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 2wn9_1_A DATA FIRST_RESID 0 DATA SEQUENCE LHSQANLMRL KSDLFNRSPM YPGPTKDDPL TVTLGFTLQD IVKADSSTNE DATA SEQUENCE VDLVYYEQQR WKLNSLMWDP NEYGNITDFR TSAADIWTPD ITAYSSTRPV DATA SEQUENCE QVLSPQIAVV THDGSVMFIP AQRLSFMcDP TGVDSEEGAT cAVKFGSWVY DATA SEQUENCE SGFEIDLKTD TDQVDLSSYY ASSKYEILSA TQTRQVQHYS CCPEPYIDVN DATA SEQUENCE LVVKFRERR 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.885 176.870 0.025 0.000 1.165 0 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 0 L CB 0.000 41.992 42.059 -0.113 0.000 0.961 1 H N 0.615 119.680 119.070 -0.008 0.000 2.423 1 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 1 H C 2.316 177.641 175.328 -0.006 0.000 1.075 1 H CA 1.561 57.603 56.048 -0.009 0.000 1.342 1 H CB 0.321 30.078 29.762 -0.008 0.000 1.395 1 H HN 0.445 nan 8.280 nan 0.000 0.530 2 S N 0.631 116.401 115.700 0.117 0.000 2.368 2 S HA -0.214 4.256 4.470 0.000 0.000 0.224 2 S C 2.003 176.625 174.600 0.037 0.000 1.029 2 S CA 1.075 59.314 58.200 0.066 0.000 0.988 2 S CB -0.187 63.041 63.200 0.048 0.000 0.838 2 S HN 0.454 nan 8.310 nan 0.000 0.462 3 Q N 1.047 120.864 119.800 0.029 0.000 2.084 3 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 3 Q C 2.643 178.642 176.000 -0.001 0.000 0.978 3 Q CA 1.460 57.267 55.803 0.005 0.000 0.844 3 Q CB -0.558 28.181 28.738 0.002 0.000 0.898 3 Q HN 0.779 nan 8.270 nan 0.000 0.426 4 A N 1.389 124.226 122.820 0.028 0.000 1.902 4 A HA -0.230 4.090 4.320 0.000 0.000 0.217 4 A C 1.755 179.339 177.584 0.001 0.000 1.181 4 A CA 1.628 53.678 52.037 0.023 0.000 0.623 4 A CB -0.573 18.467 19.000 0.067 0.000 0.818 4 A HN 0.324 nan 8.150 nan 0.000 0.443 5 N N -0.266 118.444 118.700 0.017 0.000 2.104 5 N HA -0.146 4.594 4.740 0.000 0.000 0.190 5 N C 1.573 177.069 175.510 -0.023 0.000 1.024 5 N CA 1.548 54.615 53.050 0.029 0.000 0.853 5 N CB -0.535 37.983 38.487 0.051 0.000 1.008 5 N HN 0.419 nan 8.380 nan 0.000 0.424 6 L N 0.907 122.080 121.223 -0.083 0.000 2.072 6 L HA 0.077 4.417 4.340 0.000 0.000 0.205 6 L C 2.118 178.826 176.870 -0.270 0.000 1.079 6 L CA 1.295 56.009 54.840 -0.210 0.000 0.752 6 L CB -0.510 41.459 42.059 -0.149 0.000 0.906 6 L HN 0.101 nan 8.230 nan 0.000 0.436 7 M N -1.072 118.433 119.600 -0.158 0.000 2.159 7 M HA -0.212 4.268 4.480 0.000 0.000 0.263 7 M C 2.425 178.630 176.300 -0.159 0.000 1.063 7 M CA 1.712 56.924 55.300 -0.147 0.000 1.110 7 M CB -0.382 32.173 32.600 -0.075 0.000 1.374 7 M HN 0.242 nan 8.290 nan 0.000 0.411 8 R N 0.715 121.151 120.500 -0.106 0.000 2.066 8 R HA -0.170 4.170 4.340 0.000 0.000 0.232 8 R C 2.155 178.393 176.300 -0.102 0.000 1.131 8 R CA 1.308 57.379 56.100 -0.049 0.000 0.955 8 R CB -0.352 29.965 30.300 0.029 0.000 0.851 8 R HN 0.250 nan 8.270 nan 0.000 0.432 9 L N 1.639 122.702 121.223 -0.267 0.000 1.989 9 L HA -0.195 4.145 4.340 0.000 0.000 0.211 9 L C 1.839 178.216 176.870 -0.821 0.000 1.071 9 L CA 1.970 56.321 54.840 -0.815 0.000 0.749 9 L CB -0.386 40.902 42.059 -1.284 0.000 0.890 9 L HN 0.109 nan 8.230 nan 0.000 0.431 10 K N -1.087 118.827 120.400 -0.811 0.000 2.057 10 K HA -0.160 4.160 4.320 0.000 0.000 0.207 10 K C 2.343 178.605 176.600 -0.564 0.000 1.049 10 K CA 1.510 57.254 56.287 -0.905 0.000 0.931 10 K CB -0.419 31.701 32.500 -0.634 0.000 0.714 10 K HN 0.435 nan 8.250 nan 0.000 0.440 11 S N 1.273 116.800 115.700 -0.288 0.000 2.368 11 S HA -0.177 4.293 4.470 0.000 0.000 0.225 11 S C 1.479 176.012 174.600 -0.113 0.000 1.030 11 S CA 1.634 59.762 58.200 -0.120 0.000 0.999 11 S CB -0.258 62.900 63.200 -0.070 0.000 0.844 11 S HN 0.176 nan 8.310 nan 0.000 0.459 12 D N 1.226 121.536 120.400 -0.151 0.000 2.117 12 D HA -0.046 4.594 4.640 0.000 0.000 0.197 12 D C 1.956 178.188 176.300 -0.113 0.000 0.987 12 D CA 1.053 55.004 54.000 -0.081 0.000 0.829 12 D CB -0.399 40.398 40.800 -0.004 0.000 0.961 12 D HN 0.399 nan 8.370 nan 0.000 0.460 13 L N -0.876 120.168 121.223 -0.298 0.000 2.109 13 L HA -0.034 4.306 4.340 0.000 0.000 0.207 13 L C 2.160 179.020 176.870 -0.017 0.000 1.086 13 L CA 0.854 55.539 54.840 -0.258 0.000 0.760 13 L CB -0.243 41.476 42.059 -0.568 0.000 0.910 13 L HN 0.024 nan 8.230 nan 0.000 0.437 14 F N -1.099 118.840 119.950 -0.018 0.000 2.656 14 F HA 0.064 4.590 4.527 -0.000 0.000 0.291 14 F C 1.861 177.670 175.800 0.015 0.000 1.122 14 F CA 0.108 58.115 58.000 0.011 0.000 1.427 14 F CB 0.170 39.167 39.000 -0.006 0.000 1.125 14 F HN 0.116 nan 8.300 nan 0.000 0.583 15 N N -0.196 118.596 118.700 0.154 0.000 2.564 15 N HA 0.078 4.818 4.740 0.000 0.000 0.202 15 N C 1.446 176.998 175.510 0.069 0.000 1.052 15 N CA -0.072 53.036 53.050 0.096 0.000 0.872 15 N CB 0.188 38.712 38.487 0.063 0.000 1.303 15 N HN 0.011 nan 8.380 nan 0.000 0.440 16 R N 0.283 120.814 120.500 0.050 0.000 2.276 16 R HA 0.274 4.614 4.340 0.000 0.000 0.196 16 R C -0.086 176.245 176.300 0.053 0.000 0.961 16 R CA 0.360 56.485 56.100 0.042 0.000 1.024 16 R CB 0.474 30.791 30.300 0.029 0.000 0.940 16 R HN -0.020 nan 8.270 nan 0.000 0.480 17 S N 0.633 116.375 115.700 0.069 0.000 2.542 17 S HA 0.436 4.906 4.470 0.000 0.000 0.293 17 S C -2.406 172.254 174.600 0.100 0.000 1.089 17 S CA -1.310 56.938 58.200 0.080 0.000 0.961 17 S CB 2.190 65.440 63.200 0.084 0.000 1.062 17 S HN -0.103 nan 8.310 nan 0.000 0.483 18 P HA 0.056 nan 4.420 nan 0.000 0.271 18 P C -0.411 176.964 177.300 0.126 0.000 1.228 18 P CA 0.157 63.314 63.100 0.094 0.000 0.797 18 P CB 0.284 32.031 31.700 0.078 0.000 0.914 19 M N 0.448 120.116 119.600 0.113 0.000 2.238 19 M HA 0.092 4.572 4.480 0.000 0.000 0.347 19 M C 0.062 176.454 176.300 0.154 0.000 1.173 19 M CA -0.039 55.343 55.300 0.137 0.000 1.147 19 M CB -0.027 32.631 32.600 0.098 0.000 1.547 19 M HN 0.319 nan 8.290 nan 0.000 0.455 20 Y N 5.848 126.184 120.300 0.060 0.000 2.436 20 Y HA 0.253 4.803 4.550 -0.000 0.000 0.343 20 Y C -1.558 174.314 175.900 -0.045 0.000 1.008 20 Y CA -2.033 56.060 58.100 -0.011 0.000 1.241 20 Y CB 0.534 38.983 38.460 -0.018 0.000 1.153 20 Y HN 0.430 nan 8.280 nan 0.000 0.521 21 P HA 0.230 nan 4.420 nan 0.000 0.255 21 P C 0.204 177.157 177.300 -0.578 0.000 1.301 21 P CA 0.920 63.801 63.100 -0.365 0.000 0.817 21 P CB -0.129 31.431 31.700 -0.234 0.000 1.259 22 G N 1.485 109.442 108.800 -1.406 0.000 2.746 22 G HA2 -0.111 3.849 3.960 0.000 0.000 0.685 22 G HA3 -0.111 3.849 3.960 0.000 0.000 0.685 22 G C -3.163 171.064 174.900 -1.121 0.000 1.350 22 G CA -0.833 43.410 45.100 -1.430 0.000 0.837 22 G HN 0.109 nan 8.290 nan 0.000 0.564 23 P HA 0.507 nan 4.420 nan 0.000 0.274 23 P C 0.280 177.458 177.300 -0.203 0.000 1.237 23 P CA 0.596 63.446 63.100 -0.417 0.000 0.793 23 P CB 1.389 32.829 31.700 -0.434 0.000 0.977 24 T N -3.278 111.219 114.554 -0.094 0.000 2.812 24 T HA 0.336 4.686 4.350 0.000 0.000 0.294 24 T C 1.171 175.879 174.700 0.014 0.000 1.159 24 T CA -0.831 61.268 62.100 -0.001 0.000 1.008 24 T CB 1.296 70.150 68.868 -0.023 0.000 1.289 24 T HN 0.420 nan 8.240 nan 0.000 0.514 25 K N 0.122 120.541 120.400 0.033 0.000 2.152 25 K HA -0.142 4.178 4.320 0.000 0.000 0.206 25 K C 0.784 177.365 176.600 -0.031 0.000 1.048 25 K CA 1.840 58.132 56.287 0.008 0.000 0.933 25 K CB -0.357 32.140 32.500 -0.005 0.000 0.721 25 K HN 0.459 nan 8.250 nan 0.000 