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 2f9o_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.119 176.117 0.003 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 17 V N 4.057 123.972 119.914 0.003 0.000 2.394 17 V HA 0.701 4.821 4.120 -0.000 0.000 0.282 17 V C 1.128 177.228 176.094 0.010 0.000 1.031 17 V CA 0.401 62.706 62.300 0.009 0.000 0.881 17 V CB 1.195 33.021 31.823 0.006 0.000 0.982 17 V HN 1.149 nan 8.190 nan 0.000 0.451 18 G N 3.451 112.260 108.800 0.016 0.000 2.147 18 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.244 18 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.244 18 G C 0.407 175.323 174.900 0.026 0.000 1.005 18 G CA 0.228 45.339 45.100 0.018 0.000 0.713 18 G HN 1.313 nan 8.290 nan 0.000 0.515 19 G N -1.067 107.751 108.800 0.030 0.000 2.990 19 G HA2 0.845 4.805 3.960 -0.000 0.000 0.208 19 G HA3 0.845 4.805 3.960 -0.000 0.000 0.208 19 G C -0.185 174.747 174.900 0.053 0.000 1.334 19 G CA 0.228 45.358 45.100 0.049 0.000 1.024 19 G HN 1.155 nan 8.290 nan 0.000 0.574 20 Q N -1.189 118.651 119.800 0.067 0.000 2.495 20 Q HA 0.503 4.843 4.340 -0.000 0.000 0.287 20 Q C -1.039 174.984 176.000 0.039 0.000 1.078 20 Q CA -0.811 55.025 55.803 0.056 0.000 0.793 20 Q CB 2.078 30.860 28.738 0.074 0.000 1.459 20 Q HN 0.502 nan 8.270 nan 0.000 0.422 21 E N 0.445 120.658 120.200 0.022 0.000 2.414 21 E HA 0.310 4.660 4.350 -0.000 0.000 0.263 21 E C -0.818 175.782 176.600 -0.000 0.000 1.000 21 E CA -0.004 56.392 56.400 -0.006 0.000 0.914 21 E CB 0.767 30.465 29.700 -0.004 0.000 0.948 21 E HN 0.584 nan 8.360 nan 0.000 0.444 22 A N 5.568 128.379 122.820 -0.015 0.000 2.388 22 A HA 0.374 4.693 4.320 -0.000 0.000 0.257 22 A C -2.299 175.237 177.584 -0.080 0.000 1.095 22 A CA -1.366 50.684 52.037 0.022 0.000 0.791 22 A CB 0.321 19.410 19.000 0.149 0.000 1.029 22 A HN 0.512 nan 8.150 nan 0.000 0.489 23 P HA 0.123 nan 4.420 nan 0.000 0.271 23 P C 0.712 177.890 177.300 -0.203 0.000 1.218 23 P CA -0.416 62.586 63.100 -0.163 0.000 0.780 23 P CB 0.536 32.116 31.700 -0.200 0.000 0.901 24 R N 1.435 121.846 120.500 -0.149 0.000 2.119 24 R HA -0.140 4.200 4.340 -0.000 0.000 0.246 24 R C 1.706 177.887 176.300 -0.197 0.000 1.146 24 R CA 2.234 58.249 56.100 -0.140 0.000 0.962 24 R CB -1.639 28.610 30.300 -0.085 0.000 0.863 24 R HN 0.610 nan 8.270 nan 0.000 0.442 25 S N 0.353 115.919 115.700 -0.223 0.000 2.603 25 S HA 0.071 4.541 4.470 -0.000 0.000 0.220 25 S C 0.510 174.846 174.600 -0.439 0.000 0.967 25 S CA 0.022 58.066 58.200 -0.260 0.000 0.920 25 S CB 0.158 63.242 63.200 -0.194 0.000 0.773 25 S HN -0.019 nan 8.310 nan 0.000 0.529 26 K N 1.085 121.114 120.400 -0.619 0.000 2.110 26 K HA 0.239 4.559 4.320 -0.000 0.000 0.263 26 K C -0.615 175.319 176.600 -1.109 0.000 0.975 26 K CA -0.666 54.923 56.287 -1.163 0.000 0.895 26 K CB 0.564 32.042 32.500 -1.703 0.000 1.060 26 K HN 0.564 nan 8.250 nan 0.000 0.448 27 W N 1.361 122.056 121.300 -1.008 0.000 5.820 27 W HA -0.119 4.541 4.660 -0.000 0.000 0.415 27 W C -1.543 174.168 176.519 -1.347 0.000 1.627 27 W CA -0.563 55.874 57.345 -1.512 0.000 0.991 27 W CB -1.740 27.191 29.460 -0.882 0.000 2.842 27 W HN 0.521 nan 8.180 nan 0.000 1.416 28 P HA -0.160 nan 4.420 nan 0.000 0.230 28 P C 1.124 178.150 177.300 -0.457 0.000 1.158 28 P CA 2.088 64.763 63.100 -0.708 0.000 0.769 28 P CB -0.178 31.036 31.700 -0.810 0.000 0.807 29 W N -0.500 120.717 121.300 -0.138 0.000 3.197 29 W HA 0.384 5.044 4.660 -0.000 0.000 0.274 29 W C 0.677 177.195 176.519 -0.002 0.000 1.297 29 W CA -0.615 56.700 57.345 -0.050 0.000 1.662 29 W CB -1.508 27.942 29.460 -0.016 0.000 1.106 29 W HN -0.153 nan 8.180 nan 0.000 0.663 30 Q N 2.917 122.704 119.800 -0.021 0.000 2.337 30 Q HA 0.321 4.660 4.340 -0.000 0.000 0.270 30 Q C -0.177 175.921 176.000 0.163 0.000 1.002 30 Q CA 0.096 55.949 55.803 0.083 0.000 0.888 30 Q CB 1.072 29.741 28.738 -0.114 0.000 1.222 30 Q HN 0.259 nan 8.270 nan 0.000 0.400 31 V N 0.291 120.335 119.914 0.217 0.000 3.040 31 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 31 V C -0.797 175.472 176.094 0.291 0.000 1.115 31 V CA -0.730 61.700 62.300 0.217 0.000 0.998 31 V CB 2.023 33.914 31.823 0.115 0.000 1.042 31 V HN 0.722 nan 8.190 nan 0.000 0.433 32 S N 2.456 118.250 115.700 0.156 0.000 2.482 32 S HA 0.761 5.231 4.470 -0.000 0.000 0.303 32 S C -0.774 173.783 174.600 -0.072 0.000 1.091 32 S CA -0.738 57.512 58.200 0.082 0.000 1.057 32 S CB 0.858 63.905 63.200 -0.256 0.000 1.031 32 S HN 0.796 nan 8.310 nan 0.000 0.485 33 L N 5.172 126.244 121.223 -0.251 0.000 2.295 33 L HA 0.648 4.988 4.340 -0.000 0.000 0.285 33 L C 0.178 176.878 176.870 -0.283 0.000 1.035 33 L CA -0.944 53.677 54.840 -0.365 0.000 0.806 33 L CB 1.090 42.708 42.059 -0.735 0.000 1.214 33 L HN 0.534 nan 8.230 nan 0.000 0.426 34 R N 2.318 122.877 120.500 0.099 0.000 2.637 34 R HA 0.627 4.967 4.340 -0.000 0.000 0.291 34 R C -0.954 175.695 176.300 0.583 0.000 0.963 34 R CA -0.791 55.524 56.100 0.358 0.000 0.901 34 R CB 2.704 33.197 30.300 0.322 0.000 1.160 34 R HN 0.370 nan 8.270 nan 0.000 0.457 35 V N 2.238 122.420 119.914 0.447 0.000 2.628 35 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 35 V C -0.023 176.057 176.094 -0.025 0.000 1.045 35 V CA -1.105 61.285 62.300 0.150 0.000 0.905 35 V CB 1.849 33.495 31.823 -0.296 0.000 0.997 35 V HN 0.706 nan 8.190 nan 0.000 0.436 36 R N 5.450 125.823 120.500 -0.213 0.000 2.458 36 R HA 0.193 4.533 4.340 -0.000 0.000 0.303 36 R C -0.184 175.805 176.300 -0.518 0.000 1.013 36 R CA -0.047 55.583 56.100 -0.783 0.000 1.026 36 R CB -0.016 29.854 30.300 -0.717 0.000 0.948 36 R HN 0.847 nan 8.270 nan 0.000 0.417 37 Y N 2.315 122.452 120.300 -0.271 0.000 3.037 37 Y HA -0.243 4.307 4.550 -0.001 0.000 0.353 37 Y C -0.572 175.150 175.900 -0.297 0.000 1.263 37 Y CA -0.508 57.429 58.100 -0.271 0.000 1.427 37 Y CB -0.143 38.179 38.460 -0.229 0.000 1.282 37 Y HN 0.528 nan 8.280 nan 0.000 0.666 38 W N 2.875 124.162 121.300 -0.022 0.000 2.290 38 W HA 0.312 4.972 4.660 -0.000 0.000 0.408 38 W C 0.260 176.750 176.519 -0.048 0.000 0.966 38 W CA -0.550 56.766 57.345 -0.048 0.000 1.579 38 W CB 0.155 29.651 29.460 0.060 0.000 1.662 38 W HN 0.444 nan 8.180 nan 0.000 0.341 39 M N 3.345 122.805 119.600 -0.234 0.000 2.200 39 M HA 0.128 4.608 4.480 -0.000 0.000 0.355 39 M C 0.377 176.806 176.300 0.216 0.000 1.283 39 M CA -0.423 54.744 55.300 -0.220 0.000 1.124 39 M CB 0.450 32.652 32.600 -0.664 0.000 1.625 39 M HN 0.394 nan 8.290 nan 0.000 0.463 40 H N 4.780 123.994 119.070 0.239 0.000 2.848 40 H HA 0.174 4.730 4.556 -0.000 0.000 0.341 40 H C -0.366 175.069 175.328 0.178 0.000 1.060 40 H CA 0.813 56.911 56.048 0.084 0.000 1.444 40 H CB 0.422 30.103 29.762 -0.135 0.000 1.446 40 H HN 0.642 nan 8.280 nan 0.000 0.583 41 F N 0.503 120.094 119.950 -0.599 0.000 2.964 41 F HA 0.422 4.948 4.527 -0.000 0.000 0.371 41 F C -0.723 174.816 175.800 -0.434 0.000 1.026 41 F CA -0.729 57.050 58.000 -0.369 0.000 1.106 41 F CB -0.018 38.875 39.000 -0.178 0.000 1.135 41 F HN 0.504 nan 8.300 nan 0.000 0.557 42 c N 0.601 118.426 118.600 -1.291 0.000 3.312 42 c HA 0.772 5.342 4.570 -0.000 0.000 0.332 42 c C 0.579 174.377 174.090 -0.486 0.000 1.340 42 c CA -0.471 55.400 56.329 -0.764 0.000 1.265 42 c CB 1.179 43.216 42.510 -0.789 0.000 1.563 42 c HN 0.729 nan 8.230 nan 0.000 0.471 43 G N -0.054 108.667 108.800 -0.132 0.000 2.552 43 G HA2 0.838 4.797 3.960 -0.000 0.000 0.318 43 G HA3 0.838 4.797 3.960 -0.000 0.000 0.318 43 G C -0.268 174.610 174.900 -0.038 0.000 1.240 43 G