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 2a5l_1_B DATA FIRST_RESID 3 DATA SEQUENCE SPYILVLYYS RHGATAEXAR QIARGVEQGG FEARVRTVPA VSTEXXXXXX DATA SEQUENCE XXXXXXALYA TLEDLKNCAG LALGSPTRFG NXASPLKYFL DGTSSLWLTG DATA SEQUENCE SLVGKPAAVF TSTASLHGGQ ETTQLSXLLP LLHHGXLVLG IPYSEPXXXX DATA SEQUENCE XXXXXTPYGA SHFAGADGKR SLDEHELTLC RALGKRLAET AGKLGS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.648 174.600 0.081 0.000 1.055 3 S CA 0.000 58.210 58.200 0.017 0.000 1.107 3 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 4 P HA 0.445 nan 4.420 nan 0.000 0.269 4 P C -1.364 176.049 177.300 0.189 0.000 1.209 4 P CA -0.027 63.094 63.100 0.034 0.000 0.776 4 P CB -0.019 31.660 31.700 -0.035 0.000 0.876 5 Y N -0.222 120.195 120.300 0.196 0.000 2.553 5 Y HA 0.642 5.192 4.550 -0.000 0.000 0.347 5 Y C -0.961 175.071 175.900 0.220 0.000 1.019 5 Y CA -1.650 56.586 58.100 0.227 0.000 1.032 5 Y CB 0.996 39.526 38.460 0.117 0.000 1.284 5 Y HN 0.052 nan 8.280 nan 0.000 0.466 6 I N 4.118 124.876 120.570 0.313 0.000 2.325 6 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 6 I C -0.426 175.861 176.117 0.282 0.000 1.019 6 I CA -0.566 60.823 61.300 0.148 0.000 1.302 6 I CB 1.129 39.157 38.000 0.047 0.000 1.401 6 I HN 0.664 nan 8.210 nan 0.000 0.485 7 L N 8.648 130.025 121.223 0.256 0.000 2.290 7 L HA 0.329 4.669 4.340 -0.000 0.000 0.284 7 L C -0.337 176.657 176.870 0.206 0.000 1.078 7 L CA 0.064 55.075 54.840 0.285 0.000 0.815 7 L CB 1.112 43.341 42.059 0.282 0.000 1.162 7 L HN 0.306 nan 8.230 nan 0.000 0.435 8 V N 6.950 126.989 119.914 0.210 0.000 2.293 8 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 8 V C -0.395 175.898 176.094 0.333 0.000 1.021 8 V CA -0.521 61.934 62.300 0.259 0.000 0.815 8 V CB 1.008 32.937 31.823 0.178 0.000 1.025 8 V HN 0.631 nan 8.190 nan 0.000 0.448 9 L N 7.908 129.323 121.223 0.321 0.000 2.333 9 L HA 0.805 5.145 4.340 -0.000 0.000 0.280 9 L C -0.817 176.180 176.870 0.212 0.000 1.004 9 L CA -0.222 54.716 54.840 0.164 0.000 0.820 9 L CB 1.219 43.311 42.059 0.054 0.000 1.247 9 L HN 0.663 nan 8.230 nan 0.000 0.416 10 Y N 3.392 123.715 120.300 0.038 0.000 2.655 10 Y HA 0.654 5.204 4.550 -0.000 0.000 0.336 10 Y C -2.053 173.887 175.900 0.066 0.000 1.154 10 Y CA -1.525 56.578 58.100 0.004 0.000 1.055 10 Y CB 1.059 39.560 38.460 0.067 0.000 1.295 10 Y HN 0.607 nan 8.280 nan 0.000 0.465 11 Y N 1.165 121.467 120.300 0.003 0.000 2.446 11 Y HA 0.735 5.285 4.550 -0.000 0.000 0.345 11 Y C -1.096 174.927 175.900 0.204 0.000 0.984 11 Y CA -0.848 57.244 58.100 -0.014 0.000 1.058 11 Y CB 2.251 40.694 38.460 -0.028 0.000 1.220 11 Y HN 0.876 nan 8.280 nan 0.000 0.455 12 S N 4.797 120.031 115.700 -0.777 0.000 2.548 12 S HA 0.453 4.923 4.470 -0.000 0.000 0.276 12 S C -0.137 173.982 174.600 -0.802 0.000 1.129 12 S CA -0.749 57.161 58.200 -0.483 0.000 0.931 12 S CB 1.576 64.768 63.200 -0.014 0.000 1.068 12 S HN 0.889 nan 8.310 nan 0.000 0.480 13 R N 1.959 122.142 120.500 -0.528 0.000 2.103 13 R HA 0.326 4.666 4.340 -0.000 0.000 0.212 13 R C 0.917 176.938 176.300 -0.465 0.000 1.107 13 R CA 1.359 57.175 56.100 -0.473 0.000 1.025 13 R CB -0.206 29.872 30.300 -0.370 0.000 0.929 13 R HN 0.742 nan 8.270 nan 0.000 0.456 14 H N -1.644 117.393 119.070 -0.055 0.000 2.784 14 H HA 0.404 4.960 4.556 -0.000 0.000 0.273 14 H C 0.516 175.826 175.328 -0.030 0.000 1.112 14 H CA 0.514 56.544 56.048 -0.030 0.000 1.162 14 H CB 1.491 31.243 29.762 -0.017 0.000 1.586 14 H HN 0.475 nan 8.280 nan 0.000 0.548 15 G N 0.346 109.166 108.800 0.034 0.000 2.253 15 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.209 15 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.209 15 G C 1.511 176.398 174.900 -0.021 0.000 0.997 15 G CA 0.348 45.452 45.100 0.006 0.000 0.640 15 G HN 0.509 nan 8.290 nan 0.000 0.496 16 A N 0.669 123.499 122.820 0.015 0.000 1.873 16 A HA 0.166 4.486 4.320 -0.000 0.000 0.215 16 A C 2.663 180.217 177.584 -0.051 0.000 1.186 16 A CA 3.201 55.231 52.037 -0.013 0.000 0.616 16 A CB -1.139 17.958 19.000 0.162 0.000 0.823 16 A HN 1.527 nan 8.150 nan 0.000 0.442 17 T N -2.297 112.263 114.554 0.011 0.000 2.915 17 T HA 0.141 4.491 4.350 -0.000 0.000 0.269 17 T C 1.863 176.438 174.700 -0.209 0.000 1.071 17 T CA 1.454 63.580 62.100 0.044 0.000 1.132 17 T CB -0.446 68.481 68.868 0.097 0.000 0.878 17 T HN 0.528 nan 8.240 nan 0.000 0.479 18 A N 1.431 124.061 122.820 -0.317 0.000 1.902 18 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 18 A C 1.477 178.840 177.584 -0.369 0.000 1.181 18 A CA 1.187 52.884 52.037 -0.567 0.000 0.623 18 A CB -0.630 18.270 19.000 -0.166 0.000 0.818 18 A HN 0.622 nan 8.150 nan 0.000 0.443 22 R N 0.301 120.660 120.500 -0.236 0.000 2.096 22 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 22 R C 2.055 178.265 176.300 -0.150 0.000 1.127 22 R CA 1.615 57.625 56.100 -0.150 0.000 0.968 22 R CB -0.149 30.077 30.300 -0.123 0.000 0.861 22 R HN 0.516 nan 8.270 nan 0.000 0.440 23 Q N 0.567 120.256 119.800 -0.186 0.000 2.079 23 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 23 Q C 2.240 178.133 176.000 -0.178 0.000 0.974 23 Q CA 1.243 56.948 55.803 -0.163 0.000 0.840 23 Q CB -0.178 28.462 28.738 -0.164 0.000 0.898 23 Q HN 0.413 nan 8.270 nan 0.000 0.430 24 I N 0.857 121.266 120.570 -0.267 0.000 2.208 24 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 24 I C 2.337 178.364 176.117 -0.150 0.000 1.097 24 I CA 1.194 62.338 61.300 -0.261 0.000 1.363 24 I CB -0.444 37.286 38.000 -0.451 0.000 1.051 24 I HN 0.075 nan 8.210 nan 0.000 0.413 25 A N 0.871 123.617 122.820 -0.123 0.000 1.902 25 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 25 A C 