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 1ljl_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKKTIYFICT GNSCRSQMAE GWGKEILGEG WNVYSAGIET HGVNPKAIEA DATA SEQUENCE MKEVDIDISN HTSDLIDNDI LKQSDLVVTL CSDADNNCPI LPPNVKKEHW DATA SEQUENCE GFDDPAGKEW SEFQRVRDEI KLAIEKFKLR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.223 176.300 -0.129 0.000 2.045 2 D CA 0.000 53.952 54.000 -0.081 0.000 0.868 2 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 3 K N 1.526 121.854 120.400 -0.120 0.000 2.350 3 K HA 0.270 4.590 4.320 -0.001 0.000 0.279 3 K C -0.092 176.363 176.600 -0.241 0.000 1.027 3 K CA 0.161 56.344 56.287 -0.174 0.000 0.969 3 K CB 1.146 33.594 32.500 -0.087 0.000 0.954 3 K HN 0.134 nan 8.250 nan 0.000 0.474 4 K N 0.956 121.068 120.400 -0.481 0.000 2.148 4 K HA 0.288 4.608 4.320 -0.001 0.000 0.239 4 K C -0.228 176.240 176.600 -0.220 0.000 1.018 4 K CA -0.444 55.506 56.287 -0.563 0.000 0.923 4 K CB 1.158 32.905 32.500 -1.255 0.000 1.117 4 K HN 0.410 nan 8.250 nan 0.000 0.477 5 T N 1.113 115.683 114.554 0.026 0.000 2.879 5 T HA 0.415 4.765 4.350 -0.001 0.000 0.290 5 T C -0.946 174.002 174.700 0.414 0.000 0.993 5 T CA -0.589 61.675 62.100 0.273 0.000 0.975 5 T CB 0.833 69.801 68.868 0.167 0.000 0.981 5 T HN 0.423 nan 8.240 nan 0.000 0.439 6 I N 3.103 123.888 120.570 0.359 0.000 2.474 6 I HA 0.556 4.725 4.170 -0.001 0.000 0.294 6 I C -1.529 174.544 176.117 -0.073 0.000 1.005 6 I CA -1.139 60.154 61.300 -0.012 0.000 1.113 6 I CB 1.615 39.359 38.000 -0.427 0.000 1.289 6 I HN 0.736 nan 8.210 nan 0.000 0.436 7 Y N 7.361 127.446 120.300 -0.357 0.000 2.363 7 Y HA 0.434 4.984 4.550 0.000 0.000 0.325 7 Y C -1.265 174.427 175.900 -0.346 0.000 0.984 7 Y CA -1.095 56.880 58.100 -0.210 0.000 1.248 7 Y CB 1.113 39.526 38.460 -0.078 0.000 1.116 7 Y HN 0.433 nan 8.280 nan 0.000 0.470 8 F N 6.329 126.300 119.950 0.034 0.000 2.424 8 F HA 0.337 4.864 4.527 -0.001 0.000 0.356 8 F C -0.191 175.492 175.800 -0.196 0.000 1.110 8 F CA -0.588 57.332 58.000 -0.134 0.000 1.161 8 F CB 0.600 39.549 39.000 -0.085 0.000 1.115 8 F HN 0.221 nan 8.300 nan 0.000 0.507 9 I N 4.220 124.761 120.570 -0.049 0.000 2.436 9 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 9 I C -0.200 175.897 176.117 -0.034 0.000 1.010 9 I CA -0.901 60.323 61.300 -0.127 0.000 1.098 9 I CB 1.152 39.014 38.000 -0.230 0.000 1.266 9 I HN 0.647 nan 8.210 nan 0.000 0.434 10 C N 2.609 121.889 119.300 -0.033 0.000 2.889 10 C HA 0.580 5.040 4.460 -0.001 0.000 0.307 10 C C 1.772 176.729 174.990 -0.056 0.000 1.251 10 C CA -0.305 58.708 59.018 -0.007 0.000 1.593 10 C CB 1.305 29.058 27.740 0.022 0.000 2.104 10 C HN 0.899 nan 8.230 nan 0.000 0.476 11 T N 1.952 116.476 114.554 -0.051 0.000 2.594 11 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 11 T C 1.518 176.055 174.700 -0.272 0.000 1.070 11 T CA 2.770 64.806 62.100 -0.107 0.000 1.166 11 T CB -0.757 