CA 0.199 45.331 45.100 0.055 0.000 1.002 43 G HN 1.457 nan 8.290 nan 0.000 0.493 44 G N -1.591 107.234 108.800 0.041 0.000 2.495 44 G HA2 0.653 4.613 3.960 -0.000 0.000 0.294 44 G HA3 0.653 4.613 3.960 -0.000 0.000 0.294 44 G C -0.980 173.984 174.900 0.106 0.000 1.397 44 G CA 0.341 45.464 45.100 0.038 0.000 0.790 44 G HN 1.557 nan 8.290 nan 0.000 0.486 45 S N -1.166 114.606 115.700 0.120 0.000 2.540 45 S HA 0.646 5.115 4.470 -0.000 0.000 0.275 45 S C -1.249 173.461 174.600 0.183 0.000 1.123 45 S CA -0.696 57.614 58.200 0.184 0.000 0.907 45 S CB 1.981 65.259 63.200 0.130 0.000 1.081 45 S HN 1.156 nan 8.310 nan 0.000 0.476 46 L N 3.349 124.713 121.223 0.236 0.000 2.325 46 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 46 L C 0.580 177.590 176.870 0.232 0.000 1.089 46 L CA -0.273 54.703 54.840 0.228 0.000 0.836 46 L CB 0.118 42.310 42.059 0.221 0.000 1.184 46 L HN 0.838 nan 8.230 nan 0.000 0.444 47 I N 0.923 121.635 120.570 0.237 0.000 4.018 47 I HA 0.391 4.561 4.170 -0.000 0.000 0.337 47 I C 0.033 176.328 176.117 0.296 0.000 1.327 47 I CA -0.330 61.096 61.300 0.211 0.000 1.100 47 I CB -0.101 37.997 38.000 0.164 0.000 1.025 47 I HN 0.665 nan 8.210 nan 0.000 0.396 48 H N -0.164 119.040 119.070 0.223 0.000 3.068 48 H HA 0.324 4.880 4.556 -0.000 0.000 0.342 48 H C -2.625 172.839 175.328 0.226 0.000 1.284 48 H CA -1.050 55.140 56.048 0.237 0.000 1.181 48 H CB 1.983 31.932 29.762 0.312 0.000 1.898 48 H HN -0.350 nan 8.280 nan 0.000 0.540 49 P HA -0.158 nan 4.420 nan 0.000 0.220 49 P C 0.516 177.929 177.300 0.187 0.000 1.144 49 P CA 1.418 64.551 63.100 0.055 0.000 0.800 49 P CB 0.265 31.921 31.700 -0.074 0.000 0.772 50 Q N -3.164 116.902 119.800 0.444 0.000 2.139 50 Q HA 0.125 4.465 4.340 -0.000 0.000 0.219 50 Q C -0.977 174.931 176.000 -0.155 0.000 0.805 50 Q CA -0.213 55.656 55.803 0.110 0.000 1.024 50 Q CB 0.426 29.170 28.738 0.010 0.000 1.163 50 Q HN 0.157 nan 8.270 nan 0.000 0.485 51 W N -0.136 121.269 121.300 0.176 0.000 2.839 51 W HA 0.498 5.158 4.660 -0.000 0.000 0.334 51 W C -0.960 175.617 176.519 0.096 0.000 1.064 51 W CA -0.644 56.755 57.345 0.090 0.000 1.236 51 W CB 1.478 30.962 29.460 0.041 0.000 1.405 51 W HN -0.319 nan 8.180 nan 0.000 0.478 52 V N 4.842 124.929 119.914 0.287 0.000 2.435 52 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 52 V C -0.580 175.635 176.094 0.201 0.000 1.030 52 V CA -0.987 61.432 62.300 0.198 0.000 0.881 52 V CB 1.368 33.255 31.823 0.105 0.000 0.983 52 V HN 0.374 nan 8.190 nan 0.000 0.445 53 L N 5.221 126.541 121.223 0.161 0.000 2.289 53 L HA 0.807 5.147 4.340 -0.000 0.000 0.285 53 L C 0.022 176.934 176.870 0.070 0.000 1.049 53 L CA 1.138 56.056 54.840 0.131 0.000 0.804 53 L CB 1.614 43.742 42.059 0.116 0.000 1.195 53 L HN 0.845 nan 8.230 nan 0.000 0.428 54 T N 3.001 117.575 114.554 0.032 0.000 2.618 54 T HA 0.822 5.172 4.350 -0.000 0.000 0.293 54 T C -1.357 173.281 174.700 -0.104 0.000 1.093 54 T CA -0.052 62.022 62.100 -0.044 0.000 1.061 54 T CB 1.061 69.883 68.868 -0.077 0.000 1.498 54 T HN 0.872 nan 8.240 nan 0.000 0.494 55 A N 0.445 123.143 122.820 -0.204 0.000 2.306 55 A HA 0.752 5.071 4.320 -0.000 0.000 0.314 55 A C 1.437 178.771 177.584 -0.418 0.000 1.164 55 A CA 0.219 52.073 52.037 -0.306 0.000 0.822 55 A CB 0.488 19.266 19.000 -0.370 0.000 1.130 55 A HN 1.187 nan 8.150 nan 0.000 0.496 56 A N 1.174 123.653 122.820 -0.567 0.000 1.940 56 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 56 A C 1.816 178.993 177.584 -0.679 0.000 1.176 56 A CA 1.892 53.489 52.037 -0.734 0.000 0.631 56 A CB -1.085 17.117 19.000 -1.331 0.000 0.814 56 A HN 1.121 nan 8.150 nan 0.000 0.446 57 H N -1.669 117.008 119.070 -0.654 0.000 2.518 57 H HA -0.092 4.464 4.556 -0.000 0.000 0.289 57 H C 1.752 177.081 175.328 0.000 0.000 1.051 57 H CA 1.420 57.398 56.048 -0.116 0.000 1.280 57 H CB -0.693 29.135 29.762 0.111 0.000 1.380 57 H HN 0.428 nan 8.280 nan 0.000 0.566 58 c N 1.472 119.808 118.600 -0.439 0.000 2.468 58 c HA 0.133 4.703 4.570 -0.000 0.000 0.277 58 c C 1.414 175.580 174.090 0.126 0.000 1.400 58 c CA 0.360 56.620 56.329 -0.114 0.000 1.770 58 c CB -0.558 41.835 42.510 -0.194 0.000 1.905 58 c HN 0.539 nan 8.230 nan 0.000 0.519 59 V N -1.864 118.059 119.914 0.015 0.000 3.001 59 V HA 0.516 4.636 4.120 -0.000 0.000 0.314 59 V C -0.652 175.474 176.094 0.053 0.000 1.099 59 V CA -0.968 61.364 62.300 0.054 0.000 0.989 59 V CB 1.062 32.914 31.823 0.049 0.000 1.040 59 V HN 0.087 nan 8.190 nan 0.000 0.434 60 D N 1.434 121.839 120.400 0.010 0.000 2.982 60 D HA -0.107 4.533 4.640 -0.000 0.000 0.222 60 D C 1.130 177.447 176.300 0.029 0.000 1.124 60 D CA 0.730 54.740 54.000 0.017 0.000 0.810 60 D CB 0.466 41.273 40.800 0.011 0.000 1.152 60 D HN 0.638 nan 8.370 nan 0.000 0.538 61 L N 3.636 124.877 121.223 0.031 0.000 2.187 61 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 61 L C 2.412 179.318 176.870 0.059 0.000 1.100 61 L CA 1.204 56.066 54.840 0.037 0.000 0.765 61 L CB -0.606 41.464 42.059 0.018 0.000 0.904 61 L HN 0.555 nan 8.230 nan 0.000 0.437 62 A N 0.214 123.071 122.820 0.062 0.000 2.024 62 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 62 A C 2.179 179.876 177.584 0.187 0.000 1.164 62 A CA 2.037 54.134 52.037 0.099 0.000 0.643 62 A CB -0.749 18.294 19.000 0.072 0.000 0.806 62 A HN 0.528 nan 8.150 nan 0.000 0.451 63 T N -3.026 111.615 114.554 0.145 0.000 3.219 63 T HA 0.472 4.822 4.350 -0.000 0.000 0.249 63 T C 0.003 174.895 174.700 0.320 0.000 1.099 63 T CA 0.029 62.239 62.100 0.183 0.000 0.988 63 T CB -0.420 68.463 68.868 0.026 0.000 0.999 63 T HN 0.238 nan 8.240 nan 0.000 0.550 64 L N 0.740 122.130 121.223 0.279 0.000 2.401 64 L HA 0.775 5.115 4.340 -0.000 0.000 0.266 64 L C -1.214 175.665 176.870 0.014 0.000 0.991 64 L CA -0.765 54.210 54.840 0.225 0.000 0.818 64 L CB 1.943 44.094 42.059 0.154 0.000 1.321 64 L HN -0.084 nan 8.230 nan 0.000 0.413 65 R N 2.932 123.392 120.500 -0.067 0.000 2.740 65 R HA 0.706 5.045 4.340 -0.000 0.000 0.273 65 R C -1.696 174.517 176.300 -0.145 0.000 0.998 65 R CA -0.813 55.117 56.100 -0.282 0.000 0.900 65 R CB 2.205 32.061 30.300 -0.741 0.000 1.223 65 R HN 0.468 nan 8.270 nan 0.000 0.466 66 V N 1.955 121.778 119.914 -0.151 0.000 2.513 66 V HA 0.330 4.449 4.120 -0.000 0.000 0.299 66 V C -0.439 175.591 176.094 -0.108 0.000 1.035 66 V CA -0.658 61.582 62.300 -0.099 0.000 0.889 66 V CB 1.892 33.672 31.823 -0.071 0.000 0.988 66 V HN 0.595 nan 8.190 nan 0.000 0.440 67 Q N 3.833 123.583 119.800 -0.082 0.000 2.330 67 Q HA 0.603 4.943 4.340 -0.000 0.000 0.269 67 Q C -1.171 174.815 176.000 -0.025 0.000 1.022 67 Q CA -0.296 55.459 55.803 -0.081 0.000 0.796 67 Q CB 1.591 30.253 28.738 -0.126 0.000 1.271 67 Q HN 0.666 nan 8.270 nan 0.000 0.450 68 L N 1.792 123.011 121.223 -0.006 0.000 2.479 68 L HA 0.471 4.811 4.340 -0.000 0.000 0.248 68 L C 0.428 177.339 176.870 0.069 0.000 1.205 68 L CA -1.104 53.758 54.840 0.037 0.000 0.817 68 L CB 0.222 42.295 42.059 0.024 0.000 1.162 68 L HN 0.667 nan 8.230 nan 0.000 0.486 69 R N 1.873 122.420 120.500 0.079 0.000 2.584 69 R HA -0.097 4.243 4.340 -0.000 0.000 0.315 69 R C -0.750 175.612 176.300 0.104 0.000 0.863 69 R CA 0.718 56.877 56.100 0.097 0.000 1.139 69 R CB -0.467 29.820 30.300 -0.022 0.000 0.880 69 R HN 0.654 nan 8.270 nan 0.000 0.413 70 E N 2.247 122.570 120.200 0.205 0.000 2.356 70 E HA 0.159 4.509 4.350 -0.000 0.000 0.275 70 E C -0.523 176.216 176.600 0.233 0.000 0.904 70 E CA -1.047 55.448 56.400 0.159 0.000 0.757 70 E CB 1.404 31.157 29.700 0.088 0.000 1.232 