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 2bys_1_G DATA FIRST_RESID 1 DATA SEQUENCE HSQANLMRLK SDLFXXXXXY PGPTKDDPLT VTLGFTLQDI VKADSSTNEV DATA SEQUENCE DLVYYEQQRW KLNSLMWDPN EYGNITDFRT SAADIWTPDI TAYSSTRPVQ DATA SEQUENCE VLSPQIAVVT HDGSVMFIPA QRLSFMcDPT GVDSEEGATc AVKFGSWVYS DATA SEQUENCE GFEIDLKTDT DQVDLSSYYA SSKYEILSAT QTRQVQHYSC CPEPYIDVNL DATA SEQUENCE VVKFRERR 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.322 175.328 -0.010 0.000 0.993 1 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 1 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 2 S N 1.258 117.054 115.700 0.160 0.000 2.371 2 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 2 S C 1.867 176.471 174.600 0.007 0.000 1.029 2 S CA 1.477 59.736 58.200 0.098 0.000 0.978 2 S CB -0.036 63.223 63.200 0.099 0.000 0.833 2 S HN 0.408 nan 8.310 nan 0.000 0.466 3 Q N 0.895 120.695 119.800 -0.001 0.000 2.096 3 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 3 Q C 2.439 178.400 176.000 -0.065 0.000 0.982 3 Q CA 1.533 57.318 55.803 -0.030 0.000 0.850 3 Q CB -0.374 28.354 28.738 -0.017 0.000 0.901 3 Q HN 0.587 nan 8.270 nan 0.000 0.422 4 A N 1.100 123.874 122.820 -0.077 0.000 1.972 4 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 4 A C 1.771 179.278 177.584 -0.128 0.000 1.169 4 A CA 1.466 53.440 52.037 -0.106 0.000 0.635 4 A CB -0.414 18.511 19.000 -0.124 0.000 0.810 4 A HN 0.280 nan 8.150 nan 0.000 0.446 5 N N -0.279 118.338 118.700 -0.137 0.000 2.142 5 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 5 N C 1.625 177.076 175.510 -0.099 0.000 1.023 5 N CA 1.399 54.391 53.050 -0.097 0.000 0.852 5 N CB -0.470 37.981 38.487 -0.060 0.000 0.998 5 N HN 0.414 nan 8.380 nan 0.000 0.424 6 L N 1.098 122.236 121.223 -0.142 0.000 2.017 6 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 6 L C 1.982 178.645 176.870 -0.345 0.000 1.073 6 L CA 1.578 56.262 54.840 -0.259 0.000 0.745 6 L CB -0.689 41.256 42.059 -0.190 0.000 0.894 6 L HN 0.116 nan 8.230 nan 0.000 0.432 7 M N -1.222 118.241 119.600 -0.228 0.000 2.394 7 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 7 M C 2.310 178.489 176.300 -0.202 0.000 1.073 7 M CA 1.165 56.338 55.300 -0.212 0.000 1.111 7 M CB -0.288 32.236 32.600 -0.127 0.000 1.401 7 M HN 0.221 nan 8.290 nan 0.000 0.448 8 R N 0.890 121.293 120.500 -0.162 0.000 2.075 8 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 8 R C 2.100 178.312 176.300 -0.147 0.000 1.126 8 R CA 1.170 57.209 56.100 -0.102 0.000 0.963 8 R CB -0.201 30.080 30.300 -0.033 0.000 0.858 8 R HN 0.277 nan 8.270 nan 0.000 0.435 9 L N 1.446 122.483 121.223 -0.311 0.000 1.976 9 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 9 L C 1.859 178.268 176.870 -0.767 0.000 1.071 9 L CA 1.947 56.346 54.840 -0.735 0.000 0.746 9 L CB -0.502 40.842 42.059 -1.191 0.000 0.890 9 L HN 0.049 nan 8.230 nan 0.000 0.432 10 K N -0.716 119.180 120.400 -0.840 0.000 2.074 10 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 10 K C 2.352 178.663 176.600 -0.482 0.000 1.048 10 K CA 1.744 57.508 56.287 -0.871 0.000 0.926 10 K CB -0.486 31.661 32.500 -0.588 0.000 0.713 10 K HN 0.510 nan 8.250 nan 0.000 0.444 11 S N 1.224 116.759 115.700 -0.276 0.000 2.359 11 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 11 S C 1.576 176.106 174.600 -0.116 0.000 1.038 11 S CA 1.921 60.045 58.200 -0.126 0.000 1.051 11 S CB -0.344 62.801 63.200 -0.091 0.000 0.944 11 S HN 0.206 nan 8.310 nan 0.000 0.433 12 D N 1.106 121.413 120.400 -0.155 0.000 2.104 12 D HA -0.064 4.576 4.640 -0.000 0.000 0.194 12 D C 2.080 178.317 176.300 -0.105 0.000 0.994 12 D CA 1.312 55.257 54.000 -0.092 0.000 0.830 12 D CB -0.489 40.281 40.800 -0.050 0.000 0.959 12 D HN 0.406 nan 8.370 nan 0.000 0.452 13 L N -0.229 120.840 121.223 -0.257 0.000 1.973 13 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 13 L C 1.083 177.951 176.870 -0.004 0.000 1.073 13 L CA 0.642 55.356 54.840 -0.208 0.000 0.746 13 L CB -0.456 41.318 42.059 -0.474 0.000 0.891 13 L HN -0.080 nan 8.230 nan 0.000 0.433 21 P HA 0.398 nan 4.420 nan 0.000 0.255 21 P C 0.502 177.503 177.300 -0.498 0.000 1.427 21 P CA 1.122 64.050 63.100 -0.287 0.000 0.863 21 P CB -0.023 31.579 31.700 -0.163 0.000 1.444 22 G N 1.650 109.690 108.800 -1.267 0.000 2.756 22 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.678 22 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.678 22 G C -3.169 170.964 174.900 -1.278 0.000 1.349 22 G CA -0.858 43.397 45.100 -1.409 0.000 0.847 22 G HN 0.189 nan 8.290 nan 0.000 0.548 23 P HA 0.497 nan 4.420 nan 0.000 0.274 23 P C 0.289 177.426 177.300 -0.272 0.000 1.237 23 P CA 0.538 63.334 63.100 -0.505 0.000 0.793 23 P CB 1.290 32.676 31.700 -0.524 0.000 0.977 24 T N -3.222 111.253 114.554 -0.131 0.000 2.838 24 T HA 0.341 4.691 4.350 -0.000 0.000 0.292 24 T C 1.044 175.749 174.700 0.009 0.000 1.113 24 T CA -0.864 61.221 62.100 -0.025 0.000 1.008 24 T CB 1.640 70.490 68.868 -0.030 0.000 1.259 24 T HN 0.259 nan 8.240 nan 0.000 0.520 25 K N -0.067 120.355 120.400 0.036 0.000 2.074 25 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 25 K C 1.080 177.692 176.600 0.019 0.000 1.048 25 K CA 2.069 58.379 56.287 0.038 0.000 0.926 25 K CB -0.225 32.266 32.500 -0.015 0.000 0.713 25 K HN 0.567 nan 8.250 nan 0.000 0.444 26 D N -0.044 120.357 120.400 0.001 0.000 2.349 26 D HA -0.053 4.587 4.640 -0.000 0.000 0.215 26 D C -0.218 176.084 176.300 0.004 0.000 1.016 26 D CA 0.739 54.739 54.000 -0.000 0.000 0.870 26 D CB 0.274 41.070 40.800 -0.007 0.000 0.917 26 D HN 0.163 nan 8.370 nan 0.000 0.524 27 D N 0.423 120.823 120.400 -0.001 0.000 2.621 27 D HA 0.194 4.834 4.640 -0.000 0.000 0.274 27 D C -2.713 173.580 176.300 -0.013 0.000 1.215 27 D CA -1.895 52.106 54.000 0.002 0.000 0.810 27 D CB 1.360 42.166 40.800 0.010 0.000 1.248 27 D HN -0.131 nan 8.370 nan 0.000 0.517 28 P HA 0.429 nan 4.420 nan 0.000 0.276 28 P C -1.055 176.229 177.300 -0.028 0.000 1.261 28 P CA -0.846 62.245 63.100 -0.014 0.000 0.800 28 P CB 1.171 32.884 31.700 0.022 0.000 1.066 29 L N 0.096 121.292 121.223 -0.045 0.000 2.409 29 L HA 0.593 4.933 4.340 -0.000 0.000 0.262 29 L C -0.979 175.896 176.870 0.009 0.000 0.992 29 L CA -0.081 54.742 54.840 -0.027 0.000 0.817 29 L CB 2.123 44.129 42.059 -0.088 0.000 1.350 29 L HN 0.266 nan 8.230 nan 0.000 0.411 30 T N 3.065 117.650 114.554 0.051 0.000 2.792 30 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 30 T C -0.952 173.827 174.700 0.132 0.000 0.990 30 T CA -0.402 61.739 62.100 0.068 0.000 0.960 30 T CB 1.467 70.364 68.868 0.049 0.000 0.939 30 T HN 0.328 nan 8.240 nan 0.000 0.439 31 V N 3.785 123.778 119.914 0.132 0.000 2.417 31 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 31 V C 0.409 176.586 176.094 0.137 0.000 1.024 31 V CA -0.785 61.629 62.300 0.190 0.000 0.861 31 V CB 1.649 33.570 31.823 0.163 0.000 0.985 31 V HN 0.962 nan 8.190 nan 0.000 0.436 32 T N 6.951 121.588 114.554 0.138 0.000 2.806 32 T HA 0.651 5.001 4.350 -0.000 0.000 0.290 32 T C -0.273 174.457 174.700 0.050 0.000 0.966 32 T CA -0.170 61.976 62.100 0.076 