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 2ckb_1_D DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGGKVT LSCNQTNNHN NMYWYRQDTG HGLRLIHYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLILE LATPSQTSVY FCASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSLEDLR NVTPPKVSLF EPSKAEIANK QKATLVCLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY CLSSRLRVSA DATA SEQUENCE TFWHNPRNHF RCQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRADC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.016 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 A N 0.349 123.192 122.820 0.038 0.000 2.381 2 A HA 0.132 4.452 4.320 -0.000 0.000 0.283 2 A C -0.144 177.489 177.584 0.082 0.000 1.419 2 A CA 1.012 53.098 52.037 0.082 0.000 0.727 2 A CB -2.221 16.870 19.000 0.152 0.000 1.152 2 A HN 0.872 nan 8.150 nan 0.000 0.366 3 A N 0.750 123.608 122.820 0.064 0.000 2.331 3 A HA 0.636 4.956 4.320 -0.000 0.000 0.283 3 A C 0.407 178.039 177.584 0.081 0.000 1.142 3 A CA 0.260 52.333 52.037 0.060 0.000 0.812 3 A CB 0.836 19.863 19.000 0.045 0.000 1.074 3 A HN 1.625 nan 8.150 nan 0.000 0.497 4 V N 3.844 123.808 119.914 0.082 0.000 2.217 4 V HA 0.156 4.275 4.120 -0.000 0.000 0.264 4 V C 0.354 176.495 176.094 0.078 0.000 1.107 4 V CA -0.229 62.123 62.300 0.085 0.000 0.913 4 V CB 0.206 32.084 31.823 0.093 0.000 1.153 4 V HN 0.903 nan 8.190 nan 0.000 0.469 5 T N 3.960 118.559 114.554 0.075 0.000 2.779 5 T HA 0.174 4.524 4.350 -0.000 0.000 0.296 5 T C 0.026 174.782 174.700 0.094 0.000 0.938 5 T CA 0.390 62.536 62.100 0.077 0.000 1.119 5 T CB 0.464 69.374 68.868 0.070 0.000 0.891 5 T HN 0.646 nan 8.240 nan 0.000 0.526 6 Q N 2.819 122.680 119.800 0.101 0.000 2.401 6 Q HA 0.442 4.782 4.340 -0.000 0.000 0.260 6 Q C -1.195 174.877 176.000 0.120 0.000 1.034 6 Q CA -0.349 55.536 55.803 0.136 0.000 0.737 6 Q CB 0.750 29.574 28.738 0.144 0.000 1.227 6 Q HN 0.586 nan 8.270 nan 0.000 0.488 7 S N 4.248 120.025 115.700 0.129 0.000 2.542 7 S HA 0.661 5.131 4.470 -0.000 0.000 0.293 7 S C -2.543 172.099 174.600 0.071 0.000 1.089 7 S CA -1.067 57.179 58.200 0.077 0.000 0.961 7 S CB 1.883 65.117 63.200 0.057 0.000 1.062 7 S HN 0.549 nan 8.310 nan 0.000 0.483 8 P HA 0.338 nan 4.420 nan 0.000 0.275 8 P C -0.331 176.942 177.300 -0.045 0.000 1.266 8 P CA -0.423 62.666 63.100 -0.019 0.000 0.793 8 P CB 0.862 32.536 31.700 -0.043 0.000 1.074 9 R N -0.159 120.282 120.500 -0.097 0.000 2.362 9 R HA 0.171 4.511 4.340 -0.000 0.000 0.227 9 R C -0.249 175.893 176.300 -0.264 0.000 0.905 9 R CA 0.149 56.161 56.100 -0.146 0.000 1.067 9 R CB -0.113 30.108 30.300 -0.130 0.000 1.078 9 R HN 0.627 nan 8.270 nan 0.000 0.516 10 N N 0.208 118.748 118.700 -0.266 0.000 2.815 10 N HA 0.213 4.953 4.740 -0.000 0.000 0.253 10 N C -1.613 173.790 175.510 -0.179 0.000 1.202 10 N CA -0.959 51.876 53.050 -0.359 0.000 0.925 10 N CB 1.424 39.600 38.487 -0.518 0.000 1.622 10 N HN -0.159 nan 8.380 nan 0.000 0.497 11 K N 0.439 120.776 120.400 -0.106 0.000 2.589 11 K HA 0.469 4.789 4.320 -0.000 0.000 0.265 11 K C -2.105 174.575 176.600 0.134 0.000 0.935 11 K CA -0.667 55.629 56.287 0.015 0.000 0.850 11 K CB 2.076 34.542 32.500 -0.056 0.000 1.372 11 K HN 0.358 nan 8.250 nan 0.000 0.420 12 V N 3.067 123.028 119.914 0.078 0.000 2.293 12 V HA 0.614 4.734 4.120 -0.000 0.000 0.275 12 V C -0.212 175.911 176.094 0.048 0.000 1.021 12 V CA -0.494 61.831 62.300 0.041 0.000 0.815 12 V CB 0.716 32.535 31.823 -0.007 0.000 1.025 12 V HN 0.834 nan 8.190 nan 0.000 0.448 13 A N 4.581 127.422 122.820 0.035 0.000 2.313 13 A HA 0.959 5.279 4.320 -0.000 0.000 0.323 13 A C -0.170 177.435 177.584 0.034 0.000 1.133 13 A CA -0.577 51.474 52.037 0.024 0.000 0.847 13 A CB 1.898 20.892 19.000 -0.010 0.000 1.308 13 A HN 1.087 nan 8.150 nan 0.000 0.475 14 V N -1.539 118.392 119.914 0.028 0.000 2.863 14 V HA 0.632 4.752 4.120 -0.000 0.000 0.307 14 V C 0.466 176.567 176.094 0.013 0.000 1.061 14 V CA -0.419 61.898 62.300 0.030 0.000 1.024 14 V CB 0.590 32.432 31.823 0.032 0.000 1.049 14 V HN 0.875 nan 8.190 nan 0.000 0.471 15 T N 2.203 116.765 114.554 0.014 0.000 2.791 15 T HA 0.387 4.737 4.350 -0.000 0.000 0.323 15 T C 1.266 175.962 174.700 -0.006 0.000 1.082 15 T CA 0.992 63.094 62.100 0.002 0.000 1.084 15 T CB 0.258 69.130 68.868 0.006 0.000 0.992 15 T HN 2.211 nan 8.240 nan 0.000 0.547 16 G N 0.459 109.249 108.800 -0.017 0.000 2.379 16 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.297 16 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.297 16 G C 0.324 175.211 174.900 -0.022 0.000 1.004 16 G CA 0.099 45.186 45.100 -0.021 0.000 0.921 16 G HN 1.083 nan 8.290 nan 0.000 0.511 17 G N -0.913 107.871 108.800 -0.028 0.000 2.416 17 G HA2 0.600 4.560 3.960 -0.000 0.000 0.329 17 G HA3 0.600 4.560 3.960 -0.000 0.000 0.329 17 G C -0.330 174.543 174.900 -0.044 0.000 1.173 17 G CA -0.622 44.462 45.100 -0.027 0.000 0.929 17 G HN 0.423 nan 8.290 nan 0.000 0.475 18 K N 1.903 122.279 120.400 -0.040 0.000 2.263 18 K HA 0.485 4.805 4.320 -0.000 0.000 0.282 18 K C -0.807 175.760 176.600 -0.055 0.000 1.089 18 K CA -0.356 55.900 56.287 -0.051 0.000 0.907 18 K CB 0.900 33.376 32.500 -0.039 0.000 1.148 18 K HN 0.188 nan 8.250 nan 0.000 0.470 19 V N 3.906 123.774 119.914 -0.077 0.000 2.448 19 V HA 0.354 4.474 4.120 -0.000 0.000 0.295 19 V C -0.528 175.499 176.094 -0.112 0.000 1.025 19 V CA -0.654 61.593 62.300 -0.089 0.000 0.859 19 V CB 2.018 33.776 31.823 -0.107 0.000 0.988 19 V HN 0.810 nan 8.190 nan 0.000 0.431 20 T N 6.419 120.910 114.554 -0.106 0.000 2.812 20 T HA 0.723 5.073 4.350 -0.000 0.000 0.282 20 T C -0.633 173.986 174.700 -0.134 0.000 0.990 20 T CA -0.381 61.639 62.100 -0.132 0.000 0.960 20 T CB 1.211 70.025 68.868 -0.090 0.000 0.948 20 T HN 0.345 nan 8.240 nan 0.000 0.438 21 L N 2.505 123.597 121.223 -0.218 0.000 2.334 21 L HA 0.768 5.108 4.340 -0.000 0.000 0.276 21 L C 0.405 177.239 176.870 -0.061 0.000 1.014 21 L CA -0.778 53.973 54.840 -0.149 0.000 0.815 21 L CB 1.727 43.644 42.059 -0.236 0.000 1.268 21 L HN 0.668 nan 8.230 nan 0.000 0.428 22 S N 0.083 115.868 115.700 0.140 0.000 2.568 22 S HA 0.715 5.185 4.470 -0.000 0.000 0.302 22 S C -0.809 174.024 174.600 0.388 0.000 1.082 22 S CA -0.859 57.492 58.200 0.251 0.000 1.009 22 S CB 1.915 65.203 63.200 0.147 0.000 1.069 22 S HN 0.760 nan 8.310 nan 0.000 0.500 23 C N 2.853 122.390 119.300 0.395 0.000 2.381 23 C HA 0.675 5.135 4.460 -0.000 0.000 0.328 23 C C -1.225 173.877 174.990 0.186 0.000 1.190 23 C CA -0.585 58.584 59.018 0.251 0.000 1.369 23 C CB -0.542 27.262 27.740 0.107 0.000 2.029 23 C HN 0.914 nan 8.230 nan 0.000 0.448 24 N N 3.810 122.590 118.700 0.133 0.000 2.430 24 N HA 0.599 5.339 4.740 -0.000 0.000 0.292 24 N C -0.456 175.105 175.510 0.085 0.000 1.051 24 N CA -0.163 52.951 53.050 0.106 0.000 0.917 24 N CB 1.741 40.281 38.487 0.088 0.000 1.164 24 N HN 0.921 nan 8.380 nan 0.000 0.484 25 Q N -0.642 119.202 119.800 0.074 0.000 2.873 25 Q HA 0.749 5.089 4.340 -0.000 0.000 0.297 25 Q C -0.791 175.240 176.000 0.052 0.000 1.064 25 Q CA -0.752 55.091 55.803 0.067 0.000 0.816 25 Q CB 1.398 30.177 28.738 0.068 0.000 1.481 25 Q HN 0.508 nan 8.270 nan 0.000 0.488 26 T N -2.547 112.037 114.554 0.050 0.000 4.278 26 T HA 0.309 4.659 4.350 -0.000 0.000 0.319 26 T C -0.461 174.247 174.700 0.013 0.000 0.904 26 T CA -0.525 61.591 62.100 0.027 0.000 0.952 26 T CB -0.813 68.073 68.868 0.030 0.000 1.093 26 T HN 0.646 nan 8.240 nan 0.000 0.464 27 N N 1.911 120.615 118.700 0.007 0.000 2.282 27 N HA 0.136 4.876 4.740 -0.000 0.000 0.185 27 N C 0.828 176.164 175.510 -0.290 0.000 1.099 27 N CA 0.160 53.161 53.050 -0.082 0.000 0.878 27 N CB 0.164 38.722 38.487 0.119 0.000 0.993 27 N HN 0.598 nan 8.380 nan 0.000 0.481 28 N N 0.315 118.930 118.700 -0.143 0.000 2.815 28 N HA -0.186 4.554 4.740 -0.000 0.000 0.247 28 N C -0.942 174.479 175.510 -0.148 0.000 1.030 28 N CA 0.368 53.338 53.050 -0.134 0.000 0.881 28 N CB -0.809 37.593 38.487 -0.141 0.000 1.134 28 N HN 0.313 nan 8.380 