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 1h6r_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFIVTTG DATA SEQUENCE KLPVPWPTLV TTFXXXLQCF ARYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHcVY DATA SEQUENCE IVADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE cYQSALSKDP NEKRDHMVLL EFVTAAGITH G 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.516 174.600 -0.139 0.000 1.055 2 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 2 S CB 0.000 63.102 63.200 -0.163 0.000 0.593 3 K N 0.883 121.225 120.400 -0.097 0.000 2.318 3 K HA 0.783 5.102 4.320 -0.001 0.000 0.249 3 K C 0.817 177.392 176.600 -0.042 0.000 0.942 3 K CA 0.691 56.933 56.287 -0.074 0.000 0.808 3 K CB 1.127 33.595 32.500 -0.053 0.000 1.189 3 K HN 1.022 nan 8.250 nan 0.000 0.428 4 G N 3.026 111.821 108.800 -0.008 0.000 2.634 4 G HA2 -0.452 3.508 3.960 -0.001 0.000 0.309 4 G HA3 -0.452 3.508 3.960 -0.001 0.000 0.309 4 G C 0.769 175.760 174.900 0.151 0.000 1.265 4 G CA 0.856 45.983 45.100 0.044 0.000 0.998 4 G HN 0.887 nan 8.290 nan 0.000 0.551 5 E N 0.179 120.428 120.200 0.082 0.000 2.267 5 E HA -0.119 4.230 4.350 -0.001 0.000 0.197 5 E C 1.822 178.536 176.600 0.189 0.000 0.998 5 E CA 1.632 58.116 56.400 0.139 0.000 0.830 5 E CB -0.197 29.506 29.700 0.004 0.000 0.751 5 E HN 0.571 nan 8.360 nan 0.000 0.491 6 E N 0.903 121.151 120.200 0.081 0.000 2.265 6 E HA -0.114 4.235 4.350 -0.001 0.000 0.196 6 E C 2.049 178.640 176.600 -0.015 0.000 0.996 6 E CA 0.710 57.126 56.400 0.026 0.000 0.832 6 E CB -0.089 29.597 29.700 -0.024 0.000 0.756 6 E HN 0.490 nan 8.360 nan 0.000 0.491 7 L N -0.653 120.534 121.223 -0.060 0.000 2.552 7 L HA -0.012 4.327 4.340 -0.001 0.000 0.227 7 L C 1.064 177.693 176.870 -0.402 0.000 1.146 7 L CA 0.359 54.983 54.840 -0.360 0.000 0.858 7 L CB -0.081 41.521 42.059 -0.760 0.000 0.969 7 L HN -0.000 nan 8.230 nan 0.000 0.451 8 F N -1.767 118.212 119.950 0.049 0.000 2.683 8 F HA 0.067 4.594 4.527 -0.001 0.000 0.306 8 F C 2.196 178.062 175.800 0.111 0.000 1.102 8 F CA 0.098 58.170 58.000 0.120 0.000 1.244 8 F CB -0.302 38.735 39.000 0.061 0.000 1.029 8 F HN -0.014 nan 8.300 nan 0.000 0.545 9 T N -2.554 112.110 114.554 0.183 0.000 2.962 9 T HA 0.156 4.506 4.350 -0.001 0.000 0.270 9 T C 1.281 176.059 174.700 0.131 0.000 1.088 9 T CA 0.965 63.145 62.100 0.132 0.000 1.127 9 T CB -0.283 68.629 68.868 0.073 0.000 0.883 9 T HN 0.217 nan 8.240 nan 0.000 0.493 10 G N 0.355 109.234 108.800 0.132 0.000 3.107 10 G HA2 0.565 4.524 3.960 -0.001 0.000 0.232 10 G HA3 0.565 4.524 3.960 -0.001 0.000 0.232 10 G C -1.104 173.897 174.900 0.168 0.000 1.339 10 G CA -0.772 44.405 45.100 0.129 0.000 1.033 10 G HN 0.215 nan 8.290 nan 0.000 0.567 11 V N 0.328 120.320 119.914 0.129 0.000 2.488 11 V HA 0.351 4.471 4.120 -0.001 0.000 0.277 11 V C -0.053 176.103 176.094 0.103 0.000 1.046 11 V CA -0.275 62.092 62.300 0.113 0.000 0.986 11 V CB 1.017 32.876 31.823 0.060 0.000 0.989 11 V HN 0.361 nan 8.190 nan 0.000 0.475 12 V N 7.850 127.843 119.914 0.132 0.000 2.417 12 V HA 0.378 4.497 4.120 -0.001 0.000 0.291 12 V C -2.341 173.771 176.094 0.029 0.000 1.024 12 V CA -2.110 60.277 62.300 0.144 0.000 0.861 12 V CB 1.911 33.942 31.823 0.346 0.000 0.985 12 V HN 0.735 nan 8.190 nan 0.000 0.436 13 P HA 0.359 nan 4.420 nan 0.000 0.271 13 P C -0.761 176.503 177.300 -0.059 0.000 1.216 13 P CA 0.119 63.195 63.100 -0.039 0.000 0.776 13 P CB 0.580 32.269 31.700 -0.018 0.000 0.881 14 I N 2.880 123.385 120.570 -0.109 0.000 2.569 14 I HA 0.453 4.623 4.170 -0.001 0.000 0.296 14 I C -0.613 175.444 176.117 -0.100 0.000 1.028 14 I CA -1.017 60.222 61.300 -0.102 0.000 1.082 14 I CB 1.962 39.869 38.000 -0.154 0.000 1.264 14 I HN 0.148 nan 8.210 nan 0.000 0.429 15 L N 7.444 128.628 121.223 -0.065 0.000 2.385 15 L HA 0.722 5.061 4.340 -0.001 0.000 0.273 15 L C -1.312 175.555 176.870 -0.006 0.000 0.990 15 L CA -0.423 54.386 54.840 -0.053 0.000 0.821 15 L CB 1.907 43.944 42.059 -0.037 0.000 1.279 15 L HN 0.319 nan 8.230 nan 0.000 0.412 16 V N 4.080 124.000 119.914 0.011 0.000 2.540 16 V HA 0.677 4.797 4.120 -0.001 0.000 0.302 16 V C -0.773 175.391 176.094 0.117 0.000 1.035 16 V CA -0.594 61.774 62.300 0.113 0.000 0.873 16 V CB 1.790 33.758 31.823 0.241 0.000 0.992 16 V HN 0.729 nan 8.190 nan 0.000 0.428 17 E N 4.196 124.478 120.200 0.138 0.000 2.246 17 E HA 0.574 4.923 4.350 -0.001 0.000 0.266 17 E C -1.360 175.332 176.600 0.154 0.000 0.880 17 E CA -0.476 55.998 56.400 0.123 0.000 0.762 17 E CB 3.162 32.904 29.700 0.071 0.000 1.180 17 E HN 0.627 nan 8.360 nan 0.000 0.416 18 L N 2.380 123.708 121.223 0.175 0.000 2.410 18 L HA 0.496 4.836 4.340 -0.001 0.000 0.270 18 L C -1.316 175.548 176.870 -0.010 0.000 0.983 18 L CA -0.572 54.351 54.840 0.138 0.000 0.822 18 L CB 1.639 43.893 42.059 0.325 0.000 1.285 18 L HN 0.226 nan 8.230 nan 0.000 0.409 19 D N 3.980 124.316 120.400 -0.107 0.000 2.344 19 D HA 0.620 5.259 4.640 -0.001 0.000 0.239 19 D C -0.311 175.751 176.300 -0.396 0.000 1.064 19 D CA 0.013 53.882 54.000 -0.220 0.000 0.829 19 D CB 2.183 42.905 40.800 -0.129 0.000 1.129 19 D HN 0.744 nan 8.370 nan 0.000 0.506 20 G N 0.678 109.000 108.800 -0.797 0.000 2.533 20 G HA2 0.502 4.461 3.960 -0.001 0.000 0.304 20 G HA3 0.502 4.461 3.960 -0.001 0.000 0.304 20 G C -1.441 173.028 174.900 -0.717 0.000 1.263 20 G CA -0.487 44.023 45.100 -0.983 0.000 0.964 20 G HN 0.282 nan 8.290 nan 0.000 0.479 21 D N 0.132 120.350 120.400 -0.303 0.000 2.616 21 D HA 0.374 5.013 4.640 -0.001 0.000 0.238 21 D C -1.328 175.012 176.300 0.066 0.000 1.354 21 D CA -0.238 53.732 54.000 -0.050 0.000 0.970 21 D CB 1.860 42.625 40.800 -0.059 0.000 1.369 21 D HN 0.196 nan 8.370 nan 0.000 0.585 22 V N 4.569 124.595 119.914 0.188 0.000 2.407 22 V HA 0.330 4.450 4.120 -0.001 0.000 0.291 22 V C 0.347 176.557 176.094 0.194 0.000 1.018 22 V CA -0.773 61.614 62.300 0.145 0.000 0.842 22 V CB 1.212 33.037 31.823 0.003 0.000 0.996 22 V HN 0.685 nan 8.190 nan 0.000 0.426 23 N N 4.075 122.891 118.700 0.194 0.000 2.708 23 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 23 N C 1.159 176.660 175.510 -0.015 0.000 1.097 23 N CA 1.885 55.027 53.050 0.152 0.000 0.710 23 N CB -1.018 37.612 38.487 0.238 0.000 1.032 23 N HN 1.445 nan 8.380 nan 0.000 0.551 24 G N -2.282 106.503 108.800 -0.025 0.000 2.225 24 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.254 24 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.254 24 G C -0.135 174.665 174.900 -0.166 0.000 0.988 24 G CA 0.364 45.393 45.100 -0.119 0.000 0.625 24 G HN 0.696 nan 8.290 nan 0.000 0.527 25 H N 1.931 121.036 119.070 0.059 0.000 2.864 25 H HA 0.489 5.045 4.556 -0.001 0.000 0.281 25 H C 0.595 176.021 175.328 0.164 0.000 1.093 25 H CA 0.140 56.235 56.048 0.078 0.000 1.453 25 H CB 0.645 30.430 29.762 0.038 0.000 1.462 25 H HN 0.208 nan 8.280 nan 0.000 0.480 26 K N 4.395 124.918 120.400 0.206 0.000 2.143 26 K HA 0.409 4.729 4.320 -0.001 0.000 0.272 26 K C -0.698 176.066 176.600 0.273 0.000 1.001 26 K CA -0.554 55.822 56.287 0.149 0.000 0.915 26 K CB 1.417 33.940 32.500 0.039 0.000 1.047 26 K HN 0.528 nan 8.250 nan 0.000 0.458 27 F N -2.573 117.370 119.950 -0.012 0.000 2.741 27 F HA 0.515 5.042 4.527 -0.001 0.000 0.311 27 F C -1.184 174.616 175.800 0.001 0.000 1.149 27 F CA -0.978 57.014 58.000 -0.012 0.000 0.930 27 F CB 1.418 40.390 39.000 -0.046 0.000 1.312 27 F HN 0.257 nan 8.300 nan 0.000 0.450 28 S N 0.830 116.606 115.700 0.127 0.000 2.549 28 S HA 0.860 5.330 4.470 -0.001 0.000 0.280 28 S C -1.518 173.217 174.600 0.224 0.000 1.109 28 S CA -0.744 57.488 58.200 0.054 0.000 0.905 28 S CB 2.255 65.477 63.200 0.037 0.000 1.081 28 S HN 0.652 nan 8.310 nan 0.000 0.477 29 V N 1.662 121.719 119.914 0.238 0.000 2.841 29 V HA 0.723 4.843 4.120 -0.001 0.000 0.310 29 V C -0.472 175.762 176.094 0.234 0.000 1.090 29 V CA -0.605 61.888 62.300 0.321 0.000 0.930 29 V CB 2.153 34.275 31.823 0.499 0.000 1.014 29 V HN 0.786 nan 