68.091 68.868 -0.035 0.000 0.862 11 T HN 1.198 nan 8.240 nan 0.000 0.436 12 G N -0.073 108.493 108.800 -0.390 0.000 3.393 12 G HA2 0.202 4.161 3.960 -0.001 0.000 0.255 12 G HA3 0.202 4.161 3.960 -0.001 0.000 0.255 12 G C 0.287 175.057 174.900 -0.218 0.000 1.097 12 G CA -0.065 44.639 45.100 -0.660 0.000 0.780 12 G HN 0.699 nan 8.290 nan 0.000 0.540 13 N N 0.111 118.751 118.700 -0.100 0.000 2.714 13 N HA -0.285 4.455 4.740 -0.001 0.000 0.252 13 N C 1.413 176.948 175.510 0.042 0.000 1.014 13 N CA 0.377 53.419 53.050 -0.013 0.000 0.735 13 N CB -0.476 38.007 38.487 -0.006 0.000 0.924 13 N HN 0.475 nan 8.380 nan 0.000 0.540 14 S N -1.973 113.764 115.700 0.062 0.000 2.811 14 S HA 0.157 4.626 4.470 -0.001 0.000 0.237 14 S C 1.622 176.306 174.600 0.141 0.000 1.038 14 S CA 0.604 58.877 58.200 0.121 0.000 0.881 14 S CB 0.457 63.763 63.200 0.175 0.000 0.815 14 S HN 0.461 nan 8.310 nan 0.000 0.582 15 C N 1.227 120.601 119.300 0.123 0.000 2.823 15 C HA 0.470 4.929 4.460 -0.001 0.000 0.271 15 C C 2.825 177.832 174.990 0.028 0.000 1.880 15 C CA 0.019 59.113 59.018 0.126 0.000 1.844 15 C CB -0.877 26.915 27.740 0.087 0.000 1.511 15 C HN 0.520 nan 8.230 nan 0.000 0.770 16 R N 2.367 122.849 120.500 -0.030 0.000 2.083 16 R HA -0.149 4.190 4.340 -0.001 0.000 0.237 16 R C 2.320 178.570 176.300 -0.084 0.000 1.137 16 R CA 2.162 58.214 56.100 -0.080 0.000 0.951 16 R CB -0.530 29.750 30.300 -0.032 0.000 0.851 16 R HN 0.716 nan 8.270 nan 0.000 0.434 17 S N 0.396 116.082 115.700 -0.022 0.000 2.428 17 S HA -0.096 4.373 4.470 -0.001 0.000 0.230 17 S C 1.862 176.464 174.600 0.003 0.000 1.014 17 S CA 0.574 58.769 58.200 -0.009 0.000 0.957 17 S CB -0.010 63.220 63.200 0.049 0.000 0.784 17 S HN 0.207 nan 8.310 nan 0.000 0.499 18 Q N 0.885 120.714 119.800 0.049 0.000 2.123 18 Q HA 0.168 4.507 4.340 -0.001 0.000 0.199 18 Q C 2.258 178.304 176.000 0.076 0.000 0.966 18 Q CA 1.137 57.018 55.803 0.130 0.000 0.845 18 Q CB -0.416 28.415 28.738 0.155 0.000 0.907 18 Q HN 0.635 nan 8.270 nan 0.000 0.439 19 M N -0.250 119.347 119.600 -0.004 0.000 2.200 19 M HA -0.048 4.431 4.480 -0.001 0.000 0.265 19 M C 2.214 178.485 176.300 -0.049 0.000 1.066 19 M CA 1.238 56.509 55.300 -0.048 0.000 1.127 19 M CB -0.300 32.304 32.600 0.007 0.000 1.379 19 M HN 0.112 nan 8.290 nan 0.000 0.420 20 A N 0.030 122.731 122.820 -0.199 0.000 1.969 20 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 20 A C 1.992 179.259 177.584 -0.527 0.000 1.169 20 A CA 1.711 53.408 52.037 -0.567 0.000 0.635 20 A CB -0.649 17.633 19.000 -1.196 0.000 0.810 20 A HN 0.546 nan 8.150 nan 0.000 0.445 21 E N -0.519 119.570 120.200 -0.185 0.000 2.072 21 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 21 E C 2.077 178.763 176.600 0.142 0.000 0.982 21 E CA 0.861 57.313 56.400 0.088 0.000 0.803 21 E CB -0.338 29.434 29.700 0.120 0.000 0.755 21 E HN 0.519 nan 8.360 nan 0.000 0.453 22 G N 0.236 