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 3nfs_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcSASSSIS YMHWYQQKPG KAPKLLIYTT DATA SEQUENCE SNLASGVPAR FSGSGSGTEF TLTISSLQPD DFATYYcHQR STYPLTFGQG DATA SEQUENCE TKVEVKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 I N 0.884 121.454 120.570 0.000 0.000 2.315 2 I HA 0.296 4.468 4.170 0.002 0.000 0.291 2 I C -0.452 175.660 176.117 -0.009 0.000 1.006 2 I CA -0.664 60.630 61.300 -0.011 0.000 1.265 2 I CB 0.991 38.970 38.000 -0.036 0.000 1.387 2 I HN 0.149 nan 8.210 nan 0.000 0.475 3 Q N 6.311 126.113 119.800 0.004 0.000 2.306 3 Q HA 0.639 4.981 4.340 0.002 0.000 0.265 3 Q C -0.991 175.018 176.000 0.015 0.000 1.022 3 Q CA -0.865 54.949 55.803 0.018 0.000 0.853 3 Q CB 2.812 31.569 28.738 0.032 0.000 1.327 3 Q HN 0.529 nan 8.270 nan 0.000 0.449 4 M N 0.957 120.572 119.600 0.024 0.000 2.134 4 M HA 0.304 4.785 4.480 0.002 0.000 0.310 4 M C -0.592 175.744 176.300 0.060 0.000 0.966 4 M CA -0.170 55.146 55.300 0.026 0.000 0.922 4 M CB 1.998 34.585 32.600 -0.022 0.000 1.537 4 M HN 0.257 nan 8.290 nan 0.000 0.424 5 T N 3.010 117.605 114.554 0.069 0.000 2.780 5 T HA 0.370 4.721 4.350 0.002 0.000 0.294 5 T C -0.078 174.684 174.700 0.103 0.000 0.949 5 T CA -0.610 61.539 62.100 0.083 0.000 1.074 5 T CB 0.417 69.329 68.868 0.073 0.000 0.910 5 T HN 0.550 nan 8.240 nan 0.000 0.501 6 Q N 1.531 121.402 119.800 0.119 0.000 2.214 6 Q HA 0.606 4.947 4.340 0.002 0.000 0.251 6 Q C -0.504 175.578 176.000 0.136 0.000 0.936 6 Q CA -0.631 55.264 55.803 0.153 0.000 0.894 6 Q CB 1.514 30.358 28.738 0.177 0.000 1.252 6 Q HN 0.511 nan 8.270 nan 0.000 0.448 7 S N 2.242 118.032 115.700 0.150 0.000 2.557 7 S HA 0.544 5.015 4.470 0.002 0.000 0.291 7 S C -2.503 172.162 174.600 0.108 0.000 1.116 7 S CA -1.137 57.131 58.200 0.114 0.000 0.992 7 S CB 1.636 64.894 63.200 0.096 0.000 1.028 7 S HN 0.420 nan 8.310 nan 0.000 0.484 8 P HA 0.402 nan 4.420 nan 0.000 0.280 8 P C 0.287 177.640 177.300 0.089 0.000 1.272 8 P CA -0.523 62.625 63.100 0.079 0.000 0.819 8 P CB 0.903 32.642 31.700 0.066 0.000 1.122 9 S N -0.637 115.111 115.700 0.079 0.000 2.359 9 S HA -0.032 4.439 4.470 0.002 0.000 0.224 9 S C 0.708 175.356 174.600 0.080 0.000 1.035 9 S CA 1.452 59.698 58.200 0.078 0.000 1.018 9 S CB -0.489 62.751 63.200 0.067 0.000 0.876 9 S HN 0.635 nan 8.310 nan 0.000 0.448 10 T N 1.043 115.644 114.554 0.077 0.000 2.893 10 T HA 0.658 5.009 4.350 0.002 0.000 0.293 10 T C -1.230 173.525 174.700 0.092 0.000 1.027 10 T CA -0.515 61.638 62.100 0.088 0.000 0.988 10 T CB 2.216 71.129 68.868 0.076 0.000 1.043 10 T HN 0.132 nan 8.240 nan 0.000 0.461 11 L N 1.839 123.131 121.223 0.114 0.000 2.436 11 L HA 0.722 5.064 4.340 0.002 0.000 0.268 11 L C -0.953 176.009 176.870 0.154 0.000 0.974 11 L CA -0.203 54.706 54.840 0.114 0.000 0.826 11 L CB 2.172 44.289 42.059 0.096 0.000 1.291 11 L HN 0.627 nan 8.230 nan 0.000 0.406 12 S N 3.845 119.634 115.700 0.149 0.000 2.433 12 S HA 0.927 5.399 4.470 0.002 0.000 0.310 12 S C -0.431 174.272 174.600 0.171 0.000 1.097 12 S CA -0.267 58.045 58.200 0.187 0.000 1.103 12 S CB 1.345 64.661 63.200 0.193 0.000 0.992 12 S HN 0.873 nan 8.310 nan 0.000 0.469 13 A N 2.610 125.566 122.820 0.226 0.000 2.539 13 A HA 0.830 5.152 4.320 0.002 0.000 0.296 13 A C -0.436 177.301 177.584 0.254 0.000 1.073 13 A CA -0.783 51.369 52.037 0.191 0.000 0.700 13 A CB 1.383 20.461 19.000 0.130 0.000 1.296 13 A HN 0.591 nan 8.150 nan 0.000 0.405 14 S N -0.031 115.764 115.700 0.158 0.000 2.617 14 S HA 0.485 4.956 4.470 0.002 0.000 0.283 14 S C 0.139 174.829 174.600 0.150 0.000 1.189 14 S CA -0.617 57.674 58.200 0.152 0.000 1.036 14 S CB 1.459 64.700 63.200 0.069 0.000 1.014 14 S HN 0.772 nan 8.310 nan 0.000 0.522 15 V N 2.468 122.491 119.914 0.182 0.000 2.539 15 V HA 0.291 4.413 4.120 0.002 0.000 0.300 15 V C 1.468 177.576 176.094 0.024 0.000 1.019 15 V CA 1.568 63.931 62.300 0.105 0.000 1.160 15 V CB -0.562 31.330 31.823 0.116 0.000 0.901 15 V HN 1.312 nan 8.190 nan 0.000 0.481 16 G N 3.523 112.307 108.800 -0.028 0.000 2.179 16 G HA2 -0.168 3.794 3.960 0.002 0.000 0.220 16 G HA3 -0.168 3.794 3.960 0.002 0.000 0.220 16 G C -0.090 174.778 174.900 -0.054 0.000 0.990 16 G CA -0.037 45.036 45.100 -0.044 0.000 0.646 16 G HN 0.664 nan 8.290 nan 0.000 0.517 17 D N -0.094 120.275 120.400 -0.052 0.000 2.360 17 D HA 0.446 5.087 4.640 0.002 0.000 0.242 17 D C 0.885 177.130 176.300 -0.092 0.000 1.184 17 D CA -0.181 53.788 54.000 -0.053 0.000 0.930 17 D CB 0.567 41.352 40.800 -0.026 0.000 1.161 17 D HN 0.431 nan 8.370 nan 0.000 0.447 18 R N 0.872 121.323 120.500 -0.081 0.000 2.198 18 R HA 0.388 4.729 4.340 0.002 0.000 0.339 18 R C -1.447 174.791 176.300 -0.104 0.000 1.020 18 R CA -0.493 55.545 56.100 -0.103 0.000 0.864 18 R CB 0.249 30.500 30.300 -0.082 0.000 1.105 18 R HN 0.103 nan 8.270 nan 0.000 0.463 19 V N 4.433 124.259 119.914 -0.147 0.000 2.394 19 V HA 0.343 4.464 4.120 0.002 0.000 0.282 19 V C -0.267 175.731 176.094 -0.160 0.000 1.031 19 V CA -0.519 61.694 62.300 -0.146 0.000 0.881 19 V CB 1.835 33.546 31.823 -0.187 0.000 0.982 19 V HN 0.843 nan 8.190 nan 0.000 0.451 20 T N 6.106 120.592 114.554 -0.114 0.000 2.864 20 T HA 0.639 4.991 4.350 0.002 0.000 0.310 20 T C -0.410 174.247 174.700 -0.073 0.000 1.040 20 T CA -0.137 61.899 62.100 -0.107 0.000 0.977 20 T CB 0.715 69.543 68.868 -0.067 0.000 0.976 20 T HN 0.366 nan 8.240 nan 0.000 0.459 21 I N 2.719 123.225 120.570 -0.108 0.000 2.378 21 I HA 0.339 4.510 4.170 0.002 0.000 0.291 21 I C 0.389 176.579 176.117 0.121 0.000 0.992 21 I CA -0.572 60.727 61.300 -0.002 0.000 1.154 21 I CB 1.691 39.681 38.000 -0.017 0.000 1.315 21 I HN 0.461 nan 8.210 nan 0.000 0.448 22 T N 4.778 119.453 114.554 0.202 0.000 2.837 22 T HA 0.232 4.583 4.350 0.002 0.000 0.285 22 T C -0.721 174.195 174.700 0.359 0.000 0.984 22 T CA -0.307 61.950 62.100 0.262 0.000 1.049 22 T CB 1.148 70.109 68.868 0.156 0.000 0.947 22 T HN 0.621 nan 8.240 nan 0.000 0.472 23 c N 3.670 122.516 118.600 0.410 0.000 2.321 23 c HA 0.590 5.162 4.570 0.002 0.000 0.323 23 c C 0.116 174.341 174.090 0.225 0.000 1.191 23 c CA -0.555 55.930 56.329 0.260 0.000 1.455 23 c CB -0.874 41.693 42.510 0.096 0.000 2.083 23 c HN 0.853 nan 8.230 nan 0.000 0.442 24 S N 4.601 120.393 115.700 0.154 0.000 2.434 24 S HA 0.619 5.091 4.470 0.002 0.000 0.318 24 S C 0.364 175.021 174.600 0.095 0.000 1.062 24 S CA -0.307 57.973 58.200 0.134 0.000 1.116 24 S CB 0.909 64.170 63.200 0.103 0.000 0.977 24 S HN 1.028 nan 8.310 nan 0.000 0.480 25 A N 2.457 125.339 122.820 0.104 0.000 2.313 25 A HA 0.512 4.833 4.320 0.002 0.000 0.261 25 A C 1.308 178.922 177.584 0.049 0.000 1.090 25 A CA -0.204 51.864 52.037 0.052 0.000 0.807 25 A CB 0.214 19.236 19.000 0.036 0.000 1.055 25 A HN 0.817 nan 8.150 nan 0.000 0.492 26 S N -0.863 114.854 115.700 0.028 0.000 2.503 26 S HA 0.303 4.775 4.470 0.002 0.000 0.215 26 S C 0.632 175.246 174.600 0.022 0.000 1.003 26 S CA 0.658 58.874 58.200 0.027 0.000 0.910 26 S CB -0.218 62.995 63.200 0.022 0.000 0.790 26 S HN 1.409 nan 8.310 nan 0.000 0.514 27 S N 0.364 116.074 115.700 0.018 0.000 2.596 27 S HA 0.575 5.047 4.470 0.002 0.000 0.270 27 S C -0.662 173.947 174.600 0.015 0.000 1.155 27 S CA -0.371 57.836 58.200 0.013 0.000 0.827 27 S CB 1.512 64.714 63.200 0.003 0.000 1.130 27 