8.190 nan 0.000 0.425 30 S N 2.149 117.968 115.700 0.198 0.000 2.502 30 S HA 0.863 5.332 4.470 -0.001 0.000 0.304 30 S C -0.173 174.460 174.600 0.054 0.000 1.097 30 S CA -0.011 58.255 58.200 0.110 0.000 1.045 30 S CB 1.437 64.675 63.200 0.065 0.000 1.019 30 S HN 1.207 nan 8.310 nan 0.000 0.481 31 G N 2.583 111.355 108.800 -0.046 0.000 2.524 31 G HA2 0.688 4.648 3.960 -0.001 0.000 0.310 31 G HA3 0.688 4.648 3.960 -0.001 0.000 0.310 31 G C -1.598 173.106 174.900 -0.327 0.000 1.279 31 G CA -0.571 44.294 45.100 -0.391 0.000 0.974 31 G HN 0.641 nan 8.290 nan 0.000 0.484 32 E N -0.468 119.488 120.200 -0.407 0.000 2.356 32 E HA 0.675 5.025 4.350 -0.001 0.000 0.275 32 E C -0.047 176.369 176.600 -0.306 0.000 0.904 32 E CA -0.637 55.599 56.400 -0.273 0.000 0.757 32 E CB 2.713 32.303 29.700 -0.184 0.000 1.232 32 E HN 0.930 nan 8.360 nan 0.000 0.442 33 G N 1.497 110.152 108.800 -0.240 0.000 2.441 33 G HA2 0.333 4.292 3.960 -0.001 0.000 0.225 33 G HA3 0.333 4.292 3.960 -0.001 0.000 0.225 33 G C -1.641 173.135 174.900 -0.208 0.000 1.200 33 G CA -0.550 44.410 45.100 -0.233 0.000 0.947 33 G HN 0.570 nan 8.290 nan 0.000 0.484 34 E N -1.357 118.699 120.200 -0.240 0.000 2.412 34 E HA 0.619 4.969 4.350 -0.001 0.000 0.279 34 E C -0.588 175.775 176.600 -0.396 0.000 0.984 34 E CA -0.883 55.364 56.400 -0.255 0.000 0.788 34 E CB 1.817 31.425 29.700 -0.153 0.000 1.277 34 E HN 1.249 nan 8.360 nan 0.000 0.455 35 G N 0.393 108.858 108.800 -0.558 0.000 2.524 35 G HA2 0.478 4.438 3.960 -0.001 0.000 0.310 35 G HA3 0.478 4.438 3.960 -0.001 0.000 0.310 35 G C -1.572 173.230 174.900 -0.164 0.000 1.279 35 G CA -0.476 44.136 45.100 -0.813 0.000 0.974 35 G HN 0.437 nan 8.290 nan 0.000 0.484 36 D N 1.216 121.659 120.400 0.073 0.000 2.375 36 D HA 0.436 5.076 4.640 -0.001 0.000 0.259 36 D C 1.142 177.666 176.300 0.374 0.000 1.235 36 D CA -0.153 54.014 54.000 0.278 0.000 0.924 36 D CB 1.289 42.240 40.800 0.252 0.000 1.143 36 D HN 0.368 nan 8.370 nan 0.000 0.529 37 A N 2.168 125.283 122.820 0.492 0.000 2.070 37 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 37 A C 1.961 179.658 177.584 0.189 0.000 1.159 37 A CA 1.428 53.683 52.037 0.363 0.000 0.656 37 A CB -0.294 18.891 19.000 0.308 0.000 0.800 37 A HN 0.519 nan 8.150 nan 0.000 0.453 38 T N -1.365 113.265 114.554 0.125 0.000 2.849 38 T HA -0.144 4.205 4.350 -0.001 0.000 0.270 38 T C 0.929 175.430 174.700 -0.331 0.000 1.066 38 T CA 1.700 63.718 62.100 -0.136 0.000 1.130 38 T CB -0.368 68.349 68.868 -0.252 0.000 0.864 38 T HN 0.688 nan 8.240 nan 0.000 0.481 39 Y N -0.374 120.022 120.300 0.162 0.000 2.531 39 Y HA 0.442 4.992 4.550 -0.001 0.000 0.249 39 Y C 1.669 177.712 175.900 0.237 0.000 1.168 39 Y CA -0.551 57.659 58.100 0.185 0.000 1.226 39 Y CB 0.207 38.795 38.460 0.213 0.000 1.177 39 Y HN 0.205 nan 8.280 nan 0.000 0.527 40 G N 1.477 110.445 108.800 0.280 0.000 2.225 40 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.267 40 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.267 40 G C 0.170 175.180 174.900 0.183 0.000 1.024 40 G CA 0.476 45.711 45.100 0.226 0.000 0.784 40 G HN 0.362 nan 8.290 nan 0.000 0.507 41 K N -0.119 120.362 120.400 0.135 0.000 2.185 41 K HA 0.724 5.044 4.320 -0.001 0.000 0.269 41 K C -0.076 176.385 176.600 -0.232 0.000 0.987 41 K CA -0.892 55.271 56.287 -0.207 0.000 0.865 41 K CB 0.582 32.992 32.500 -0.150 0.000 1.090 41 K HN 0.167 nan 8.250 nan 0.000 0.450 42 L N 2.788 123.808 121.223 -0.338 0.000 2.365 42 L HA 0.412 4.751 4.340 -0.001 0.000 0.273 42 L C -0.456 176.244 176.870 -0.284 0.000 1.000 42 L CA -0.804 53.857 54.840 -0.297 0.000 0.819 42 L CB 2.259 44.207 42.059 -0.185 0.000 1.284 42 L HN 0.674 nan 8.230 nan 0.000 0.418 43 T N 4.430 118.828 114.554 -0.259 0.000 2.881 43 T HA 0.745 5.095 4.350 -0.001 0.000 0.291 43 T C -1.071 173.488 174.700 -0.236 0.000 0.990 43 T CA -0.233 61.738 62.100 -0.216 0.000 0.976 43 T CB 0.516 69.273 68.868 -0.186 0.000 0.970 43 T HN 0.378 nan 8.240 nan 0.000 0.438 44 L N 3.632 124.707 121.223 -0.247 0.000 2.424 44 L HA 0.668 5.008 4.340 -0.001 0.000 0.258 44 L C -0.690 175.890 176.870 -0.484 0.000 0.995 44 L CA -1.048 53.536 54.840 -0.425 0.000 0.821 44 L CB 2.675 44.395 42.059 -0.564 0.000 1.383 44 L HN 0.483 nan 8.230 nan 0.000 0.410 45 K N 1.756 121.789 120.400 -0.612 0.000 2.426 45 K HA 0.614 4.934 4.320 -0.001 0.000 0.254 45 K C -1.812 174.405 176.600 -0.639 0.000 0.936 45 K CA -0.407 55.613 56.287 -0.445 0.000 0.801 45 K CB 1.225 33.586 32.500 -0.231 0.000 1.139 45 K HN 0.323 nan 8.250 nan 0.000 0.424 46 F N 4.764 124.585 119.950 -0.215 0.000 2.443 46 F HA 0.529 5.056 4.527 -0.000 0.000 0.335 46 F C 0.117 175.890 175.800 -0.045 0.000 1.104 46 F CA -0.787 57.087 58.000 -0.210 0.000 1.013 46 F CB 1.350 40.132 39.000 -0.364 0.000 1.136 46 F HN 0.216 nan 8.300 nan 0.000 0.470 47 I N 2.818 123.551 120.570 0.272 0.000 2.582 47 I HA 0.334 4.503 4.170 -0.001 0.000 0.292 47 I C -0.976 175.374 176.117 0.388 0.000 1.066 47 I CA -1.229 60.259 61.300 0.313 0.000 1.053 47 I CB 2.218 40.303 38.000 0.143 0.000 1.241 47 I HN 0.153 nan 8.210 nan 0.000 0.421 48 V N 4.336 124.506 119.914 0.426 0.000 2.470 48 V HA 0.047 4.167 4.120 -0.001 0.000 0.276 48 V C 1.238 177.454 176.094 0.202 0.000 1.040 48 V CA 0.240 62.723 62.300 0.305 0.000 1.008 48 V CB 0.697 32.648 31.823 0.214 0.000 0.990 48 V HN 1.012 nan 8.190 nan 0.000 0.477 49 T N 0.473 115.133 114.554 0.176 0.000 3.010 49 T HA 0.078 4.428 4.350 -0.001 0.000 0.252 49 T C 0.746 175.505 174.700 0.098 0.000 1.047 49 T CA 0.692 62.863 62.100 0.118 0.000 1.140 49 T CB 0.187 69.113 68.868 0.098 0.000 0.885 49 T HN 0.750 nan 8.240 nan 0.000 0.464 50 T N -1.434 113.189 114.554 0.114 0.000 2.909 50 T HA 0.639 4.988 4.350 -0.001 0.000 0.299 50 T C 0.376 175.152 174.700 0.126 0.000 1.073 50 T CA -0.135 62.022 62.100 0.095 0.000 0.999 50 T CB 1.612 70.522 68.868 0.069 0.000 1.098 50 T HN 1.205 nan 8.240 nan 0.000 0.477 51 G N 2.015 110.875 108.800 0.100 0.000 2.750 51 G HA2 0.013 3.972 3.960 -0.001 0.000 0.228 51 G HA3 0.013 3.972 3.960 -0.001 0.000 0.228 51 G C -1.152 173.792 174.900 0.073 0.000 1.367 51 G CA -0.685 44.479 45.100 0.107 0.000 0.871 51 G HN 0.883 nan 8.290 nan 0.000 0.560 52 K N -0.511 119.909 120.400 0.033 0.000 2.221 52 K HA 0.555 4.874 4.320 -0.001 0.000 0.258 52 K C -0.241 176.242 176.600 -0.194 0.000 0.944 52 K CA -1.101 55.151 56.287 -0.059 0.000 0.823 52 K CB 2.215 34.677 32.500 -0.064 0.000 1.113 52 K HN 0.559 nan 8.250 nan 0.000 0.431 53 L N 6.149 127.180 121.223 -0.320 0.000 2.456 53 L HA 0.106 4.446 4.340 -0.001 0.000 0.277 53 L C -1.368 175.193 176.870 -0.515 0.000 1.124 53 L CA -0.828 53.630 54.840 -0.636 0.000 0.880 53 L CB 0.458 42.086 42.059 -0.720 0.000 1.192 53 L HN 0.455 nan 8.230 nan 0.000 0.463 54 P HA 0.010 nan 4.420 nan 0.000 0.245 54 P C -0.252 176.763 177.300 -0.475 0.000 1.206 54 P CA 0.451 63.280 63.100 -0.451 0.000 0.781 54 P CB 0.223 31.640 31.700 -0.472 0.000 0.994 55 V N -4.875 114.705 119.914 -0.556 0.000 3.102 55 V HA 0.704 4.824 4.120 -0.001 0.000 0.312 55 V C -3.221 172.639 176.094 -0.391 0.000 1.135 55 V CA -3.353 58.602 62.300 -0.575 0.000 1.022 55 V CB 1.434 32.957 31.823 -0.499 0.000 1.056 55 V HN -0.340 nan 8.190 nan 0.000 0.436 56 P HA 0.215 nan 4.420 nan 0.000 0.271 56 P C -0.111 177.184 177.300 -0.009 0.000 1.216 56 P CA 0.200 63.264 63.100 -0.060 0.000 0.776 56 P CB 0.421 32.088 31.700 -0.054 0.000 0.881 57 W N 4.166 125.529 121.300 0.106 0.000 2.321 57 W HA -0.158 4.501 4.660 -0.001 0.000 0.306 57 W C -0.662 175.935 176.519 0.129 0.000 1.217 57 W CA 1.408 58.844 57.345 0.152 0.000 1.257 57 W CB -2.379 27.256 29.460 0.293 0.000 1.145 57 W HN 0.553 nan 8.180 nan 0.000 0.509 58 P HA -0.192 nan 4.420 nan 0.000 0.219 58 P C 1.573 179.064 177.300 0.319 0.000 1.146 58 P CA 2.718 66.028 63.100 0.350 0.000 0.808 58 P CB -0.525 31.356 31.700 0.302 0.000 0.779 59 T N -3.912 110.681 114.554 0.065 0.000 