0.447 26 D N 0.560 120.944 120.400 -0.026 0.000 2.348 26 D HA -0.027 4.613 4.640 0.000 0.000 0.211 26 D C -0.215 176.072 176.300 -0.022 0.000 0.998 26 D CA 0.801 54.783 54.000 -0.031 0.000 0.873 26 D CB 0.259 41.044 40.800 -0.026 0.000 0.925 26 D HN 0.271 nan 8.370 nan 0.000 0.524 27 D N 0.403 120.792 120.400 -0.019 0.000 2.735 27 D HA 0.150 4.790 4.640 0.000 0.000 0.291 27 D C -2.671 173.621 176.300 -0.013 0.000 1.205 27 D CA -1.760 52.235 54.000 -0.008 0.000 0.777 27 D CB 1.291 42.090 40.800 -0.000 0.000 1.234 27 D HN -0.090 nan 8.370 nan 0.000 0.520 28 P HA 0.360 nan 4.420 nan 0.000 0.276 28 P C -0.868 176.427 177.300 -0.008 0.000 1.261 28 P CA -0.816 62.279 63.100 -0.009 0.000 0.800 28 P CB 1.589 33.302 31.700 0.022 0.000 1.066 29 L N 0.341 121.553 121.223 -0.018 0.000 2.408 29 L HA 0.493 4.833 4.340 0.000 0.000 0.268 29 L C -0.621 176.273 176.870 0.041 0.000 0.986 29 L CA -0.114 54.725 54.840 -0.001 0.000 0.820 29 L CB 2.022 44.042 42.059 -0.066 0.000 1.303 29 L HN 0.256 nan 8.230 nan 0.000 0.411 30 T N 3.722 118.320 114.554 0.074 0.000 2.767 30 T HA 0.604 4.954 4.350 0.000 0.000 0.284 30 T C -0.665 174.122 174.700 0.145 0.000 0.973 30 T CA -0.324 61.831 62.100 0.091 0.000 0.996 30 T CB 1.171 70.084 68.868 0.075 0.000 0.927 30 T HN 0.333 nan 8.240 nan 0.000 0.456 31 V N 4.079 124.078 119.914 0.141 0.000 2.417 31 V HA 0.386 4.506 4.120 0.000 0.000 0.291 31 V C 0.422 176.598 176.094 0.137 0.000 1.024 31 V CA -0.761 61.654 62.300 0.191 0.000 0.861 31 V CB 1.775 33.694 31.823 0.159 0.000 0.985 31 V HN 0.930 nan 8.190 nan 0.000 0.436 32 T N 6.477 121.114 114.554 0.137 0.000 2.806 32 T HA 0.601 4.951 4.350 0.000 0.000 0.290 32 T C -0.533 174.185 174.700 0.030 0.000 0.966 32 T CA -0.131 62.009 62.100 0.068 0.000 1.060 32 T CB 1.121 70.016 68.868 0.045 0.000 0.927 32 T HN 0.386 nan 8.240 nan 0.000 0.485 33 L N 2.950 124.157 121.223 -0.027 0.000 2.362 33 L HA 0.875 5.215 4.340 0.000 0.000 0.271 33 L C -0.121 176.621 176.870 -0.213 0.000 1.002 33 L CA -0.006 54.744 54.840 -0.150 0.000 0.818 33 L CB 1.711 43.687 42.059 -0.138 0.000 1.298 33 L HN 0.769 nan 8.230 nan 0.000 0.420 34 G N 2.777 111.339 108.800 -0.397 0.000 2.733 34 G HA2 0.590 4.550 3.960 0.000 0.000 0.297 34 G HA3 0.590 4.550 3.960 0.000 0.000 0.297 34 G C -1.949 172.593 174.900 -0.597 0.000 1.422 34 G CA -0.412 44.494 45.100 -0.323 0.000 0.942 34 G HN 0.318 nan 8.290 nan 0.000 0.510 35 F N 0.331 120.203 119.950 -0.130 0.000 2.480 35 F HA 0.613 5.140 4.527 0.000 0.000 0.329 35 F C 0.551 176.319 175.800 -0.053 0.000 1.091 35 F CA -0.580 57.337 58.000 -0.138 0.000 0.972 35 F CB 3.003 41.830 39.000 -0.287 0.000 1.150 35 F HN 0.229 nan 8.300 nan 0.000 0.467 36 T N 4.494 119.144 114.554 0.161 0.000 2.842 36 T HA 0.343 4.693 4.350 0.000 0.000 0.308 36 T C -0.901 173.842 174.700 0.072 0.000 1.041 36 T CA -0.400 61.751 62.100 0.085 0.000 0.964 36 T CB 0.623 69.516 68.868 0.042 0.000 0.972 36 T HN 0.311 nan 8.240 nan 0.000 0.460 37 L N 4.129 125.415 121.223 0.105 0.000 2.313 37 L HA 0.349 4.689 4.340 0.000 0.000 0.282 37 L C 1.120 178.090 176.870 0.167 0.000 1.092 37 L CA 0.463 55.403 54.840 0.167 0.000 0.831 37 L CB 0.750 42.914 42.059 0.175 0.000 1.159 37 L HN 0.631 nan 8.230 nan 0.000 0.442 38 Q N 1.941 121.756 119.800 0.025 0.000 2.324 38 Q HA 0.183 4.523 4.340 0.000 0.000 0.207 38 Q C -0.434 175.379 176.000 -0.313 0.000 0.928 38 Q CA 0.501 56.209 55.803 -0.157 0.000 0.890 38 Q CB 0.690 29.272 28.738 -0.261 0.000 1.001 38 Q HN 0.693 nan 8.270 nan 0.000 0.517 39 D N -0.973 119.350 120.400 -0.127 0.000 2.787 39 D HA 0.256 4.896 4.640 0.000 0.000 0.215 39 D C -1.659 174.710 176.300 0.116 0.000 1.246 39 D CA -0.386 53.512 54.000 -0.169 0.000 0.798 39 D CB 1.442 42.162 40.800 -0.133 0.000 1.649 39 D HN -0.054 nan 8.370 nan 0.000 0.507 40 I N 3.873 124.586 120.570 0.239 0.000 2.291 40 I HA 0.149 4.319 4.170 0.000 0.000 0.292 40 I C 1.381 177.626 176.117 0.214 0.000 1.064 40 I CA -0.481 60.903 61.300 0.140 0.000 1.269 40 I CB 1.464 39.442 38.000 -0.038 0.000 1.418 40 I HN 0.283 nan 8.210 nan 0.000 0.485 41 V N 5.162 125.156 119.914 0.133 0.000 2.446 41 V HA 0.001 4.121 4.120 0.000 0.000 0.244 41 V C 0.764 176.979 176.094 0.202 0.000 1.039 41 V CA 1.194 63.581 62.300 0.144 0.000 1.045 41 V CB -0.370 31.497 31.823 0.073 0.000 0.681 41 V HN 0.688 nan 8.190 nan 0.000 0.459 42 K N -0.362 120.125 120.400 0.145 0.000 2.543 42 K HA 0.657 4.977 4.320 0.000 0.000 0.255 42 K C -1.672 174.939 176.600 0.019 0.000 0.934 42 K CA -0.266 56.105 56.287 0.140 0.000 0.810 42 K CB 2.166 34.715 32.500 0.081 0.000 1.315 42 K HN 0.117 nan 8.250 nan 0.000 0.433 43 A N 3.223 126.072 122.820 0.049 0.000 2.363 43 A HA 0.301 4.621 4.320 0.000 0.000 0.296 43 A C -1.494 176.111 177.584 0.036 0.000 1.237 43 A CA -0.598 51.416 52.037 -0.038 0.000 0.773 43 A CB 0.984 19.913 19.000 -0.119 0.000 1.153 43 A HN 0.659 nan 8.150 nan 0.000 0.473 44 D N 2.695 123.092 120.400 -0.005 0.000 2.412 44 D HA 0.248 4.888 4.640 0.000 0.000 0.224 44 D C 1.239 177.536 176.300 -0.005 0.000 1.093 44 D CA 0.343 54.347 54.000 0.006 0.000 0.850 44 D CB 1.239 42.035 40.800 -0.007 0.000 1.046 44 D HN 0.415 nan 8.370 nan 0.000 0.507 45 S N 1.474 117.181 115.700 0.012 0.000 2.562 45 S HA -0.119 4.351 4.470 0.000 0.000 0.221 45 S C 1.743 176.341 174.600 -0.003 0.000 0.975 45 S CA 0.638 58.839 58.200 0.002 0.000 0.918 45 S CB -0.147 63.060 63.200 0.012 0.000 0.772 45 S HN 0.370 nan 8.310 nan 0.000 0.531 46 S N 1.883 117.583 115.700 0.000 0.000 2.436 46 S HA -0.058 4.412 4.470 0.000 0.000 0.228 46 S C 1.739 176.334 174.600 -0.009 0.000 1.014 46 S CA 1.043 59.242 58.200 -0.002 0.000 0.950 46 S CB -0.878 62.323 63.200 0.002 0.000 0.784 46 S HN 0.753 nan 8.310 nan 0.000 0.504 47 T N -2.534 112.010 114.554 -0.016 0.000 3.004 47 T HA 0.294 4.644 4.350 0.000 0.000 0.266 47 T C 0.072 174.749 174.700 -0.037 0.000 0.986 47 T CA -0.194 61.892 62.100 -0.023 0.000 0.902 47 T CB -0.414 68.441 68.868 -0.022 0.000 1.118 47 T HN 0.213 nan 8.240 nan 0.000 0.522 48 N N 2.290 120.963 118.700 -0.045 0.000 2.696 48 N HA -0.126 4.614 4.740 0.000 0.000 0.256 48 N C -1.026 174.414 175.510 -0.118 0.000 1.031 48 N CA 0.859 53.867 53.050 -0.070 0.000 0.730 48 N CB -1.269 37.186 38.487 -0.052 0.000 0.894 48 N HN 0.772 nan 8.380 nan 0.000 0.544 49 E N -0.765 119.356 120.200 -0.131 0.000 2.248 49 E HA 0.661 5.011 4.350 0.000 0.000 0.267 49 E C -0.580 175.878 176.600 -0.237 0.000 0.877 49 E CA -0.898 55.383 56.400 -0.199 0.000 0.759 49 E CB 2.348 31.980 29.700 -0.113 0.000 1.182 49 E HN -0.034 nan 8.360 nan 0.000 0.418 50 V N 2.222 121.880 119.914 -0.428 0.000 2.680 50 V HA 0.304 4.424 4.120 0.000 0.000 0.309 50 V C -1.031 174.963 176.094 -0.167 0.000 1.052 50 V CA -0.915 61.178 62.300 -0.345 0.000 0.908 50 V CB 2.125 33.666 31.823 -0.470 0.000 1.001 50 V HN 0.640 nan 8.190 nan 0.000 0.431 51 D N 3.669 124.052 120.400 -0.029 0.000 2.303 51 D HA 0.661 5.301 4.640 0.000 0.000 0.236 51 D C -0.768 175.606 176.300 0.123 0.000 1.068 51 D CA -0.160 53.890 54.000 0.084 0.000 0.830 51 D CB 1.844 42.676 40.800 0.054 0.000 1.109 51 D HN 0.147 nan 8.370 nan 0.000 0.496 52 L N 1.835 123.191 121.223 0.221 0.000 2.342 52 L HA 0.540 4.880 4.340 0.000 