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 1f6f_1_B DATA FIRST_RESID 5 DATA SEQUENCE GKPEIHKcRS PDKETFTcWW NPGTDGGLPT NYSLTYSKEG EKTTYEcPDY DATA SEQUENCE KTSGPNScFF SKQYTSIWKI YIITVNATNQ MGSSSSDPLY VDVTYIVEPE DATA SEQUENCE PPRNLTLEVK XXXXKKTYLW VKWSPPTITD VKTGWFTMEY EIRLKPEEAE DATA SEQUENCE EWEIHFTGHQ TQFKVFDLYP GQKYLVQTRC KPDHGYWSRW SQESSVEMP 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5 G C 0.000 174.926 174.900 0.044 0.000 0.946 5 G CA 0.000 45.117 45.100 0.028 0.000 0.502 6 K N 0.071 120.498 120.400 0.047 0.000 2.020 6 K HA 0.246 4.565 4.320 -0.001 0.000 0.206 6 K C -1.279 175.379 176.600 0.095 0.000 1.038 6 K CA 0.718 57.046 56.287 0.070 0.000 0.947 6 K CB -0.684 31.858 32.500 0.069 0.000 0.744 6 K HN 0.487 nan 8.250 nan 0.000 0.442 7 P HA -0.084 nan 4.420 nan 0.000 0.264 7 P C -1.005 176.365 177.300 0.116 0.000 1.173 7 P CA 0.822 64.017 63.100 0.158 0.000 0.761 7 P CB 0.480 32.286 31.700 0.176 0.000 0.794 8 E N 1.588 121.873 120.200 0.141 0.000 2.227 8 E HA 0.696 5.046 4.350 -0.001 0.000 0.268 8 E C -0.531 176.079 176.600 0.016 0.000 0.907 8 E CA -0.935 55.489 56.400 0.041 0.000 0.786 8 E CB 2.202 31.985 29.700 0.138 0.000 1.191 8 E HN 0.414 nan 8.360 nan 0.000 0.411 9 I N 2.285 122.711 120.570 -0.240 0.000 2.563 9 I HA 0.257 4.427 4.170 -0.001 0.000 0.285 9 I C -1.174 174.769 176.117 -0.291 0.000 1.123 9 I CA -0.109 61.148 61.300 -0.071 0.000 1.059 9 I CB 0.655 38.715 38.000 0.101 0.000 1.229 9 I HN 0.696 nan 8.210 nan 0.000 0.442 10 H N 4.703 123.893 119.070 0.200 0.000 3.583 10 H HA 0.308 4.863 4.556 -0.001 0.000 0.251 10 H C -0.102 175.330 175.328 0.174 0.000 1.060 10 H CA -0.352 55.796 56.048 0.166 0.000 1.159 10 H CB 0.740 30.581 29.762 0.132 0.000 1.496 10 H HN 0.264 nan 8.280 nan 0.000 0.540 11 K N 1.374 121.968 120.400 0.324 0.000 2.274 11 K HA 0.558 4.877 4.320 -0.001 0.000 0.262 11 K C -1.534 175.302 176.600 0.394 0.000 0.961 11 K CA -0.547 55.927 56.287 0.311 0.000 0.833 11 K CB 1.197 33.853 32.500 0.260 0.000 1.102 11 K HN 0.181 nan 8.250 nan 0.000 0.436 12 c N 3.404 122.184 118.600 0.299 0.000 2.698 12 c HA 0.643 5.212 4.570 -0.001 0.000 0.309 12 c C -0.856 173.385 174.090 0.251 0.000 1.186 12 c CA -1.061 55.425 56.329 0.261 0.000 1.474 12 c CB 1.523 44.114 42.510 0.134 0.000 2.020 12 c HN 0.808 nan 8.230 nan 0.000 0.474 13 R N 1.122 121.794 120.500 0.287 0.000 2.698 13 R HA 0.713 5.052 4.340 -0.001 0.000 0.275 13 R C -1.056 175.369 176.300 0.207 0.000 1.001 13 R CA -0.355 55.883 56.100 0.230 0.000 0.896 13 R CB 2.073 32.537 30.300 0.274 0.000 1.218 13 R HN 0.775 nan 8.270 nan 0.000 0.462 14 S N 2.198 117.995 115.700 0.161 0.000 2.519 14 S HA 0.484 4.953 4.470 -0.001 0.000 0.309 14 S C -1.902 172.808 174.600 0.184 0.000 1.100 14 S CA -1.549 56.755 58.200 0.172 0.000 1.059 14 S CB 1.536 64.790 63.200 0.090 0.000 1.008 14 S HN 0.382 nan 8.310 nan 0.000 0.478 15 P HA 0.154 nan 4.420 nan 0.000 0.235 15 P C 0.015 177.438 177.300 0.206 0.000 1.177 15 P CA 0.676 63.883 63.100 0.177 0.000 0.785 15 P CB 0.144 31.930 31.700 0.143 0.000 0.885 16 D N -1.911 118.636 120.400 0.244 0.000 2.525 16 D HA 0.041 4.680 4.640 -0.001 0.000 0.231 16 D C 0.652 177.222 176.300 0.450 0.000 1.216 16 D CA -0.341 53.848 54.000 0.315 0.000 0.813 16 D CB -0.536 40.377 40.800 0.188 0.000 1.108 16 D HN -0.016 nan 8.370 nan 0.000 0.524 17 K N 0.435 121.007 120.400 0.286 0.000 3.251 17 K HA -0.230 4.089 4.320 -0.001 0.000 0.282 17 K C -0.309 176.456 176.600 0.275 0.000 1.201 17 K CA 1.164 57.552 56.287 0.167 0.000 0.827 17 K CB -1.198 31.326 32.500 0.038 0.000 1.286 17 K HN 0.363 nan 8.250 nan 0.000 0.503 18 E N -1.101 119.228 120.200 0.215 0.000 2.608 18 E HA 0.027 4.377 4.350 -0.001 0.000 0.204 18 E C -0.034 176.638 176.600 0.121 0.000 0.884 18 E CA 0.741 57.235 56.400 0.157 0.000 1.533 18 E CB 1.146 30.923 29.700 0.129 0.000 1.559 18 E HN 0.560 nan 8.360 nan 0.000 0.864 19 T N -1.065 113.583 114.554 0.158 0.000 2.841 19 T HA 0.694 5.043 4.350 -0.001 0.000 0.296 19 T C -0.926 173.922 174.700 0.247 0.000 1.166 19 T CA -0.930 61.251 62.100 0.134 0.000 1.007 19 T CB 1.861 70.822 68.868 0.155 0.000 1.253 19 T HN 0.117 nan 8.240 nan 0.000 0.511 20 F N -1.778 118.110 119.950 -0.103 0.000 2.741 20 F HA 0.806 5.333 4.527 -0.001 0.000 0.311 20 F C -1.533 174.238 175.800 -0.048 0.000 1.149 20 F CA -0.960 56.984 58.000 -0.094 0.000 0.930 20 F CB 1.360 40.204 39.000 -0.260 0.000 1.312 20 F HN 0.746 nan 8.300 nan 0.000 0.450 21 T N 1.131 115.688 114.554 0.005 0.000 2.909 21 T HA 0.638 4.987 4.350 -0.001 0.000 0.299 21 T C -1.471 172.951 174.700 -0.464 0.000 1.073 21 T CA -0.515 61.396 62.100 -0.315 0.000 0.999 21 T CB 1.600 70.166 68.868 -0.504 0.000 1.098 21 T HN 0.885 nan 8.240 nan 0.000 0.477 22 c N 1.916 120.215 118.600 -0.502 0.000 2.779 22 c HA 0.771 5.341 4.570 -0.001 0.000 0.314 22 c C -0.955 172.892 174.090 -0.405 0.000 1.231 22 c CA -0.933 55.245 56.329 -0.252 0.000 1.652 22 c CB 1.341 43.904 42.510 0.089 0.000 2.198 22 c HN 0.784 nan 8.230 nan 0.000 0.483 23 W N 1.179 122.556 121.300 0.127 0.000 2.844 23 W HA 0.540 5.200 4.660 -0.001 0.000 0.340 23 W C -1.017 175.594 176.519 0.153 0.000 1.093 23 W CA -0.428 56.934 57.345 0.029 0.000 1.212 23 W CB 1.634 31.071 29.460 -0.038 0.000 1.422 23 W HN 0.961 nan 8.180 nan 0.000 0.515 24 W N 1.595 123.036 121.300 0.235 0.000 2.882 24 W HA 0.568 5.228 4.660 -0.001 0.000 0.345 24 W C -1.101 175.471 176.519 0.088 0.000 1.125 24 W CA -1.069 56.354 57.345 0.131 0.000 1.167 24 W CB 0.557 30.070 29.460 0.089 0.000 1.431 24 W HN 0.055 nan 8.180 nan 0.000 0.543 25 N N 2.833 121.746 118.700 0.355 0.000 2.443 25 N HA 0.389 5.129 4.740 -0.001 0.000 0.269 25 N C -2.639 173.039 175.510 0.281 0.000 0.985 25 N CA -1.615 51.566 53.050 0.217 0.000 0.921 25 N CB 1.809 40.397 38.487 0.168 0.000 1.195 25 N HN 0.090 nan 8.380 nan 0.000 0.492 26 P HA 0.149 nan 4.420 nan 0.000 0.269 26 P C 0.339 177.769 177.300 0.218 0.000 1.215 26 P CA -0.111 63.153 63.100 0.273 0.000 0.780 26 P CB 0.865 32.674 31.700 0.182 0.000 0.898 27 G N 0.071 109.007 108.800 0.226 0.000 3.211 27 G HA2 0.477 4.437 3.960 -0.001 0.000 0.167 27 G HA3 0.477 4.437 3.960 -0.001 0.000 0.167 27 G C -0.668 174.310 174.900 0.130 0.000 1.212 27 G CA -0.440 44.752 45.100 0.153 0.000 0.928 27 G HN 0.553 nan 8.290 nan 0.000 0.607 28 T N -0.804 113.807 114.554 0.095 0.000 2.866 28 T HA 0.277 4.627 4.350 -0.001 0.000 0.293 28 T C 0.190 174.931 174.700 0.070 0.000 1.005 28 T CA 0.916 63.059 62.100 0.072 0.000 1.162 28 T CB 1.031 69.930 68.868 0.052 0.000 0.968 28 T HN 0.617 nan 8.240 nan 0.000 0.530 29 D N 0.555 120.994 120.400 0.066 0.000 2.490 29 D HA 0.219 4.858 