S HN 0.365 nan 8.310 nan 0.000 0.467 28 S N 2.570 118.278 115.700 0.013 0.000 2.575 28 S HA 0.342 4.813 4.470 0.002 0.000 0.295 28 S C -0.050 174.549 174.600 -0.002 0.000 1.267 28 S CA -0.245 57.965 58.200 0.016 0.000 1.074 28 S CB -0.657 62.544 63.200 0.001 0.000 0.829 28 S HN 0.736 nan 8.310 nan 0.000 0.497 29 I N 3.803 124.382 120.570 0.016 0.000 2.828 29 I HA 0.455 4.626 4.170 0.002 0.000 0.302 29 I C 0.776 176.868 176.117 -0.042 0.000 1.101 29 I CA -0.486 60.788 61.300 -0.044 0.000 1.031 29 I CB 1.610 39.541 38.000 -0.115 0.000 1.231 29 I HN 0.781 nan 8.210 nan 0.000 0.427 30 S N 5.083 120.698 115.700 -0.141 0.000 2.348 30 S HA 0.121 4.592 4.470 0.002 0.000 0.219 30 S C 0.200 174.477 174.600 -0.540 0.000 1.033 30 S CA 0.568 58.553 58.200 -0.359 0.000 0.974 30 S CB -0.396 62.549 63.200 -0.425 0.000 0.868 30 S HN 0.688 nan 8.310 nan 0.000 0.459 31 Y N -0.121 120.144 120.300 -0.059 0.000 2.545 31 Y HA 0.756 5.308 4.550 0.003 0.000 0.348 31 Y C -0.395 175.234 175.900 -0.452 0.000 1.002 31 Y CA -1.285 56.720 58.100 -0.158 0.000 1.039 31 Y CB 1.701 40.068 38.460 -0.156 0.000 1.271 31 Y HN 0.084 nan 8.280 nan 0.000 0.467 32 M N 1.424 120.771 119.600 -0.422 0.000 2.535 32 M HA 0.510 4.992 4.480 0.002 0.000 0.314 32 M C -1.691 174.306 176.300 -0.505 0.000 1.153 32 M CA -0.443 54.515 55.300 -0.571 0.000 0.924 32 M CB 1.390 33.479 32.600 -0.852 0.000 1.710 32 M HN 0.711 nan 8.290 nan 0.000 0.451 33 H N 0.805 119.765 119.070 -0.185 0.000 2.747 33 H HA 0.683 5.241 4.556 0.002 0.000 0.371 33 H C -1.840 173.443 175.328 -0.075 0.000 1.161 33 H CA -0.474 55.586 56.048 0.020 0.000 1.167 33 H CB 1.205 31.038 29.762 0.119 0.000 1.732 33 H HN 0.653 nan 8.280 nan 0.000 0.544 34 W N 1.329 122.750 121.300 0.202 0.000 2.739 34 W HA 0.490 5.152 4.660 0.003 0.000 0.331 34 W C -1.235 175.349 176.519 0.108 0.000 1.049 34 W CA -0.579 56.905 57.345 0.232 0.000 1.234 34 W CB 1.019 30.582 29.460 0.173 0.000 1.404 34 W HN 0.448 nan 8.180 nan 0.000 0.477 35 Y N 1.216 121.808 120.300 0.486 0.000 2.549 35 Y HA 0.455 5.006 4.550 0.002 0.000 0.339 35 Y C 0.153 176.245 175.900 0.320 0.000 1.053 35 Y CA -1.165 57.142 58.100 0.345 0.000 1.105 35 Y CB 2.102 40.738 38.460 0.293 0.000 1.258 35 Y HN 0.301 nan 8.280 nan 0.000 0.478 36 Q N 2.120 122.088 119.800 0.280 0.000 2.342 36 Q HA 0.439 4.780 4.340 0.002 0.000 0.267 36 Q C -1.693 174.313 176.000 0.011 0.000 1.038 36 Q CA -0.864 54.905 55.803 -0.057 0.000 0.832 36 Q CB 2.225 30.845 28.738 -0.197 0.000 1.323 36 Q HN 0.804 nan 8.270 nan 0.000 0.448 37 Q N 2.567 122.324 119.800 -0.072 0.000 2.331 37 Q HA 0.441 4.782 4.340 0.002 0.000 0.272 37 Q C -1.757 174.225 176.000 -0.030 0.000 1.062 37 Q CA -0.583 55.231 55.803 0.019 0.000 0.806 37 Q CB 2.038 30.868 28.738 0.153 0.000 1.312 37 Q HN 0.513 nan 8.270 nan 0.000 0.431 38 K N 3.340 123.739 120.400 -0.002 0.000 2.270 38 K HA 0.490 4.811 4.320 0.002 0.000 0.255 38 K C -2.588 174.025 176.600 0.022 0.000 0.936 38 K CA -2.084 54.209 56.287 0.011 0.000 0.809 38 K CB 1.726 34.236 32.500 0.017 0.000 1.131 38 K HN 0.410 nan 8.250 nan 0.000 0.427 39 P HA -0.150 nan 4.420 nan 0.000 0.257 39 P C 0.534 177.843 177.300 0.015 0.000 1.153 39 P CA 1.402 64.518 63.100 0.027 0.000 0.762 39 P CB 0.195 31.915 31.700 0.033 0.000 0.743 40 G N 1.568 110.372 108.800 0.007 0.000 2.159 40 G HA2 -0.217 3.745 3.960 0.002 0.000 0.256 40 G HA3 -0.217 3.745 3.960 0.002 0.000 0.256 40 G C -0.004 174.892 174.900 -0.007 0.000 0.977 40 G CA -0.137 44.962 45.100 -0.002 0.000 0.652 40 G HN 0.546 nan 8.290 nan 0.000 0.531 41 K N -0.047 120.349 120.400 -0.006 0.000 2.328 41 K HA 0.779 5.101 4.320 0.002 0.000 0.246 41 K C 0.265 176.850 176.600 -0.024 0.000 0.955 41 K CA -0.203 56.079 56.287 -0.009 0.000 0.817 41 K CB 2.151 34.653 32.500 0.003 0.000 1.208 41 K HN 0.645 nan 8.250 nan 0.000 0.432 42 A N 3.113 125.915 122.820 -0.030 0.000 2.425 42 A HA 0.331 4.652 4.320 0.002 0.000 0.249 42 A C -1.927 175.645 177.584 -0.020 0.000 1.084 42 A CA -0.912 51.094 52.037 -0.052 0.000 0.781 42 A CB -0.634 18.338 19.000 -0.047 0.000 1.019 42 A HN 0.408 nan 8.150 nan 0.000 0.490 43 P HA 0.170 nan 4.420 nan 0.000 0.269 43 P C -0.720 176.699 177.300 0.198 0.000 1.215 43 P CA 0.035 63.176 63.100 0.069 0.000 0.780 43 P CB 0.530 32.228 31.700 -0.005 0.000 0.898 44 K N 1.098 121.642 120.400 0.240 0.000 2.182 44 K HA 0.369 4.690 4.320 0.002 0.000 0.262 44 K C -0.262 176.436 176.600 0.164 0.000 0.957 44 K CA -1.072 55.328 56.287 0.188 0.000 0.842 44 K CB 1.110 33.648 32.500 0.063 0.000 1.099 44 K HN 0.301 nan 8.250 nan 0.000 0.438 45 L N 4.423 125.634 121.223 -0.020 0.000 2.367 45 L HA 0.109 4.451 4.340 0.002 0.000 0.275 45 L C 0.073 176.846 176.870 -0.162 0.000 1.129 45 L CA 0.689 55.306 54.840 -0.371 0.000 0.839 45 L CB 0.269 42.168 42.059 -0.268 0.000 1.133 45 L HN 0.738 nan 8.230 nan 0.000 0.453 46 L N 4.900 126.034 121.223 -0.149 0.000 2.588 46 L HA 0.337 4.679 4.340 0.002 0.000 0.194 46 L C -0.161 176.706 176.870 -0.005 0.000 1.070 46 L CA -0.159 54.609 54.840 -0.121 0.000 0.852 46 L CB 0.134 42.061 42.059 -0.221 0.000 1.199 46 L HN 0.398 nan 8.230 nan 0.000 0.486 47 I N 0.727 121.349 120.570 0.086 0.000 2.436 47 I HA 0.280 4.451 4.170 0.002 0.000 0.289 47 I C -0.952 175.297 176.117 0.219 0.000 1.010 47 I CA -0.609 60.773 61.300 0.137 0.000 1.098 47 I CB 1.305 39.441 38.000 0.226 0.000 1.266 47 I HN 0.051 nan 8.210 nan 0.000 0.434 48 Y N 2.307 122.660 120.300 0.087 0.000 2.487 48 Y HA 0.567 5.118 4.550 0.002 0.000 0.337 48 Y C 0.814 176.695 175.900 -0.033 0.000 1.076 48 Y CA -1.386 56.794 58.100 0.132 0.000 1.115 48 Y CB 0.719 39.264 38.460 0.142 0.000 1.235 48 Y HN 0.735 nan 8.280 nan 0.000 0.468 49 T N 0.299 114.759 114.554 -0.157 0.000 3.044 49 T HA -0.327 4.024 4.350 0.002 0.000 0.450 49 T C 0.701 175.338 174.700 -0.105 0.000 0.774 49 T CA 1.510 63.429 62.100 -0.301 0.000 2.290 49 T CB -2.436 66.216 68.868 -0.360 0.000 1.648 49 T HN 2.151 nan 8.240 nan 0.000 0.569 50 T N -0.000 114.525 114.554 -0.048 0.000 12.481 50 T HA -0.394 3.957 4.350 0.002 0.000 0.418 50 T C 1.188 175.982 174.700 0.156 0.000 1.450 50 T CA 3.139 65.358 62.100 0.197 0.000 2.393 50 T CB -1.806 67.292 68.868 0.384 0.000 2.837 50 T HN 2.360 nan 8.240 nan 0.000 0.792 51 S N -0.356 115.351 115.700 0.012 0.000 2.817 51 S HA 0.368 4.839 4.470 0.002 0.000 0.262 51 S C -0.070 174.440 174.600 -0.151 0.000 1.051 51 S CA -0.442 57.738 58.200 -0.034 0.000 1.185 51 S CB 0.271 63.466 63.200 -0.008 0.000 1.152 51 S HN 0.646 nan 8.310 nan 0.000 0.653 52 N N 2.350 120.840 118.700 -0.349 0.000 2.434 52 N HA 0.395 5.137 4.740 0.002 0.000 0.272 52 N C -0.840 174.359 175.510 -0.519 0.000 1.040 52 N CA -0.206 52.489 53.050 -0.592 0.000 0.956 52 N CB 1.426 39.180 38.487 -1.221 0.000 1.108 52 N HN 0.363 nan 8.380 nan 0.000 0.481 53 L N 1.796 122.904 121.223 -0.192 0.000 2.380 53 L HA 0.264 4.605 4.340 0.002 0.000 0.273 53 L C 1.028 178.011 176.870 0.188 0.000 1.138 53 L CA -0.444 54.395 54.840 -0.002 0.000 0.832 53 L CB 0.608 42.686 42.059 0.033 0.000 1.124 53 L HN 0.455 nan 8.230 nan 0.000 0.454 54 A N 2.442 125.396 122.820 0.223 0.000 2.322 54 A HA 0.429 4.750 4.320 0.002 0.000 0.269 54 A C 0.380 178.033 177.584 0.113 0.000 1.094 54 A CA -0.446 51.727 52.037 0.226 0.000 0.807 54 A CB 0.514 19.592 19.000 0.130 0.000 