nan 0.000 0.582 29 H N 0.845 119.879 119.070 -0.059 0.000 3.026 29 H HA 0.055 4.611 4.556 -0.000 0.000 0.289 29 H C 1.169 176.435 175.328 -0.103 0.000 1.022 29 H CA 0.270 56.261 56.048 -0.095 0.000 1.477 29 H CB 0.726 30.400 29.762 -0.146 0.000 1.510 29 H HN 0.308 nan 8.280 nan 0.000 0.535 30 N N 2.451 121.172 118.700 0.035 0.000 2.069 30 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 30 N C 0.187 175.610 175.510 -0.145 0.000 1.031 30 N CA 0.936 53.964 53.050 -0.036 0.000 0.852 30 N CB 0.062 38.556 38.487 0.012 0.000 1.018 30 N HN 0.471 nan 8.380 nan 0.000 0.423 31 N N 1.108 119.716 118.700 -0.154 0.000 2.399 31 N HA 0.065 4.805 4.740 -0.000 0.000 0.259 31 N C -0.678 174.565 175.510 -0.445 0.000 1.160 31 N CA 0.212 53.037 53.050 -0.376 0.000 0.946 31 N CB 0.490 38.854 38.487 -0.206 0.000 1.156 31 N HN 0.151 nan 8.380 nan 0.000 0.489 32 M N 2.554 121.668 119.600 -0.809 0.000 2.598 32 M HA 0.474 4.954 4.480 -0.000 0.000 0.317 32 M C -1.146 174.626 176.300 -0.880 0.000 1.201 32 M CA -0.373 54.529 55.300 -0.663 0.000 0.971 32 M CB 1.135 33.240 32.600 -0.826 0.000 1.657 32 M HN 0.359 nan 8.290 nan 0.000 0.470 33 Y N -0.671 119.599 120.300 -0.050 0.000 2.705 33 Y HA 0.597 5.147 4.550 -0.000 0.000 0.332 33 Y C -1.712 174.067 175.900 -0.201 0.000 1.221 33 Y CA -1.205 56.931 58.100 0.060 0.000 1.059 33 Y CB 1.355 39.743 38.460 -0.120 0.000 1.298 33 Y HN 0.687 nan 8.280 nan 0.000 0.459 34 W N 1.002 122.458 121.300 0.260 0.000 2.835 34 W HA 0.600 5.260 4.660 -0.000 0.000 0.326 34 W C -1.784 174.700 176.519 -0.058 0.000 1.024 34 W CA -0.474 56.919 57.345 0.078 0.000 1.267 34 W CB 1.131 30.534 29.460 -0.095 0.000 1.267 34 W HN 0.317 nan 8.180 nan 0.000 0.412 35 Y N 1.830 122.267 120.300 0.228 0.000 2.549 35 Y HA 0.625 5.175 4.550 -0.000 0.000 0.339 35 Y C 0.289 176.217 175.900 0.047 0.000 1.053 35 Y CA -1.395 56.780 58.100 0.124 0.000 1.105 35 Y CB 2.090 40.675 38.460 0.209 0.000 1.258 35 Y HN 0.310 nan 8.280 nan 0.000 0.478 36 R N 1.795 122.375 120.500 0.134 0.000 2.451 36 R HA 0.377 4.717 4.340 -0.000 0.000 0.307 36 R C -1.316 175.033 176.300 0.081 0.000 0.965 36 R CA -0.942 55.121 56.100 -0.063 0.000 0.865 36 R CB 1.341 31.401 30.300 -0.401 0.000 1.174 36 R HN 0.466 nan 8.270 nan 0.000 0.455 37 Q N 3.129 123.037 119.800 0.180 0.000 2.344 37 Q HA 0.149 4.489 4.340 -0.000 0.000 0.253 37 Q C -1.285 174.788 176.000 0.123 0.000 1.050 37 Q CA 0.454 56.372 55.803 0.192 0.000 0.912 37 Q CB 1.228 30.177 28.738 0.352 0.000 1.258 37 Q HN 0.693 nan 8.270 nan 0.000 0.443 38 D N 1.100 121.563 120.400 0.105 0.000 2.934 38 D HA 0.190 4.830 4.640 -0.000 0.000 0.230 38 D C -0.709 175.679 176.300 0.146 0.000 1.204 38 D CA -0.444 53.621 54.000 0.108 0.000 0.873 38 D CB 1.306 42.149 40.800 0.071 0.000 1.645 38 D HN 0.318 nan 8.370 nan 0.000 0.502 39 T N -0.752 113.876 114.554 0.124 0.000 2.937 39 T HA 0.393 4.743 4.350 -0.000 0.000 0.316 39 T C 1.511 176.286 174.700 0.125 0.000 1.079 39 T CA 0.121 62.279 62.100 0.096 0.000 1.131 39 T CB 0.829 69.730 68.868 0.055 0.000 1.000 39 T HN 0.847 nan 8.240 nan 0.000 0.549 40 G N 1.375 110.172 108.800 -0.006 0.000 2.245 40 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 40 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 40 G C 0.389 175.047 174.900 -0.404 0.000 0.985 40 G CA 0.808 45.794 45.100 -0.189 0.000 0.625 40 G HN 0.968 nan 8.290 nan 0.000 0.536 41 H N -0.761 118.315 119.070 0.010 0.000 3.680 41 H HA 0.473 5.029 4.556 -0.000 0.000 0.260 41 H C 1.819 177.152 175.328 0.008 0.000 1.183 41 H CA 0.645 56.701 56.048 0.013 0.000 1.159 41 H CB 0.490 30.267 29.762 0.023 0.000 1.567 41 H HN 1.276 nan 8.280 nan 0.000 0.648 42 G N 1.480 110.343 108.800 0.106 0.000 2.594 42 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.297 42 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.297 42 G C -0.047 174.895 174.900 0.071 0.000 1.273 42 G CA 0.135 45.264 45.100 0.047 0.000 0.974 42 G HN 0.229 nan 8.290 nan 0.000 0.552 43 L N 0.315 121.551 121.223 0.022 0.000 2.439 43 L HA 0.715 5.055 4.340 -0.000 0.000 0.261 43 L C 1.014 177.975 176.870 0.153 0.000 1.153 43 L CA -0.362 54.514 54.840 0.061 0.000 0.808 43 L CB 1.196 43.193 42.059 -0.104 0.000 1.126 43 L HN 0.681 nan 8.230 nan 0.000 0.460 44 R N 1.249 121.917 120.500 0.280 0.000 2.643 44 R HA 0.391 4.731 4.340 -0.000 0.000 0.269 44 R C -1.617 174.835 176.300 0.254 0.000 1.037 44 R CA -0.965 55.295 56.100 0.266 0.000 0.894 44 R CB 2.016 32.369 30.300 0.089 0.000 1.238 44 R HN 0.258 nan 8.270 nan 0.000 0.459 45 L N 4.292 125.521 121.223 0.011 0.000 2.313 45 L HA 0.271 4.611 4.340 -0.000 0.000 0.282 45 L C 0.312 177.066 176.870 -0.193 0.000 1.092 45 L CA 0.553 55.152 54.840 -0.403 0.000 0.831 45 L CB 0.438 42.208 42.059 -0.482 0.000 1.159 45 L HN 0.737 nan 8.230 nan 0.000 0.442 46 I N 3.439 123.883 120.570 -0.209 0.000 2.731 46 I HA 0.058 4.228 4.170 -0.000 0.000 0.235 46 I C 0.298 176.432 176.117 0.029 0.000 1.064 46 I CA 0.123 61.275 61.300 -0.247 0.000 1.439 46 I CB 0.062 37.777 38.000 -0.475 0.000 1.255 46 I HN 0.594 nan 8.210 nan 0.000 0.446 47 H N -1.367 117.795 119.070 0.153 0.000 2.928 47 H HA 0.449 5.005 4.556 -0.000 0.000 0.371 47 H C -1.657 173.972 175.328 0.502 0.000 1.186 47 H CA -0.770 55.459 56.048 0.301 0.000 1.134 47 H CB 2.521 32.422 29.762 0.233 0.000 1.824 47 H HN 0.081 nan 8.280 nan 0.000 0.554 48 Y N -0.652 119.795 120.300 0.245 0.000 2.544 48 Y HA 0.576 5.126 4.550 -0.000 0.000 0.342 48 Y C -0.977 174.731 175.900 -0.320 0.000 1.062 48 Y CA -1.125 56.894 58.100 -0.136 0.000 1.023 48 Y CB 1.302 39.573 38.460 -0.316 0.000 1.308 48 Y HN 0.574 nan 8.280 nan 0.000 0.457 49 S N 0.977 116.311 115.700 -0.609 0.000 2.677 49 S HA 0.609 5.079 4.470 -0.000 0.000 0.304 49 S C -1.361 172.880 174.600 -0.598 0.000 1.108 49 S CA -0.520 57.338 58.200 -0.570 0.000 0.944 49 S CB 1.415 64.163 63.200 -0.753 0.000 1.127 49 S HN 0.759 nan 8.310 nan 0.000 0.511 50 Y N 0.236 120.376 120.300 -0.266 0.000 2.527 50 Y HA 0.564 5.114 4.550 -0.000 0.000 0.247 50 Y C 1.101 176.910 175.900 -0.153 0.000 1.138 50 Y CA 0.363 58.358 58.100 -0.175 0.000 1.228 50 Y CB 1.158 39.554 38.460 -0.106 0.000 1.252 50 Y HN 1.230 nan 8.280 nan 0.000 0.531 51 G N -0.030 108.736 108.800 -0.056 0.000 2.337 51 G HA2 0.359 4.319 3.960 -0.000 0.000 0.310 51 G HA3 0.359 4.319 3.960 -0.000 0.000 0.310 51 G C -1.017 173.850 174.900 -0.055 0.000 1.534 51 G CA -0.814 44.254 45.100 -0.054 0.000 0.982 51 G HN 0.326 nan 8.290 nan 0.000 0.672 52 A N -0.066 122.729 122.820 -0.040 0.000 2.602 52 A HA 0.475 4.795 4.320 -0.000 0.000 0.257 52 A C 2.157 179.734 177.584 -0.012 0.000 0.973 52 A CA 2.997 55.024 52.037 -0.017 0.000 0.862 52 A CB -0.618 18.380 19.000 -0.002 0.000 0.855 52 A HN 3.007 nan 8.150 nan 0.000 0.492 53 G N 1.656 110.454 108.800 -0.002 0.000 2.579 53 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.222 53 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.222 53 G C 0.909 175.801 174.900 -0.013 0.000 1.201 53 G CA 0.649 45.748 45.100 -0.001 0.000 0.710 53 G HN 2.489 nan 8.290 nan 0.000 0.516 54 S N 1.347 117.035 115.700 -0.020 0.000 2.546 54 S HA 0.494 4.964 4.470 -0.000 0.000 0.290 54 S C -0.057 174.518 174.600 -0.042 0.000 1.262 54 S CA 1.303 59.496 58.200 -0.012 0.000 1.083 54 S CB 0.919 64.152 63.200 0.055 0.000 0.859 54 S HN 1.278 nan 8.310 nan 0.000 0.495 55 T N 3.187 117.704 114.554 -0.062 0.000 3.041 55 T HA 0.563 4.913 4.350 -0.000 0.000 0.321 55 T C -1.038 173.541 174.700 -0.201 0.000 1.184 55 T CA -0.785 61.249 62.100 -0.108 0.000 1.050 55 T CB 1.886 70.728 68.868 -0.042 0.000 1.159 55 T HN 0.792 nan 8.240 nan 0.000 0.469 56 E N 1.136 121.121 120.200 -0.358 0.000 2.449 56 E HA 0.389 4.739 4.350 -0.000 0.000 0.278 56 E C -1.118 175.214 176.600 -0.447 0.000 0.992 56 E CA -0.982 55.152 56.400 -0.443 0.000 0.807 56 E CB 1.893 31.225 29.700 -0.613 0.000 1.350 56 E HN 0.613 nan 8.360 nan 0.000 0.462 57 K N 0.212 120.471 120.400 -0.234 0.000 2.174 57 K HA 0.511 4.831 