2.380 179.941 177.584 -0.038 0.000 1.181 25 A CA 1.457 53.463 52.037 -0.051 0.000 0.623 25 A CB -0.573 18.407 19.000 -0.032 0.000 0.818 25 A HN 0.339 nan 8.150 nan 0.000 0.443 26 R N -0.847 119.618 120.500 -0.058 0.000 2.105 26 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 26 R C 2.332 178.610 176.300 -0.037 0.000 1.135 26 R CA 1.161 57.235 56.100 -0.044 0.000 0.967 26 R CB -0.619 29.649 30.300 -0.054 0.000 0.861 26 R HN 0.538 nan 8.270 nan 0.000 0.442 27 G N 0.585 109.352 108.800 -0.055 0.000 2.402 27 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 27 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 27 G C 1.495 176.379 174.900 -0.027 0.000 1.162 27 G CA 0.542 45.612 45.100 -0.050 0.000 0.777 27 G HN 0.109 nan 8.290 nan 0.000 0.539 28 V N 0.874 120.775 119.914 -0.022 0.000 2.324 28 V HA -0.256 3.863 4.120 -0.000 0.000 0.250 28 V C 2.601 178.738 176.094 0.072 0.000 1.060 28 V CA 2.445 64.756 62.300 0.019 0.000 1.042 28 V CB -0.472 31.374 31.823 0.038 0.000 0.650 28 V HN 0.602 nan 8.190 nan 0.000 0.450 29 E N -0.360 119.870 120.200 0.049 0.000 2.110 29 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 29 E C 2.286 178.914 176.600 0.045 0.000 0.988 29 E CA 1.356 57.788 56.400 0.055 0.000 0.804 29 E CB -0.100 29.617 29.700 0.027 0.000 0.745 29 E HN 0.693 nan 8.360 nan 0.000 0.458 30 Q N -0.660 119.153 119.800 0.022 0.000 2.181 30 Q HA -0.108 4.231 4.340 -0.000 0.000 0.205 30 Q C 1.949 177.968 176.000 0.032 0.000 0.980 30 Q CA 1.212 57.023 55.803 0.015 0.000 0.862 30 Q CB -0.096 28.639 28.738 -0.005 0.000 0.905 30 Q HN 0.345 nan 8.270 nan 0.000 0.429 31 G N -0.918 107.910 108.800 0.047 0.000 3.026 31 G HA2 0.231 4.191 3.960 -0.000 0.000 0.208 31 G HA3 0.231 4.191 3.960 -0.000 0.000 0.208 31 G C 0.791 175.797 174.900 0.176 0.000 1.169 31 G CA 0.270 45.412 45.100 0.070 0.000 0.788 31 G HN 0.465 nan 8.290 nan 0.000 0.533 32 G N -1.409 107.491 108.800 0.167 0.000 2.141 32 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 32 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 32 G C -0.014 175.003 174.900 0.196 0.000 0.982 32 G CA -0.039 45.157 45.100 0.161 0.000 0.662 32 G HN 0.274 nan 8.290 nan 0.000 0.527 33 F N 0.734 120.689 119.950 0.010 0.000 2.556 33 F HA 0.618 5.145 4.527 -0.000 0.000 0.327 33 F C 0.713 176.535 175.800 0.037 0.000 1.059 33 F CA -1.202 56.813 58.000 0.024 0.000 0.953 33 F CB 1.300 40.315 39.000 0.025 0.000 1.227 33 F HN 0.072 nan 8.300 nan 0.000 0.478 34 E N 0.936 121.248 120.200 0.187 0.000 2.331 34 E HA 0.582 4.931 4.350 -0.000 0.000 0.272 34 E C -0.852 175.893 176.600 0.242 0.000 1.036 34 E CA -0.585 55.911 56.400 0.161 0.000 0.864 34 E CB 1.192 30.955 29.700 0.104 0.000 1.035 34 E HN 0.587 nan 8.360 nan 0.000 0.408 35 A N 3.183 126.099 122.820 0.160 0.000 2.340 35 A HA 0.611 4.931 4.320 -0.000 0.000 0.331 35 A C -0.532 177.114 177.584 0.103 0.000 1.140 35 A CA -0.626 51.505 52.037 0.156 0.000 0.801 35 A CB 1.121 20.175 19.000 0.091 0.000 1.234 35 A HN 0.616 nan 8.150 nan 0.000 0.469 36 R N 1.777 122.349 120.500 0.121 0.000 2.435 36 R HA 0.548 4.888 4.340 -0.000 0.000 0.308 36 R C -1.888 174.461 176.300 0.082 0.000 0.975 36 R CA -0.280 55.831 56.100 0.018 0.000 0.867 36 R CB 1.448 31.666 30.300 -0.136 0.000 1.171 36 R HN 0.503 nan 8.270 nan 0.000 0.470 37 V N 5.574 125.531 119.914 0.072 0.000 2.407 37 V HA 0.580 4.700 4.120 -0.000 0.000 0.278 37 V C -0.061 176.110 176.094 0.129 0.000 1.037 37 V CA -0.550 61.834 62.300 0.141 0.000 0.900 37 V CB 1.332 33.231 31.823 0.126 0.000 0.983 37 V HN 0.660 nan 8.190 nan 0.000 0.459 38 R N 2.132 122.714 120.500 0.136 0.000 2.668 38 R HA 0.624 4.964 4.340 -0.000 0.000 0.272 38 R C -0.383 175.771 176.300 -0.243 0.000 1.019 38 R CA -0.549 55.537 56.100 -0.023 0.000 0.894 38 R CB 2.198 32.472 30.300 -0.044 0.000 1.228 38 R HN 0.716 nan 8.270 nan 0.000 0.460 39 T N -0.374 113.978 114.554 -0.338 0.000 2.804 39 T HA 0.747 5.097 4.350 -0.000 0.000 0.272 39 T C -0.765 173.838 174.700 -0.161 0.000 0.986 39 T CA -0.512 61.256 62.100 -0.554 0.000 0.999 39 T CB 1.238 69.689 68.868 -0.695 0.000 1.307 39 T HN 0.378 nan 8.240 nan 0.000 0.586 40 V N -0.024 119.850 119.914 -0.066 0.000 2.962 40 V HA 0.842 4.962 4.120 -0.000 0.000 0.313 40 V C -2.993 173.057 176.094 -0.072 0.000 1.099 40 V CA -2.573 59.682 62.300 -0.075 0.000 0.971 40 V CB 1.191 32.935 31.823 -0.131 0.000 1.028 40 V HN 0.704 nan 8.190 nan 0.000 0.430 41 P HA 0.473 nan 4.420 nan 0.000 0.276 41 P C -0.091 177.135 177.300 -0.122 0.000 1.244 41 P CA -0.019 62.797 63.100 -0.474 0.000 0.801 41 P CB 0.620 31.896 31.700 -0.707 0.000 1.006 42 A N 1.291 124.094 122.820 -0.029 0.000 2.507 42 A HA 0.412 4.732 4.320 -0.000 0.000 0.235 42 A C 0.341 177.843 177.584 -0.137 0.000 1.070 42 A CA 0.041 52.059 52.037 -0.032 0.000 0.768 42 A CB -0.489 18.529 19.000 0.029 0.000 1.011 42 A HN 0.472 nan 8.150 nan 0.000 0.502 43 V N -0.541 119.261 119.914 -0.186 0.000 3.046 43 V HA 0.965 5.084 4.120 -0.000 0.000 0.316 43 V C -0.086 175.897 176.094 -0.186 0.000 1.104 43 V CA 0.097 62.239 62.300 -0.264 0.000 1.006 43 V CB 1.416 32.979 31.823 -0.432 0.000 1.058 43 V HN 1.795 nan 8.190 nan 0.000 0.440 44 S N 0.486 116.074 115.700 -0.187 0.000 2.625 44 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 44 S C -0.209 174.316 174.600 -0.125 0.000 1.161 44 S CA -0.116 58.010 58.200 -0.123 0.000 0.820 44 S CB 1.348 64.499 63.200 -0.082 0.000 1.137 44 S HN 1.884 nan 8.310 nan 0.000 0.470 45 T N -0.455 114.047 114.554 -0.087 0.000 2.788 45 T HA 0.704 5.054 4.350 -0.000 0.000 0.280 45 T C 0.163 174.828 174.700 -0.058 0.000 0.984 45 T CA -0.188 61.868 62.100 -0.073 0.000 