70 E HN 0.400 nan 8.360 nan 0.000 0.442 71 Q N 0.857 120.728 119.800 0.119 0.000 2.123 71 Q HA 0.008 4.348 4.340 -0.000 0.000 0.199 71 Q C -0.485 175.412 176.000 -0.172 0.000 0.966 71 Q CA 1.794 57.567 55.803 -0.049 0.000 0.845 71 Q CB 0.075 28.741 28.738 -0.120 0.000 0.907 71 Q HN 0.651 nan 8.270 nan 0.000 0.439 72 H N -0.957 118.255 119.070 0.236 0.000 2.658 72 H HA 0.386 4.941 4.556 -0.000 0.000 0.337 72 H C -0.947 174.435 175.328 0.091 0.000 1.009 72 H CA -0.712 55.470 56.048 0.223 0.000 1.231 72 H CB 1.169 31.020 29.762 0.148 0.000 1.508 72 H HN 0.042 nan 8.280 nan 0.000 0.517 73 L N 3.670 124.853 121.223 -0.066 0.000 2.514 73 L HA -0.164 4.176 4.340 -0.000 0.000 0.280 73 L C 0.324 177.022 176.870 -0.288 0.000 1.223 73 L CA 0.509 54.968 54.840 -0.635 0.000 0.864 73 L CB -0.006 41.210 42.059 -1.405 0.000 1.118 73 L HN 0.916 nan 8.230 nan 0.000 0.494 74 Y N 0.097 120.400 120.300 0.005 0.000 4.167 74 Y HA -0.380 4.170 4.550 -0.000 0.000 0.343 74 Y C 0.498 176.477 175.900 0.132 0.000 1.160 74 Y CA 1.008 59.155 58.100 0.079 0.000 1.963 74 Y CB -2.373 36.140 38.460 0.089 0.000 0.922 74 Y HN 0.567 nan 8.280 nan 0.000 0.443 80 D N 1.865 122.240 120.400 -0.043 0.000 2.443 80 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 80 D C 0.155 176.426 176.300 -0.047 0.000 1.136 80 D CA 0.787 54.772 54.000 -0.025 0.000 0.879 80 D CB 0.719 41.537 40.800 0.030 0.000 1.195 80 D HN 0.208 nan 8.370 nan 0.000 0.443 81 Q N 1.653 121.417 119.800 -0.061 0.000 3.429 81 Q HA 0.253 4.593 4.340 -0.000 0.000 0.237 81 Q C -0.619 175.321 176.000 -0.099 0.000 0.932 81 Q CA -0.357 55.405 55.803 -0.069 0.000 0.731 81 Q CB 0.892 29.599 28.738 -0.051 0.000 1.383 81 Q HN 0.302 nan 8.270 nan 0.000 0.446 82 L N 2.086 123.220 121.223 -0.148 0.000 2.453 82 L HA 0.259 4.599 4.340 -0.000 0.000 0.272 82 L C -0.136 176.607 176.870 -0.213 0.000 1.182 82 L CA 0.200 54.901 54.840 -0.232 0.000 0.858 82 L CB 0.217 42.023 42.059 -0.422 0.000 1.120 82 L HN 0.325 nan 8.230 nan 0.000 0.474 83 L N 5.151 126.255 121.223 -0.199 0.000 2.329 83 L HA 0.538 4.878 4.340 -0.000 0.000 0.279 83 L C -2.140 174.622 176.870 -0.180 0.000 1.014 83 L CA -1.943 52.802 54.840 -0.159 0.000 0.814 83 L CB 2.015 44.008 42.059 -0.110 0.000 1.257 83 L HN 0.396 nan 8.230 nan 0.000 0.424 84 P HA 0.175 nan 4.420 nan 0.000 0.276 84 P C -0.893 176.339 177.300 -0.112 0.000 1.252 84 P CA -0.398 62.619 63.100 -0.139 0.000 0.802 84 P CB 1.813 33.448 31.700 -0.108 0.000 1.035 85 V N 1.602 121.461 119.914 -0.092 0.000 2.398 85 V HA 0.098 4.217 4.120 -0.000 0.000 0.286 85 V C 1.869 177.910 176.094 -0.089 0.000 1.026 85 V CA 0.262 62.507 62.300 -0.091 0.000 0.868 85 V CB 0.838 32.626 31.823 -0.059 0.000 0.982 85 V HN 0.728 nan 8.190 nan 0.000 0.443 86 S N 5.057 120.682 115.700 -0.126 0.000 2.357 86 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 86 S C 0.778 175.325 174.600 -0.089 0.000 1.031 86 S CA 1.089 59.221 58.200 -0.113 0.000 0.982 86 S CB 0.092 63.197 63.200 -0.158 0.000 0.853 86 S HN 0.861 nan 8.310 nan 0.000 0.458 87 R N -0.847 119.585 120.500 -0.113 0.000 2.663 87 R HA 0.594 4.934 4.340 -0.000 0.000 0.267 87 R C -1.851 174.427 176.300 -0.037 0.000 1.038 87 R CA -0.794 55.271 56.100 -0.057 0.000 0.886 87 R CB 0.688 30.968 30.300 -0.032 0.000 1.249 87 R HN 0.195 nan 8.270 nan 0.000 0.463 88 I N 2.561 123.136 120.570 0.008 0.000 2.378 88 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 88 I C -0.783 175.361 176.117 0.045 0.000 0.992 88 I CA -1.126 60.196 61.300 0.036 0.000 1.154 88 I CB 1.866 39.890 38.000 0.040 0.000 1.315 88 I HN 0.477 nan 8.210 nan 0.000 0.448 89 I N 7.247 127.849 120.570 0.054 0.000 2.382 89 I HA 0.321 4.490 4.170 -0.000 0.000 0.286 89 I C -0.317 175.903 176.117 0.171 0.000 1.002 89 I CA -0.424 60.882 61.300 0.010 0.000 1.135 89 I CB 1.640 39.444 38.000 -0.326 0.000 1.288 89 I HN 0.145 nan 8.210 nan 0.000 0.448 90 V N 5.323 125.341 119.914 0.174 0.000 2.483 90 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 90 V C 0.024 176.226 176.094 0.179 0.000 1.035 90 V CA -0.897 61.490 62.300 0.146 0.000 0.896 90 V CB 1.444 33.325 31.823 0.097 0.000 0.986 90 V HN 0.654 nan 8.190 nan 0.000 0.447 91 H N 7.764 126.718 119.070 -0.195 0.000 3.070 91 H HA 0.069 4.625 4.556 -0.000 0.000 0.313 91 H C -1.297 173.996 175.328 -0.058 0.000 0.997 91 H CA -0.703 55.094 56.048 -0.418 0.000 1.438 91 H CB 1.216 30.386 29.762 -0.986 0.000 1.455 91 H HN 0.424 nan 8.280 nan 0.000 0.575 92 P HA -0.173 nan 4.420 nan 0.000 0.222 92 P C 0.632 178.045 177.300 0.187 0.000 1.147 92 P CA 0.983 64.147 63.100 0.106 0.000 0.790 92 P CB 0.450 32.182 31.700 0.054 0.000 0.780 93 Q N -1.216 118.793 119.800 0.347 0.000 2.444 93 Q HA 0.062 4.402 4.340 -0.000 0.000 0.206 93 Q C 0.405 176.528 176.000 0.206 0.000 0.948 93 Q CA -0.063 55.900 55.803 0.266 0.000 0.946 93 Q CB -0.471 28.442 28.738 0.291 0.000 1.027 93 Q HN 0.325 nan 8.270 nan 0.000 0.513 94 F N 0.388 120.385 119.950 0.079 0.000 2.410 94 F HA 0.132 4.659 4.527 -0.000 0.000 0.348 94 F C 0.510 176.393 175.800 0.138 0.000 1.106 94 F CA -0.381 57.641 58.000 0.037 0.000 1.163 94 F CB 0.520 39.500 39.000 -0.033 0.000 1.129 94 F HN -0.095 nan 8.300 nan 0.000 0.516 95 Y N 6.176 125.859 120.300 -1.028 0.000 2.965 95 Y HA 0.424 4.974 4.550 -0.000 0.000 0.242 95 Y C -0.655 174.568 175.900 -1.129 0.000 1.078 95 Y CA 0.189 57.788 58.100 -0.836 0.000 1.288 95 Y CB 0.264 38.509 38.460 -0.357 0.000 1.459 95 Y HN 0.398 nan 8.280 nan 0.000 0.438 96 I N -0.282 119.663 120.570 -1.041 0.000 2.865 96 I HA 0.312 4.482 4.170 -0.000 0.000 0.302 96 I C 1.327 177.284 176.117 -0.267 0.000 1.140 96 I CA -0.938 59.963 61.300 -0.665 0.000 1.021 96 I CB 2.093 39.864 38.000 -0.381 0.000 1.233 96 I HN 0.185 nan 8.210 nan 0.000 0.427 97 I N -0.269 120.318 120.570 0.029 0.000 2.194 97 I HA -0.264 3.905 4.170 -0.000 0.000 0.246 97 I C 1.733 177.856 176.117 0.009 0.000 1.093 97 I CA 1.771 63.163 61.300 0.153 0.000 1.355 97 I CB -0.701 37.352 38.000 0.090 0.000 1.046 97 I HN 0.776 nan 8.210 nan 0.000 0.413 98 Q N 1.450 121.203 119.800 -0.078 0.000 2.364 98 Q HA -0.095 4.245 4.340 -0.000 0.000 0.209 98 Q C 1.867 177.799 176.000 -0.113 0.000 0.977 98 Q CA 1.992 57.710 55.803 -0.142 0.000 0.885 98 Q CB -0.508 28.123 28.738 -0.177 0.000 0.941 98 Q HN 0.816 nan 8.270 nan 0.000 0.464 99 T N -3.497 111.007 114.554 -0.082 0.000 3.145 99 T HA 0.523 4.873 4.350 -0.000 0.000 0.255 99 T C 0.879 175.554 174.700 -0.042 0.000 1.039 99 T CA -0.065 61.997 62.100 -0.065 0.000 0.928 99 T CB 0.060 68.898 68.868 -0.050 0.000 1.029 99 T HN 0.370 nan 8.240 nan 0.000 0.554 100 G N 1.185 109.973 108.800 -0.021 0.000 2.681 100 G HA2 0.264 4.223 3.960 -0.000 0.000 0.220 100 G HA3 0.264 4.223 3.960 -0.000 0.000 0.220 100 G C 0.404 175.325 174.900 0.035 0.000 1.353 100 G CA 0.136 45.229 45.100 -0.012 0.000 0.872 100 G HN 1.637 nan 8.290 nan 0.000 0.557 101 A N -1.548 121.214 122.820 -0.096 0.000 2.832 101 A HA -0.120 4.199 4.320 -0.000 0.000 0.280 101 A C 0.741 178.103 177.584 -0.371 0.000 1.464 101 A CA 2.187 53.948 52.037 -0.459 0.000 0.804 101 A CB -1.642 17.137 19.000 -0.369 0.000 1.020 101 A HN 2.320 nan 8.150 nan 0.000 0.563 102 D N 0.112 120.383 120.400 -0.215 0.000 2.551 102 D HA 0.515 5.155 4.640 -0.000 0.000 0.223 102 D C -0.188 175.859 176.300 -0.421 0.000 1.144 102 D CA 0.567 54.381 54.000 -0.310 0.000 1.025 102 D CB -0.376 40.405 40.800 -0.032 0.000 1.085 102 D HN 0.666 nan 8.370 nan 0.000 0.506 103 I N 0.991 121.221 120.570 -0.567 0.000 2.775 103 I