109.103 108.800 0.112 0.000 2.421 22 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 22 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 22 G C 1.131 175.998 174.900 -0.056 0.000 1.171 22 G CA 0.609 45.698 45.100 -0.018 0.000 0.775 22 G HN 0.361 nan 8.290 nan 0.000 0.543 23 W N 0.771 122.045 121.300 -0.043 0.000 2.388 23 W HA 0.117 4.776 4.660 -0.002 0.000 0.294 23 W C 2.803 179.326 176.519 0.008 0.000 1.212 23 W CA 0.548 57.868 57.345 -0.042 0.000 1.271 23 W CB -0.166 29.235 29.460 -0.098 0.000 1.126 23 W HN 0.224 nan 8.180 nan 0.000 0.535 24 G N 0.510 109.462 108.800 0.254 0.000 2.418 24 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 24 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 24 G C 1.380 176.409 174.900 0.216 0.000 1.158 24 G CA 0.964 46.224 45.100 0.267 0.000 0.771 24 G HN 0.187 nan 8.290 nan 0.000 0.545 25 K N 0.056 120.559 120.400 0.171 0.000 2.209 25 K HA -0.026 4.294 4.320 -0.001 0.000 0.204 25 K C 2.397 179.072 176.600 0.124 0.000 1.048 25 K CA 1.057 57.420 56.287 0.128 0.000 0.940 25 K CB 0.058 32.617 32.500 0.099 0.000 0.729 25 K HN 0.286 nan 8.250 nan 0.000 0.451 26 E N 0.334 120.617 120.200 0.138 0.000 2.057 26 E HA -0.013 4.336 4.350 -0.001 0.000 0.190 26 E C 2.107 178.801 176.600 0.158 0.000 0.969 26 E CA 0.751 57.231 56.400 0.133 0.000 0.812 26 E CB 0.082 29.860 29.700 0.130 0.000 0.777 26 E HN 0.257 nan 8.360 nan 0.000 0.455 27 I N 0.881 121.568 120.570 0.195 0.000 2.286 27 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 27 I C 2.031 178.243 176.117 0.158 0.000 1.104 27 I CA 0.961 62.363 61.300 0.169 0.000 1.397 27 I CB -0.006 38.097 38.000 0.170 0.000 1.072 27 I HN -0.027 nan 8.210 nan 0.000 0.417 28 L N 0.270 121.599 121.223 0.176 0.000 2.640 28 L HA 0.257 4.596 4.340 -0.001 0.000 0.230 28 L C 2.295 179.345 176.870 0.301 0.000 1.123 28 L CA 0.045 55.007 54.840 0.204 0.000 0.900 28 L CB -0.360 41.726 42.059 0.045 0.000 1.146 28 L HN 0.186 nan 8.230 nan 0.000 0.484 29 G N 0.285 109.214 108.800 0.215 0.000 2.499 29 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.221 29 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.221 29 G C 1.368 176.368 174.900 0.167 0.000 1.109 29 G CA 0.739 45.948 45.100 0.181 0.000 0.749 29 G HN 0.302 nan 8.290 nan 0.000 0.568 30 E N 0.089 120.395 120.200 0.177 0.000 2.031 30 E HA 0.043 4.393 4.350 -0.001 0.000 0.193 30 E C 2.321 178.984 176.600 0.105 0.000 0.994 30 E CA 1.387 57.864 56.400 0.128 0.000 0.800 30 E CB -0.375 29.397 29.700 0.121 0.000 0.752 30 E HN 0.266 nan 8.360 nan 0.000 0.447 31 G N -1.641 107.246 108.800 0.145 0.000 3.993 31 G HA2 0.259 4.218 3.960 -0.001 0.000 0.294 31 G HA3 0.259 4.218 3.960 -0.001 0.000 0.294 31 G C -1.076 173.706 174.900 -0.197 0.000 1.043 31 G CA -0.510 44.569 45.100 -0.035 0.000 0.839 31 G HN -0.020 nan 8.290 nan 0.000 0.516 32 W N 0.409 121.741 121.300 0.053 0.000 2.883 32 W HA 0.491 