3.113 59 T HA -0.006 4.343 4.350 -0.001 0.000 0.263 59 T C 1.382 176.294 174.700 0.353 0.000 1.143 59 T CA 0.772 62.977 62.100 0.176 0.000 1.090 59 T CB -0.917 67.978 68.868 0.045 0.000 0.922 59 T HN 0.084 nan 8.240 nan 0.000 0.521 60 L N 0.131 121.436 121.223 0.138 0.000 2.616 60 L HA 0.273 4.613 4.340 -0.001 0.000 0.229 60 L C 2.372 179.076 176.870 -0.277 0.000 1.110 60 L CA -0.156 54.554 54.840 -0.217 0.000 0.884 60 L CB 0.016 41.715 42.059 -0.600 0.000 1.115 60 L HN 0.106 nan 8.230 nan 0.000 0.481 61 V N 0.614 120.570 119.914 0.069 0.000 2.255 61 V HA -0.325 3.795 4.120 -0.001 0.000 0.247 61 V C 2.777 178.918 176.094 0.079 0.000 1.051 61 V CA 2.796 65.123 62.300 0.044 0.000 1.018 61 V CB -0.920 30.783 31.823 -0.200 0.000 0.641 61 V HN 0.672 nan 8.190 nan 0.000 0.445 62 T N -3.199 111.472 114.554 0.194 0.000 2.833 62 T HA -0.193 4.157 4.350 -0.001 0.000 0.269 62 T C 1.731 176.559 174.700 0.214 0.000 1.054 62 T CA 1.918 64.159 62.100 0.236 0.000 1.135 62 T CB -0.618 68.500 68.868 0.416 0.000 0.869 62 T HN 0.468 nan 8.240 nan 0.000 0.466 63 T N 1.160 115.780 114.554 0.111 0.000 2.812 63 T HA 0.221 4.571 4.350 -0.001 0.000 0.264 63 T C 0.694 175.457 174.700 0.106 0.000 1.042 63 T CA 0.419 62.547 62.100 0.047 0.000 1.140 63 T CB -0.457 68.335 68.868 -0.126 0.000 0.870 63 T HN 0.432 nan 8.240 nan 0.000 0.445 69 Q N -0.231 119.570 119.800 0.001 0.000 2.437 69 Q HA -0.125 4.214 4.340 -0.001 0.000 0.210 69 Q C 2.078 177.833 176.000 -0.409 0.000 0.972 69 Q CA 1.554 57.113 55.803 -0.406 0.000 0.903 69 Q CB -0.006 28.043 28.738 -1.150 0.000 0.967 69 Q HN 0.917 nan 8.270 nan 0.000 0.486 70 C N -1.403 117.803 119.300 -0.157 0.000 2.449 70 C HA 0.025 4.484 4.460 -0.001 0.000 0.283 70 C C 1.554 176.160 174.990 -0.640 0.000 1.453 70 C CA -0.325 58.504 59.018 -0.315 0.000 1.779 70 C CB -1.320 26.260 27.740 -0.267 0.000 1.779 70 C HN 0.235 nan 8.230 nan 0.000 0.546 71 F N 1.889 121.807 119.950 -0.054 0.000 2.732 71 F HA 0.473 5.000 4.527 -0.001 0.000 0.303 71 F C 1.720 177.521 175.800 0.001 0.000 1.110 71 F CA -0.044 57.963 58.000 0.012 0.000 1.355 71 F CB -0.653 38.401 39.000 0.091 0.000 1.081 71 F HN 0.204 nan 8.300 nan 0.000 0.565 72 A N 0.993 123.853 122.820 0.067 0.000 2.483 72 A HA 0.208 4.527 4.320 -0.001 0.000 0.238 72 A C 0.712 178.362 177.584 0.109 0.000 1.070 72 A CA -0.410 51.653 52.037 0.042 0.000 0.770 72 A CB 0.108 19.109 19.000 0.001 0.000 1.008 72 A HN 0.373 nan 8.150 nan 0.000 0.497 73 R N 1.669 122.192 120.500 0.039 0.000 2.210 73 R HA 0.299 4.639 4.340 -0.001 0.000 0.338 73 R C -1.649 174.633 176.300 -0.030 0.000 1.062 73 R CA -0.042 56.088 56.100 0.050 0.000 0.902 73 R CB 0.019 30.342 30.300 0.039 0.000 1.050 73 R HN 0.670 nan 8.270 nan 0.000 0.461 74 Y N 6.377 126.654 120.300 -0.037 0.000 2.326 74 Y HA 0.299 4.848 4.550 -0.000 0.000 0.337 74 Y C -1.693 174.169 175.900 -0.062 0.000 1.023 74 Y CA -2.231 55.831 58.100 -0.063 0.000 1.143 74 Y CB 1.229 39.643 38.460 -0.078 0.000 1.183 74 Y HN 0.615 nan 8.280 nan 0.000 0.485 75 P HA 0.004 nan 4.420 nan 0.000 0.273 75 P C 0.305 177.633 177.300 0.048 0.000 1.250 75 P CA -0.076 63.042 63.100 0.029 0.000 0.793 75 P CB 0.912 32.654 31.700 0.070 0.000 1.011 76 D N -0.522 119.955 120.400 0.128 0.000 2.265 76 D HA -0.158 4.482 4.640 -0.001 0.000 0.208 76 D C 1.292 177.677 176.300 0.141 0.000 0.977 76 D CA 1.297 55.370 54.000 0.122 0.000 0.871 76 D CB -0.262 40.612 40.800 0.125 0.000 0.925 76 D HN 0.558 nan 8.370 nan 0.000 0.485 77 H N -1.693 117.387 119.070 0.016 0.000 2.517 77 H HA 0.289 4.844 4.556 -0.001 0.000 0.282 77 H C 0.916 176.254 175.328 0.016 0.000 1.023 77 H CA -0.065 55.976 56.048 -0.010 0.000 1.169 77 H CB -0.237 29.459 29.762 -0.110 0.000 1.454 77 H HN 0.129 nan 8.280 nan 0.000 0.556 78 M N 0.414 119.872 119.600 -0.236 0.000 2.410 78 M HA 0.168 4.648 4.480 -0.001 0.000 0.376 78 M C 0.914 177.266 176.300 0.086 0.000 1.051 78 M CA -0.214 55.035 55.300 -0.084 0.000 0.949 78 M CB 0.878 33.321 32.600 -0.262 0.000 1.577 78 M HN -0.114 nan 8.290 nan 0.000 0.560 79 K N 0.990 121.396 120.400 0.011 0.000 2.211 79 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 79 K C 1.673 178.173 176.600 -0.166 0.000 1.047 79 K CA 1.124 57.373 56.287 -0.064 0.000 0.935 79 K CB -0.287 32.185 32.500 -0.047 0.000 0.728 79 K HN 0.391 nan 8.250 nan 0.000 0.452 80 R N 0.602 120.985 120.500 -0.195 0.000 2.323 80 R HA -0.050 4.290 4.340 -0.001 0.000 0.198 80 R C 0.741 176.697 176.300 -0.573 0.000 0.988 80 R CA 0.574 56.457 56.100 -0.362 0.000 1.041 80 R CB 0.124 30.193 30.300 -0.384 0.000 0.926 80 R HN 0.309 nan 8.270 nan 0.000 0.476 81 H N -1.361 117.587 119.070 -0.203 0.000 2.592 81 H HA 0.070 4.626 4.556 -0.000 0.000 0.279 81 H C -0.518 174.585 175.328 -0.375 0.000 1.089 81 H CA -0.192 55.722 56.048 -0.223 0.000 1.150 81 H CB 0.550 30.163 29.762 -0.248 0.000 1.575 81 H HN 0.072 nan 8.280 nan 0.000 0.547 82 D N 1.008 121.072 120.400 -0.561 0.000 2.494 82 D HA -0.047 4.593 4.640 -0.001 0.000 0.217 82 D C 0.983 177.014 176.300 -0.448 0.000 1.153 82 D CA -0.550 52.897 54.000 -0.921 0.000 0.954 82 D CB -0.316 39.800 40.800 -1.139 0.000 1.034 82 D HN 0.085 nan 8.370 nan 0.000 0.518 83 F N 3.395 123.046 119.950 -0.497 0.000 2.134 83 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 83 F C 1.232 176.771 175.800 -0.435 0.000 1.097 83 F CA 1.393 59.094 58.000 -0.499 0.000 1.264 83 F CB -0.277 38.314 39.000 -0.681 0.000 1.001 83 F HN 0.233 nan 8.300 nan 0.000 0.479 84 F N 1.082 120.852 119.950 -0.300 0.000 2.069 84 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 84 F C 2.408 178.043 175.800 -0.274 0.000 1.113 84 F CA 1.902 59.718 58.000 -0.306 0.000 1.214 84 F CB -0.888 38.068 39.000 -0.073 0.000 0.978 84 F HN -0.142 nan 8.300 nan 0.000 0.474 85 K N 0.215 120.498 120.400 -0.195 0.000 2.155 85 K HA -0.100 4.219 4.320 -0.001 0.000 0.203 85 K C 2.246 178.772 176.600 -0.124 0.000 1.052 85 K CA 1.380 57.516 56.287 -0.252 0.000 0.948 85 K CB -0.399 31.837 32.500 -0.440 0.000 0.728 85 K HN 0.309 nan 8.250 nan 0.000 0.448 86 S N 0.980 116.530 115.700 -0.250 0.000 2.442 86 S HA -0.089 4.380 4.470 -0.001 0.000 0.236 86 S C 2.092 176.572 174.600 -0.199 0.000 1.007 86 S CA 0.943 59.013 58.200 -0.216 0.000 0.965 86 S CB -0.146 62.900 63.200 -0.257 0.000 0.773 86 S HN 0.270 nan 8.310 nan 0.000 0.504 87 A N 1.049 123.698 122.820 -0.284 0.000 2.167 87 A HA 0.370 4.690 4.320 -0.001 0.000 0.214 87 A C 1.038 178.627 177.584 0.008 0.000 1.151 87 A CA 0.267 52.200 52.037 -0.174 0.000 0.735 87 A CB -0.357 18.509 19.000 -0.223 0.000 0.802 87 A HN 0.497 nan 8.150 nan 0.000 0.467 88 M N -0.027 119.621 119.600 0.079 0.000 2.288 88 M HA 0.220 4.699 4.480 -0.001 0.000 0.334 88 M C -1.667 174.671 176.300 0.064 0.000 1.150 88 M CA -2.571 52.837 55.300 0.180 0.000 1.118 88 M CB 0.241 33.097 32.600 0.427 0.000 1.501 88 M HN -0.036 nan 8.290 nan 0.000 0.462 89 P HA -0.028 nan 4.420 nan 0.000 0.231 89 P C 0.634 178.020 177.300 0.143 0.000 1.168 89 P CA 1.029 64.203 63.100 0.124 0.000 0.779 89 P CB 0.210 31.891 31.700 -0.032 0.000 0.844 90 E N 0.281 120.526 120.200 0.075 0.000 2.160 90 E HA 0.001 4.351 4.350 -0.001 0.000 0.195 90 E C 1.216 177.851 176.600 0.059 0.000 0.991 90 E CA 0.953 57.389 56.400 0.061 0.000 0.810 90 E CB -0.423 29.304 29.700 0.044 0.000 0.742 90 E HN 0.294 nan 8.360 nan 0.000 0.466 91 G N 0.096 108.934 108.800 0.064 0.000 2.627 91 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.214 91 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.214 91 G C -0.904 174.048 174.900 0.087 0.000 1.331 91 G CA -0.292 44.805 45.100 -0.006 0.000 0.891 91 G HN 0.259 nan 8.290 nan 0.000 0.539 92 Y N -3.576 116.797 120.300 0.121 0.000 2.625 92 Y HA 0.765 5.314 4.550 -0.001 0.000 0.338 92 Y C -0.269 175.735 175.900 0.174 0.000 1.123 92 Y CA -1.526 56.678 58.100 0.173 0.000 1.046 92 Y CB 1.028 39.656 38.460 0.280 0.000 1.299 92 Y HN 0.794 nan 8.280 nan 