0.000 1.060 32 T CB 0.581 69.479 68.868 0.051 0.000 0.927 32 T HN 0.348 nan 8.240 nan 0.000 0.485 33 L N 2.162 123.389 121.223 0.006 0.000 2.354 33 L HA 0.868 5.208 4.340 -0.000 0.000 0.269 33 L C 0.408 177.194 176.870 -0.141 0.000 1.005 33 L CA -0.898 53.881 54.840 -0.102 0.000 0.819 33 L CB 2.275 44.286 42.059 -0.080 0.000 1.311 33 L HN 0.831 nan 8.230 nan 0.000 0.423 34 G N 1.343 109.949 108.800 -0.324 0.000 2.768 34 G HA2 0.616 4.576 3.960 -0.000 0.000 0.297 34 G HA3 0.616 4.576 3.960 -0.000 0.000 0.297 34 G C -1.797 172.855 174.900 -0.413 0.000 1.430 34 G CA -0.354 44.614 45.100 -0.221 0.000 1.030 34 G HN 0.216 nan 8.290 nan 0.000 0.553 35 F N 0.683 120.560 119.950 -0.121 0.000 2.480 35 F HA 0.615 5.142 4.527 -0.000 0.000 0.329 35 F C 0.611 176.323 175.800 -0.146 0.000 1.091 35 F CA -0.585 57.317 58.000 -0.162 0.000 0.972 35 F CB 2.961 41.786 39.000 -0.291 0.000 1.150 35 F HN 0.238 nan 8.300 nan 0.000 0.467 36 T N 4.507 119.028 114.554 -0.055 0.000 2.893 36 T HA 0.299 4.649 4.350 -0.000 0.000 0.324 36 T C -0.786 173.813 174.700 -0.169 0.000 1.082 36 T CA -0.406 61.551 62.100 -0.238 0.000 0.983 36 T CB 0.503 68.938 68.868 -0.722 0.000 1.005 36 T HN 0.311 nan 8.240 nan 0.000 0.475 37 L N 4.207 125.432 121.223 0.002 0.000 2.315 37 L HA 0.296 4.636 4.340 -0.000 0.000 0.283 37 L C 1.220 178.201 176.870 0.185 0.000 1.089 37 L CA 0.518 55.436 54.840 0.129 0.000 0.833 37 L CB 0.539 42.686 42.059 0.146 0.000 1.170 37 L HN 0.612 nan 8.230 nan 0.000 0.442 38 Q N 2.007 121.859 119.800 0.086 0.000 2.297 38 Q HA 0.152 4.492 4.340 -0.000 0.000 0.203 38 Q C -0.355 175.511 176.000 -0.223 0.000 0.931 38 Q CA 0.563 56.353 55.803 -0.022 0.000 0.885 38 Q CB 0.595 29.314 28.738 -0.030 0.000 0.991 38 Q HN 0.697 nan 8.270 nan 0.000 0.498 39 D N -1.166 119.188 120.400 -0.078 0.000 2.706 39 D HA 0.276 4.916 4.640 -0.000 0.000 0.227 39 D C -1.698 174.700 176.300 0.163 0.000 1.233 39 D CA -0.427 53.480 54.000 -0.154 0.000 0.768 39 D CB 1.473 42.211 40.800 -0.103 0.000 1.490 39 D HN -0.078 nan 8.370 nan 0.000 0.458 40 I N 3.561 124.295 120.570 0.274 0.000 2.307 40 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 40 I C 1.274 177.542 176.117 0.251 0.000 1.021 40 I CA -0.559 60.850 61.300 0.182 0.000 1.224 40 I CB 1.608 39.616 38.000 0.014 0.000 1.376 40 I HN 0.272 nan 8.210 nan 0.000 0.470 41 V N 5.100 125.114 119.914 0.167 0.000 2.446 41 V HA 0.033 4.153 4.120 -0.000 0.000 0.244 41 V C 0.794 177.027 176.094 0.232 0.000 1.039 41 V CA 1.194 63.596 62.300 0.169 0.000 1.045 41 V CB -0.308 31.572 31.823 0.095 0.000 0.681 41 V HN 0.660 nan 8.190 nan 0.000 0.459 42 K N -0.459 120.050 120.400 0.182 0.000 2.523 42 K HA 0.670 4.990 4.320 -0.000 0.000 0.257 42 K C -1.730 174.905 176.600 0.058 0.000 0.932 42 K CA -0.322 56.072 56.287 0.178 0.000 0.812 42 K CB 2.313 34.876 32.500 0.103 0.000 1.326 42 K HN 0.168 nan 8.250 nan 0.000 0.433 43 A N 2.827 125.704 122.820 0.094 0.000 2.335 43 A HA 0.358 4.678 4.320 -0.000 0.000 0.304 43 A C -1.566 176.050 177.584 0.053 0.000 1.118 43 A CA -0.597 51.439 52.037 -0.001 0.000 0.757 43 A CB 1.223 20.184 19.000 -0.064 0.000 1.188 43 A HN 0.642 nan 8.150 nan 0.000 0.460 44 D N 2.446 122.849 120.400 0.005 0.000 2.441 44 D HA 0.306 4.946 4.640 -0.000 0.000 0.231 44 D C 1.043 177.341 176.300 -0.003 0.000 1.073 44 D CA 0.222 54.229 54.000 0.011 0.000 0.850 44 D CB 1.371 42.169 40.800 -0.003 0.000 1.062 44 D HN 0.415 nan 8.370 nan 0.000 0.524 45 S N 1.128 116.835 115.700 0.012 0.000 2.593 45 S HA -0.072 4.398 4.470 -0.000 0.000 0.217 45 S C 1.591 176.190 174.600 -0.002 0.000 0.966 45 S CA 0.348 58.550 58.200 0.002 0.000 0.914 45 S CB -0.046 63.162 63.200 0.013 0.000 0.776 45 S HN 0.319 nan 8.310 nan 0.000 0.523 46 S N 1.560 117.260 115.700 0.000 0.000 2.478 46 S HA -0.013 4.457 4.470 -0.000 0.000 0.222 46 S C 1.644 176.239 174.600 -0.009 0.000 1.008 46 S CA 0.794 58.993 58.200 -0.002 0.000 0.928 46 S CB -0.632 62.569 63.200 0.002 0.000 0.781 46 S HN 0.716 nan 8.310 nan 0.000 0.518 47 T N -2.289 112.255 114.554 -0.015 0.000 3.043 47 T HA 0.279 4.629 4.350 -0.000 0.000 0.272 47 T C 0.066 174.743 174.700 -0.038 0.000 0.990 47 T CA -0.219 61.867 62.100 -0.023 0.000 0.897 47 T CB -0.432 68.423 68.868 -0.022 0.000 1.111 47 T HN 0.184 nan 8.240 nan 0.000 0.529 48 N N 2.341 121.014 118.700 -0.045 0.000 2.696 48 N HA -0.129 4.611 4.740 -0.000 0.000 0.256 48 N C -0.965 174.474 175.510 -0.120 0.000 1.031 48 N CA 0.890 53.898 53.050 -0.070 0.000 0.730 48 N CB -1.224 37.229 38.487 -0.057 0.000 0.894 48 N HN 0.768 nan 8.380 nan 0.000 0.544 49 E N -0.615 119.511 120.200 -0.124 0.000 2.222 49 E HA 0.649 4.999 4.350 -0.000 0.000 0.267 49 E C -0.519 175.956 176.600 -0.208 0.000 0.884 49 E CA -0.866 55.427 56.400 -0.179 0.000 0.764 49 E CB 2.325 31.967 29.700 -0.097 0.000 1.169 49 E HN -0.046 nan 8.360 nan 0.000 0.413 50 V N 2.517 122.209 119.914 -0.370 0.000 2.735 50 V HA 0.280 4.400 4.120 -0.000 0.000 0.310 50 V C -1.084 174.945 176.094 -0.108 0.000 1.061 50 V CA -0.923 61.202 62.300 -0.291 0.000 0.913 50 V CB 2.174 33.744 31.823 -0.421 0.000 1.005 50 V HN 0.635 nan 8.190 nan 0.000 0.428 51 D N 4.443 124.851 120.400 0.014 0.000 2.256 51 D HA 0.617 5.257 4.640 -0.000 0.000 0.240 51 D C -0.547 175.848 176.300 0.158 0.000 1.062 51 D CA -0.082 53.992 54.000 0.122 0.000 0.832 51 D CB 1.851 42.701 40.800 0.082 0.000 1.135 51 D HN 0.271 nan 8.370 nan 0.000 0.484 52 L N 1.002 122.376 121.223 0.251 0.000 2.334 52 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 52 L C -0.342 176.673 176.870 0.241 0.000 1.013 52 L CA -1.257 53.736 54.840 0.254 0.000 0.816 52 L CB 1.902 44.142 42.059 0.302 0.000 1.278 52 L HN -0.020 nan 8.230 nan 0.000 0.431 53 V N 2.365 122.390 119.914 0.186 0.000 2.448 53 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 53 V C -0.949 175.235 176.094 0.150 0.000 1.025 53 V CA -0.530 61.813 62.300 0.073 0.000 0.859 53 V CB 1.261 33.088 31.823 0.005 0.000 0.988 53 V HN 0.710 nan 8.190 nan 0.000 0.431 54 Y N 3.578 123.900 120.300 0.036 0.000 2.689 54 Y HA 0.820 5.370 4.550 0.000 0.000 0.333 54 Y C -1.400 174.528 175.900 0.047 0.000 1.208 54 Y CA -1.998 56.095 58.100 -0.012 0.000 1.055 54 Y CB 1.408 39.885 38.460 0.028 0.000 1.304 54 Y HN 0.605 nan 8.280 nan 0.000 0.455 55 Y N -0.825 119.565 120.300 0.150 0.000 2.485 55 Y HA 0.712 5.262 4.550 -0.000 0.000 0.345 55 Y C -0.751 175.184 175.900 0.059 0.000 0.998 55 Y CA -1.603 56.509 58.100 0.020 0.000 1.059 55 Y CB 2.046 40.456 38.460 -0.085 0.000 1.234 55 Y HN 0.794 nan 8.280 nan 0.000 0.461 56 E N 3.009 123.264 120.200 0.092 0.000 2.102 56 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 56 E C -1.246 175.212 176.600 -0.236 0.000 0.894 56 E CA -0.742 55.493 56.400 -0.275 0.000 0.746 56 E CB 1.073 30.614 29.700 -0.265 0.000 1.129 56 E HN 0.840 nan 8.360 nan 0.000 0.416 57 Q N 3.925 123.591 119.800 -0.224 0.000 2.295 57 Q HA 0.116 4.456 4.340 -0.000 0.000 0.259 57 Q C -0.921 175.015 176.000 -0.107 0.000 0.976 57 Q CA -0.025 55.705 55.803 -0.122 0.000 0.923 57 Q CB 0.851 29.552 28.738 -0.061 0.000 1.185 57 Q HN 0.539 nan 8.270 nan 0.000 0.410 58 Q N 3.898 123.706 119.800 0.013 0.000 2.333 58 Q HA 0.535 4.875 4.340 -0.000 0.000 0.267 58 Q C -1.183 174.951 176.000 0.224 0.000 1.012 58 Q CA -0.644 55.271 55.803 0.186 0.000 0.824 58 Q CB 2.261 31.238 28.738 0.398 0.000 1.290 58 Q HN 0.548 nan 8.270 nan 0.000 0.449 59 R N 1.782 122.434 120.500 0.253 0.000 2.628 59 R HA 0.723 5.063 4.340 -0.000 0.000 0.288 59 R C -1.328 175.170 176.300 0.330 0.000 0.980 59 R CA -0.831 55.337 56.100 0.113 0.000 0.891 59 R CB 1.533 31.841 30.300 0.014 0.000 1.188 59 R HN 0.738 nan 8.270 nan 0.000 0.450 60 W N 0.640 121.959 121.300 0.032 0.000 2.959 60 W HA 0.618 5.278 4.660 -0.000 0.000 0.358 60 W C -1.893 174.620 176.519 -0.011 0.000 1.228 60 W CA -1.104 56.260 57.345 0.032 0.000 1.183 60 W CB 1.343 30.866 29.460 0.104 0.000 1.467 60 W HN 0.424 nan 8.180 nan 0.000 0.578 61 K N 1.841 122.327 120.400 0.143 0.000 2.501 61 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 61 K C -1.956 174.650 176.600 0.011 0.000 0.934 61 K CA -0.660 55.613 56.287 -0.024 0.000 0.797 61 K CB 1.813 34.278 32.500 -0.059 0.000 1.270 61 K HN 0.753 nan 8.250 nan 0.000 0.431 62 L N 3.292 124.477 121.223 -0.063 0.000 2.381 62 L HA 0.367 4.707 4.340 -0.000 0.000 0.268 62 L C 0.574 177.381 176.870 -0.105 0.000 0.997 62 L CA -1.007 53.746 54.840 -0.145 0.000 0.818 62 L CB 1.899 43.787 42.059 -0.286 0.000 1.310 62 L HN 0.656 nan 8.230 nan 0.000 0.416 63 N N 0.140 118.787 118.700 -0.088 0.000 2.396 63 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 63 N C 1.698 177.203 175.510 -0.009 0.000 1.028 63 N CA 1.138 54.165 53.050 -0.039 0.000 0.893 63 N CB 0.043 38.519 38.487 -0.018 0.000 0.967 63 N HN 0.684 nan 8.380 nan 0.000 0.440 64 S N -0.125 115.556 115.700 -0.031 0.000 2.507 64 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 64 S C 1.376 176.023 174.600 0.078 0.000 0.988 64 S CA 0.582 58.799 58.200 0.029 0.000 0.944 64 S CB -0.235 62.980 63.200 0.025 0.000 0.762 64 S HN 0.263 nan 8.310 nan 0.000 0.526 65 L N 0.081 121.346 121.223 0.071 0.000 2.959 65 L HA 0.443 4.783 4.340 -0.000 0.000 0.259 65 L C 0.219 177.218 176.870 0.216 0.000 1.185 65 L CA -0.212 54.728 54.840 0.166 0.000 0.998 65 L CB 0.006 42.159 42.059 0.157 0.000 1.337 65 L HN 0.243 nan 8.230 nan 0.000 0.555 66 M N 0.568 120.240 119.600 0.120 0.000 2.235 66 M HA 0.254 4.734 4.480 -0.000 0.000 0.351 66 M C -0.703 175.746 176.300 0.249 0.000 1.178 66 M CA 0.096 55.431 55.300 0.058 0.000 1.143 66 M CB 0.862 33.460 32.600 -0.004 0.000 1.530 66 M HN 0.157 nan 8.290 nan 0.000 0.461 67 W N 1.259 122.595 121.300 0.059 0.000 3.075 67 W HA 0.570 5.230 4.660 0.000 0.000 0.334 67 W C -1.901 174.703 176.519 0.141 0.000 1.243 67 W CA -1.093 56.297 57.345 0.075 0.000 1.170 67 W CB 0.534 29.941 29.460 -0.089 0.000 1.452 67 W HN 0.465 nan 8.180 nan 0.000 0.572 68 D N 2.059 122.701 120.400 0.403 0.000 2.359 68 D HA 0.402 5.042 4.640 -0.000 0.000 0.230 68 D C -1.540 174.981 176.300 0.369 0.000 1.118 68 D CA -2.370 51.764 54.000 0.222 0.000 0.844 68 D CB 2.050 42.953 40.800 0.172 0.000 1.059 68 D HN 0.026 nan 8.370 nan 0.000 0.493 69 P HA -0.135 nan 4.420 nan 0.000 0.216 69 P C 0.881 178.297 177.300 0.193 0.000 1.150 69 P CA 0.832 64.064 63.100 0.220 0.000 0.843 69 P CB 0.219 31.860 31.700 -0.100 0.000 0.787 70 N N -0.700 118.053 118.700 0.088 0.000 2.453 70 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 70 N C 1.304 176.833 175.510 0.033 0.000 1.041 70 N CA 0.830 53.910 53.050 0.050 0.000 0.900 70 N CB -0.344 38.151 38.487 0.014 0.000 0.961 70 N HN 0.226 nan 8.380 nan 0.000 0.443 71 E N -1.604 118.622 120.200 0.043 0.000 2.479 71 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 71 E C -0.303 176.034 176.600 -0.439 0.000 1.049 71 E CA 0.237 56.531 56.400 -0.177 0.000 0.870 71 E CB 0.294 29.853 29.700 -0.235 0.000 0.944 71 E HN 0.463 nan 8.360 nan 0.000 0.492 72 Y N -0.583 119.746 120.300 0.049 0.000 2.666 72 Y HA 0.282 4.832 4.550 -0.000 0.000 0.264 72 Y C 0.863 176.776 175.900 0.022 0.000 1.054 72 Y CA -0.273 57.825 58.100 -0.004 0.000 1.121 72 Y CB 1.309 39.732 38.460 -0.062 0.000 1.190 72 Y HN 0.017 nan 8.280 nan 0.000 0.587 73 G N 1.526 110.402 108.800 0.126 0.000 2.249 73 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.273 73 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.273 73 G C 0.400 175.381 174.900 0.136 0.000 1.036 73 G CA 0.749 45.934 45.100 0.142 0.000 0.824 73 G HN 0.804 nan 8.290 nan 0.000 0.504 74 N N -1.911 116.873 118.700 0.140 0.000 2.754 74 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 74 N C 0.338 175.945 175.510 0.163 0.000 1.093 74 N CA 0.592 53.716 53.050 0.122 0.000 0.699 74 N CB -0.841 37.689 38.487 0.072 0.000 1.016 74 N HN 0.711 nan 8.380 nan 0.000 0.552 75 I N 0.894 121.608 120.570 0.240 0.000 2.452 75 I HA 0.041 4.211 4.170 -0.000 0.000 0.287 75 I C 1.840 178.248 176.117 0.484 0.000 1.079 75 I CA 0.215 61.689 61.300 0.290 0.000 1.387 75 I CB 1.066 39.184 38.000 0.197 0.000 1.404 75 I HN 0.262 nan 8.210 nan 0.000 0.522 76 T N 0.256 115.040 114.554 0.382 0.000 3.014 76 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 76 T C -0.060 174.923 174.700 0.472 0.000 1.060 76 T CA -0.013 62.310 62.100 0.373 0.000 1.040 76 T CB -0.159 68.843 68.868 0.223 0.000 0.971 76 T HN 0.721 nan 8.240 nan 0.000 0.497 77 D N 0.486 121.198 120.400 0.520 0.000 2.725 77 D HA 0.543 5.183 4.640 -0.000 0.000 0.292 77 D C -1.146 175.404 176.300 0.416 0.000 1.288 77 D CA -1.124 53.139 54.000 0.438 0.000 0.784 77 D CB 0.504 41.389 40.800 0.142 0.000 1.308 77 D HN 0.302 nan 8.370 nan 0.000 0.429 78 F N -3.074 116.974 119.950 0.163 0.000 2.688 78 F HA 0.685 5.212 4.527 -0.000 0.000 0.308 78 F C -1.087 174.756 175.800 0.071 0.000 1.117 78 F CA -1.340 56.699 58.000 0.065 0.000 0.976 78 F CB 1.225 40.210 39.000 -0.026 0.000 1.291 78 F HN 0.307 nan 8.300 nan 0.000 0.439 79 R N 1.237 121.852 120.500 0.191 0.000 2.459 79 R HA 0.772 5.112 4.340 -0.000 0.000 0.281 79 R C -0.734 175.731 176.300 0.275 0.000 1.050 79 R CA -0.564 55.610 56.100 0.123 0.000 1.055 79 R CB 1.192 31.542 30.300 0.083 0.000 1.045 79 R HN 0.940 nan 8.270 nan 0.000 0.495 80 T N -0.916 113.753 114.554 0.191 0.000 2.821 80 T HA 0.195 4.545 4.350 -0.000 0.000 0.306 80 T C -0.895 173.845 174.700 0.066 0.000 1.313 80 T CA -0.470 61.766 62.100 0.228 0.000 1.012 80 T CB 1.584 70.736 68.868 0.472 0.000 1.298 80 T HN 0.584 nan 8.240 nan 0.000 0.502 81 S N 1.158 116.866 115.700 0.013 0.000 2.560 81 S HA 0.426 4.896 4.470 -0.000 0.000 0.284 81 S C 1.627 176.146 174.600 -0.136 0.000 1.327 81 S CA 0.236 58.405 58.200 -0.053 0.000 1.055 81 S CB 0.350 63.514 63.200 -0.060 0.000 0.868 81 S HN 0.889 nan 8.310 nan 0.000 0.506 82 A N 4.519 127.216 122.820 -0.205 0.000 2.019 82 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 82 A C 2.263 179.700 177.584 -0.246 0.000 1.164 82 A CA 1.680 53.502 52.037 -0.357 0.000 0.644 82 A CB -1.059 17.531 19.000 -0.682 0.000 0.805 82 A HN 1.118 nan 8.150 nan 0.000 0.449 83 A N -0.010 122.704 122.820 -0.178 0.000 2.015 83 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 83 A C 1.466 178.953 177.584 -0.163 0.000 1.163 83 A CA 1.575 53.527 52.037 -0.141 0.000 0.646 83 A CB -0.346 18.595 19.000 -0.100 0.000 0.806 83 A HN 0.428 nan 8.150 nan 0.000 0.448 84 D N -0.333 119.925 120.400 -0.237 0.000 2.363 84 D HA 0.131 4.771 4.640 -0.000 0.000 0.220 84 D C 0.755 176.755 176.300 -0.500 0.000 0.994 84 D CA 0.668 54.417 54.000 -0.417 0.000 0.890 84 D CB -0.064 40.371 40.800 -0.609 0.000 0.906 84 D HN 0.738 nan 8.370 nan 0.000 0.530 85 I N -4.825 115.605 120.570 -0.234 0.000 3.042 85 I HA 0.492 4.662 4.170 -0.000 0.000 0.310 85 I C -0.878 175.318 176.117 0.132 0.000 1.117 85 I CA -1.549 59.747 61.300 -0.007 0.000 1.003 85 I CB 1.822 39.881 38.000 0.098 0.000 1.228 85 I HN -0.255 nan 8.210 nan 0.000 0.443 86 W N 4.024 125.405 121.300 0.135 0.000 2.253 86 W HA 0.505 5.165 4.660 -0.000 0.000 0.322 86 W C -0.244 176.326 176.519 0.085 0.000 1.342 86 W CA 0.664 58.093 57.345 0.141 0.000 1.218 86 W CB 0.895 30.547 29.460 0.319 0.000 1.205 86 W HN 0.762 nan 8.180 nan 0.000 0.551 87 T N 4.921 118.963 114.554 -0.854 0.000 2.907 87 T HA 0.601 4.951 4.350 -0.000 0.000 0.292 87 T C -2.639 170.988 174.700 -1.788 0.000 1.043 87 T CA -2.214 59.251 62.100 -1.057 0.000 1.003 87 T CB 1.789 70.350 68.868 -0.510 0.000 1.084 87 T HN 0.304 nan 8.240 nan 0.000 0.483 88 P HA 0.260 nan 4.420 nan 0.000 0.278 88 P C -0.453 176.619 177.300 -0.379 0.000 1.238 88 P CA -0.272 62.284 63.100 -0.907 0.000 0.794 88 P CB 0.621 32.034 31.700 -0.479 0.000 0.955 89 D N 2.421 122.752 120.400 -0.115 0.000 3.085 89 D HA 0.052 4.692 4.640 -0.000 0.000 0.243 89 D C 0.073 176.456 176.300 0.138 0.000 1.232 89 D CA -0.314 53.702 54.000 0.028 0.000 0.913 89 D CB -0.523 40.350 40.800 0.121 0.000 1.108 89 D HN 0.071 nan 8.370 nan 0.000 0.468 90 I N 1.581 122.222 120.570 0.118 0.000 2.505 90 I HA 0.078 4.248 4.170 -0.000 0.000 0.287 90 I C 0.519 176.804 176.117 0.280 0.000 1.104 90 I CA 0.256 61.686 61.300 0.217 0.000 1.387 90 I CB 0.014 38.130 38.000 0.194 0.000 1.404 90 I HN 0.018 nan 8.210 nan 0.000 0.528 91 T N 5.315 120.069 114.554 0.333 0.000 2.887 91 T HA 0.651 5.001 4.350 -0.000 0.000 0.288 91 T C 0.097 174.960 174.700 0.271 0.000 1.021 91 T CA -0.621 61.655 62.100 0.294 0.000 1.000 91 T CB 2.073 71.111 68.868 0.283 0.000 1.034 91 T HN 0.662 nan 8.240 nan 0.000 0.467 92 A N 1.370 124.256 122.820 0.109 0.000 2.401 92 A HA 0.415 4.735 4.320 -0.000 0.000 0.259 92 A C 0.475 178.052 177.584 -0.012 0.000 1.103 92 A CA -0.339 51.532 52.037 -0.277 0.000 0.789 92 A CB -0.066 18.716 19.000 -0.362 0.000 1.035 92 A HN 1.016 nan 8.150 nan 0.000 0.491 93 Y N 2.636 122.857 120.300 -0.133 0.000 2.286 93 Y HA -0.061 4.489 4.550 -0.000 0.000 0.293 93 Y C 1.909 177.853 175.900 0.073 0.000 1.124 93 Y CA 2.101 60.238 58.100 0.062 0.000 1.178 93 Y CB 0.276 38.746 38.460 0.017 0.000 1.010 93 Y HN 0.599 nan 8.280 nan 0.000 0.536 94 S N -0.253 115.481 115.700 0.056 0.000 2.624 94 S HA 0.252 4.722 4.470 -0.000 0.000 0.246 94 S C 0.166 174.810 174.600 0.074 0.000 1.072 94 S CA -0.228 58.001 58.200 0.047 0.000 1.045 94 S CB -0.808 62.498 63.200 0.176 0.000 0.851 94 S HN 0.330 nan 8.310 nan 0.000 0.480 95 S N 1.353 117.069 115.700 0.028 0.000 2.572 95 S HA 0.286 4.756 4.470 -0.000 0.000 0.279 95 S C 1.054 175.665 174.600 0.019 0.000 1.341 95 S CA 0.219 58.453 58.200 0.057 0.000 1.043 95 S CB 0.896 64.114 63.200 0.030 0.000 0.887 95 S HN 0.565 nan 8.310 nan 0.000 0.516 96 T N -0.718 113.855 114.554 0.032 0.000 3.001 96 T HA 0.327 4.677 4.350 -0.000 0.000 0.251 96 T C 0.462 175.159 174.700 -0.004 0.000 1.040 96 T CA -0.495 61.605 62.100 0.000 0.000 0.985 96 T CB -0.056 68.809 68.868 -0.006 0.000 1.011 96 T HN 0.634 nan 8.240 nan 0.000 0.509 97 R N 1.204 121.709 120.500 0.009 0.000 2.808 97 R HA 0.558 4.898 4.340 -0.000 0.000 0.272 97 R C -3.289 173.011 176.300 -0.000 0.000 0.995 97 R CA -2.237 53.864 56.100 0.001 0.000 0.917 97 R CB -0.021 30.286 30.300 0.013 0.000 1.217 97 R HN 0.048 nan 8.270 nan 0.000 0.471 98 P HA 0.050 nan 4.420 nan 0.000 0.266 98 P C -0.104 177.202 177.300 0.010 0.000 1.195 98 P CA -0.321 62.769 63.100 -0.017 0.000 0.768 98 P CB 0.442 32.126 31.700 -0.028 0.000 0.838 99 V N 3.699 123.627 119.914 0.023 0.000 2.673 99 V HA -0.057 4.063 4.120 -0.000 0.000 0.303 99 V C 0.693 176.798 176.094 0.017 0.000 1.046 99 V CA 0.561 62.887 62.300 0.045 0.000 1.126 99 V CB 0.023 31.892 31.823 0.076 0.000 0.934 99 V HN 0.504 nan 8.190 nan 0.000 0.487 100 Q N 3.188 122.993 119.800 0.007 0.000 2.340 100 Q HA 0.430 4.770 4.340 -0.000 0.000 0.259 100 Q C -0.867 175.115 176.000 -0.030 0.000 0.964 100 Q CA -0.531 55.267 55.803 -0.009 0.000 0.900 100 Q CB 1.984 30.716 28.738 -0.009 0.000 1.228 100 Q HN 0.606 nan 8.270 nan 0.000 0.449 101 V N 5.129 125.030 119.914 -0.022 0.000 2.488 101 V HA 0.075 4.195 4.120 -0.000 0.000 0.277 101 V C 0.785 176.857 176.094 -0.038 0.000 1.046 101 V CA 0.232 62.514 62.300 -0.030 0.000 0.986 101 V CB 0.814 32.637 31.823 0.000 0.000 0.989 101 V HN 0.799 nan 8.190 nan 0.000 0.475 102 L N 3.931 125.118 121.223 -0.060 0.000 2.766 102 L HA 0.257 4.597 4.340 -0.000 0.000 0.242 102 L C 0.770 177.607 176.870 -0.055 0.000 1.136 102 L CA 0.175 54.981 54.840 -0.056 0.000 0.933 102 L CB 0.418 42.436 42.059 -0.068 0.000 1.241 102 L HN 0.767 nan 8.230 nan 0.000 0.522 103 S N -1.564 114.101 115.700 -0.058 0.000 2.599 103 S HA 0.677 5.147 4.470 -0.000 0.000 0.287 103 S C -2.842 171.748 174.600 -0.017 0.000 1.105 103 S CA -1.586 56.578 58.200 -0.059 0.000 0.899 103 S CB 1.692 64.824 63.200 -0.113 0.000 1.100 103 S HN -0.247 nan 8.310 nan 0.000 0.482 104 P HA 0.116 nan 4.420 nan 0.000 0.265 104 P C -0.840 176.526 177.300 0.110 0.000 1.187 104 P CA 0.143 63.264 63.100 0.036 0.000 0.766 104 P CB 0.035 31.750 31.700 0.025 0.000 0.820 105 Q N 2.308 122.191 119.800 0.139 0.000 3.150 105 Q HA 0.340 4.680 4.340 -0.000 0.000 0.297 105 Q C -0.238 175.862 176.000 0.167 0.000 1.382 105 Q CA 0.085 56.038 55.803 0.251 0.000 1.059 105 Q CB -0.335 28.487 28.738 0.139 0.000 1.559 105 Q HN 0.446 nan 8.270 nan 0.000 0.548 106 I N 0.488 121.211 120.570 0.254 0.000 2.545 106 I HA 0.680 4.850 4.170 -0.000 0.000 0.292 106 I C -0.452 175.793 176.117 0.213 0.000 1.040 106 I CA -0.955 60.425 61.300 0.133 0.000 1.068 106 I CB 1.942 39.996 38.000 0.090 0.000 1.251 106 I HN 0.262 nan 8.210 nan 0.000 0.424 107 A N 5.352 128.215 122.820 0.072 0.000 2.387 107 A HA 0.922 5.242 4.320 -0.000 0.000 0.303 107 A C -1.134 176.438 177.584 -0.020 0.000 1.145 107 A CA -0.607 51.472 52.037 0.071 0.000 0.801 107 A CB 1.828 20.781 19.000 -0.079 0.000 1.342 107 A HN 0.394 nan 8.150 nan 0.000 0.440 108 V N 0.804 120.667 119.914 -0.085 0.000 2.487 108 V HA 0.493 4.613 4.120 -0.000 0.000 0.298 108 V C -0.612 175.319 176.094 -0.272 0.000 1.028 108 V CA -0.476 61.728 62.300 -0.160 0.000 0.860 108 V CB 1.448 33.209 31.823 -0.104 0.000 0.991 108 V HN 0.647 nan 8.190 nan 0.000 0.427 109 V N 3.749 123.407 119.914 -0.427 0.000 2.459 109 