4.640 -0.001 0.000 0.246 29 D C 1.484 177.805 176.300 0.036 0.000 1.196 29 D CA 0.181 54.213 54.000 0.054 0.000 0.812 29 D CB -0.597 40.258 40.800 0.091 0.000 1.191 29 D HN 1.033 nan 8.370 nan 0.000 0.531 30 G N 0.164 108.985 108.800 0.036 0.000 2.168 30 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.257 30 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.257 30 G C 1.347 176.262 174.900 0.026 0.000 0.997 30 G CA 0.873 45.988 45.100 0.026 0.000 0.708 30 G HN 1.449 nan 8.290 nan 0.000 0.520 31 G N -1.987 106.834 108.800 0.034 0.000 2.225 31 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.254 31 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.254 31 G C 0.449 175.367 174.900 0.030 0.000 0.988 31 G CA 0.741 45.861 45.100 0.032 0.000 0.625 31 G HN 1.508 nan 8.290 nan 0.000 0.527 32 L N 2.368 123.607 121.223 0.026 0.000 2.399 32 L HA 0.568 4.907 4.340 -0.001 0.000 0.266 32 L C -1.404 175.485 176.870 0.031 0.000 1.114 32 L CA -2.238 52.614 54.840 0.021 0.000 0.804 32 L CB 0.379 42.443 42.059 0.008 0.000 1.146 32 L HN -0.037 nan 8.230 nan 0.000 0.451 33 P HA 0.130 nan 4.420 nan 0.000 0.271 33 P C -0.840 176.478 177.300 0.028 0.000 1.216 33 P CA -0.173 62.955 63.100 0.046 0.000 0.776 33 P CB 0.900 32.622 31.700 0.037 0.000 0.881 34 T N 2.312 116.901 114.554 0.058 0.000 2.861 34 T HA 0.291 4.640 4.350 -0.001 0.000 0.287 34 T C -0.309 174.367 174.700 -0.040 0.000 1.003 34 T CA -0.417 61.650 62.100 -0.055 0.000 0.977 34 T CB 1.019 69.794 68.868 -0.154 0.000 0.996 34 T HN 0.318 nan 8.240 nan 0.000 0.448 35 N N 1.395 120.012 118.700 -0.138 0.000 2.421 35 N HA 0.468 5.208 4.740 -0.001 0.000 0.285 35 N C -1.570 173.826 175.510 -0.190 0.000 1.027 35 N CA -0.391 52.633 53.050 -0.043 0.000 0.918 35 N CB 0.486 38.949 38.487 -0.040 0.000 1.152 35 N HN 0.424 nan 8.380 nan 0.000 0.485 36 Y N 0.429 120.691 120.300 -0.063 0.000 2.457 36 Y HA 0.539 5.089 4.550 -0.001 0.000 0.333 36 Y C 0.363 176.132 175.900 -0.219 0.000 1.119 36 Y CA -0.865 57.139 58.100 -0.160 0.000 1.143 36 Y CB 1.734 40.089 38.460 -0.176 0.000 1.230 36 Y HN 0.493 nan 8.280 nan 0.000 0.469 37 S N 2.164 117.802 115.700 -0.104 0.000 2.548 37 S HA 0.691 5.161 4.470 -0.001 0.000 0.276 37 S C -1.639 172.928 174.600 -0.055 0.000 1.129 37 S CA -0.877 57.318 58.200 -0.010 0.000 0.931 37 S CB 1.477 64.681 63.200 0.007 0.000 1.068 37 S HN 0.713 nan 8.310 nan 0.000 0.480 38 L N 2.891 124.171 121.223 0.095 0.000 2.317 38 L HA 0.847 5.186 4.340 -0.001 0.000 0.281 38 L C -0.372 176.557 176.870 0.098 0.000 1.024 38 L CA 0.036 54.893 54.840 0.028 0.000 0.810 38 L CB 1.941 44.037 42.059 0.062 0.000 1.240 38 L HN 1.108 nan 8.230 nan 0.000 0.427 39 T N 0.883 115.504 114.554 0.111 0.000 2.903 39 T HA 0.671 5.020 4.350 -0.001 0.000 0.299 39 T C -0.967 173.865 174.700 0.220 0.000 1.093 39 T CA -0.581 61.586 62.100 0.112 0.000 1.002 39 T CB 1.668 70.541 68.868 0.009 0.000 1.127 39 T HN 0.607 nan 8.240 nan 0.000 0.488 40 Y N -0.976 119.406 120.300 0.137 0.000 2.597 40 Y HA 0.840 5.389 4.550 -0.001 0.000 0.340 40 Y C -0.816 175.191 175.900 0.177 0.000 1.097 40 Y CA -1.170 57.036 58.100 0.178 0.000 1.037 40 Y CB 1.460 40.112 38.460 0.319 0.000 1.305 40 Y HN 0.850 nan 8.280 nan 0.000 0.463 41 S N 1.749 117.588 115.700 0.231 0.000 2.526 41 S HA 0.615 5.085 4.470 -0.001 0.000 0.293 41 S C -1.540 173.158 174.600 0.164 0.000 1.092 41 S CA -0.821 57.439 58.200 0.100 0.000 0.980 41 S CB 1.372 64.578 63.200 0.009 0.000 1.048 41 S HN 0.778 nan 8.310 nan 0.000 0.483 42 K N 2.266 122.718 120.400 0.087 0.000 2.324 42 K HA 0.309 4.628 4.320 -0.001 0.000 0.253 42 K C -0.508 176.057 176.600 -0.059 0.000 0.932 42 K CA -0.655 55.576 56.287 -0.093 0.000 0.799 42 K CB 1.369 33.788 32.500 -0.135 0.000 1.154 42 K HN 0.796 nan 8.250 nan 0.000 0.425 43 E N 2.107 122.256 120.200 -0.084 0.000 2.465 43 E HA -0.008 4.342 4.350 -0.001 0.000 0.260 43 E C 0.484 177.081 176.600 -0.005 0.000 0.980 43 E CA 1.434 57.823 56.400 -0.018 0.000 0.927 43 E CB 0.198 29.901 29.700 0.004 0.000 0.934 43 E HN 0.831 nan 8.360 nan 0.000 0.459 44 G N 4.062 112.869 108.800 0.012 0.000 2.258 44 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.233 44 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.233 44 G C -0.155 174.759 174.900 0.022 0.000 1.006 44 G CA 0.269 45.380 45.100 0.019 0.000 0.620 44 G HN 0.592 nan 8.290 nan 0.000 0.511 45 E N 0.660 120.875 120.200 0.026 0.000 2.182 45 E HA 0.393 4.743 4.350 -0.001 0.000 0.258 45 E C -0.312 176.286 176.600 -0.004 0.000 0.879 45 E CA -0.669 55.751 56.400 0.033 0.000 0.754 45 E CB 1.134 30.892 29.700 0.096 0.000 1.162 45 E HN 0.261 nan 8.360 nan 0.000 0.419 46 K N 2.181 122.566 120.400 -0.025 0.000 3.245 46 K HA 0.090 4.409 4.320 -0.001 0.000 0.285 46 K C -0.439 176.094 176.600 -0.111 0.000 1.156 46 K CA 0.327 56.583 56.287 -0.051 0.000 1.162 46 K CB -0.237 32.239 32.500 -0.039 0.000 1.365 46 K HN 0.309 nan 8.250 nan 0.000 0.316 47 T N -0.060 114.392 114.554 -0.170 0.000 2.893 47 T HA 0.217 4.567 4.350 -0.001 0.000 0.293 47 T C -0.249 174.151 174.700 -0.500 0.000 1.027 47 T CA -0.746 61.132 62.100 -0.370 0.000 0.988 47 T CB 2.026 70.543 68.868 -0.585 0.000 1.043 47 T HN -0.019 nan 8.240 nan 0.000 0.461 48 T N 2.908 117.164 114.554 -0.496 0.000 2.799 48 T HA 0.596 4.946 4.350 -0.001 0.000 0.286 48 T C -0.975 173.364 174.700 -0.601 0.000 0.973 48 T CA -0.333 61.511 62.100 -0.428 0.000 1.035 48 T CB 0.225 68.951 68.868 -0.236 0.000 0.932 48 T HN 0.420 nan 8.240 nan 0.000 0.469 49 Y N 0.572 120.588 120.300 -0.474 0.000 2.630 49 Y HA 0.620 5.170 4.550 -0.001 0.000 0.337 49 Y C 0.434 176.112 175.900 -0.370 0.000 1.051 49 Y CA -1.412 56.417 58.100 -0.453 0.000 1.121 49 Y CB 1.282 39.371 38.460 -0.619 0.000 1.299 49 Y HN 0.480 nan 8.280 nan 0.000 0.498 50 E N 0.050 120.240 120.200 -0.017 0.000 2.222 50 E HA 0.334 4.683 4.350 -0.001 0.000 0.272 50 E C -0.951 175.633 176.600 -0.028 0.000 0.982 50 E CA -0.759 55.639 56.400 -0.002 0.000 0.842 50 E CB 1.173 30.880 29.700 0.012 0.000 1.144 50 E HN 0.737 nan 8.360 nan 0.000 0.397 51 c N 6.027 124.556 118.600 -0.118 0.000 2.538 51 c HA 0.141 4.711 4.570 -0.001 0.000 0.408 51 c C -1.112 172.622 174.090 -0.594 0.000 1.421 51 c CA -0.805 55.243 56.329 -0.469 0.000 1.642 51 c CB -0.046 41.940 42.510 -0.872 0.000 2.553 51 c HN 0.674 nan 8.230 nan 0.000 0.604 52 P HA 0.139 nan 4.420 nan 0.000 0.245 52 P C -0.393 176.605 177.300 -0.502 0.000 1.206 52 P CA 1.100 63.775 63.100 -0.708 0.000 0.781 52 P CB 0.100 31.063 31.700 -1.227 0.000 0.994 53 D N -1.078 118.990 120.400 -0.554 0.000 2.400 53 D HA 0.062 4.702 4.640 -0.001 0.000 0.197 53 D C -0.746 175.396 176.300 -0.264 