4.320 -0.000 0.000 0.275 57 K C 0.460 177.236 176.600 0.293 0.000 1.015 57 K CA -0.623 55.689 56.287 0.042 0.000 0.933 57 K CB 1.502 34.047 32.500 0.075 0.000 1.025 57 K HN 0.523 nan 8.250 nan 0.000 0.463 58 G N 0.998 110.052 108.800 0.424 0.000 3.286 58 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.173 58 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.173 58 G C -0.159 174.858 174.900 0.195 0.000 1.704 58 G CA 0.238 45.552 45.100 0.357 0.000 1.041 58 G HN 0.738 nan 8.290 nan 0.000 0.561 59 D N -1.772 118.685 120.400 0.094 0.000 2.473 59 D HA 0.179 4.819 4.640 -0.000 0.000 0.230 59 D C 0.546 176.874 176.300 0.047 0.000 1.097 59 D CA -0.139 53.902 54.000 0.069 0.000 0.861 59 D CB 0.344 41.173 40.800 0.049 0.000 1.114 59 D HN 0.126 nan 8.370 nan 0.000 0.500 60 I N 1.991 122.565 120.570 0.007 0.000 2.460 60 I HA 0.269 4.439 4.170 -0.000 0.000 0.277 60 I C -1.866 174.245 176.117 -0.011 0.000 1.057 60 I CA -1.429 59.860 61.300 -0.018 0.000 1.179 60 I CB 2.000 39.934 38.000 -0.111 0.000 1.329 60 I HN -0.082 nan 8.210 nan 0.000 0.478 61 P HA 0.100 nan 4.420 nan 0.000 0.219 61 P C -0.115 177.306 177.300 0.202 0.000 1.129 61 P CA 0.277 63.473 63.100 0.160 0.000 0.910 61 P CB 0.299 32.113 31.700 0.191 0.000 0.853 62 D N 1.439 121.929 120.400 0.150 0.000 2.662 62 D HA 0.277 4.917 4.640 -0.000 0.000 0.233 62 D C 1.364 177.694 176.300 0.050 0.000 1.129 62 D CA 2.255 56.313 54.000 0.097 0.000 0.851 62 D CB -0.543 40.296 40.800 0.065 0.000 1.152 62 D HN 0.363 nan 8.370 nan 0.000 0.507 66 K N 1.307 121.835 120.400 0.213 0.000 2.466 66 K HA 1.004 5.324 4.320 -0.000 0.000 0.260 66 K C -1.378 175.356 176.600 0.224 0.000 1.011 66 K CA -1.371 55.097 56.287 0.302 0.000 0.871 66 K CB 3.092 35.657 32.500 0.109 0.000 1.404 66 K HN 0.674 nan 8.250 nan 0.000 0.450 67 A N 0.423 123.343 122.820 0.168 0.000 2.594 67 A HA 0.634 4.954 4.320 -0.000 0.000 0.295 67 A C -1.486 176.164 177.584 0.110 0.000 1.071 67 A CA -0.619 51.456 52.037 0.064 0.000 0.685 67 A CB 1.946 21.021 19.000 0.125 0.000 1.285 67 A HN 0.477 nan 8.150 nan 0.000 0.405 68 S N -0.075 115.701 115.700 0.126 0.000 2.526 68 S HA 0.748 5.218 4.470 -0.000 0.000 0.293 68 S C -0.710 174.124 174.600 0.390 0.000 1.092 68 S CA -0.537 57.782 58.200 0.199 0.000 0.980 68 S CB 1.452 64.718 63.200 0.110 0.000 1.048 68 S HN 0.951 nan 8.310 nan 0.000 0.483 69 R N 4.585 125.249 120.500 0.274 0.000 2.547 69 R HA 0.453 4.793 4.340 -0.000 0.000 0.280 69 R C -2.148 174.216 176.300 0.106 0.000 1.630 69 R CA -1.711 54.515 56.100 0.210 0.000 1.470 69 R CB 1.062 31.402 30.300 0.067 0.000 1.178 69 R HN 0.504 nan 8.270 nan 0.000 0.591 70 P HA 0.089 nan 4.420 nan 0.000 0.216 70 P C -0.464 176.866 177.300 0.051 0.000 1.154 70 P CA 0.512 63.653 63.100 0.070 0.000 0.857 70 P CB 0.491 32.236 31.700 0.074 0.000 0.787 71 S N -0.361 115.375 115.700 0.059 0.000 2.718 71 S HA 0.261 4.731 4.470 -0.000 0.000 0.300 71 S C 0.724 175.339 174.600 0.025 0.000 1.117 71 S CA -0.687 57.537 58.200 0.040 0.000 1.002 71 S CB 1.262 64.491 63.200 0.047 0.000 1.092 71 S HN -0.061 nan 8.310 nan 0.000 0.542 72 Q N 0.331 120.137 119.800 0.010 0.000 2.431 72 Q HA 0.010 4.350 4.340 -0.000 0.000 0.210 72 Q C 0.303 176.303 176.000 0.001 0.000 0.958 72 Q CA 0.746 56.543 55.803 -0.009 0.000 0.957 72 Q CB -0.064 28.667 28.738 -0.012 0.000 1.007 72 Q HN 0.779 nan 8.270 nan 0.000 0.511 73 E N -0.934 119.283 120.200 0.028 0.000 3.249 73 E HA 0.068 4.418 4.350 -0.000 0.000 0.184 73 E C -0.185 176.475 176.600 0.099 0.000 1.163 73 E CA -0.248 56.182 56.400 0.051 0.000 1.353 73 E CB -0.095 29.634 29.700 0.049 0.000 1.466 73 E HN 0.162 nan 8.360 nan 0.000 0.502 74 N N 1.593 120.364 118.700 0.119 0.000 2.438 74 N HA 0.128 4.868 4.740 -0.000 0.000 0.267 74 N C -1.143 174.547 175.510 0.300 0.000 1.222 74 N CA 0.204 53.363 53.050 0.182 0.000 0.930 74 N CB 0.319 38.891 38.487 0.142 0.000 1.083 74 N HN 0.016 nan 8.380 nan 0.000 0.476 75 F N 1.319 121.366 119.950 0.162 0.000 2.556 75 F HA 0.709 5.236 4.527 -0.000 0.000 0.327 75 F C -0.487 175.562 175.800 0.415 0.000 1.059 75 F CA -1.494 56.656 58.000 0.250 0.000 0.953 75 F CB 1.491 40.621 39.000 0.217 0.000 1.227 75 F HN 0.472 nan 8.300 nan 0.000 0.478 76 S N 4.247 119.972 115.700 0.041 0.000 2.590 76 S HA 0.431 4.901 4.470 -0.000 0.000 0.286 76 S C -1.810 172.426 174.600 -0.608 0.000 1.147 76 S CA -0.745 57.373 58.200 -0.136 0.000 0.963 76 S CB 1.149 64.338 63.200 -0.018 0.000 1.124 76 S HN 0.655 nan 8.310 nan 0.000 0.458 77 L N 3.750 124.228 121.223 -1.242 0.000 2.281 77 L HA 0.626 4.966 4.340 -0.000 0.000 0.285 77 L C -0.986 175.580 176.870 -0.506 0.000 1.074 77 L CA -0.551 53.639 54.840 -1.085 0.000 0.817 77 L CB 0.011 41.095 42.059 -1.624 0.000 1.168 77 L HN 0.717 nan 8.230 nan 0.000 0.434 78 I N 6.087 126.510 120.570 -0.245 0.000 2.362 78 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 78 I C -0.676 175.383 176.117 -0.097 0.000 0.994 78 I CA -0.666 60.550 61.300 -0.139 0.000 1.158 78 I CB 1.229 39.177 38.000 -0.087 0.000 1.315 78 I HN 0.437 nan 8.210 nan 0.000 0.451 79 L N 2.969 124.119 121.223 -0.122 0.000 2.316 79 L HA 0.640 4.980 4.340 -0.000 0.000 0.280 79 L C 0.362 177.158 176.870 -0.125 0.000 1.006 79 L CA -0.422 54.315 54.840 -0.172 0.000 0.836 79 L CB 1.273 43.201 42.059 -0.219 0.000 1.221 79 L HN 0.573 nan 8.230 nan 0.000 0.418 80 E N 2.735 122.870 120.200 -0.109 0.000 2.065 80 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 80 E C 0.628 177.185 176.600 -0.072 0.000 0.960 80 E CA 0.417 56.772 56.400 -0.074 0.000 0.824 80 E CB 0.303 29.971 29.700 -0.054 0.000 0.793 80 E HN 0.582 nan 8.360 nan 0.000 0.459 81 L N 2.047 123.221 121.223 -0.083 0.000 2.583 81 L HA 0.304 4.644 4.340 -0.000 0.000 0.239 81 L C -0.290 176.523 176.870 -0.094 0.000 1.347 81 L CA -0.259 54.538 54.840 -0.072 0.000 1.246 81 L CB -0.271 41.750 42.059 -0.063 0.000 1.496 81 L HN -0.103 nan 8.230 nan 0.000 0.413 82 A N 1.639 124.405 122.820 -0.091 0.000 2.520 82 A HA 0.469 4.789 4.320 -0.000 0.000 0.245 82 A C 0.560 178.107 177.584 -0.061 0.000 1.072 82 A CA 0.614 52.594 52.037 -0.095 0.000 0.761 82 A CB -0.214 18.740 19.000 -0.077 0.000 1.004 82 A HN 0.690 nan 8.150 nan 0.000 0.499 83 T N 0.505 115.023 114.554 -0.060 0.000 2.912 83 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 83 T C -2.152 172.549 174.700 0.002 0.000 1.052 83 T CA -1.617 60.469 62.100 -0.024 0.000 0.996 83 T CB 2.119 70.972 68.868 -0.024 0.000 1.070 83 T HN 0.299 nan 8.240 nan 0.000 0.465 84 P HA -0.086 nan 4.420 nan 0.000 0.222 84 P C 1.533 178.873 177.300 0.067 0.000 1.142 84 P CA 0.769 63.900 63.100 0.052 0.000 0.788 84 P CB 0.012 31.749 31.700 0.062 0.000 0.767 85 S N -0.226 115.505 115.700 0.053 0.000 2.400 85 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 85 S C 1.482 176.147 174.600 0.109 0.000 1.025 85 S CA 0.986 59.224 58.200 0.064 0.000 0.993 85 S CB -0.640 62.585 63.200 0.042 0.000 0.808 85 S HN 0.402 nan 8.310 nan 0.000 0.478 86 Q N 1.031 120.901 119.800 0.117 0.000 2.259 86 Q HA 0.100 4.440 4.340 -0.000 0.000 0.228 86 Q C -0.065 176.113 176.000 0.297 0.000 0.909 86 Q CA 0.041 55.994 55.803 0.251 0.000 0.948 86 Q CB -0.059 28.744 28.738 0.109 0.000 1.041 86 Q HN 0.133 nan 8.270 nan 0.000 0.445 87 T N -0.049 114.633 114.554 0.212 0.000 2.767 87 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 87 T C -0.626 174.224 174.700 0.249 0.000 0.963 87 T CA -0.006 62.198 62.100 0.174 0.000 1.019 87 T CB 0.953 69.894 68.868 0.122 0.000 0.923 87 T HN 0.296 nan 8.240 nan 0.000 0.468 88 S N 3.076 118.954 115.700 0.296 0.000 2.653 88 S HA 0.348 4.818 4.470 -0.000 0.000 0.264 88 S C -1.827 172.948 174.600 0.291 0.000 1.070 88 S CA -0.660 57.732 58.200 0.321 0.000 0.885 88 S CB 0.212 63.621 63.200 0.348 0.000 1.157 88 S HN 0.581 nan 8.310 nan 0.000 0.479 89 V N 3.289 123.322 119.914 0.198 0.000 2.364 89 V HA 0.516 4.636 4.120 -0.000 0.000 0.272 89 V C -1.060 175.098 176.094 0.106 0.000 1.036 89 V CA -0.398 61.901 62.300 -0.003 0.000 0.880 89 V CB 0.076 31.809 31.823 -0.151 0.000 0.991 89 V HN 0.665 nan 8.190 nan 0.000 0.460 90 Y N 4.451 124.568 120.300 -0.304 0.000 2.334 90 Y HA 0.725 5.274 4.550 -0.000 0.000 0.328 90 Y C -0.269 175.497 175.900 -0.224 0.000 1.130 90 Y CA -1.716 56.331 58.100 -0.088 0.000 1.163 90 Y CB 1.309 39.808 38.460 0.064 0.000 1.207 90 Y HN 0.487 nan 8.280 nan 0.000 0.471 91 F N 1.536 121.729 119.950 0.405 0.000 2.565 91 F HA 0.589 5.116 4.527 -0.000 0.000 0.313 91 F C 0.060 175.942 175.800 0.137 0.000 1.091 91 F CA -1.285 56.886 58.000 0.285 0.000 0.915 91 F CB 1.355 40.538 39.000 0.305 0.000 1.208 91 F HN 0.643 nan 8.300 nan 0.000 0.453 92 C N 1.020 120.295 119.300 -0.041 0.000 2.967 92 C HA 1.063 5.523 4.460 -0.000 0.000 0.372 92 C C -0.402 174.407 174.990 -0.301 0.000 1.455 92 C CA -0.562 58.078 59.018 -0.631 0.000 1.638 92 C CB 1.170 27.978 27.740 -1.554 0.000 2.096 92 C HN 1.362 nan 8.230 nan 0.000 0.466 93 A N 0.460 123.106 122.820 -0.290 0.000 2.569 93 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 93 A C -0.629 176.914 177.584 -0.068 0.000 1.032 93 A CA 0.396 52.264 52.037 -0.281 0.000 0.669 93 A CB 0.258 18.764 19.000 -0.824 0.000 1.290 93 A HN 2.491 nan 8.150 nan 0.000 0.422 94 S N -0.019 115.627 115.700 -0.089 0.000 2.621 94 S HA 0.938 5.408 4.470 -0.000 0.000 0.302 94 S C -0.015 174.412 174.600 -0.287 0.000 1.093 94 S CA -0.002 58.161 58.200 -0.062 0.000 1.017 94 S CB 1.805 65.040 63.200 0.058 0.000 1.077 94 S HN 2.510 nan 8.310 nan 0.000 0.517 95 G N -0.232 108.377 108.800 -0.319 0.000 2.750 95 G HA2 0.540 4.500 3.960 -0.000 0.000 0.298 95 G HA3 0.540 4.500 3.960 -0.000 0.000 0.298 95 G C -0.554 174.096 174.900 -0.416 0.000 1.412 95 G CA -0.371 44.386 45.100 -0.572 0.000 1.078 95 G HN 1.095 nan 8.290 nan 0.000 0.573 96 G N -0.255 108.218 108.800 -0.544 0.000 2.547 96 G HA2 0.586 4.546 3.960 -0.000 0.000 0.327 96 G HA3 0.586 4.546 3.960 -0.000 0.000 0.327 96 G C 1.149 175.979 174.900 -0.117 0.000 1.118 96 G CA 0.420 45.420 45.100 -0.167 0.000 1.022 96 G HN 2.075 nan 8.290 nan 0.000 0.464 97 G N 1.217 109.985 108.800 -0.053 0.000 2.480 97 G HA2 0.180 4.140 3.960 -0.000 0.000 0.246 97 G HA3 0.180 4.140 3.960 -0.000 0.000 0.246 97 G C 0.955 175.820 174.900 -0.058 0.000 1.073 97 G CA 0.922 46.005 45.100 -0.028 0.000 0.643 97 G HN 2.388 nan 8.290 nan 0.000 0.525 106 L N 3.127 124.222 121.223 -0.213 0.000 2.540 106 L HA 0.257 4.597 4.340 -0.000 0.000 0.276 106 L C -0.413 176.530 176.870 0.123 0.000 1.212 106 L CA 0.107 54.790 54.840 -0.262 0.000 0.893 106 L CB 0.186 42.039 42.059 -0.343 0.000 1.138 106 L HN 0.435 nan 8.230 nan 0.000 0.491 107 Y N 4.141 124.297 120.300 -0.240 0.000 2.402 107 Y HA 0.344 4.894 4.550 -0.000 0.000 0.332 107 Y C 0.181 175.989 175.900 -0.152 0.000 0.960 107 Y CA -1.509 56.543 58.100 -0.081 0.000 1.228 107 Y CB 0.604 39.053 38.460 -0.017 0.000 1.120 107 Y HN 0.284 nan 8.280 nan 0.000 0.491 108 F N 0.974 120.944 119.950 0.034 0.000 2.368 108 F HA 0.621 5.148 4.527 -0.000 0.000 0.308 108 F C 1.237 177.042 175.800 0.008 0.000 1.198 108 F CA 0.087 58.063 58.000 -0.040 0.000 1.130 108 F CB 0.730 39.607 39.000 -0.206 0.000 1.300 108 F HN 0.459 nan 8.300 nan 0.000 0.537 109 G N -0.758 108.205 108.800 0.272 0.000 2.735 109 G HA2 0.506 4.466 3.960 -0.000 0.000 0.301 109 G HA3 0.506 4.466 3.960 -0.000 0.000 0.301 109 G C 0.336 175.440 174.900 0.340 0.000 1.279 109 G CA -0.348 44.895 45.100 0.237 0.000 1.019 109 G HN 0.810 nan 8.290 nan 0.000 0.497 110 A N -1.309 121.656 122.820 0.242 0.000 1.917 110 A HA 0.417 4.737 4.320 -0.000 0.000 0.219 110 A C 1.691 179.465 177.584 0.318 0.000 1.182 110 A CA 2.472 54.645 52.037 0.226 0.000 0.633 110 A CB -0.991 18.076 19.000 0.111 0.000 0.819 110 A HN 2.663 nan 8.150 nan 0.000 0.448 111 G N -4.071 104.853 108.800 0.206 0.000 2.434 111 G HA2 0.353 4.313 3.960 -0.000 0.000 0.671 111 G HA3 0.353 4.313 3.960 -0.000 0.000 0.671 111 G C -0.549 174.223 174.900 -0.214 0.000 1.280 111 G CA -0.359 44.569 45.100 -0.287 0.000 0.975 111 G HN 1.032 nan 8.290 nan 0.000 0.510 112 T N 0.524 114.879 114.554 -0.332 0.000 3.295 112 T HA 0.501 4.851 4.350 -0.000 0.000 0.331 112 T C -0.279 174.225 174.700 -0.327 0.000 1.142 112 T CA -0.809 61.139 62.100 -0.253 0.000 1.078 112 T CB 1.557 70.335 68.868 -0.151 0.000 1.150 112 T HN 0.679 nan 8.240 nan 0.000 0.465 113 R N 2.218 122.464 120.500 -0.424 0.000 2.220 113 R HA 0.344 4.684 4.340 -0.000 0.000 0.340 113 R C -0.737 175.277 176.300 -0.477 0.000 1.076 113 R CA -0.813 54.981 56.100 -0.509 0.000 0.920 113 R CB 0.427 30.196 30.300 -0.885 0.000 1.062 113 R HN 0.285 nan 8.270 nan 0.000 0.469 114 L N 2.823 123.857 121.223 -0.316 0.000 2.259 114 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 114 L C -0.798 176.044 176.870 -0.046 0.000 1.051 114 L CA 0.221 54.881 54.840 -0.299 0.000 0.824 114 L CB 1.317 42.927 42.059 -0.748 0.000 1.206 114 L HN 0.378 nan 8.230 nan 0.000 0.429 115 S N 5.076 120.834 115.700 0.096 0.000 2.600 115 S HA 0.938 5.408 4.470 -0.000 0.000 0.300 115 S C -0.776 173.863 174.600 0.065 0.000 1.087 115 S CA -0.573 57.701 58.200 0.122 0.000 0.965 115 S CB 1.959 65.235 63.200 0.127 0.000 1.089 115 S HN 0.596 nan 8.310 nan 0.000 0.496 116 L N 0.299 121.562 121.223 0.066 0.000 3.119 116 L HA 0.325 4.665 4.340 -0.000 0.000 0.283 116 L C 0.430 177.330 176.870 0.050 0.000 1.028 116 L CA -0.644 54.243 54.840 0.077 0.000 0.975 116 L CB 1.321 43.443 42.059 0.106 0.000 1.543 116 L HN 0.590 nan 8.230 nan 0.000 0.390 117 E N -0.355 119.871 120.200 0.044 0.000 2.190 117 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 117 E C -0.505 176.102 176.600 0.011 0.000 0.978 117 E CA 0.663 57.077 56.400 0.023 0.000 0.839 117 E CB 0.593 30.305 29.700 0.020 0.000 0.787 117 E HN 0.331 nan 8.360 nan 0.000 0.473 118 D N 0.031 120.433 120.400 0.003 0.000 2.788 118 D HA 0.092 4.732 4.640 -0.000 0.000 0.247 118 D C -0.067 176.236 176.300 0.005 0.000 1.236 118 D CA -0.399 53.597 54.000 -0.007 0.000 0.898 118 D CB 2.110 42.883 40.800 -0.045 0.000 1.401 118 D HN -0.104 nan 8.370 nan 0.000 0.549 119 L N 3.864 125.114 121.223 0.046 0.000 2.552 119 L HA 0.146 4.486 4.340 -0.000 0.000 0.227 119 L C 2.069 178.967 176.870 0.047 0.000 1.146 119 L CA 1.062 55.943 54.840 0.069 0.000 0.858 119 L CB -0.140 41.985 42.059 0.110 0.000 0.969 119 L HN 0.344 nan 8.230 nan 0.000 0.451 120 R N -1.381 119.168 120.500 0.081 0.000 2.173 120 R HA 0.052 4.392 4.340 -0.000 0.000 0.208 120 R C 0.573 176.796 176.300 -0.128 0.000 1.035 120 R CA -0.044 56.158 56.100 0.170 0.000 1.004 120 R CB -0.198 30.195 30.300 0.153 0.000 0.917 120 R HN 0.184 nan 8.270 nan 0.000 0.462 121 N N 1.913 120.471 118.700 -0.237 0.000 2.410 121 N HA 0.011 4.751 4.740 -0.000 0.000 0.281 121 N C -0.680 174.475 175.510 -0.591 0.000 1.241 121 N CA 0.190 52.985 53.050 -0.425 0.000 0.998 121 N CB 0.323 38.467 38.487 -0.573 0.000 1.376 121 N HN 0.028 nan 8.380 nan 0.000 0.490 122 V N 0.248 119.733 119.914 -0.716 0.000 3.112 122 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 122 V C -1.039 174.743 176.094 -0.521 0.000 1.364 122 V CA -0.749 60.594 62.300 -1.595 0.000 1.058 122 V CB 1.900 31.989 31.823 -2.890 0.000 1.079 122 V HN 0.466 nan 8.190 nan 0.000 0.463 123 T N -1.881 112.649 114.554 -0.040 0.000 4.021 123 T HA 0.308 4.658 4.350 -0.000 0.000 0.284 123 T C -3.189 171.674 174.700 0.272 0.000 0.667 123 T CA -0.471 61.772 62.100 0.238 0.000 0.909 123 T CB 0.239 69.255 68.868 0.247 0.000 1.279 123 T HN 0.779 nan 8.240 nan 0.000 0.467 124 P HA 0.247 nan 4.420 nan 0.000 0.266 124 P C -2.475 174.671 177.300 -0.257 0.000 1.193 124 P CA -0.751 61.874 63.100 -0.792 0.000 0.770 124 P CB -0.325 30.985 31.700 -0.652 0.000 0.836 125 P HA 0.058 nan 4.420 nan 0.000 0.265 125 P C -0.431 176.830 177.300 -0.064 0.000 1.193 125 P CA 0.378 63.378 63.100 -0.167 0.000 0.765 125 P CB 0.244 31.614 31.700 -0.549 0.000 0.823 126 K N 3.315 123.756 120.400 0.070 0.000 2.347 126 K HA 0.377 4.697 4.320 -0.000 0.000 0.262 126 K C -0.534 176.113 176.600 0.078 0.000 1.052 126 K CA -0.746 55.581 56.287 0.067 0.000 0.946 126 K CB 0.320 32.885 32.500 0.107 0.000 1.220 126 K HN 0.327 nan 8.250 nan 0.000 0.450 127 V N 0.745 120.678 119.914 0.032 0.000 2.769 127 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 127 V C -0.845 175.299 176.094 0.085 0.000 1.058 127 V CA -0.430 61.899 62.300 0.047 0.000 0.952 127 V CB 1.848 33.653 31.823 -0.030 0.000 1.019 127 V HN 0.709 nan 8.190 nan 0.000 0.445 128 S N 4.497 120.289 115.700 0.153 0.000 2.536 128 S HA 0.719 5.189 4.470 -0.000 0.000 0.271 128 S C -1.172 173.606 174.600 0.297 0.000 1.134 128 S CA -0.680 57.633 58.200 0.189 0.000 0.897 128 S CB 1.567 64.886 63.200 0.198 0.000 1.094 128 S HN 1.159 nan 8.310 nan 0.000 0.473 129 L N 2.643 123.996 121.223 0.217 0.000 2.305 129 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 129 L C -1.338 175.691 176.870 0.265 0.000 1.085 129 L CA -0.475 54.533 54.840 0.280 0.000 0.813 129 L CB -0.129 42.056 42.059 0.211 0.000 1.157 129 L HN 0.725 nan 8.230 nan 0.000 0.436 130 F N 2.542 122.541 119.950 0.080 0.000 2.509 130 F HA 0.571 5.098 4.527 -0.000 0.000 0.334 130 F C 0.581 176.382 175.800 0.002 0.000 1.060 130 F CA -0.679 57.347 58.000 0.043 0.000 0.997 130 F CB 1.169 40.186 39.000 0.029 0.000 1.271 130 F HN 0.461 nan 8.300 nan 0.000 0.488 131 E N 1.034 121.300 120.200 0.111 0.000 2.320 131 E HA 0.369 4.719 4.350 -0.000 0.000 0.264 131 E C -2.486 174.039 176.600 -0.124 0.000 0.923 131 E CA -2.052 54.324 56.400 -0.039 0.000 0.796 131 E CB 1.546 31.271 29.700 0.041 0.000 1.262 131 E HN 0.235 nan 8.360 nan 0.000 0.428 132 P HA -0.025 nan 4.420 nan 0.000 0.271 132 P C -0.435 176.765 177.300 -0.166 0.000 1.216 132 P CA -0.077 62.811 63.100 -0.354 0.000 0.771 132 P CB 0.868 32.134 31.700 -0.724 0.000 0.864 133 S N 3.038 118.674 115.700 -0.107 0.000 2.498 133 S HA 0.030 4.500 4.470 -0.000 0.000 0.281 133 S C 1.384 175.965 174.600 -0.032 0.000 1.265 133 S CA -0.468 57.708 58.200 -0.040 0.000 1.071 133 S CB 0.066 63.249 63.200 -0.028 0.000 0.894 133 S HN 0.204 nan 8.310 nan 0.000 0.491 134 K N 4.412 124.823 120.400 0.019 0.000 2.113 134 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 134 K C 2.291 178.914 176.600 0.040 0.000 1.047 134 K CA 1.632 57.954 56.287 0.059 0.000 0.928 134 K CB -1.319 31.233 32.500 0.086 0.000 0.716 134 K HN 0.767 nan 8.250 nan 0.000 0.446 135 A N 1.696 124.528 122.820 0.021 0.000 1.859 135 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 135 A C 2.263 179.848 177.584 0.002 0.000 1.198 135 A CA 2.015 54.060 52.037 0.014 0.000 0.629 135 A CB -0.604 18.400 19.000 0.007 0.000 0.830 135 A HN 0.475 nan 8.150 nan 0.000 0.446 136 E N -0.191 119.995 120.200 -0.023 0.000 2.033 136 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 136 E C 1.979 178.556 176.600 -0.039 0.000 1.011 136 E CA 1.740 58.113 56.400 -0.046 0.000 0.815 136 E CB -0.313 29.335 29.700 -0.087 0.000 0.755 136 E HN 0.631 nan 8.360 nan 0.000 0.451 137 I N 1.124 121.667 120.570 -0.045 0.000 2.068 137 I HA -0.375 3.795 4.170 -0.000 0.000 0.238 137 I C 2.630 178.789 176.117 0.070 0.000 1.046 137 I CA 1.791 63.086 61.300 -0.009 0.000 1.306 137 I CB -0.467 37.563 38.000 0.049 0.000 1.023 137 I HN 0.217 nan 8.210 nan 0.000 0.399 138 A N 0.336 123.209 122.820 0.089 0.000 1.823 138 A HA -0.265 4.055 4.320 -0.000 0.000 0.214 138 A C 2.067 179.684 177.584 0.055 0.000 1.225 138 A CA 1.964 54.056 52.037 0.092 0.000 0.604 138 A CB -1.342 17.707 19.000 0.081 0.000 0.878 138 A HN 0.533 nan 8.150 nan 0.000 0.450 139 N N -1.008 117.713 118.700 0.036 0.000 2.310 139 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 139 N C 0.718 176.237 175.510 0.014 0.000 1.001 139 N CA 1.660 54.722 53.050 0.020 0.000 0.890 139 N CB -0.072 38.421 38.487 0.011 0.000 0.972 139 N HN 0.505 nan 8.380 nan 0.000 0.445 140 K N -0.947 119.461 120.400 0.013 0.000 2.603 140 K HA 0.075 4.395 4.320 -0.000 0.000 0.195 140 K C -0.561 176.044 176.600 0.009 0.000 1.213 140 K CA -0.063 56.227 56.287 0.004 0.000 1.084 140 K CB 1.007 33.499 32.500 -0.014 0.000 0.981 140 K HN -0.001 nan 8.250 nan 0.000 0.577 141 Q N 0.690 120.509 119.800 0.032 0.000 2.450 141 Q HA -0.238 4.102 4.340 -0.000 0.000 0.255 141 Q C -0.616 175.398 176.000 0.024 0.000 1.003 141 Q CA 1.334 57.167 55.803 0.050 0.000 1.097 141 Q CB -1.107 27.667 28.738 0.059 0.000 1.544 141 Q HN 0.190 nan 8.270 nan 0.000 0.531 142 K N -0.873 119.513 120.400 -0.023 0.000 2.409 142 K HA 0.882 5.202 4.320 -0.000 0.000 0.252 142 K C -0.926 175.591 176.600 -0.140 0.000 1.036 142 K CA -0.583 55.669 56.287 -0.059 0.000 0.871 142 K CB 2.127 34.585 32.500 -0.069 0.000 1.374 142 K HN 0.003 nan 8.250 nan 0.000 0.459 143 A N 1.217 123.913 122.820 -0.207 0.000 2.569 143 A HA 0.352 4.672 4.320 -0.000 0.000 0.282 143 A C -0.315 177.028 177.584 -0.402 0.000 1.165 143 A CA -0.678 51.122 52.037 -0.394 0.000 0.747 143 A CB 0.288 18.884 19.000 -0.674 0.000 1.215 143 A HN 0.634 nan 8.150 nan 0.000 0.431 144 T N 0.403 114.760 114.554 -0.327 0.000 2.913 144 T HA 0.593 4.943 4.350 -0.000 0.000 0.297 144 T C -0.039 174.452 174.700 -0.348 0.000 1.029 144 T CA -0.262 61.664 62.100 -0.290 0.000 1.104 144 T CB 0.308 69.063 68.868 -0.189 0.000 0.964 144 T HN 0.752 nan 8.240 nan 0.000 0.532 145 L N 2.596 123.625 121.223 -0.323 0.000 2.470 145 L HA 0.429 4.769 4.340 -0.000 0.000 0.256 145 L C 0.307 177.172 176.870 -0.009 0.000 1.357 145 L CA -1.280 53.416 54.840 -0.240 0.000 0.902 145 L CB 0.712 42.545 42.059 -0.377 0.000 1.121 145 L HN 0.685 nan 8.230 nan 0.000 0.507 146 V N 0.006 119.944 119.914 0.040 0.000 2.901 146 V HA 0.169 4.289 4.120 -0.000 0.000 0.307 146 V C 0.088 176.337 176.094 0.259 0.000 1.084 146 V CA 0.196 62.578 62.300 0.136 0.000 1.184 146 V CB 1.480 33.292 31.823 -0.018 0.000 0.941 146 V HN 0.901 nan 8.190 nan 0.000 0.493 147 C N 7.936 127.406 119.300 0.283 0.000 2.316 147 C HA 0.686 5.146 4.460 -0.000 0.000 0.324 147 C C -0.505 174.493 174.990 0.013 0.000 1.226 147 C CA -0.879 58.219 59.018 0.134 0.000 1.450 147 C CB -0.102 27.548 27.740 -0.151 0.000 2.123 147 C HN 1.080 nan 8.230 nan 0.000 0.454 148 L N 5.222 126.448 121.223 0.004 0.000 2.421 148 L HA 0.856 5.196 4.340 -0.000 0.000 0.263 148 L C 0.320 177.226 176.870 0.060 0.000 1.122 148 L CA 0.273 55.111 54.840 -0.004 0.000 0.804 148 L CB 1.576 43.580 42.059 -0.092 0.000 1.150 148 L HN 0.902 nan 8.230 nan 0.000 0.457 149 A N 4.007 126.895 122.820 0.114 0.000 2.427 149 A HA 0.855 5.175 4.320 -0.000 0.000 0.298 149 A C -0.657 177.187 177.584 0.433 0.000 1.036 149 A CA -0.666 51.458 52.037 0.144 0.000 0.701 149 A CB 1.210 20.191 19.000 -0.032 0.000 1.250 149 A HN 0.719 nan 8.150 nan 0.000 0.412 150 R N 0.498 121.274 120.500 0.461 0.000 2.905 150 R HA 0.700 5.040 4.340 -0.000 0.000 0.260 150 R C 0.388 177.047 176.300 0.598 0.000 1.086 150 R CA -0.517 55.882 56.100 0.498 0.000 0.978 150 R CB 1.511 31.958 30.300 0.245 0.000 1.215 150 R HN 1.789 nan 8.270 nan 0.000 0.480 151 G N 1.658 110.619 108.800 0.269 0.000 2.247 151 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.265 151 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.265 151 G C -0.613 174.543 174.900 0.426 0.000 0.861 151 G CA 0.794 46.024 45.100 0.217 0.000 1.289 151 G HN 0.369 nan 8.290 nan 0.000 0.403 152 F N -0.524 119.554 119.950 0.214 0.000 2.591 152 F HA 0.710 5.237 4.527 -0.000 0.000 0.309 152 F C 0.650 176.705 175.800 0.425 0.000 1.098 152 F CA -2.441 55.768 58.000 0.349 0.000 0.937 152 F CB 0.477 39.672 39.000 0.326 0.000 1.250 152 F HN 0.067 nan 8.300 nan 0.000 0.447 153 F N -0.583 119.645 119.950 0.464 0.000 2.123 153 F HA 0.478 5.005 4.527 -0.000 0.000 0.289 153 F C -2.168 173.825 175.800 0.322 0.000 1.099 153 F CA -0.989 57.272 58.000 0.434 0.000 1.234 153 F CB -2.338 36.971 39.000 0.515 0.000 1.034 153 F HN 0.130 nan 8.300 nan 0.000 0.479 154 P HA 0.206 nan 4.420 nan 0.000 0.297 154 P C -0.968 176.176 177.300 -0.259 0.000 1.342 