0.000 0.464 93 V N 2.394 122.563 119.914 0.425 0.000 2.427 93 V HA 0.407 4.527 4.120 -0.001 0.000 0.286 93 V C -0.611 175.723 176.094 0.400 0.000 1.034 93 V CA -0.549 61.935 62.300 0.306 0.000 0.893 93 V CB 1.281 33.224 31.823 0.200 0.000 0.982 93 V HN 0.823 nan 8.190 nan 0.000 0.452 94 Q N 3.766 123.785 119.800 0.366 0.000 2.333 94 Q HA 0.505 4.845 4.340 -0.001 0.000 0.268 94 Q C -0.931 175.203 176.000 0.224 0.000 1.007 94 Q CA -0.480 55.528 55.803 0.341 0.000 0.810 94 Q CB 1.610 30.606 28.738 0.431 0.000 1.264 94 Q HN 0.802 nan 8.270 nan 0.000 0.452 95 E N 3.356 123.664 120.200 0.180 0.000 2.199 95 E HA 0.559 4.908 4.350 -0.001 0.000 0.269 95 E C -1.006 175.670 176.600 0.126 0.000 0.899 95 E CA -0.790 55.689 56.400 0.132 0.000 0.772 95 E CB 2.026 31.788 29.700 0.104 0.000 1.155 95 E HN 0.442 nan 8.360 nan 0.000 0.408 96 R N 1.021 121.579 120.500 0.096 0.000 2.774 96 R HA 0.525 4.865 4.340 -0.001 0.000 0.272 96 R C -1.083 175.218 176.300 0.001 0.000 1.000 96 R CA -0.848 55.296 56.100 0.073 0.000 0.906 96 R CB 2.465 32.810 30.300 0.076 0.000 1.227 96 R HN 0.388 nan 8.270 nan 0.000 0.468 97 T N 2.286 116.815 114.554 -0.042 0.000 2.812 97 T HA 0.523 4.872 4.350 -0.001 0.000 0.282 97 T C -0.223 174.263 174.700 -0.357 0.000 0.990 97 T CA -0.492 61.463 62.100 -0.242 0.000 0.960 97 T CB 1.011 69.669 68.868 -0.349 0.000 0.948 97 T HN 0.313 nan 8.240 nan 0.000 0.438 98 I N 3.694 123.964 120.570 -0.500 0.000 2.382 98 I HA 0.391 4.560 4.170 -0.001 0.000 0.285 98 I C -0.947 174.764 176.117 -0.677 0.000 1.007 98 I CA -0.714 60.186 61.300 -0.667 0.000 1.142 98 I CB 0.932 38.452 38.000 -0.800 0.000 1.289 98 I HN 0.539 nan 8.210 nan 0.000 0.453 99 F N 5.966 125.720 119.950 -0.327 0.000 2.391 99 F HA 0.396 4.922 4.527 -0.001 0.000 0.359 99 F C -0.031 175.567 175.800 -0.337 0.000 1.122 99 F CA -0.429 57.436 58.000 -0.224 0.000 1.120 99 F CB 0.513 39.459 39.000 -0.090 0.000 1.142 99 F HN 0.229 nan 8.300 nan 0.000 0.483 100 F N 2.841 122.789 119.950 -0.004 0.000 2.421 100 F HA 0.260 4.787 4.527 -0.001 0.000 0.358 100 F C 0.615 176.413 175.800 -0.003 0.000 1.115 100 F CA -0.955 57.039 58.000 -0.010 0.000 1.160 100 F CB 0.805 39.797 39.000 -0.013 0.000 1.123 100 F HN 0.309 nan 8.300 nan 0.000 0.508 101 K N 3.892 124.373 120.400 0.135 0.000 2.504 101 K HA -0.085 4.234 4.320 -0.001 0.000 0.278 101 K C 0.232 176.871 176.600 0.066 0.000 1.025 101 K CA 0.614 56.945 56.287 0.072 0.000 1.093 101 K CB -0.068 32.461 32.500 0.049 0.000 0.873 101 K HN 0.669 nan 8.250 nan 0.000 0.483 102 D N 1.845 122.261 120.400 0.026 0.000 2.945 102 D HA -0.218 4.421 4.640 -0.001 0.000 0.225 102 D C -0.421 175.877 176.300 -0.003 0.000 1.158 102 D CA 1.455 55.460 54.000 0.007 0.000 0.805 102 D CB -0.629 40.179 40.800 0.013 0.000 1.098 102 D HN 0.727 nan 8.370 nan 0.000 0.426 103 D N -2.076 118.313 120.400 -0.019 0.000 3.057 103 D HA 0.535 5.174 4.640 -0.001 0.000 0.328 103 D C 0.639 176.755 176.300 -0.306 0.000 1.317 103 D CA 0.249 54.183 54.000 -0.111 0.000 0.973 103 D CB 0.600 41.389 40.800 -0.020 0.000 1.424 103 D HN -0.000 nan 8.370 nan 0.000 0.569 104 G N -0.730 107.532 108.800 -0.897 0.000 2.553 104 G HA2 0.472 4.432 3.960 -0.001 0.000 0.278 104 G HA3 0.472 4.432 3.960 -0.001 0.000 0.278 104 G C -0.410 174.007 174.900 -0.805 0.000 1.349 104 G CA -0.200 44.100 45.100 -1.333 0.000 1.037 104 G HN 0.658 nan 8.290 nan 0.000 0.508 105 N N -2.898 115.529 118.700 -0.454 0.000 2.284 105 N HA 0.483 5.223 4.740 -0.001 0.000 0.289 105 N C -1.807 173.900 175.510 0.328 0.000 1.179 105 N CA -0.844 52.188 53.050 -0.030 0.000 0.774 105 N CB 1.594 39.926 38.487 -0.259 0.000 1.548 105 N HN 0.326 nan 8.380 nan 0.000 0.473 106 Y N 0.033 120.454 120.300 0.202 0.000 2.387 106 Y HA 0.518 5.068 4.550 -0.001 0.000 0.336 106 Y C 0.044 175.909 175.900 -0.058 0.000 1.067 106 Y CA -1.016 57.169 58.100 0.141 0.000 1.114 106 Y CB 1.624 40.174 38.460 0.151 0.000 1.208 106 Y HN 0.404 nan 8.280 nan 0.000 0.458 107 K N 1.790 122.265 120.400 0.126 0.000 2.376 107 K HA 0.575 4.894 4.320 -0.001 0.000 0.257 107 K C -0.754 175.864 176.600 0.029 0.000 0.939 107 K CA -0.671 55.629 56.287 0.021 0.000 0.809 107 K CB 1.973 34.474 32.500 0.001 0.000 1.121 107 K HN 0.785 nan 8.250 nan 0.000 0.425 108 T N -0.101 114.470 114.554 0.029 0.000 2.900 108 T HA 0.547 4.897 4.350 -0.001 0.000 0.295 108 T C -0.720 174.011 174.700 0.052 0.000 1.044 108 T CA -1.024 61.094 62.100 0.029 0.000 0.995 108 T CB 2.080 70.972 68.868 0.040 0.000 1.072 108 T HN 0.595 nan 8.240 nan 0.000 0.473 109 R N 1.078 121.609 120.500 0.051 0.000 2.538 109 R HA 0.723 5.062 4.340 -0.001 0.000 0.292 109 R C -1.643 174.706 176.300 0.082 0.000 1.008 109 R CA -0.623 55.520 56.100 0.073 0.000 0.896 109 R CB 1.603 31.937 30.300 0.056 0.000 1.187 109 R HN 1.042 nan 8.270 nan 0.000 0.440 110 A N 3.545 126.435 122.820 0.116 0.000 2.435 110 A HA 0.526 4.846 4.320 -0.001 0.000 0.304 110 A C -1.300 176.353 177.584 0.115 0.000 1.064 110 A CA -0.755 51.353 52.037 0.117 0.000 0.727 110 A CB 1.833 20.926 19.000 0.154 0.000 1.284 110 A HN 0.773 nan 8.150 nan 0.000 0.415 111 E N 0.704 120.945 120.200 0.070 0.000 2.176 111 E HA 0.516 4.866 4.350 -0.001 0.000 0.267 111 E C -1.398 175.176 176.600 -0.042 0.000 0.893 111 E CA -0.653 55.764 56.400 0.028 0.000 0.761 111 E CB 2.250 31.966 29.700 0.027 0.000 1.133 111 E HN 0.346 nan 8.360 nan 0.000 0.409 112 V N 4.596 124.393 119.914 -0.196 0.000 2.378 112 V HA 0.432 4.552 4.120 -0.001 0.000 0.288 112 V C -0.216 175.675 176.094 -0.338 0.000 1.016 112 V CA -0.513 61.601 62.300 -0.311 0.000 0.840 112 V CB 0.925 32.401 31.823 -0.578 0.000 0.994 112 V HN 0.687 nan 8.190 nan 0.000 0.431 113 K N 3.336 123.620 120.400 -0.194 0.000 2.615 113 K HA 0.591 4.911 4.320 -0.001 0.000 0.291 113 K C -1.619 174.914 176.600 -0.112 0.000 1.017 113 K CA -0.945 55.282 56.287 -0.099 0.000 0.882 113 K CB 1.405 33.890 32.500 -0.024 0.000 1.522 113 K HN 0.189 nan 8.250 nan 0.000 0.412 114 F N 1.450 121.380 119.950 -0.033 0.000 2.396 114 F HA 0.264 4.791 4.527 -0.000 0.000 0.343 114 F C 0.046 175.831 175.800 -0.024 0.000 1.104 114 F CA 0.175 58.155 58.000 -0.034 0.000 1.161 114 F CB 1.426 40.390 39.000 -0.060 0.000 1.146 114 F HN 0.393 nan 8.300 nan 0.000 0.522 115 E N 2.500 122.780 120.200 0.133 0.000 2.207 115 E HA 0.437 4.786 4.350 -0.001 0.000 0.250 115 E C 0.512 177.174 176.600 0.104 0.000 0.890 115 E CA -0.290 56.160 56.400 0.083 0.000 0.749 115 E CB 1.321 31.041 29.700 0.033 0.000 1.193 115 E HN 0.856 nan 8.360 nan 0.000 0.423 116 G N 3.872 112.732 108.800 0.099 0.000 2.583 116 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.292 116 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.292 116 G C 0.282 175.266 174.900 0.141 0.000 1.203 116 G CA 0.225 45.372 45.100 0.078 0.000 0.987 116 G HN 0.622 nan 8.290 nan 0.000 0.554 117 D N 1.274 121.745 120.400 0.119 0.000 2.340 117 D HA 0.236 4.876 4.640 -0.001 0.000 0.217 117 D C 0.764 177.213 176.300 0.250 0.000 1.081 117 D CA 0.886 54.989 54.000 0.172 0.000 0.842 117 D CB 0.209 41.050 40.800 0.069 0.000 0.934 117 D HN 0.297 nan 8.370 nan 0.000 0.511 118 T N 1.533 116.188 114.554 0.167 0.000 2.829 118 T HA 0.230 4.580 4.350 -0.001 0.000 0.282 118 T C -0.082 174.510 174.700 -0.180 0.000 0.990 118 T CA -0.603 61.514 62.100 0.027 0.000 1.028 118 T CB 2.108 70.975 68.868 -0.003 0.000 0.951 118 T HN -0.073 nan 8.240 nan 0.000 0.460 119 L N 5.256 126.262 121.223 -0.361 0.000 2.281 119 L HA 0.539 4.879 4.340 -0.001 0.000 0.285 119 L C -0.971 175.769 176.870 -0.217 0.000 1.074 119 L CA -0.243 54.234 54.840 -0.604 0.000 0.817 119 L CB 0.539 42.317 42.059 -0.468 0.000 1.168 119 L HN 0.388 nan 8.230 nan 0.000 0.434 120 V N 5.302 125.104 119.914 -0.187 0.000 2.495 120 V HA 0.380 4.500 4.120 -0.001 0.000 0.298 120 V C -0.096 175.977 176.094 -0.035 0.000 1.031 120 V CA -0.862 61.396 62.300 -0.071 0.000 0.871 120 V CB 1.848 33.643 31.823 -0.046 