5.153 4.660 0.002 0.000 0.335 32 W C -0.701 175.821 176.519 0.005 0.000 1.083 32 W CA -0.982 56.396 57.345 0.055 0.000 1.233 32 W CB 1.408 30.935 29.460 0.111 0.000 1.412 32 W HN -0.177 nan 8.180 nan 0.000 0.490 33 N N 2.027 120.850 118.700 0.205 0.000 2.425 33 N HA 0.474 5.214 4.740 -0.001 0.000 0.268 33 N C -1.241 174.214 175.510 -0.091 0.000 0.991 33 N CA -0.345 52.696 53.050 -0.015 0.000 0.931 33 N CB 1.971 40.477 38.487 0.031 0.000 1.130 33 N HN 0.096 nan 8.380 nan 0.000 0.493 34 V N 3.479 123.217 119.914 -0.293 0.000 2.459 34 V HA 0.507 4.626 4.120 -0.001 0.000 0.295 34 V C -0.807 175.006 176.094 -0.468 0.000 1.029 34 V CA -0.594 61.599 62.300 -0.178 0.000 0.874 34 V CB 0.469 32.341 31.823 0.081 0.000 0.985 34 V HN 0.519 nan 8.190 nan 0.000 0.438 35 Y N 1.475 121.862 120.300 0.145 0.000 2.609 35 Y HA 0.749 5.298 4.550 -0.002 0.000 0.342 35 Y C 0.281 176.386 175.900 0.342 0.000 1.058 35 Y CA -0.813 57.375 58.100 0.147 0.000 1.055 35 Y CB 2.534 40.982 38.460 -0.019 0.000 1.292 35 Y HN 0.664 nan 8.280 nan 0.000 0.476 36 S N 0.567 116.551 115.700 0.472 0.000 2.546 36 S HA 0.992 5.461 4.470 -0.001 0.000 0.274 36 S C -1.103 173.641 174.600 0.239 0.000 1.121 36 S CA -0.385 58.012 58.200 0.329 0.000 0.887 36 S CB 2.152 65.472 63.200 0.201 0.000 1.094 36 S HN 1.235 nan 8.310 nan 0.000 0.474 37 A N 0.895 123.719 122.820 0.007 0.000 2.557 37 A HA 1.047 5.366 4.320 -0.001 0.000 0.292 37 A C -0.143 177.365 177.584 -0.128 0.000 1.139 37 A CA -0.479 51.523 52.037 -0.059 0.000 0.665 37 A CB 0.884 19.818 19.000 -0.109 0.000 1.285 37 A HN 2.024 nan 8.150 nan 0.000 0.433 38 G N -1.370 107.362 108.800 -0.113 0.000 2.682 38 G HA2 0.510 4.470 3.960 -0.001 0.000 0.290 38 G HA3 0.510 4.470 3.960 -0.001 0.000 0.290 38 G C 0.074 174.907 174.900 -0.112 0.000 1.425 38 G CA -0.381 44.645 45.100 -0.124 0.000 0.807 38 G HN 0.467 nan 8.290 nan 0.000 0.482 39 I N -0.280 120.224 120.570 -0.112 0.000 2.353 39 I HA 0.047 4.216 4.170 -0.001 0.000 0.248 39 I C 1.276 177.350 176.117 -0.071 0.000 1.119 39 I CA 1.411 62.662 61.300 -0.081 0.000 1.417 39 I CB -1.125 36.835 38.000 -0.066 0.000 1.078 39 I HN 0.675 nan 8.210 nan 0.000 0.421 40 E N 0.525 120.654 120.200 -0.118 0.000 2.410 40 E HA 0.464 4.814 4.350 -0.001 0.000 0.269 40 E C -0.655 175.853 176.600 -0.154 0.000 0.937 40 E CA -0.817 55.524 56.400 -0.099 0.000 0.793 40 E CB 1.534 31.207 29.700 -0.045 0.000 1.314 40 E HN 0.035 nan 8.360 nan 0.000 0.447 41 T N -1.734 112.793 114.554 -0.044 0.000 2.772 41 T HA 0.363 4.713 4.350 -0.001 0.000 0.288 41 T C -0.259 174.522 174.700 0.135 0.000 0.994 41 T CA -0.668 61.430 62.100 -0.003 0.000 0.951 41 T CB 0.458 69.347 68.868 0.035 0.000 0.933 41 T HN 0.601 nan 8.240 nan 0.000 0.447 42 H N 2.085 121.176 119.070 0.035 0.000 2.586 42 H HA 0.471 5.027 4.556 -0.001 0.000 0.273 42 H C 1.393 176.746 175.328 0.042 0.000 0.997 42 H CA -0.316 55.755 56.048 