154 P CA -0.277 62.498 63.100 -0.541 0.000 0.801 154 P CB 1.019 32.019 31.700 -1.166 0.000 0.920 155 D N -0.062 120.377 120.400 0.065 0.000 2.389 155 D HA -0.154 4.486 4.640 -0.000 0.000 0.250 155 D C -0.077 176.282 176.300 0.098 0.000 1.136 155 D CA 0.266 54.325 54.000 0.098 0.000 0.945 155 D CB -1.154 39.432 40.800 -0.355 0.000 0.890 155 D HN 0.540 nan 8.370 nan 0.000 0.525 156 H N 0.335 119.300 119.070 -0.176 0.000 3.195 156 H HA 0.265 4.821 4.556 -0.000 0.000 0.241 156 H C 0.062 175.295 175.328 -0.159 0.000 1.823 156 H CA -0.843 55.079 56.048 -0.209 0.000 1.466 156 H CB -0.207 29.384 29.762 -0.285 0.000 1.819 156 H HN 0.145 nan 8.280 nan 0.000 0.575 157 V N -0.475 119.460 119.914 0.034 0.000 2.962 157 V HA 0.594 4.714 4.120 -0.000 0.000 0.313 157 V C -0.657 175.443 176.094 0.011 0.000 1.099 157 V CA -1.097 61.215 62.300 0.020 0.000 0.971 157 V CB 2.932 34.739 31.823 -0.027 0.000 1.028 157 V HN 0.382 nan 8.190 nan 0.000 0.430 158 E N 2.777 122.984 120.200 0.012 0.000 2.317 158 E HA 0.522 4.872 4.350 -0.000 0.000 0.270 158 E C -1.360 175.229 176.600 -0.019 0.000 0.899 158 E CA -0.320 56.083 56.400 0.005 0.000 0.814 158 E CB 2.134 31.856 29.700 0.036 0.000 1.296 158 E HN 0.916 nan 8.360 nan 0.000 0.404 159 L N 2.896 124.084 121.223 -0.059 0.000 2.257 159 L HA 0.631 4.971 4.340 -0.000 0.000 0.290 159 L C -0.625 176.146 176.870 -0.165 0.000 1.044 159 L CA 0.056 54.816 54.840 -0.133 0.000 0.810 159 L CB 0.884 42.825 42.059 -0.196 0.000 1.193 159 L HN 0.542 nan 8.230 nan 0.000 0.425 160 S N 2.637 118.251 115.700 -0.144 0.000 2.648 160 S HA 0.694 5.164 4.470 -0.000 0.000 0.305 160 S C -1.020 173.424 174.600 -0.260 0.000 1.094 160 S CA -0.785 57.330 58.200 -0.142 0.000 0.983 160 S CB 0.851 64.087 63.200 0.060 0.000 1.101 160 S HN 0.636 nan 8.310 nan 0.000 0.514 161 W N -0.120 120.971 121.300 -0.348 0.000 2.578 161 W HA 0.636 5.296 4.660 -0.000 0.000 0.346 161 W C -1.299 174.694 176.519 -0.876 0.000 1.075 161 W CA -0.546 56.599 57.345 -0.335 0.000 1.233 161 W CB 1.479 30.793 29.460 -0.245 0.000 1.358 161 W HN 0.726 nan 8.180 nan 0.000 0.574 162 W N 2.696 124.148 121.300 0.253 0.000 2.330 162 W HA 0.479 5.139 4.660 -0.000 0.000 0.286 162 W C -1.174 175.374 176.519 0.049 0.000 1.019 162 W CA -0.575 56.838 57.345 0.114 0.000 1.485 162 W CB 0.451 29.957 29.460 0.077 0.000 1.457 162 W HN -0.176 nan 8.180 nan 0.000 0.359 163 V N 2.943 122.917 119.914 0.099 0.000 2.607 163 V HA 0.099 4.219 4.120 -0.000 0.000 0.289 163 V C 1.209 177.329 176.094 0.043 0.000 1.053 163 V CA -0.392 61.895 62.300 -0.023 0.000 0.996 163 V CB 1.391 33.195 31.823 -0.032 0.000 0.995 163 V HN 0.583 nan 8.190 nan 0.000 0.476 164 N N 2.597 121.274 118.700 -0.038 0.000 2.654 164 N HA -0.267 4.473 4.740 -0.000 0.000 0.248 164 N C 1.090 176.669 175.510 0.116 0.000 1.116 164 N CA 1.752 54.821 53.050 0.032 0.000 0.730 164 N CB -0.867 37.644 38.487 0.041 0.000 1.040 164 N HN 1.398 nan 8.380 nan 0.000 0.548 165 G N -2.188 106.735 108.800 0.204 0.000 2.201 165 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.212 165 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.212 165 G C -0.051 175.067 174.900 0.363 0.000 0.994 165 G CA 0.480 45.719 45.100 0.233 0.000 0.644 165 G HN 0.545 nan 8.290 nan 0.000 0.508 166 K N 0.565 121.173 120.400 0.346 0.000 2.267 166 K HA 0.601 4.921 4.320 -0.000 0.000 0.246 166 K C 0.011 176.567 176.600 -0.073 0.000 0.954 166 K CA -0.786 55.689 56.287 0.314 0.000 0.824 166 K CB 2.220 34.800 32.500 0.132 0.000 1.167 166 K HN 0.263 nan 8.250 nan 0.000 0.431 167 E N 1.290 121.038 120.200 -0.753 0.000 2.404 167 E HA 0.119 4.469 4.350 -0.000 0.000 0.261 167 E C -0.866 175.315 176.600 -0.699 0.000 1.074 167 E CA -0.459 54.957 56.400 -1.639 0.000 0.917 167 E CB 0.678 29.590 29.700 -1.314 0.000 0.965 167 E HN 0.246 nan 8.360 nan 0.000 0.433 168 V N 3.274 122.758 119.914 -0.717 0.000 2.881 168 V HA 0.319 4.439 4.120 -0.000 0.000 0.316 168 V C 0.274 176.003 176.094 -0.608 0.000 1.070 168 V CA -0.594 61.456 62.300 -0.416 0.000 0.976 168 V CB 1.722 33.399 31.823 -0.244 0.000 1.038 168 V HN 0.863 nan 8.190 nan 0.000 0.446 169 H N -0.408 118.585 119.070 -0.128 0.000 3.826 169 H HA 0.093 4.649 4.556 -0.000 0.000 0.256 169 H C 1.000 176.268 175.328 -0.100 0.000 1.087 169 H CA 0.429 56.424 56.048 -0.088 0.000 1.166 169 H CB 0.765 30.479 29.762 -0.080 0.000 1.362 169 H HN 0.632 nan 8.280 nan 0.000 0.803 170 S N 1.037 116.720 115.700 -0.029 0.000 2.516 170 S HA 0.278 4.748 4.470 -0.000 0.000 0.282 170 S C 1.354 175.878 174.600 -0.127 0.000 1.286 170 S CA 0.762 58.913 58.200 -0.082 0.000 1.066 170 S CB 0.286 63.410 63.200 -0.126 0.000 0.884 170 S HN 0.629 nan 8.310 nan 0.000 0.491 171 G N 3.253 111.991 108.800 -0.104 0.000 2.421 171 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.300 171 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.300 171 G C -0.071 174.733 174.900 -0.159 0.000 0.974 171 G CA 0.494 45.520 45.100 -0.122 0.000 1.062 171 G HN 1.067 nan 8.290 nan 0.000 0.514 172 V N 0.395 120.239 119.914 -0.116 0.000 2.604 172 V HA 0.836 4.956 4.120 -0.000 0.000 0.305 172 V C 0.112 176.210 176.094 0.007 0.000 1.043 172 V CA 0.058 62.290 62.300 -0.114 0.000 0.888 172 V CB 2.387 34.153 31.823 -0.095 0.000 0.995 172 V HN 1.031 nan 8.190 nan 0.000 0.429 173 S N 2.228 117.963 115.700 0.059 0.000 2.614 173 S HA 0.673 5.143 4.470 -0.000 0.000 0.275 173 S C -0.745 173.931 174.600 0.125 0.000 1.161 173 S CA -0.818 57.429 58.200 0.078 0.000 0.969 173 S CB 1.782 65.002 63.200 0.034 0.000 1.059 173 S HN 0.633 nan 8.310 nan 0.000 0.482 174 T N 1.566 116.187 114.554 0.112 0.000 2.856 174 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 174 T C -1.037 173.709 174.700 0.077 0.000 1.008 174 T CA -0.945 61.216 62.100 0.102 0.000 0.997 174 T CB 0.882 69.793 68.868 0.071 0.000 0.992 174 T HN 0.605 nan 8.240 nan 0.000 0.454 175 D N 3.751 124.212 120.400 0.101 0.000 2.371 175 D HA 0.128 4.768 4.640 -0.000 0.000 0.256 175 D C -1.510 174.792 176.300 0.003 0.000 1.193 175 D CA -1.428 52.624 54.000 0.087 0.000 0.881 175 D CB 1.409 42.343 40.800 0.222 0.000 1.143 175 D HN 0.220 nan 8.370 nan 0.000 0.473 176 P HA -0.130 nan 4.420 nan 0.000 0.216 176 P C 0.426 177.664 177.300 -0.103 0.000 1.150 176 P CA 1.006 64.078 63.100 -0.047 0.000 0.837 176 P CB 0.381 32.057 31.700 -0.040 0.000 0.786 177 Q N 0.215 119.900 119.800 -0.192 0.000 2.331 177 Q HA 0.497 4.837 4.340 -0.000 0.000 0.257 177 Q C -0.643 175.085 176.000 -0.453 0.000 0.957 177 Q CA -0.831 54.792 55.803 -0.300 0.000 0.923 177 Q CB 0.699 29.237 28.738 -0.334 0.000 1.212 177 Q HN 0.005 nan 8.270 nan 0.000 0.443 178 A N 4.099 126.751 122.820 -0.280 0.000 2.498 178 A HA 0.225 4.545 4.320 -0.000 0.000 0.239 178 A C -1.118 176.288 177.584 -0.297 0.000 1.068 178 A CA 0.065 52.011 52.037 -0.151 0.000 0.766 178 A CB 0.122 19.158 19.000 0.060 0.000 1.003 178 A HN 0.751 nan 8.150 nan 0.000 0.497 179 Y N 0.906 121.206 120.300 0.000 0.000 2.432 179 Y HA 0.348 4.898 4.550 -0.000 0.000 0.322 179 Y C 0.965 176.895 175.900 0.051 0.000 1.246 179 Y CA -0.645 57.458 58.100 0.004 0.000 1.268 179 Y CB 0.821 39.289 38.460 0.013 0.000 1.276 179 Y HN 0.628 nan 8.280 nan 0.000 0.499 180 K N 2.364 122.909 120.400 0.242 0.000 2.436 180 K HA -0.061 4.259 4.320 -0.000 0.000 0.282 180 K C 0.107 176.760 176.600 0.089 0.000 1.044 180 K CA 0.336 56.725 56.287 0.170 0.000 1.028 180 K CB 0.675 33.245 32.500 0.116 0.000 0.919 180 K HN 1.019 nan 8.250 nan 0.000 0.474 181 E N 3.236 123.441 120.200 0.008 0.000 2.067 181 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 181 E C 0.179 176.765 176.600 -0.024 0.000 0.950 181 E CA 0.295 56.687 56.400 -0.013 0.000 0.872 181 E CB 0.126 29.794 29.700 -0.053 0.000 0.877 181 E HN 0.700 nan 8.360 nan 0.000 0.470 190 Y N 1.859 121.735 120.300 -0.708 0.000 2.334 190 Y HA 0.752 5.302 4.550 -0.000 0.000 0.325 190 Y C 1.130 176.428 175.900 -1.003 0.000 1.308 190 Y CA -0.766 56.877 58.100 -0.761 0.000 1.389 190 