0.972 45 T CB 0.593 69.429 68.868 -0.053 0.000 1.039 45 T HN 1.016 nan 8.240 nan 0.000 0.530 60 L N 2.369 123.462 121.223 -0.217 0.000 2.322 60 L HA 0.645 4.985 4.340 -0.000 0.000 0.279 60 L C -0.671 176.055 176.870 -0.240 0.000 1.036 60 L CA -0.224 54.457 54.840 -0.265 0.000 0.807 60 L CB 0.894 42.878 42.059 -0.126 0.000 1.226 60 L HN 0.642 nan 8.230 nan 0.000 0.433 61 Y N 1.773 122.042 120.300 -0.053 0.000 2.359 61 Y HA 0.488 5.038 4.550 -0.000 0.000 0.330 61 Y C 0.771 176.623 175.900 -0.081 0.000 1.143 61 Y CA -0.837 57.214 58.100 -0.081 0.000 1.318 61 Y CB 0.399 38.840 38.460 -0.032 0.000 1.234 61 Y HN 0.658 nan 8.280 nan 0.000 0.522 62 A N 2.425 125.249 122.820 0.006 0.000 2.483 62 A HA 0.455 4.775 4.320 -0.000 0.000 0.238 62 A C 0.536 178.194 177.584 0.122 0.000 1.070 62 A CA 0.061 52.061 52.037 -0.061 0.000 0.770 62 A CB -0.249 18.512 19.000 -0.399 0.000 1.008 62 A HN 0.793 nan 8.150 nan 0.000 0.497 63 T N -0.329 114.340 114.554 0.191 0.000 2.950 63 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 63 T C 0.982 175.896 174.700 0.356 0.000 1.035 63 T CA -0.719 61.543 62.100 0.270 0.000 1.028 63 T CB 0.769 69.732 68.868 0.160 0.000 1.109 63 T HN 0.363 nan 8.240 nan 0.000 0.514 64 L N 0.211 121.582 121.223 0.246 0.000 2.191 64 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 64 L C 2.621 179.573 176.870 0.137 0.000 1.103 64 L CA 1.272 56.195 54.840 0.139 0.000 0.769 64 L CB -0.587 41.468 42.059 -0.007 0.000 0.908 64 L HN 0.716 nan 8.230 nan 0.000 0.438 65 E N -0.037 120.241 120.200 0.130 0.000 2.072 65 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 65 E C 1.817 178.522 176.600 0.174 0.000 0.985 65 E CA 1.064 57.539 56.400 0.124 0.000 0.801 65 E CB -0.206 29.553 29.700 0.098 0.000 0.750 65 E HN 0.355 nan 8.360 nan 0.000 0.452 66 D N 0.148 120.661 120.400 0.188 0.000 2.116 66 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 66 D C 1.929 178.415 176.300 0.311 0.000 0.998 66 D CA 0.855 55.000 54.000 0.241 0.000 0.836 66 D CB -0.216 40.683 40.800 0.165 0.000 0.951 66 D HN 0.099 nan 8.370 nan 0.000 0.449 67 L N 1.309 122.681 121.223 0.248 0.000 2.044 67 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 67 L C 2.179 179.113 176.870 0.107 0.000 1.075 67 L CA 1.746 56.702 54.840 0.194 0.000 0.747 67 L CB -0.562 41.635 42.059 0.230 0.000 0.903 67 L HN -0.132 nan 8.230 nan 0.000 0.435 68 K N -0.772 119.687 120.400 0.097 0.000 2.103 68 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 68 K C 1.155 177.777 176.600 0.038 0.000 1.048 68 K CA 1.820 58.138 56.287 0.051 0.000 0.930 68 K CB -0.112 32.422 32.500 0.056 0.000 0.716 68 K HN 0.398 nan 8.250 nan 0.000 0.444 69 N N 0.818 119.568 118.700 0.084 0.000 2.270 69 N HA 0.023 4.763 4.740 -0.000 0.000 0.198 69 N C 0.263 175.665 175.510 -0.179 0.000 1.117 69 N CA 0.343 53.423 53.050 0.049 0.000 0.845 69 N CB -0.137 38.458 38.487 0.180 0.000 0.980 69 N HN 0.363 nan 8.380 nan 0.000 0.486 70 C N -0.675 118.474 119.300 -0.252 0.000 2.649 70 C HA 0.633 5.093 4.460 -0.000 0.000 0.377 70 C C 1.885 176.646 174.990 -0.382 0.000 1.321 70 C CA -0.686 57.946 59.018 -0.642 0.000 2.368 70 C CB 0.537 28.141 27.740 -0.227 0.000 2.597 70 C HN 0.320 nan 8.230 nan 0.000 0.678 71 A N 1.548 124.154 122.820 -0.356 0.000 2.220 71 A HA 0.646 4.966 4.320 -0.000 0.000 0.211 71 A C 1.022 178.536 177.584 -0.116 0.000 1.176 71 A CA 0.713 52.670 52.037 -0.133 0.000 0.834 71 A CB -0.519 18.508 19.000 0.044 0.000 0.868 71 A HN 2.014 nan 8.150 nan 0.000 0.488 72 G N -1.652 107.073 108.800 -0.124 0.000 2.506 72 G HA2 0.508 4.467 3.960 -0.000 0.000 0.292 72 G HA3 0.508 4.467 3.960 -0.000 0.000 0.292 72 G C -2.134 172.749 174.900 -0.028 0.000 1.425 72 G CA -0.340 44.708 45.100 -0.086 0.000 0.788 72 G HN 0.727 nan 8.290 nan 0.000 0.490 73 L N 0.094 121.323 121.223 0.010 0.000 2.455 73 L HA 0.899 5.239 4.340 -0.000 0.000 0.264 73 L C -0.384 176.550 176.870 0.108 0.000 0.968 73 L CA -0.595 54.288 54.840 0.072 0.000 0.827 73 L CB 1.927 44.029 42.059 0.072 0.000 1.317 73 L HN 1.386 nan 8.230 nan 0.000 0.407 74 A N 4.638 127.563 122.820 0.175 0.000 2.318 74 A HA 0.748 5.068 4.320 -0.000 0.000 0.317 74 A C -1.619 176.212 177.584 0.411 0.000 1.159 74 A CA -0.434 51.776 52.037 0.289 0.000 0.799 74 A CB 1.091 20.241 19.000 0.250 0.000 1.194 74 A HN 0.735 nan 8.150 nan 0.000 0.479 75 L N 2.840 124.244 121.223 0.302 0.000 2.305 75 L HA 0.799 5.139 4.340 -0.000 0.000 0.284 75 L C 0.239 176.893 176.870 -0.359 0.000 1.013 75 L CA 0.186 55.074 54.840 0.080 0.000 0.819 75 L CB 1.655 43.755 42.059 0.069 0.000 1.227 75 L HN 0.755 nan 8.230 nan 0.000 0.417 76 G N 2.141 110.494 108.800 -0.744 0.000 2.542 76 G HA2 0.655 4.615 3.960 -0.000 0.000 0.311 76 G HA3 0.655 4.615 3.960 -0.000 0.000 0.311 76 G C -1.642 172.960 174.900 -0.496 0.000 1.298 76 G CA -0.400 43.779 45.100 -1.534 0.000 0.973 76 G HN 0.673 nan 8.290 nan 0.000 0.487 77 S N 1.562 117.072 115.700 -0.316 0.000 2.547 77 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 77 S C -3.015 171.599 174.600 0.024 0.000 1.150 77 S CA -1.009 57.179 58.200 -0.021 0.000 0.850 77 S CB 2.485 65.698 63.200 0.021 0.000 1.118 77 S HN 0.445 nan 8.310 nan 0.000 0.461 78 P HA 0.183 nan 4.420 nan 0.000 0.272 78 P C -0.237 177.095 177.300 0.054 0.000 1.223 78 P CA -0.030 63.119 63.100 0.082 0.000 0.784 78 P CB -0.085 31.675 31.700 0.099 0.000 0.923 79 T N 0.575 115.146 114.554 0.027 0.000 2.870 79 T HA 0.265 4.615 4.350 -0.000 0.000 0.300 79 T C 0.383 175.040 174.700 -0.072 0.000 0.989 79 T CA -0.645 61.450 62.100 -0.009 0.000 1.139 79 T CB 0.045 68.905 68.868 -0.013 0.000 0.920 79 T HN 0.252 nan 8.240 nan 0.000 0.537 80 