HA 0.643 4.813 4.170 -0.000 0.000 0.295 103 I C -1.801 174.116 176.117 -0.333 0.000 1.287 103 I CA -0.563 60.482 61.300 -0.425 0.000 1.029 103 I CB 1.711 39.399 38.000 -0.521 0.000 1.282 103 I HN 0.269 nan 8.210 nan 0.000 0.426 104 A N 6.870 129.639 122.820 -0.086 0.000 2.594 104 A HA 0.876 5.196 4.320 -0.000 0.000 0.291 104 A C -2.143 175.569 177.584 0.214 0.000 1.105 104 A CA -0.576 51.520 52.037 0.097 0.000 0.694 104 A CB 1.879 20.863 19.000 -0.028 0.000 1.291 104 A HN 0.597 nan 8.150 nan 0.000 0.410 105 L N 0.712 122.088 121.223 0.255 0.000 2.365 105 L HA 0.616 4.956 4.340 -0.000 0.000 0.273 105 L C -1.099 175.920 176.870 0.248 0.000 1.000 105 L CA -0.441 54.553 54.840 0.258 0.000 0.819 105 L CB 1.853 44.022 42.059 0.184 0.000 1.284 105 L HN 0.579 nan 8.230 nan 0.000 0.418 106 L N 2.444 123.806 121.223 0.232 0.000 2.325 106 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 106 L C -0.284 176.532 176.870 -0.090 0.000 1.004 106 L CA -0.437 54.444 54.840 0.068 0.000 0.823 106 L CB 2.007 44.080 42.059 0.024 0.000 1.236 106 L HN 0.627 nan 8.230 nan 0.000 0.415 107 E N 3.856 123.818 120.200 -0.397 0.000 2.200 107 E HA 0.445 4.795 4.350 -0.000 0.000 0.283 107 E C -0.897 175.406 176.600 -0.494 0.000 1.015 107 E CA -0.603 55.230 56.400 -0.944 0.000 0.819 107 E CB 1.161 30.105 29.700 -1.259 0.000 1.081 107 E HN 0.487 nan 8.360 nan 0.000 0.397 108 L N 3.660 124.626 121.223 -0.428 0.000 2.456 108 L HA 0.157 4.496 4.340 -0.000 0.000 0.257 108 L C 1.624 178.358 176.870 -0.226 0.000 1.162 108 L CA -0.315 54.382 54.840 -0.239 0.000 0.808 108 L CB 0.585 42.551 42.059 -0.155 0.000 1.136 108 L HN 0.714 nan 8.230 nan 0.000 0.466 109 E N 0.497 120.607 120.200 -0.149 0.000 2.110 109 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 109 E C -0.035 176.507 176.600 -0.096 0.000 0.988 109 E CA 1.149 57.480 56.400 -0.115 0.000 0.804 109 E CB 0.238 29.888 29.700 -0.084 0.000 0.745 109 E HN 0.650 nan 8.360 nan 0.000 0.458 110 E N 0.062 120.212 120.200 -0.083 0.000 2.429 110 E HA 0.364 4.714 4.350 -0.000 0.000 0.276 110 E C -2.841 173.737 176.600 -0.036 0.000 0.953 110 E CA -2.432 53.937 56.400 -0.051 0.000 0.787 110 E CB 1.966 31.646 29.700 -0.032 0.000 1.307 110 E HN -0.250 nan 8.360 nan 0.000 0.458 111 P HA 0.012 nan 4.420 nan 0.000 0.271 111 P C 0.430 177.739 177.300 0.015 0.000 1.220 111 P CA -0.309 62.808 63.100 0.028 0.000 0.768 111 P CB 1.023 32.752 31.700 0.050 0.000 0.848 112 V N 1.178 121.106 119.914 0.023 0.000 3.133 112 V HA 0.303 4.423 4.120 -0.000 0.000 0.305 112 V C 0.464 176.572 176.094 0.024 0.000 1.084 112 V CA -0.690 61.622 62.300 0.019 0.000 1.089 112 V CB 0.001 31.842 31.823 0.030 0.000 1.073 112 V HN 0.372 nan 8.190 nan 0.000 0.477 113 N N 2.759 121.472 118.700 0.021 0.000 2.430 113 N HA 0.339 5.078 4.740 -0.000 0.000 0.265 113 N C -0.406 175.127 175.510 0.039 0.000 1.100 113 N CA -0.264 52.800 53.050 0.023 0.000 0.961 113 N CB 0.819 39.316 38.487 0.016 0.000 1.075 113 N HN 0.563 nan 8.380 nan 0.000 0.478 114 I N 1.557 122.153 120.570 0.044 0.000 2.441 114 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 114 I C 1.131 177.288 176.117 0.067 0.000 1.049 114 I CA 0.038 61.381 61.300 0.073 0.000 1.381 114 I CB 0.188 38.225 38.000 0.062 0.000 1.409 114 I HN 0.487 nan 8.210 nan 0.000 0.523 115 S N 2.866 118.628 115.700 0.103 0.000 2.705 115 S HA 0.347 4.817 4.470 -0.000 0.000 0.280 115 S C 0.668 175.363 174.600 0.158 0.000 1.174 115 S CA -0.019 58.232 58.200 0.084 0.000 0.823 115 S CB 1.388 64.621 63.200 0.055 0.000 1.162 115 S HN 0.573 nan 8.310 nan 0.000 0.487 116 S N 0.505 116.272 115.700 0.112 0.000 2.447 116 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 116 S C 1.553 176.238 174.600 0.143 0.000 1.006 116 S CA 0.513 58.809 58.200 0.161 0.000 0.957 116 S CB -0.604 62.633 63.200 0.061 0.000 0.773 116 S HN 0.707 nan 8.310 nan 0.000 0.507 117 R N 0.234 120.771 120.500 0.061 0.000 2.093 117 R HA 0.255 4.595 4.340 -0.000 0.000 0.224 117 R C -0.216 176.050 176.300 -0.056 0.000 1.101 117 R CA 0.746 56.837 56.100 -0.015 0.000 0.979 117 R CB -0.064 30.232 30.300 -0.007 0.000 0.877 117 R HN 0.280 nan 8.270 nan 0.000 0.441 118 V N 2.080 122.000 119.914 0.010 0.000 2.482 118 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 118 V C -1.195 174.966 176.094 0.113 0.000 1.026 118 V CA -0.855 61.441 62.300 -0.008 0.000 0.856 118 V CB 1.345 33.181 31.823 0.022 0.000 1.001 118 V HN 0.519 nan 8.190 nan 0.000 0.424 119 H N 1.128 120.249 119.070 0.085 0.000 2.932 119 H HA 0.705 5.260 4.556 -0.000 0.000 0.307 119 H C -0.202 175.279 175.328 0.254 0.000 1.391 119 H CA -0.316 55.815 56.048 0.137 0.000 1.130 119 H CB 1.097 30.929 29.762 0.117 0.000 1.836 119 H HN 0.532 nan 8.280 nan 0.000 0.522 120 T N -0.904 113.930 114.554 0.467 0.000 2.828 120 T HA 0.438 4.788 4.350 -0.000 0.000 0.290 120 T C -0.046 174.928 174.700 0.456 0.000 1.019 120 T CA -0.346 61.987 62.100 0.388 0.000 1.031 120 T CB 1.220 70.238 68.868 0.249 0.000 1.001 120 T HN 0.633 nan 8.240 nan 0.000 0.531 121 V N 2.760 122.773 119.914 0.164 0.000 2.547 121 V HA 0.495 4.615 4.120 -0.000 0.000 0.299 121 V C 0.032 176.067 176.094 -0.098 0.000 1.040 121 V CA -1.272 60.870 62.300 -0.263 0.000 0.913 121 V CB 1.431 32.583 31.823 -1.118 0.000 0.992 121 V HN 0.992 nan 8.190 nan 0.000 0.449 122 M N 6.117 125.679 119.600 -0.064 0.000 2.233 122 M HA 0.352 4.832 4.480 -0.000 0.000 0.350 122 M C -0.504 175.808 176.300 0.020 0.000 1.176 122 M CA 0.080 55.399 55.300 0.031 0.000 1.150 122 M CB 0.882 33.527 32.600 0.075 0.000 1.530 122 M HN 0.471 nan 8.290 nan 0.000 0.459 123 L N 4.572 125.841 121.223 0.076 0.000 2.399 123 L HA 0.460 4.799 4.340 -0.000 0.000 0.266 123 L C -1.892 175.059 176.870 0.136 0.000 1.114 123 L CA -1.919 52.979 54.840 0.096 0.000 0.804 123 L CB 0.621 42.750 42.059 0.117 0.000 1.146 123 L HN 0.419 nan 8.230 nan 0.000 0.451 124 P HA 0.285 nan 4.420 nan 0.000 0.278 124 P C -2.705 174.675 177.300 0.134 0.000 1.258 124 P CA -1.676 61.545 63.100 0.203 0.000 0.811 124 P CB 0.180 32.119 31.700 0.399 0.000 1.063 125 P HA 0.103 nan 4.420 nan 0.000 0.277 125 P C 0.558 177.880 177.300 0.037 0.000 1.240 125 P CA -0.229 62.903 63.100 0.053 0.000 0.798 125 P CB 0.620 32.329 31.700 0.015 0.000 0.979 126 A N 2.521 125.364 122.820 0.040 0.000 2.032 126 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 126 A C 2.074 179.653 177.584 -0.008 0.000 1.165 126 A CA 2.260 54.311 52.037 0.023 0.000 0.645 126 A CB -1.516 17.492 19.000 0.014 0.000 0.807 126 A HN 0.675 nan 8.150 nan 0.000 0.453 127 S N -0.703 114.979 115.700 -0.029 0.000 2.527 127 S HA 0.052 4.522 4.470 -0.000 0.000 0.222 127 S C 0.638 175.172 174.600 -0.109 0.000 0.985 127 S CA 0.490 58.658 58.200 -0.054 0.000 0.921 127 S CB -0.176 62.995 63.200 -0.048 0.000 0.772 127 S HN 0.488 nan 8.310 nan 0.000 0.529 128 E N 2.971 123.067 120.200 -0.173 0.000 2.299 128 E HA 0.197 4.547 4.350 -0.000 0.000 0.272 128 E C 0.999 177.357 176.600 -0.403 0.000 1.043 128 E CA 0.351 56.511 56.400 -0.399 0.000 0.895 128 E CB 0.949 30.253 29.700 -0.659 0.000 1.011 128 E HN 0.376 nan 8.360 nan 0.000 0.432 129 T N 1.875 116.241 114.554 -0.314 0.000 3.044 129 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 129 T C 0.247 174.960 174.700 0.021 0.000 1.081 129 T CA -0.173 61.868 62.100 -0.098 0.000 1.040 129 T CB -0.441 68.404 68.868 -0.038 0.000 0.962 129 T HN 0.472 nan 8.240 nan 0.000 0.506 130 F N 1.733 121.688 119.950 0.009 0.000 2.797 130 F HA -0.101 4.425 4.527 -0.000 0.000 0.273 130 F