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 109 V C 0.265 176.212 176.094 -0.245 0.000 1.029 109 V CA -0.285 61.769 62.300 -0.410 0.000 0.874 109 V CB 2.006 33.488 31.823 -0.568 0.000 0.985 109 V HN 0.936 nan 8.190 nan 0.000 0.438 110 T N 1.970 116.389 114.554 -0.225 0.000 2.940 110 T HA 0.320 4.670 4.350 -0.000 0.000 0.288 110 T C 1.048 175.283 174.700 -0.774 0.000 1.033 110 T CA -0.123 61.794 62.100 -0.305 0.000 1.033 110 T CB 1.279 69.952 68.868 -0.325 0.000 1.079 110 T HN 0.994 nan 8.240 nan 0.000 0.496 111 H N 0.739 119.101 119.070 -1.179 0.000 2.489 111 H HA -0.081 4.475 4.556 -0.000 0.000 0.295 111 H C 1.450 176.184 175.328 -0.990 0.000 1.082 111 H CA 1.822 56.635 56.048 -2.059 0.000 1.295 111 H CB -0.150 28.630 29.762 -1.638 0.000 1.380 111 H HN 0.565 nan 8.280 nan 0.000 0.548 112 D N 0.056 119.814 120.400 -1.069 0.000 2.363 112 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 112 D C 1.570 177.651 176.300 -0.365 0.000 1.020 112 D CA 0.653 54.302 54.000 -0.584 0.000 0.892 112 D CB -0.551 39.925 40.800 -0.539 0.000 0.900 112 D HN 0.706 nan 8.370 nan 0.000 0.531 113 G N 0.323 108.902 108.800 -0.368 0.000 2.157 113 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.239 113 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.239 113 G C 0.257 175.031 174.900 -0.210 0.000 0.982 113 G CA 0.309 45.292 45.100 -0.195 0.000 0.650 113 G HN 0.741 nan 8.290 nan 0.000 0.527 114 S N -0.594 114.935 115.700 -0.284 0.000 2.562 114 S HA 0.776 5.246 4.470 -0.000 0.000 0.275 114 S C 0.034 174.401 174.600 -0.389 0.000 1.281 114 S CA -0.338 57.677 58.200 -0.308 0.000 1.045 114 S CB 2.847 65.883 63.200 -0.274 0.000 0.962 114 S HN 1.021 nan 8.310 nan 0.000 0.503 115 V N 3.504 123.056 119.914 -0.603 0.000 2.769 115 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 115 V C -0.297 175.346 176.094 -0.752 0.000 1.061 115 V CA -0.822 61.019 62.300 -0.766 0.000 0.931 115 V CB 1.803 32.877 31.823 -1.248 0.000 1.010 115 V HN 1.036 nan 8.190 nan 0.000 0.433 116 M N 4.333 123.642 119.600 -0.485 0.000 2.326 116 M HA 0.699 5.179 4.480 -0.000 0.000 0.292 116 M C -2.390 173.877 176.300 -0.055 0.000 1.081 116 M CA -0.474 54.660 55.300 -0.276 0.000 0.919 116 M CB 2.024 34.526 32.600 -0.164 0.000 1.634 116 M HN 0.654 nan 8.290 nan 0.000 0.451 117 F N 6.398 126.275 119.950 -0.121 0.000 2.557 117 F HA 0.630 5.157 4.527 -0.000 0.000 0.316 117 F C -1.749 174.061 175.800 0.017 0.000 1.141 117 F CA -1.014 56.985 58.000 -0.002 0.000 0.922 117 F CB 1.417 40.513 39.000 0.159 0.000 1.194 117 F HN 0.496 nan 8.300 nan 0.000 0.443 118 I N 8.068 128.377 120.570 -0.436 0.000 2.833 118 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 118 I C -2.468 173.324 176.117 -0.542 0.000 1.287 118 I CA -1.617 59.446 61.300 -0.395 0.000 1.046 118 I CB 0.865 38.730 38.000 -0.225 0.000 1.612 118 I HN 0.299 nan 8.210 nan 0.000 0.585 119 P HA 0.208 nan 4.420 nan 0.000 0.276 119 P C -0.300 176.860 177.300 -0.232 0.000 1.235 119 P CA -0.034 62.752 63.100 -0.523 0.000 0.772 119 P CB 1.471 32.851 31.700 -0.532 0.000 0.871 120 A N 4.203 126.919 122.820 -0.174 0.000 2.309 120 A HA 0.472 4.792 4.320 -0.000 0.000 0.298 120 A C -0.062 177.401 177.584 -0.201 0.000 1.165 120 A CA -0.330 51.638 52.037 -0.115 0.000 0.821 120 A CB 0.474 19.445 19.000 -0.049 0.000 1.102 120 A HN 0.592 nan 8.150 nan 0.000 0.500 121 Q N 0.622 120.191 119.800 -0.385 0.000 2.379 121 Q HA 0.490 4.830 4.340 -0.000 0.000 0.278 121 Q C -0.859 174.896 176.000 -0.407 0.000 1.068 121 Q CA -0.788 54.781 55.803 -0.389 0.000 0.816 121 Q CB 2.886 31.367 28.738 -0.429 0.000 1.387 121 Q HN 0.789 nan 8.270 nan 0.000 0.413 122 R N 1.750 122.149 120.500 -0.168 0.000 2.393 122 R HA 0.602 4.942 4.340 -0.000 0.000 0.310 122 R C -1.661 174.669 176.300 0.050 0.000 0.968 122 R CA -0.563 55.506 56.100 -0.052 0.000 0.867 122 R CB 0.791 31.083 30.300 -0.013 0.000 1.124 122 R HN 0.558 nan 8.270 nan 0.000 0.450 123 L N 2.885 124.215 121.223 0.178 0.000 2.409 123 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 123 L C -1.288 175.743 176.870 0.269 0.000 0.980 123 L CA -0.007 54.990 54.840 0.262 0.000 0.826 123 L CB 2.456 44.784 42.059 0.449 0.000 1.268 123 L HN 0.579 nan 8.230 nan 0.000 0.407 124 S N 5.416 121.235 115.700 0.199 0.000 2.452 124 S HA 0.691 5.161 4.470 -0.000 0.000 0.284 124 S C -0.668 174.073 174.600 0.236 0.000 1.171 124 S CA -0.318 57.985 58.200 0.173 0.000 1.064 124 S CB 0.098 63.342 63.200 0.073 0.000 0.967 124 S HN 0.501 nan 8.310 nan 0.000 0.484 125 F N 0.520 120.476 119.950 0.008 0.000 2.620 125 F HA 0.697 5.224 4.527 -0.000 0.000 0.320 125 F C -0.611 175.185 175.800 -0.008 0.000 1.069 125 F CA -1.688 56.305 58.000 -0.011 0.000 0.953 125 F CB 0.986 39.969 39.000 -0.028 0.000 1.322 125 F HN 0.244 nan 8.300 nan 0.000 0.479 126 M N 3.174 122.734 119.600 -0.068 0.000 2.307 126 M HA 0.316 4.796 4.480 -0.000 0.000 0.346 126 M C -0.821 175.305 176.300 -0.289 0.000 1.552 126 M CA 0.126 55.340 55.300 -0.144 0.000 1.116 126 M CB 0.346 32.948 32.600 0.003 0.000 1.889 126 M HN 0.717 nan 8.290 nan 0.000 0.460 127 c N 4.014 122.404 118.600 -0.351 0.000 2.947 127 c HA 0.295 4.865 4.570 -0.000 0.000 0.401 127 c C -1.235 172.764 174.090 -0.151 0.000 1.019 127 c CA -1.008 55.139 56.329 -0.303 0.000 1.230 127 c CB 1.232 43.343 42.510 -0.665 0.000 1.644 127 c HN 0.876 nan 8.230 nan 0.000 0.523 128 D N 6.910 127.271 120.400 -0.065 0.000 2.365 128 D HA 0.359 4.999 4.640 -0.000 0.000 0.237 128 D C -1.196 175.082 176.300 -0.036 0.000 1.190 128 D CA -1.781 52.193 54.000 -0.044 0.000 0.867 128 D CB 1.399 42.180 40.800 -0.031 0.000 1.050 128 D HN 0.550 nan 8.370 nan 0.000 0.491 129 P HA 0.039 nan 4.420 nan 0.000 0.255 129 P C -0.231 177.012 177.300 -0.096 0.000 1.301 129 P CA -0.230 62.839 63.100 -0.053 0.000 0.817 129 P CB -0.212 31.498 31.700 0.017 0.000 1.259 130 T N 0.796 115.307 114.554 -0.071 0.000 2.866 130 T HA 0.288 4.638 4.350 -0.000 0.000 0.293 130 T C 1.512 176.154 174.700 -0.096 0.000 1.005 130 T CA 1.424 63.486 62.100 -0.064 0.000 1.162 130 T CB -0.145 68.696 68.868 -0.045 0.000 0.968 130 T HN 0.382 nan 8.240 nan 0.000 0.530 131 G N 1.957 110.709 108.800 -0.080 0.000 2.176 131 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 131 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 131 G C 0.994 175.824 174.900 -0.117 0.000 0.986 131 G CA 0.128 45.175 45.100 -0.090 0.000 0.643 131 G HN 0.685 nan 8.290 nan 0.000 0.522 132 V N 1.791 121.623 119.914 -0.135 0.000 2.759 132 V HA 0.027 4.147 4.120 -0.000 0.000 0.256 132 V C 2.172 178.266 176.094 -0.000 0.000 1.080 132 V CA 2.808 65.027 62.300 -0.135 0.000 1.101 132 V CB -0.125 31.628 31.823 -0.117 0.000 0.698 132 V HN 0.661 nan 8.190 nan 0.000 0.477 133 D N -0.224 120.182 120.400 0.009 0.000 2.325 133 D HA 0.068 4.708 4.640 -0.000 0.000 0.234 133 D C 0.760 177.062 176.300 0.002 0.000 1.122 133 D CA 0.637 54.651 54.000 0.023 0.000 0.850 133 D CB -0.235 40.581 40.800 0.027 0.000 0.921 133 D HN 0.572 nan 8.370 nan 0.000 0.513 134 S N -1.634 114.056 115.700 -0.016 0.000 2.759 134 S HA 0.351 