0.000 0.271 52 L C -0.553 176.435 176.870 0.196 0.000 1.008 52 L CA -0.978 53.998 54.840 0.227 0.000 0.818 52 L CB 2.185 44.423 42.059 0.299 0.000 1.296 52 L HN 0.124 nan 8.230 nan 0.000 0.427 53 V N 3.399 123.392 119.914 0.132 0.000 2.448 53 V HA 0.611 4.731 4.120 0.000 0.000 0.295 53 V C -1.078 175.054 176.094 0.063 0.000 1.025 53 V CA -0.601 61.698 62.300 -0.002 0.000 0.859 53 V CB 1.244 33.039 31.823 -0.046 0.000 0.988 53 V HN 0.705 nan 8.190 nan 0.000 0.431 54 Y N 2.518 122.836 120.300 0.030 0.000 2.609 54 Y HA 0.718 5.268 4.550 -0.000 0.000 0.336 54 Y C -1.462 174.522 175.900 0.140 0.000 1.129 54 Y CA -1.889 56.222 58.100 0.018 0.000 1.040 54 Y CB 1.246 39.761 38.460 0.092 0.000 1.310 54 Y HN 0.500 nan 8.280 nan 0.000 0.460 55 Y N 1.055 121.451 120.300 0.160 0.000 2.320 55 Y HA 0.339 4.889 4.550 0.000 0.000 0.334 55 Y C 0.093 176.051 175.900 0.096 0.000 1.055 55 Y CA -0.994 57.129 58.100 0.038 0.000 1.143 55 Y CB 1.733 40.183 38.460 -0.017 0.000 1.193 55 Y HN 0.665 nan 8.280 nan 0.000 0.477 56 E N 4.533 124.805 120.200 0.120 0.000 2.063 56 E HA 0.085 4.435 4.350 0.000 0.000 0.265 56 E C -1.067 175.362 176.600 -0.284 0.000 0.919 56 E CA -0.585 55.703 56.400 -0.187 0.000 0.756 56 E CB 0.908 30.559 29.700 -0.083 0.000 1.120 56 E HN 0.655 nan 8.360 nan 0.000 0.414 57 Q N 3.812 123.430 119.800 -0.303 0.000 2.288 57 Q HA 0.133 4.473 4.340 0.000 0.000 0.258 57 Q C -1.010 174.889 176.000 -0.169 0.000 0.957 57 Q CA -0.072 55.611 55.803 -0.199 0.000 0.919 57 Q CB 0.905 29.560 28.738 -0.138 0.000 1.185 57 Q HN 0.552 nan 8.270 nan 0.000 0.408 58 Q N 3.704 123.485 119.800 -0.032 0.000 2.353 58 Q HA 0.547 4.887 4.340 0.000 0.000 0.268 58 Q C -1.243 174.896 176.000 0.231 0.000 1.045 58 Q CA -0.657 55.239 55.803 0.155 0.000 0.811 58 Q CB 2.283 31.224 28.738 0.339 0.000 1.305 58 Q HN 0.567 nan 8.270 nan 0.000 0.447 59 R N 1.201 121.849 120.500 0.247 0.000 2.698 59 R HA 0.787 5.127 4.340 0.000 0.000 0.275 59 R C -1.436 175.069 176.300 0.341 0.000 1.001 59 R CA -1.002 55.173 56.100 0.126 0.000 0.896 59 R CB 1.639 31.909 30.300 -0.049 0.000 1.218 59 R HN 0.760 nan 8.270 nan 0.000 0.462 60 W N 0.261 121.581 121.300 0.034 0.000 3.005 60 W HA 0.632 5.292 4.660 -0.000 0.000 0.343 60 W C -1.849 174.662 176.519 -0.013 0.000 1.243 60 W CA -1.120 56.244 57.345 0.033 0.000 1.186 60 W CB 1.378 30.903 29.460 0.107 0.000 1.453 60 W HN 0.612 nan 8.180 nan 0.000 0.575 61 K N 1.949 122.425 120.400 0.127 0.000 2.482 61 K HA 0.650 4.970 4.320 0.000 0.000 0.251 61 K C -1.922 174.682 176.600 0.006 0.000 0.936 61 K CA -0.650 55.616 56.287 -0.034 0.000 0.791 61 K CB 1.589 34.053 32.500 -0.060 0.000 1.213 61 K HN 0.750 nan 8.250 nan 0.000 0.428 62 L N 4.157 125.346 121.223 -0.056 0.000 2.356 62 L HA 0.327 4.667 4.340 0.000 0.000 0.277 62 L C 0.845 177.671 176.870 -0.073 0.000 0.996 62 L CA -1.047 53.720 54.840 -0.121 0.000 0.822 62 L CB 1.678 43.607 42.059 -0.217 0.000 1.256 62 L HN 0.715 nan 8.230 nan 0.000 0.413 63 N N 0.830 119.497 118.700 -0.054 0.000 2.192 63 N HA -0.175 4.565 4.740 0.000 0.000 0.188 63 N C 1.734 177.258 175.510 0.022 0.000 1.013 63 N CA 1.706 54.748 53.050 -0.013 0.000 0.863 63 N CB -0.023 38.465 38.487 0.003 0.000 0.990 63 N HN 0.725 nan 8.380 nan 0.000 0.430 64 S N -0.277 115.436 115.700 0.022 0.000 2.515 64 S HA 0.055 4.525 4.470 0.000 0.000 0.231 64 S C 1.582 176.254 174.600 0.120 0.000 0.987 64 S CA 0.333 58.581 58.200 0.079 0.000 0.936 64 S CB -0.202 63.060 63.200 0.103 0.000 0.766 64 S HN 0.250 nan 8.310 nan 0.000 0.528 65 L N 0.364 121.652 121.223 0.109 0.000 2.700 65 L HA 0.407 4.747 4.340 0.000 0.000 0.234 65 L C 0.400 177.430 176.870 0.267 0.000 1.156 65 L CA -0.160 54.799 54.840 0.199 0.000 0.946 65 L CB -0.158 41.997 42.059 0.159 0.000 1.216 65 L HN 0.264 nan 8.230 nan 0.000 0.493 66 M N 0.203 119.900 119.600 0.161 0.000 2.250 66 M HA 0.280 4.760 4.480 0.000 0.000 0.344 66 M C -0.712 175.769 176.300 0.301 0.000 1.150 66 M CA -0.000 55.353 55.300 0.089 0.000 1.147 66 M CB 0.903 33.507 32.600 0.006 0.000 1.498 66 M HN 0.119 nan 8.290 nan 0.000 0.461 67 W N 0.588 121.931 121.300 0.072 0.000 3.025 67 W HA 0.526 5.186 4.660 0.000 0.000 0.343 67 W C -1.855 174.756 176.519 0.153 0.000 1.246 67 W CA -0.995 56.410 57.345 0.098 0.000 1.178 67 W CB 0.496 29.945 29.460 -0.019 0.000 1.463 67 W HN 0.408 nan 8.180 nan 0.000 0.578 68 D N 1.984 122.605 120.400 0.368 0.000 2.347 68 D HA 0.351 4.991 4.640 0.000 0.000 0.235 68 D C -1.538 174.973 176.300 0.351 0.000 1.149 68 D CA -2.530 51.591 54.000 0.202 0.000 0.850 68 D CB 1.949 42.844 40.800 0.157 0.000 1.061 68 D HN 0.050 nan 8.370 nan 0.000 0.487 69 P HA -0.114 nan 4.420 nan 0.000 0.219 69 P C 0.942 178.358 177.300 0.194 0.000 1.146 69 P CA 0.732 63.970 63.100 0.229 0.000 0.808 69 P CB 0.285 31.926 31.700 -0.099 0.000 0.779 70 N N -0.416 118.337 118.700 0.089 0.000 2.272 70 N HA -0.144 4.596 4.740 0.000 0.000 0.185 70 N C 1.296 176.815 175.510 0.015 0.000 1.014 70 N CA 1.020 54.093 53.050 0.039 0.000 0.870 70 N CB -0.385 38.106 38.487 0.008 0.000 0.975 70 N HN 0.282 nan 8.380 nan 0.000 0.433 71 E N -0.366 119.848 120.200 0.024 0.000 2.435 71 E HA -0.014 4.336 4.350 0.000 0.000 0.195 71 E C -0.027 176.294 176.600 -0.465 0.000 1.029 71 E CA 0.371 56.635 56.400 -0.225 0.000 0.865 71 E CB 0.069 29.582 29.700 -0.311 0.000 0.833 71 E HN 0.494 nan 8.360 nan 0.000 0.510 72 Y N -0.239 120.083 120.300 0.037 0.000 2.577 72 Y HA 0.339 4.889 4.550 0.000 0.000 0.307 72 Y C 1.064 176.967 175.900 0.005 0.000 0.940 72 Y CA -0.332 57.762 58.100 -0.009 0.000 1.132 72 Y CB 0.997 39.424 38.460 -0.055 0.000 1.184 72 Y HN 0.009 nan 8.280 nan 0.000 0.611 73 G N 1.471 110.318 108.800 0.079 0.000 2.341 73 G HA2 -0.400 3.560 3.960 0.000 0.000 0.292 73 G HA3 -0.400 3.560 3.960 0.000 0.000 0.292 73 G C 0.446 175.398 174.900 0.085 0.000 1.021 73 G CA 0.757 45.892 45.100 0.059 0.000 0.905 73 G HN 0.643 nan 8.290 nan 0.000 0.508 74 N N -2.198 116.566 118.700 0.108 0.000 2.741 74 N HA -0.183 4.557 4.740 0.000 0.000 0.250 74 N C 0.657 176.243 175.510 0.127 0.000 1.115 74 N CA 1.436 54.541 53.050 0.092 0.000 0.724 74 N CB -1.369 37.142 38.487 0.041 0.000 1.090 74 N HN 0.786 nan 8.380 nan 0.000 0.558 75 I N 0.944 121.634 120.570 0.200 0.000 2.668 75 I HA -0.066 4.104 4.170 0.000 0.000 0.285 75 I C 1.835 178.193 176.117 0.402 0.000 1.168 75 I CA 0.872 62.322 61.300 0.250 0.000 1.424 75 I CB 0.608 38.725 38.000 0.194 0.000 1.377 75 I HN 0.216 nan 8.210 nan 0.000 0.560 76 T N -0.176 114.569 114.554 0.318 0.000 2.985 76 T HA 0.196 4.546 4.350 0.000 0.000 0.254 76 T C -0.116 174.839 174.700 0.425 0.000 1.021 76 T CA -0.205 62.060 62.100 0.275 0.000 0.957 76 T CB 0.018 68.960 68.868 0.123 0.000 1.047 76 T HN 0.710 nan 8.240 nan 0.000 0.511 77 D N 0.748 121.429 120.400 0.469 0.000 2.653 77 D HA 0.521 5.161 4.640 0.000 0.000 0.258 77 D C -0.975 175.547 176.300 0.369 0.000 1.252 77 D CA -1.207 53.024 54.000 0.385 0.000 0.777 77 D CB 0.787 41.667 40.800 0.133 0.000 1.339 77 D HN 0.297 nan 8.370 nan 0.000 0.422 78 F N -2.070 117.973 119.950 0.155 0.000 2.686 78 F HA 0.821 5.348 4.527 0.000 0.000 0.311 78 F C -1.193 174.633 175.800 0.043 0.000 1.128 78 F CA -1.193 56.834 58.000 0.044 0.000 0.946 