C -1.961 173.837 175.800 -0.003 0.000 1.020 130 F CA -0.538 57.464 58.000 0.004 0.000 0.961 130 F CB -2.100 36.898 39.000 -0.003 0.000 1.020 130 F HN 0.251 nan 8.300 nan 0.000 0.840 131 P HA 0.171 nan 4.420 nan 0.000 0.272 131 P C -2.313 175.025 177.300 0.063 0.000 1.240 131 P CA -1.119 62.019 63.100 0.062 0.000 0.791 131 P CB 0.392 32.108 31.700 0.027 0.000 0.978 132 P HA 0.021 nan 4.420 nan 0.000 0.266 132 P C 1.098 178.415 177.300 0.028 0.000 1.193 132 P CA 1.532 64.652 63.100 0.032 0.000 0.770 132 P CB -0.260 31.457 31.700 0.028 0.000 0.836 133 G N 0.933 109.744 108.800 0.018 0.000 2.258 133 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.233 133 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.233 133 G C 0.212 175.127 174.900 0.025 0.000 1.006 133 G CA 0.153 45.263 45.100 0.016 0.000 0.620 133 G HN 0.603 nan 8.290 nan 0.000 0.511 134 M N 4.015 123.642 119.600 0.046 0.000 2.246 134 M HA 0.471 4.951 4.480 -0.000 0.000 0.350 134 M C -1.877 174.456 176.300 0.056 0.000 1.406 134 M CA -2.072 53.276 55.300 0.080 0.000 1.089 134 M CB 0.335 33.024 32.600 0.148 0.000 1.782 134 M HN 0.107 nan 8.290 nan 0.000 0.457 135 P HA 0.215 nan 4.420 nan 0.000 0.276 135 P C -1.338 176.045 177.300 0.137 0.000 1.264 135 P CA -0.264 62.865 63.100 0.047 0.000 0.769 135 P CB 0.115 31.934 31.700 0.199 0.000 0.840 136 c N 4.123 122.642 118.600 -0.135 0.000 2.797 136 c HA 0.586 5.155 4.570 -0.000 0.000 0.306 136 c C -0.461 173.497 174.090 -0.220 0.000 1.207 136 c CA -0.601 55.758 56.329 0.050 0.000 1.507 136 c CB 2.002 44.475 42.510 -0.062 0.000 2.028 136 c HN 0.598 nan 8.230 nan 0.000 0.475 137 W N 1.035 122.338 121.300 0.006 0.000 2.736 137 W HA 0.668 5.328 4.660 -0.000 0.000 0.335 137 W C -0.722 175.607 176.519 -0.317 0.000 1.059 137 W CA -0.517 56.733 57.345 -0.158 0.000 1.226 137 W CB 1.905 31.207 29.460 -0.264 0.000 1.416 137 W HN 0.477 nan 8.180 nan 0.000 0.505 138 V N 3.097 122.942 119.914 -0.114 0.000 2.628 138 V HA 0.742 4.862 4.120 -0.000 0.000 0.306 138 V C -0.292 175.658 176.094 -0.240 0.000 1.045 138 V CA -0.148 62.073 62.300 -0.133 0.000 0.905 138 V CB 1.985 33.830 31.823 0.037 0.000 0.997 138 V HN 0.591 nan 8.190 nan 0.000 0.436 139 T N 2.475 116.837 114.554 -0.319 0.000 2.906 139 T HA 0.983 5.333 4.350 -0.000 0.000 0.295 139 T C -0.189 174.307 174.700 -0.340 0.000 1.061 139 T CA -0.169 61.665 62.100 -0.444 0.000 1.000 139 T CB 1.655 70.045 68.868 -0.797 0.000 1.103 139 T HN 1.768 nan 8.240 nan 0.000 0.486 140 G N -0.171 108.372 108.800 -0.428 0.000 2.313 140 G HA2 0.371 4.331 3.960 -0.000 0.000 0.296 140 G HA3 0.371 4.331 3.960 -0.000 0.000 0.296 140 G C -1.375 173.278 174.900 -0.411 0.000 1.356 140 G CA -0.837 44.039 45.100 -0.373 0.000 0.833 140 G HN 0.669 nan 8.290 nan 0.000 0.552 141 W N 1.243 122.455 121.300 -0.146 0.000 2.926 141 W HA 0.408 5.068 4.660 -0.000 0.000 0.419 141 W C 1.056 177.518 176.519 -0.095 0.000 0.993 141 W CA -0.173 57.046 57.345 -0.211 0.000 2.025 141 W CB 0.843 29.970 29.460 -0.555 0.000 1.152 141 W HN 0.820 nan 8.180 nan 0.000 0.659 142 G N 0.862 109.760 108.800 0.162 0.000 2.653 142 G HA2 0.047 4.007 3.960 -0.000 0.000 0.265 142 G HA3 0.047 4.007 3.960 -0.000 0.000 0.265 142 G C -0.148 174.823 174.900 0.119 0.000 1.237 142 G CA -0.325 44.868 45.100 0.155 0.000 0.946 142 G HN -0.156 nan 8.290 nan 0.000 0.522 143 D N -0.831 119.627 120.400 0.097 0.000 2.449 143 D HA 0.070 4.710 4.640 -0.000 0.000 0.236 143 D C 1.644 177.978 176.300 0.058 0.000 1.149 143 D CA 0.078 54.127 54.000 0.082 0.000 0.878 143 D CB 1.539 42.372 40.800 0.055 0.000 1.198 143 D HN 0.207 nan 8.370 nan 0.000 0.446 144 V N -1.653 118.297 119.914 0.060 0.000 3.623 144 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 144 V C 0.379 176.490 176.094 0.029 0.000 1.248 144 V CA 0.415 62.741 62.300 0.043 0.000 1.156 144 V CB -0.103 31.750 31.823 0.049 0.000 0.870 144 V HN 0.409 nan 8.190 nan 0.000 0.453 145 D N -0.895 119.521 120.400 0.027 0.000 2.807 145 D HA 0.170 4.810 4.640 -0.000 0.000 0.279 145 D C -1.179 175.128 176.300 0.012 0.000 1.247 145 D CA -0.647 53.362 54.000 0.016 0.000 0.749 145 D CB 0.916 41.727 40.800 0.018 0.000 1.264 145 D HN 0.064 nan 8.370 nan 0.000 0.421 146 N N 2.667 121.369 118.700 0.003 0.000 2.301 146 N HA 0.027 4.767 4.740 -0.000 0.000 0.267 146 N C -0.185 175.331 175.510 0.010 0.000 1.304 146 N CA 0.929 53.977 53.050 -0.002 0.000 0.851 146 N CB 0.104 38.589 38.487 -0.003 0.000 1.070 146 N HN 0.395 nan 8.380 nan 0.000 0.483 150 P HA 0.016 nan 4.420 nan 0.000 0.269 150 P C 0.326 177.728 177.300 0.170 0.000 1.215 150 P CA -0.562 62.624 63.100 0.143 0.000 0.780 150 P CB 0.844 32.644 31.700 0.167 0.000 0.898 151 L N 5.036 126.389 121.223 0.217 0.000 2.264 151 L HA 0.068 4.407 4.340 -0.000 0.000 0.187 151 L C -0.954 176.090 176.870 0.291 0.000 1.080 151 L CA -0.075 54.911 54.840 0.245 0.000 0.886 151 L CB -1.815 40.435 42.059 0.317 0.000 1.271 151 L HN 0.374 nan 8.230 nan 0.000 0.552 152 P HA -0.212 nan 4.420 nan 0.000 0.286 152 P C -0.514 176.739 177.300 -0.079 0.000 1.402 152 P CA 0.395 63.265 63.100 -0.383 0.000 0.755 152 P CB -1.194 30.310 31.700 -0.327 0.000 1.377 153 F N -2.881 117.194 119.950 0.208 0.000 2.891 153 F HA -0.147 4.380 4.527 -0.000 0.000 0.272 153 F C -1.587 174.411 175.800 0.331 0.000 1.004 153 F CA -0.790 57.343 58.000 0.222 0.000 0.938 153 F CB -2.741 36.308 39.000 0.082 0.000 0.939 153 F HN 0.226 nan 8.300 nan 0.000 0.833 154 P HA 0.267 nan 4.420 nan 0.000 0.275 154 P C 0.030 177.391 177.300 0.101 0.000 1.228 154 P CA -0.478 62.706 63.100 0.140 0.000 0.786 154 P CB 1.713 33.432 31.700 0.033 0.000 0.927 155 L N 3.165 124.327 121.223 -0.102 0.000 2.455 155 L HA 0.151 4.490 4.340 -0.000 0.000 0.272 155 L C 0.208 176.842 176.870 -0.392 0.000 1.174 155 L CA 0.845 55.234 54.840 -0.752 0.000 0.869 155 L CB -0.313 41.274 42.059 -0.788 0.000 1.130 155 L HN 0.294 nan 8.230 nan 0.000 0.474 156 K N 4.435 124.599 120.400 -0.394 0.000 2.238 156 K HA 0.550 4.870 4.320 -0.000 0.000 0.239 156 K C -1.154 175.332 176.600 -0.190 0.000 0.987 156 K CA -0.837 55.339 56.287 -0.185 0.000 0.857 156 K CB 1.876 34.316 32.500 -0.100 0.000 1.154 156 K HN 0.766 nan 8.250 nan 0.000 0.439 157 Q N -0.650 119.120 119.800 -0.050 0.000 2.416 157 Q HA 0.728 5.067 4.340 -0.000 0.000 0.281 157 Q C -1.607 174.463 176.000 0.115 0.000 1.067 157 Q CA -1.067 54.729 55.803 -0.012 0.000 0.809 157 Q CB 2.401 31.238 28.738 0.164 0.000 1.418 157 Q HN 0.298 nan 8.270 nan 0.000 0.411 158 V N 0.795 120.787 119.914 0.131 0.000 2.891 158 V HA 0.408 4.527 4.120 -0.000 0.000 0.304 158 V C -1.563 174.458 176.094 -0.122 0.000 1.171 158 V CA -0.712 61.634 62.300 0.077 0.000 0.943 158 V CB 2.286 34.112 31.823 0.005 0.000 1.037 158 V HN 0.839 nan 8.190 nan 0.000 0.427 159 K N 4.679 124.870 120.400 -0.348 0.000 2.297 159 K HA 0.634 4.954 4.320 -0.000 0.000 0.286 159 K C -0.736 175.613 176.600 -0.417 0.000 1.053 159 K CA -0.327 55.451 56.287 -0.848 0.000 0.940 159 K CB 1.203 33.169 32.500 -0.889 0.000 1.019 159 K HN 0.743 nan 8.250 nan 0.000 0.475 160 V N 2.634 122.321 119.914 -0.378 0.000 2.540 160 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 160 V C -2.425 173.564 176.094 -0.175 0.000 1.035 160 V CA -2.518 59.662 62.300 -0.200 0.000 0.873 160 V CB 1.178 32.931 31.823 -0.116 0.000 0.992 160 V HN 0.752 nan 8.190 nan 0.000 0.428 161 P HA 0.329 nan 4.420 nan 0.000 0.276 161 P C -0.396 176.877 177.300 -0.044 0.000 1.235 161 P CA -0.137 62.919 63.100 -0.073 0.000 0.772 161 P CB 1.164 32.838 