0.000 0.988 120 V HN 0.789 nan 8.190 nan 0.000 0.432 121 N N 4.277 122.995 118.700 0.030 0.000 2.558 121 N HA 0.353 5.092 4.740 -0.001 0.000 0.242 121 N C -0.534 175.033 175.510 0.094 0.000 0.979 121 N CA -0.470 52.624 53.050 0.074 0.000 0.931 121 N CB 0.779 39.356 38.487 0.151 0.000 1.122 121 N HN 0.588 nan 8.380 nan 0.000 0.508 122 R N 3.598 124.138 120.500 0.067 0.000 2.229 122 R HA 0.512 4.852 4.340 -0.001 0.000 0.332 122 R C -0.366 175.981 176.300 0.078 0.000 0.989 122 R CA -0.483 55.658 56.100 0.069 0.000 0.842 122 R CB 0.987 31.311 30.300 0.041 0.000 1.119 122 R HN 0.506 nan 8.270 nan 0.000 0.456 123 I N 1.748 122.372 120.570 0.090 0.000 2.646 123 I HA 0.281 4.451 4.170 -0.001 0.000 0.299 123 I C -0.116 176.015 176.117 0.024 0.000 1.036 123 I CA -0.908 60.437 61.300 0.075 0.000 1.074 123 I CB 2.254 40.321 38.000 0.111 0.000 1.258 123 I HN 0.559 nan 8.210 nan 0.000 0.430 124 E N 6.166 126.366 120.200 0.001 0.000 2.210 124 E HA 0.732 5.081 4.350 -0.001 0.000 0.266 124 E C -1.484 175.077 176.600 -0.066 0.000 0.883 124 E CA -0.889 55.484 56.400 -0.046 0.000 0.761 124 E CB 2.981 32.664 29.700 -0.029 0.000 1.156 124 E HN 0.567 nan 8.360 nan 0.000 0.412 125 L N 2.361 123.502 121.223 -0.135 0.000 2.410 125 L HA 0.575 4.915 4.340 -0.001 0.000 0.270 125 L C -1.460 175.320 176.870 -0.151 0.000 0.983 125 L CA -0.699 54.046 54.840 -0.159 0.000 0.822 125 L CB 1.720 43.618 42.059 -0.269 0.000 1.285 125 L HN 0.693 nan 8.230 nan 0.000 0.409 126 K N 3.540 123.899 120.400 -0.068 0.000 2.463 126 K HA 0.710 5.030 4.320 -0.001 0.000 0.255 126 K C -0.876 175.787 176.600 0.106 0.000 0.942 126 K CA -0.551 55.732 56.287 -0.006 0.000 0.814 126 K CB 1.877 34.384 32.500 0.011 0.000 1.122 126 K HN 0.769 nan 8.250 nan 0.000 0.425 127 G N 4.889 113.793 108.800 0.173 0.000 2.461 127 G HA2 0.645 4.605 3.960 -0.001 0.000 0.323 127 G HA3 0.645 4.605 3.960 -0.001 0.000 0.323 127 G C -0.691 174.476 174.900 0.445 0.000 1.229 127 G CA -0.804 44.583 45.100 0.479 0.000 0.941 127 G HN 0.706 nan 8.290 nan 0.000 0.477 128 I N -1.293 119.546 120.570 0.448 0.000 3.074 128 I HA 0.675 4.844 4.170 -0.001 0.000 0.310 128 I C -0.649 175.508 176.117 0.067 0.000 1.153 128 I CA -0.994 60.453 61.300 0.245 0.000 0.993 128 I CB 2.640 40.708 38.000 0.113 0.000 1.237 128 I HN 0.448 nan 8.210 nan 0.000 0.443 129 D N 1.038 121.464 120.400 0.044 0.000 2.945 129 D HA -0.207 4.432 4.640 -0.001 0.000 0.225 129 D C -0.657 175.523 176.300 -0.198 0.000 1.158 129 D CA 1.209 55.167 54.000 -0.071 0.000 0.805 129 D CB -1.495 39.240 40.800 -0.107 0.000 1.098 129 D HN 0.450 nan 8.370 nan 0.000 0.426 130 F N 0.780 120.743 119.950 0.022 0.000 2.418 130 F HA 0.241 4.767 4.527 -0.001 0.000 0.341 130 F C 1.607 177.399 175.800 -0.013 0.000 1.120 130 F CA -0.015 57.977 58.000 -0.015 0.000 1.232 130 F CB 0.703 39.677 39.000 -0.043 0.000 1.175 130 F HN -0.373 nan 8.300 nan 0.000 0.569 131 K N 2.241 122.703 120.400 0.104 0.000 2.201 131 K HA 0.148 4.468 4.320 -0.001 0.000 0.278 131 K C 0.454 177.092 176.600 0.063 0.000 1.027 131 K CA -0.446 55.877 56.287 0.059 0.000 0.909 131 K CB 1.239 33.751 32.500 0.021 0.000 1.062 131 K HN 0.499 nan 8.250 nan 0.000 0.465 132 E N 1.290 121.519 120.200 0.049 0.000 2.204 132 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 132 E C 0.657 177.265 176.600 0.012 0.000 0.990 132 E CA 1.232 57.651 56.400 0.031 0.000 0.821 132 E CB -0.030 29.692 29.700 0.035 0.000 0.750 132 E HN 0.583 nan 8.360 nan 0.000 0.477 133 D N -0.821 119.587 120.400 0.014 0.000 2.395 133 D HA 0.094 4.734 4.640 -0.001 0.000 0.226 133 D C 0.698 177.000 176.300 0.004 0.000 1.146 133 D CA -0.108 53.896 54.000 0.007 0.000 0.830 133 D CB -0.359 40.446 40.800 0.009 0.000 0.958 133 D HN 0.033 nan 8.370 nan 0.000 0.501 134 G N -0.149 108.653 108.800 0.003 0.000 2.522 134 G HA2 0.118 4.078 3.960 -0.001 0.000 0.304 134 G HA3 0.118 4.078 3.960 -0.001 0.000 0.304 134 G C 0.799 175.682 174.900 -0.029 0.000 1.210 134 G CA -0.685 44.416 45.100 0.001 0.000 0.960 134 G HN -0.050 nan 8.290 nan 0.000 0.497 135 N N -0.362 118.321 118.700 -0.029 0.000 2.381 135 N HA -0.080 4.659 4.740 -0.001 0.000 0.182 135 N C 1.918 177.338 175.510 -0.151 0.000 1.025 135 N CA 0.630 53.647 53.050 -0.055 0.000 0.888 135 N CB 0.103 38.581 38.487 -0.013 0.000 0.965 135 N HN 0.393 nan 8.380 nan 0.000 0.438 136 I N 0.691 121.137 120.570 -0.207 0.000 2.260 136 I HA -0.080 4.089 4.170 -0.001 0.000 0.237 136 I C 2.189 178.003 176.117 -0.505 0.000 1.075 136 I CA 0.580 61.639 61.300 -0.400 0.000 1.376 136 I CB -0.357 37.327 38.000 -0.527 0.000 1.107 136 I HN -0.049 nan 8.210 nan 0.000 0.420 137 L N 0.254 121.271 121.223 -0.343 0.000 2.201 137 L HA -0.071 4.268 4.340 -0.001 0.000 0.212 137 L C 2.229 178.931 176.870 -0.280 0.000 1.105 137 L CA 1.232 55.869 54.840 -0.338 0.000 0.775 137 L CB -0.948 41.029 42.059 -0.136 0.000 0.913 137 L HN 0.408 nan 8.230 nan 0.000 0.440 138 G N -2.765 105.924 108.800 -0.185 0.000 2.920 138 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.208 138 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.208 138 G C 0.353 175.252 174.900 -0.002 0.000 1.159 138 G CA -0.254 44.807 45.100 -0.064 0.000 0.784 138 G HN 0.536 nan 8.290 nan 0.000 0.535 139 H N -0.354 118.655 119.070 -0.102 0.000 2.677 139 H HA -0.116 4.439 4.556 -0.001 0.000 0.321 139 H C 0.680 175.980 175.328 -0.046 0.000 1.171 139 H CA 1.295 57.289 56.048 -0.089 0.000 1.139 139 H CB -1.148 28.557 29.762 -0.095 0.000 1.515 139 H HN 0.492 nan 8.280 nan 0.000 0.423 140 K N 0.605 121.014 120.400 0.015 0.000 2.397 140 K HA 0.284 4.604 4.320 -0.001 0.000 0.202 140 K C 0.745 177.367 176.600 0.037 0.000 1.022 140 K CA -0.023 56.282 56.287 0.029 0.000 1.141 140 K CB 1.040 33.548 32.500 0.013 0.000 0.857 140 K HN 0.165 nan 8.250 nan 0.000 0.514 141 L N 1.826 123.072 121.223 0.039 0.000 2.307 141 L HA 0.240 4.580 4.340 -0.001 0.000 0.282 141 L C 0.404 177.342 176.870 0.113 0.000 1.051 141 L CA -0.639 54.237 54.840 0.060 0.000 0.804 141 L CB 1.117 43.182 42.059 0.010 0.000 1.197 141 L HN 0.108 nan 8.230 nan 0.000 0.431 142 E N 0.933 121.206 120.200 0.122 0.000 2.390 142 E HA -0.024 4.326 4.350 -0.001 0.000 0.261 142 E C -1.055 175.683 176.600 0.230 0.000 1.076 142 E CA -0.237 56.257 56.400 0.156 0.000 0.905 142 E CB 0.755 30.529 29.700 0.122 0.000 0.984 142 E HN 0.336 nan 8.360 nan 0.000 0.427 143 Y N 4.180 124.543 120.300 0.105 0.000 2.636 143 Y HA 0.094 4.644 4.550 -0.001 0.000 0.334 143 Y C -0.764 175.217 175.900 0.135 0.000 1.286 143 Y CA -0.280 57.895 58.100 0.126 0.000 1.688 143 Y CB -0.875 37.640 38.460 0.092 0.000 1.662 143 Y HN 0.501 nan 8.280 nan 0.000 0.465 144 N N 0.945 119.676 118.700 0.051 0.000 3.308 144 N HA 0.388 5.128 4.740 -0.001 0.000 0.276 144 N C -2.363 173.255 175.510 0.180 0.000 1.533 144 N CA -1.032 52.051 53.050 0.056 0.000 0.878 144 N CB 1.314 39.852 38.487 0.086 0.000 1.566 144 N HN 0.103 nan 8.380 nan 0.000 0.546 145 Y N -0.659 119.655 120.300 0.023 0.000 2.424 145 Y HA 0.421 4.971 4.550 -0.000 0.000 0.323 145 Y C -1.461 174.475 175.900 0.061 0.000 1.174 145 Y CA -0.748 57.387 58.100 0.058 0.000 1.060 145 Y CB 1.624 40.117 38.460 0.056 0.000 1.314 145 Y HN 0.562 nan 8.280 nan 0.000 0.439 146 N N 2.383 121.007 118.700 -0.126 0.000 2.530 146 N HA 0.325 5.065 4.740 -0.001 0.000 0.277 146 N C -0.802 174.812 175.510 0.173 0.000 1.168 146 N CA -0.166 52.878 53.050 -0.009 0.000 0.979 146 N CB 1.612 40.024 38.487 -0.124 0.000 1.141 146 N HN 0.475 nan 8.380 nan 0.000 0.459 147 S N 0.161 115.977 115.700 0.192 0.000 2.585 147 S HA 0.508 4.978 4.470 -0.001 0.000 0.277 147 S C -0.269 174.510 174.600 0.299 0.000 1.241 147 S CA -0.560 57.796 58.200 0.260 0.000 1.041 147 S CB 0.642 63.936 63.200 0.157 0.000 0.987 147 S HN 0.862 nan 8.310 nan 0.000 0.512 148 H N -2.383 116.732 119.070 0.075 0.000 2.894 148 H HA 0.519 5.075 4.556 -0.000 0.000 0.282 148 H C -1.735 173.639 175.328 0.077 