0.000 1.295 53 D CA -0.484 53.352 54.000 -0.272 0.000 0.878 53 D CB -0.039 40.693 40.800 -0.113 0.000 1.659 53 D HN -0.186 nan 8.370 nan 0.000 0.546 54 Y N 2.073 122.344 120.300 -0.047 0.000 2.457 54 Y HA 0.253 4.802 4.550 -0.001 0.000 0.263 54 Y C 2.036 177.921 175.900 -0.025 0.000 1.164 54 Y CA 0.110 58.204 58.100 -0.010 0.000 1.274 54 Y CB 0.796 39.287 38.460 0.053 0.000 1.097 54 Y HN 0.174 nan 8.280 nan 0.000 0.523 55 K N -0.543 119.923 120.400 0.111 0.000 2.108 55 K HA -0.004 4.315 4.320 -0.001 0.000 0.204 55 K C 1.885 178.475 176.600 -0.016 0.000 1.036 55 K CA 1.348 57.663 56.287 0.046 0.000 0.965 55 K CB -0.405 32.117 32.500 0.038 0.000 0.804 55 K HN 0.018 nan 8.250 nan 0.000 0.454 56 T N 1.535 116.058 114.554 -0.052 0.000 2.620 56 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 56 T C 1.823 176.409 174.700 -0.189 0.000 1.044 56 T CA 1.940 63.940 62.100 -0.168 0.000 1.161 56 T CB -0.303 68.367 68.868 -0.331 0.000 0.862 56 T HN 0.078 nan 8.240 nan 0.000 0.438 57 S N 0.543 116.153 115.700 -0.149 0.000 2.660 57 S HA 0.480 4.950 4.470 -0.001 0.000 0.227 57 S C 0.951 175.550 174.600 -0.002 0.000 0.948 57 S CA 0.133 58.275 58.200 -0.095 0.000 0.948 57 S CB -0.368 62.751 63.200 -0.134 0.000 0.779 57 S HN 0.956 nan 8.310 nan 0.000 0.487 58 G N 2.949 111.737 108.800 -0.021 0.000 2.757 58 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.638 58 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.638 58 G C -3.088 171.791 174.900 -0.036 0.000 1.344 58 G CA -1.060 44.037 45.100 -0.005 0.000 0.855 58 G HN 0.167 nan 8.290 nan 0.000 0.537 59 P HA 0.093 nan 4.420 nan 0.000 0.264 59 P C 0.235 177.362 177.300 -0.289 0.000 1.183 59 P CA 0.754 63.775 63.100 -0.133 0.000 0.763 59 P CB 0.128 31.766 31.700 -0.104 0.000 0.807 60 N N -0.832 117.537 118.700 -0.551 0.000 2.716 60 N HA -0.163 4.577 4.740 -0.001 0.000 0.250 60 N C -0.051 174.638 175.510 -1.367 0.000 1.033 60 N CA 1.507 53.690 53.050 -1.446 0.000 0.727 60 N CB -1.738 36.036 38.487 -1.188 0.000 0.950 60 N HN 0.734 nan 8.380 nan 0.000 0.541 61 S N -2.084 113.160 115.700 -0.761 0.000 2.661 61 S HA 0.768 5.237 4.470 -0.001 0.000 0.285 61 S C -0.565 173.969 174.600 -0.111 0.000 1.138 61 S CA -0.621 57.322 58.200 -0.427 0.000 0.855 61 S CB 3.128 66.106 63.200 -0.371 0.000 1.136 61 S HN 0.445 nan 8.310 nan 0.000 0.484 62 c N 2.178 120.674 118.600 -0.173 0.000 2.551 62 c HA 0.784 5.354 4.570 -0.001 0.000 0.332 62 c C -1.412 172.490 174.090 -0.313 0.000 1.139 62 c CA -0.705 55.486 56.329 -0.229 0.000 1.328 62 c CB 0.076 42.464 42.510 -0.203 0.000 1.903 62 c HN 0.850 nan 8.230 nan 0.000 0.459 63 F N 5.963 125.602 119.950 -0.518 0.000 2.436 63 F HA 0.774 5.300 4.527 -0.001 0.000 0.340 63 F C -1.247 174.197 175.800 -0.594 0.000 1.113 63 F CA -1.207 56.530 58.000 -0.438 0.000 1.022 63 F CB 0.795 39.628 39.000 -0.278 0.000 1.128 63 F HN 0.557 nan 8.300 nan 0.000 0.466 64 F N 4.958 124.061 119.950 -1.413 0.000 2.308 64 F HA 0.347 4.873 4.527 -0.001 0.000 0.370 64 F C 0.680 175.746 175.800 -1.223 0.000 1.100 64 F CA -0.673 56.605 58.000 -1.203 0.000 1.108 64 F CB 0.646 38.816 39.000 -1.384 0.000 1.293 64 F HN 0.531 nan 8.300 nan 0.000 0.478 65 S N 2.314 117.563 115.700 -0.752 0.000 2.634 65 S HA 0.171 4.640 4.470 -0.001 0.000 0.254 65 S C 1.332 175.852 174.600 -0.133 0.000 1.299 65 S CA -0.628 57.338 58.200 -0.390 0.000 0.974 65 S CB 0.694 63.867 63.200 -0.045 0.000 1.001 65 S HN 0.660 nan 8.310 nan 0.000 0.584 66 K N 0.153 120.517 120.400 -0.060 0.000 2.209 66 K HA -0.168 4.152 4.320 -0.001 0.000 0.204 66 K C 2.370 178.903 176.600 -0.112 0.000 1.048 66 K CA 1.427 57.682 56.287 -0.053 0.000 0.940 66 K CB -0.272 32.202 32.500 -0.044 0.000 0.729 66 K HN 0.739 nan 8.250 nan 0.000 0.451 67 Q N 0.031 119.700 119.800 -0.219 0.000 2.230 67 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 67 Q C 0.788 176.482 176.000 -0.509 0.000 0.963 67 Q CA 1.331 56.882 55.803 -0.419 0.000 0.866 67 Q CB 0.161 28.509 28.738 -0.649 0.000 0.931 67 Q HN 0.453 nan 8.270 nan 0.000 0.452 68 Y N -0.568 119.710 120.300 -0.037 0.000 2.458 68 Y HA 0.263 4.813 4.550 -0.001 0.000 0.256 68 Y C 0.021 176.015 175.900 0.157 0.000 1.159 68 Y CA -0.284 57.837 58.100 0.034 0.000 1.261 68 Y CB 1.149 39.599 38.460 -0.016 0.000 1.119 68 Y HN -0.122 nan 8.280 nan 0.000 0.524 69 T N 1.409 116.084 114.554 0.202 0.000 2.758 69 T HA 0.432 4.781 4.350 -0.001 0.000 0.285 69 T C -0.241 174.563 174.700 0.173 0.000 0.981 69 T CA -0.674 61.569 62.100 0.239 0.000 0.965 69 T CB 0.896 69.866 68.868 0.169 0.000 0.927 69 T HN 0.170 nan 8.240 nan 0.000 0.448 70 S N 3.836 119.676 115.700 0.233 0.000 2.536 70 S HA 0.775 5.244 4.470 -0.001 0.000 0.287 70 S C -0.257 174.386 174.600 0.072 0.000 1.101 70 S CA -1.033 57.248 58.200 0.135 0.000 0.950 70 S CB 1.431 64.711 63.200 0.133 0.000 1.056 70 S HN 0.685 nan 8.310 nan 0.000 0.481 71 I N -0.809 119.725 120.570 -0.061 0.000 3.062 71 I HA 0.573 4.742 4.170 -0.001 0.000 0.316 71 I C -0.151 175.904 176.117 -0.104 0.000 1.041 71 I CA -0.573 60.556 61.300 -0.284 0.000 1.069 71 I CB 0.170 37.760 38.000 -0.683 0.000 1.300 71 I HN 1.047 nan 8.210 nan 0.000 0.518 72 W N 0.720 121.959 121.300 -0.101 0.000 3.750 72 W HA -0.182 4.477 4.660 -0.001 0.000 0.329 72 W C -0.469 176.028 176.519 -0.035 0.000 1.247 72 W CA 0.077 57.372 57.345 -0.083 0.000 0.698 72 W CB -1.763 27.672 29.460 -0.043 0.000 2.324 72 W HN 0.563 nan 8.180 nan 0.000 1.357 73 K N 0.070 120.537 120.400 0.111 0.000 2.501 73 K HA 0.539 4.859 4.320 -0.001 0.000 0.252 73 K C -0.144 176.497 176.600 0.069 0.000 0.934 73 K CA -0.997 55.330 56.287 0.067 0.000 0.797 73 K CB 1.670 34.168 32.500 -0.004 0.000 1.270 73 K HN -0.082 nan 8.250 nan 0.000 0.431 74 I N 3.025 123.633 120.570 0.063 0.000 2.395 74 I HA 0.186 4.356 4.170 -0.001 0.000 0.289 74 I C -0.440 175.712 176.117 0.058 0.000 1.023 74 I CA -0.579 60.789 61.300 0.113 0.000 1.350 74 I CB 0.391 38.482 38.000 0.152 0.000 1.409 74 I HN 0.335 nan 8.210 nan 0.000 0.507 75 Y N 6.285 126.562 120.300 -0.038 0.000 2.361 75 Y HA 0.525 5.075 4.550 -0.001 0.000 0.332 75 Y C 0.137 175.997 175.900 -0.066 0.000 1.101 75 Y CA -0.661 57.432 58.100 -0.013 0.000 1.137 75 Y CB 1.306 39.711 38.460 -0.093 0.000 1.207 75 Y HN 0.303 nan 8.280 nan 0.000 0.463 76 I N 5.265 125.875 120.570 0.066 0.000 2.355 76 I HA 0.391 4.560 4.170 -0.001 0.000 0.288 76 I C -0.798 175.340 176.117 0.035 0.000 0.999 76 I CA -0.358 60.846 61.300 -0.160 0.000 1.163 76 I CB 0.835 38.677 38.000 -0.263 0.000 1.316 76 I HN 0.381 nan 8.210 nan 0.000 0.454 77 I N 5.248 125.826 120.570 0.012 0.000 2.433 77 I HA 0.464 4.633 4.170 -0.001 0.000 0.292 77 I C -0.001 