78 F CB 1.427 40.387 39.000 -0.066 0.000 1.336 78 F HN 0.223 nan 8.300 nan 0.000 0.457 79 R N 0.774 121.415 120.500 0.235 0.000 2.460 79 R HA 0.760 5.100 4.340 0.000 0.000 0.303 79 R C -0.948 175.511 176.300 0.265 0.000 0.968 79 R CA -0.630 55.549 56.100 0.131 0.000 0.889 79 R CB 1.944 32.296 30.300 0.088 0.000 1.123 79 R HN 0.909 nan 8.270 nan 0.000 0.455 80 T N 0.203 114.871 114.554 0.189 0.000 2.894 80 T HA 0.253 4.603 4.350 0.000 0.000 0.309 80 T C -0.878 173.874 174.700 0.085 0.000 1.208 80 T CA -0.564 61.667 62.100 0.219 0.000 1.016 80 T CB 1.410 70.551 68.868 0.455 0.000 1.192 80 T HN 0.494 nan 8.240 nan 0.000 0.491 81 S N 1.917 117.647 115.700 0.050 0.000 2.563 81 S HA 0.269 4.739 4.470 0.000 0.000 0.294 81 S C 1.701 176.256 174.600 -0.076 0.000 1.279 81 S CA 0.288 58.483 58.200 -0.009 0.000 1.069 81 S CB 0.111 63.300 63.200 -0.018 0.000 0.828 81 S HN 0.895 nan 8.310 nan 0.000 0.497 82 A N 5.012 127.742 122.820 -0.150 0.000 2.076 82 A HA 0.035 4.355 4.320 0.000 0.000 0.220 82 A C 2.302 179.756 177.584 -0.217 0.000 1.160 82 A CA 1.784 53.628 52.037 -0.323 0.000 0.653 82 A CB -1.132 17.455 19.000 -0.688 0.000 0.801 82 A HN 1.280 nan 8.150 nan 0.000 0.455 83 A N -0.356 122.380 122.820 -0.141 0.000 2.121 83 A HA -0.077 4.243 4.320 0.000 0.000 0.218 83 A C 1.402 178.909 177.584 -0.129 0.000 1.154 83 A CA 1.492 53.462 52.037 -0.112 0.000 0.679 83 A CB -0.331 18.624 19.000 -0.074 0.000 0.795 83 A HN 0.434 nan 8.150 nan 0.000 0.458 84 D N -0.356 119.941 120.400 -0.172 0.000 2.347 84 D HA 0.141 4.781 4.640 0.000 0.000 0.213 84 D C 0.764 176.849 176.300 -0.358 0.000 0.985 84 D CA 0.690 54.497 54.000 -0.322 0.000 0.879 84 D CB 0.037 40.577 40.800 -0.435 0.000 0.919 84 D HN 0.736 nan 8.370 nan 0.000 0.526 85 I N -4.732 115.753 120.570 -0.141 0.000 3.042 85 I HA 0.478 4.648 4.170 0.000 0.000 0.310 85 I C -0.774 175.429 176.117 0.144 0.000 1.117 85 I CA -1.557 59.766 61.300 0.039 0.000 1.003 85 I CB 1.780 39.869 38.000 0.150 0.000 1.228 85 I HN -0.244 nan 8.210 nan 0.000 0.443 86 W N 4.010 125.386 121.300 0.128 0.000 2.210 86 W HA 0.502 5.162 4.660 -0.000 0.000 0.330 86 W C -0.310 176.254 176.519 0.075 0.000 1.334 86 W CA 0.786 58.207 57.345 0.126 0.000 1.227 86 W CB 0.848 30.476 29.460 0.279 0.000 1.178 86 W HN 0.778 nan 8.180 nan 0.000 0.560 87 T N 4.854 118.854 114.554 -0.922 0.000 2.906 87 T HA 0.557 4.907 4.350 0.000 0.000 0.295 87 T C -2.628 170.972 174.700 -1.833 0.000 1.061 87 T CA -2.162 59.253 62.100 -1.141 0.000 1.000 87 T CB 1.746 70.305 68.868 -0.516 0.000 1.103 87 T HN 0.342 nan 8.240 nan 0.000 0.486 88 P HA 0.224 nan 4.420 nan 0.000 0.275 88 P C -0.378 176.706 177.300 -0.360 0.000 1.228 88 P CA -0.177 62.359 63.100 -0.940 0.000 0.786 88 P CB 0.588 31.972 31.700 -0.528 0.000 0.927 89 D N 2.425 122.783 120.400 -0.070 0.000 3.134 89 D HA 0.065 4.705 4.640 0.000 0.000 0.248 89 D C 0.196 176.607 176.300 0.184 0.000 1.273 89 D CA -0.294 53.753 54.000 0.079 0.000 0.904 89 D CB -0.506 40.413 40.800 0.197 0.000 1.089 89 D HN 0.088 nan 8.370 nan 0.000 0.478 90 I N 1.225 121.878 120.570 0.138 0.000 2.533 90 I HA 0.151 4.321 4.170 0.000 0.000 0.284 90 I C 0.480 176.753 176.117 0.259 0.000 1.109 90 I CA 0.224 61.652 61.300 0.213 0.000 1.412 90 I CB 0.538 38.636 38.000 0.163 0.000 1.396 90 I HN 0.016 nan 8.210 nan 0.000 0.543 91 T N 4.589 119.338 114.554 0.326 0.000 2.933 91 T HA 0.587 4.937 4.350 0.000 0.000 0.305 91 T C -0.077 174.729 174.700 0.176 0.000 1.092 91 T CA -0.638 61.633 62.100 0.285 0.000 1.008 91 T CB 2.020 71.066 68.868 0.296 0.000 1.102 91 T HN 0.681 nan 8.240 nan 0.000 0.469 92 A N 1.331 124.135 122.820 -0.026 0.000 2.477 92 A HA 0.425 4.745 4.320 0.000 0.000 0.246 92 A C 0.163 177.755 177.584 0.015 0.000 1.078 92 A CA -0.026 51.716 52.037 -0.491 0.000 0.770 92 A CB -0.113 18.582 19.000 -0.507 0.000 1.011 92 A HN 0.887 nan 8.150 nan 0.000 0.494 93 Y N 1.217 121.430 120.300 -0.145 0.000 2.523 93 Y HA 0.064 4.614 4.550 -0.000 0.000 0.279 93 Y C 1.776 177.712 175.900 0.060 0.000 1.139 93 Y CA 0.663 58.813 58.100 0.083 0.000 1.296 93 Y CB -0.037 38.468 38.460 0.075 0.000 1.045 93 Y HN 0.736 nan 8.280 nan 0.000 0.538 94 S N -1.514 114.261 115.700 0.126 0.000 2.977 94 S HA 0.208 4.678 4.470 0.000 0.000 0.250 94 S C 0.228 174.902 174.600 0.123 0.000 1.005 94 S CA -0.463 57.809 58.200 0.120 0.000 1.081 94 S CB -0.551 62.724 63.200 0.125 0.000 1.018 94 S HN 0.143 nan 8.310 nan 0.000 0.539 95 S N 1.468 117.219 115.700 0.085 0.000 2.584 95 S HA 0.360 4.830 4.470 0.000 0.000 0.270 95 S C 1.024 175.669 174.600 0.076 0.000 1.346 95 S CA 0.437 58.697 58.200 0.101 0.000 1.018 95 S CB 0.852 64.089 63.200 0.061 0.000 0.899 95 S HN 0.697 nan 8.310 nan 0.000 0.542 96 T N -1.477 113.119 114.554 0.069 0.000 3.003 96 T HA 0.397 4.747 4.350 0.000 0.000 0.261 96 T C 0.375 175.089 174.700 0.024 0.000 1.003 96 T CA -0.567 61.555 62.100 0.036 0.000 0.917 96 T CB -0.005 68.873 68.868 0.018 0.000 1.084 96 T HN 0.571 nan 8.240 nan 0.000 0.522 97 R N 1.229 121.748 120.500 0.032 0.000 2.740 97 R HA 0.534 4.874 4.340 0.000 0.000 0.273 97 R C -3.300 173.011 176.300 0.019 0.000 0.998 97 R CA -2.042 54.070 56.100 0.020 0.000 0.900 97 R CB 0.643 30.959 30.300 0.026 0.000 1.223 97 R HN 0.055 nan 8.270 nan 0.000 0.466 98 P HA 0.016 nan 4.420 nan 0.000 0.268 98 P C 0.030 177.340 177.300 0.018 0.000 1.204 98 P CA -0.286 62.813 63.100 -0.002 0.000 0.768 98 P CB 0.533 32.226 31.700 -0.012 0.000 0.842 99 V N 3.917 123.849 119.914 0.030 0.000 2.901 99 V HA -0.053 4.067 4.120 0.000 0.000 0.307 99 V C 0.039 176.144 176.094 0.019 0.000 1.084 99 V CA 0.549 62.879 62.300 0.048 0.000 1.184 99 V CB 0.171 32.045 31.823 0.085 0.000 0.941 99 V HN 0.467 nan 8.190 nan 0.000 0.493 100 Q N 4.460 124.262 119.800 0.004 0.000 2.322 100 Q HA 0.497 4.837 4.340 0.000 0.000 0.265 100 Q C -0.988 174.992 176.000 -0.033 0.000 0.985 100 Q CA -0.689 55.107 55.803 -0.012 0.000 0.849 100 Q CB 2.195 30.926 28.738 -0.011 0.000 1.274 100 Q HN 0.668 nan 8.270 nan 0.000 0.449 101 V N 4.731 124.630 119.914 -0.024 0.000 2.498 101 V HA 0.117 4.237 4.120 0.000 0.000 0.279 101 V C 0.791 176.863 176.094 -0.037 0.000 1.048 101 V CA 0.090 62.369 62.300 -0.035 0.000 0.967 101 V CB 0.982 32.800 31.823 -0.008 0.000 0.988 101 V HN 0.798 nan 8.190 nan 0.000 0.473 102 L N 3.638 124.829 121.223 -0.054 0.000 2.664 102 L HA 0.230 4.570 4.340 0.000 0.000 0.233 102 L C 0.894 177.737 176.870 -0.044 0.000 1.113 102 L CA 0.240 55.054 54.840 -0.044 0.000 0.896 102 L CB 0.386 42.419 42.059 -0.043 0.000 1.163 102 L HN 0.792 nan 8.230 nan 0.000 0.497 103 S N -1.710 113.957 115.700 -0.055 0.000 2.667 103 S HA 0.703 5.173 4.470 0.000 0.000 0.292 103 S C -2.751 171.832 174.600 -0.029 0.000 1.126 103 S CA -1.406 56.756 58.200 -0.063 0.000 0.881 103 S CB 1.377 64.501 63.200 -0.126 0.000 1.132 103 S HN -0.237 nan 8.310 nan 0.000 0.492 104 P HA 0.194 nan 4.420 nan 0.000 0.268 104 P C -1.067 176.275 177.300 0.069 0.000 1.208 104 P CA -0.078 63.034 63.100 0.020 0.000 0.777 104 P CB 0.120 31.827 31.700 0.013 0.000 0.875 105 Q N 1.714 121.591 119.800 0.129 0.000 2.508 105 Q HA 0.489 4.829 4.340 0.000 0.000 0.247 105 Q C -0.649 175.482 176.000 0.217 0.000 1.047 105 Q CA -0.080 55.911 