0.000 1.448 148 H CA -1.160 54.909 56.048 0.035 0.000 1.158 148 H CB -0.178 29.584 29.762 0.000 0.000 1.818 148 H HN 0.599 nan 8.280 nan 0.000 0.493 149 c N 1.668 120.205 118.600 -0.104 0.000 2.493 149 c HA 0.788 5.358 4.570 -0.001 0.000 0.326 149 c C 0.166 174.276 174.090 0.033 0.000 1.200 149 c CA -0.278 55.994 56.329 -0.096 0.000 1.739 149 c CB 1.108 43.546 42.510 -0.120 0.000 2.300 149 c HN 0.733 nan 8.230 nan 0.000 0.500 150 V N 0.373 120.334 119.914 0.079 0.000 2.919 150 V HA 0.616 4.736 4.120 -0.001 0.000 0.316 150 V C -1.242 175.029 176.094 0.295 0.000 1.077 150 V CA -0.716 61.660 62.300 0.126 0.000 0.977 150 V CB 1.648 33.333 31.823 -0.230 0.000 1.039 150 V HN 0.777 nan 8.190 nan 0.000 0.441 151 Y N 4.346 124.697 120.300 0.086 0.000 2.385 151 Y HA 0.653 5.203 4.550 -0.000 0.000 0.341 151 Y C -0.247 175.567 175.900 -0.144 0.000 0.965 151 Y CA -1.701 56.334 58.100 -0.109 0.000 1.180 151 Y CB 0.857 39.269 38.460 -0.079 0.000 1.139 151 Y HN 0.592 nan 8.280 nan 0.000 0.502 152 I N 7.925 128.200 120.570 -0.492 0.000 2.342 152 I HA 0.285 4.455 4.170 -0.001 0.000 0.291 152 I C -0.400 175.308 176.117 -0.681 0.000 1.010 152 I CA -0.624 60.370 61.300 -0.510 0.000 1.308 152 I CB 0.774 38.405 38.000 -0.614 0.000 1.400 152 I HN 0.310 nan 8.210 nan 0.000 0.488 153 V N 5.233 124.860 119.914 -0.478 0.000 2.735 153 V HA 0.642 4.761 4.120 -0.001 0.000 0.310 153 V C 0.431 176.368 176.094 -0.261 0.000 1.061 153 V CA -0.944 61.110 62.300 -0.411 0.000 0.913 153 V CB 1.950 33.552 31.823 -0.368 0.000 1.005 153 V HN 0.881 nan 8.190 nan 0.000 0.428 154 A N 2.140 124.840 122.820 -0.200 0.000 2.407 154 A HA 0.515 4.835 4.320 -0.001 0.000 0.248 154 A C -0.150 177.337 177.584 -0.161 0.000 1.082 154 A CA 0.010 51.935 52.037 -0.187 0.000 0.785 154 A CB 0.251 19.178 19.000 -0.120 0.000 1.020 154 A HN 0.823 nan 8.150 nan 0.000 0.489 155 D N 1.206 121.498 120.400 -0.180 0.000 2.438 155 D HA 0.247 4.887 4.640 -0.001 0.000 0.257 155 D C 0.730 176.966 176.300 -0.106 0.000 1.148 155 D CA -0.314 53.611 54.000 -0.125 0.000 0.902 155 D CB 0.576 41.298 40.800 -0.130 0.000 1.062 155 D HN 0.530 nan 8.370 nan 0.000 0.518 156 K N 1.256 121.612 120.400 -0.073 0.000 2.097 156 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 156 K C 1.720 178.298 176.600 -0.036 0.000 1.049 156 K CA 1.098 57.354 56.287 -0.052 0.000 0.933 156 K CB 0.291 32.770 32.500 -0.035 0.000 0.717 156 K HN 0.481 nan 8.250 nan 0.000 0.442 157 Q N 0.534 120.316 119.800 -0.031 0.000 2.135 157 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 157 Q C 1.355 177.345 176.000 -0.016 0.000 0.981 157 Q CA 1.152 56.945 55.803 -0.018 0.000 0.856 157 Q CB 0.097 28.827 28.738 -0.014 0.000 0.902 157 Q HN 0.126 nan 8.270 nan 0.000 0.425 158 K N 0.134 120.517 120.400 -0.029 0.000 2.358 158 K HA 0.058 4.378 4.320 -0.001 0.000 0.197 158 K C 0.081 176.668 176.600 -0.022 0.000 1.025 158 K CA -0.118 56.157 56.287 -0.020 0.000 1.104 158 K CB 0.386 32.869 32.500 -0.027 0.000 0.855 158 K HN 0.101 nan 8.250 nan 0.000 0.531 159 N N 0.926 119.604 118.700 -0.036 0.000 2.740 159 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 159 N C -0.202 175.273 175.510 -0.059 0.000 1.062 159 N CA 1.045 54.084 53.050 -0.019 0.000 0.704 159 N CB -0.919 37.588 38.487 0.034 0.000 0.968 159 N HN 0.490 nan 8.380 nan 0.000 0.547 160 G N -1.250 107.405 108.800 -0.241 0.000 2.896 160 G HA2 0.699 4.659 3.960 -0.001 0.000 0.247 160 G HA3 0.699 4.659 3.960 -0.001 0.000 0.247 160 G C -0.739 173.710 174.900 -0.752 0.000 1.187 160 G CA -0.131 44.575 45.100 -0.655 0.000 0.837 160 G HN 0.606 nan 8.290 nan 0.000 0.559 161 I N -1.978 118.117 120.570 -0.792 0.000 3.074 161 I HA 0.852 5.022 4.170 -0.001 0.000 0.310 161 I C -0.837 175.118 176.117 -0.271 0.000 1.153 161 I CA -1.225 59.761 61.300 -0.523 0.000 0.993 161 I CB 2.565 40.196 38.000 -0.615 0.000 1.237 161 I HN 0.743 nan 8.210 nan 0.000 0.443 162 K N 2.077 122.377 120.400 -0.166 0.000 2.477 162 K HA 0.924 5.244 4.320 -0.001 0.000 0.255 162 K C -1.842 174.750 176.600 -0.013 0.000 0.952 162 K CA -0.911 55.346 56.287 -0.050 0.000 0.826 162 K CB 2.723 35.204 32.500 -0.031 0.000 1.331 162 K HN 0.573 nan 8.250 nan 0.000 0.437 163 V N 0.582 120.546 119.914 0.083 0.000 2.932 163 V HA 0.438 4.558 4.120 -0.001 0.000 0.307 163 V C -1.280 174.915 176.094 0.168 0.000 1.147 163 V CA -0.914 61.477 62.300 0.152 0.000 0.951 163 V CB 1.898 33.885 31.823 0.274 0.000 1.031 163 V HN 1.018 nan 8.190 nan 0.000 0.426 164 N N 3.212 122.000 118.700 0.146 0.000 2.352 164 N HA 0.751 5.491 4.740 -0.001 0.000 0.291 164 N C -1.586 173.976 175.510 0.086 0.000 1.040 164 N CA -0.302 52.694 53.050 -0.090 0.000 0.864 164 N CB 2.453 40.844 38.487 -0.161 0.000 1.440 164 N HN 0.680 nan 8.380 nan 0.000 0.483 165 F N 0.260 120.123 119.950 -0.146 0.000 2.686 165 F HA 0.595 5.121 4.527 -0.000 0.000 0.311 165 F C -1.575 174.140 175.800 -0.142 0.000 1.128 165 F CA -1.038 56.909 58.000 -0.089 0.000 0.946 165 F CB 1.220 40.207 39.000 -0.021 0.000 1.336 165 F HN 0.104 nan 8.300 nan 0.000 0.457 166 K N 2.473 122.885 120.400 0.019 0.000 2.270 166 K HA 0.611 4.931 4.320 -0.001 0.000 0.255 166 K C -1.374 175.126 176.600 -0.168 0.000 0.936 166 K CA -0.868 55.347 56.287 -0.119 0.000 0.809 166 K CB 2.431 34.873 32.500 -0.096 0.000 1.131 166 K HN 0.448 nan 8.250 nan 0.000 0.427 167 I N 2.803 123.223 120.570 -0.251 0.000 2.392 167 I HA 0.315 4.485 4.170 -0.001 0.000 0.295 167 I C -0.000 175.849 176.117 -0.446 0.000 0.985 167 I CA -0.685 60.361 61.300 -0.423 0.000 1.221 167 I CB 1.476 39.222 38.000 -0.423 0.000 1.366 167 I HN 0.482 nan 8.210 nan 0.000 0.467 168 R N 5.131 125.346 120.500 -0.475 0.000 2.310 168 R HA 0.365 4.704 4.340 -0.001 0.000 0.324 168 R C -0.706 175.379 176.300 -0.359 0.000 0.955 168 R CA -0.668 55.240 56.100 -0.321 0.000 0.830 168 R CB 1.114 31.292 30.300 -0.203 0.000 1.154 168 R HN 0.470 nan 8.270 nan 0.000 0.458 169 H N 2.158 121.176 119.070 -0.087 0.000 2.604 169 H HA 0.174 4.730 4.556 -0.001 0.000 0.306 169 H C -0.091 175.219 175.328 -0.031 0.000 1.075 169 H CA -0.573 55.433 56.048 -0.069 0.000 1.357 169 H CB 0.949 30.732 29.762 0.035 0.000 1.426 169 H HN 0.352 nan 8.280 nan 0.000 0.470 170 N N 2.756 121.502 118.700 0.078 0.000 2.508 170 N HA 0.172 4.912 4.740 -0.001 0.000 0.264 170 N C 0.095 175.650 175.510 0.075 0.000 1.216 170 N CA 0.061 53.145 53.050 0.056 0.000 0.943 170 N CB 0.983 39.493 38.487 0.039 0.000 1.113 170 N HN 0.478 nan 8.380 nan 0.000 0.447 171 I N 1.237 121.841 120.570 0.057 0.000 2.509 171 I HA 0.134 4.304 4.170 -0.001 0.000 0.293 171 I C 1.437 177.581 176.117 0.045 0.000 1.020 171 I CA -0.590 60.742 61.300 0.054 0.000 1.088 171 I CB 1.979 40.006 38.000 0.046 0.000 1.267 171 I HN 0.482 nan 8.210 nan 0.000 0.430 172 E N 3.108 123.336 120.200 0.047 0.000 2.108 172 E HA -0.295 4.055 4.350 -0.001 0.000 0.203 172 E C 0.966 177.585 176.600 0.031 0.000 1.022 172 E CA 2.047 58.471 56.400 0.041 0.000 0.823 172 E CB -0.241 29.483 29.700 0.040 0.000 0.744 172 E HN 0.805 nan 8.360 nan 0.000 0.456 173 D N -0.420 119.997 120.400 0.028 0.000 2.403 173 D HA -0.067 4.572 4.640 -0.001 0.000 0.227 173 D C 1.342 177.654 176.300 0.020 0.000 0.995 173 D CA 1.104 55.117 54.000 0.022 0.000 0.928 173 D CB -0.084 40.728 40.800 0.020 0.000 0.887 173 D HN 0.376 nan 8.370 nan 0.000 0.529 174 G N -0.550 108.264 108.800 0.022 0.000 2.213 174 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.226 174 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.226 174 G C 0.497 175.406 174.900 0.016 0.000 0.992 174 G CA 0.390 45.501 45.100 0.018 0.000 0.632 174 G HN 0.853 nan 8.290 nan 0.000 0.511 175 S N -0.496 115.216 115.700 0.019 0.000 2.661 175 S HA 0.823 5.293 4.470 -0.001 0.000 0.265 175 S C 0.326 174.941 174.600 0.024 0.000 1.225 175 S CA 0.247 58.458 58.200 0.019 0.000 0.986 175 S CB 1.984 65.197 63.200 0.021 0.000 1.008 175 S HN 1.935 nan 8.310 nan 0.000 0.565 