176.153 176.117 0.061 0.000 1.001 77 I CA -0.466 60.906 61.300 0.120 0.000 1.119 77 I CB 2.219 40.309 38.000 0.150 0.000 1.289 77 I HN 0.507 nan 8.210 nan 0.000 0.438 78 T N 3.799 118.395 114.554 0.070 0.000 2.900 78 T HA 0.672 5.022 4.350 -0.001 0.000 0.295 78 T C -1.063 173.630 174.700 -0.012 0.000 1.044 78 T CA -0.568 61.546 62.100 0.023 0.000 0.995 78 T CB 2.072 70.944 68.868 0.005 0.000 1.072 78 T HN 0.232 nan 8.240 nan 0.000 0.473 79 V N 4.517 124.395 119.914 -0.060 0.000 2.459 79 V HA 0.530 4.649 4.120 -0.001 0.000 0.295 79 V C -0.345 175.664 176.094 -0.142 0.000 1.029 79 V CA -0.959 61.234 62.300 -0.179 0.000 0.874 79 V CB 1.587 33.223 31.823 -0.312 0.000 0.985 79 V HN 0.917 nan 8.190 nan 0.000 0.438 80 N N 3.364 121.964 118.700 -0.167 0.000 2.361 80 N HA 0.758 5.498 4.740 -0.001 0.000 0.302 80 N C -0.589 174.781 175.510 -0.234 0.000 1.074 80 N CA -0.358 52.604 53.050 -0.147 0.000 0.850 80 N CB 2.502 40.922 38.487 -0.112 0.000 1.228 80 N HN 0.749 nan 8.380 nan 0.000 0.491 81 A N 1.088 123.744 122.820 -0.274 0.000 2.343 81 A HA 0.670 4.989 4.320 -0.001 0.000 0.308 81 A C -0.597 176.785 177.584 -0.336 0.000 1.092 81 A CA -0.500 51.226 52.037 -0.518 0.000 0.751 81 A CB 1.002 19.689 19.000 -0.522 0.000 1.203 81 A HN 0.471 nan 8.150 nan 0.000 0.452 82 T N 2.630 116.983 114.554 -0.335 0.000 2.881 82 T HA 0.612 4.962 4.350 -0.001 0.000 0.290 82 T C -0.572 174.032 174.700 -0.161 0.000 1.000 82 T CA -0.580 61.405 62.100 -0.193 0.000 0.978 82 T CB 1.167 69.954 68.868 -0.135 0.000 0.997 82 T HN 0.960 nan 8.240 nan 0.000 0.443 83 N N 0.580 119.215 118.700 -0.108 0.000 2.455 83 N HA 0.216 4.955 4.740 -0.001 0.000 0.278 83 N C 0.697 176.178 175.510 -0.047 0.000 1.291 83 N CA -1.104 51.904 53.050 -0.070 0.000 0.780 83 N CB 0.861 39.315 38.487 -0.055 0.000 1.520 83 N HN 0.543 nan 8.380 nan 0.000 0.486 84 Q N -0.244 119.537 119.800 -0.032 0.000 2.576 84 Q HA -0.054 4.286 4.340 -0.001 0.000 0.218 84 Q C -0.093 175.895 176.000 -0.021 0.000 0.983 84 Q CA 1.076 56.864 55.803 -0.024 0.000 0.920 84 Q CB -0.316 28.412 28.738 -0.016 0.000 0.973 84 Q HN 0.620 nan 8.270 nan 0.000 0.528 85 M N -0.454 119.132 119.600 -0.023 0.000 2.300 85 M HA 0.406 4.886 4.480 -0.001 0.000 0.313 85 M C 0.485 176.772 176.300 -0.022 0.000 0.988 85 M CA 0.582 55.871 55.300 -0.018 0.000 1.012 85 M CB 1.675 34.268 32.600 -0.011 0.000 1.586 85 M HN 0.252 nan 8.290 nan 0.000 0.562 86 G N -0.058 108.723 108.800 -0.032 0.000 2.320 86 G HA2 0.352 4.311 3.960 -0.001 0.000 0.297 86 G HA3 0.352 4.311 3.960 -0.001 0.000 0.297 86 G C -1.722 173.146 174.900 -0.053 0.000 1.344 86 G CA -0.568 44.511 45.100 -0.035 0.000 0.851 86 G HN 0.012 nan 8.290 nan 0.000 0.567 87 S N -0.956 114.714 115.700 -0.051 0.000 2.541 87 S HA 0.871 5.341 4.470 -0.001 0.000 0.280 87 S C -0.703 173.865 174.600 -0.054 0.000 1.112 87 S CA -0.343 57.817 58.200 -0.067 0.000 0.925 87 S CB 1.842 65.004 63.200 -0.063 0.000 1.067 87 S HN 1.242 nan 8.310 nan 0.000 0.479 88 S N 1.414 117.074 115.700 -0.067 0.000 2.546 88 S HA 0.722 5.192 4.470 -0.001 0.000 0.272 88 S C -1.217 173.355 174.600 -0.047 0.000 1.140 88 S CA -0.408 57.767 58.200 -0.042 0.000 0.920 88 S CB 1.350 64.535 63.200 -0.025 0.000 1.083 88 S HN 0.556 nan 8.310 nan 0.000 0.476 89 S N 2.189 117.874 115.700 -0.026 0.000 2.532 89 S HA 0.662 5.132 4.470 -0.001 0.000 0.301 89 S C -0.038 174.562 174.600 -0.000 0.000 1.083 89 S CA -0.718 57.467 58.200 -0.025 0.000 1.025 89 S CB 1.696 64.882 63.200 -0.023 0.000 1.056 89 S HN 0.927 nan 8.310 nan 0.000 0.494 90 S N 2.003 117.703 115.700 0.000 0.000 2.617 90 S HA 0.303 4.773 4.470 -0.001 0.000 0.259 90 S C -0.381 174.237 174.600 0.029 0.000 1.301 90 S CA -0.624 57.587 58.200 0.018 0.000 0.984 90 S CB 0.135 63.338 63.200 0.006 0.000 0.954 90 S HN 0.603 nan 8.310 nan 0.000 0.572 91 D N 1.953 122.380 120.400 0.046 0.000 2.357 91 D HA 0.362 5.001 4.640 -0.001 0.000 0.242 91 D C -2.364 173.981 176.300 0.074 0.000 1.153 91 D CA -1.091 52.953 54.000 0.073 0.000 0.918 91 D CB 0.115 40.976 40.800 0.101 0.000 1.181 91 D HN 0.369 nan 8.370 nan 0.000 0.435 92 P HA 0.126 nan 4.420 nan 0.000 0.276 92 P C -0.512 176.856 177.300 0.113 0.000 1.230 92 P CA -0.451 62.688 63.100 0.064 0.000 0.776 92 P CB 0.576 32.313 31.700 0.061 0.000 0.888 93 L N 5.415 126.656 121.223 0.029 0.000 2.272 93 L HA 0.417 4.756 4.340 -0.001 0.000 0.289 93 L C -1.353 175.527 176.870 0.016 0.000 1.032 93 L CA -0.551 54.355 54.840 0.109 0.000 0.810 93 L CB -0.006 42.109 42.059 0.094 0.000 1.205 93 L HN 0.230 nan 8.230 nan 0.000 0.422 94 Y N 4.602 124.959 120.300 0.096 0.000 2.326 94 Y HA 0.623 5.173 4.550 -0.001 0.000 0.337 94 Y C -0.153 175.796 175.900 0.083 0.000 1.023 94 Y CA -0.610 57.546 58.100 0.093 0.000 1.143 94 Y CB 1.547 40.055 38.460 0.081 0.000 1.183 94 Y HN 0.356 nan 8.280 nan 0.000 0.485 95 V N 2.820 122.819 119.914 0.142 0.000 2.668 95 V HA 0.274 4.393 4.120 -0.001 0.000 0.304 95 V C -1.068 175.030 176.094 0.006 0.000 1.071 95 V CA -1.046 61.286 62.300 0.054 0.000 0.894 95 V CB 2.105 33.880 31.823 -0.080 0.000 1.008 95 V HN 0.607 nan 8.190 nan 0.000 0.425 96 D N 3.025 123.423 120.400 -0.003 0.000 2.392 96 D HA 0.344 4.983 4.640 -0.001 0.000 0.228 96 D C 0.867 176.976 176.300 -0.320 0.000 1.074 96 D CA -0.262 53.680 54.000 -0.096 0.000 0.838 96 D CB 2.243 43.042 40.800 -0.001 0.000 1.067 96 D HN 0.241 nan 8.370 nan 0.000 0.511 97 V N 3.469 123.090 119.914 -0.487 0.000 2.660 97 V HA -0.240 3.879 4.120 -0.001 0.000 0.257 97 V C 2.218 178.004 176.094 -0.513 0.000 1.088 97 V CA 2.000 63.931 62.300 -0.616 0.000 1.106 97 V CB -0.685 30.657 31.823 -0.801 0.000 0.686 97 V HN 0.630 nan 8.190 nan 0.000 0.481 98 T N -0.812 113.349 114.554 -0.656 0.000 2.897 98 T HA -0.184 4.165 4.350 -0.001 0.000 0.271 98 T C 1.138 175.413 174.700 -0.707 0.000 1.084 98 T CA 1.568 63.174 62.100 -0.823 0.000 1.123 98 T CB -0.334 67.860 68.868 -1.124 0.000 0.865 98 T HN 0.698 nan 8.240 nan 0.000 0.496 99 Y N 0.445 120.652 120.300 -0.156 0.000 2.660 99 Y HA 0.449 4.999 4.550 -0.001 0.000 0.254 99 Y C 1.323 177.197 175.900 -0.044 0.000 1.176 99 Y CA -0.775 57.255 58.100 -0.116 0.000 1.195 99 Y CB -0.081 38.309 38.460 -0.117 0.000 1.190 99 Y HN 0.236 nan 8.280 nan 0.000 0.535 100 I N -3.148 117.456 120.570 0.056 0.000 3.936 100 I HA 0.332 4.502 4.170 -0.001 0.000 0.330 100 I C -0.640 175.586 176.117 0.181 0.000 1.509 100 I CA -0.402 61.009 61.300 0.186 0.000 1.126 100 I CB 0.117 38.156 38.000 0.065 0.000 1.115 100 I HN -0.243 nan 8.210 nan 0.000 0.424 101 V N 2.477 122.457 119.914 0.110 0.000 2.446 101 V HA 0.140 4.259 4.120 -0.001 0.000 0.276 101 V C 0.225 176.451 176.094 0.221 0.000 