4.821 4.470 -0.000 0.000 0.310 134 S C 0.840 175.428 174.600 -0.020 0.000 1.123 134 S CA -0.852 57.336 58.200 -0.020 0.000 0.959 134 S CB 2.018 65.200 63.200 -0.029 0.000 1.172 134 S HN -0.038 nan 8.310 nan 0.000 0.539 135 E N 0.345 120.534 120.200 -0.018 0.000 2.216 135 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 135 E C 1.747 178.332 176.600 -0.024 0.000 0.988 135 E CA 1.099 57.490 56.400 -0.015 0.000 0.834 135 E CB -0.050 29.643 29.700 -0.011 0.000 0.772 135 E HN 0.867 nan 8.360 nan 0.000 0.479 136 E N -0.303 119.877 120.200 -0.034 0.000 2.274 136 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 136 E C 1.081 177.640 176.600 -0.069 0.000 0.996 136 E CA 0.687 57.061 56.400 -0.043 0.000 0.840 136 E CB -0.115 29.559 29.700 -0.043 0.000 0.772 136 E HN 0.177 nan 8.360 nan 0.000 0.491 137 G N 0.775 109.521 108.800 -0.091 0.000 2.698 137 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.233 137 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.233 137 G C -0.198 174.553 174.900 -0.248 0.000 1.352 137 G CA -0.290 44.709 45.100 -0.169 0.000 0.879 137 G HN 0.896 nan 8.290 nan 0.000 0.567 138 A N -1.166 121.368 122.820 -0.476 0.000 2.355 138 A HA 0.918 5.238 4.320 -0.000 0.000 0.324 138 A C 0.079 177.432 177.584 -0.384 0.000 1.117 138 A CA 0.549 52.298 52.037 -0.479 0.000 0.785 138 A CB 1.848 20.450 19.000 -0.664 0.000 1.254 138 A HN 1.548 nan 8.150 nan 0.000 0.453 139 T N 0.971 115.442 114.554 -0.138 0.000 2.792 139 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 139 T C -0.701 174.063 174.700 0.107 0.000 0.990 139 T CA -0.169 61.944 62.100 0.022 0.000 0.960 139 T CB 0.610 69.486 68.868 0.013 0.000 0.939 139 T HN 0.741 nan 8.240 nan 0.000 0.439 140 c N 2.191 120.935 118.600 0.240 0.000 2.971 140 c HA 1.009 5.579 4.570 -0.000 0.000 0.310 140 c C -0.000 174.233 174.090 0.239 0.000 1.285 140 c CA -0.647 55.842 56.329 0.267 0.000 1.593 140 c CB 1.410 44.150 42.510 0.382 0.000 2.076 140 c HN 1.061 nan 8.230 nan 0.000 0.472 141 A N 0.443 123.406 122.820 0.238 0.000 2.498 141 A HA 0.906 5.226 4.320 -0.000 0.000 0.298 141 A C -1.527 176.098 177.584 0.068 0.000 1.075 141 A CA -0.494 51.604 52.037 0.102 0.000 0.714 141 A CB 1.666 20.697 19.000 0.051 0.000 1.299 141 A HN 1.413 nan 8.150 nan 0.000 0.407 142 V N 2.421 122.244 119.914 -0.152 0.000 2.752 142 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 142 V C -1.054 174.840 176.094 -0.335 0.000 1.133 142 V CA -0.654 61.465 62.300 -0.301 0.000 0.919 142 V CB 1.891 33.273 31.823 -0.736 0.000 1.026 142 V HN 1.103 nan 8.190 nan 0.000 0.429 143 K N 5.244 125.482 120.400 -0.271 0.000 2.123 143 K HA 0.732 5.052 4.320 -0.000 0.000 0.259 143 K C -1.616 174.804 176.600 -0.300 0.000 0.960 143 K CA -0.516 55.680 56.287 -0.153 0.000 0.872 143 K CB 1.981 34.447 32.500 -0.057 0.000 1.079 143 K HN 0.422 nan 8.250 nan 0.000 0.440 144 F N 0.124 120.114 119.950 0.067 0.000 2.529 144 F HA 0.602 5.129 4.527 -0.000 0.000 0.320 144 F C 0.386 176.287 175.800 0.169 0.000 1.118 144 F CA -0.419 57.675 58.000 0.157 0.000 0.915 144 F CB 2.795 41.943 39.000 0.247 0.000 1.161 144 F HN 0.887 nan 8.300 nan 0.000 0.445 145 G N 0.321 109.323 108.800 0.337 0.000 2.623 145 G HA2 0.408 4.368 3.960 -0.000 0.000 0.290 145 G HA3 0.408 4.368 3.960 -0.000 0.000 0.290 145 G C -1.621 173.449 174.900 0.283 0.000 1.437 145 G CA -0.930 44.328 45.100 0.263 0.000 0.798 145 G HN 0.572 nan 8.290 nan 0.000 0.488 146 S N -0.131 115.731 115.700 0.269 0.000 2.533 146 S HA 0.076 4.546 4.470 -0.000 0.000 0.282 146 S C 1.057 175.864 174.600 0.345 0.000 1.304 146 S CA -0.224 58.169 58.200 0.321 0.000 1.063 146 S CB 0.194 63.608 63.200 0.357 0.000 0.881 146 S HN 0.570 nan 8.310 nan 0.000 0.493 147 W N 4.737 126.120 121.300 0.139 0.000 2.409 147 W HA -0.067 4.593 4.660 0.000 0.000 0.299 147 W C 1.368 177.929 176.519 0.070 0.000 1.203 147 W CA 1.785 59.161 57.345 0.052 0.000 1.298 147 W CB -0.083 29.381 29.460 0.007 0.000 1.127 147 W HN 0.736 nan 8.180 nan 0.000 0.528 148 V N -3.212 116.833 119.914 0.219 0.000 3.605 148 V HA 0.223 4.343 4.120 -0.000 0.000 0.284 148 V C -0.607 175.461 176.094 -0.044 0.000 1.386 148 V CA -0.059 62.259 62.300 0.030 0.000 1.053 148 V CB -0.944 30.803 31.823 -0.127 0.000 0.857 148 V HN -0.033 nan 8.190 nan 0.000 0.436 149 Y N 2.421 122.855 120.300 0.223 0.000 2.328 149 Y HA 0.703 5.252 4.550 -0.000 0.000 0.337 149 Y C 0.989 176.671 175.900 -0.363 0.000 0.966 149 Y CA -0.398 57.712 58.100 0.017 0.000 1.136 149 Y CB 1.688 40.188 38.460 0.067 0.000 1.170 149 Y HN 0.282 nan 8.280 nan 0.000 0.470 150 S N 0.760 116.151 115.700 -0.515 0.000 2.655 150 S HA 0.297 4.767 4.470 -0.000 0.000 0.265 150 S C 1.603 175.942 174.600 -0.433 0.000 1.240 150 S CA -0.236 57.348 58.200 -1.027 0.000 0.986 150 S CB 0.997 63.789 63.200 -0.680 0.000 0.985 150 S HN 0.922 nan 8.310 nan 0.000 0.562 151 G N -0.027 108.485 108.800 -0.480 0.000 2.517 151 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.222 151 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.222 151 G C 0.769 175.465 174.900 -0.341 0.000 1.109 151 G CA 0.728 45.589 45.100 -0.398 0.000 0.746 151 G HN 0.650 nan 8.290 nan 0.000 0.576 152 F N 0.456 120.353 119.950 -0.088 0.000 2.558 152 F HA 0.209 4.736 4.527 -0.000 0.000 0.298 152 F C 2.476 178.254 175.800 -0.038 0.000 1.119 152 F CA 1.048 59.020 58.000 -0.046 0.000 1.451 152 F CB 0.160 39.142 39.000 -0.031 0.000 1.091 152 F HN 0.181 nan 8.300 nan 0.000 0.563 153 E N -0.481 119.781 120.200 0.104 0.000 2.256 153 E HA 0.293 4.643 4.350 -0.000 0.000 0.198 153 E C 0.189 176.753 176.600 -0.061 0.000 0.908 153 E CA 0.426 56.851 56.400 0.042 0.000 0.915 153 E CB 0.750 30.552 29.700 0.170 0.000 0.890 153 E HN 0.104 nan 8.360 nan 0.000 0.484 154 I N 1.444 121.993 120.570 -0.035 0.000 2.447 154 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 154 I C -1.126 174.975 176.117 -0.026 0.000 1.023 154 I CA -0.882 60.401 61.300 -0.029 0.000 1.083 154 I CB 1.797 39.814 38.000 0.028 0.000 1.245 154 I HN -0.043 nan 8.210 nan 0.000 0.434 155 D N 6.555 126.948 120.400 -0.013 0.000 2.269 155 D HA 0.657 5.296 4.640 -0.000 0.000 0.244 155 D C -1.049 175.267 176.300 0.027 0.000 0.992 155 D CA -0.192 53.800 54.000 -0.013 0.000 0.894 155 D CB 1.797 42.584 40.800 -0.022 0.000 1.248 155 D HN 0.279 nan 8.370 nan 0.000 0.468 156 L N 1.933 123.175 121.223 0.032 0.000 2.333 156 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 156 L C 0.071 176.970 176.870 0.048 0.000 1.010 156 L CA -0.899 53.976 54.840 0.059 0.000 0.818 156 L CB 1.848 43.956 42.059 0.082 0.000 1.306 156 L HN 0.443 nan 8.230 nan 0.000 0.430 157 K N -0.124 120.309 120.400 0.054 0.000 2.533 157 K HA 0.754 5.074 4.320 -0.000 0.000 0.272 157 K C -1.236 175.391 176.600 0.045 0.000 0.985 157 K CA -0.700 55.613 56.287 0.043 0.000 0.876 157 K CB 2.332 34.852 32.500 0.032 0.000 1.452 157 K HN 0.579 nan 8.250 nan 0.000 0.439 158 T N -2.005 112.572 114.554 0.037 0.000 2.908 158 T HA 0.318 4.668 4.350 -0.000 0.000 0.290 158 T C -0.225 174.488 174.700 0.022 0.000 1.034 158 T CA -0.699 