176 V N -1.934 117.994 119.914 0.025 0.000 3.049 176 V HA 0.743 4.863 4.120 -0.001 0.000 0.309 176 V C -1.256 174.870 176.094 0.054 0.000 1.148 176 V CA -0.987 61.333 62.300 0.034 0.000 0.990 176 V CB 1.519 33.343 31.823 0.002 0.000 1.039 176 V HN 0.976 nan 8.190 nan 0.000 0.430 177 Q N 2.504 122.364 119.800 0.101 0.000 2.340 177 Q HA 0.623 4.962 4.340 -0.001 0.000 0.259 177 Q C -1.281 174.810 176.000 0.152 0.000 0.964 177 Q CA -0.274 55.620 55.803 0.151 0.000 0.900 177 Q CB 1.415 30.282 28.738 0.215 0.000 1.228 177 Q HN 0.931 nan 8.270 nan 0.000 0.449 178 L N 2.858 124.136 121.223 0.092 0.000 2.349 178 L HA 0.699 5.039 4.340 -0.001 0.000 0.275 178 L C -0.499 176.371 176.870 0.001 0.000 1.115 178 L CA -0.589 54.259 54.840 0.013 0.000 0.820 178 L CB 1.124 43.176 42.059 -0.011 0.000 1.135 178 L HN 0.846 nan 8.230 nan 0.000 0.445 179 A N 2.844 125.587 122.820 -0.127 0.000 2.363 179 A HA 0.326 4.646 4.320 -0.001 0.000 0.296 179 A C -1.036 176.426 177.584 -0.203 0.000 1.237 179 A CA -0.606 51.211 52.037 -0.367 0.000 0.773 179 A CB 0.702 19.444 19.000 -0.431 0.000 1.153 179 A HN 0.604 nan 8.150 nan 0.000 0.473 180 D N 1.804 122.097 120.400 -0.179 0.000 2.339 180 D HA 0.361 5.001 4.640 -0.001 0.000 0.241 180 D C -0.505 175.693 176.300 -0.169 0.000 1.183 180 D CA 0.365 54.310 54.000 -0.092 0.000 0.859 180 D CB 0.221 41.072 40.800 0.084 0.000 1.067 180 D HN 0.548 nan 8.370 nan 0.000 0.484 181 H N 2.787 121.471 119.070 -0.642 0.000 2.489 181 H HA 0.332 4.888 4.556 -0.001 0.000 0.322 181 H C -0.732 174.134 175.328 -0.770 0.000 1.091 181 H CA -0.166 55.449 56.048 -0.722 0.000 1.291 181 H CB 0.545 29.487 29.762 -1.367 0.000 1.436 181 H HN 0.325 nan 8.280 nan 0.000 0.480 182 Y N 1.466 121.722 120.300 -0.073 0.000 2.331 182 Y HA 0.295 4.845 4.550 -0.001 0.000 0.334 182 Y C 0.044 175.965 175.900 0.036 0.000 0.960 182 Y CA -0.640 57.472 58.100 0.019 0.000 1.130 182 Y CB 1.593 40.102 38.460 0.082 0.000 1.164 182 Y HN 0.549 nan 8.280 nan 0.000 0.458 183 Q N 3.339 123.236 119.800 0.162 0.000 2.375 183 Q HA 0.491 4.831 4.340 -0.001 0.000 0.271 183 Q C -1.702 174.384 176.000 0.143 0.000 1.074 183 Q CA -0.919 54.989 55.803 0.175 0.000 0.808 183 Q CB 2.507 31.394 28.738 0.248 0.000 1.327 183 Q HN 0.779 nan 8.270 nan 0.000 0.441 184 Q N 2.930 122.806 119.800 0.125 0.000 2.305 184 Q HA 0.466 4.805 4.340 -0.001 0.000 0.271 184 Q C -1.769 174.280 176.000 0.082 0.000 1.046 184 Q CA -0.645 55.201 55.803 0.072 0.000 0.798 184 Q CB 1.671 30.449 28.738 0.066 0.000 1.286 184 Q HN 0.684 nan 8.270 nan 0.000 0.435 185 N N 1.384 120.085 118.700 0.001 0.000 2.314 185 N HA 0.548 5.288 4.740 -0.001 0.000 0.294 185 N C -1.757 173.744 175.510 -0.014 0.000 1.029 185 N CA -0.276 52.796 53.050 0.038 0.000 0.845 185 N CB 2.464 40.919 38.487 -0.052 0.000 1.321 185 N HN 0.412 nan 8.380 nan 0.000 0.481 186 T N 2.009 116.667 114.554 0.173 0.000 2.881 186 T HA 0.513 4.863 4.350 -0.001 0.000 0.290 186 T C -2.765 172.134 174.700 0.332 0.000 1.000 186 T CA -1.277 60.931 62.100 0.180 0.000 0.978 186 T CB 2.095 71.037 68.868 0.123 0.000 0.997 186 T HN 0.279 nan 8.240 nan 0.000 0.443 187 P HA 0.308 nan 4.420 nan 0.000 0.272 187 P C 0.419 177.836 177.300 0.194 0.000 1.223 187 P CA -0.288 62.995 63.100 0.305 0.000 0.784 187 P CB 1.137 32.979 31.700 0.236 0.000 0.923 188 I N 0.451 121.118 120.570 0.162 0.000 2.400 188 I HA 0.020 4.190 4.170 -0.001 0.000 0.248 188 I C 1.727 177.891 176.117 0.079 0.000 1.109 188 I CA 0.978 62.344 61.300 0.110 0.000 1.425 188 I CB -0.493 37.560 38.000 0.089 0.000 1.094 188 I HN 0.440 nan 8.210 nan 0.000 0.425 189 G N -0.272 108.570 108.800 0.070 0.000 2.525 189 G HA2 0.085 4.045 3.960 -0.001 0.000 0.287 189 G HA3 0.085 4.045 3.960 -0.001 0.000 0.287 189 G C -0.092 174.836 174.900 0.045 0.000 1.350 189 G CA -0.197 44.932 45.100 0.048 0.000 1.039 189 G HN 0.098 nan 8.290 nan 0.000 0.513 190 D N -0.615 119.804 120.400 0.031 0.000 2.395 190 D HA 0.161 4.801 4.640 -0.001 0.000 0.213 190 D C 1.413 177.725 176.300 0.019 0.000 1.110 190 D CA 0.035 54.052 54.000 0.027 0.000 0.835 190 D CB 0.667 41.479 40.800 0.021 0.000 0.965 190 D HN 0.378 nan 8.370 nan 0.000 0.505 191 G N 2.138 110.947 108.800 0.015 0.000 2.651 191 G HA2 0.310 4.270 3.960 -0.001 0.000 0.260 191 G HA3 0.310 4.270 3.960 -0.001 0.000 0.260 191 G C -2.056 172.844 174.900 0.000 0.000 1.216 191 G CA -0.648 44.454 45.100 0.003 0.000 0.913 191 G HN -0.052 nan 8.290 nan 0.000 0.535 192 P HA 0.332 nan 4.420 nan 0.000 0.275 192 P C -0.345 176.935 177.300 -0.032 0.000 1.227 192 P CA -0.119 62.971 63.100 -0.017 0.000 0.781 192 P CB 1.391 33.075 31.700 -0.026 0.000 0.906 193 V N 0.195 120.097 119.914 -0.019 0.000 3.040 193 V HA 0.517 4.637 4.120 -0.001 0.000 0.312 193 V C -0.387 175.693 176.094 -0.023 0.000 1.115 193 V CA -1.265 61.010 62.300 -0.043 0.000 0.998 193 V CB 1.929 33.769 31.823 0.029 0.000 1.042 193 V HN 0.296 nan 8.190 nan 0.000 0.433 194 L N 3.146 124.334 121.223 -0.058 0.000 2.268 194 L HA 0.459 4.798 4.340 -0.001 0.000 0.289 194 L C -0.410 176.467 176.870 0.011 0.000 1.064 194 L CA -0.229 54.566 54.840 -0.075 0.000 0.824 194 L CB 0.916 42.876 42.059 -0.166 0.000 1.202 194 L HN 0.513 nan 8.230 nan 0.000 0.433 195 L N 6.578 127.799 121.223 -0.004 0.000 2.290 195 L HA 0.401 4.740 4.340 -0.001 0.000 0.284 195 L C -1.770 175.090 176.870 -0.017 0.000 1.078 195 L CA -1.612 53.222 54.840 -0.010 0.000 0.815 195 L CB 1.005 43.045 42.059 -0.031 0.000 1.162 195 L HN 0.386 nan 8.230 nan 0.000 0.435 196 P HA 0.227 nan 4.420 nan 0.000 0.282 196 P C -1.132 176.294 177.300 0.210 0.000 1.259 196 P CA -0.668 62.550 63.100 0.197 0.000 0.826 196 P CB 1.399 33.273 31.700 0.291 0.000 1.064 197 D N 0.691 121.311 120.400 0.366 0.000 2.358 197 D HA 0.133 4.773 4.640 -0.001 0.000 0.244 197 D C 0.319 176.673 176.300 0.090 0.000 1.163 197 D CA 0.123 54.200 54.000 0.128 0.000 0.945 197 D CB 0.134 40.960 40.800 0.043 0.000 1.152 197 D HN 0.249 nan 8.370 nan 0.000 0.451 198 N N 1.721 120.403 118.700 -0.029 0.000 2.412 198 N HA 0.046 4.786 4.740 -0.001 0.000 0.254 198 N C 0.215 175.678 175.510 -0.078 0.000 1.232 198 N CA 0.520 53.460 53.050 -0.183 0.000 0.880 198 N CB 0.255 38.616 38.487 -0.209 0.000 1.076 198 N HN 0.494 nan 8.380 nan 0.000 0.458 199 H N -0.776 118.113 119.070 -0.302 0.000 2.950 199 H HA 0.345 4.901 4.556 -0.000 0.000 0.272 199 H C -1.388 173.778 175.328 -0.269 0.000 1.495 199 H CA -0.693 55.218 56.048 -0.229 0.000 1.183 199 H CB 0.434 30.121 29.762 -0.125 0.000 1.867 199 H HN 0.434 nan 8.280 nan 0.000 0.597 200 Y N -0.075 120.279 120.300 0.090 0.000 2.468 200 Y HA 0.547 5.097 4.550 -0.001 0.000 0.342 200 Y C -0.023 175.867 175.900 -0.017 0.000 1.021 200 Y CA -0.970 57.144 58.100 0.022 0.000 1.079 200 Y CB 2.420 40.910 38.460 0.051 0.000 1.226 200 Y HN 0.252 nan 8.280 nan 0.000 0.460 201 L N 3.069 124.353 121.223 0.102 0.000 2.325 201 L HA 0.508 4.848 4.340 -0.001 0.000 0.281 201 L C -1.235 175.546 176.870 -0.149 0.000 1.004 201 L CA -0.589 54.190 54.840 -0.101 0.000 0.823 201 L CB 1.264 43.235 42.059 -0.145 0.000 1.236 201 L HN 0.682 nan 8.230 nan 0.000 0.415 202 c N 2.864 121.311 118.600 -0.254 0.000 2.351 202 c HA 0.593 5.163 4.570 -0.001 0.000 0.326 202 c C -0.391 173.522 174.090 -0.295 0.000 1.272 202 c CA -0.815 55.404 56.329 -0.183 0.000 1.650 202 c CB 0.438 42.881 42.510 -0.111 0.000 2.257 202 c HN 0.466 nan 8.230 nan 0.000 0.505 203 Y N 1.426 121.615 120.300 -0.185 0.000 2.429 203 Y HA 0.566 5.115 4.550 -0.000 0.000 0.342 203 Y C 0.345 176.260 175.900 0.024 0.000 1.004 203 Y CA -0.558 57.492 58.100 -0.084 0.000 1.075 203 Y CB 1.003 39.377 38.460 -0.144 0.000 1.214 203 Y HN 0.555 nan 8.280 nan 0.000 0.455 204 Q N 1.877 121.831 119.800 0.256 0.000 2.274 204 Q HA 0.621 4.960 4.340 -0.001 0.000 0.268 204 Q C -1.386 174.774 176.000 0.266 0.000 1.015 204 Q CA -0.696 55.255 55.803 0.247 0.000 0.775 204 Q CB 2.517 31.380 28.738 0.208 0.000 