31.700 -0.043 0.000 0.871 162 I N 4.145 124.692 120.570 -0.039 0.000 2.575 162 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 162 I C 0.861 176.986 176.117 0.014 0.000 1.085 162 I CA -0.140 61.151 61.300 -0.016 0.000 1.403 162 I CB 0.504 38.506 38.000 0.003 0.000 1.409 162 I HN 0.437 nan 8.210 nan 0.000 0.557 163 M N 5.257 124.875 119.600 0.030 0.000 2.259 163 M HA 0.248 4.728 4.480 -0.000 0.000 0.304 163 M C 0.006 176.327 176.300 0.035 0.000 1.019 163 M CA -0.621 54.703 55.300 0.040 0.000 0.922 163 M CB 1.629 34.264 32.600 0.059 0.000 1.600 163 M HN 0.521 nan 8.290 nan 0.000 0.433 164 E N 2.907 123.127 120.200 0.032 0.000 2.481 164 E HA -0.075 4.275 4.350 -0.000 0.000 0.263 164 E C 0.039 176.629 176.600 -0.016 0.000 0.992 164 E CA 0.475 56.886 56.400 0.018 0.000 0.938 164 E CB 0.706 30.430 29.700 0.039 0.000 0.933 164 E HN 0.836 nan 8.360 nan 0.000 0.453 165 N N 2.781 121.424 118.700 -0.096 0.000 2.037 165 N HA -0.215 4.525 4.740 -0.000 0.000 0.196 165 N C 1.447 176.838 175.510 -0.199 0.000 1.034 165 N CA 2.011 54.946 53.050 -0.192 0.000 0.861 165 N CB -0.437 37.853 38.487 -0.328 0.000 1.039 165 N HN 0.558 nan 8.380 nan 0.000 0.427 166 H N -0.500 118.583 119.070 0.021 0.000 2.357 166 H HA 0.047 4.603 4.556 -0.000 0.000 0.301 166 H C 1.702 177.047 175.328 0.028 0.000 1.082 166 H CA 0.830 56.889 56.048 0.019 0.000 1.342 166 H CB 0.083 29.854 29.762 0.015 0.000 1.389 166 H HN 0.121 nan 8.280 nan 0.000 0.511 167 I N 0.163 120.807 120.570 0.124 0.000 2.208 167 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 167 I C 2.714 178.882 176.117 0.086 0.000 1.097 167 I CA 0.910 62.264 61.300 0.090 0.000 1.363 167 I CB -1.108 36.933 38.000 0.069 0.000 1.051 167 I HN 0.462 nan 8.210 nan 0.000 0.413 168 c N 1.005 119.652 118.600 0.078 0.000 2.446 168 c HA -0.193 4.377 4.570 -0.000 0.000 0.277 168 c C 2.656 176.842 174.090 0.160 0.000 1.275 168 c CA 1.366 57.768 56.329 0.121 0.000 1.727 168 c CB -0.985 41.578 42.510 0.087 0.000 2.010 168 c HN 0.549 nan 8.230 nan 0.000 0.486 169 D N 0.350 120.798 120.400 0.080 0.000 2.144 169 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 169 D C 2.209 178.576 176.300 0.111 0.000 0.984 169 D CA 1.716 55.759 54.000 0.071 0.000 0.834 169 D CB -0.123 40.703 40.800 0.044 0.000 0.955 169 D HN 0.544 nan 8.370 nan 0.000 0.465 170 A N 0.380 123.260 122.820 0.100 0.000 1.930 170 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 170 A C 2.117 179.744 177.584 0.071 0.000 1.175 170 A CA 1.111 53.193 52.037 0.076 0.000 0.627 170 A CB -0.367 18.671 19.000 0.063 0.000 0.815 170 A HN 0.053 nan 8.150 nan 0.000 0.443 171 K N -0.933 119.517 120.400 0.084 0.000 2.032 171 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 171 K C 1.755 178.350 176.600 -0.008 0.000 1.048 171 K CA 1.531 57.838 56.287 0.033 0.000 0.927 171 K CB -0.630 31.889 32.500 0.032 0.000 0.712 171 K HN 0.620 nan 8.250 nan 0.000 0.441 172 Y N 1.145 121.429 120.300 -0.027 0.000 2.232 172 Y HA -0.147 4.403 4.550 -0.000 0.000 0.256 172 Y C 0.958 176.831 175.900 -0.045 0.000 1.061 172 Y CA 0.723 58.792 58.100 -0.051 0.000 1.059 172 Y CB -0.487 37.920 38.460 -0.089 0.000 1.011 172 Y HN -0.272 nan 8.280 nan 0.000 0.472 173 V N 1.860 121.772 119.914 -0.002 0.000 3.745 173 V HA -0.310 3.810 4.120 -0.000 0.000 0.517 173 V C -0.334 175.753 176.094 -0.011 0.000 0.682 173 V CA 0.001 62.296 62.300 -0.009 0.000 2.056 173 V CB -0.673 31.142 31.823 -0.013 0.000 2.462 173 V HN 0.340 nan 8.190 nan 0.000 0.513 174 R N 5.364 125.855 120.500 -0.016 0.000 2.267 174 R HA 0.441 4.781 4.340 -0.000 0.000 0.319 174 R C 0.879 177.143 176.300 -0.060 0.000 1.067 174 R CA -0.349 55.737 56.100 -0.023 0.000 0.936 174 R CB 0.884 31.175 30.300 -0.016 0.000 1.006 174 R HN 0.707 nan 8.270 nan 0.000 0.452 175 I N 2.064 122.586 120.570 -0.080 0.000 2.729 175 I HA 0.010 4.180 4.170 -0.000 0.000 0.256 175 I C 0.648 176.628 176.117 -0.228 0.000 1.115 175 I CA 0.483 61.690 61.300 -0.154 0.000 1.446 175 I CB 0.286 38.196 38.000 -0.150 0.000 1.176 175 I HN 0.394 nan 8.210 nan 0.000 0.446 176 I N 3.124 123.572 120.570 -0.204 0.000 2.312 176 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 176 I C 0.266 176.291 176.117 -0.153 0.000 1.031 176 I CA -0.157 61.010 61.300 -0.222 0.000 1.293 176 I CB 0.433 38.312 38.000 -0.201 0.000 1.403 176 I HN 0.121 nan 8.210 nan 0.000 0.484 177 R N 4.213 124.620 120.500 -0.156 0.000 2.553 177 R HA 0.226 4.566 4.340 -0.000 0.000 0.263 177 R C 0.519 176.729 176.300 -0.149 0.000 1.066 177 R CA -0.715 55.303 56.100 -0.135 0.000 1.135 177 R CB 0.559 30.771 30.300 -0.146 0.000 1.148 177 R HN 0.394 nan 8.270 nan 0.000 0.558 178 D N 0.805 121.126 120.400 -0.132 0.000 2.263 178 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 178 D C 0.755 176.919 176.300 -0.227 0.000 0.971 178 D CA 1.257 55.197 54.000 -0.101 0.000 0.867 178 D CB -0.017 40.802 40.800 0.033 0.000 0.929 178 D HN 0.516 nan 8.370 nan 0.000 0.492 179 D N -0.789 119.304 120.400 -0.513 0.000 2.358 179 D HA -0.004 4.636 4.640 -0.000 0.000 0.224 179 D C 0.474 176.632 176.300 -0.237 0.000 1.123 179 D CA -0.044 53.518 54.000 -0.730 0.000 0.833 179 D CB -0.137 39.877 40.800 -1.309 0.000 0.946 179 D HN 0.142 nan 8.370 nan 0.000 0.505 180 M N 0.225 119.735 119.600 -0.150 0.000 2.777 180 M HA 0.553 5.032 4.480 -0.000 0.000 0.307 180 M C -0.956 175.335 176.300 -0.015 0.000 1.228 180 M CA -1.120 54.145 55.300 -0.060 0.000 0.871 180 M CB 3.216 35.758 32.600 -0.096 0.000 1.721 180 M HN -0.051 nan 8.290 nan 0.000 0.487 181 L N 0.104 121.356 121.223 0.047 0.000 2.472 181 L HA 0.667 5.007 4.340 -0.000 0.000 0.260 181 L C -1.948 175.001 176.870 0.132 0.000 0.963 181 L CA -0.476 54.401 54.840 0.061 0.000 0.829 181 L CB 2.000 44.087 42.059 0.047 0.000 1.348 181 L HN 0.830 nan 8.230 nan 0.000 0.408 182 c N 3.729 122.387 118.600 0.097 0.000 2.382 182 c HA 0.994 5.564 4.570 -0.000 0.000 0.327 182 c C 0.197 174.359 174.090 0.120 0.000 1.250 182 c CA -0.363 56.061 56.329 0.158 0.000 1.707 182 c CB 0.573 43.154 42.510 0.119 0.000 2.272 182 c HN 0.904 nan 8.230 nan 0.000 0.506 183 A N 2.304 125.243 122.820 0.199 0.000 2.574 183 A HA 0.983 5.303 4.320 -0.000 0.000 0.297 183 A C -0.370 177.317 177.584 0.172 0.000 1.062 183 A CA 0.387 52.477 52.037 0.088 0.000 0.686 183 A CB 1.193 20.103 19.000 -0.149 0.000 1.285 183 A HN 2.500 nan 8.150 nan 0.000 0.403 184 G N 1.047 109.893 108.800 0.076 0.000 2.515 184 G HA2 0.460 4.420 3.960 -0.000 0.000 0.686 184 G HA3 0.460 4.420 3.960 -0.000 0.000 0.686 184 G C -1.010 173.924 174.900 0.057 0.000 1.274 184 G CA 0.071 45.214 45.100 0.072 0.000 0.874 184 G HN 2.341 nan 8.290 nan 0.000 0.631 185 N N -2.649 116.072 118.700 0.036 0.000 3.479 185 N HA 0.670 5.410 4.740 -0.000 0.000 0.336 185 N C 1.246 176.770 175.510 0.023 0.000 1.623 185 N CA 0.445 53.511 53.050 0.028 0.000 0.759 185 N CB 0.321 38.815 38.487 0.012 0.000 2.016 185 N HN 1.267 nan 8.380 nan 0.000 0.637 186 S N -1.877 113.831 115.700 0.014 0.000 2.607 186 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 186 S C 0.718 175.324 174.600 0.009 0.000 0.969 186 S CA 0.577 58.784 58.200 0.011 0.000 0.927 186 S CB -0.533 62.670 63.200 0.005 0.000 0.772 186 S HN 0.588 nan 8.310 nan 0.000 0.533 187 Q N 0.163 119.967 119.800 0.008 0.000 2.431 187 Q HA 0.310 4.650 4.340 -0.000 0.000 0.244 187 Q C 0.132 176.135 176.000 0.006 0.000 0.880 187 Q CA 0.197 56.004 55.803 0.006 0.000 0.954 187 Q CB 0.602 29.342 28.738 0.004 0.000 1.105 187 Q HN 0.400 nan 8.270 nan 0.000 0.558 