1.030 101 V CA 0.205 62.575 62.300 0.118 0.000 1.033 101 V CB 0.555 32.370 31.823 -0.013 0.000 0.993 101 V HN 0.488 nan 8.190 nan 0.000 0.477 102 E N 8.148 128.475 120.200 0.213 0.000 2.331 102 E HA 0.404 4.754 4.350 -0.001 0.000 0.243 102 E C -2.505 174.187 176.600 0.153 0.000 0.925 102 E CA -1.754 54.760 56.400 0.191 0.000 0.760 102 E CB 1.860 31.617 29.700 0.095 0.000 1.254 102 E HN 0.534 nan 8.360 nan 0.000 0.419 103 P HA 0.136 nan 4.420 nan 0.000 0.277 103 P C -0.386 176.957 177.300 0.072 0.000 1.271 103 P CA -0.389 62.780 63.100 0.115 0.000 0.795 103 P CB 1.046 32.813 31.700 0.113 0.000 1.101 104 E N 0.027 120.255 120.200 0.048 0.000 2.312 104 E HA 0.341 4.690 4.350 -0.001 0.000 0.259 104 E C -2.040 174.586 176.600 0.044 0.000 1.122 104 E CA -1.724 54.699 56.400 0.039 0.000 0.922 104 E CB -0.377 29.341 29.700 0.030 0.000 1.109 104 E HN 0.349 nan 8.360 nan 0.000 0.442 105 P HA 0.168 nan 4.420 nan 0.000 0.272 105 P C -2.455 174.891 177.300 0.076 0.000 1.230 105 P CA -1.053 62.078 63.100 0.051 0.000 0.788 105 P CB -0.286 31.440 31.700 0.043 0.000 0.949 106 P HA 0.163 nan 4.420 nan 0.000 0.271 106 P C -0.320 177.044 177.300 0.106 0.000 1.244 106 P CA 0.006 63.198 63.100 0.153 0.000 0.793 106 P CB 0.484 32.242 31.700 0.098 0.000 0.984 107 R N 0.181 120.760 120.500 0.132 0.000 2.831 107 R HA 0.461 4.801 4.340 -0.001 0.000 0.266 107 R C -0.939 175.426 176.300 0.108 0.000 1.051 107 R CA -0.857 55.300 56.100 0.095 0.000 0.943 107 R CB 0.617 30.958 30.300 0.068 0.000 1.228 107 R HN 0.484 nan 8.270 nan 0.000 0.467 108 N N 0.190 118.935 118.700 0.075 0.000 2.708 108 N HA -0.189 4.550 4.740 -0.001 0.000 0.255 108 N C -1.028 174.533 175.510 0.086 0.000 1.046 108 N CA 0.298 53.384 53.050 0.061 0.000 0.715 108 N CB -0.626 37.884 38.487 0.039 0.000 0.895 108 N HN 0.382 nan 8.380 nan 0.000 0.545 109 L N 1.796 123.077 121.223 0.096 0.000 2.360 109 L HA 0.363 4.703 4.340 -0.001 0.000 0.276 109 L C 0.556 177.473 176.870 0.078 0.000 1.121 109 L CA 0.519 55.432 54.840 0.122 0.000 0.845 109 L CB 0.981 43.099 42.059 0.098 0.000 1.143 109 L HN 0.258 nan 8.230 nan 0.000 0.452 110 T N 4.134 118.728 114.554 0.068 0.000 2.921 110 T HA 0.613 4.962 4.350 -0.001 0.000 0.297 110 T C -0.973 173.740 174.700 0.022 0.000 1.013 110 T CA -0.932 61.182 62.100 0.023 0.000 0.990 110 T CB 1.127 69.979 68.868 -0.028 0.000 1.023 110 T HN 0.312 nan 8.240 nan 0.000 0.447 111 L N 2.757 124.003 121.223 0.038 0.000 2.313 111 L HA 0.640 4.979 4.340 -0.001 0.000 0.283 111 L C 0.267 177.164 176.870 0.045 0.000 1.013 111 L CA -0.455 54.417 54.840 0.055 0.000 0.816 111 L CB 1.027 43.131 42.059 0.074 0.000 1.236 111 L HN 0.936 nan 8.230 nan 0.000 0.419 112 E N 2.110 122.350 120.200 0.068 0.000 2.288 112 E HA 0.575 4.924 4.350 -0.001 0.000 0.268 112 E C -1.493 175.131 176.600 0.041 0.000 0.885 112 E CA -0.654 55.788 56.400 0.071 0.000 0.767 112 E CB 2.886 32.664 29.700 0.129 0.000 1.220 112 E HN 0.293 nan 8.360 nan 0.000 0.427 113 V N 5.276 125.175 119.914 -0.025 0.000 2.465 113 V HA 0.252 4.372 4.120 -0.001 0.000 0.279 113 V C 0.419 176.363 176.094 -0.249 0.000 1.045 113 V CA -0.236 61.989 62.300 -0.124 0.000 0.938 113 V CB 0.985 32.754 31.823 -0.090 0.000 0.986 113 V HN 0.870 nan 8.190 nan 0.000 0.467 120 K N 1.787 122.225 120.400 0.064 0.000 2.355 120 K HA 0.085 4.405 4.320 -0.001 0.000 0.270 120 K C -0.751 175.917 176.600 0.112 0.000 1.003 120 K CA 0.304 56.648 56.287 0.094 0.000 0.957 120 K CB 1.118 33.693 32.500 0.125 0.000 0.939 120 K HN 0.408 nan 8.250 nan 0.000 0.482 121 T N 2.880 117.489 114.554 0.092 0.000 2.902 121 T HA 0.508 4.857 4.350 -0.001 0.000 0.283 121 T C -1.517 173.237 174.700 0.091 0.000 1.009 121 T CA -0.500 61.615 62.100 0.025 0.000 1.051 121 T CB 0.372 69.229 68.868 -0.018 0.000 0.999 121 T HN 0.554 nan 8.240 nan 0.000 0.474 122 Y N 2.185 122.399 120.300 -0.144 0.000 2.592 122 Y HA 0.702 5.252 4.550 -0.001 0.000 0.334 122 Y C -1.987 173.772 175.900 -0.235 0.000 1.136 122 Y CA -1.700 56.223 58.100 -0.295 0.000 1.042 122 Y CB 0.655 38.722 38.460 -0.655 0.000 1.325 122 Y HN 0.588 nan 8.280 nan 0.000 0.457 123 L N 3.135 124.313 121.223 -0.074 0.000 2.275 123 L HA 0.482 4.821 4.340 -0.001 0.000 0.288 123 L C -1.406 175.561 176.870 0.161 0.000 1.046 123 L CA -0.515 54.314 54.840 -0.019 0.000 0.805 123 L CB 0.780 42.824 42.059 -0.025 0.000 1.193 123 L HN 0.764 nan 8.230 nan 0.000 0.426 124 W N 6.984 128.261 121.300 -0.038 0.000 2.299 124 W HA 0.572 5.232 4.660 -0.001 0.000 0.319 124 W C -1.199 175.363 176.519 0.072 0.000 1.008 124 W CA -1.069 56.297 57.345 0.035 0.000 1.384 124 W CB 0.962 30.433 29.460 0.019 0.000 1.220 124 W HN 0.301 nan 8.180 nan 0.000 0.402 125 V N 6.202 126.280 119.914 0.274 0.000 2.567 125 V HA 0.505 4.625 4.120 -0.001 0.000 0.289 125 V C 0.097 176.185 176.094 -0.009 0.000 1.049 125 V CA -0.864 61.562 62.300 0.210 0.000 0.969 125 V CB 1.370 33.452 31.823 0.431 0.000 0.995 125 V HN 0.322 nan 8.190 nan 0.000 0.471 126 K N 2.556 122.930 120.400 -0.043 0.000 2.498 126 K HA 0.640 4.959 4.320 -0.001 0.000 0.254 126 K C -1.585 175.013 176.600 -0.003 0.000 0.933 126 K CA -0.634 55.455 56.287 -0.330 0.000 0.806 126 K CB 2.862 35.039 32.500 -0.538 0.000 1.301 126 K HN 0.855 nan 8.250 nan 0.000 0.432 127 W N -0.360 120.819 121.300 -0.202 0.000 2.923 127 W HA 0.590 5.249 4.660 -0.001 0.000 0.373 127 W C -1.466 174.946 176.519 -0.180 0.000 1.205 127 W CA -0.843 56.401 57.345 -0.168 0.000 1.180 127 W CB 0.228 29.594 29.460 -0.156 0.000 1.477 127 W HN 0.488 nan 8.180 nan 0.000 0.581 128 S N 0.617 116.393 115.700 0.127 0.000 2.569 128 S HA 0.749 5.218 4.470 -0.001 0.000 0.280 128 S C -2.685 172.037 174.600 0.202 0.000 1.111 128 S CA -1.597 56.637 58.200 0.056 0.000 0.887 128 S CB 2.271 65.477 63.200 0.010 0.000 1.095 128 S HN 0.539 nan 8.310 nan 0.000 0.476 129 P HA 0.338 nan 4.420 nan 0.000 0.272 129 P C -2.769 174.597 177.300 0.109 0.000 1.240 129 P CA -1.239 62.009 63.100 0.247 0.000 0.791 129 P CB -1.107 30.723 31.700 0.217 0.000 0.978 130 P HA -0.039 nan 4.420 nan 0.000 0.268 130 P C 1.398 178.686 177.300 -0.019 0.000 1.208 130 P CA 0.450 63.558 63.100 0.013 0.000 0.777 130 P CB -0.096 31.592 31.700 -0.021 0.000 0.875 131 T N -0.212 114.337 114.554 -0.008 0.000 2.746 131 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 131 T C 1.650 176.332 174.700 -0.030 0.000 1.039 131 T CA 1.285 63.379 62.100 -0.011 0.000 1.142 131 T CB -1.011 67.857 68.868 -0.000 0.000 0.866 131 T HN 0.296 nan 8.240 nan 0.000 0.444 132 I N 2.827 123.376 120.570 -0.035 0.000 2.399 132 I HA -0.066 4.103 4.170 -0.001 0.000 0.254 132 I C 1.295 177.361 176.117 -0.085 0.000 1.146 132 I CA 1.031 