55.803 0.314 0.000 0.783 105 Q CB 0.527 29.447 28.738 0.304 0.000 1.172 105 Q HN 0.414 nan 8.270 nan 0.000 0.515 106 I N 1.108 121.832 120.570 0.256 0.000 2.569 106 I HA 0.605 4.775 4.170 0.000 0.000 0.290 106 I C -0.547 175.667 176.117 0.161 0.000 1.088 106 I CA -0.935 60.435 61.300 0.116 0.000 1.047 106 I CB 2.021 40.068 38.000 0.077 0.000 1.237 106 I HN 0.411 nan 8.210 nan 0.000 0.421 107 A N 5.731 128.567 122.820 0.027 0.000 2.306 107 A HA 0.838 5.158 4.320 0.000 0.000 0.330 107 A C -0.683 176.864 177.584 -0.062 0.000 1.146 107 A CA -0.521 51.513 52.037 -0.006 0.000 0.827 107 A CB 1.349 20.262 19.000 -0.146 0.000 1.178 107 A HN 0.434 nan 8.150 nan 0.000 0.490 108 V N 2.033 121.879 119.914 -0.112 0.000 2.384 108 V HA 0.415 4.535 4.120 0.000 0.000 0.287 108 V C -0.386 175.533 176.094 -0.291 0.000 1.020 108 V CA -0.432 61.764 62.300 -0.173 0.000 0.850 108 V CB 1.252 33.008 31.823 -0.112 0.000 0.987 108 V HN 0.606 nan 8.190 nan 0.000 0.436 109 V N 4.112 123.748 119.914 -0.464 0.000 2.398 109 V HA 0.513 4.633 4.120 0.000 0.000 0.286 109 V C 0.350 176.290 176.094 -0.257 0.000 1.026 109 V CA -0.258 61.761 62.300 -0.468 0.000 0.868 109 V CB 1.901 33.281 31.823 -0.740 0.000 0.982 109 V HN 0.921 nan 8.190 nan 0.000 0.443 110 T N 2.328 116.763 114.554 -0.199 0.000 2.945 110 T HA 0.300 4.650 4.350 0.000 0.000 0.286 110 T C 1.118 175.460 174.700 -0.596 0.000 1.025 110 T CA -0.099 61.863 62.100 -0.230 0.000 1.039 110 T CB 1.126 69.833 68.868 -0.269 0.000 1.068 110 T HN 0.992 nan 8.240 nan 0.000 0.497 111 H N 0.474 118.935 119.070 -1.015 0.000 2.518 111 H HA -0.052 4.504 4.556 -0.000 0.000 0.289 111 H C 1.362 176.148 175.328 -0.903 0.000 1.051 111 H CA 1.604 56.527 56.048 -1.875 0.000 1.280 111 H CB -0.120 28.640 29.762 -1.669 0.000 1.380 111 H HN 0.530 nan 8.280 nan 0.000 0.566 112 D N -0.068 119.728 120.400 -1.006 0.000 2.363 112 D HA 0.045 4.685 4.640 0.000 0.000 0.226 112 D C 1.683 177.777 176.300 -0.343 0.000 1.020 112 D CA 0.600 54.251 54.000 -0.581 0.000 0.892 112 D CB -0.472 40.008 40.800 -0.533 0.000 0.900 112 D HN 0.668 nan 8.370 nan 0.000 0.531 113 G N -0.504 108.101 108.800 -0.325 0.000 2.175 113 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 113 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 113 G C 0.231 175.008 174.900 -0.205 0.000 0.982 113 G CA 0.188 45.187 45.100 -0.169 0.000 0.641 113 G HN 0.427 nan 8.290 nan 0.000 0.527 114 S N -0.440 115.097 115.700 -0.272 0.000 2.565 114 S HA 0.620 5.090 4.470 0.000 0.000 0.274 114 S C 0.291 174.658 174.600 -0.388 0.000 1.309 114 S CA -0.226 57.794 58.200 -0.301 0.000 1.043 114 S CB 2.357 65.400 63.200 -0.262 0.000 0.939 114 S HN 0.772 nan 8.310 nan 0.000 0.504 115 V N 3.520 123.076 119.914 -0.597 0.000 2.604 115 V HA 0.558 4.678 4.120 0.000 0.000 0.305 115 V C -0.502 175.176 176.094 -0.693 0.000 1.043 115 V CA -0.719 61.126 62.300 -0.758 0.000 0.888 115 V CB 1.697 32.718 31.823 -1.337 0.000 0.995 115 V HN 0.849 nan 8.190 nan 0.000 0.429 116 M N 5.885 125.235 119.600 -0.417 0.000 2.190 116 M HA 0.700 5.180 4.480 0.000 0.000 0.312 116 M C -1.887 174.386 176.300 -0.046 0.000 0.990 116 M CA -0.513 54.656 55.300 -0.218 0.000 0.927 116 M CB 1.438 33.950 32.600 -0.146 0.000 1.571 116 M HN 0.558 nan 8.290 nan 0.000 0.427 117 F N 7.023 126.888 119.950 -0.142 0.000 2.562 117 F HA 0.686 5.214 4.527 0.000 0.000 0.319 117 F C -1.723 174.066 175.800 -0.018 0.000 1.154 117 F CA -1.383 56.595 58.000 -0.037 0.000 0.931 117 F CB 1.258 40.324 39.000 0.110 0.000 1.198 117 F HN 0.558 nan 8.300 nan 0.000 0.444 118 I N 8.403 128.765 120.570 -0.347 0.000 2.782 118 I HA 0.241 4.411 4.170 0.000 0.000 0.279 118 I C -2.514 173.312 176.117 -0.485 0.000 1.247 118 I CA -1.602 59.465 61.300 -0.388 0.000 1.062 118 I CB 1.032 38.899 38.000 -0.221 0.000 1.421 118 I HN 0.310 nan 8.210 nan 0.000 0.558 119 P HA 0.242 nan 4.420 nan 0.000 0.275 119 P C -0.308 176.839 177.300 -0.255 0.000 1.227 119 P CA -0.095 62.731 63.100 -0.456 0.000 0.781 119 P CB 1.545 32.941 31.700 -0.507 0.000 0.906 120 A N 3.795 126.498 122.820 -0.195 0.000 2.310 120 A HA 0.520 4.840 4.320 0.000 0.000 0.299 120 A C -0.116 177.378 177.584 -0.151 0.000 1.147 120 A CA -0.193 51.806 52.037 -0.064 0.000 0.818 120 A CB 0.304 19.306 19.000 0.003 0.000 1.096 120 A HN 0.607 nan 8.150 nan 0.000 0.495 121 Q N 0.161 119.778 119.800 -0.305 0.000 2.462 121 Q HA 0.524 4.864 4.340 0.000 0.000 0.285 121 Q C -0.841 174.897 176.000 -0.435 0.000 1.035 121 Q CA -0.723 54.871 55.803 -0.348 0.000 0.799 121 Q CB 2.484 31.027 28.738 -0.325 0.000 1.452 121 Q HN 0.757 nan 8.270 nan 0.000 0.404 122 R N 1.527 121.904 120.500 -0.205 0.000 2.387 122 R HA 0.621 4.961 4.340 0.000 0.000 0.314 122 R C -1.775 174.531 176.300 0.011 0.000 0.958 122 R CA -0.677 55.367 56.100 -0.092 0.000 0.846 122 R CB 0.832 31.111 30.300 -0.035 0.000 1.147 122 R HN 0.588 nan 8.270 nan 0.000 0.447 123 L N 2.869 124.172 121.223 0.134 0.000 2.381 123 L HA 0.443 4.783 4.340 0.000 0.000 0.274 123 L C -1.181 175.851 176.870 0.270 0.000 0.988 123 L CA -0.026 54.960 54.840 0.244 0.000 0.824 123 L CB 2.356 44.677 42.059 0.436 0.000 1.263 123 L HN 0.527 nan 8.230 nan 0.000 0.410 124 S N 5.356 121.177 115.700 0.202 0.000 2.480 124 S HA 0.762 5.232 4.470 0.000 0.000 0.286 124 S C -0.736 174.008 174.600 0.240 0.000 1.180 124 S CA -0.309 57.992 58.200 0.169 0.000 1.075 124 S CB 0.383 63.623 63.200 0.067 0.000 0.996 124 S HN 0.507 nan 8.310 nan 0.000 0.487 125 F N -0.188 119.762 119.950 0.001 0.000 2.643 125 F HA 0.654 5.181 4.527 0.000 0.000 0.314 125 F C -0.828 174.965 175.800 -0.013 0.000 1.096 125 F CA -1.641 56.349 58.000 -0.015 0.000 0.953 125 F CB 0.970 39.944 39.000 -0.042 0.000 1.345 125 F HN 0.264 nan 8.300 nan 0.000 0.468 126 M N 3.068 122.625 119.600 -0.072 0.000 2.307 126 M HA 0.325 4.805 4.480 0.000 0.000 0.346 126 M C -0.754 175.399 176.300 -0.245 0.000 1.552 126 M CA 0.230 55.453 55.300 -0.128 0.000 1.116 126 M CB 0.258 32.870 32.600 0.019 0.000 1.889 126 M HN 0.719 nan 8.290 nan 0.000 0.460 127 c N 4.030 122.449 118.600 -0.302 0.000 2.989 127 c HA 0.301 4.871 4.570 0.000 0.000 0.397 127 c C -1.394 172.620 174.090 -0.128 0.000 1.022 127 c CA -0.982 55.202 56.329 -0.242 0.000 1.232 127 c CB 1.435 43.630 42.510 -0.526 0.000 1.638 127 c HN 0.879 nan 8.230 nan 0.000 0.534 128 D N 6.679 127.048 120.400 -0.052 0.000 2.347 128 D HA 0.412 5.052 4.640 0.000 0.000 0.235 128 D C -1.352 174.931 176.300 -0.028 0.000 1.149 128 D CA -1.848 52.130 54.000 -0.037 0.000 0.850 128 D CB 1.605 42.389 40.800 -0.026 0.000 1.061 128 D HN 0.534 nan 8.370 nan 0.000 0.487 129 P HA 0.054 nan 4.420 nan 0.000 0.255 129 P C -0.118 177.125 177.300 -0.094 0.000 1.301 129 P CA -0.242 62.829 63.100 -0.048 0.000 0.817 129 P CB -0.143 31.562 31.700 0.009 0.000 1.259 130 T N 0.852 115.366 114.554 -0.067 0.000 2.866 130 T HA 0.282 4.632 4.350 0.000 0.000 0.293 130 T C 1.517 176.161 174.700 -0.094 0.000 1.005 130 T CA 1.659 63.722 62.100 -0.061 0.000 1.162 130 T CB -0.134 68.708 68.868 -0.042 0.000 0.968 130 T HN 0.391 nan 8.240 nan 0.000 0.530 131 G N 2.184 110.935 108.800 -0.083 0.000 2.194 131 G HA2 -0.286 3.674 3.960 0.000 0.000 0.236 131 G HA3 -0.286 3.674 3.960 0.000 0.000 0.236 