188 R N 0.796 121.298 120.500 0.002 0.000 2.513 188 R HA 0.503 4.842 4.340 -0.000 0.000 0.301 188 R C -1.473 174.833 176.300 0.009 0.000 0.968 188 R CA -0.414 55.684 56.100 -0.003 0.000 0.872 188 R CB 1.712 31.997 30.300 -0.026 0.000 1.177 188 R HN -0.068 nan 8.270 nan 0.000 0.444 189 D N 0.372 120.781 120.400 0.014 0.000 2.808 189 D HA 0.099 4.739 4.640 -0.000 0.000 0.294 189 D C -1.033 175.279 176.300 0.020 0.000 1.278 189 D CA -0.284 53.738 54.000 0.036 0.000 0.756 189 D CB 1.449 42.270 40.800 0.035 0.000 1.271 189 D HN 0.400 nan 8.370 nan 0.000 0.425 190 S N -0.422 115.289 115.700 0.019 0.000 2.707 190 S HA 0.816 5.286 4.470 -0.000 0.000 0.276 190 S C -0.123 174.444 174.600 -0.054 0.000 1.179 190 S CA -0.447 57.744 58.200 -0.016 0.000 0.992 190 S CB 1.494 64.676 63.200 -0.029 0.000 1.030 190 S HN 0.758 nan 8.310 nan 0.000 0.554 191 c N -0.015 118.552 118.600 -0.054 0.000 3.332 191 c HA 0.565 5.135 4.570 -0.000 0.000 0.329 191 c C -0.707 173.352 174.090 -0.051 0.000 1.434 191 c CA -0.841 55.445 56.329 -0.072 0.000 1.314 191 c CB 1.131 43.621 42.510 -0.034 0.000 1.664 191 c HN 1.183 nan 8.230 nan 0.000 0.457 192 K N 1.003 121.366 120.400 -0.062 0.000 2.472 192 K HA 0.260 4.580 4.320 -0.000 0.000 0.269 192 K C 1.092 177.728 176.600 0.060 0.000 1.056 192 K CA 1.961 58.235 56.287 -0.021 0.000 1.158 192 K CB -0.426 32.065 32.500 -0.015 0.000 0.821 192 K HN 1.570 nan 8.250 nan 0.000 0.486 193 G N 3.632 112.483 108.800 0.085 0.000 2.218 193 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 193 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 193 G C 0.455 175.484 174.900 0.216 0.000 0.994 193 G CA 0.208 45.415 45.100 0.179 0.000 0.637 193 G HN 0.737 nan 8.290 nan 0.000 0.505 194 D N 0.957 121.419 120.400 0.104 0.000 2.305 194 D HA 0.181 4.821 4.640 -0.000 0.000 0.206 194 D C 1.450 177.763 176.300 0.022 0.000 0.974 194 D CA 0.754 54.795 54.000 0.068 0.000 0.871 194 D CB 0.035 40.841 40.800 0.010 0.000 0.947 194 D HN 0.347 nan 8.370 nan 0.000 0.516 195 S N -0.423 115.283 115.700 0.010 0.000 2.599 195 S HA 0.218 4.687 4.470 -0.000 0.000 0.303 195 S C 1.574 176.127 174.600 -0.079 0.000 1.267 195 S CA 0.974 59.181 58.200 0.011 0.000 1.055 195 S CB 0.668 63.958 63.200 0.149 0.000 0.790 195 S HN 0.497 nan 8.310 nan 0.000 0.500 196 G N 2.099 110.844 108.800 -0.092 0.000 2.253 196 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 196 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 196 G C 0.448 175.323 174.900 -0.043 0.000 0.998 196 G CA 0.125 45.153 45.100 -0.121 0.000 0.621 196 G HN 1.146 nan 8.290 nan 0.000 0.524 197 G N 0.716 109.511 108.800 -0.009 0.000 2.621 197 G HA2 0.634 4.594 3.960 -0.000 0.000 0.271 197 G HA3 0.634 4.594 3.960 -0.000 0.000 0.271 197 G C -2.097 172.827 174.900 0.041 0.000 1.236 197 G CA -0.313 44.800 45.100 0.022 0.000 0.958 197 G HN 0.373 nan 8.290 nan 0.000 0.512 198 P HA 0.314 nan 4.420 nan 0.000 0.286 198 P C -1.127 176.156 177.300 -0.029 0.000 1.261 198 P CA -0.567 62.537 63.100 0.005 0.000 0.821 198 P CB 2.043 33.745 31.700 0.003 0.000 1.013 199 L N 4.937 126.115 121.223 -0.075 0.000 2.298 199 L HA 0.440 4.779 4.340 -0.000 0.000 0.284 199 L C -0.706 176.042 176.870 -0.203 0.000 1.013 199 L CA -0.747 53.965 54.840 -0.215 0.000 0.824 199 L CB 1.101 42.839 42.059 -0.535 0.000 1.221 199 L HN 0.220 nan 8.230 nan 0.000 0.418 200 V N 1.983 121.834 119.914 -0.104 0.000 2.604 200 V HA 0.759 4.879 4.120 -0.000 0.000 0.305 200 V C -0.398 175.896 176.094 0.334 0.000 1.043 200 V CA -0.641 61.681 62.300 0.037 0.000 0.888 200 V CB 1.170 33.026 31.823 0.054 0.000 0.995 200 V HN 0.843 nan 8.190 nan 0.000 0.429 201 c N 3.510 122.337 118.600 0.378 0.000 2.507 201 c HA 0.705 5.275 4.570 -0.000 0.000 0.319 201 c C 0.023 174.415 174.090 0.503 0.000 1.208 201 c CA -0.704 55.926 56.329 0.502 0.000 1.619 201 c CB 1.323 44.019 42.510 0.309 0.000 2.230 201 c HN 1.028 nan 8.230 nan 0.000 0.492 202 K N 1.889 122.436 120.400 0.246 0.000 2.273 202 K HA 0.481 4.800 4.320 -0.000 0.000 0.287 202 K C -0.971 175.616 176.600 -0.022 0.000 1.089 202 K CA 0.071 56.204 56.287 -0.256 0.000 0.909 202 K CB 0.017 32.167 32.500 -0.582 0.000 1.123 202 K HN 0.539 nan 8.250 nan 0.000 0.473 203 V N 5.654 125.577 119.914 0.016 0.000 2.313 203 V HA 0.214 4.334 4.120 -0.000 0.000 0.278 203 V C -0.436 175.646 176.094 -0.020 0.000 1.017 203 V CA -1.038 61.282 62.300 0.035 0.000 0.823 203 V CB 0.767 32.637 31.823 0.078 0.000 1.010 203 V HN 0.944 nan 8.190 nan 0.000 0.443 204 N N 4.455 123.136 118.700 -0.032 0.000 2.696 204 N HA -0.205 4.535 4.740 -0.000 0.000 0.256 204 N C 1.269 176.743 175.510 -0.060 0.000 1.031 204 N CA 1.464 54.491 53.050 -0.039 0.000 0.730 204 N CB -1.033 37.438 38.487 -0.026 0.000 0.894 204 N HN 1.432 nan 8.380 nan 0.000 0.544 205 G N -2.087 106.651 108.800 -0.103 0.000 2.220 205 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.269 205 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.269 205 G C 0.224 175.024 174.900 -0.166 0.000 0.977 205 G CA 1.044 46.062 45.100 -0.137 0.000 0.634 205 G HN 0.637 nan 8.290 nan 0.000 0.539 206 T N -0.180 114.297 114.554 -0.129 0.000 2.829 206 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 206 T C -0.414 174.264 174.700 -0.037 0.000 0.999 206 T CA -0.452 61.610 62.100 -0.063 0.000 0.983 206 T CB 1.264 70.149 68.868 0.028 0.000 0.968 206 T HN 0.299 nan 8.240 nan 0.000 0.446 207 W N 3.299 124.682 121.300 0.139 0.000 2.345 207 W HA 0.539 5.198 4.660 -0.000 0.000 0.308 207 W C -0.349 176.188 176.519 0.029 0.000 1.273 207 W CA -0.734 56.697 57.345 0.143 0.000 1.243 207 W CB 0.409 30.016 29.460 0.244 0.000 1.260 207 W HN 0.258 nan 8.180 nan 0.000 0.509 208 L N 3.047 124.468 121.223 0.330 0.000 2.365 208 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 208 L C -0.011 176.895 176.870 0.060 0.000 1.000 208 L CA -1.215 53.739 54.840 0.191 0.000 0.819 208 L CB 1.955 44.210 42.059 0.327 0.000 1.284 208 L HN 0.324 nan 8.230 nan 0.000 0.418 209 Q N 1.530 121.288 119.800 -0.069 0.000 2.323 209 Q HA 0.303 4.643 4.340 -0.000 0.000 0.257 209 Q C 0.423 176.309 176.000 -0.189 0.000 1.022 209 Q CA -0.006 55.699 55.803 -0.163 0.000 0.919 209 Q CB 1.576 30.202 28.738 -0.187 0.000 1.220 209 Q HN 0.846 nan 8.270 nan 0.000 0.427 210 A N 3.509 126.054 122.820 -0.460 0.000 1.984 210 A HA 0.338 4.658 4.320 -0.000 0.000 0.214 210 A C 0.749 178.120 177.584 -0.354 0.000 1.173 210 A CA 1.002 52.548 52.037 -0.818 0.000 0.673 210 A CB 0.297 18.277 19.000 -1.699 0.000 0.830 210 A HN 0.745 nan 8.150 nan 0.000 0.453 211 G N -2.151 106.501 108.800 -0.247 0.000 2.708 211 G HA2 0.508 4.467 3.960 -0.000 0.000 0.289 211 G HA3 0.508 4.467 3.960 -0.000 0.000 0.289 211 G C -1.704 173.245 174.900 0.082 0.000 1.416 211 G CA -0.304 44.770 45.100 -0.044 0.000 0.829 211 G HN 0.299 nan 8.290 nan 0.000 0.480 212 V N 0.390 120.414 119.914 0.183 0.000 2.540 212 V HA 0.359 4.479 4.120 -0.000 0.000 0.302 212 V C 0.189 176.380 176.094 0.162 0.000 1.035 212 V CA -0.731 61.652 62.300 0.138 0.000 0.873 212 V CB 1.775 33.626 31.823 0.047 0.000 0.992 212 V HN 0.616 nan 8.190 nan 0.000 0.428 213 V N 4.092 124.052 119.914 0.077 0.000 2.420 213 V HA 0.046 4.166 4.120 -0.000 0.000 0.274 213 V C 1.236 177.284 176.094 -0.077 0.000 1.003 213 V CA 1.106 63.292 62.300 -0.191 0.000 1.092 213 V CB 0.429 32.168 31.823 -0.139 0.000 1.002 213 V HN 1.075 nan 8.190 nan 0.000 0.473 214 S N 5.198 120.838 115.700 -0.100 0.000 2.433 214 S HA 0.056 4.526 4.470 -0.000 0.000 0.216 214 S C 0.543 