1.047 54 A HN 0.778 nan 8.150 nan 0.000 0.487 55 S N 0.683 116.431 115.700 0.080 0.000 2.552 55 S HA 0.408 4.879 4.470 0.002 0.000 0.289 55 S C 1.254 175.878 174.600 0.040 0.000 1.304 55 S CA 0.337 58.569 58.200 0.053 0.000 1.063 55 S CB 0.426 63.645 63.200 0.032 0.000 0.848 55 S HN 2.597 nan 8.310 nan 0.000 0.499 56 G N 1.461 110.285 108.800 0.042 0.000 2.284 56 G HA2 -0.273 3.688 3.960 0.002 0.000 0.247 56 G HA3 -0.273 3.688 3.960 0.002 0.000 0.247 56 G C 0.139 175.068 174.900 0.049 0.000 1.012 56 G CA -0.045 45.079 45.100 0.039 0.000 0.618 56 G HN 1.345 nan 8.290 nan 0.000 0.521 57 V N 3.562 123.502 119.914 0.044 0.000 2.521 57 V HA 0.379 4.500 4.120 0.002 0.000 0.286 57 V C -1.081 175.090 176.094 0.128 0.000 1.034 57 V CA -0.791 61.536 62.300 0.045 0.000 1.045 57 V CB 0.879 32.682 31.823 -0.032 0.000 0.974 57 V HN 0.256 nan 8.190 nan 0.000 0.480 58 P HA 0.166 nan 4.420 nan 0.000 0.269 58 P C 0.315 177.748 177.300 0.222 0.000 1.209 58 P CA -0.214 63.012 63.100 0.210 0.000 0.776 58 P CB 0.683 32.517 31.700 0.223 0.000 0.876 59 A N 3.076 125.955 122.820 0.099 0.000 2.252 59 A HA -0.085 4.236 4.320 0.002 0.000 0.207 59 A C 1.684 179.265 177.584 -0.005 0.000 1.194 59 A CA 0.272 52.343 52.037 0.057 0.000 0.809 59 A CB -0.862 18.153 19.000 0.025 0.000 0.814 59 A HN 0.632 nan 8.150 nan 0.000 0.482 60 R N -1.612 118.848 120.500 -0.066 0.000 2.276 60 R HA 0.110 4.451 4.340 0.002 0.000 0.203 60 R C -0.644 175.438 176.300 -0.364 0.000 1.017 60 R CA 0.161 56.116 56.100 -0.241 0.000 1.010 60 R CB -0.335 29.759 30.300 -0.344 0.000 0.900 60 R HN 0.346 nan 8.270 nan 0.000 0.469 61 F N 2.104 122.002 119.950 -0.087 0.000 2.404 61 F HA 0.319 4.847 4.527 0.002 0.000 0.345 61 F C 0.537 176.262 175.800 -0.124 0.000 1.110 61 F CA -0.413 57.515 58.000 -0.121 0.000 1.130 61 F CB 1.653 40.603 39.000 -0.083 0.000 1.129 61 F HN 0.052 nan 8.300 nan 0.000 0.500 62 S N 1.289 116.987 115.700 -0.003 0.000 2.588 62 S HA 0.948 5.419 4.470 0.002 0.000 0.275 62 S C -0.718 173.800 174.600 -0.136 0.000 1.130 62 S CA -0.804 57.363 58.200 -0.055 0.000 0.855 62 S CB 1.832 64.992 63.200 -0.067 0.000 1.116 62 S HN 0.941 nan 8.310 nan 0.000 0.472 63 G N 0.021 108.762 108.800 -0.100 0.000 2.563 63 G HA2 0.783 4.745 3.960 0.002 0.000 0.302 63 G HA3 0.783 4.745 3.960 0.002 0.000 0.302 63 G C -0.735 174.170 174.900 0.009 0.000 1.301 63 G CA -0.299 44.747 45.100 -0.089 0.000 0.965 63 G HN 1.703 nan 8.290 nan 0.000 0.480 64 S N -0.899 114.841 115.700 0.067 0.000 2.672 64 S HA 0.947 5.418 4.470 0.002 0.000 0.271 64 S C -0.024 174.589 174.600 0.021 0.000 1.171 64 S CA 0.439 58.664 58.200 0.041 0.000 0.817 64 S CB 1.422 64.607 63.200 -0.025 0.000 1.150 64 S HN 2.760 nan 8.310 nan 0.000 0.478 65 G N -0.037 108.669 108.800 -0.158 0.000 2.479 65 G HA2 0.452 4.413 3.960 0.002 0.000 0.686 65 G HA3 0.452 4.413 3.960 0.002 0.000 0.686 65 G C -0.447 173.967 174.900 -0.810 0.000 1.295 65 G CA 0.288 45.103 45.100 -0.475 0.000 0.922 65 G HN 2.416 nan 8.290 nan 0.000 0.582 66 S N -1.283 113.811 115.700 -1.010 0.000 2.643 66 S HA 0.970 5.441 4.470 0.002 0.000 0.270 66 S C 1.238 175.543 174.600 -0.491 0.000 1.166 66 S CA 0.746 58.505 58.200 -0.735 0.000 0.815 66 S CB 1.277 64.302 63.200 -0.291 0.000 1.139 66 S HN 3.100 nan 8.310 nan 0.000 0.472 67 G N 1.377 110.122 108.800 -0.092 0.000 3.274 67 G HA2 -0.337 3.625 3.960 0.002 0.000 0.313 67 G HA3 -0.337 3.625 3.960 0.002 0.000 0.313 67 G C 0.748 175.767 174.900 0.199 0.000 1.295 67 G CA 1.604 46.721 45.100 0.029 0.000 1.004 67 G HN 2.275 nan 8.290 nan 0.000 0.614 68 T N -2.205 112.438 114.554 0.148 0.000 3.209 68 T HA 0.582 4.933 4.350 0.002 0.000 0.295 68 T C 0.023 174.878 174.700 0.258 0.000 0.977 68 T CA 0.960 63.201 62.100 0.235 0.000 0.922 68 T CB 1.349 70.286 68.868 0.115 0.000 1.152 68 T HN 0.522 nan 8.240 nan 0.000 0.527 69 E N 0.854 121.114 120.200 0.099 0.000 2.186 69 E HA 0.644 4.995 4.350 0.002 0.000 0.255 69 E C -1.742 174.778 176.600 -0.134 0.000 0.881 69 E CA -0.669 55.763 56.400 0.054 0.000 0.752 69 E CB 0.628 30.311 29.700 -0.028 0.000 1.176 69 E HN 0.299 nan 8.360 nan 0.000 0.421 70 F N 1.225 121.252 119.950 0.129 0.000 2.551 70 F HA 0.571 5.099 4.527 0.002 0.000 0.316 70 F C 0.310 176.319 175.800 0.348 0.000 1.089 70 F CA -0.760 57.373 58.000 0.222 0.000 0.915 70 F CB 2.261 41.408 39.000 0.244 0.000 1.186 70 F HN 0.217 nan 8.300 nan 0.000 0.456 71 T N 0.659 115.464 114.554 0.419 0.000 2.893 71 T HA 0.776 5.127 4.350 0.002 0.000 0.291 71 T C -1.484 173.107 174.700 -0.180 0.000 1.028 71 T CA -0.791 61.421 62.100 0.186 0.000 0.995 71 T CB 1.899 70.785 68.868 0.029 0.000 1.051 71 T HN 0.598 nan 8.240 nan 0.000 0.470 72 L N 1.505 122.323 121.223 -0.675 0.000 2.341 72 L HA 0.788 5.129 4.340 0.002 0.000 0.278 72 L C -0.692 175.888 176.870 -0.482 0.000 1.005 72 L CA -0.004 54.276 54.840 -0.933 0.000 0.818 72 L CB 2.229 43.250 42.059 -1.730 0.000 1.259 72 L HN 0.931 nan 8.230 nan 0.000 0.418 73 T N 6.240 120.585 114.554 -0.348 0.000 2.812 73 T HA 0.584 4.935 4.350 0.002 0.000 0.282 73 T C -0.372 174.160 174.700 -0.279 0.000 0.990 73 T CA -0.147 61.798 62.100 -0.260 0.000 0.960 73 T CB 0.881 69.638 68.868 -0.184 0.000 0.948 73 T HN 0.443 nan 8.240 nan 0.000 0.438 74 I N 3.111 123.486 120.570 -0.325 0.000 2.328 74 I HA 0.209 4.380 4.170 0.002 0.000 0.287 74 I C 1.576 177.511 176.117 -0.303 0.000 1.012 74 I CA -0.566 60.479 61.300 -0.426 0.000 1.195 74 I CB 1.511 39.184 38.000 -0.545 0.000 1.350 74 I HN 0.725 nan 8.210 nan 0.000 0.464 75 S N 2.836 118.376 115.700 -0.267 0.000 2.387 75 S HA -0.047 4.425 4.470 0.002 0.000 0.226 75 S C 0.959 175.459 174.600 -0.167 0.000 1.026 75 S CA 0.252 58.343 58.200 -0.183 0.000 0.972 75 S CB 0.104 63.216 63.200 -0.147 0.000 0.814 75 S HN 0.563 nan 8.310 nan 0.000 0.477 76 S N 0.846 116.426 115.700 -0.200 0.000 2.789 76 S HA 0.542 5.013 4.470 0.002 0.000 0.286 76 S C -0.914 173.560 174.600 -0.211 0.000 1.153 76 S CA -0.827 57.274 58.200 -0.165 0.000 1.084 76 S CB 0.607 63.733 63.200 -0.124 0.000 1.036 76 S HN 0.411 nan 8.310 nan 0.000 0.484 77 L N 5.085 126.187 121.223 -0.203 0.000 2.453 77 L HA 0.407 4.748 4.340 0.002 0.000 0.272 77 L C 0.055 176.803 176.870 -0.203 0.000 1.182 77 L CA 1.094 55.779 54.840 -0.258 0.000 0.858 77 L CB 0.562 42.472 42.059 -0.249 0.000 1.120 77 L HN 0.624 nan 8.230 nan 0.000 0.474 78 Q N 5.245 124.900 119.800 -0.241 0.000 2.445 78 Q HA 0.438 4.780 4.340 0.002 0.000 0.281 78 Q C -1.958 173.995 176.000 -0.079 0.000 1.101 78 Q CA -1.762 53.974 55.803 -0.112 0.000 0.833 78 Q CB 1.022 29.716 28.738 -0.073 0.000 1.416 78 Q HN 0.354 nan 8.270 nan 0.000 0.451 79 P HA -0.101 nan 4.420 nan 0.000 0.219 79 P C 0.503 177.962 177.300 0.265 0.000 1.150 79 P CA 1.196 64.474 63.100 0.295 0.000 0.814 79 P CB 0.315 32.133 31.700 0.196 0.000 0.787 80 D N -0.858 119.623 120.400 0.134 0.000 2.312 80 D HA -0.126 4.515 4.640 0.002 0.000 0.211 80 D C 1.051 177.437 176.300 0.144 0.000 0.964 80 D CA 0.798 54.880 54.000 0.137 0.000 0.877 80 D CB -0.306 40.564 40.800 0.118 0.000 0.924 80 D HN -0.006 nan 8.370 nan 0.000 0.515 81 D N -0.628 119.803 120.400 0.053 0.000 2.348 81 D HA -0.041 4.600 4.640 0.002 0.000 0.211 81 D C -0.112 176.231 176.300 0.072 0.000 0.998 81 D CA 0.111 54.174 54.000 0.105 0.000 0.873 81 D CB -0.161 40.613 40.800 -0.043 0.000 0.925 81 D HN 0.256 nan 8.370 nan 0.000 0.524 82 F N 1.455 121.509 119.950 0.174 0.000 2.494 82 F HA 0.387 4.916 4.527 0.002 0.000 0.369 82 F C 0.985 176.842 175.800 0.096 0.000 1.098 82 F CA -0.190 57.896 58.000 0.144 0.000 1.154 82 F CB 0.270 39.322 39.000 0.088 0.000 1.103 82 F HN -0.139 nan 8.300 nan 0.000 0.549 83 A N 1.774 124.729 122.820 0.226 0.000 2.410 83 A HA 0.670 4.991 4.320 0.002 0.000 0.300 83 A C -0.786 176.758 177.584 -0.066 0.000 1.077 83 A CA -0.942 51.099 52.037 0.006 0.000 0.610 83 A CB 0.370 19.265 19.000 -0.175 0.000 1.371 83 A HN 0.335 nan 8.150 nan 0.000 0.510 84 T N 0.423 114.864 114.554 -0.189 0.000 2.928 84 T HA 0.664 5.015 4.350 0.002 0.000 0.284 84 T C -1.414 173.009 174.700 -0.461 0.000 1.008 84 T CA 0.359 62.330 62.100 -0.214 0.000 1.057 84 T CB 0.452 69.213 68.868 -0.179 0.000 1.018 84 T HN 0.385 nan 8.240 nan 0.000 0.493 85 Y N 0.678 120.873 120.300 -0.176 0.000 2.373 85 Y HA 0.510 5.061 4.550 0.002 0.000 0.336 85 Y C -0.968 174.879 175.900 -0.088 0.000 0.979 85 Y CA -1.053 57.057 58.100 0.018 0.000 1.080 85 Y CB 1.443 40.015 38.460 0.188 0.000 1.190 85 Y HN 0.574 nan 8.280 nan 0.000 0.446 86 Y N 1.668 122.244 120.300 0.460 0.000 2.409 86 Y HA 0.537 5.088 4.550 0.002 0.000 0.343 86 Y C 0.064 176.133 175.900 0.281 0.000 0.973 86 Y CA -1.509 56.793 58.100 0.337 0.000 1.064 86 Y CB 1.350 39.970 38.460 0.266 0.000 1.207 86 Y HN 0.722 nan 8.280 nan 0.000 0.452 87 c N 1.718 120.355 118.600 0.063 0.000 2.401 87 c HA 0.588 5.159 4.570 0.002 0.000 0.365 87 c C -0.219 173.839 174.090 -0.054 0.000 1.250 87 c CA -0.554 55.484 56.329 -0.485 0.000 2.131 87 c CB 0.039 41.801 42.510 -1.246 0.000 2.445 87 c HN 0.990 nan 8.230 nan 0.000 0.550 88 H N 2.291 121.238 119.070 -0.205 0.000 2.667 88 H HA 0.347 4.904 4.556 0.002 0.000 0.353 88 H C -1.234 173.980 175.328 -0.190 0.000 1.072 88 H CA -0.143 55.763 56.048 -0.237 0.000 1.214 88 H CB 1.593 31.281 29.762 -0.124 0.000 1.600 88 H HN 0.857 nan 8.280 nan 0.000 0.527 89 Q N 5.048 124.480 119.800 -0.613 0.000 2.325 89 Q HA 0.160 4.502 4.340 0.002 0.000 0.262 89 Q C -0.517 175.048 176.000 -0.724 0.000 0.968 89 Q CA -0.556 54.933 55.803 -0.523 0.000 0.877 89 Q CB 1.139 29.688 28.738 -0.315 0.000 1.253 89 Q HN 0.850 nan 8.270 nan 0.000 0.448 90 R N 2.529 122.707 120.500 -0.536 0.000 2.629 90 R HA 0.144 4.485 4.340 0.002 0.000 0.408 90 R C 0.167 176.333 176.300 -0.224 0.000 1.057 90 R CA 0.612 56.448 56.100 -0.440 0.000 1.119 90 R CB 0.448 30.424 30.300 -0.541 0.000 1.403 90 R HN 0.629 nan 8.270 nan 0.000 0.576 91 S N -1.366 114.221 115.700 -0.188 0.000 2.603 91 S HA 0.095 4.567 4.470 0.002 0.000 0.232 91 S C 0.209 174.681 174.600 -0.213 0.000 1.016 91 S CA -0.013 58.098 58.200 -0.148 0.000 0.976 91 S CB 0.649 63.824 63.200 -0.041 0.000 0.921 91 S HN 0.218 nan 8.310 nan 0.000 0.516 92 T N -0.705 113.704 114.554 -0.243 0.000 2.900 92 T HA 0.675 5.026 4.350 0.002 0.000 0.303 92 T C -1.450 173.121 174.700 -0.215 0.000 1.142 92 T CA -0.651 61.308 62.100 -0.235 0.000 1.007 92 T CB 0.951 69.752 68.868 -0.112 0.000 1.156 92 T HN 0.067 nan 8.240 nan 0.000 0.490 93 Y N 2.007 122.291 120.300 -0.028 0.000 2.310 93 Y HA 0.558 5.109 4.550 0.002 0.000 0.326 93 Y C -1.675 174.214 175.900 -0.018 0.000 1.151 93 Y CA -2.309 55.778 58.100 -0.022 0.000 1.195 93 Y CB 0.449 38.901 38.460 -0.013 0.000 1.210 93 Y HN 0.542 nan 8.280 nan 0.000 0.483 94 P HA 0.200 nan 4.420 nan 0.000 0.277 94 P C -0.686 176.693 177.300 0.132 0.000 1.240 94 P CA -0.426 62.785 63.100 0.185 0.000 0.798 94 P CB 1.041 32.797 31.700 0.094 0.000 0.979 95 L N 1.755 123.073 121.223 0.160 0.000 2.525 95 L HA 0.159 4.500 4.340 0.002 0.000 0.278 95 L C 1.108 177.978 176.870 -0.000 0.000 1.218 95 L CA 0.575 55.437 54.840 0.037 0.000 0.878 95 L CB -0.421 41.708 42.059 0.116 0.000 1.127 95 L HN 0.587 nan 8.230 nan 0.000 0.492 96 T N -0.843 113.640 114.554 -0.118 0.000 2.896 96 T HA 0.696 5.047 4.350 0.002 0.000 0.297 96 T C -0.756 173.836 174.700 -0.181 0.000 1.108 96 T CA -0.750 61.316 62.100 -0.056 0.000 1.004 96 T CB 1.752 70.616 68.868 -0.007 0.000 1.159 96 T HN 0.181 nan 8.240 nan 0.000 0.499 97 F N 0.197 120.189 119.950 0.070 0.000 2.546 97 F HA 0.688 5.216 4.527 0.002 0.000 0.320 97 F C 1.230 177.065 175.800 0.058 0.000 1.076 97 F CA -0.649 57.382 58.000 0.052 0.000 0.928 97 F CB 1.808 40.743 39.000 -0.109 0.000 1.189 97 F HN 1.038 nan 8.300 nan 0.000 0.465 98 G N 0.612 109.579 108.800 0.279 0.000 2.664 98 G HA2 0.192 4.154 3.960 0.002 0.000 0.242 98 G HA3 0.192 4.154 3.960 0.002 0.000 0.242 98 G C 0.403 175.506 174.900 0.338 0.000 1.225 98 G CA -0.489 44.748 45.100 0.228 0.000 0.849 98 G HN 0.843 nan 8.290 nan 0.000 0.581 99 Q N -0.150 119.797 119.800 0.245 0.000 2.364 99 Q HA 0.307 4.649 4.340 0.002 0.000 0.207 99 Q C 1.176 177.357 176.000 0.301 0.000 0.970 99 Q CA 0.459 56.408 55.803 0.244 0.000 0.888 99 Q CB -0.164 28.666 28.738 0.153 0.000 0.951 99 Q HN 1.376 nan 8.270 nan 0.000 0.469 100 G N -0.450 108.478 108.800 0.213 0.000 2.675 100 G HA2 -0.094 3.867 3.960 0.002 0.000 0.686 100 G HA3 -0.094 3.867 3.960 0.002 0.000 0.686 100 G C -0.773 174.102 174.900 -0.042 0.000 1.215 100 G CA -0.429 44.546 45.100 -0.208 0.000 0.777 100 G HN 0.078 nan 8.290 nan 0.000 0.638 101 T N 1.598 116.126 114.554 -0.043 0.000 2.949 101 T HA 0.477 4.828 4.350 0.002 0.000 0.300 101 T C 0.046 174.815 174.700 0.114 0.000 0.988 101 T CA -0.603 61.549 62.100 0.087 0.000 0.993 101 T CB 1.442 70.407 68.868 0.162 0.000 0.984 101 T HN 0.683 nan 8.240 nan 0.000 0.442 102 K N 3.375 123.836 120.400 0.102 0.000 2.285 102 K HA 0.517 4.838 4.320 0.002 0.000 0.286 102 K C -0.722 175.991 176.600 0.189 0.000 1.072 102 K CA -0.462 55.904 56.287 0.132 0.000 0.913 102 K CB 0.537 33.099 32.500 0.104 0.000 1.067 102 K HN 0.324 nan 8.250 nan 0.000 0.479 103 V N 5.065 125.136 119.914 0.261 0.000 2.350 103 V HA 0.246 4.367 4.120 0.002 0.000 0.276 103 V C -0.179 176.168 176.094 0.422 0.000 1.028 103 V CA -0.583 61.899 62.300 0.303 0.000 0.860 103 V CB 1.076 33.072 31.823 0.287 0.000 0.990 103 V HN 0.829 nan 8.190 nan 0.000 0.453 104 E N 2.718 123.143 120.200 0.375 0.000 2.299 104 E HA 0.613 4.965 4.350 0.002 0.000 0.260 104 E C -1.190 175.527 176.600 0.195 0.000 0.944 104 E CA -1.000 55.571 56.400 0.286 0.000 0.815 104 E CB 2.534 32.369 29.700 0.226 0.000 1.252 104 E HN 0.408 nan 8.360 nan 0.000 0.418 105 V N 1.925 121.718 119.914 -0.201 0.000 2.461 105 V HA 0.128 4.250 4.120 0.002 0.000 0.275 105 V C 0.242 176.287 176.094 -0.082 0.000 1.047 105 V CA -0.308 61.751 62.300 -0.401 0.000 0.955 105 V CB 0.708 32.092 31.823 -0.732 0.000 0.988 105 V HN 0.481 nan 8.190 nan 0.000 0.471 106 K N 3.906 124.305 120.400 -0.003 0.000 2.249 106 K HA 0.572 4.894 4.320 0.002 0.000 0.280 106 K C -0.194 176.283 176.600 -0.204 0.000 1.033 106 K CA -0.391 55.899 56.287 0.006 0.000 0.946 106 K CB 0.802 33.349 32.500 0.079 0.000 1.005 106 K HN 0.664 nan 8.250 nan 0.000 0.469 107 R N 0.496 120.732 120.500 -0.441 0.000 2.909 107 R HA 0.272 4.613 4.340 0.002 0.000 0.262 107 R C -1.145 174.933 176.300 -0.371 0.000 1.095 107 R CA -0.459 55.375 56.100 -0.444 0.000 0.965 107 R CB 0.825 30.797 30.300 -0.547 0.000 1.300 107 R HN 0.705 nan 8.270 nan 0.000 0.442 108 T N -1.171 113.250 114.554 -0.223 0.000 2.899 108 T HA 0.390 4.741 