1.256 204 Q HN 0.675 nan 8.270 nan 0.000 0.442 205 S N 0.931 116.775 115.700 0.239 0.000 2.548 205 S HA 0.871 5.341 4.470 -0.001 0.000 0.286 205 S C -1.270 173.407 174.600 0.128 0.000 1.098 205 S CA -0.764 57.520 58.200 0.140 0.000 0.930 205 S CB 1.919 65.123 63.200 0.007 0.000 1.070 205 S HN 0.645 nan 8.310 nan 0.000 0.480 206 A N 2.586 125.443 122.820 0.062 0.000 2.381 206 A HA 0.759 5.079 4.320 -0.001 0.000 0.299 206 A C -1.128 176.438 177.584 -0.030 0.000 1.049 206 A CA -0.651 51.413 52.037 0.045 0.000 0.715 206 A CB 0.637 19.681 19.000 0.074 0.000 1.222 206 A HN 0.746 nan 8.150 nan 0.000 0.428 207 L N 2.390 123.549 121.223 -0.106 0.000 2.309 207 L HA 0.765 5.104 4.340 -0.001 0.000 0.282 207 L C 0.549 177.364 176.870 -0.093 0.000 1.036 207 L CA -0.404 54.283 54.840 -0.255 0.000 0.806 207 L CB 1.734 43.333 42.059 -0.766 0.000 1.220 207 L HN 0.922 nan 8.230 nan 0.000 0.429 208 S N 1.573 117.313 115.700 0.066 0.000 2.819 208 S HA 0.705 5.174 4.470 -0.001 0.000 0.299 208 S C -1.258 173.444 174.600 0.169 0.000 1.192 208 S CA -1.111 57.203 58.200 0.190 0.000 0.847 208 S CB 2.533 65.787 63.200 0.090 0.000 1.224 208 S HN 0.392 nan 8.310 nan 0.000 0.537 209 K N 0.839 121.300 120.400 0.101 0.000 2.375 209 K HA 0.491 4.811 4.320 -0.001 0.000 0.249 209 K C -1.764 174.965 176.600 0.215 0.000 0.942 209 K CA -0.519 55.816 56.287 0.081 0.000 0.806 209 K CB 1.814 34.303 32.500 -0.019 0.000 1.227 209 K HN 0.791 nan 8.250 nan 0.000 0.430 210 D N 3.427 124.105 120.400 0.463 0.000 2.316 210 D HA 0.127 4.766 4.640 -0.001 0.000 0.245 210 D C -1.334 174.999 176.300 0.056 0.000 1.171 210 D CA -2.048 52.023 54.000 0.118 0.000 0.856 210 D CB 1.199 41.945 40.800 -0.091 0.000 1.090 210 D HN 0.102 nan 8.370 nan 0.000 0.476 211 P HA -0.119 nan 4.420 nan 0.000 0.221 211 P C 0.263 177.555 177.300 -0.014 0.000 1.145 211 P CA 0.735 63.844 63.100 0.015 0.000 0.795 211 P CB 0.460 32.166 31.700 0.010 0.000 0.775 212 N N -0.264 118.409 118.700 -0.044 0.000 2.270 212 N HA 0.035 4.775 4.740 -0.001 0.000 0.198 212 N C 0.200 175.650 175.510 -0.099 0.000 1.117 212 N CA 0.239 53.254 53.050 -0.059 0.000 0.845 212 N CB 0.164 38.618 38.487 -0.055 0.000 0.980 212 N HN 0.243 nan 8.380 nan 0.000 0.486 213 E N 0.909 121.013 120.200 -0.160 0.000 2.134 213 E HA 0.231 4.581 4.350 -0.001 0.000 0.278 213 E C 0.367 176.877 176.600 -0.149 0.000 0.959 213 E CA -0.191 56.047 56.400 -0.270 0.000 0.783 213 E CB 1.026 30.291 29.700 -0.725 0.000 1.095 213 E HN -0.096 nan 8.360 nan 0.000 0.399 214 K N 2.959 123.309 120.400 -0.082 0.000 2.323 214 K HA 0.199 4.518 4.320 -0.001 0.000 0.197 214 K C 0.279 176.898 176.600 0.031 0.000 1.043 214 K CA 0.103 56.383 56.287 -0.011 0.000 0.997 214 K CB 0.369 32.863 32.500 -0.011 0.000 0.807 214 K HN 0.341 nan 8.250 nan 0.000 0.497 215 R N 1.641 122.153 120.500 0.020 0.000 2.679 215 R HA 0.028 4.368 4.340 -0.001 0.000 0.269 215 R C -0.141 176.289 176.300 0.218 0.000 1.076 215 R CA -0.490 55.663 56.100 0.088 0.000 1.160 215 R CB 0.254 30.594 30.300 0.067 0.000 1.054 215 R HN -0.041 nan 8.270 nan 0.000 0.507 216 D N 1.828 122.377 120.400 0.249 0.000 2.417 216 D HA -0.006 4.633 4.640 -0.001 0.000 0.250 216 D C -0.448 176.184 176.300 0.552 0.000 1.166 216 D CA 0.719 54.941 54.000 0.370 0.000 0.881 216 D CB 0.387 41.374 40.800 0.312 0.000 1.164 216 D HN 0.548 nan 8.370 nan 0.000 0.467 217 H N 1.475 120.670 119.070 0.208 0.000 2.948 217 H HA 0.490 5.045 4.556 -0.001 0.000 0.315 217 H C -1.665 173.174 175.328 -0.816 0.000 1.360 217 H CA -1.132 54.819 56.048 -0.161 0.000 1.125 217 H CB 0.732 30.438 29.762 -0.095 0.000 1.844 217 H HN 0.436 nan 8.280 nan 0.000 0.529 218 M N 2.124 121.121 119.600 -1.004 0.000 2.324 218 M HA 0.465 4.945 4.480 -0.001 0.000 0.288 218 M C -2.052 174.141 176.300 -0.179 0.000 1.097 218 M CA -0.768 54.075 55.300 -0.761 0.000 0.928 218 M CB 2.029 34.057 32.600 -0.953 0.000 1.648 218 M HN 0.377 nan 8.290 nan 0.000 0.460 219 V N 5.265 125.139 119.914 -0.067 0.000 2.394 219 V HA 0.574 4.694 4.120 -0.001 0.000 0.282 219 V C -0.889 175.204 176.094 -0.001 0.000 1.031 219 V CA -0.703 61.590 62.300 -0.012 0.000 0.881 219 V CB 1.543 33.377 31.823 0.018 0.000 0.982 219 V HN 0.778 nan 8.190 nan 0.000 0.451 220 L N 6.267 127.496 121.223 0.011 0.000 2.362 220 L HA 0.758 5.098 4.340 -0.001 0.000 0.275 220 L C -1.143 175.702 176.870 -0.042 0.000 0.998 220 L CA -0.423 54.429 54.840 0.021 0.000 0.820 220 L CB 1.708 43.868 42.059 0.169 0.000 1.270 220 L HN 0.611 nan 8.230 nan 0.000 0.415 221 L N 4.419 125.607 121.223 -0.057 0.000 2.333 221 L HA 0.675 5.015 4.340 -0.001 0.000 0.280 221 L C -0.984 175.811 176.870 -0.125 0.000 1.004 221 L CA 0.117 54.884 54.840 -0.122 0.000 0.820 221 L CB 1.556 43.574 42.059 -0.068 0.000 1.247 221 L HN 0.825 nan 8.230 nan 0.000 0.416 222 E N 3.776 123.830 120.200 -0.242 0.000 2.292 222 E HA 0.510 4.859 4.350 -0.001 0.000 0.272 222 E C -1.899 174.500 176.600 -0.334 0.000 0.881 222 E CA -0.570 55.746 56.400 -0.140 0.000 0.754 222 E CB 1.384 31.076 29.700 -0.014 0.000 1.201 222 E HN 0.507 nan 8.360 nan 0.000 0.425 223 F N 2.776 122.752 119.950 0.044 0.000 2.467 223 F HA 0.469 4.996 4.527 -0.001 0.000 0.336 223 F C -0.635 175.127 175.800 -0.063 0.000 1.123 223 F CA -0.685 57.323 58.000 0.013 0.000 0.964 223 F CB 1.944 40.954 39.000 0.018 0.000 1.136 223 F HN 0.150 nan 8.300 nan 0.000 0.447 224 V N 2.441 122.373 119.914 0.030 0.000 2.483 224 V HA 0.602 4.722 4.120 -0.001 0.000 0.297 224 V C -0.581 175.407 176.094 -0.176 0.000 1.027 224 V CA -0.617 61.524 62.300 -0.264 0.000 0.855 224 V CB 1.894 33.495 31.823 -0.369 0.000 0.995 224 V HN 0.786 nan 8.190 nan 0.000 0.424 225 T N 3.665 118.077 114.554 -0.236 0.000 2.881 225 T HA 0.737 5.087 4.350 -0.001 0.000 0.290 225 T C 0.024 174.570 174.700 -0.257 0.000 1.000 225 T CA -0.309 61.683 62.100 -0.180 0.000 0.978 225 T CB 1.838 70.652 68.868 -0.089 0.000 0.997 225 T HN 0.946 nan 8.240 nan 0.000 0.443 226 A N 2.286 124.876 122.820 -0.383 0.000 2.302 226 A HA 0.968 5.288 4.320 -0.001 0.000 0.285 226 A C 0.095 177.545 177.584 -0.223 0.000 1.105 226 A CA -0.450 51.322 52.037 -0.442 0.000 0.816 226 A CB 0.426 18.676 19.000 -1.251 0.000 1.067 226 A HN 1.305 nan 8.150 nan 0.000 0.489 227 A N -0.783 122.007 122.820 -0.050 0.000 2.601 227 A HA 0.769 5.089 4.320 -0.001 0.000 0.291 227 A C 0.355 178.039 177.584 0.165 0.000 1.075 227 A CA 0.114 52.178 52.037 0.045 0.000 0.671 227 A CB 0.410 19.454 19.000 0.074 0.000 1.277 227 A HN 2.595 nan 8.150 nan 0.000 0.417 228 G N -0.764 108.140 108.800 0.174 0.000 2.545 228 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.195 228 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.195 228 G C 0.092 175.061 174.900 0.115 0.000 1.009 228 G CA 0.058 45.294 45.100 0.226 0.000 0.703 228 G HN 0.951 nan 8.290 nan 0.000 0.479 229 I N 2.463 123.034 120.570 0.001 0.000 2.575 229 I HA 0.336 4.505 4.170 -0.001 0.000 0.285 229 I C 1.351 177.489 176.117 0.036 0.000 1.085 229 I CA 0.132 61.388 61.300 -0.073 0.000 1.403 229 I CB 0.992 38.803 38.000 -0.314 0.000 1.409 229 I HN 0.152 nan 8.210 nan 0.000 0.557 230 T N 4.576 119.148 114.554 0.030 0.000 2.932 230 T HA 0.006 4.356 4.350 -0.001 0.000 0.312 230 T C 1.207 175.920 174.700 0.023 0.000 1.071 230 T CA 0.331 62.465 62.100 0.056 0.000 1.128 230 T CB 0.138 69.044 68.868 0.063 0.000 0.984 230 T HN 0.531 nan 8.240 nan 0.000 0.549 231 H N 1.928 120.988 119.070 -0.016 0.000 2.482 231 H HA 0.396 4.951 4.556 -0.001 0.000 0.286 231 H C 1.229 176.552 175.328 -0.009 0.000 1.017 231 H CA 0.931 56.922 56.048 -0.094 0.000 1.322 231 H CB 0.264 29.892 29.762 -0.223 0.000 1.426 231 H HN 0.808 nan 8.280 nan 0.000 0.546 232 G N 0.000 108.870 108.800 0.116 0.000 5.446 232 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 232 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 232 G CA 0.000 nan 45.100 nan 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925