61.421 62.100 0.033 0.000 1.010 158 T CB 1.564 70.460 68.868 0.046 0.000 1.068 158 T HN 0.518 nan 8.240 nan 0.000 0.481 159 D N 0.418 120.827 120.400 0.015 0.000 2.333 159 D HA 0.168 4.808 4.640 -0.000 0.000 0.208 159 D C 0.659 176.966 176.300 0.012 0.000 0.984 159 D CA 0.857 54.863 54.000 0.010 0.000 0.873 159 D CB 0.718 41.520 40.800 0.004 0.000 0.935 159 D HN 0.708 nan 8.370 nan 0.000 0.521 160 T N -0.394 114.171 114.554 0.017 0.000 2.840 160 T HA 0.112 4.462 4.350 -0.000 0.000 0.317 160 T C -0.725 173.990 174.700 0.024 0.000 1.401 160 T CA -0.684 61.427 62.100 0.018 0.000 1.028 160 T CB 1.800 70.677 68.868 0.015 0.000 1.317 160 T HN -0.140 nan 8.240 nan 0.000 0.495 161 D N 1.404 121.816 120.400 0.020 0.000 2.350 161 D HA 0.042 4.682 4.640 -0.000 0.000 0.213 161 D C 0.024 176.335 176.300 0.017 0.000 1.031 161 D CA 0.147 54.160 54.000 0.020 0.000 0.861 161 D CB 0.378 41.186 40.800 0.014 0.000 0.926 161 D HN 0.310 nan 8.370 nan 0.000 0.520 162 Q N 1.125 120.934 119.800 0.016 0.000 2.303 162 Q HA 0.301 4.641 4.340 -0.000 0.000 0.257 162 Q C -0.222 175.789 176.000 0.017 0.000 0.941 162 Q CA -0.746 55.063 55.803 0.011 0.000 0.931 162 Q CB 2.454 31.196 28.738 0.008 0.000 1.215 162 Q HN -0.002 nan 8.270 nan 0.000 0.437 163 V N 2.728 122.649 119.914 0.011 0.000 2.673 163 V HA -0.077 4.043 4.120 -0.000 0.000 0.303 163 V C 0.660 176.761 176.094 0.012 0.000 1.046 163 V CA 0.006 62.317 62.300 0.018 0.000 1.126 163 V CB 0.591 32.407 31.823 -0.011 0.000 0.934 163 V HN 0.635 nan 8.190 nan 0.000 0.487 164 D N 4.249 124.658 120.400 0.014 0.000 2.358 164 D HA 0.126 4.766 4.640 -0.000 0.000 0.258 164 D C 0.410 176.719 176.300 0.014 0.000 1.223 164 D CA 0.254 54.259 54.000 0.008 0.000 0.886 164 D CB 0.926 41.724 40.800 -0.003 0.000 1.120 164 D HN 0.479 nan 8.370 nan 0.000 0.482 165 L N 2.940 124.181 121.223 0.030 0.000 2.857 165 L HA 0.017 4.357 4.340 -0.000 0.000 0.249 165 L C 2.018 178.947 176.870 0.098 0.000 1.172 165 L CA -0.080 54.798 54.840 0.064 0.000 0.980 165 L CB 0.183 42.249 42.059 0.012 0.000 1.299 165 L HN 0.327 nan 8.230 nan 0.000 0.535 166 S N -2.109 113.633 115.700 0.070 0.000 2.481 166 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 166 S C 1.470 176.126 174.600 0.093 0.000 0.996 166 S CA 0.591 58.837 58.200 0.075 0.000 0.942 166 S CB 0.017 63.252 63.200 0.058 0.000 0.768 166 S HN 0.257 nan 8.310 nan 0.000 0.520 167 S N 0.240 115.998 115.700 0.096 0.000 2.568 167 S HA 0.321 4.791 4.470 -0.000 0.000 0.232 167 S C -0.291 174.378 174.600 0.115 0.000 0.975 167 S CA -0.716 57.542 58.200 0.098 0.000 0.949 167 S CB -0.267 62.982 63.200 0.082 0.000 0.829 167 S HN 0.636 nan 8.310 nan 0.000 0.479 168 Y N 2.679 123.011 120.300 0.054 0.000 2.526 168 Y HA 0.148 4.698 4.550 0.000 0.000 0.330 168 Y C 0.076 176.056 175.900 0.134 0.000 1.156 168 Y CA -0.877 57.271 58.100 0.080 0.000 1.419 168 Y CB 0.118 38.611 38.460 0.055 0.000 1.250 168 Y HN 0.285 nan 8.280 nan 0.000 0.540 169 Y N 6.527 126.463 120.300 -0.606 0.000 2.713 169 Y HA 0.208 4.758 4.550 -0.000 0.000 0.341 169 Y C 0.975 176.797 175.900 -0.130 0.000 1.167 169 Y CA -0.474 57.435 58.100 -0.318 0.000 1.503 169 Y CB 0.400 38.657 38.460 -0.338 0.000 1.199 169 Y HN 0.793 nan 8.280 nan 0.000 0.525 170 A N 3.601 126.266 122.820 -0.259 0.000 2.070 170 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 170 A C 1.754 179.084 177.584 -0.424 0.000 1.159 170 A CA 1.725 53.635 52.037 -0.213 0.000 0.656 170 A CB -0.315 18.625 19.000 -0.099 0.000 0.800 170 A HN 0.632 nan 8.150 nan 0.000 0.453 171 S N -0.290 114.778 115.700 -1.053 0.000 2.588 171 S HA 0.233 4.703 4.470 -0.000 0.000 0.245 171 S C 0.541 174.738 174.600 -0.670 0.000 1.021 171 S CA -0.003 57.725 58.200 -0.788 0.000 1.006 171 S CB -0.103 62.753 63.200 -0.573 0.000 0.830 171 S HN 0.522 nan 8.310 nan 0.000 0.468 172 S N 1.702 117.093 115.700 -0.516 0.000 2.569 172 S HA 0.082 4.552 4.470 -0.000 0.000 0.274 172 S C 1.443 176.028 174.600 -0.024 0.000 1.353 172 S CA -0.146 58.052 58.200 -0.004 0.000 1.023 172 S CB 0.418 63.707 63.200 0.148 0.000 0.876 172 S HN 0.205 nan 8.310 nan 0.000 0.540 173 K N 1.698 122.060 120.400 -0.065 0.000 2.211 173 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 173 K C -0.335 175.970 176.600 -0.492 0.000 1.050 173 K CA 1.193 57.266 56.287 -0.357 0.000 0.945 173 K CB -0.261 31.872 32.500 -0.613 0.000 0.732 173 K HN 0.645 nan 8.250 nan 0.000 0.451 174 Y N 0.783 121.199 120.300 0.193 0.000 2.364 174 Y HA 0.248 4.798 4.550 -0.000 0.000 0.340 174 Y C 0.251 176.301 175.900 0.250 0.000 0.975 174 Y CA -1.438 56.808 58.100 0.243 0.000 1.089 174 Y CB 1.324 39.970 38.460 0.311 0.000 1.192 174 Y HN -0.054 nan 8.280 nan 0.000 0.454 175 E N 3.576 123.953 120.200 0.295 0.000 2.283 175 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 175 E C -0.999 175.649 176.600 0.079 0.000 1.027 175 E CA -0.652 55.838 56.400 0.150 0.000 0.843 175 E CB 0.735 30.491 29.700 0.093 0.000 1.062 175 E HN 0.468 nan 8.360 nan 0.000 0.401 176 I N 6.195 126.680 120.570 -0.142 0.000 2.325 176 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 176 I C 0.950 177.028 176.117 -0.065 0.000 1.019 176 I CA -0.069 61.135 61.300 -0.161 0.000 1.302 176 I CB 0.832 38.576 38.000 -0.427 0.000 1.401 176 I HN 0.822 nan 8.210 nan 0.000 0.485 177 L N 4.303 125.526 121.223 -0.000 0.000 2.298 177 L HA 0.102 4.442 4.340 -0.000 0.000 0.209 177 L C 0.673 177.538 176.870 -0.010 0.000 1.084 177 L CA 0.504 55.343 54.840 -0.001 0.000 0.816 177 L CB -0.089 41.976 42.059 0.010 0.000 0.967 177 L HN 0.781 nan 8.230 nan 0.000 0.460 178 S N -0.958 114.739 115.700 -0.005 0.000 2.565 178 S HA 0.789 5.259 4.470 -0.000 0.000 0.269 178 S C -1.048 173.544 174.600 -0.014 0.000 1.153 178 S CA -0.412 57.781 58.200 -0.012 0.000 0.835 178 S CB 2.541 65.740 63.200 -0.003 0.000 1.122 178 S HN 0.080 nan 8.310 nan 0.000 0.462 179 A N 1.449 124.255 122.820 -0.024 0.000 2.509 179 A HA 0.781 5.101 4.320 -0.000 0.000 0.282 179 A C -0.276 177.292 177.584 -0.027 0.000 1.054 179 A CA -0.220 51.797 52.037 -0.033 0.000 0.820 179 A CB 0.823 19.789 19.000 -0.056 0.000 1.333 179 A HN 1.740 nan 8.150 nan 0.000 0.409 180 T N -0.169 114.369 114.554 -0.027 0.000 2.924 180 T HA 0.779 5.129 4.350 -0.000 0.000 0.291 180 T C -0.661 174.024 174.700 -0.026 0.000 1.045 180 T CA -0.641 61.449 62.100 -0.017 0.000 1.015 180 T CB 1.676 70.540 68.868 -0.007 0.000 1.103 180 T HN 1.014 nan 8.240 nan 0.000 0.496 181 Q N 0.631 120.432 119.800 0.002 0.000 2.290 181 Q HA 0.624 4.964 4.340 -0.000 0.000 0.269 181 Q C -1.592 174.433 176.000 0.041 0.000 1.016 181 Q CA -0.886 54.932 55.803 0.024 0.000 0.754 181 Q CB 1.844 30.637 28.738 0.091 0.000 1.247 181 Q HN 0.648 nan 8.270 nan 0.000 0.451 182 T N 1.921 116.498 114.554 0.039 0.000 2.928 182 T HA 0.366 4.716 4.350 -0.000 0.000 0.296 182 T C -0.744 173.981 174.700 0.042 0.000 1.000 182 T CA -0.747 61.373 62.100 0.033 0.000 0.989 182 T CB 1.670 70.547 68.868 0.016 0.000 1.005 182 T HN 0.601 nan 8.240 nan 0.000 0.442 183 R N 2.548 123.073 120.500 0.041 0.000 2.489 183 R HA 