62.310 61.300 -0.035 0.000 1.412 132 I CB -2.922 35.068 38.000 -0.017 0.000 1.076 132 I HN 0.416 nan 8.210 nan 0.000 0.432 133 T N 0.484 114.914 114.554 -0.206 0.000 2.728 133 T HA 0.216 4.566 4.350 -0.001 0.000 0.296 133 T C 0.134 174.713 174.700 -0.202 0.000 0.940 133 T CA -0.652 61.188 62.100 -0.433 0.000 1.013 133 T CB 1.523 69.737 68.868 -1.090 0.000 0.912 133 T HN 0.073 nan 8.240 nan 0.000 0.484 134 D N 3.708 124.107 120.400 -0.002 0.000 2.600 134 D HA 0.089 4.729 4.640 -0.001 0.000 0.226 134 D C 1.036 177.449 176.300 0.188 0.000 1.119 134 D CA -0.232 53.838 54.000 0.118 0.000 1.051 134 D CB 0.032 40.940 40.800 0.181 0.000 1.106 134 D HN 0.423 nan 8.370 nan 0.000 0.491 135 V N 3.370 123.352 119.914 0.112 0.000 2.788 135 V HA -0.202 3.917 4.120 -0.001 0.000 0.251 135 V C 2.518 178.680 176.094 0.114 0.000 1.068 135 V CA 1.383 63.768 62.300 0.142 0.000 1.090 135 V CB -0.301 31.593 31.823 0.118 0.000 0.710 135 V HN 0.532 nan 8.190 nan 0.000 0.467 136 K N 1.639 122.092 120.400 0.087 0.000 2.103 136 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 136 K C 1.854 178.501 176.600 0.079 0.000 1.048 136 K CA 2.109 58.437 56.287 0.068 0.000 0.930 136 K CB -0.797 31.732 32.500 0.048 0.000 0.716 136 K HN 0.571 nan 8.250 nan 0.000 0.444 137 T N -3.868 110.751 114.554 0.108 0.000 3.081 137 T HA 0.255 4.605 4.350 -0.001 0.000 0.255 137 T C 1.508 176.301 174.700 0.155 0.000 1.113 137 T CA 0.369 62.541 62.100 0.119 0.000 1.082 137 T CB 0.185 69.126 68.868 0.123 0.000 0.939 137 T HN 0.545 nan 8.240 nan 0.000 0.506 138 G N 0.264 109.165 108.800 0.168 0.000 2.175 138 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 138 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 138 G C 0.646 175.675 174.900 0.216 0.000 0.982 138 G CA 0.222 45.413 45.100 0.151 0.000 0.641 138 G HN 0.528 nan 8.290 nan 0.000 0.527 139 W N -0.103 121.251 121.300 0.090 0.000 2.381 139 W HA 0.349 5.008 4.660 -0.001 0.000 0.301 139 W C 0.303 176.882 176.519 0.100 0.000 1.205 139 W CA 0.867 58.267 57.345 0.092 0.000 1.285 139 W CB 0.074 29.588 29.460 0.090 0.000 1.133 139 W HN 0.165 nan 8.180 nan 0.000 0.521 140 F N 1.298 121.257 119.950 0.016 0.000 2.450 140 F HA 0.355 4.881 4.527 -0.001 0.000 0.332 140 F C 0.046 175.800 175.800 -0.076 0.000 1.093 140 F CA -0.190 57.753 58.000 -0.095 0.000 1.003 140 F CB 1.707 40.723 39.000 0.026 0.000 1.151 140 F HN -0.452 nan 8.300 nan 0.000 0.474 141 T N 7.225 121.791 114.554 0.019 0.000 2.841 141 T HA 0.565 4.914 4.350 -0.001 0.000 0.285 141 T C -0.823 173.941 174.700 0.108 0.000 0.991 141 T CA -0.740 61.371 62.100 0.020 0.000 0.966 141 T CB 0.429 69.216 68.868 -0.134 0.000 0.962 141 T HN 0.497 nan 8.240 nan 0.000 0.438 142 M N 3.539 123.235 119.600 0.160 0.000 2.528 142 M HA 0.513 4.993 4.480 -0.001 0.000 0.321 142 M C -0.334 175.908 176.300 -0.097 0.000 1.153 142 M CA -0.687 54.613 55.300 0.001 0.000 0.951 142 M CB 2.241 34.752 32.600 -0.148 0.000 1.705 142 M HN 0.691 nan 8.290 nan 0.000 0.451 143 E N 0.897 120.900 120.200 -0.330 0.000 2.227 143 E HA 0.598 4.948 4.350 -0.001 0.000 0.268 143 E C -1.850 174.510 176.600 -0.401 0.000 0.907 143 E CA -0.447 55.779 56.400 -0.290 0.000 0.786 143 E CB 2.394 32.011 29.700 -0.139 0.000 1.191 143 E HN 0.420 nan 8.360 nan 0.000 0.411 144 Y N 0.312 120.655 120.300 0.072 0.000 2.545 144 Y HA 0.409 4.958 4.550 -0.001 0.000 0.348 144 Y C -0.172 175.779 175.900 0.085 0.000 1.002 144 Y CA -0.857 57.338 58.100 0.157 0.000 1.039 144 Y CB 2.036 40.656 38.460 0.267 0.000 1.271 144 Y HN 0.377 nan 8.280 nan 0.000 0.467 145 E N 2.737 123.084 120.200 0.244 0.000 2.266 145 E HA 0.640 4.990 4.350 -0.001 0.000 0.268 145 E C -1.393 175.203 176.600 -0.006 0.000 0.879 145 E CA -0.887 55.560 56.400 0.078 0.000 0.762 145 E CB 2.589 32.232 29.700 -0.095 0.000 1.199 145 E HN 0.613 nan 8.360 nan 0.000 0.422 146 I N -0.352 120.207 120.570 -0.018 0.000 2.646 146 I HA 0.664 4.834 4.170 -0.001 0.000 0.299 146 I C -0.906 175.232 176.117 0.034 0.000 1.036 146 I CA -1.091 60.195 61.300 -0.024 0.000 1.074 146 I CB 1.892 39.820 38.000 -0.120 0.000 1.258 146 I HN 0.442 nan 8.210 nan 0.000 0.430 147 R N 5.558 126.012 120.500 -0.077 0.000 2.628 147 R HA 0.847 5.186 4.340 -0.001 0.000 0.288 147 R C -1.787 174.581 176.300 0.114 0.000 0.980 147 R CA -0.809 55.197 56.100 -0.156 0.000 0.891 147 R CB 1.886 31.759 30.300 -0.711 0.000 1.188 147 R HN 0.787 nan 8.270 nan 0.000 0.450 148 L N -0.677 120.735 121.223 0.315 0.000 2.409 148 L HA 0.778 5.118 4.340 -0.001 0.000 0.255 148 L C -1.116 175.950 176.870 0.326 0.000 1.027 148 L CA -0.933 54.151 54.840 0.406 0.000 0.834 148 L CB 2.194 44.422 42.059 0.282 0.000 1.426 148 L HN 0.973 nan 8.230 nan 0.000 0.411 149 K N -1.057 119.459 120.400 0.193 0.000 2.660 149 K HA 0.569 4.888 4.320 -0.001 0.000 0.285 149 K C -3.298 173.200 176.600 -0.171 0.000 0.997 149 K CA -1.341 54.930 56.287 -0.027 0.000 0.861 149 K CB 1.957 34.152 32.500 -0.509 0.000 1.469 149 K HN 0.470 nan 8.250 nan 0.000 0.395 150 P HA 0.057 nan 4.420 nan 0.000 0.275 150 P C -0.154 176.916 177.300 -0.383 0.000 1.228 150 P CA 0.013 62.741 63.100 -0.621 0.000 0.786 150 P CB 1.043 32.377 31.700 -0.609 0.000 0.927 151 E N 1.404 121.423 120.200 -0.301 0.000 2.070 151 E HA -0.222 4.128 4.350 -0.001 0.000 0.197 151 E C 0.744 177.219 176.600 -0.208 0.000 1.004 151 E CA 1.321 57.589 56.400 -0.220 0.000 0.805 151 E CB -0.022 29.590 29.700 -0.147 0.000 0.744 151 E HN 0.618 nan 8.360 nan 0.000 0.451 152 E N 0.753 120.839 120.200 -0.190 0.000 1.972 152 E HA 0.309 4.658 4.350 -0.001 0.000 0.292 152 E C -1.116 175.384 176.600 -0.167 0.000 1.193 152 E CA -0.447 55.863 56.400 -0.150 0.000 1.228 152 E CB 0.020 29.651 29.700 -0.114 0.000 1.167 152 E HN 0.194 nan 8.360 nan 0.000 0.479 153 A N 2.531 125.231 122.820 -0.200 0.000 2.599 153 A HA 0.312 4.631 4.320 -0.001 0.000 0.290 153 A C -0.161 177.289 177.584 -0.224 0.000 1.101 153 A CA -0.705 51.208 52.037 -0.206 0.000 0.674 153 A CB 1.515 20.365 19.000 -0.250 0.000 1.277 153 A HN 0.459 nan 8.150 nan 0.000 0.419 154 E N -0.418 119.670 120.200 -0.188 0.000 2.572 154 E HA 0.168 4.518 4.350 -0.001 0.000 0.220 154 E C 0.010 176.513 176.600 -0.162 0.000 0.945 154 E CA 0.182 56.485 56.400 -0.162 0.000 1.070 154 E CB 0.356 30.000 29.700 -0.094 0.000 1.090 154 E HN 0.604 nan 8.360 nan 0.000 0.506 155 E N -0.163 119.926 120.200 -0.185 0.000 2.248 155 E HA 0.220 4.569 4.350 -0.001 0.000 0.267 155 E C -1.434 175.079 176.600 -0.145 0.000 0.877 155 E CA -0.827 55.509 56.400 -0.107 0.000 0.759 155 E CB 0.872 30.549 29.700 -0.039 0.000 1.182 155 E HN -0.011 nan 8.360 nan 0.000 0.418 156 W N 2.085 123.331 121.300 -0.090 0.000 