4.350 0.002 0.000 0.284 108 T C 0.197 174.954 174.700 0.094 0.000 1.004 108 T CA -0.654 61.428 62.100 -0.031 0.000 1.043 108 T CB 1.121 69.980 68.868 -0.015 0.000 1.013 108 T HN 0.369 nan 8.240 nan 0.000 0.518 109 V N 0.923 120.954 119.914 0.196 0.000 2.953 109 V HA 0.380 4.501 4.120 0.002 0.000 0.304 109 V C 0.242 176.474 176.094 0.230 0.000 1.138 109 V CA 0.729 63.195 62.300 0.276 0.000 1.266 109 V CB -0.028 31.914 31.823 0.198 0.000 0.923 109 V HN 1.378 nan 8.190 nan 0.000 0.505 110 A N 5.996 129.001 122.820 0.309 0.000 2.456 110 A HA 0.802 5.123 4.320 0.002 0.000 0.288 110 A C -0.262 177.449 177.584 0.212 0.000 1.042 110 A CA -0.083 52.084 52.037 0.217 0.000 0.738 110 A CB 1.148 20.257 19.000 0.181 0.000 1.266 110 A HN 1.956 nan 8.150 nan 0.000 0.407 111 A N 4.329 127.222 122.820 0.121 0.000 2.462 111 A HA 0.675 4.997 4.320 0.002 0.000 0.243 111 A C -2.085 175.483 177.584 -0.028 0.000 1.076 111 A CA -0.962 51.079 52.037 0.007 0.000 0.773 111 A CB -0.392 18.621 19.000 0.023 0.000 1.010 111 A HN 0.583 nan 8.150 nan 0.000 0.493 112 P HA 0.231 nan 4.420 nan 0.000 0.276 112 P C -0.601 176.658 177.300 -0.068 0.000 1.244 112 P CA -0.284 62.767 63.100 -0.082 0.000 0.801 112 P CB 0.890 32.332 31.700 -0.430 0.000 1.006 113 S N 0.364 116.081 115.700 0.028 0.000 2.475 113 S HA 0.357 4.828 4.470 0.002 0.000 0.281 113 S C 0.097 174.623 174.600 -0.123 0.000 1.198 113 S CA -0.627 57.541 58.200 -0.054 0.000 1.063 113 S CB 0.518 63.810 63.200 0.153 0.000 0.972 113 S HN 0.197 nan 8.310 nan 0.000 0.486 114 V N 4.258 123.934 119.914 -0.397 0.000 2.435 114 V HA 0.588 4.710 4.120 0.002 0.000 0.290 114 V C -0.916 174.818 176.094 -0.600 0.000 1.030 114 V CA -0.587 61.520 62.300 -0.321 0.000 0.881 114 V CB 0.384 32.049 31.823 -0.263 0.000 0.983 114 V HN 0.761 nan 8.190 nan 0.000 0.445 115 F N 4.250 124.136 119.950 -0.107 0.000 2.556 115 F HA 0.637 5.165 4.527 0.002 0.000 0.314 115 F C -0.257 175.352 175.800 -0.318 0.000 1.106 115 F CA -0.630 57.222 58.000 -0.246 0.000 0.911 115 F CB 1.893 40.708 39.000 -0.309 0.000 1.190 115 F HN 0.336 nan 8.300 nan 0.000 0.448 116 I N 3.052 123.512 120.570 -0.184 0.000 2.441 116 I HA 0.572 4.743 4.170 0.002 0.000 0.295 116 I C -1.624 174.343 176.117 -0.249 0.000 0.994 116 I CA -0.659 60.626 61.300 -0.025 0.000 1.144 116 I CB 1.064 39.200 38.000 0.226 0.000 1.314 116 I HN 0.444 nan 8.210 nan 0.000 0.445 117 F N 8.095 128.203 119.950 0.263 0.000 2.460 117 F HA 0.498 5.026 4.527 0.002 0.000 0.341 117 F C -2.101 173.677 175.800 -0.037 0.000 1.130 117 F CA -2.296 55.747 58.000 0.071 0.000 0.962 117 F CB 1.113 40.147 39.000 0.056 0.000 1.171 117 F HN 0.272 nan 8.300 nan 0.000 0.436 118 P HA 0.107 nan 4.420 nan 0.000 0.270 118 P C -2.555 174.622 177.300 -0.204 0.000 1.223 118 P CA -1.199 61.574 63.100 -0.544 0.000 0.785 118 P CB -0.007 31.081 31.700 -1.020 0.000 0.923 119 P HA -0.002 nan 4.420 nan 0.000 0.268 119 P C 0.308 177.509 177.300 -0.164 0.000 1.204 119 P CA 0.214 63.175 63.100 -0.232 0.000 0.768 119 P CB 0.191 31.636 31.700 -0.426 0.000 0.842 120 S N 1.510 117.139 115.700 -0.118 0.000 2.584 120 S HA 0.037 4.509 4.470 0.002 0.000 0.270 120 S C 0.893 175.450 174.600 -0.072 0.000 1.346 120 S CA -0.214 57.937 58.200 -0.082 0.000 1.018 120 S CB 0.380 63.538 63.200 -0.070 0.000 0.899 120 S HN 0.377 nan 8.310 nan 0.000 0.542 121 D N 0.631 121.005 120.400 -0.043 0.000 2.183 121 D HA -0.091 4.551 4.640 0.002 0.000 0.203 121 D C 1.759 178.042 176.300 -0.029 0.000 0.969 121 D CA 1.166 55.151 54.000 -0.025 0.000 0.842 121 D CB -0.290 40.504 40.800 -0.010 0.000 0.957 121 D HN 0.866 nan 8.370 nan 0.000 0.484 122 E N 0.798 120.977 120.200 -0.034 0.000 2.070 122 E HA -0.248 4.103 4.350 0.002 0.000 0.197 122 E C 2.005 178.580 176.600 -0.041 0.000 1.004 122 E CA 1.105 57.484 56.400 -0.034 0.000 0.805 122 E CB 0.067 29.745 29.700 -0.035 0.000 0.744 122 E HN 0.251 nan 8.360 nan 0.000 0.451 123 Q N 0.249 120.015 119.800 -0.057 0.000 2.079 123 Q HA -0.149 4.192 4.340 0.002 0.000 0.200 123 Q C 2.490 178.451 176.000 -0.065 0.000 0.974 123 Q CA 0.986 56.749 55.803 -0.066 0.000 0.840 123 Q CB -0.055 28.629 28.738 -0.090 0.000 0.898 123 Q HN 0.371 nan 8.270 nan 0.000 0.430 124 L N 0.761 121.943 121.223 -0.069 0.000 2.051 124 L HA -0.271 4.071 4.340 0.002 0.000 0.214 124 L C 2.530 179.389 176.870 -0.019 0.000 1.076 124 L CA 1.527 56.339 54.840 -0.048 0.000 0.758 124 L CB -0.451 41.596 42.059 -0.020 0.000 0.890 124 L HN 0.243 nan 8.230 nan 0.000 0.433 125 K N -0.216 120.174 120.400 -0.016 0.000 2.211 125 K HA -0.170 4.151 4.320 0.002 0.000 0.204 125 K C 2.164 178.758 176.600 -0.011 0.000 1.047 125 K CA 1.749 58.031 56.287 -0.009 0.000 0.935 125 K CB -0.151 32.343 32.500 -0.010 0.000 0.728 125 K HN 0.458 nan 8.250 nan 0.000 0.452 126 S N -1.093 114.596 115.700 -0.019 0.000 2.489 126 S HA 0.043 4.514 4.470 0.002 0.000 0.228 126 S C 1.459 176.050 174.600 -0.015 0.000 0.995 126 S CA 0.760 58.949 58.200 -0.019 0.000 0.934 126 S CB 0.354 63.538 63.200 -0.026 0.000 0.771 126 S HN 0.442 nan 8.310 nan 0.000 0.522 127 G N -0.212 108.580 108.800 -0.014 0.000 2.201 127 G HA2 -0.158 3.804 3.960 0.002 0.000 0.212 127 G HA3 -0.158 3.804 3.960 0.002 0.000 0.212 127 G C 0.108 175.001 174.900 -0.012 0.000 0.994 127 G CA 0.041 45.138 45.100 -0.005 0.000 0.644 127 G HN 0.645 nan 8.290 nan 0.000 0.508 128 T N 0.767 115.301 114.554 -0.033 0.000 2.829 128 T HA 0.764 5.115 4.350 0.002 0.000 0.280 128 T C -0.011 174.627 174.700 -0.103 0.000 0.999 128 T CA 0.429 62.498 62.100 -0.051 0.000 0.983 128 T CB 1.946 70.786 68.868 -0.047 0.000 0.968 128 T HN 1.363 nan 8.240 nan 0.000 0.446 129 A N 2.143 124.874 122.820 -0.149 0.000 2.330 129 A HA 0.770 5.091 4.320 0.002 0.000 0.327 129 A C -0.115 177.321 177.584 -0.247 0.000 1.155 129 A CA -0.657 51.202 52.037 -0.297 0.000 0.803 129 A CB 0.919 19.561 19.000 -0.596 0.000 1.208 129 A HN 0.678 nan 8.150 nan 0.000 0.477 130 S N 0.683 116.243 115.700 -0.233 0.000 2.473 130 S HA 0.606 5.077 4.470 0.002 0.000 0.307 130 S C -0.385 174.115 174.600 -0.167 0.000 1.094 130 S CA -0.480 57.616 58.200 -0.173 0.000 1.070 130 S CB 1.438 64.576 63.200 -0.104 0.000 1.019 130 S HN 0.624 nan 8.310 nan 0.000 0.480 131 V N 3.161 122.979 119.914 -0.160 0.000 2.581 131 V HA 0.671 4.793 4.120 0.002 0.000 0.303 131 V C -0.519 175.642 176.094 0.113 0.000 1.041 131 V CA -0.710 61.571 62.300 -0.031 0.000 0.907 131 V CB 1.714 33.453 31.823 -0.141 0.000 0.994 131 V HN 0.643 nan 8.190 nan 0.000 0.442 132 V N 2.770 122.928 119.914 0.406 0.000 2.577 132 V HA 0.401 4.522 4.120 0.002 0.000 0.303 132 V C -0.467 176.036 176.094 0.681 0.000 1.042 132 V CA -0.475 62.140 62.300 0.526 0.000 0.872 132 V CB 1.857 33.896 31.823 0.359 0.000 0.998 132 V HN 1.043 nan 8.190 nan 0.000 0.423 133 c N 6.620 125.587 118.600 0.611 0.000 2.329 133 c HA 0.829 5.401 4.570 0.002 0.000 0.329 133 c C -0.440 173.812 174.090 0.270 0.000 1.275 133 c CA -0.509 55.996 56.329 0.294 0.000 1.726 133 c CB 0.561 42.995 42.510 -0.127 0.000 2.291 133 c HN 0.843 nan 8.230 nan 0.000 0.514 134 L N 6.665 128.061 121.223 0.288 0.000 2.313 134 L HA 0.770 5.111 4.340 0.002 0.000 0.283 134 L C -1.292 175.720 176.870 0.237 0.000 1.013 134 L CA -0.139 54.889 54.840 0.314 0.000 0.816 134 L CB 1.358 43.690 42.059 0.454 0.000 1.236 134 L HN 0.572 nan 