R N 2.898 123.358 120.500 -0.067 0.000 2.513 80 R HA 0.256 4.596 4.340 -0.000 0.000 0.283 80 R C -0.652 175.629 176.300 -0.032 0.000 1.535 80 R CA -0.861 55.154 56.100 -0.142 0.000 1.315 80 R CB -0.232 30.088 30.300 0.033 0.000 1.163 80 R HN 0.848 nan 8.270 nan 0.000 0.573 81 F N 0.955 120.923 119.950 0.028 0.000 3.074 81 F HA -0.271 4.256 4.527 -0.000 0.000 0.287 81 F C 1.302 177.110 175.800 0.012 0.000 0.932 81 F CA 1.135 59.146 58.000 0.018 0.000 0.995 81 F CB -1.929 37.078 39.000 0.012 0.000 0.966 81 F HN 0.843 nan 8.300 nan 0.000 0.721 82 G N -0.628 108.219 108.800 0.078 0.000 2.162 82 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 82 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 82 G C 0.117 175.047 174.900 0.051 0.000 0.976 82 G CA 0.354 45.488 45.100 0.057 0.000 0.655 82 G HN 0.695 nan 8.290 nan 0.000 0.533 86 S N 0.699 116.329 115.700 -0.116 0.000 2.387 86 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 86 S C -0.560 173.962 174.600 -0.130 0.000 1.035 86 S CA 2.177 60.321 58.200 -0.093 0.000 1.014 86 S CB -1.350 61.808 63.200 -0.070 0.000 0.836 86 S HN 0.512 nan 8.310 nan 0.000 0.466 87 P HA 0.015 nan 4.420 nan 0.000 0.218 87 P C 1.616 178.877 177.300 -0.066 0.000 1.149 87 P CA 0.515 63.452 63.100 -0.272 0.000 0.817 87 P CB -0.081 31.231 31.700 -0.647 0.000 0.785 88 L N -0.368 120.790 121.223 -0.108 0.000 2.095 88 L HA -0.026 4.314 4.340 -0.000 0.000 0.204 88 L C 2.211 179.150 176.870 0.115 0.000 1.080 88 L CA 1.941 56.810 54.840 0.048 0.000 0.759 88 L CB -1.020 41.065 42.059 0.043 0.000 0.914 88 L HN -0.272 nan 8.230 nan 0.000 0.439 89 K N -1.310 119.130 120.400 0.066 0.000 2.063 89 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 89 K C 2.172 178.834 176.600 0.103 0.000 1.048 89 K CA 1.810 58.141 56.287 0.074 0.000 0.928 89 K CB -0.729 31.798 32.500 0.045 0.000 0.713 89 K HN 0.393 nan 8.250 nan 0.000 0.442 90 Y N -0.190 120.109 120.300 -0.002 0.000 2.165 90 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 90 Y C 1.896 177.817 175.900 0.034 0.000 1.155 90 Y CA 1.956 60.055 58.100 -0.003 0.000 1.164 90 Y CB -0.595 37.850 38.460 -0.026 0.000 0.978 90 Y HN 0.168 nan 8.280 nan 0.000 0.513 91 F N 0.085 120.001 119.950 -0.056 0.000 2.102 91 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 91 F C 1.952 177.688 175.800 -0.107 0.000 1.105 91 F CA 1.770 59.704 58.000 -0.110 0.000 1.239 91 F CB -0.540 38.450 39.000 -0.017 0.000 0.991 91 F HN 0.033 nan 8.300 nan 0.000 0.474 92 L N -0.279 120.971 121.223 0.045 0.000 2.141 92 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 92 L C 1.857 178.670 176.870 -0.095 0.000 1.094 92 L CA 1.171 56.009 54.840 -0.004 0.000 0.763 92 L CB -0.819 41.306 42.059 0.109 0.000 0.908 92 L HN 0.037 nan 8.230 nan 0.000 0.437 93 D N 0.340 120.656 120.400 -0.140 0.000 2.263 93 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 93 D C 1.964 178.124 176.300 -0.234 0.000 0.971 93 D CA 1.175 55.076 54.000 -0.165 0.000 0.867 93 D CB -0.130 40.573 40.800 -0.162 0.000 0.929 93 D HN 0.319 nan 8.370 nan 0.000 0.492 94 G N -0.146 108.439 108.800 -0.358 0.000 3.026 94 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.208 94 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.208 94 G C 1.192 175.934 174.900 -0.263 0.000 1.169 94 G CA 0.704 45.585 45.100 -0.364 0.000 0.788 94 G HN 0.334 nan 8.290 nan 0.000 0.533 95 T N -2.924 111.538 114.554 -0.154 0.000 3.206 95 T HA 0.212 4.562 4.350 -0.000 0.000 0.253 95 T C 2.037 176.832 174.700 0.158 0.000 1.042 95 T CA 0.463 62.559 62.100 -0.006 0.000 0.931 95 T CB 0.378 69.306 68.868 0.099 0.000 1.029 95 T HN -0.013 nan 8.240 nan 0.000 0.564 96 S N 1.629 117.371 115.700 0.070 0.000 2.382 96 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 96 S C 2.230 176.937 174.600 0.179 0.000 1.027 96 S CA 1.329 59.596 58.200 0.110 0.000 0.991 96 S CB -0.527 62.677 63.200 0.007 0.000 0.823 96 S HN 0.660 nan 8.310 nan 0.000 0.469 97 S N 1.244 117.007 115.700 0.105 0.000 2.368 97 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 97 S C 1.763 176.442 174.600 0.133 0.000 1.030 97 S CA 0.822 59.082 58.200 0.101 0.000 0.999 97 S CB -0.436 62.793 63.200 0.048 0.000 0.844 97 S HN 0.457 nan 8.310 nan 0.000 0.459 98 L N -0.728 120.587 121.223 0.154 0.000 2.083 98 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 98 L C 2.318 179.335 176.870 0.245 0.000 1.083 98 L CA 1.600 56.538 54.840 0.165 0.000 0.752 98 L CB -0.772 41.364 42.059 0.129 0.000 0.899 98 L HN 0.503 nan 8.230 nan 0.000 0.433 99 W N 1.306 122.724 121.300 0.197 0.000 2.355 99 W HA -0.193 4.467 4.660 -0.000 0.000 0.309 99 W C 2.318 178.829 176.519 -0.013 0.000 1.206 99 W CA 1.380 58.738 57.345 0.022 0.000 1.284 99 W CB -0.166 29.188 29.460 -0.178 0.000 1.145 99 W HN -0.060 nan 8.180 nan 0.000 0.502 100 L N -0.604 120.808 121.223 0.316 0.000 2.191 100 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 100 L C 2.145 178.990 176.870 -0.042 0.000 1.103 100 L CA 1.464 56.408 54.840 0.173 0.000 0.769 100 L CB -0.860 41.330 42.059 0.217 0.000 0.908 100 L HN -0.118 nan 8.230 nan 0.000 0.438 101 T N -0.919 113.612 114.554 -0.038 0.000 3.086 101 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 101 T C 1.165 175.799 174.700 -0.111 0.000 1.074 101 T CA 0.629 62.696 62.100 -0.055 0.000 0.988 101 T CB 0.105 68.971 68.868 -0.003 0.000 0.988 101 T HN 0.557 nan 8.240 nan 0.000 0.530 102 G N 1.269 109.945 108.800 -0.206 0.000 2.249 102 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 102 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 102 G C 0.999 175.830 174.900 -0.115 0.000 1.036 102 G CA 0.645 45.602 45.100 -0.238 0.000 0.824 102 G HN 0.511 nan 8.290 nan 0.000 0.504 103 S N -0.869 114.799 115.700 -0.054 0.000 2.447 103 S HA 0.084 4.553 4.470 -0.000 0.000 0.233 103 S C 2.056 176.637 174.600 -0.033 0.000 1.006 103 S CA 1.184 59.367 58.200 -0.028 0.000 0.957 103 S CB -0.004 63.194 63.200 -0.002 0.000 0.773 103 S HN 0.535 nan 8.310 nan 0.000 0.507 104 L N 1.056 122.265 121.223 -0.023 0.000 2.693 104 L HA 0.234 4.574 4.340 -0.000 0.000 0.235 104 L C -0.090 176.768 176.870 -0.019 0.000 1.127 104 L CA -0.168 54.653 54.840 -0.031 0.000 0.914 104 L CB 0.177 42.194 42.059 -0.068 0.000 1.193 104 L HN 0.031 nan 8.230 nan 0.000 0.502 105 V N 1.580 121.468 119.914 -0.044 0.000 2.540 105 V HA 0.139 4.258 4.120 -0.000 0.000 0.297 105 V C 1.455 177.525 176.094 -0.040 0.000 1.024 105 V CA 1.270 63.536 62.300 -0.057 0.000 1.105 105 V CB 0.254 32.013 31.823 -0.107 0.000 0.938 105 V HN 0.661 nan 8.190 nan 0.000 0.482 106 G N 4.080 112.864 108.800 -0.027 0.000 2.179 106 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 106 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 106 G C 0.189 175.077 174.900 -0.021 0.000 0.977 106 G CA 0.257 45.343 45.100 -0.022 0.000 0.641 106 G HN 0.631 nan 8.290 nan 0.000 0.533 107 K N 1.674 122.061 120.400 -0.022 0.000 2.143 107 K HA 0.470 4.789 4.320 -0.000 0.000 0.272 107 K C -2.270 174.315 176.600 -0.024 0.000 1.001 107 K CA -1.792 54.477 56.287 -0.031 0.000 0.915 107 K CB 1.668 34.145 32.500 -0.039 0.000 1.047 107 K HN 0.086 nan 8.250 nan 0.000 0.458 108 P HA 0.143 nan 4.420 nan 0.000 0.275 108 P C -1.369 175.922 177.300 -0.016 0.000 1.228 108 P CA -0.355 62.726 63.100 -0.032 0.000 0.786 108 P CB 1.263 32.924 31.700 -0.066 0.000 0.927 109 A N 1.199 124.026 122.820 0.013 0.000 2.572 109 A HA 0.812 5.132 4.320 -0.000 0.000 0.295 109 A C -1.352 176.270 177.584 0.064 0.000 1.072 109 A CA -0.440 51.622 52.037 0.042 0.000 0.691 109 A CB 1.682 20.719 19.000 0.060 0.000 1.291 109 A HN 0.634 nan 8.150 nan 0.000 0.404 110 A N -0.015 122.862 122.820 0.095 0.000 2.593 110 A HA 0.923 5.243 4.320 -0.000 0.000 0.290 110 A C -0.533 177.165 177.584 0.189 0.000 1.126 110 A CA -0.004 52.108 52.037 0.124 0.000 0.695 110 A CB 1.039 20.097 19.000 0.097 0.000 1.290 110 A HN 2.361 nan 8.150 nan 0.000 0.414 111 V N -1.799 118.243 119.914 0.214 0.000 3.074 111 V HA 1.013 5.133 4.120 -0.000 0.000 0.314 111 V C -0.731 175.582 176.094 0.363 0.000 1.117 111 V CA -0.943 61.498 62.300 0.235 0.000 1.014 111 V CB 1.332 33.232 31.823 0.128 0.000 1.057 111 V HN 1.650 nan 8.190 nan 0.000 0.438 112 F N -0.417 119.590 119.950 0.095 0.000 2.641 112 F HA 0.959 5.486 4.527 -0.000 0.000 0.308 112 F C -0.486 175.376 175.800 0.102 0.000 1.105 112 F CA -0.205 57.850 58.000 0.091 0.000 0.964 112 F CB 1.708 40.745 39.000 0.063 0.000 1.294 112 F HN 0.900 nan 8.300 nan 0.000 0.442 113 T N -1.002 113.683 114.554 0.218 0.000 2.883 113 T HA 0.788 5.138 4.350 -0.000 0.000 0.301 113 T C -0.950 173.872 174.700 0.203 0.000 1.158 113 T CA -0.531 61.642 62.100 0.121 0.000 1.007 113 T CB 1.421 70.347 68.868 0.096 0.000 1.186 113 T HN 1.260 nan 8.240 nan 0.000 0.499 114 S N 0.063 115.863 115.700 0.168 0.000 2.568 114 S HA 0.829 5.299 4.470 -0.000 0.000 0.293 114 S C -0.727 173.940 174.600 0.110 0.000 1.089 114 S CA -0.751 57.570 58.200 0.202 0.000 0.945 114 S CB 1.990 65.365 63.200 0.292 0.000 1.077 114 S HN 1.085 nan 8.310 nan 0.000 0.485 115 T N 0.102 114.700 114.554 0.072 0.000 2.912 115 T HA 0.672 5.022 4.350 -0.000 0.000 0.299 115 T C 0.430 175.143 174.700 0.021 0.000 1.052 115 T CA -0.047 62.089 62.100 0.059 0.000 0.996 115 T CB 1.403 70.326 68.868 0.091 0.000 1.070 115 T HN 1.106 nan 8.240 nan 0.000 0.465 116 A N 2.594 125.421 122.820 0.011 0.000 2.308 116 A HA 0.511 4.831 4.320 -0.000 0.000 0.217 116 A C 0.974 178.627 177.584 0.115 0.000 1.216 116 A CA 0.111 52.125 52.037 -0.038 0.000 0.864 116 A CB -0.103 18.879 19.000 -0.029 0.000 0.902 116 A HN 0.726 nan 8.150 nan 0.000 0.499 117 S N -1.266 114.546 115.700 0.187 0.000 2.532 117 S HA 0.595 5.065 4.470 -0.000 0.000 0.301 117 S C 0.285 174.982 174.600 0.162 0.000 1.083 117 S CA -0.562 57.739 58.200 0.168 0.000 1.025 117 S CB 1.267 64.497 63.200 0.051 0.000 1.056 117 S HN 0.189 nan 8.310 nan 0.000 0.494 118 L N 2.586 123.840 121.223 0.052 0.000 2.567 118 L HA 0.246 4.586 4.340 -0.000 0.000 0.225 118 L C 2.525 179.350 176.870 -0.076 0.000 1.119 118 L CA 0.995 55.764 54.840 -0.117 0.000 0.871 118 L CB -0.588 41.374 42.059 -0.161 0.000 1.036 118 L HN 1.037 nan 8.230 nan 0.000 0.459 119 H N -0.646 118.411 119.070 -0.023 0.000 2.533 119 H HA 0.540 5.096 4.556 -0.000 0.000 0.271 119 H C 1.324 176.645 175.328 -0.011 0.000 1.000 119 H CA 0.402 56.441 56.048 -0.015 0.000 1.149 119 H CB -0.380 29.384 29.762 0.003 0.000 1.375 119 H HN 0.361 nan 8.280 nan 0.000 0.582 120 G N -1.989 106.803 108.800 -0.013 0.000 2.698 120 G HA2 0.364 4.324 3.960 -0.000 0.000 0.225 120 G HA3 0.364 4.324 3.960 -0.000 0.000 0.225 120 G C 1.168 176.072 174.900 0.006 0.000 1.345 120 G CA 0.982 46.079 45.100 -0.005 0.000 0.871 120 G HN 1.918 nan 8.290 nan 0.000 0.540 121 G N -2.277 106.530 108.800 0.011 0.000 2.255 121 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.196 121 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.196 121 G C 1.061 175.972 174.900 0.019 0.000 0.998 121 G CA 1.116 46.223 45.100 0.011 0.000 0.656 121 G HN 1.073 nan 8.290 nan 0.000 0.490 122 Q N 0.199 120.021 119.800 0.036 0.000 2.079 122 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 122 Q C 2.280 178.315 176.000 0.059 0.000 0.974 122 Q CA 1.578 57.416 55.803 0.059 0.000 0.840 122 Q CB -0.091 28.701 