Y CB 1.009 39.020 38.460 -0.748 0.000 1.328 190 Y HN 1.068 nan 8.280 nan 0.000 0.532 191 C N 1.966 121.182 119.300 -0.140 0.000 2.880 191 C HA 0.855 5.315 4.460 -0.000 0.000 0.320 191 C C -1.594 173.682 174.990 0.477 0.000 1.176 191 C CA -0.958 58.217 59.018 0.262 0.000 1.390 191 C CB 0.215 28.058 27.740 0.171 0.000 1.846 191 C HN 0.832 nan 8.230 nan 0.000 0.478 192 L N 3.999 125.543 121.223 0.535 0.000 2.370 192 L HA 0.943 5.283 4.340 -0.000 0.000 0.266 192 L C -0.031 176.941 176.870 0.171 0.000 1.002 192 L CA 0.486 55.513 54.840 0.312 0.000 0.818 192 L CB 2.435 44.623 42.059 0.216 0.000 1.325 192 L HN 1.234 nan 8.230 nan 0.000 0.418 193 S N 1.417 117.199 115.700 0.136 0.000 2.565 193 S HA 0.896 5.366 4.470 -0.000 0.000 0.269 193 S C -1.005 173.654 174.600 0.098 0.000 1.153 193 S CA -0.315 57.932 58.200 0.078 0.000 0.835 193 S CB 1.565 64.790 63.200 0.041 0.000 1.122 193 S HN 0.930 nan 8.310 nan 0.000 0.462 194 S N 0.405 116.183 115.700 0.131 0.000 2.625 194 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 194 S C -1.786 172.998 174.600 0.306 0.000 1.161 194 S CA -1.033 57.306 58.200 0.231 0.000 0.820 194 S CB 1.394 64.793 63.200 0.332 0.000 1.137 194 S HN 1.119 nan 8.310 nan 0.000 0.470 195 R N 2.491 123.124 120.500 0.222 0.000 2.585 195 R HA 0.478 4.818 4.340 -0.000 0.000 0.278 195 R C -0.737 175.441 176.300 -0.204 0.000 1.663 195 R CA -0.744 55.385 56.100 0.049 0.000 1.592 195 R CB 0.119 30.407 30.300 -0.020 0.000 1.200 195 R HN 0.473 nan 8.270 nan 0.000 0.611 196 L N 1.756 122.616 121.223 -0.605 0.000 2.525 196 L HA 0.086 4.426 4.340 -0.000 0.000 0.278 196 L C -0.208 176.325 176.870 -0.562 0.000 1.218 196 L CA 0.926 55.169 54.840 -0.994 0.000 0.878 196 L CB 0.317 41.124 42.059 -2.087 0.000 1.127 196 L HN 0.668 nan 8.230 nan 0.000 0.492 197 R N 5.333 125.592 120.500 -0.402 0.000 2.625 197 R HA 0.513 4.853 4.340 -0.000 0.000 0.286 197 R C -1.328 174.845 176.300 -0.211 0.000 1.406 197 R CA -0.548 55.378 56.100 -0.290 0.000 1.052 197 R CB 0.946 31.115 30.300 -0.218 0.000 1.203 197 R HN 0.695 nan 8.270 nan 0.000 0.502 198 V N 1.111 120.931 119.914 -0.156 0.000 3.109 198 V HA 0.645 4.765 4.120 -0.000 0.000 0.317 198 V C 0.696 176.801 176.094 0.019 0.000 1.074 198 V CA -0.483 61.794 62.300 -0.037 0.000 1.033 198 V CB 1.659 33.604 31.823 0.204 0.000 1.111 198 V HN 0.789 nan 8.190 nan 0.000 0.458 199 S N 1.925 117.673 115.700 0.080 0.000 2.658 199 S HA 0.422 4.892 4.470 -0.000 0.000 0.249 199 S C 1.237 175.941 174.600 0.174 0.000 1.363 199 S CA 0.151 58.418 58.200 0.111 0.000 0.964 199 S CB 0.188 63.467 63.200 0.131 0.000 0.973 199 S HN 1.739 nan 8.310 nan 0.000 0.588 200 A N 0.668 123.578 122.820 0.150 0.000 1.850 200 A HA 0.091 4.411 4.320 -0.000 0.000 0.212 200 A C 2.355 180.080 177.584 0.236 0.000 1.208 200 A CA 1.365 53.481 52.037 0.133 0.000 0.609 200 A CB -1.942 17.188 19.000 0.216 0.000 0.860 200 A HN 0.892 nan 8.150 nan 0.000 0.448 201 T N -0.190 114.528 114.554 0.274 0.000 2.592 201 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 201 T C 1.663 176.527 174.700 0.274 0.000 1.060 201 T CA 1.931 64.187 62.100 0.261 0.000 1.167 201 T CB -0.660 68.331 68.868 0.204 0.000 0.863 201 T HN 0.337 nan 8.240 nan 0.000 0.431 202 F N 0.899 120.946 119.950 0.161 0.000 2.051 202 F HA -0.051 4.476 4.527 -0.000 0.000 0.296 202 F C 2.465 178.437 175.800 0.287 0.000 1.122 202 F CA 1.346 59.458 58.000 0.187 0.000 1.201 202 F CB -0.573 38.532 39.000 0.174 0.000 0.978 202 F HN 0.301 nan 8.300 nan 0.000 0.472 203 W N 0.928 122.371 121.300 0.238 0.000 2.302 203 W HA -0.295 4.365 4.660 -0.000 0.000 0.320 203 W C 1.425 177.970 176.519 0.045 0.000 1.241 203 W CA 1.929 59.329 57.345 0.092 0.000 1.264 203 W CB -0.888 28.460 29.460 -0.187 0.000 1.154 203 W HN 0.048 nan 8.180 nan 0.000 0.483 204 H N 0.858 119.922 119.070 -0.010 0.000 2.996 204 H HA -0.006 4.550 4.556 -0.000 0.000 0.285 204 H C -0.492 174.742 175.328 -0.156 0.000 1.092 204 H CA 0.769 56.711 56.048 -0.176 0.000 1.221 204 H CB -1.247 28.513 29.762 -0.004 0.000 1.277 204 H HN 0.023 nan 8.280 nan 0.000 0.668 205 N N 0.567 119.214 118.700 -0.089 0.000 2.617 205 N HA 0.137 4.877 4.740 -0.000 0.000 0.263 205 N C -2.176 173.324 175.510 -0.017 0.000 1.074 205 N CA -2.111 50.898 53.050 -0.068 0.000 0.841 205 N CB 1.551 39.973 38.487 -0.108 0.000 1.221 205 N HN -0.100 nan 8.380 nan 0.000 0.529 206 P HA -0.163 nan 4.420 nan 0.000 0.222 206 P C 1.035 178.395 177.300 0.101 0.000 1.139 206 P CA 0.985 64.094 63.100 0.016 0.000 0.790 206 P CB 0.494 32.134 31.700 -0.101 0.000 0.757 207 R N 0.961 121.551 120.500 0.150 0.000 2.055 207 R HA -0.003 4.337 4.340 -0.000 0.000 0.221 207 R C 0.360 176.920 176.300 0.432 0.000 1.154 207 R CA 0.676 56.919 56.100 0.239 0.000 0.975 207 R CB -1.385 28.959 30.300 0.073 0.000 0.869 207 R HN 0.138 nan 8.270 nan 0.000 0.437 208 N N 1.595 120.320 118.700 0.042 0.000 2.434 208 N HA -0.097 4.643 4.740 -0.000 0.000 0.268 208 N C -0.577 174.604 175.510 -0.549 0.000 1.256 208 N CA 0.245 53.129 53.050 -0.278 0.000 0.914 208 N CB -0.064 37.983 38.487 -0.732 0.000 1.088 208 N HN 0.351 nan 8.380 nan 0.000 0.478 209 H N 1.730 120.287 119.070 -0.856 0.000 2.603 209 H HA 0.324 4.880 4.556 -0.000 0.000 0.370 209 H C -0.962 173.676 175.328 -1.149 0.000 1.225 209 H CA -0.313 54.896 56.048 -1.399 0.000 1.410 209 H CB 0.494 29.590 29.762 -1.110 0.000 1.495 209 H HN 0.512 nan 8.280 nan 0.000 0.602 210 F N 2.115 121.414 119.950 -1.085 0.000 2.585 210 F HA 0.397 4.924 4.527 -0.000 0.000 0.319 210 F C 0.084 175.526 175.800 -0.597 0.000 1.165 210 F CA -0.787 56.910 58.000 -0.504 0.000 0.949 210 F CB 1.483 40.429 39.000 -0.089 0.000 1.218 210 F HN 0.300 nan 8.300 nan 0.000 0.453 211 R N 1.743 122.229 120.500 -0.022 0.000 2.750 211 R HA 0.708 5.048 4.340 -0.000 0.000 0.281 211 R C -1.782 174.714 176.300 0.327 0.000 0.972 211 R CA -0.546 55.639 56.100 0.142 0.000 0.912 211 R CB 2.254 32.681 30.300 0.211 0.000 1.187 211 R HN 0.811 nan 8.270 nan 0.000 0.464 212 C N 2.900 122.279 119.300 0.132 0.000 2.364 212 C HA 0.426 4.886 4.460 -0.000 0.000 0.324 212 C C -0.526 174.407 174.990 -0.095 0.000 1.234 212 C CA -0.342 58.576 59.018 -0.166 0.000 1.417 212 C CB 1.348 28.848 27.740 -0.401 0.000 2.101 212 C HN 0.764 nan 8.230 nan 0.000 0.466 213 Q N 3.891 123.648 119.800 -0.072 0.000 2.330 213 Q HA 0.662 5.002 4.340 -0.000 0.000 0.269 213 Q C -1.585 174.366 176.000 -0.081 0.000 1.022 213 Q CA -0.371 55.416 55.803 -0.026 0.000 0.796 213 Q CB 1.827 30.617 28.738 0.087 0.000 1.271 213 Q HN 0.618 nan 8.270 nan 0.000 0.450 214 V N 4.935 124.796 119.914 -0.089 0.000 2.250 214 V HA 0.165 4.285 4.120 -0.000 0.000 0.268 214 V C -0.176 175.890 176.094 -0.047 0.000 1.043 214 V CA -0.556 61.685 62.300 -0.098 0.000 0.814 214 V CB 1.019 32.745 31.823 -0.162 0.000 1.072 214 V HN 0.773 nan 8.190 nan 0.000 0.451 215 Q N 3.447 123.242 119.800 -0.008 0.000 2.255 215 Q HA 0.207 4.547 4.340 -0.000 0.000 0.280 215 Q C -0.906 175.105 176.000 0.018 0.000 1.068 215 Q CA 0.046 55.849 55.803 0.001 0.000 0.911 215 Q CB 0.556 29.328 28.738 0.057 0.000 1.157 215 Q HN 0.638 nan 8.270 nan 0.000 0.380 216 F N 3.930 123.750 119.950 -0.217 0.000 2.483 216 F HA 0.457 4.984 4.527 -0.000 0.000 0.329 216 F C -1.306 174.265 175.800 -0.381 0.000 1.064 216 F CA -0.668 57.209 58.000 -0.204 0.000 0.986 216 F CB 1.390 40.273 39.000 -0.195 0.000 1.218 216 F HN 0.647 nan 8.300 nan 0.000 0.484 217 H N 2.634 121.002 119.070 -1.170 0.000 3.013 217 H HA 0.516 5.072 4.556 -0.000 0.000 0.326 217 H C 0.115 174.828 175.328 -1.025 0.000 0.973 217 H CA -0.172 55.430 56.048 -0.744 0.000 1.369 217 H CB 1.465 31.055 29.762 -0.285 0.000 1.598 217 H HN 0.819 nan 8.280 nan 0.000 0.518 218 G N 2.272 110.778 108.800 -0.490 0.000 2.710 218 G HA2 0.308 4.268 3.960 -0.000 0.000 0.198 218 G HA3 0.308 4.268 3.960 -0.000 0.000 0.198 218 G C -0.608 174.310 174.900 0.031 0.000 1.797 218 G CA -0.616 44.349 45.100 -0.224 0.000 0.759 218 G HN 0.384 nan 8.290 nan 0.000 