8.230 nan 0.000 0.419 135 L N 5.194 126.526 121.223 0.182 0.000 2.294 135 L HA 0.523 4.864 4.340 0.002 0.000 0.283 135 L C -0.461 176.616 176.870 0.345 0.000 1.015 135 L CA -0.067 54.825 54.840 0.087 0.000 0.831 135 L CB 1.040 42.944 42.059 -0.257 0.000 1.217 135 L HN 0.609 nan 8.230 nan 0.000 0.420 136 N N 3.446 122.351 118.700 0.343 0.000 2.408 136 N HA 0.363 5.105 4.740 0.002 0.000 0.280 136 N C -0.753 174.974 175.510 0.360 0.000 1.002 136 N CA -0.238 53.027 53.050 0.358 0.000 0.907 136 N CB 0.734 39.417 38.487 0.326 0.000 1.161 136 N HN 0.387 nan 8.380 nan 0.000 0.488 137 N N 2.012 120.880 118.700 0.280 0.000 2.610 137 N HA -0.219 4.522 4.740 0.002 0.000 0.271 137 N C -1.320 174.315 175.510 0.209 0.000 1.146 137 N CA 0.892 54.027 53.050 0.142 0.000 0.711 137 N CB -1.441 37.109 38.487 0.106 0.000 0.883 137 N HN 0.495 nan 8.380 nan 0.000 0.548 138 F N -1.212 118.791 119.950 0.089 0.000 2.640 138 F HA 0.839 5.367 4.527 0.002 0.000 0.324 138 F C -0.699 175.264 175.800 0.271 0.000 1.077 138 F CA -1.309 56.735 58.000 0.073 0.000 0.965 138 F CB 1.491 40.404 39.000 -0.145 0.000 1.351 138 F HN 0.034 nan 8.300 nan 0.000 0.487 139 Y N 1.809 122.305 120.300 0.327 0.000 2.482 139 Y HA 0.548 5.100 4.550 0.002 0.000 0.334 139 Y C -2.933 173.259 175.900 0.487 0.000 1.091 139 Y CA -2.102 56.197 58.100 0.333 0.000 1.027 139 Y CB 2.678 41.221 38.460 0.138 0.000 1.306 139 Y HN 0.498 nan 8.280 nan 0.000 0.446 140 P HA 0.232 nan 4.420 nan 0.000 0.282 140 P C 0.214 177.534 177.300 0.034 0.000 1.287 140 P CA -0.227 62.522 63.100 -0.584 0.000 0.792 140 P CB 1.219 32.585 31.700 -0.556 0.000 1.163 141 R N -0.197 120.185 120.500 -0.198 0.000 2.091 141 R HA -0.097 4.244 4.340 0.002 0.000 0.238 141 R C 0.578 176.937 176.300 0.098 0.000 1.136 141 R CA 1.137 57.090 56.100 -0.245 0.000 0.959 141 R CB -0.407 29.426 30.300 -0.777 0.000 0.856 141 R HN 0.466 nan 8.270 nan 0.000 0.437 142 E N 0.799 120.993 120.200 -0.010 0.000 2.820 142 E HA -0.039 4.312 4.350 0.002 0.000 0.251 142 E C -1.135 175.525 176.600 0.100 0.000 0.944 142 E CA 0.970 57.373 56.400 0.005 0.000 0.955 142 E CB 0.699 30.362 29.700 -0.062 0.000 0.904 142 E HN 0.432 nan 8.360 nan 0.000 0.513 143 A N 4.374 127.233 122.820 0.065 0.000 2.577 143 A HA 0.412 4.734 4.320 0.002 0.000 0.297 143 A C -0.871 176.699 177.584 -0.024 0.000 1.060 143 A CA -0.752 51.309 52.037 0.040 0.000 0.697 143 A CB 1.341 20.316 19.000 -0.041 0.000 1.281 143 A HN 0.427 nan 8.150 nan 0.000 0.402 144 K N 1.456 121.827 120.400 -0.049 0.000 2.235 144 K HA 0.677 4.999 4.320 0.002 0.000 0.266 144 K C -1.546 174.991 176.600 -0.106 0.000 0.980 144 K CA -0.412 55.838 56.287 -0.061 0.000 0.849 144 K CB 1.541 34.010 32.500 -0.052 0.000 1.098 144 K HN 0.471 nan 8.250 nan 0.000 0.445 145 V N 5.222 125.068 119.914 -0.113 0.000 2.380 145 V HA 0.224 4.345 4.120 0.002 0.000 0.286 145 V C -0.885 175.092 176.094 -0.196 0.000 1.015 145 V CA -0.767 61.413 62.300 -0.199 0.000 0.834 145 V CB 1.422 33.115 31.823 -0.217 0.000 1.009 145 V HN 0.790 nan 8.190 nan 0.000 0.428 146 Q N 3.764 123.436 119.800 -0.214 0.000 2.347 146 Q HA 0.356 4.698 4.340 0.002 0.000 0.262 146 Q C -1.150 174.743 176.000 -0.177 0.000 0.980 146 Q CA -0.389 55.339 55.803 -0.126 0.000 0.867 146 Q CB 1.958 30.650 28.738 -0.076 0.000 1.242 146 Q HN 0.702 nan 8.270 nan 0.000 0.453 147 W N 2.849 124.143 121.300 -0.011 0.000 2.266 147 W HA 0.228 4.889 4.660 0.002 0.000 0.317 147 W C 0.179 176.670 176.519 -0.047 0.000 1.310 147 W CA -0.205 57.134 57.345 -0.010 0.000 1.207 147 W CB 0.783 30.253 29.460 0.017 0.000 1.199 147 W HN 0.239 nan 8.180 nan 0.000 0.544 148 K N 2.507 123.034 120.400 0.212 0.000 2.463 148 K HA 0.495 4.816 4.320 0.002 0.000 0.255 148 K C -1.304 175.258 176.600 -0.063 0.000 0.942 148 K CA -0.856 55.454 56.287 0.038 0.000 0.814 148 K CB 2.130 34.616 32.500 -0.023 0.000 1.122 148 K HN 0.120 nan 8.250 nan 0.000 0.425 149 V N 3.782 123.582 119.914 -0.191 0.000 2.304 149 V HA 0.099 4.221 4.120 0.002 0.000 0.278 149 V C -0.391 175.460 176.094 -0.405 0.000 1.018 149 V CA -0.582 61.438 62.300 -0.465 0.000 0.814 149 V CB 0.935 32.411 31.823 -0.579 0.000 1.021 149 V HN 0.872 nan 8.190 nan 0.000 0.440 150 D N 4.239 124.430 120.400 -0.349 0.000 2.708 150 D HA -0.243 4.399 4.640 0.002 0.000 0.236 150 D C 1.145 177.365 176.300 -0.132 0.000 1.146 150 D CA 1.398 55.282 54.000 -0.193 0.000 0.662 150 D CB -0.893 39.833 40.800 -0.122 0.000 1.059 150 D HN 0.947 nan 8.370 nan 0.000 0.428 151 N N -2.590 116.034 118.700 -0.126 0.000 2.965 151 N HA -0.268 4.474 4.740 0.002 0.000 0.232 151 N C -0.056 175.409 175.510 -0.074 0.000 0.913 151 N CA 1.039 54.038 53.050 -0.084 0.000 0.981 151 N CB -0.819 37.630 38.487 -0.063 0.000 1.077 151 N HN 0.439 nan 8.380 nan 0.000 0.589 152 A N 1.686 124.447 122.820 -0.099 0.000 2.347 152 A HA 0.414 4.735 4.320 0.002 0.000 0.287 152 A C 0.540 178.090 177.584 -0.056 0.000 1.199 152 A CA -0.236 51.754 52.037 -0.078 0.000 0.851 152 A CB 0.497 19.436 19.000 -0.103 0.000 1.118 152 A HN 0.332 nan 8.150 nan 0.000 0.525 153 L N 3.347 124.555 121.223 -0.026 0.000 2.477 153 L HA 0.076 4.418 4.340 0.002 0.000 0.272 153 L C -0.203 176.678 176.870 0.019 0.000 1.157 153 L CA -0.024 54.818 54.840 0.003 0.000 0.889 153 L CB 0.533 42.593 42.059 0.001 0.000 1.158 153 L HN 0.700 nan 8.230 nan 0.000 0.473 154 Q N 3.591 123.428 119.800 0.063 0.000 2.259 154 Q HA 0.295 4.636 4.340 0.002 0.000 0.249 154 Q C -0.594 175.457 176.000 0.085 0.000 0.914 154 Q CA -0.124 55.721 55.803 0.069 0.000 0.904 154 Q CB 1.851 30.646 28.738 0.096 0.000 1.213 154 Q HN 0.585 nan 8.270 nan 0.000 0.428 155 S N -0.142 115.592 115.700 0.057 0.000 2.720 155 S HA 0.562 5.033 4.470 0.002 0.000 0.278 155 S C 0.369 174.996 174.600 0.044 0.000 1.172 155 S CA 0.433 58.666 58.200 0.055 0.000 1.019 155 S CB 0.564 63.786 63.200 0.037 0.000 1.049 155 S HN 0.871 nan 8.310 nan 0.000 0.483 156 G N 4.540 113.371 108.800 0.052 0.000 2.234 156 G HA2 -0.248 3.713 3.960 0.002 0.000 0.235 156 G HA3 -0.248 3.713 3.960 0.002 0.000 0.235 156 G C 0.385 175.305 174.900 0.033 0.000 0.997 156 G CA 0.358 45.482 45.100 0.040 0.000 0.623 156 G HN 1.091 nan 8.290 nan 0.000 0.514 157 N N 0.916 119.633 118.700 0.027 0.000 2.251 157 N HA 0.321 5.063 4.740 0.002 0.000 0.217 157 N C 0.451 175.949 175.510 -0.019 0.000 1.124 157 N CA 0.744 53.794 53.050 0.001 0.000 0.843 157 N CB 0.166 38.645 38.487 -0.015 0.000 1.024 157 N HN 0.774 nan 8.380 nan 0.000 0.501 158 S N -1.011 114.709 115.700 0.033 0.000 2.607 158 S HA 0.564 5.035 4.470 0.002 0.000 0.303 158 S C -0.573 174.081 174.600 0.090 0.000 1.086 158 S CA -0.858 57.377 58.200 0.059 0.000 0.995 158 S CB 2.101 65.428 63.200 0.212 0.000 1.084 158 S HN 0.151 nan 8.310 nan 0.000 0.507 159 Q N 0.309 120.170 119.800 0.101 0.000 2.337 159 Q HA 0.422 4.763 4.340 0.002 0.000 0.270 159 Q C -1.136 174.939 176.000 0.124 0.000 1.043 159 Q CA -0.440 55.419 55.803 0.094 0.000 0.794 159 Q CB 2.378 31.152 28.738 0.060 0.000 1.281 159 Q HN 0.704 nan 8.270 nan 0.000 0.446 160 E N 0.704 120.969 120.200 0.110 0.000 2.222 160 E HA 0.608 4.960 4.350 0.002 0.000 0.272 160 E C -1.046 175.608 176.600 0.089 0.000 0.982 160 E CA -0.567 55.901 56.400 0.112 0.000 0.842 160 E CB 2.124 31.884 29.700 0.100 0.000 1.144 160 E HN 0.266 nan 8.360 nan 0.000 0.397 