0.241 4.581 4.340 -0.000 0.000 0.287 183 R C -0.406 175.906 176.300 0.020 0.000 1.053 183 R CA 0.320 56.444 56.100 0.040 0.000 1.036 183 R CB 0.426 30.745 30.300 0.031 0.000 0.966 183 R HN 0.648 nan 8.270 nan 0.000 0.432 184 Q N 2.070 121.882 119.800 0.019 0.000 2.484 184 Q HA 0.504 4.844 4.340 -0.000 0.000 0.285 184 Q C -1.471 174.521 176.000 -0.013 0.000 1.097 184 Q CA -1.187 54.614 55.803 -0.003 0.000 0.802 184 Q CB 2.957 31.689 28.738 -0.010 0.000 1.444 184 Q HN 0.360 nan 8.270 nan 0.000 0.429 185 V N 1.273 121.163 119.914 -0.040 0.000 2.525 185 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 185 V C -0.859 175.167 176.094 -0.112 0.000 1.034 185 V CA -0.648 61.607 62.300 -0.075 0.000 0.863 185 V CB 1.634 33.397 31.823 -0.099 0.000 0.999 185 V HN 0.691 nan 8.190 nan 0.000 0.423 186 Q N 1.889 121.611 119.800 -0.131 0.000 2.495 186 Q HA 0.586 4.926 4.340 -0.000 0.000 0.287 186 Q C -1.299 174.493 176.000 -0.346 0.000 1.078 186 Q CA -0.694 54.971 55.803 -0.230 0.000 0.793 186 Q CB 2.365 30.933 28.738 -0.284 0.000 1.459 186 Q HN 0.810 nan 8.270 nan 0.000 0.422 187 H N 0.478 119.373 119.070 -0.292 0.000 2.616 187 H HA 0.457 5.013 4.556 -0.000 0.000 0.353 187 H C -1.150 173.853 175.328 -0.542 0.000 1.170 187 H CA -0.214 55.719 56.048 -0.190 0.000 1.212 187 H CB 1.160 30.872 29.762 -0.084 0.000 1.653 187 H HN 0.563 nan 8.280 nan 0.000 0.537 188 Y N -0.923 119.422 120.300 0.074 0.000 2.553 188 Y HA 0.076 4.626 4.550 -0.000 0.000 0.347 188 Y C 1.477 177.367 175.900 -0.018 0.000 1.019 188 Y CA -0.689 57.382 58.100 -0.048 0.000 1.032 188 Y CB 1.864 40.185 38.460 -0.232 0.000 1.284 188 Y HN 0.533 nan 8.280 nan 0.000 0.466 189 S N 0.018 115.782 115.700 0.107 0.000 2.383 189 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 189 S C 1.998 176.629 174.600 0.052 0.000 1.030 189 S CA 1.788 60.022 58.200 0.058 0.000 1.002 189 S CB -0.560 62.666 63.200 0.043 0.000 0.829 189 S HN 0.919 nan 8.310 nan 0.000 0.467 190 C N 0.319 119.642 119.300 0.039 0.000 2.422 190 C HA 0.140 4.600 4.460 -0.000 0.000 0.279 190 C C 1.078 176.102 174.990 0.056 0.000 1.305 190 C CA -1.299 57.730 59.018 0.019 0.000 1.757 190 C CB -1.736 25.977 27.740 -0.046 0.000 1.962 190 C HN 0.513 nan 8.230 nan 0.000 0.499 191 C N -0.039 119.323 119.300 0.102 0.000 2.782 191 C HA 0.474 4.934 4.460 -0.000 0.000 0.328 191 C C -1.374 173.743 174.990 0.211 0.000 1.145 191 C CA -0.572 58.546 59.018 0.166 0.000 1.358 191 C CB 1.358 29.250 27.740 0.253 0.000 1.841 191 C HN 0.192 nan 8.230 nan 0.000 0.477 192 P HA -0.066 nan 4.420 nan 0.000 0.217 192 P C 0.011 177.511 177.300 0.333 0.000 1.150 192 P CA 1.277 64.491 63.100 0.190 0.000 0.832 192 P CB 0.215 31.997 31.700 0.137 0.000 0.787 193 E N 1.102 121.521 120.200 0.365 0.000 2.373 193 E HA 0.151 4.501 4.350 -0.000 0.000 0.267 193 E C -2.109 174.687 176.600 0.327 0.000 1.032 193 E CA -1.982 54.659 56.400 0.401 0.000 0.889 193 E CB -0.541 29.390 29.700 0.385 0.000 0.984 193 E HN 0.266 nan 8.360 nan 0.000 0.425 194 P HA 0.075 nan 4.420 nan 0.000 0.278 194 P C -1.161 176.084 177.300 -0.093 0.000 1.238 194 P CA -0.108 62.853 63.100 -0.231 0.000 0.794 194 P CB 0.455 31.860 31.700 -0.492 0.000 0.955 195 Y N 1.036 121.291 120.300 -0.074 0.000 2.409 195 Y HA 0.350 4.900 4.550 -0.000 0.000 0.339 195 Y C 0.739 176.625 175.900 -0.023 0.000 1.033 195 Y CA -1.180 56.904 58.100 -0.028 0.000 1.094 195 Y CB 1.517 39.945 38.460 -0.053 0.000 1.210 195 Y HN 0.121 nan 8.280 nan 0.000 0.456 196 I N 2.905 123.509 120.570 0.057 0.000 2.396 196 I HA 0.234 4.403 4.170 -0.000 0.000 0.292 196 I C -0.417 175.761 176.117 0.101 0.000 0.999 196 I CA -0.731 60.594 61.300 0.042 0.000 1.310 196 I CB 0.924 38.924 38.000 0.000 0.000 1.404 196 I HN 0.697 nan 8.210 nan 0.000 0.496 197 D N 3.928 124.382 120.400 0.091 0.000 2.547 197 D HA 0.585 5.225 4.640 -0.000 0.000 0.231 197 D C -1.222 175.150 176.300 0.121 0.000 1.099 197 D CA -0.654 53.418 54.000 0.120 0.000 0.901 197 D CB 2.051 42.905 40.800 0.091 0.000 1.478 197 D HN 0.127 nan 8.370 nan 0.000 0.471 198 V N 1.331 121.358 119.914 0.188 0.000 2.384 198 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 198 V C -0.534 175.669 176.094 0.182 0.000 1.020 198 V CA -0.803 61.608 62.300 0.186 0.000 0.850 198 V CB 1.006 32.980 31.823 0.252 0.000 0.987 198 V HN 0.627 nan 8.190 nan 0.000 0.436 199 N N 4.138 122.889 118.700 0.086 0.000 2.422 199 N HA 0.417 5.157 4.740 -0.000 0.000 0.266 199 N C -1.011 174.485 175.510 -0.022 0.000 1.007 199 N CA -0.427 52.639 53.050 0.027 0.000 0.941 199 N CB 1.406 39.894 38.487 0.002 0.000 1.115 199 N HN 0.554 nan 8.380 nan 0.000 0.492 200 L N 5.313 126.486 121.223 -0.084 0.000 2.262 200 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 200 L C -1.340 175.452 176.870 -0.130 0.000 1.035 200 L CA -0.570 54.159 54.840 -0.184 0.000 0.820 200 L CB 0.888 42.713 42.059 -0.391 0.000 1.204 200 L HN 0.292 nan 8.230 nan 0.000 0.424 201 V N 6.023 125.892 119.914 -0.075 0.000 2.417 201 V HA 0.634 4.754 4.120 -0.000 0.000 0.291 201 V C -0.464 175.629 176.094 -0.002 0.000 1.024 201 V CA -0.626 61.663 62.300 -0.019 0.000 0.861 201 V CB 1.781 33.603 31.823 -0.001 0.000 0.985 201 V HN 0.601 nan 8.190 nan 0.000 0.436 202 V N 2.108 122.056 119.914 0.057 0.000 2.577 202 V HA 0.683 4.803 4.120 -0.000 0.000 0.303 202 V C -0.668 175.564 176.094 0.229 0.000 1.042 202 V CA -0.943 61.417 62.300 0.099 0.000 0.872 202 V CB 1.578 33.435 31.823 0.057 0.000 0.998 202 V HN 0.831 nan 8.190 nan 0.000 0.423 203 K N 4.917 125.419 120.400 0.170 0.000 2.159 203 K HA 0.823 5.143 4.320 -0.000 0.000 0.266 203 K C -1.190 175.548 176.600 0.230 0.000 0.975 203 K CA -0.596 55.778 56.287 0.146 0.000 0.865 203 K CB 1.506 34.027 32.500 0.034 0.000 1.087 203 K HN 0.887 nan 8.250 nan 0.000 0.446 204 F N 0.918 120.862 119.950 -0.010 0.000 2.668 204 F HA 0.606 5.133 4.527 -0.000 0.000 0.309 204 F C -1.283 174.549 175.800 0.053 0.000 1.117 204 F CA -1.194 56.813 58.000 0.012 0.000 0.951 204 F CB 1.139 40.144 39.000 0.008 0.000 1.323 204 F HN 0.578 nan 8.300 nan 0.000 0.451 205 R N 0.205 120.826 120.500 0.202 0.000 2.752 205 R HA 0.502 4.842 4.340 -0.000 0.000 0.271 205 R C -1.767 174.728 176.300 0.325 0.000 1.026 205 R CA -1.063 55.124 56.100 0.145 0.000 0.901 205 R CB 1.729 32.049 30.300 0.033 0.000 1.243 205 R HN 0.772 nan 8.270 nan 0.000 0.463 206 E N 1.534 121.884 120.200 0.250 0.000 2.384 206 E HA 0.050 4.400 4.350 -0.000 0.000 0.266 206 E C -0.487 176.142 176.600 0.049 0.000 1.012 206 E CA -0.238 56.234 56.400 0.120 0.000 0.901 206 E CB 0.942 30.677 29.700 0.058 0.000 0.967 206 E HN 0.248 nan 8.360 nan 0.000 0.435 207 R N 3.135 123.630 120.500 -0.009 0.000 2.491 207 R HA 0.056 4.396 4.340 -0.000 0.000 0.283 207 R C -0.009 176.281 176.300 -0.016 0.000 1.072 207 R CA -0.285 55.813 56.100 -0.003 0.000 1.048 207 R CB 0.437 30.724 30.300 -0.022 0.000 0.983 207 R HN 0.537 nan 8.270 nan 0.000 0.450 208 R N 0.000 120.497 120.500 -0.005 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 208 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535