131 G C 1.095 175.917 174.900 -0.129 0.000 0.987 131 G CA 0.177 45.219 45.100 -0.096 0.000 0.635 131 G HN 0.687 nan 8.290 nan 0.000 0.520 132 V N 2.103 121.921 119.914 -0.160 0.000 2.594 132 V HA -0.013 4.107 4.120 0.000 0.000 0.253 132 V C 1.963 178.041 176.094 -0.026 0.000 1.069 132 V CA 2.809 65.008 62.300 -0.168 0.000 1.082 132 V CB -0.173 31.563 31.823 -0.145 0.000 0.680 132 V HN 0.682 nan 8.190 nan 0.000 0.469 133 D N -0.160 120.234 120.400 -0.010 0.000 2.561 133 D HA 0.124 4.764 4.640 0.000 0.000 0.232 133 D C 0.390 176.684 176.300 -0.011 0.000 1.198 133 D CA 0.564 54.569 54.000 0.007 0.000 0.826 133 D CB -0.071 40.738 40.800 0.015 0.000 0.992 133 D HN 0.556 nan 8.370 nan 0.000 0.490 134 S N -1.850 113.834 115.700 -0.026 0.000 2.599 134 S HA 0.327 4.797 4.470 0.000 0.000 0.287 134 S C 0.807 175.389 174.600 -0.029 0.000 1.105 134 S CA -0.801 57.382 58.200 -0.028 0.000 0.899 134 S CB 2.455 65.633 63.200 -0.037 0.000 1.100 134 S HN -0.038 nan 8.310 nan 0.000 0.482 135 E N 0.620 120.807 120.200 -0.023 0.000 2.118 135 E HA -0.215 4.135 4.350 0.000 0.000 0.195 135 E C 1.782 178.366 176.600 -0.027 0.000 0.992 135 E CA 1.609 57.998 56.400 -0.020 0.000 0.804 135 E CB -0.082 29.609 29.700 -0.015 0.000 0.741 135 E HN 0.761 nan 8.360 nan 0.000 0.458 136 E N 0.803 120.982 120.200 -0.036 0.000 2.274 136 E HA -0.063 4.287 4.350 0.000 0.000 0.194 136 E C 0.954 177.513 176.600 -0.068 0.000 0.996 136 E CA 1.093 57.468 56.400 -0.043 0.000 0.840 136 E CB -0.148 29.529 29.700 -0.039 0.000 0.772 136 E HN 0.265 nan 8.360 nan 0.000 0.491 137 G N 0.655 109.400 108.800 -0.091 0.000 2.796 137 G HA2 -0.084 3.876 3.960 0.000 0.000 0.226 137 G HA3 -0.084 3.876 3.960 0.000 0.000 0.226 137 G C -0.170 174.587 174.900 -0.239 0.000 1.381 137 G CA 0.172 45.171 45.100 -0.169 0.000 0.867 137 G HN 0.730 nan 8.290 nan 0.000 0.552 138 A N -1.013 121.528 122.820 -0.466 0.000 2.294 138 A HA 0.957 5.277 4.320 0.000 0.000 0.330 138 A C 0.304 177.683 177.584 -0.342 0.000 1.133 138 A CA 0.603 52.359 52.037 -0.469 0.000 0.836 138 A CB 1.579 20.141 19.000 -0.729 0.000 1.190 138 A HN 1.665 nan 8.150 nan 0.000 0.492 139 T N 0.270 114.756 114.554 -0.112 0.000 2.881 139 T HA 0.558 4.908 4.350 0.000 0.000 0.290 139 T C -0.926 173.855 174.700 0.135 0.000 1.000 139 T CA -0.220 61.910 62.100 0.050 0.000 0.978 139 T CB 0.858 69.740 68.868 0.024 0.000 0.997 139 T HN 0.767 nan 8.240 nan 0.000 0.443 140 c N 1.996 120.745 118.600 0.248 0.000 3.080 140 c HA 1.021 5.591 4.570 0.000 0.000 0.307 140 c C -0.370 173.851 174.090 0.219 0.000 1.311 140 c CA -0.570 55.912 56.329 0.255 0.000 1.533 140 c CB 1.494 44.216 42.510 0.353 0.000 1.970 140 c HN 1.109 nan 8.230 nan 0.000 0.467 141 A N 0.527 123.480 122.820 0.221 0.000 2.549 141 A HA 0.879 5.199 4.320 0.000 0.000 0.297 141 A C -1.601 176.010 177.584 0.046 0.000 1.061 141 A CA -0.455 51.629 52.037 0.078 0.000 0.690 141 A CB 1.631 20.656 19.000 0.043 0.000 1.287 141 A HN 1.484 nan 8.150 nan 0.000 0.402 142 V N 1.713 121.524 119.914 -0.172 0.000 2.777 142 V HA 0.558 4.678 4.120 0.000 0.000 0.306 142 V C -1.091 174.811 176.094 -0.320 0.000 1.112 142 V CA -0.707 61.408 62.300 -0.308 0.000 0.917 142 V CB 1.968 33.355 31.823 -0.727 0.000 1.018 142 V HN 0.918 nan 8.190 nan 0.000 0.426 143 K N 5.541 125.763 120.400 -0.297 0.000 2.143 143 K HA 0.617 4.937 4.320 0.000 0.000 0.272 143 K C -1.458 174.750 176.600 -0.653 0.000 1.001 143 K CA -0.096 56.016 56.287 -0.291 0.000 0.915 143 K CB 1.477 33.899 32.500 -0.130 0.000 1.047 143 K HN 0.557 nan 8.250 nan 0.000 0.458 144 F N 0.358 120.064 119.950 -0.407 0.000 2.520 144 F HA 0.617 5.144 4.527 -0.000 0.000 0.322 144 F C 0.716 176.256 175.800 -0.434 0.000 1.103 144 F CA -0.372 57.398 58.000 -0.384 0.000 0.926 144 F CB 2.492 41.472 39.000 -0.034 0.000 1.154 144 F HN 0.655 nan 8.300 nan 0.000 0.453 145 G N 0.351 108.984 108.800 -0.279 0.000 2.488 145 G HA2 0.370 4.330 3.960 0.000 0.000 0.301 145 G HA3 0.370 4.330 3.960 0.000 0.000 0.301 145 G C -1.606 173.511 174.900 0.361 0.000 1.339 145 G CA -0.874 44.268 45.100 0.070 0.000 0.803 145 G HN 0.591 nan 8.290 nan 0.000 0.482 146 S N -0.636 115.301 115.700 0.395 0.000 2.562 146 S HA 0.125 4.595 4.470 0.000 0.000 0.281 146 S C 1.028 175.947 174.600 0.532 0.000 1.333 146 S CA -0.030 58.433 58.200 0.439 0.000 1.052 146 S CB 0.289 63.741 63.200 0.420 0.000 0.884 146 S HN 0.551 nan 8.310 nan 0.000 0.506 147 W N 3.986 125.442 121.300 0.261 0.000 2.443 147 W HA -0.028 4.632 4.660 -0.000 0.000 0.296 147 W C 1.429 177.981 176.519 0.055 0.000 1.202 147 W CA 1.572 59.003 57.345 0.143 0.000 1.312 147 W CB 0.005 29.519 29.460 0.090 0.000 1.120 147 W HN 0.719 nan 8.180 nan 0.000 0.536 148 V N -3.463 116.519 119.914 0.114 0.000 3.604 148 V HA 0.253 4.373 4.120 0.000 0.000 0.277 148 V C -0.522 175.469 176.094 -0.173 0.000 1.399 148 V CA -0.165 62.063 62.300 -0.119 0.000 1.034 148 V CB -0.841 30.874 31.823 -0.179 0.000 0.824 148 V HN -0.034 nan 8.190 nan 0.000 0.439 149 Y N 2.724 123.107 120.300 0.138 0.000 2.328 149 Y HA 0.695 5.245 4.550 -0.000 0.000 0.337 149 Y C 1.147 177.096 175.900 0.082 0.000 1.008 149 Y CA -0.015 58.153 58.100 0.113 0.000 1.129 149 Y CB 1.553 40.094 38.460 0.136 0.000 1.185 149 Y HN 0.309 nan 8.280 nan 0.000 0.476 150 S N 0.926 116.698 115.700 0.119 0.000 2.634 150 S HA 0.261 4.731 4.470 0.000 0.000 0.261 150 S C 1.519 176.018 174.600 -0.168 0.000 1.271 150 S CA -0.247 57.797 58.200 -0.259 0.000 0.985 150 S CB 0.944 63.784 63.200 -0.601 0.000 0.968 150 S HN 0.924 nan 8.310 nan 0.000 0.568 151 G N -0.430 108.142 108.800 -0.381 0.000 2.559 151 G HA2 -0.025 3.935 3.960 0.000 0.000 0.216 151 G HA3 -0.025 3.935 3.960 0.000 0.000 0.216 151 G C 0.605 175.486 174.900 -0.033 0.000 1.126 151 G CA 0.165 45.145 45.100 -0.201 0.000 0.778 151 G HN 0.609 nan 8.290 nan 0.000 0.543 152 F N 0.368 120.256 119.950 -0.103 0.000 2.780 152 F HA 0.270 4.797 4.527 0.000 0.000 0.299 152 F C 2.173 177.963 175.800 -0.016 0.000 1.146 152 F CA 0.036 58.006 58.000 -0.049 0.000 1.428 152 F CB 0.306 39.275 39.000 -0.052 0.000 1.115 152 F HN 0.227 nan 8.300 nan 0.000 0.583 153 E N -0.785 119.521 120.200 0.178 0.000 2.357 153 E HA 0.291 4.641 4.350 0.000 0.000 0.202 153 E C 0.159 176.771 176.600 0.021 0.000 0.855 153 E CA 0.380 56.848 56.400 0.113 0.000 1.048 153 E CB 0.947 30.792 29.700 0.241 0.000 1.037 153 E HN 0.035 nan 8.360 nan 0.000 0.499 154 I N 1.727 122.332 120.570 0.058 0.000 2.439 154 I HA 0.266 4.436 4.170 0.000 0.000 0.285 154 I C -1.042 175.117 176.117 0.071 0.000 1.021 154 I CA -0.862 60.464 61.300 0.043 0.000 1.091 154 I CB 1.668 39.708 38.000 0.066 0.000 1.242 154 I HN -0.020 nan 8.210 nan 0.000 0.439 155 D N 6.588 127.028 120.400 0.066 0.000 2.229 155 D HA 0.619 5.259 4.640 0.000 0.000 0.249 155 D C -0.894 175.451 176.300 0.076 0.000 1.027 155 D CA -0.078 53.962 54.000 0.066 0.000 0.923 155 D CB 1.548 42.386 40.800 0.064 0.000 1.174 155 D HN 0.293 nan 8.370 nan 0.000 0.443 156 L N 1.988 123.255 121.223 0.073 0.000 2.333 156 L HA 0.575 4.915 4.340 0.000 0.000 0.269 156 L C 0.015 176.923 176.870 0.063 0.000 1.010 156 L CA -0.874 54.012 54.840 0.077 0.000 0.818 156 L CB 1.913 44.023 42.059 0.085 0.000 1.306 156 L HN 0.313 nan 