2.303 156 W HA 0.298 4.958 4.660 -0.000 0.000 0.334 156 W C 0.160 176.615 176.519 -0.107 0.000 1.197 156 W CA -0.454 56.822 57.345 -0.114 0.000 1.262 156 W CB 0.854 30.193 29.460 -0.201 0.000 1.153 156 W HN 0.260 nan 8.180 nan 0.000 0.596 157 E N 2.576 122.879 120.200 0.171 0.000 2.165 157 E HA 0.354 4.703 4.350 -0.001 0.000 0.266 157 E C -0.472 176.035 176.600 -0.156 0.000 0.889 157 E CA -0.676 55.718 56.400 -0.010 0.000 0.756 157 E CB 1.566 31.264 29.700 -0.003 0.000 1.131 157 E HN 0.186 nan 8.360 nan 0.000 0.411 158 I N 3.104 123.536 120.570 -0.231 0.000 2.437 158 I HA 0.291 4.461 4.170 -0.001 0.000 0.298 158 I C 0.066 175.965 176.117 -0.363 0.000 0.984 158 I CA -0.474 60.696 61.300 -0.217 0.000 1.214 158 I CB 0.995 38.953 38.000 -0.069 0.000 1.365 158 I HN 0.345 nan 8.210 nan 0.000 0.469 159 H N 5.415 124.497 119.070 0.020 0.000 2.689 159 H HA 0.263 4.819 4.556 -0.001 0.000 0.346 159 H C -1.152 174.131 175.328 -0.075 0.000 1.037 159 H CA -0.536 55.482 56.048 -0.050 0.000 1.234 159 H CB 2.271 31.889 29.762 -0.240 0.000 1.572 159 H HN 0.443 nan 8.280 nan 0.000 0.524 160 F N 3.290 123.251 119.950 0.020 0.000 2.424 160 F HA 0.162 4.688 4.527 -0.001 0.000 0.356 160 F C 1.182 176.992 175.800 0.017 0.000 1.110 160 F CA -0.292 57.733 58.000 0.042 0.000 1.161 160 F CB 1.036 40.093 39.000 0.095 0.000 1.115 160 F HN 0.511 nan 8.300 nan 0.000 0.507 161 T N 2.694 116.907 114.554 -0.568 0.000 3.105 161 T HA 0.465 4.814 4.350 -0.001 0.000 0.253 161 T C 1.107 175.589 174.700 -0.363 0.000 1.047 161 T CA 0.224 62.145 62.100 -0.298 0.000 0.944 161 T CB -0.661 68.235 68.868 0.045 0.000 1.016 161 T HN 1.236 nan 8.240 nan 0.000 0.544 162 G N 2.215 110.323 108.800 -1.154 0.000 2.583 162 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.292 162 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.292 162 G C 0.344 175.087 174.900 -0.263 0.000 1.203 162 G CA 0.540 45.242 45.100 -0.663 0.000 0.987 162 G HN 0.643 nan 8.290 nan 0.000 0.554 163 H N 1.367 120.479 119.070 0.072 0.000 2.548 163 H HA 0.204 4.759 4.556 -0.001 0.000 0.265 163 H C 1.123 176.600 175.328 0.248 0.000 0.969 163 H CA 0.400 56.545 56.048 0.163 0.000 1.155 163 H CB 0.189 30.015 29.762 0.106 0.000 1.394 163 H HN 0.240 nan 8.280 nan 0.000 0.570 164 Q N 0.871 120.836 119.800 0.275 0.000 2.364 164 Q HA 0.018 4.357 4.340 -0.001 0.000 0.267 164 Q C 0.868 176.827 176.000 -0.069 0.000 0.999 164 Q CA 0.445 56.325 55.803 0.127 0.000 0.886 164 Q CB 1.009 29.826 28.738 0.132 0.000 1.243 164 Q HN 0.368 nan 8.270 nan 0.000 0.415 165 T N -1.131 113.154 114.554 -0.449 0.000 3.186 165 T HA 0.261 4.610 4.350 -0.001 0.000 0.257 165 T C 0.082 173.688 174.700 -1.823 0.000 1.029 165 T CA -0.363 60.950 62.100 -1.310 0.000 0.916 165 T CB 0.048 68.356 68.868 -0.934 0.000 1.041 165 T HN 0.535 nan 8.240 nan 0.000 0.562 166 Q N 0.019 119.185 119.800 -1.057 0.000 2.462 166 Q HA 0.768 5.108 4.340 -0.001 0.000 0.285 166 Q C -1.706 174.321 176.000 0.044 0.000 1.035 166 Q CA -1.183 54.232 55.803 -0.648 0.000 0.799 166 Q CB 1.634 30.132 28.738 -0.399 0.000 1.452 166 Q HN 0.147 nan 8.270 nan 0.000 0.404 167 F N 0.037 120.068 119.950 0.135 0.000 2.641 167 F HA 0.554 5.081 4.527 -0.001 0.000 0.308 167 F C -1.616 174.388 175.800 0.341 0.000 1.105 167 F CA -0.622 57.544 58.000 0.277 0.000 0.964 167 F CB 2.356 41.563 39.000 0.345 0.000 1.294 167 F HN 0.545 nan 8.300 nan 0.000 0.442 168 K N 4.428 124.596 120.400 -0.387 0.000 2.339 168 K HA 0.615 4.934 4.320 -0.001 0.000 0.264 168 K C -1.401 174.851 176.600 -0.580 0.000 0.986 168 K CA -0.772 55.301 56.287 -0.355 0.000 0.866 168 K CB 2.058 34.225 32.500 -0.555 0.000 1.103 168 K HN 0.344 nan 8.250 nan 0.000 0.441 169 V N 4.612 124.363 119.914 -0.271 0.000 2.407 169 V HA 0.222 4.342 4.120 -0.001 0.000 0.278 169 V C 0.075 175.997 176.094 -0.288 0.000 1.037 169 V CA -0.231 61.984 62.300 -0.141 0.000 0.900 169 V CB 0.679 32.544 31.823 0.069 0.000 0.983 169 V HN 0.719 nan 8.190 nan 0.000 0.459 170 F N 1.467 121.406 119.950 -0.019 0.000 2.704 170 F HA 0.172 4.699 4.527 -0.001 0.000 0.304 170 F C 1.260 177.087 175.800 0.044 0.000 1.094 170 F CA -0.301 57.704 58.000 0.009 0.000 1.275 170 F CB 0.459 39.428 39.000 -0.053 0.000 1.073 170 F HN 0.643 nan 8.300 nan 0.000 0.586 171 D N 0.574 121.101 120.400 0.212 0.000 2.772 171 D HA 0.144 4.783 4.640 -0.001 0.000 0.272 171 D C -0.189 176.203 176.300 0.153 0.000 1.314 171 D CA 0.148 54.257 54.000 0.181 0.000 0.835 171 D CB -0.567 40.341 40.800 0.180 0.000 1.080 171 D HN 0.146 nan 8.370 nan 0.000 0.482 172 L N 0.857 122.134 121.223 0.091 0.000 2.349 172 L HA 0.243 4.582 4.340 -0.001 0.000 0.275 172 L C -0.126 176.898 176.870 0.257 0.000 1.115 172 L CA -1.075 53.795 54.840 0.050 0.000 0.820 172 L CB 0.646 42.538 42.059 -0.278 0.000 1.135 172 L HN 0.054 nan 8.230 nan 0.000 0.445 173 Y N 5.099 125.551 120.300 0.253 0.000 2.436 173 Y HA 0.224 4.773 4.550 -0.001 0.000 0.336 173 Y C -1.945 174.076 175.900 0.201 0.000 1.049 173 Y CA -2.817 55.404 58.100 0.201 0.000 1.294 173 Y CB 0.298 38.865 38.460 0.177 0.000 1.179 173 Y HN 0.365 nan 8.280 nan 0.000 0.520 174 P HA 0.224 nan 4.420 nan 0.000 0.266 174 P C 0.542 177.712 177.300 -0.217 0.000 1.195 174 P CA 1.507 64.540 63.100 -0.112 0.000 0.768 174 P CB 0.745 32.374 31.700 -0.118 0.000 0.838 175 G N 0.765 109.510 108.800 -0.091 0.000 2.254 175 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.225 175 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.225 175 G C 0.127 174.991 174.900 -0.060 0.000 1.003 175 G CA -0.315 44.726 45.100 -0.097 0.000 0.622 175 G HN 0.574 nan 8.290 nan 0.000 0.507 176 Q N 0.016 119.797 119.800 -0.032 0.000 2.195 176 Q HA 0.610 4.949 4.340 -0.001 0.000 0.250 176 Q C -0.207 175.759 176.000 -0.057 0.000 0.988 176 Q CA -0.695 55.058 55.803 -0.084 0.000 0.911 176 Q CB 1.612 30.231 28.738 -0.197 0.000 1.258 176 Q HN 0.253 nan 8.270 nan 0.000 0.475 177 K N 0.889 121.204 120.400 -0.141 0.000 2.156 177 K HA 0.332 4.652 4.320 -0.001 0.000 0.271 177 K C -1.605 174.877 176.600 -0.197 0.000 0.995 177 K CA -0.218 56.029 56.287 -0.067 0.000 0.890 177 K CB 0.661 33.128 32.500 -0.056 0.000 1.073 177 K HN 0.431 nan 8.250 nan 0.000 0.454 178 Y N 2.945 123.247 120.300 0.003 0.000 2.468 178 Y HA 0.383 4.933 4.550 -0.001 0.000 0.342 178 Y C -0.363 175.546 175.900 0.013 0.000 1.021 178 Y CA -0.904 57.199 58.100 0.004 0.000 1.079 178 Y CB 1.655 40.139 38.460 0.040 0.000 1.226 178 Y HN 0.293 nan 8.280 nan 0.000 0.460 179 L N 4.313 125.627 121.223 0.153 0.000 2.307 179 L HA 0.768 5.107 4.340 -0.001 0.000 0.284 179 L C -0.759 176.270 176.870 0.265 0.000 1.023 179 L CA -1.121 53.805 54.840 0.144 0.000 