0.038 0.000 1.177 42 H CB 0.578 30.366 29.762 0.043 0.000 1.471 42 H HN 1.167 nan 8.280 nan 0.000 0.538 43 G N 0.903 109.795 108.800 0.153 0.000 2.690 43 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 43 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 43 G C -0.642 174.324 174.900 0.110 0.000 1.277 43 G CA -0.636 44.529 45.100 0.107 0.000 0.799 43 G HN 0.111 nan 8.290 nan 0.000 0.613 44 V N 2.672 122.641 119.914 0.093 0.000 2.439 44 V HA 0.196 4.315 4.120 -0.001 0.000 0.271 44 V C 1.113 177.258 176.094 0.086 0.000 1.040 44 V CA -0.654 61.704 62.300 0.098 0.000 1.002 44 V CB 1.226 33.105 31.823 0.093 0.000 1.000 44 V HN 0.770 nan 8.190 nan 0.000 0.477 45 N N 7.128 125.896 118.700 0.114 0.000 2.440 45 N HA 0.076 4.816 4.740 -0.001 0.000 0.265 45 N C -1.581 173.959 175.510 0.049 0.000 1.239 45 N CA -1.323 51.792 53.050 0.109 0.000 0.909 45 N CB 1.768 40.379 38.487 0.206 0.000 1.066 45 N HN 0.301 nan 8.380 nan 0.000 0.474 46 P HA -0.121 nan 4.420 nan 0.000 0.218 46 P C 0.772 177.998 177.300 -0.124 0.000 1.148 46 P CA 1.456 64.518 63.100 -0.063 0.000 0.822 46 P CB 0.349 31.999 31.700 -0.083 0.000 0.784 47 K N -0.824 119.468 120.400 -0.180 0.000 2.155 47 K HA 0.005 4.324 4.320 -0.001 0.000 0.203 47 K C 2.061 178.513 176.600 -0.247 0.000 1.052 47 K CA 1.223 57.284 56.287 -0.377 0.000 0.948 47 K CB -0.423 31.668 32.500 -0.682 0.000 0.728 47 K HN 0.063 nan 8.250 nan 0.000 0.448 48 A N 1.333 124.158 122.820 0.009 0.000 1.929 48 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 48 A C 2.042 179.670 177.584 0.072 0.000 1.176 48 A CA 1.002 53.172 52.037 0.222 0.000 0.628 48 A CB -0.411 18.751 19.000 0.270 0.000 0.816 48 A HN 0.135 nan 8.150 nan 0.000 0.444 49 I N -0.683 119.889 120.570 0.003 0.000 2.252 49 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 49 I C 2.555 178.648 176.117 -0.040 0.000 1.102 49 I CA 1.670 62.941 61.300 -0.050 0.000 1.385 49 I CB -0.257 37.709 38.000 -0.058 0.000 1.064 49 I HN 0.491 nan 8.210 nan 0.000 0.414 50 E N 1.243 121.432 120.200 -0.019 0.000 2.106 50 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 50 E C 2.297 178.998 176.600 0.169 0.000 0.984 50 E CA 1.118 57.532 56.400 0.022 0.000 0.806 50 E CB 0.035 29.678 29.700 -0.095 0.000 0.750 50 E HN 0.469 nan 8.360 nan 0.000 0.458 51 A N 0.804 123.772 122.820 0.247 0.000 1.933 51 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 51 A C 2.070 179.669 177.584 0.025 0.000 1.175 51 A CA 1.295 53.440 52.037 0.180 0.000 0.628 51 A CB -0.247 18.872 19.000 0.199 0.000 0.814 51 A HN 0.247 nan 8.150 nan 0.000 0.444 52 M N -0.666 118.904 119.600 -0.051 0.000 2.388 52 M HA 0.032 4.512 4.480 -0.001 0.000 0.265 52 M C 1.947 178.143 176.300 -0.173 0.000 1.088 52 M CA 1.243 56.417 55.300 -0.208 0.000 1.134 52 M CB -1.025 31.406 32.600 -0.281 0.000 1.384 52 M HN 0.516 nan 8.290 nan 0.000 0.447 53 K N 0.912 121.258 120.400 -0.090 