161 S N 0.904 116.662 115.700 0.097 0.000 2.543 161 S HA 0.452 4.923 4.470 0.002 0.000 0.271 161 S C -1.636 173.022 174.600 0.097 0.000 1.148 161 S CA -0.660 57.589 58.200 0.082 0.000 0.914 161 S CB 1.248 64.492 63.200 0.074 0.000 1.096 161 S HN 0.231 nan 8.310 nan 0.000 0.471 162 V N 3.806 123.769 119.914 0.083 0.000 2.577 162 V HA 0.512 4.634 4.120 0.002 0.000 0.303 162 V C 0.628 176.780 176.094 0.097 0.000 1.042 162 V CA -0.858 61.497 62.300 0.093 0.000 0.872 162 V CB 1.422 33.268 31.823 0.038 0.000 0.998 162 V HN 1.009 nan 8.190 nan 0.000 0.423 163 T N 1.295 115.921 114.554 0.120 0.000 2.855 163 T HA 0.235 4.586 4.350 0.002 0.000 0.314 163 T C 0.133 174.937 174.700 0.172 0.000 1.077 163 T CA -0.378 61.790 62.100 0.112 0.000 1.095 163 T CB 0.829 69.749 68.868 0.086 0.000 0.987 163 T HN 0.613 nan 8.240 nan 0.000 0.546 164 E N 1.035 121.309 120.200 0.123 0.000 2.371 164 E HA 0.108 4.459 4.350 0.002 0.000 0.257 164 E C 0.497 177.129 176.600 0.053 0.000 1.134 164 E CA -0.267 56.217 56.400 0.140 0.000 0.919 164 E CB 0.464 30.210 29.700 0.076 0.000 1.025 164 E HN 0.670 nan 8.360 nan 0.000 0.438 165 Q N 1.171 120.942 119.800 -0.048 0.000 2.304 165 Q HA -0.091 4.250 4.340 0.002 0.000 0.301 165 Q C 0.064 175.924 176.000 -0.233 0.000 1.063 165 Q CA 0.661 56.232 55.803 -0.386 0.000 0.947 165 Q CB 0.391 28.912 28.738 -0.361 0.000 1.201 165 Q HN 0.340 nan 8.270 nan 0.000 0.389 166 D N 1.005 121.242 120.400 -0.272 0.000 2.383 166 D HA -0.027 4.614 4.640 0.002 0.000 0.252 166 D C 0.723 176.932 176.300 -0.152 0.000 1.166 166 D CA 0.050 53.950 54.000 -0.167 0.000 0.879 166 D CB 0.980 41.686 40.800 -0.156 0.000 1.164 166 D HN 0.627 nan 8.370 nan 0.000 0.462 167 S N 3.582 119.223 115.700 -0.099 0.000 2.469 167 S HA -0.161 4.311 4.470 0.002 0.000 0.238 167 S C 1.420 175.970 174.600 -0.083 0.000 0.998 167 S CA 0.738 58.889 58.200 -0.082 0.000 0.957 167 S CB 0.230 63.405 63.200 -0.041 0.000 0.764 167 S HN 0.360 nan 8.310 nan 0.000 0.514 168 K N 1.500 121.848 120.400 -0.086 0.000 2.240 168 K HA 0.122 4.444 4.320 0.002 0.000 0.202 168 K C 1.354 177.896 176.600 -0.098 0.000 1.053 168 K CA 1.250 57.492 56.287 -0.074 0.000 0.973 168 K CB 0.065 32.533 32.500 -0.053 0.000 0.924 168 K HN 0.545 nan 8.250 nan 0.000 0.477 169 D N -1.730 118.600 120.400 -0.118 0.000 2.469 169 D HA 0.104 4.746 4.640 0.002 0.000 0.213 169 D C -0.540 175.638 176.300 -0.203 0.000 1.135 169 D CA 0.091 54.009 54.000 -0.135 0.000 0.834 169 D CB 0.358 41.100 40.800 -0.097 0.000 1.009 169 D HN -0.071 nan 8.370 nan 0.000 0.507 170 S N -0.305 115.252 115.700 -0.240 0.000 3.641 170 S HA -0.162 4.309 4.470 0.002 0.000 0.346 170 S C 0.484 174.868 174.600 -0.359 0.000 1.074 170 S CA 0.981 58.984 58.200 -0.329 0.000 1.026 170 S CB -2.689 60.289 63.200 -0.369 0.000 0.908 170 S HN 0.821 nan 8.310 nan 0.000 0.479 171 T N -1.328 113.040 114.554 -0.309 0.000 2.912 171 T HA 0.759 5.110 4.350 0.002 0.000 0.280 171 T C -0.186 174.198 174.700 -0.527 0.000 0.989 171 T CA -0.655 61.263 62.100 -0.303 0.000 0.995 171 T CB 0.942 69.730 68.868 -0.133 0.000 1.077 171 T HN 0.189 nan 8.240 nan 0.000 0.531 172 Y N -0.792 119.271 120.300 -0.396 0.000 2.587 172 Y HA 0.683 5.235 4.550 0.002 0.000 0.337 172 Y C 0.522 176.104 175.900 -0.531 0.000 1.065 172 Y CA -1.001 56.803 58.100 -0.493 0.000 1.126 172 Y CB 2.313 40.372 38.460 -0.668 0.000 1.279 172 Y HN 0.725 nan 8.280 nan 0.000 0.489 173 S N 1.347 117.040 115.700 -0.011 0.000 2.549 173 S HA 0.697 5.168 4.470 0.002 0.000 0.280 173 S C -1.777 173.008 174.600 0.308 0.000 1.109 173 S CA -0.717 57.619 58.200 0.227 0.000 0.905 173 S CB 1.772 65.076 63.200 0.174 0.000 1.081 173 S HN 0.556 nan 8.310 nan 0.000 0.477 174 L N 2.582 124.061 121.223 0.427 0.000 2.431 174 L HA 0.770 5.111 4.340 0.002 0.000 0.266 174 L C -0.905 176.096 176.870 0.220 0.000 0.978 174 L CA -0.249 54.775 54.840 0.305 0.000 0.822 174 L CB 1.996 44.270 42.059 0.358 0.000 1.310 174 L HN 0.751 nan 8.230 nan 0.000 0.409 175 S N 1.944 117.752 115.700 0.180 0.000 2.596 175 S HA 0.562 5.034 4.470 0.002 0.000 0.318 175 S C -0.646 174.069 174.600 0.192 0.000 1.097 175 S CA -0.575 57.736 58.200 0.185 0.000 1.080 175 S CB 1.630 64.926 63.200 0.160 0.000 0.991 175 S HN 0.603 nan 8.310 nan 0.000 0.471 176 S N 2.768 118.613 115.700 0.241 0.000 2.442 176 S HA 0.642 5.113 4.470 0.002 0.000 0.297 176 S C -0.560 174.332 174.600 0.487 0.000 1.131 176 S CA -0.340 58.062 58.200 0.337 0.000 1.092 176 S CB 0.585 63.979 63.200 0.322 0.000 0.998 176 S HN 0.796 nan 8.310 nan 0.000 0.478 177 T N 5.723 120.475 114.554 0.331 0.000 2.809 177 T HA 0.409 4.761 4.350 0.002 0.000 0.284 177 T C -0.804 173.884 174.700 -0.021 0.000 0.992 177 T CA -0.426 61.780 62.100 0.176 0.000 0.957 177 T CB 0.985 69.910 68.868 0.095 0.000 0.942 177 T HN 0.565 nan 8.240 nan 0.000 0.439 178 L N 3.939 124.961 121.223 -0.335 0.000 2.289 178 L HA 0.601 4.942 4.340 0.002 0.000 0.285 178 L C -0.114 176.584 176.870 -0.287 0.000 1.049 178 L CA 0.259 54.783 54.840 -0.527 0.000 0.804 178 L CB 1.126 42.471 42.059 -1.190 0.000 1.195 178 L HN 0.561 nan 8.230 nan 0.000 0.428 179 T N 6.395 120.843 114.554 -0.176 0.000 2.794 179 T HA 0.743 5.094 4.350 0.002 0.000 0.280 179 T C -0.596 174.061 174.700 -0.071 0.000 0.987 179 T CA -0.306 61.727 62.100 -0.111 0.000 0.993 179 T CB 0.912 69.740 68.868 -0.067 0.000 0.939 179 T HN 0.461 nan 8.240 nan 0.000 0.449 180 L N 1.725 122.918 121.223 -0.050 0.000 2.465 180 L HA 0.580 4.922 4.340 0.002 0.000 0.257 180 L C 0.355 177.237 176.870 0.020 0.000 0.988 180 L CA -1.188 53.666 54.840 0.023 0.000 0.827 180 L CB 2.237 44.366 42.059 0.117 0.000 1.397 180 L HN 0.689 nan 8.230 nan 0.000 0.410 181 S N 0.375 116.105 115.700 0.051 0.000 2.585 181 S HA 0.130 4.602 4.470 0.002 0.000 0.273 181 S C 1.011 175.661 174.600 0.084 0.000 1.339 181 S CA -0.080 58.147 58.200 0.046 0.000 1.028 181 S CB 1.142 64.369 63.200 0.044 0.000 0.906 181 S HN 0.794 nan 8.310 nan 0.000 0.528 182 K N 2.172 122.609 120.400 0.062 0.000 2.059 182 K HA -0.225 4.097 4.320 0.002 0.000 0.212 182 K C 2.147 178.832 176.600 0.141 0.000 1.050 182 K CA 1.796 58.144 56.287 0.101 0.000 0.927 182 K CB -0.997 31.537 32.500 0.057 0.000 0.714 182 K HN 0.815 nan 8.250 nan 0.000 0.447 183 A N 1.369 124.240 122.820 0.086 0.000 1.902 183 A HA -0.190 4.131 4.320 0.002 0.000 0.217 183 A C 1.818 179.438 177.584 0.060 0.000 1.181 183 A CA 1.923 53.995 52.037 0.059 0.000 0.623 183 A CB -0.527 18.493 19.000 0.034 0.000 0.818 183 A HN 0.476 nan 8.150 nan 0.000 0.443 184 D N -1.697 118.761 120.400 0.097 0.000 2.117 184 D HA -0.149 4.492 4.640 0.002 0.000 0.198 184 D C 1.692 178.120 176.300 0.213 0.000 0.982 184 D CA 1.502 55.577 54.000 0.125 0.000 0.828 184 D CB -0.315 40.583 40.800 0.162 0.000 0.967 184 D HN 0.569 nan 8.370 nan 0.000 0.464 185 Y N 2.086 122.470 120.300 0.140 0.000 2.207 185 Y HA -0.187 4.364 4.550 0.002 0.000 0.287 185 Y C 1.863 177.880 175.900 0.196 0.000 1.156 185 Y CA 1.525 59.752 58.100 0.211 0.000 1.182 185 Y CB -0.140 38.355 38.460 0.057 0.000 0.979 185 Y HN -0.059 nan 8.280 nan 0.000 0.521 186 E N -0.424 119.779 120.200 0.004 0.000 2.482 186 E HA -0.100 4.252 4.350 0.002 0.000 0.196 186 E C 1.747 178.254 176.600 -0.154 0.000 1.047 186 E CA 0.404 56.741 56.400 -0.104 0.000 0.869 186 E CB 0.038 29.729 29.700 -0.015 0.000 0.836 186 E HN 0.476 nan 8.360 nan 0.000 0.520 187 K N -0.056 120.185 120.400 -0.265 0.000 2.296 187 K HA 0.000 4.322 4.320 0.002 0.000 0.200 187 K C 0.417 176.668 176.600 -0.581 0.000 1.048 187 K CA 0.623 56.625 56.287 -0.475 0.000 0.966 187 K CB 0.201 32.306 32.500 -0.660 0.000 0.754 187 K HN 0.178 nan 8.250 nan 0.000 0.466 188 H N -0.963 118.086 119.070 -0.035 0.000 2.771 188 H HA 0.239 4.796 4.556 0.002 0.000 0.367 188 H C 0.402 175.689 175.328 -0.068 0.000 1.172 188 H CA -0.613 55.371 56.048 -0.107 0.000 1.186 188 H CB 2.187 31.793 29.762 -0.260 0.000 1.790 188 H HN -0.192 nan 8.280 nan 0.000 0.556 189 K N 0.718 121.121 120.400 0.005 0.000 2.267 189 K HA 0.170 4.491 4.320 0.002 0.000 0.213 189 K C -0.099 176.514 176.600 0.023 0.000 1.060 189 K CA 0.348 56.652 56.287 0.029 0.000 0.935 189 K CB 0.618 33.119 32.500 0.002 0.000 1.096 189 K HN 0.230 nan 8.250 nan 0.000 0.468 190 V N 3.038 122.870 119.914 -0.137 0.000 2.385 190 V HA 0.201 4.322 4.120 0.002 0.000 0.269 190 V C -1.030 174.844 176.094 -0.367 0.000 1.043 190 V CA -0.481 61.722 62.300 -0.161 0.000 0.906 190 V CB 0.307 32.057 31.823 -0.122 0.000 0.995 190 V HN 0.144 nan 8.190 nan 0.000 0.467 191 Y N 3.109 123.181 120.300 -0.380 0.000 2.331 191 Y HA 0.728 5.279 4.550 0.002 0.000 0.338 191 Y C 0.384 176.117 175.900 -0.278 0.000 0.992 191 Y CA -0.424 57.463 58.100 -0.356 0.000 1.121 191 Y CB 1.915 40.028 38.460 -0.578 0.000 1.184 191 Y HN 0.720 nan 8.280 nan 0.000 0.469 192 A N 2.071 124.937 122.820 0.076 0.000 2.414 192 A HA 0.651 4.973 4.320 0.002 0.000 0.306 192 A C -1.473 176.117 177.584 0.010 0.000 1.054 192 A CA -0.733 51.321 52.037 0.028 0.000 0.724 192 A CB 1.057 20.030 19.000 -0.046 0.000 1.267 192 A HN 0.845 nan 8.150 nan 0.000 0.418 193 c N 2.202 120.680 118.600 -0.203 0.000 2.281 193 c HA 0.698 5.270 4.570 0.002 0.000 0.323 193 c C -0.318 173.567 174.090 -0.342 0.000 1.270 193 c CA -0.339 55.660 56.329 -0.551 0.000 1.559 193 c CB -0.182 41.901 42.510 -0.711 0.000 2.239 193 c HN 0.866 nan 8.230 nan 0.000 0.488 194 E N 4.789 124.799 120.200 -0.315 0.000 2.129 194 E HA 0.524 4.875 4.350 0.002 0.000 0.268 194 E C -1.357 175.118 176.600 -0.210 0.000 0.900 194 E CA -0.273 56.002 56.400 -0.209 0.000 0.755 194 E CB 1.698 31.312 29.700 -0.143 0.000 1.117 194 E HN 0.646 nan 8.360 nan 0.000 0.410 195 V N 4.198 123.999 119.914 -0.188 0.000 2.370 195 V HA 0.313 4.435 4.120 0.002 0.000 0.283 195 V C -0.073 175.950 176.094 -0.119 0.000 1.023 195 V CA -0.498 61.694 62.300 -0.180 0.000 0.857 195 V CB 1.690 33.380 31.823 -0.221 0.000 0.985 195 V HN 0.672 nan 8.190 nan 0.000 0.443 196 T N 4.465 118.964 114.554 -0.091 0.000 2.797 196 T HA 0.701 5.052 4.350 0.002 0.000 0.279 196 T C -0.809 173.898 174.700 0.012 0.000 0.991 196 T CA -0.431 61.642 62.100 -0.043 0.000 0.979 196 T CB 1.112 69.951 68.868 -0.049 0.000 0.943 196 T HN 0.914 nan 8.240 nan 0.000 0.444 197 H N 0.625 119.640 119.070 -0.091 0.000 3.024 197 H HA 0.252 4.810 4.556 0.002 0.000 0.324 197 H C 0.694 176.001 175.328 -0.035 0.000 1.347 197 H CA -0.636 55.368 56.048 -0.073 0.000 1.182 197 H CB 1.397 31.090 29.762 -0.115 0.000 1.889 197 H HN 0.552 nan 8.280 nan 0.000 0.528 198 Q N 1.577 121.094 119.800 -0.472 0.000 2.230 198 Q HA 0.085 4.426 4.340 0.002 0.000 0.202 198 Q C 1.459 177.458 176.000 -0.002 0.000 0.963 198 Q CA 1.369 57.054 55.803 -0.198 0.000 0.866 198 Q CB 0.019 28.626 28.738 -0.218 0.000 0.931 198 Q HN 0.674 nan 8.270 nan 0.000 0.452 199 G N 1.148 110.073 108.800 0.208 0.000 2.559 199 G HA2 0.047 4.009 3.960 0.002 0.000 0.216 199 G HA3 0.047 4.009 3.960 0.002 0.000 0.216 199 G C 0.300 175.296 174.900 0.160 0.000 1.126 199 G CA 0.028 45.282 45.100 0.256 0.000 0.778 199 G HN 0.227 nan 8.290 nan 0.000 0.543 200 L N 1.520 122.829 121.223 0.143 0.000 2.280 200 L HA 0.216 4.558 4.340 0.002 0.000 0.287 200 L C 1.698 178.584 176.870 0.027 0.000 1.023 200 L CA -0.509 54.365 54.840 0.056 0.000 0.819 200 L CB 1.923 44.000 42.059 0.030 0.000 1.212 200 L HN 0.179 nan 8.230 nan 0.000 0.420 201 S N 0.789 116.498 115.700 0.014 0.000 2.382 201 S HA -0.072 4.399 4.470 0.002 0.000 0.228 201 S C 0.827 175.422 174.600 -0.008 0.000 1.027 201 S CA 0.617 58.818 58.200 0.002 0.000 0.991 201 S CB -0.159 63.041 63.200 0.001 0.000 0.823 201 S HN 0.678 nan 8.310 nan 0.000 0.469 202 S N 1.210 116.902 115.700 -0.013 0.000 2.566 202 S HA 0.753 5.224 4.470 0.002 0.000 0.298 202 S C -3.395 171.186 174.600 -0.032 0.000 1.083 202 S CA -1.879 56.307 58.200 -0.023 0.000 0.978 202 S CB 1.399 64.584 63.200 -0.025 0.000 1.073 202 S HN 0.065 nan 8.310 nan 0.000 0.491 203 P HA 0.348 nan 4.420 nan 0.000 0.271 203 P C -1.075 176.182 177.300 -0.071 0.000 1.216 203 P CA -0.515 62.551 63.100 -0.057 0.000 0.776 203 P CB 0.544 32.209 31.700 -0.060 0.000 0.881 204 V N 3.462 123.320 119.914 -0.092 0.000 2.394 204 V HA 0.319 4.440 4.120 0.002 0.000 0.282 204 V C 0.181 176.199 176.094 -0.126 0.000 1.031 204 V CA -0.028 62.208 62.300 -0.108 0.000 0.881 204 V CB 1.460 33.208 31.823 -0.124 0.000 0.982 204 V HN 0.531 nan 8.190 nan 0.000 0.451 205 T N 5.838 120.326 114.554 -0.111 0.000 2.791 205 T HA 0.432 4.783 4.350 0.002 0.000 0.288 205 T C -0.391 174.247 174.700 -0.102 0.000 0.999 205 T CA -0.766 61.267 62.100 -0.111 0.000 0.952 205 T CB 0.755 69.571 68.868 -0.087 0.000 0.938 205 T HN 0.445 nan 8.240 nan 0.000 0.444 206 K N 2.746 123.078 120.400 -0.113 0.000 2.206 206 K HA 0.725 5.046 4.320 0.002 0.000 0.264 206 K C -0.308 176.282 176.600 -0.018 0.000 0.967 206 K CA -0.647 55.595 56.287 -0.074 0.000 0.844 206 K CB 1.958 34.397 32.500 -0.103 0.000 1.099 206 K HN 0.769 nan 8.250 nan 0.000 0.441 207 S N 1.445 117.164 115.700 0.031 0.000 2.671 207 S HA 0.808 5.279 4.470 0.002 0.000 0.277 207 S C -0.849 173.854 174.600 0.171 0.000 1.165 207 S CA -1.018 57.201 58.200 0.033 0.000 0.822 207 S CB 1.089 64.267 63.200 -0.037 0.000 1.150 207 S HN 0.540 nan 8.310 nan 0.000 0.479 208 F N -1.420 118.613 119.950 0.139 0.000 2.645 208 F HA 0.741 5.269 4.527 0.002 0.000 0.310 208 F C -1.486 174.412 175.800 0.164 0.000 1.102 208 F CA -1.140 56.936 58.000 0.127 0.000 0.952 208 F CB 0.843 39.918 39.000 0.124 0.000 1.326 208 F HN 0.407 nan 8.300 nan 0.000 0.456 209 N N 1.506 120.395 118.700 0.315 0.000 2.426 209 N HA 0.247 4.989 4.740 0.002 0.000 0.275 209 N C -0.780 174.948 175.510 0.364 0.000 1.019 209 N CA -0.677 52.515 53.050 0.237 0.000 0.941 209 N CB 1.789 40.358 38.487 0.136 0.000 1.123 209 N HN 0.750 nan 8.380 nan 0.000 0.486 210 R N 1.419 122.124 120.500 0.341 0.000 2.488 210 R HA 0.179 4.520 4.340 0.002 0.000 0.317 210 R C 0.282 176.676 176.300 0.158 0.000 0.941 210 R CA 0.851 57.110 56.100 0.264 0.000 1.076 210 R CB -0.611 29.695 30.300 0.010 0.000 0.917 210 R HN 0.832 nan 8.270 nan 0.000 0.407 211 G N 3.486 112.381 108.800 0.158 0.000 2.338 211 G HA2 -0.142 3.819 3.960 0.002 0.000 0.115 211 G HA3 -0.142 3.819 3.960 0.002 0.000 0.115 211 G C -0.506 174.450 174.900 0.093 0.000 1.053 211 G CA -0.228 44.932 45.100 0.100 0.000 0.733 211 G HN 0.852 nan 8.290 nan 0.000 0.482 212 E N 0.000 120.256 120.200 0.093 0.000 2.725 212 E HA 0.000 4.351 4.350 0.002 0.000 0.291 212 E CA 0.000 56.439 56.400 0.066 0.000 0.976 212 E CB 0.000 29.725 29.700 0.042 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440