000 0.436 207 K N 2.830 123.170 120.400 -0.099 0.000 2.316 207 K HA 0.808 5.123 4.320 -0.008 0.000 0.251 207 K C -0.912 175.659 176.600 -0.049 0.000 0.934 207 K CA -0.479 55.766 56.287 -0.070 0.000 0.802 207 K CB 2.377 34.825 32.500 -0.086 0.000 1.171 207 K HN 0.677 nan 8.250 nan 0.000 0.426 208 S N 1.211 116.917 115.700 0.010 0.000 2.607 208 S HA 0.764 5.229 4.470 -0.008 0.000 0.273 208 S C -1.250 173.449 174.600 0.164 0.000 1.148 208 S CA -0.892 57.322 58.200 0.024 0.000 0.833 208 S CB 1.186 64.367 63.200 -0.032 0.000 1.130 208 S HN 0.541 nan 8.310 nan 0.000 0.470 209 F N -0.692 119.318 119.950 0.100 0.000 2.662 209 F HA 0.686 5.208 4.527 -0.008 0.000 0.312 209 F C -1.204 174.685 175.800 0.148 0.000 1.113 209 F CA -1.005 57.056 58.000 0.102 0.000 0.951 209 F CB 1.019 40.078 39.000 0.098 0.000 1.344 209 F HN 0.339 nan 8.300 nan 0.000 0.462 210 N N 2.189 121.063 118.700 0.290 0.000 2.421 210 N HA 0.328 5.063 4.740 -0.008 0.000 0.285 210 N C -0.618 175.122 175.510 0.383 0.000 1.027 210 N CA -0.693 52.478 53.050 0.202 0.000 0.918 210 N CB 2.355 40.909 38.487 0.112 0.000 1.152 210 N HN 0.762 nan 8.380 nan 0.000 0.485 211 R N 0.000 120.700 120.500 0.333 0.000 2.786 211 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 211 R CA 0.000 56.263 56.100 0.272 0.000 0.921 211 R CB 0.000 30.321 30.300 0.035 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535