8.230 nan 0.000 0.430 157 K N 0.657 121.091 120.400 0.058 0.000 2.532 157 K HA 0.576 4.896 4.320 0.000 0.000 0.265 157 K C -1.213 175.408 176.600 0.036 0.000 0.948 157 K CA -0.478 55.836 56.287 0.045 0.000 0.842 157 K CB 2.487 35.013 32.500 0.044 0.000 1.392 157 K HN 0.705 nan 8.250 nan 0.000 0.436 158 T N -0.993 113.579 114.554 0.030 0.000 2.918 158 T HA 0.306 4.656 4.350 0.000 0.000 0.286 158 T C 0.262 174.970 174.700 0.013 0.000 1.026 158 T CA -0.697 61.414 62.100 0.019 0.000 1.031 158 T CB 1.402 70.286 68.868 0.027 0.000 1.046 158 T HN 0.488 nan 8.240 nan 0.000 0.479 159 D N 0.453 120.856 120.400 0.004 0.000 2.249 159 D HA 0.104 4.744 4.640 0.000 0.000 0.205 159 D C 0.772 177.075 176.300 0.006 0.000 0.962 159 D CA 1.015 55.017 54.000 0.003 0.000 0.860 159 D CB 0.550 41.347 40.800 -0.005 0.000 0.955 159 D HN 0.678 nan 8.370 nan 0.000 0.505 160 T N -0.317 114.242 114.554 0.009 0.000 2.868 160 T HA 0.199 4.549 4.350 0.000 0.000 0.306 160 T C -1.027 173.684 174.700 0.018 0.000 1.224 160 T CA -0.712 61.395 62.100 0.012 0.000 1.012 160 T CB 1.832 70.706 68.868 0.010 0.000 1.221 160 T HN -0.167 nan 8.240 nan 0.000 0.499 161 D N 1.024 121.434 120.400 0.018 0.000 2.349 161 D HA 0.129 4.769 4.640 0.000 0.000 0.214 161 D C 0.166 176.477 176.300 0.018 0.000 1.063 161 D CA 0.022 54.034 54.000 0.021 0.000 0.847 161 D CB 0.227 41.038 40.800 0.018 0.000 0.933 161 D HN 0.231 nan 8.370 nan 0.000 0.513 162 Q N 1.027 120.837 119.800 0.016 0.000 2.296 162 Q HA 0.283 4.623 4.340 0.000 0.000 0.257 162 Q C -0.155 175.858 176.000 0.021 0.000 0.942 162 Q CA -0.649 55.162 55.803 0.013 0.000 0.939 162 Q CB 2.240 30.984 28.738 0.010 0.000 1.198 162 Q HN 0.056 nan 8.270 nan 0.000 0.429 163 V N 2.677 122.602 119.914 0.020 0.000 2.673 163 V HA -0.106 4.014 4.120 0.000 0.000 0.303 163 V C 0.550 176.663 176.094 0.032 0.000 1.046 163 V CA -0.043 62.278 62.300 0.035 0.000 1.126 163 V CB 0.642 32.472 31.823 0.013 0.000 0.934 163 V HN 0.656 nan 8.190 nan 0.000 0.487 164 D N 4.316 124.743 120.400 0.045 0.000 2.346 164 D HA 0.110 4.750 4.640 0.000 0.000 0.260 164 D C 0.455 176.784 176.300 0.049 0.000 1.252 164 D CA 0.306 54.331 54.000 0.041 0.000 0.895 164 D CB 0.586 41.413 40.800 0.044 0.000 1.097 164 D HN 0.458 nan 8.370 nan 0.000 0.489 165 L N 2.971 124.221 121.223 0.045 0.000 2.769 165 L HA 0.054 4.394 4.340 0.000 0.000 0.240 165 L C 1.986 178.912 176.870 0.093 0.000 1.163 165 L CA -0.048 54.834 54.840 0.070 0.000 0.962 165 L CB 0.019 42.088 42.059 0.016 0.000 1.258 165 L HN 0.393 nan 8.230 nan 0.000 0.513 166 S N -2.006 113.733 115.700 0.065 0.000 2.507 166 S HA -0.056 4.414 4.470 0.000 0.000 0.235 166 S C 1.436 176.076 174.600 0.066 0.000 0.988 166 S CA 0.801 59.038 58.200 0.061 0.000 0.944 166 S CB -0.033 63.196 63.200 0.047 0.000 0.762 166 S HN 0.283 nan 8.310 nan 0.000 0.526 167 S N 0.030 115.765 115.700 0.058 0.000 2.663 167 S HA 0.323 4.793 4.470 0.000 0.000 0.243 167 S C -0.347 174.272 174.600 0.031 0.000 1.009 167 S CA -0.725 57.488 58.200 0.021 0.000 0.988 167 S CB -0.197 62.961 63.200 -0.070 0.000 0.896 167 S HN 0.635 nan 8.310 nan 0.000 0.502 168 Y N 2.687 122.989 120.300 0.004 0.000 2.442 168 Y HA 0.194 4.744 4.550 -0.000 0.000 0.330 168 Y C 0.054 176.013 175.900 0.097 0.000 1.129 168 Y CA -0.868 57.254 58.100 0.037 0.000 1.365 168 Y CB 0.147 38.626 38.460 0.031 0.000 1.233 168 Y HN 0.296 nan 8.280 nan 0.000 0.529 169 Y N 6.296 126.212 120.300 -0.640 0.000 2.677 169 Y HA 0.224 4.774 4.550 0.000 0.000 0.335 169 Y C 0.956 176.764 175.900 -0.154 0.000 1.162 169 Y CA -0.476 57.415 58.100 -0.348 0.000 1.483 169 Y CB 0.562 38.792 38.460 -0.383 0.000 1.209 169 Y HN 0.792 nan 8.280 nan 0.000 0.528 170 A N 3.598 126.243 122.820 -0.293 0.000 2.070 170 A HA -0.087 4.233 4.320 0.000 0.000 0.220 170 A C 1.648 178.965 177.584 -0.444 0.000 1.159 170 A CA 1.683 53.571 52.037 -0.250 0.000 0.656 170 A CB -0.309 18.618 19.000 -0.122 0.000 0.800 170 A HN 0.631 nan 8.150 nan 0.000 0.453 171 S N -0.379 114.684 115.700 -1.061 0.000 2.651 171 S HA 0.232 4.702 4.470 0.000 0.000 0.246 171 S C 0.474 174.665 174.600 -0.683 0.000 1.039 171 S CA -0.058 57.674 58.200 -0.779 0.000 1.013 171 S CB -0.005 62.874 63.200 -0.535 0.000 0.861 171 S HN 0.493 nan 8.310 nan 0.000 0.485 172 S N 1.854 117.219 115.700 -0.557 0.000 2.566 172 S HA 0.073 4.543 4.470 0.000 0.000 0.280 172 S C 1.412 176.003 174.600 -0.014 0.000 1.343 172 S CA -0.151 58.046 58.200 -0.006 0.000 1.036 172 S CB 0.408 63.692 63.200 0.139 0.000 0.866 172 S HN 0.202 nan 8.310 nan 0.000 0.526 173 K N 2.050 122.432 120.400 -0.029 0.000 2.280 173 K HA -0.029 4.291 4.320 0.000 0.000 0.202 173 K C -0.335 175.950 176.600 -0.525 0.000 1.047 173 K CA 1.188 57.293 56.287 -0.302 0.000 0.942 173 K CB -0.276 31.959 32.500 -0.442 0.000 0.739 173 K HN 0.643 nan 8.250 nan 0.000 0.457 174 Y N 1.209 121.623 120.300 0.190 0.000 2.409 174 Y HA 0.184 4.734 4.550 -0.000 0.000 0.343 174 Y C 0.204 176.255 175.900 0.251 0.000 0.973 174 Y CA -1.499 56.747 58.100 0.243 0.000 1.064 174 Y CB 1.322 39.982 38.460 0.333 0.000 1.207 174 Y HN -0.013 nan 8.280 nan 0.000 0.452 175 E N 2.644 123.016 120.200 0.288 0.000 2.242 175 E HA 0.502 4.852 4.350 0.000 0.000 0.275 175 E C -1.008 175.638 176.600 0.078 0.000 1.002 175 E CA -0.785 55.705 56.400 0.150 0.000 0.841 175 E CB 1.440 31.189 29.700 0.081 0.000 1.109 175 E HN 0.346 nan 8.360 nan 0.000 0.394 176 I N 3.884 124.365 120.570 -0.148 0.000 2.325 176 I HA 0.046 4.216 4.170 0.000 0.000 0.291 176 I C 0.945 177.021 176.117 -0.067 0.000 1.019 176 I CA -0.320 60.882 61.300 -0.164 0.000 1.302 176 I CB 0.737 38.471 38.000 -0.443 0.000 1.401 176 I HN 0.793 nan 8.210 nan 0.000 0.485 177 L N 4.437 125.660 121.223 -0.001 0.000 2.202 177 L HA 0.061 4.401 4.340 0.000 0.000 0.205 177 L C 0.711 177.574 176.870 -0.012 0.000 1.083 177 L CA 0.622 55.460 54.840 -0.003 0.000 0.790 177 L CB -0.123 41.941 42.059 0.008 0.000 0.942 177 L HN 0.798 nan 8.230 nan 0.000 0.452 178 S N -1.280 114.415 115.700 -0.007 0.000 2.567 178 S HA 0.779 5.249 4.470 0.000 0.000 0.270 178 S C -1.093 173.498 174.600 -0.015 0.000 1.152 178 S CA -0.433 57.759 58.200 -0.014 0.000 0.835 178 S CB 2.337 65.534 63.200 -0.004 0.000 1.115 178 S HN 0.088 nan 8.310 nan 0.000 0.459 179 A N 1.454 124.259 122.820 -0.025 0.000 2.466 179 A HA 0.819 5.139 4.320 0.000 0.000 0.284 179 A C -0.268 177.301 177.584 -0.026 0.000 1.049 179 A CA -0.284 51.732 52.037 -0.034 0.000 0.760 179 A CB 0.993 19.959 19.000 -0.056 0.000 1.274 179 A HN 1.733 nan 8.150 nan 0.000 0.412 180 T N -0.116 114.422 114.554 -0.027 0.000 2.924 180 T HA 0.776 5.126 4.350 0.000 0.000 0.291 180 T C -0.719 173.967 174.700 -0.024 0.000 1.045 180 T CA -0.680 61.412 62.100 -0.014 0.000 1.015 180 T CB 1.672 70.537 68.868 -0.006 0.000 1.103 180 T HN 0.965 nan 8.240 nan 0.000 0.496 181 Q N 0.603 120.406 119.800 0.005 0.000 2.294 181 Q HA 0.590 4.930 4.340 0.000 0.000 0.264 181 Q C -1.586 174.436 176.000 0.036 0.000 0.992 181 Q CA -0.870 54.948 55.803 0.026 0.000 0.747 181 Q CB 1.740 30.539 28.738 0.101 0.000 1.262 181 Q HN 0.619 nan 8.270 nan 0.000 0.452 182 T N 2.169 116.742 114.554 0.031 0.000 2.879 182 T HA 0.361 4.711 4.350 0.000 0.000 0.290 182 T C -0.657 