0.808 219 L N 1.518 122.813 121.223 0.120 0.000 2.360 219 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 219 L C 0.337 177.235 176.870 0.047 0.000 1.057 219 L CA -0.822 54.054 54.840 0.062 0.000 0.803 219 L CB 1.845 43.908 42.059 0.006 0.000 1.207 219 L HN 0.459 nan 8.230 nan 0.000 0.445 220 S N -1.012 114.713 115.700 0.041 0.000 2.739 220 S HA 0.373 4.843 4.470 -0.000 0.000 0.306 220 S C 0.681 175.303 174.600 0.037 0.000 1.115 220 S CA -0.860 57.363 58.200 0.039 0.000 0.985 220 S CB 1.557 64.781 63.200 0.040 0.000 1.133 220 S HN 0.731 nan 8.310 nan 0.000 0.541 221 E N 1.336 121.558 120.200 0.036 0.000 2.240 221 E HA -0.324 4.026 4.350 -0.000 0.000 0.236 221 E C 1.100 177.729 176.600 0.047 0.000 1.085 221 E CA 2.251 58.674 56.400 0.039 0.000 0.979 221 E CB -0.481 29.240 29.700 0.034 0.000 0.845 221 E HN 0.828 nan 8.360 nan 0.000 0.483 222 E N 0.944 121.170 120.200 0.043 0.000 2.476 222 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 222 E C -0.080 176.554 176.600 0.057 0.000 1.064 222 E CA -0.304 56.125 56.400 0.047 0.000 0.866 222 E CB 0.210 29.932 29.700 0.037 0.000 0.952 222 E HN 0.227 nan 8.360 nan 0.000 0.492 223 D N 1.338 121.775 120.400 0.062 0.000 2.368 223 D HA -0.007 4.633 4.640 -0.000 0.000 0.240 223 D C 0.255 176.623 176.300 0.113 0.000 1.169 223 D CA 0.212 54.257 54.000 0.074 0.000 0.906 223 D CB 0.814 41.652 40.800 0.063 0.000 1.187 223 D HN -0.178 nan 8.370 nan 0.000 0.435 224 K N 1.698 122.170 120.400 0.120 0.000 2.278 224 K HA 0.025 4.345 4.320 -0.000 0.000 0.289 224 K C -0.973 175.793 176.600 0.278 0.000 1.080 224 K CA -0.194 56.184 56.287 0.152 0.000 0.934 224 K CB -0.255 32.307 32.500 0.103 0.000 1.093 224 K HN 0.420 nan 8.250 nan 0.000 0.459 225 W N 8.857 130.161 121.300 0.006 0.000 2.227 225 W HA 0.264 4.924 4.660 -0.000 0.000 0.308 225 W C -1.863 174.648 176.519 -0.014 0.000 0.882 225 W CA -2.410 54.932 57.345 -0.004 0.000 1.707 225 W CB 1.310 30.773 29.460 0.005 0.000 1.782 225 W HN 0.500 nan 8.180 nan 0.000 0.385 226 P HA 0.053 nan 4.420 nan 0.000 0.249 226 P C -0.554 176.497 177.300 -0.415 0.000 1.686 226 P CA 0.753 63.739 63.100 -0.189 0.000 0.873 226 P CB 0.281 31.929 31.700 -0.087 0.000 1.828 227 E N -0.787 118.960 120.200 -0.755 0.000 2.393 227 E HA 0.591 4.941 4.350 -0.000 0.000 0.273 227 E C 0.901 177.139 176.600 -0.604 0.000 0.918 227 E CA -0.736 55.185 56.400 -0.798 0.000 0.773 227 E CB 0.894 29.824 29.700 -1.283 0.000 1.275 227 E HN -0.054 nan 8.360 nan 0.000 0.451 228 G N 0.360 108.937 108.800 -0.373 0.000 3.141 228 G HA2 0.089 4.049 3.960 -0.000 0.000 0.218 228 G HA3 0.089 4.049 3.960 -0.000 0.000 0.218 228 G C -0.005 174.796 174.900 -0.164 0.000 1.170 228 G CA 0.373 45.341 45.100 -0.220 0.000 0.769 228 G HN 0.332 nan 8.290 nan 0.000 0.546 229 S N 0.553 116.120 115.700 -0.222 0.000 2.617 229 S HA 0.639 5.109 4.470 -0.000 0.000 0.283 229 S C -2.756 171.944 174.600 0.167 0.000 1.189 229 S CA -1.632 56.543 58.200 -0.043 0.000 1.036 229 S CB 1.998 65.181 63.200 -0.029 0.000 1.014 229 S HN -0.073 nan 8.310 nan 0.000 0.522 230 P HA -0.045 nan 4.420 nan 0.000 0.262 230 P C -0.534 177.055 177.300 0.482 0.000 1.151 230 P CA 0.409 63.663 63.100 0.256 0.000 0.757 230 P CB 0.156 31.934 31.700 0.130 0.000 0.754 231 K N 5.342 125.965 120.400 0.372 0.000 2.416 231 K HA 0.127 4.447 4.320 -0.000 0.000 0.283 231 K C -1.946 174.506 176.600 -0.248 0.000 1.037 231 K CA -1.371 54.910 56.287 -0.010 0.000 0.995 231 K CB 0.124 32.664 32.500 0.066 0.000 0.938 231 K HN 0.292 nan 8.250 nan 0.000 0.475 232 P HA 0.066 nan 4.420 nan 0.000 0.219 232 P C -0.720 176.590 177.300 0.016 0.000 1.847 232 P CA -0.451 62.492 63.100 -0.261 0.000 1.059 232 P CB 0.171 31.639 31.700 -0.387 0.000 1.900 233 V N -1.331 118.595 119.914 0.019 0.000 3.302 233 V HA 0.545 4.665 4.120 -0.000 0.000 0.316 233 V C 0.450 176.675 176.094 0.218 0.000 1.111 233 V CA -0.764 61.601 62.300 0.108 0.000 1.029 233 V CB 0.165 32.002 31.823 0.024 0.000 1.170 233 V HN 0.059 nan 8.190 nan 0.000 0.452 234 T N 3.478 118.100 114.554 0.113 0.000 2.736 234 T HA 0.230 4.580 4.350 -0.000 0.000 0.275 234 T C 0.126 174.829 174.700 0.005 0.000 0.962 234 T CA 0.368 62.466 62.100 -0.003 0.000 1.214 234 T CB -0.894 67.878 68.868 -0.161 0.000 0.904 234 T HN 0.887 nan 8.240 nan 0.000 0.529 235 Q N 2.993 122.840 119.800 0.078 0.000 3.017 235 Q HA 0.543 4.883 4.340 -0.000 0.000 0.299 235 Q C -0.720 175.264 176.000 -0.028 0.000 1.046 235 Q CA -1.251 54.548 55.803 -0.007 0.000 0.821 235 Q CB 1.464 30.177 28.738 -0.043 0.000 1.481 235 Q HN 0.256 nan 8.270 nan 0.000 0.494 236 N N 0.673 119.344 118.700 -0.048 0.000 2.716 236 N HA 0.300 5.040 4.740 -0.000 0.000 0.245 236 N C -1.166 174.308 175.510 -0.060 0.000 1.495 236 N CA -0.068 52.950 53.050 -0.053 0.000 0.759 236 N CB 0.738 39.188 38.487 -0.061 0.000 1.261 236 N HN 0.582 nan 8.380 nan 0.000 0.515 237 I N 0.861 121.390 120.570 -0.069 0.000 2.634 237 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 237 I C 0.431 176.513 176.117 -0.057 0.000 1.124 237 I CA 0.285 61.546 61.300 -0.064 0.000 1.417 237 I CB 0.611 38.560 38.000 -0.085 0.000 1.396 237 I HN 0.133 nan 8.210 nan 0.000 0.571 238 S N 3.082 118.762 115.700 -0.033 0.000 2.625 238 S HA 0.836 5.306 4.470 -0.000 0.000 0.271 238 S C -0.683 173.926 174.600 0.015 0.000 1.161 238 S CA -0.907 57.278 58.200 -0.024 0.000 0.820 238 S CB 1.860 65.045 63.200 -0.024 0.000 1.137 238 S HN 0.858 nan 8.310 nan 0.000 0.470 239 A N 0.463 123.299 122.820 0.027 0.000 2.350 239 A HA 0.913 5.233 4.320 -0.000 0.000 0.318 239 A C -0.699 176.954 177.584 0.115 0.000 1.132 239 A CA -0.619 51.463 52.037 0.076 0.000 0.811 239 A CB 1.512 20.563 19.000 0.086 0.000 1.313 239 A HN 0.861 nan 8.150 nan 0.000 0.454 240 E N -0.515 119.780 120.200 0.158 0.000 2.383 240 E HA 0.678 5.028 4.350 -0.000 0.000 0.275 240 E C -1.019 175.722 176.600 0.236 0.000 0.918 240 E CA -0.610 55.903 56.400 0.188 0.000 0.764 240 E CB 2.130 31.997 29.700 0.278 0.000 1.252 240 E HN 1.170 nan 8.360 nan 0.000 0.449 241 A N 2.817 125.776 122.820 0.231 0.000 2.552 241 A HA 0.781 5.101 4.320 -0.000 0.000 0.288 241 A C -1.918 175.933 177.584 0.445 0.000 1.193 241 A CA -0.717 51.529 52.037 0.349 0.000 0.713 241 A CB 1.460 20.648 19.000 0.313 0.000 1.305 241 A HN 0.588 nan 8.150 nan 0.000 0.424 242 W N -0.647 120.891 121.300 0.396 0.000 3.075 242 W HA 0.534 5.194 4.660 -0.000 0.000 0.334 242 W C 0.177 176.695 176.519 -0.001 0.000 1.243 242 W CA -0.165 57.402 57.345 0.369 0.000 1.170 242 W CB 1.587 31.160 29.460 0.189 0.000 1.452 242 W HN 1.189 nan 8.180 nan 0.000 0.572 243 G N 3.215 112.216 108.800 0.335 0.000 2.335 243 G HA2 0.319 4.279 3.960 -0.000 0.000 0.268 243 G HA3 0.319 4.279 3.960 -0.000 0.000 0.268 243 G C -0.113 174.450 174.900 -0.562 0.000 1.228 243 G CA -0.275 44.588 45.100 -0.395 0.000 0.968 243 G HN 0.254 nan 8.290 nan 0.000 0.459 244 R N 1.723 121.532 120.500 -1.152 0.000 2.500 244 R HA 0.521 4.861 4.340 -0.000 0.000 0.277 244 R C 0.840 177.007 176.300 -0.221 0.000 1.026 244 R CA -0.411 55.406 56.100 -0.473 0.000 1.058 244 R CB 1.287 31.458 30.300 -0.215 0.000 1.078 244 R HN 0.623 nan 8.270 nan 0.000 0.509 245 A N 0.942 123.720 122.820 -0.070 0.000 2.307 245 A HA -0.029 4.291 4.320 -0.000 0.000 0.271 245 A C -0.051 177.497 177.584 -0.059 0.000 1.188 245 A CA 0.204 52.214 52.037 -0.045 0.000 0.810 245 A CB 0.140 19.104 19.000 -0.060 0.000 1.123 245 A HN 0.698 nan 8.150 nan 0.000 0.509 246 D N -1.397 118.833 120.400 -0.284 0.000 2.412 246 D HA 0.521 5.161 4.640 -0.000 0.000 0.276 246 D C -0.944 175.243 176.300 -0.189 0.000 1.196 246 D CA -0.026 53.696 54.000 -0.463 0.000 0.905 246 D CB 0.123 40.327 40.800 -0.994 0.000 1.081 246 D HN 0.596 nan 8.370 nan 0.000 0.502 247 C N 0.000 119.254 119.300 -0.077 0.000 2.653 247 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 247 C CA 0.000 58.995 59.018 -0.038 0.000 1.963 247 C CB 0.000 27.712 27.740 -0.048 0.000 2.134 247 C HN 0.000 nan 8.230 nan 0.000 0.568