175.175 174.600 0.054 0.000 1.031 214 S CA -0.340 57.907 58.200 0.079 0.000 0.931 214 S CB 0.129 63.364 63.200 0.059 0.000 0.875 214 S HN 0.798 nan 8.310 nan 0.000 0.553 215 W N 2.626 123.802 121.300 -0.207 0.000 2.437 215 W HA 0.431 5.091 4.660 -0.000 0.000 0.312 215 W C 0.768 177.184 176.519 -0.172 0.000 1.242 215 W CA -0.279 56.957 57.345 -0.183 0.000 1.340 215 W CB 0.772 30.146 29.460 -0.142 0.000 1.327 215 W HN 0.496 nan 8.180 nan 0.000 0.476 216 G N 3.580 111.985 108.800 -0.659 0.000 2.641 216 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.211 216 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.211 216 G C 0.426 174.951 174.900 -0.626 0.000 1.190 216 G CA -0.053 44.724 45.100 -0.539 0.000 0.842 216 G HN 0.482 nan 8.290 nan 0.000 0.585 220 c N 0.121 118.678 118.600 -0.073 0.000 4.340 220 c HA -0.102 4.468 4.570 -0.000 0.000 0.294 220 c C 0.476 174.563 174.090 -0.005 0.000 1.721 220 c CA 1.924 58.229 56.329 -0.040 0.000 2.095 220 c CB -2.098 40.384 42.510 -0.047 0.000 1.894 220 c HN 0.908 nan 8.230 nan 0.000 0.707 221 Q N -1.789 118.028 119.800 0.029 0.000 2.599 221 Q HA 0.332 4.672 4.340 -0.000 0.000 0.248 221 Q C -2.898 173.101 176.000 -0.002 0.000 0.964 221 Q CA -0.794 55.019 55.803 0.016 0.000 1.011 221 Q CB 1.303 30.059 28.738 0.030 0.000 1.592 221 Q HN 0.061 nan 8.270 nan 0.000 0.443 222 P HA -0.017 nan 4.420 nan 0.000 0.263 222 P C -0.692 176.576 177.300 -0.054 0.000 1.175 222 P CA 0.643 63.729 63.100 -0.023 0.000 0.761 222 P CB 0.349 32.037 31.700 -0.020 0.000 0.794 223 N N 1.196 119.864 118.700 -0.055 0.000 2.693 223 N HA -0.210 4.529 4.740 -0.000 0.000 0.249 223 N C -0.507 174.873 175.510 -0.217 0.000 1.119 223 N CA 0.981 53.974 53.050 -0.096 0.000 0.717 223 N CB -0.847 37.584 38.487 -0.093 0.000 1.071 223 N HN 0.515 nan 8.380 nan 0.000 0.555 224 R N -0.538 119.851 120.500 -0.184 0.000 2.687 224 R HA 0.251 4.591 4.340 -0.000 0.000 0.264 224 R C -2.527 173.810 176.300 0.062 0.000 1.715 224 R CA -1.007 54.888 56.100 -0.341 0.000 1.633 224 R CB 1.513 31.628 30.300 -0.307 0.000 1.353 224 R HN 0.090 nan 8.270 nan 0.000 0.653 225 P HA 0.041 nan 4.420 nan 0.000 0.272 225 P C 0.561 178.082 177.300 0.369 0.000 1.230 225 P CA -0.035 63.211 63.100 0.244 0.000 0.788 225 P CB 0.815 32.636 31.700 0.202 0.000 0.949 226 G N 1.674 110.655 108.800 0.302 0.000 2.491 226 G HA2 0.326 4.285 3.960 -0.000 0.000 0.238 226 G HA3 0.326 4.285 3.960 -0.000 0.000 0.238 226 G C -0.224 174.824 174.900 0.245 0.000 1.277 226 G CA -0.326 44.932 45.100 0.264 0.000 0.851 226 G HN 0.358 nan 8.290 nan 0.000 0.573 227 I N 1.258 121.914 120.570 0.143 0.000 2.412 227 I HA 0.385 4.554 4.170 -0.000 0.000 0.296 227 I C -0.808 175.244 176.117 -0.108 0.000 0.987 227 I CA -1.122 60.222 61.300 0.073 0.000 1.180 227 I CB 1.254 39.244 38.000 -0.018 0.000 1.340 227 I HN 0.348 nan 8.210 nan 0.000 0.455 228 Y N 2.436 122.756 120.300 0.032 0.000 2.485 228 Y HA 0.387 4.937 4.550 -0.000 0.000 0.345 228 Y C 0.770 176.670 175.900 0.001 0.000 0.998 228 Y CA -0.877 57.233 58.100 0.018 0.000 1.059 228 Y CB 1.628 40.080 38.460 -0.012 0.000 1.234 228 Y HN 0.407 nan 8.280 nan 0.000 0.461 229 T N 2.977 117.618 114.554 0.145 0.000 2.870 229 T HA 0.154 4.504 4.350 -0.000 0.000 0.300 229 T C 0.151 174.933 174.700 0.137 0.000 0.989 229 T CA -0.459 61.702 62.100 0.101 0.000 1.139 229 T CB 0.081 68.978 68.868 0.049 0.000 0.920 229 T HN 0.401 nan 8.240 nan 0.000 0.537 230 R N 3.715 124.290 120.500 0.126 0.000 2.248 230 R HA 0.213 4.552 4.340 -0.000 0.000 0.337 230 R C 1.072 177.494 176.300 0.202 0.000 1.085 230 R CA -0.301 55.878 56.100 0.130 0.000 0.934 230 R CB 0.000 30.360 30.300 0.100 0.000 1.034 230 R HN 0.520 nan 8.270 nan 0.000 0.465 231 V N 3.309 123.326 119.914 0.173 0.000 2.282 231 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 231 V C 2.398 178.617 176.094 0.209 0.000 1.057 231 V CA 2.517 64.936 62.300 0.198 0.000 1.032 231 V CB -0.765 31.132 31.823 0.122 0.000 0.645 231 V HN 0.973 nan 8.190 nan 0.000 0.447 232 T N -1.991 112.684 114.554 0.202 0.000 2.778 232 T HA -0.350 4.000 4.350 -0.000 0.000 0.269 232 T C 1.809 176.564 174.700 0.092 0.000 1.050 232 T CA 2.109 64.299 62.100 0.151 0.000 1.137 232 T CB -0.728 68.228 68.868 0.147 0.000 0.860 232 T HN 0.514 nan 8.240 nan 0.000 0.468 233 Y N 1.354 121.612 120.300 -0.070 0.000 2.274 233 Y HA -0.044 4.506 4.550 -0.000 0.000 0.290 233 Y C 1.154 176.786 175.900 -0.445 0.000 1.145 233 Y CA 0.853 58.776 58.100 -0.295 0.000 1.203 233 Y CB -0.184 38.000 38.460 -0.460 0.000 0.984 233 Y HN 0.297 nan 8.280 nan 0.000 0.533 234 Y N -0.935 119.518 120.300 0.254 0.000 2.607 234 Y HA 0.173 4.722 4.550 -0.000 0.000 0.266 234 Y C 1.484 177.505 175.900 0.202 0.000 1.178 234 Y CA -0.423 57.830 58.100 0.255 0.000 1.226 234 Y CB -0.289 38.316 38.460 0.243 0.000 1.144 234 Y HN 0.034 nan 8.280 nan 0.000 0.528 235 L N -0.352 120.951 121.223 0.134 0.000 2.012 235 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 235 L C 1.712 178.540 176.870 -0.070 0.000 1.073 235 L CA 1.525 56.331 54.840 -0.055 0.000 0.748 235 L CB -0.221 41.821 42.059 -0.029 0.000 0.891 235 L HN 0.204 nan 8.230 nan 0.000 0.431 236 D N -1.029 119.427 120.400 0.093 0.000 2.117 236 D HA -0.236 4.403 4.640 -0.000 0.000 0.197 236 D C 1.683 178.098 176.300 0.192 0.000 0.987 236 D CA 1.088 55.174 54.000 0.143 0.000 0.829 236 D CB -0.302 40.565 40.800 0.111 0.000 0.961 236 D HN 0.426 nan 8.370 nan 0.000 0.460 237 W N 1.671 123.045 121.300 0.123 0.000 2.355 237 W HA -0.126 4.533 4.660 -0.000 0.000 0.309 237 W C 2.108 178.744 176.519 0.196 0.000 1.206 237 W CA 1.227 58.686 57.345 0.191 0.000 1.284 237 W CB -0.451 29.236 29.460 0.378 0.000 1.145 237 W HN -0.130 nan 8.180 nan 0.000 0.502 238 I N -0.473 120.218 120.570 0.203 0.000 2.163 238 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 238 I C 2.032 178.026 176.117 -0.206 0.000 1.085 238 I CA 1.952 63.193 61.300 -0.098 0.000 1.347 238 I CB -0.981 36.979 38.000 -0.066 0.000 1.044 238 I HN 0.035 nan 8.210 nan 0.000 0.408 239 H N -1.692 117.330 119.070 -0.080 0.000 2.567 239 H HA -0.172 4.384 4.556 -0.000 0.000 0.276 239 H C 1.808 176.992 175.328 -0.241 0.000 1.016 239 H CA 0.361 56.322 56.048 -0.144 0.000 1.186 239 H CB -0.073 29.653 29.762 -0.060 0.000 1.351 239 H HN 0.378 nan 8.280 nan 0.000 0.605 240 H N -0.930 117.940 119.070 -0.334 0.000 2.512 240 H HA -0.055 4.501 4.556 -0.000 0.000 0.279 240 H C 0.755 175.564 175.328 -0.865 0.000 0.999 240 H CA 1.165 56.853 56.048 -0.600 0.000 1.283 240 H CB 0.352 29.617 29.762 -0.827 0.000 1.421 240 H HN 0.351 nan 8.280 nan 0.000 0.554 241 Y N -1.855 118.144 120.300 -0.501 0.000 2.589 241 Y HA 0.268 4.818 4.550 -0.000 0.000 0.271 241 Y C 0.386 175.732 175.900 -0.924 0.000 1.107 241 Y CA -0.138 57.555 58.100 -0.678 0.000 1.273 241 Y CB 0.841 38.782 38.460 -0.863 0.000 1.266 241 Y HN -0.137 nan 8.280 nan 0.000 0.504 242 V N 3.568 123.023 119.914 -0.766 0.000 2.383 242 V HA 0.296 4.416 4.120 -0.000 0.000 0.275 242 V C -2.304 173.567 176.094 -0.371 0.000 1.036 242 V CA -2.345 59.431 62.300 -0.872 0.000 0.889 242 V CB 0.899 32.303 31.823 -0.697 0.000 0.985 242 V HN -0.065 nan 8.190 nan 0.000 0.459 243 P HA 0.077 nan 4.420 nan 0.000 0.264 243 P C 0.130 177.434 177.300 0.006 0.000 1.183 243 P CA 0.022 63.067 63.100 -0.093 0.000 0.763 243 P CB 0.460 32.178 31.700 0.030 0.000 0.807 244 K N 0.000 120.361 120.400 -0.064 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 244 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543