174.067 174.700 0.039 0.000 0.993 182 T CA -0.705 61.413 62.100 0.030 0.000 0.975 182 T CB 1.555 70.434 68.868 0.020 0.000 0.981 182 T HN 0.561 nan 8.240 nan 0.000 0.439 183 R N 2.795 123.319 120.500 0.042 0.000 2.489 183 R HA 0.187 4.527 4.340 0.000 0.000 0.287 183 R C -0.505 175.818 176.300 0.039 0.000 1.053 183 R CA 0.226 56.354 56.100 0.045 0.000 1.036 183 R CB 0.390 30.716 30.300 0.044 0.000 0.966 183 R HN 0.626 nan 8.270 nan 0.000 0.432 184 Q N 2.850 122.676 119.800 0.042 0.000 2.375 184 Q HA 0.405 4.745 4.340 0.000 0.000 0.271 184 Q C -1.338 174.681 176.000 0.032 0.000 1.074 184 Q CA -1.082 54.742 55.803 0.035 0.000 0.808 184 Q CB 3.034 31.792 28.738 0.034 0.000 1.327 184 Q HN 0.366 nan 8.270 nan 0.000 0.441 185 V N 2.452 122.375 119.914 0.015 0.000 2.378 185 V HA 0.298 4.418 4.120 0.000 0.000 0.288 185 V C -0.408 175.654 176.094 -0.054 0.000 1.016 185 V CA -0.818 61.465 62.300 -0.028 0.000 0.840 185 V CB 1.097 32.903 31.823 -0.028 0.000 0.994 185 V HN 0.691 nan 8.190 nan 0.000 0.431 186 Q N 3.840 123.584 119.800 -0.093 0.000 2.301 186 Q HA 0.625 4.965 4.340 0.000 0.000 0.267 186 Q C -1.169 174.698 176.000 -0.221 0.000 1.035 186 Q CA -0.805 54.926 55.803 -0.120 0.000 0.856 186 Q CB 2.454 31.088 28.738 -0.173 0.000 1.337 186 Q HN 0.718 nan 8.270 nan 0.000 0.450 187 H N 1.467 120.510 119.070 -0.045 0.000 2.646 187 H HA 0.271 4.827 4.556 0.000 0.000 0.328 187 H C -0.967 174.346 175.328 -0.024 0.000 0.998 187 H CA -0.409 55.668 56.048 0.048 0.000 1.225 187 H CB 0.727 30.509 29.762 0.033 0.000 1.457 187 H HN 0.572 nan 8.280 nan 0.000 0.505 188 Y N 0.523 120.886 120.300 0.106 0.000 2.298 188 Y HA -0.009 4.541 4.550 0.000 0.000 0.329 188 Y C 1.842 177.766 175.900 0.041 0.000 1.293 188 Y CA -0.180 57.926 58.100 0.011 0.000 1.388 188 Y CB 0.888 39.279 38.460 -0.114 0.000 1.309 188 Y HN 0.526 nan 8.280 nan 0.000 0.544 189 S N -0.114 115.692 115.700 0.178 0.000 2.436 189 S HA -0.172 4.298 4.470 0.000 0.000 0.228 189 S C 2.103 176.758 174.600 0.092 0.000 1.014 189 S CA 0.973 59.237 58.200 0.106 0.000 0.950 189 S CB -0.607 62.631 63.200 0.064 0.000 0.784 189 S HN 0.952 nan 8.310 nan 0.000 0.504 190 C N 1.153 120.503 119.300 0.084 0.000 2.391 190 C HA -0.033 4.427 4.460 0.000 0.000 0.276 190 C C 1.196 176.215 174.990 0.048 0.000 1.217 190 C CA -0.857 58.173 59.018 0.020 0.000 1.766 190 C CB -1.738 25.953 27.740 -0.082 0.000 2.046 190 C HN 0.541 nan 8.230 nan 0.000 0.475 191 C N -0.508 118.856 119.300 0.108 0.000 3.090 191 C HA 0.572 5.032 4.460 0.000 0.000 0.305 191 C C -1.308 173.796 174.990 0.191 0.000 1.292 191 C CA -0.424 58.680 59.018 0.144 0.000 1.482 191 C CB 1.466 29.315 27.740 0.182 0.000 1.897 191 C HN 0.348 nan 8.230 nan 0.000 0.469 192 P HA 0.015 nan 4.420 nan 0.000 0.228 192 P C 0.144 177.529 177.300 0.142 0.000 1.166 192 P CA 0.988 64.190 63.100 0.170 0.000 0.812 192 P CB 0.169 31.967 31.700 0.164 0.000 0.857 193 E N 2.765 122.969 120.200 0.007 0.000 2.366 193 E HA 0.210 4.560 4.350 0.000 0.000 0.266 193 E C -2.364 173.890 176.600 -0.575 0.000 1.051 193 E CA -2.352 53.725 56.400 -0.538 0.000 0.884 193 E CB 0.009 29.340 29.700 -0.614 0.000 1.006 193 E HN 0.168 nan 8.360 nan 0.000 0.417 194 P HA 0.157 nan 4.420 nan 0.000 0.277 194 P C -1.291 175.584 177.300 -0.707 0.000 1.240 194 P CA -0.224 62.448 63.100 -0.714 0.000 0.798 194 P CB 0.289 31.641 31.700 -0.580 0.000 0.979 195 Y N 1.126 121.272 120.300 -0.255 0.000 2.393 195 Y HA 0.418 4.968 4.550 0.000 0.000 0.341 195 Y C 0.443 176.325 175.900 -0.029 0.000 0.988 195 Y CA -0.824 57.241 58.100 -0.059 0.000 1.078 195 Y CB 1.653 40.186 38.460 0.121 0.000 1.203 195 Y HN 0.110 nan 8.280 nan 0.000 0.453 196 I N 3.096 123.756 120.570 0.149 0.000 2.474 196 I HA 0.417 4.587 4.170 0.000 0.000 0.294 196 I C -0.779 175.441 176.117 0.171 0.000 1.005 196 I CA -1.019 60.348 61.300 0.112 0.000 1.113 196 I CB 1.387 39.427 38.000 0.067 0.000 1.289 196 I HN 0.741 nan 8.210 nan 0.000 0.436 197 D N 3.695 124.170 120.400 0.124 0.000 2.579 197 D HA 0.606 5.246 4.640 0.000 0.000 0.257 197 D C -1.416 174.924 176.300 0.068 0.000 1.176 197 D CA -0.622 53.427 54.000 0.082 0.000 0.914 197 D CB 2.122 42.952 40.800 0.049 0.000 1.431 197 D HN 0.128 nan 8.370 nan 0.000 0.454 198 V N 1.168 121.128 119.914 0.077 0.000 2.384 198 V HA 0.442 4.562 4.120 0.000 0.000 0.287 198 V C -0.581 175.566 176.094 0.090 0.000 1.020 198 V CA -0.816 61.545 62.300 0.102 0.000 0.850 198 V CB 1.068 32.986 31.823 0.157 0.000 0.987 198 V HN 0.629 nan 8.190 nan 0.000 0.436 199 N N 4.109 122.833 118.700 0.040 0.000 2.414 199 N HA 0.368 5.108 4.740 0.000 0.000 0.256 199 N C -0.926 174.560 175.510 -0.039 0.000 1.029 199 N CA -0.367 52.682 53.050 -0.002 0.000 0.948 199 N CB 1.297 39.784 38.487 -0.001 0.000 1.102 199 N HN 0.589 nan 8.380 nan 0.000 0.496 200 L N 5.089 126.247 121.223 -0.108 0.000 2.257 200 L HA 0.519 4.859 4.340 0.000 0.000 0.290 200 L C -1.256 175.520 176.870 -0.157 0.000 1.044 200 L CA -0.452 54.255 54.840 -0.221 0.000 0.810 200 L CB 0.911 42.677 42.059 -0.488 0.000 1.193 200 L HN 0.280 nan 8.230 nan 0.000 0.425 201 V N 6.068 125.925 119.914 -0.095 0.000 2.444 201 V HA 0.546 4.666 4.120 0.000 0.000 0.294 201 V C -0.481 175.604 176.094 -0.016 0.000 1.022 201 V CA -0.649 61.631 62.300 -0.033 0.000 0.850 201 V CB 1.797 33.616 31.823 -0.006 0.000 0.992 201 V HN 0.497 nan 8.190 nan 0.000 0.426 202 V N 4.794 124.731 119.914 0.037 0.000 2.487 202 V HA 0.483 4.604 4.120 0.000 0.000 0.298 202 V C -0.121 176.106 176.094 0.220 0.000 1.028 202 V CA -0.888 61.457 62.300 0.076 0.000 0.860 202 V CB 1.907 33.740 31.823 0.016 0.000 0.991 202 V HN 0.840 nan 8.190 nan 0.000 0.427 203 K N 5.377 125.880 120.400 0.171 0.000 2.213 203 K HA 0.740 5.060 4.320 0.000 0.000 0.270 203 K C -1.280 175.460 176.600 0.233 0.000 1.002 203 K CA -0.399 55.983 56.287 0.160 0.000 0.868 203 K CB 1.186 33.715 32.500 0.048 0.000 1.093 203 K HN 0.641 nan 8.250 nan 0.000 0.454 204 F N 1.199 121.142 119.950 -0.011 0.000 2.668 204 F HA 0.615 5.142 4.527 0.000 0.000 0.309 204 F C -1.321 174.513 175.800 0.056 0.000 1.117 204 F CA -1.237 56.770 58.000 0.011 0.000 0.951 204 F CB 1.180 40.185 39.000 0.008 0.000 1.323 204 F HN 0.527 nan 8.300 nan 0.000 0.451 205 R N 0.316 120.918 120.500 0.171 0.000 2.710 205 R HA 0.457 4.797 4.340 0.000 0.000 0.270 205 R C -1.691 174.781 176.300 0.287 0.000 1.021 205 R CA -1.004 55.158 56.100 0.102 0.000 0.889 205 R CB 1.806 32.115 30.300 0.014 0.000 1.243 205 R HN 0.789 nan 8.270 nan 0.000 0.464 206 E N 1.900 122.232 120.200 0.221 0.000 2.465 206 E HA -0.005 4.345 4.350 0.000 0.000 0.260 206 E C -0.357 176.257 176.600 0.024 0.000 0.980 206 E CA 0.133 56.582 56.400 0.081 0.000 0.927 206 E CB 0.756 30.474 29.700 0.030 0.000 0.934 206 E HN 0.218 nan 8.360 nan 0.000 0.459 207 R N 2.635 123.115 120.500 -0.034 0.000 2.623 207 R HA 0.048 4.388 4.340 0.000 0.000 0.271 207 R C 0.288 176.572 176.300 -0.027 0.000 1.043 207 R CA 0.296 56.386 56.100 -0.017 0.000 1.083 207 R CB 0.436 30.714 30.300 -0.036 0.000 0.974 207 R HN 0.521 nan 8.270 nan 0.000 0.436 208 R N 0.000 120.491 120.500 -0.014 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 208 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535