28.738 0.089 0.000 0.898 122 Q HN 0.737 nan 8.270 nan 0.000 0.430 123 E N -0.174 120.058 120.200 0.053 0.000 2.072 123 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 123 E C 2.114 178.658 176.600 -0.095 0.000 0.985 123 E CA 1.702 58.123 56.400 0.035 0.000 0.801 123 E CB -0.002 29.732 29.700 0.056 0.000 0.750 123 E HN 0.464 nan 8.360 nan 0.000 0.452 124 T N -1.229 113.281 114.554 -0.074 0.000 2.904 124 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 124 T C 2.053 176.720 174.700 -0.054 0.000 1.059 124 T CA 1.328 63.371 62.100 -0.094 0.000 1.137 124 T CB -0.432 68.404 68.868 -0.053 0.000 0.879 124 T HN -0.040 nan 8.240 nan 0.000 0.467 125 T N 2.325 116.870 114.554 -0.015 0.000 2.708 125 T HA -0.123 4.226 4.350 -0.000 0.000 0.266 125 T C 2.136 176.839 174.700 0.006 0.000 1.037 125 T CA 1.529 63.631 62.100 0.004 0.000 1.146 125 T CB -0.399 68.481 68.868 0.019 0.000 0.865 125 T HN 0.509 nan 8.240 nan 0.000 0.435 126 Q N 0.203 120.014 119.800 0.017 0.000 2.045 126 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 126 Q C 2.357 178.362 176.000 0.008 0.000 0.991 126 Q CA 1.362 57.193 55.803 0.046 0.000 0.851 126 Q CB -0.439 28.369 28.738 0.118 0.000 0.911 126 Q HN 0.302 nan 8.270 nan 0.000 0.418 127 L N 1.122 122.288 121.223 -0.095 0.000 2.042 127 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 127 L C 1.405 178.253 176.870 -0.036 0.000 1.076 127 L CA 1.541 56.308 54.840 -0.121 0.000 0.749 127 L CB -0.717 41.192 42.059 -0.251 0.000 0.893 127 L HN 0.199 nan 8.230 nan 0.000 0.432 131 L N 1.973 123.243 121.223 0.078 0.000 1.989 131 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 131 L C -0.375 176.570 176.870 0.124 0.000 1.071 131 L CA 1.762 56.651 54.840 0.081 0.000 0.749 131 L CB -1.712 40.373 42.059 0.043 0.000 0.890 131 L HN 0.225 nan 8.230 nan 0.000 0.431 132 P HA -0.160 nan 4.420 nan 0.000 0.218 132 P C 1.900 179.377 177.300 0.296 0.000 1.149 132 P CA 1.482 64.700 63.100 0.197 0.000 0.817 132 P CB 0.017 31.816 31.700 0.166 0.000 0.785 133 L N -1.279 120.074 121.223 0.216 0.000 2.072 133 L HA -0.092 4.247 4.340 -0.000 0.000 0.205 133 L C 2.779 179.775 176.870 0.210 0.000 1.079 133 L CA 1.115 56.080 54.840 0.208 0.000 0.752 133 L CB -1.062 41.082 42.059 0.141 0.000 0.906 133 L HN -0.092 nan 8.230 nan 0.000 0.436 134 L N -0.815 120.515 121.223 0.179 0.000 2.083 134 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 134 L C 2.686 179.675 176.870 0.199 0.000 1.083 134 L CA 1.101 56.036 54.840 0.158 0.000 0.752 134 L CB -0.685 41.450 42.059 0.127 0.000 0.899 134 L HN 0.292 nan 8.230 nan 0.000 0.433 135 H N -0.562 118.596 119.070 0.148 0.000 2.353 135 H HA -0.213 4.343 4.556 -0.000 0.000 0.298 135 H C 2.092 177.587 175.328 0.277 0.000 1.103 135 H CA 1.781 57.933 56.048 0.173 0.000 1.293 135 H CB 0.003 29.814 29.762 0.081 0.000 1.372 135 H HN 0.260 nan 8.280 nan 0.000 0.501 136 H N 0.138 119.357 119.070 0.248 0.000 2.556 136 H HA 0.147 4.702 4.556 -0.000 0.000 0.268 136 H C 1.056 176.366 175.328 -0.030 0.000 0.996 136 H CA 0.748 56.872 56.048 0.127 0.000 1.157 136 H CB -0.565 29.292 29.762 0.158 0.000 1.355 136 H HN 0.646 nan 8.280 nan 0.000 0.597 140 V N 3.949 123.890 119.914 0.045 0.000 2.546 140 V HA 0.560 4.680 4.120 -0.000 0.000 0.284 140 V C 0.070 176.193 176.094 0.048 0.000 1.050 140 V CA -0.296 62.039 62.300 0.058 0.000 0.981 140 V CB 1.686 33.558 31.823 0.082 0.000 0.990 140 V HN 0.549 nan 8.190 nan 0.000 0.474 141 L N 3.424 124.675 121.223 0.046 0.000 2.376 141 L HA 1.113 5.453 4.340 -0.000 0.000 0.258 141 L C -0.040 176.854 176.870 0.040 0.000 1.013 141 L CA -0.090 54.767 54.840 0.028 0.000 0.822 141 L CB 1.732 43.791 42.059 -0.000 0.000 1.388 141 L HN 0.606 nan 8.230 nan 0.000 0.413 142 G N 0.415 109.224 108.800 0.015 0.000 3.264 142 G HA2 0.667 4.627 3.960 -0.000 0.000 0.168 142 G HA3 0.667 4.627 3.960 -0.000 0.000 0.168 142 G C -1.005 173.863 174.900 -0.053 0.000 1.145 142 G CA -0.917 44.190 45.100 0.012 0.000 0.855 142 G HN 0.620 nan 8.290 nan 0.000 0.629 143 I N 2.690 123.201 120.570 -0.098 0.000 2.321 143 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 143 I C -2.078 173.862 176.117 -0.295 0.000 0.998 143 I CA -1.827 59.312 61.300 -0.268 0.000 1.227 143 I CB 2.278 39.993 38.000 -0.474 0.000 1.368 143 I HN 0.153 nan 8.210 nan 0.000 0.466 144 P HA 0.144 nan 4.420 nan 0.000 0.288 144 P C -0.363 176.829 177.300 -0.181 0.000 1.363 144 P CA -0.140 62.873 63.100 -0.146 0.000 0.837 144 P CB 0.327 31.971 31.700 -0.092 0.000 0.981 145 Y N 1.205 121.487 120.300 -0.031 0.000 2.529 145 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 145 Y C 2.502 178.394 175.900 -0.013 0.000 1.177 145 Y CA 0.968 59.057 58.100 -0.020 0.000 1.305 145 Y CB -0.072 38.374 38.460 -0.024 0.000 1.047 145 Y HN 0.367 nan 8.280 nan 0.000 0.522 146 S N -0.330 115.425 115.700 0.091 0.000 2.436 146 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 146 S C 0.713 175.334 174.600 0.035 0.000 1.014 146 S CA 0.003 58.238 58.200 0.058 0.000 0.950 146 S CB -0.652 62.568 63.200 0.033 0.000 0.784 146 S HN 0.576 nan 8.310 nan 0.000 0.504 147 E N 2.963 123.169 120.200 0.011 0.000 2.414 147 E HA 0.310 4.660 4.350 -0.000 0.000 0.263 147 E C -1.985 174.624 176.600 0.015 0.000 1.000 147 E CA -1.574 54.826 56.400 -0.000 0.000 0.914 147 E CB -0.535 29.150 29.700 -0.025 0.000 0.948 147 E HN 0.091 nan 8.360 nan 0.000 0.444 159 P HA 0.130 nan 4.420 nan 0.000 0.234 159 P C 0.475 177.622 177.300 -0.255 0.000 1.167 159 P CA 0.638 63.640 63.100 -0.163 0.000 0.763 159 P CB -0.365 31.064 31.700 -0.452 0.000 0.835 160 Y N -0.945 119.436 120.300 0.135 0.000 2.462 160 Y HA 0.488 5.038 4.550 -0.000 0.000 0.261 160 Y C 1.606 177.571 175.900 0.108 0.000 1.146 160 Y CA 0.340 58.501 58.100 0.103 0.000 1.283 160 Y CB 0.258 38.771 38.460 0.088 0.000 1.090 160 Y HN -0.041 nan 8.280 nan 0.000 0.526 161 G N -0.522 108.413 108.800 0.226 0.000 2.341 161 G HA2 0.463 4.423 3.960 -0.000 0.000 0.293 161 G HA3 0.463 4.423 3.960 -0.000 0.000 0.293 161 G C -1.704 173.317 174.900 0.202 0.000 1.298 161 G CA -0.600 44.622 45.100 0.204 0.000 0.868 161 G HN 0.199 nan 8.290 nan 0.000 0.540 162 A N -0.421 122.528 122.820 0.215 0.000 2.316 162 A HA 0.868 5.188 4.320 -0.000 0.000 0.284 162 A C 0.445 178.177 177.584 0.247 0.000 1.115 162 A CA 0.408 52.565 52.037 0.199 0.000 0.812 162 A CB 0.778 19.854 19.000 0.127 0.000 1.064 162 A HN 1.594 nan 8.150 nan 0.000 0.489 163 S N 0.404 116.240 115.700 0.226 0.000 2.634 163 S HA 0.751 5.221 4.470 -0.000 0.000 0.296 163 S C -0.829 173.939 174.600 0.280 0.000 1.104 163 S CA -0.576 57.765 58.200 0.235 0.000 0.920 163 S CB 1.389 64.705 63.200 0.194 0.000 1.111 163 S HN 0.874 nan 8.310 nan 0.000 0.493 164 H N 0.319 119.480 119.070 0.152 0.000 3.087 164 H HA 0.317 4.872 4.556 -0.000 0.000 0.348 164 H C -2.137 173.301 175.328 0.183 0.000 1.092 164 H CA -0.616 55.518 56.048 0.144 0.000 1.285 164 H CB 1.023 30.846 29.762 0.103 0.000 1.875 164 H HN 0.647 nan 8.280 nan 0.000 0.512 165 F N 4.356 124.020 119.950 -0.476 0.000 2.411 165 F HA 0.516 5.043 4.527 -0.000 0.000 0.355 165 F C 0.162 175.465 175.800 -0.828 0.000 1.117 165 F CA 0.027 57.745 58.000 -0.471 0.000 1.139 165 F CB 1.055 39.932 39.000 -0.205 0.000 1.120 165 F HN 0.622 nan 8.300 nan 0.000 0.493 166 A N 4.712 126.832 122.820 -1.167 0.000 2.267 166 A HA 0.545 4.865 4.320 -0.000 0.000 0.213 166 A C 1.013 178.153 177.584 -0.740 0.000 1.192 166 A CA 0.397 51.983 52.037 -0.750 0.000 0.851 166 A CB -1.060 17.804 19.000 -0.227 0.000 0.881 166 A HN 1.634 nan 8.150 nan 0.000 0.494 167 G N -2.062 105.880 108.800 -1.430 0.000 2.758 167 G HA2 0.200 4.160 3.960 -0.000 0.000 0.686 167 G HA3 0.200 4.160 3.960 -0.000 0.000 0.686 167 G C 0.853 175.530 174.900 -0.372 0.000 1.389 167 G CA -0.229 44.377 45.100 -0.824 0.000 0.845 167 G HN 1.353 nan 8.290 nan 0.000 0.572 168 A N 0.003 122.740 122.820 -0.137 0.000 1.940 168 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 168 A C 2.062 179.589 177.584 -0.095 0.000 1.176 168 A CA 2.567 54.571 52.037 -0.055 0.000 0.631 168 A CB -0.372 18.628 19.000 -0.000 0.000 0.814 168 A HN 1.585 nan 8.150 nan 0.000 0.446 169 D N -1.950 118.375 120.400 -0.126 0.000 2.340 169 D HA 0.232 4.872 4.640 -0.000 0.000 0.220 169 D C 1.163 177.334 176.300 -0.215 0.000 1.039 169 D CA 0.850 54.751 54.000 -0.166 0.000 0.866 169 D CB -0.782 39.938 40.800 -0.133 0.000 0.913 169 D HN 0.800 nan 8.370 nan 0.000 0.523 170 G N 0.964 109.661 108.800 -0.172 0.000 2.168 170 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 170 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 170 G C 0.984 175.846 174.900 -0.063 0.000 0.997 170 G CA 0.456 45.492 45.100 -0.108 0.000 0.708 170 G HN 0.330 nan 8.290 nan 0.000 0.520 171 K N -0.367 119.977 120.400 -0.094 0.000 2.358 171 K HA 0.170 4.489 4.320 -0.000 0.000 0.200 171 K C 1.274 177.856 176.600 -0.030 0.000 1.030 171 K CA -0.309 55.949 56.287 -0.048 0.000 1.097 171 K CB 0.333 32.799 32.500 -0.056 0.000 0.862 171 K HN 0.586 nan 8.250 nan 0.000 0.534 172 R N 1.851 122.311 120.500 -0.067 0.000 2.502 172 R HA 0.030 4.370 4.340 -0.000 0.000 0.292 172 R C -0.407 175.956 176.300 0.105 0.000 0.998 172 R CA 0.338 56.420 56.100 -0.030 0.000 1.056 172 R CB 0.298 30.500 30.300 -0.164 0.000 0.939 172 R HN -0.109 nan 8.270 nan 0.000 0.411 173 S N 3.967 119.713 115.700 0.076 0.000 2.584 173 S HA 0.104 4.574 4.470 -0.000 0.000 0.270 173 S C 0.298 174.972 174.600 0.123 0.000 1.346 173 S CA -0.574 57.661 58.200 0.058 0.000 1.018 173 S CB 0.559 63.773 63.200 0.023 0.000 0.899 173 S HN 0.476 nan 8.310 nan 0.000 0.542 174 L N 2.827 124.030 121.223 -0.033 0.000 2.455 174 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 174 L C 0.555 177.464 176.870 0.064 0.000 1.174 174 L CA -0.456 54.376 54.840 -0.014 0.000 0.869 174 L CB 0.112 42.084 42.059 -0.145 0.000 1.130 174 L HN 0.713 nan 8.230 nan 0.000 0.474 175 D N 0.990 121.472 120.400 0.136 0.000 2.411 175 D HA -0.015 4.625 4.640 -0.000 0.000 0.251 175 D C 0.739 177.095 176.300 0.094 0.000 1.201 175 D CA -0.550 53.527 54.000 0.128 0.000 0.996 175 D CB 0.644 41.556 40.800 0.186 0.000 1.101 175 D HN 0.428 nan 8.370 nan 0.000 0.504 176 E N -1.151 119.083 120.200 0.056 0.000 2.204 176 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 176 E C 1.502 178.033 176.600 -0.116 0.000 0.989 176 E CA 1.438 57.796 56.400 -0.070 0.000 0.824 176 E CB -0.147 29.460 29.700 -0.154 0.000 0.756 176 E HN 0.539 nan 8.360 nan 0.000 0.477 177 H N -0.223 118.871 119.070 0.040 0.000 2.372 177 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 177 H C 1.848 177.210 175.328 0.058 0.000 1.065 177 H CA 1.350 57.429 56.048 0.051 0.000 1.364 177 H CB 0.073 29.873 29.762 0.063 0.000 1.406 177 H HN 0.321 nan 8.280 nan 0.000 0.521 178 E N 0.993 121.316 120.200 0.205 0.000 2.085 178 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 178 E C 2.406 179.040 176.600 0.057 0.000 0.994 178 E CA 0.748 57.235 56.400 0.145 0.000 0.801 178 E CB -0.041 29.769 29.700 0.183 0.000 0.743 178 E HN 0.315 nan 8.360 nan 0.000 0.453 179 L N 0.522 121.757 121.223 0.020 0.000 2.017 179 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 179 L C 2.622 179.469 176.870 -0.039 0.000 1.073 179 L CA 1.320 56.139 54.840 -0.035 0.000 0.745 179 L CB -0.627 41.404 42.059 -0.047 0.000 0.894 179 L HN 0.155 nan 8.230 nan 0.000 0.432 180 T N 0.279 114.817 114.554 -0.026 0.000 2.720 180 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 180 T C 1.949 176.636 174.700 -0.023 0.000 1.037 180 T CA 1.325 63.406 62.100 -0.032 0.000 1.144 180 T CB -0.247 68.601 68.868 -0.034 0.000 0.864 180 T HN 0.189 nan 8.240 nan 0.000 0.444 181 L N 0.191 121.420 121.223 0.011 0.000 2.093 181 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 181 L C 2.903 179.749 176.870 -0.040 0.000 1.085 181 L CA 0.759 55.599 54.840 -0.001 0.000 0.755 181 L CB -0.667 41.433 42.059 0.068 0.000 0.904 181 L HN 0.377 nan 8.230 nan 0.000 0.435 182 C N -0.066 119.202 119.300 -0.052 0.000 2.413 182 C HA -0.150 4.310 4.460 -0.000 0.000 0.276 182 C C 2.967 177.879 174.990 -0.131 0.000 1.248 182 C CA 0.781 59.726 59.018 -0.122 0.000 1.742 182 C CB -0.915 26.727 27.740 -0.162 0.000 2.017 182 C HN 0.436 nan 8.230 nan 0.000 0.481 183 R N 0.805 121.245 120.500 -0.100 0.000 2.092 183 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 183 R C 2.365 178.616 176.300 -0.081 0.000 1.119 183 R CA 1.505 57.551 56.100 -0.090 0.000 0.970 183 R CB -0.456 29.802 30.300 -0.071 0.000 0.864 183 R HN 0.549 nan 8.270 nan 0.000 0.440 184 A N 1.150 123.923 122.820 -0.077 0.000 1.930 184 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 184 A C 2.055 179.585 177.584 -0.090 0.000 1.175 184 A CA 0.963 52.951 52.037 -0.081 0.000 0.627 184 A CB -0.359 18.586 19.000 -0.092 0.000 0.815 184 A HN 0.214 nan 8.150 nan 0.000 0.443 185 L N 0.036 121.202 121.223 -0.094 0.000 2.027 185 L HA 0.022 4.361 4.340 -0.000 0.000 0.206 185 L C 2.421 179.239 176.870 -0.086 0.000 1.074 185 L CA 2.267 57.055 54.840 -0.086 0.000 0.745 185 L CB -1.080 40.936 42.059 -0.073 0.000 0.898 185 L HN 0.295 nan 8.230 nan 0.000 0.433 186 G N -0.875 107.863 108.800 -0.102 0.000 2.418 186 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 186 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 186 G C 1.730 176.582 174.900 -0.080 0.000 1.158 186 G CA 0.897 45.941 45.100 -0.094 0.000 0.771 186 G HN 0.429 nan 8.290 nan 0.000 0.545 187 K N 0.259 120.617 120.400 -0.070 0.000 2.057 187 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 187 K C 2.530 179.088 176.600 -0.070 0.000 1.049 187 K CA 1.140 57.393 56.287 -0.055 0.000 0.931 187 K CB -0.171 32.303 32.500 -0.044 0.000 0.714 187 K HN 0.259 nan 8.250 nan 0.000 0.440 188 R N 0.620 121.074 120.500 -0.077 0.000 2.066 188 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 188 R C 2.383 178.623 176.300 -0.101 0.000 1.131 188 R CA 1.146 57.197 56.100 -0.080 0.000 0.955 188 R CB -0.241 30.012 30.300 -0.078 0.000 0.851 188 R HN 0.223 nan 8.270 nan 0.000 0.432 189 L N 0.238 121.396 121.223 -0.108 0.000 2.012 189 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 189 L C 2.627 179.344 176.870 -0.255 0.000 1.073 189 L CA 1.546 56.302 54.840 -0.139 0.000 0.748 189 L CB -0.536 41.460 42.059 -0.106 0.000 0.891 189 L HN 0.384 nan 8.230 nan 0.000 0.431 190 A N -0.356 122.298 122.820 -0.277 0.000 1.877 190 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 190 A C 2.085 179.406 177.584 -0.438 0.000 1.186 190 A CA 1.764 53.497 52.037 -0.507 0.000 0.620 190 A CB -0.495 18.384 19.000 -0.201 0.000 0.822 190 A HN 0.475 nan 8.150 nan 0.000 0.443 191 E N -0.845 119.252 120.200 -0.172 0.000 2.110 191 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 191 E C 2.085 178.630 176.600 -0.091 0.000 0.988 191 E CA 1.559 57.916 56.400 -0.071 0.000 0.804 191 E CB -0.304 29.374 29.700 -0.036 0.000 0.745 191 E HN 0.631 nan 8.360 nan 0.000 0.458 192 T N 0.976 115.452 114.554 -0.130 0.000 2.708 192 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 192 T C 2.049 176.674 174.700 -0.125 0.000 1.037 192 T CA 1.261 63.299 62.100 -0.103 0.000 1.146 192 T CB -0.256 68.556 68.868 -0.093 0.000 0.865 192 T HN 0.248 nan 8.240 nan 0.000 0.435 193 A N 1.457 124.122 122.820 -0.258 0.000 1.933 193 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 193 A C 2.625 180.193 177.584 -0.028 0.000 1.175 193 A CA 1.882 53.764 52.037 -0.259 0.000 0.628 193 A CB -1.404 17.232 19.000 -0.607 0.000 0.814 193 A HN 0.517 nan 8.150 nan 0.000 0.444 194 G N -0.237 108.571 108.800 0.014 0.000 2.446 194 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 194 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 194 G C 1.691 176.673 174.900 0.137 0.000 1.168 194 G CA 1.179 46.464 45.100 0.310 0.000 0.771 194 G HN 0.589 nan 8.290 nan 0.000 0.551 195 K N -0.111 120.323 120.400 0.057 0.000 2.057 195 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 195 K C 2.508 179.126 176.600 0.030 0.000 1.050 195 K CA 0.718 57.026 56.287 0.034 0.000 0.935 195 K CB -0.298 32.208 32.500 0.010 0.000 0.715 195 K HN 0.248 nan 8.250 nan 0.000 0.439 196 L N -0.063 121.172 121.223 0.021 0.000 2.083 196 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 196 L C 2.341 179.230 176.870 0.032 0.000 1.083 196 L CA 1.349 56.199 54.840 0.016 0.000 0.752 196 L CB -0.478 41.581 42.059 -0.001 0.000 0.899 196 L HN 0.347 nan 8.230 nan 0.000 0.433 197 G N -2.284 106.555 108.800 0.064 0.000 2.880 197 G HA2 0.228 4.188 3.960 -0.000 0.000 0.209 197 G HA3 0.228 4.188 3.960 -0.000 0.000 0.209 197 G C 0.310 175.239 174.900 0.048 0.000 1.157 197 G CA 0.413 45.554 45.100 0.068 0.000 0.779 197 G HN 0.278 nan 8.290 nan 0.000 0.539 198 S N 0.000 115.729 115.700 0.048 0.000 2.498 198 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 198 S CA 0.000 58.218 58.200 0.029 0.000 1.107 198 S CB 0.000 63.211 63.200 0.018 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517