0.810 179 L CB 1.571 43.659 42.059 0.047 0.000 1.231 179 L HN 0.426 nan 8.230 nan 0.000 0.423 180 V N 2.541 122.593 119.914 0.229 0.000 2.760 180 V HA 0.589 4.708 4.120 -0.001 0.000 0.309 180 V C -1.033 175.117 176.094 0.094 0.000 1.077 180 V CA -0.178 62.244 62.300 0.203 0.000 0.910 180 V CB 2.221 34.141 31.823 0.161 0.000 1.008 180 V HN 0.916 nan 8.190 nan 0.000 0.424 181 Q N 2.746 122.531 119.800 -0.026 0.000 2.451 181 Q HA 0.818 5.157 4.340 -0.001 0.000 0.281 181 Q C -0.948 175.059 176.000 0.012 0.000 1.099 181 Q CA -0.722 55.039 55.803 -0.070 0.000 0.806 181 Q CB 2.793 31.367 28.738 -0.272 0.000 1.419 181 Q HN 1.032 nan 8.270 nan 0.000 0.427 182 T N -1.486 113.137 114.554 0.115 0.000 2.883 182 T HA 0.838 5.188 4.350 -0.001 0.000 0.301 182 T C -0.950 173.767 174.700 0.027 0.000 1.158 182 T CA -1.041 61.059 62.100 0.001 0.000 1.007 182 T CB 2.061 70.592 68.868 -0.561 0.000 1.186 182 T HN 0.800 nan 8.240 nan 0.000 0.499 183 R N -0.708 119.691 120.500 -0.169 0.000 2.764 183 R HA 0.883 5.222 4.340 -0.001 0.000 0.270 183 R C -1.093 175.292 176.300 0.142 0.000 1.014 183 R CA -1.133 54.835 56.100 -0.220 0.000 0.904 183 R CB 1.032 30.794 30.300 -0.897 0.000 1.236 183 R HN 1.110 nan 8.270 nan 0.000 0.466 184 C N -0.738 118.696 119.300 0.223 0.000 2.994 184 C HA 0.862 5.321 4.460 -0.001 0.000 0.304 184 C C -1.012 173.940 174.990 -0.064 0.000 1.273 184 C CA -0.953 58.139 59.018 0.122 0.000 1.537 184 C CB 1.836 29.558 27.740 -0.030 0.000 2.001 184 C HN 1.053 nan 8.230 nan 0.000 0.471 185 K N 1.111 121.257 120.400 -0.423 0.000 2.502 185 K HA 0.726 5.045 4.320 -0.001 0.000 0.257 185 K C -2.997 173.394 176.600 -0.348 0.000 0.938 185 K CA -1.155 54.766 56.287 -0.610 0.000 0.819 185 K CB 2.652 34.275 32.500 -1.462 0.000 1.333 185 K HN 0.502 nan 8.250 nan 0.000 0.434 186 P HA 0.073 nan 4.420 nan 0.000 0.279 186 P C -0.361 176.763 177.300 -0.294 0.000 1.282 186 P CA -0.198 62.773 63.100 -0.214 0.000 0.788 186 P CB 0.584 32.103 31.700 -0.301 0.000 1.139 187 D N -0.882 119.334 120.400 -0.308 0.000 2.178 187 D HA -0.201 4.438 4.640 -0.001 0.000 0.201 187 D C 0.602 176.607 176.300 -0.492 0.000 0.980 187 D CA 2.025 55.805 54.000 -0.366 0.000 0.842 187 D CB -0.263 40.307 40.800 -0.383 0.000 0.948 187 D HN 0.501 nan 8.370 nan 0.000 0.472 188 H N -2.027 116.931 119.070 -0.186 0.000 3.078 188 H HA 0.442 4.998 4.556 -0.001 0.000 0.263 188 H C 0.902 176.104 175.328 -0.209 0.000 1.177 188 H CA -0.166 55.788 56.048 -0.156 0.000 1.128 188 H CB 1.349 31.099 29.762 -0.020 0.000 1.623 188 H HN 0.133 nan 8.280 nan 0.000 0.592 189 G N -0.480 108.222 108.800 -0.164 0.000 2.945 189 G HA2 0.235 4.194 3.960 -0.001 0.000 0.156 189 G HA3 0.235 4.194 3.960 -0.001 0.000 0.156 189 G C -0.958 173.701 174.900 -0.401 0.000 1.375 189 G CA -0.411 44.556 45.100 -0.223 0.000 1.039 189 G HN 0.107 nan 8.290 nan 0.000 0.586 190 Y N -1.461 118.779 120.300 -0.101 0.000 2.419 190 Y HA 0.451 5.001 4.550 -0.001 0.000 0.328 190 Y C -0.269 175.551 175.900 -0.134 0.000 1.162 190 Y CA -0.734 57.316 58.100 -0.083 0.000 1.174 190 Y CB 1.201 39.665 38.460 0.005 0.000 1.228 190 Y HN 0.429 nan 8.280 nan 0.000 0.473 191 W N 1.990 123.339 121.300 0.081 0.000 2.190 191 W HA 0.313 4.972 4.660 -0.000 0.000 0.330 191 W C 0.540 177.026 176.519 -0.056 0.000 1.299 191 W CA -0.158 57.159 57.345 -0.047 0.000 1.215 191 W CB 0.708 30.081 29.460 -0.145 0.000 1.147 191 W HN 0.571 nan 8.180 nan 0.000 0.563 192 S N 2.866 118.676 115.700 0.184 0.000 2.641 192 S HA 0.503 4.972 4.470 -0.001 0.000 0.261 192 S C 0.313 174.891 174.600 -0.037 0.000 1.257 192 S CA -0.829 57.412 58.200 0.067 0.000 0.983 192 S CB 0.684 63.913 63.200 0.048 0.000 0.990 192 S HN 0.509 nan 8.310 nan 0.000 0.572 193 R N -0.954 119.521 120.500 -0.041 0.000 2.726 193 R HA 0.194 4.534 4.340 -0.001 0.000 0.272 193 R C -0.701 175.526 176.300 -0.122 0.000 1.097 193 R CA -0.289 55.769 56.100 -0.070 0.000 1.198 193 R CB 0.292 30.596 30.300 0.007 0.000 1.114 193 R HN 0.649 nan 8.270 nan 0.000 0.550 194 W N 0.974 122.232 121.300 -0.071 0.000 2.218 194 W HA 0.076 4.736 4.660 -0.000 0.000 0.326 194 W C 0.920 177.389 176.519 -0.082 0.000 1.276 194 W CA -0.168 57.106 57.345 -0.118 0.000 1.210 194 W CB 0.626 29.959 29.460 -0.211 0.000 1.143 194 W HN 0.594 nan 8.180 nan 0.000 0.563 195 S N 1.850 117.653 115.700 0.171 0.000 2.617 195 S HA 0.049 4.518 4.470 -0.001 0.000 0.255 195 S C 0.122 174.774 174.600 0.086 0.000 1.318 195 S CA -0.681 57.576 58.200 0.094 0.000 0.978 195 S CB 0.527 63.760 63.200 0.055 0.000 0.961 195 S HN 0.623 nan 8.310 nan 0.000 0.582 196 Q N 0.517 120.354 119.800 0.061 0.000 2.354 196 Q HA 0.138 4.478 4.340 -0.001 0.000 0.244 196 Q C -0.321 175.710 176.000 0.053 0.000 0.969 196 Q CA -0.193 55.643 55.803 0.054 0.000 0.885 196 Q CB 0.481 29.247 28.738 0.046 0.000 1.241 196 Q HN 0.718 nan 8.270 nan 0.000 0.461 197 E N 1.049 121.283 120.200 0.057 0.000 2.373 197 E HA 0.165 4.515 4.350 -0.001 0.000 0.267 197 E C -0.759 175.885 176.600 0.072 0.000 1.032 197 E CA 0.017 56.462 56.400 0.075 0.000 0.889 197 E CB 0.989 30.754 29.700 0.108 0.000 0.984 197 E HN 0.370 nan 8.360 nan 0.000 0.425 198 S N 0.993 116.742 115.700 0.082 0.000 2.600 198 S HA 0.523 4.992 4.470 -0.001 0.000 0.300 198 S C -0.623 174.030 174.600 0.089 0.000 1.087 198 S CA -0.816 57.429 58.200 0.076 0.000 0.965 198 S CB 1.954 65.199 63.200 0.075 0.000 1.089 198 S HN 0.369 nan 8.310 nan 0.000 0.496 199 S N 0.530 116.275 115.700 0.076 0.000 2.600 199 S HA 0.859 5.329 4.470 -0.001 0.000 0.300 199 S C -1.268 173.382 174.600 0.083 0.000 1.087 199 S CA -0.626 57.623 58.200 0.080 0.000 0.965 199 S CB 1.889 65.121 63.200 0.053 0.000 1.089 199 S HN 0.569 nan 8.310 nan 0.000 0.496 200 V N 1.560 121.537 119.914 0.105 0.000 3.077 200 V HA 0.468 4.588 4.120 -0.001 0.000 0.299 200 V C -1.918 174.251 176.094 0.124 0.000 1.276 200 V CA -0.562 61.798 62.300 0.101 0.000 0.993 200 V CB 2.339 34.224 31.823 0.103 0.000 1.076 200 V HN 0.945 nan 8.190 nan 0.000 0.434 201 E N 5.638 125.892 120.200 0.089 0.000 2.114 201 E HA 0.455 4.805 4.350 -0.001 0.000 0.266 201 E C -0.585 176.068 176.600 0.087 0.000 0.896 201 E CA -0.769 55.682 56.400 0.085 0.000 0.750 201 E CB 1.481 31.203 29.700 0.038 0.000 1.121 201 E HN 0.562 nan 8.360 nan 0.000 0.413 202 M N 4.183 123.867 119.600 0.141 0.000 2.252 202 M HA 0.106 4.585 4.480 -0.001 0.000 0.329 202 M C -1.707 174.617 176.300 0.039 0.000 1.101 202 M CA -1.793 53.564 55.300 0.095 0.000 1.117 202 M CB -0.801 31.891 32.600 0.153 0.000 1.563 202 M HN 0.386 nan 8.290 nan 0.000 0.445 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 203 P CB 0.000 31.689 31.700 -0.018 0.000 0.726