0.000 2.148 53 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 53 K C 1.606 178.182 176.600 -0.040 0.000 1.050 53 K CA 1.134 57.380 56.287 -0.068 0.000 0.942 53 K CB 0.144 32.618 32.500 -0.043 0.000 0.724 53 K HN 0.374 nan 8.250 nan 0.000 0.446 54 E N 0.168 120.365 120.200 -0.005 0.000 2.150 54 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 54 E C 1.389 177.987 176.600 -0.004 0.000 0.985 54 E CA 1.360 57.773 56.400 0.022 0.000 0.814 54 E CB 0.216 29.957 29.700 0.068 0.000 0.752 54 E HN 0.270 nan 8.360 nan 0.000 0.466 55 V N -1.791 118.090 119.914 -0.055 0.000 3.249 55 V HA 0.101 4.221 4.120 -0.001 0.000 0.338 55 V C -0.440 175.590 176.094 -0.106 0.000 1.363 55 V CA -0.148 62.115 62.300 -0.062 0.000 1.205 55 V CB -0.301 31.471 31.823 -0.085 0.000 1.164 55 V HN 0.063 nan 8.190 nan 0.000 0.458 56 D N 0.532 120.879 120.400 -0.088 0.000 2.837 56 D HA -0.191 4.448 4.640 -0.001 0.000 0.230 56 D C -0.016 176.212 176.300 -0.120 0.000 1.152 56 D CA 1.077 55.029 54.000 -0.079 0.000 0.736 56 D CB -1.118 39.659 40.800 -0.038 0.000 1.084 56 D HN 0.587 nan 8.370 nan 0.000 0.429 57 I N 0.762 121.215 120.570 -0.194 0.000 2.389 57 I HA 0.134 4.304 4.170 -0.001 0.000 0.288 57 I C 0.348 176.340 176.117 -0.210 0.000 0.999 57 I CA -0.638 60.523 61.300 -0.231 0.000 1.129 57 I CB 1.967 39.726 38.000 -0.401 0.000 1.288 57 I HN -0.232 nan 8.210 nan 0.000 0.444 58 D N 7.781 128.084 120.400 -0.162 0.000 2.347 58 D HA 0.246 4.885 4.640 -0.001 0.000 0.235 58 D C 0.436 176.593 176.300 -0.239 0.000 1.149 58 D CA -0.159 53.746 54.000 -0.157 0.000 0.850 58 D CB 1.199 41.942 40.800 -0.095 0.000 1.061 58 D HN 0.593 nan 8.370 nan 0.000 0.487 59 I N 1.164 121.533 120.570 -0.335 0.000 3.936 59 I HA 0.121 4.290 4.170 -0.001 0.000 0.330 59 I C 1.387 177.270 176.117 -0.390 0.000 1.509 59 I CA -0.426 60.470 61.300 -0.673 0.000 1.126 59 I CB 0.354 37.850 38.000 -0.839 0.000 1.115 59 I HN 0.101 nan 8.210 nan 0.000 0.424 60 S N 1.721 117.311 115.700 -0.183 0.000 2.447 60 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 60 S C 1.535 176.128 174.600 -0.013 0.000 1.006 60 S CA 1.216 59.370 58.200 -0.078 0.000 0.957 60 S CB -0.724 62.441 63.200 -0.058 0.000 0.773 60 S HN 0.769 nan 8.310 nan 0.000 0.507 61 N N 0.515 119.225 118.700 0.017 0.000 2.270 61 N HA 0.022 4.761 4.740 -0.001 0.000 0.198 61 N C -0.093 175.531 175.510 0.190 0.000 1.117 61 N CA -0.231 52.871 53.050 0.087 0.000 0.845 61 N CB -0.859 37.674 38.487 0.078 0.000 0.980 61 N HN 0.581 nan 8.380 nan 0.000 0.486 62 H N 0.555 119.639 119.070 0.022 0.000 2.615 62 H HA 0.225 4.780 4.556 -0.001 0.000 0.363 62 H C 0.322 175.677 175.328 0.044 0.000 1.148 62 H CA 0.040 56.111 56.048 0.038 0.000 1.401 62 H CB 1.096 30.878 29.762 0.033 0.000 1.461 62 H HN 0.206 nan 8.280 nan 0.000 0.588 63 T N -1.007 113.633 114.554 0.143 0.000 2.916 63 T HA 0.258 4.607 4.350 -0.001 0.000 0.292 63 T C -0.152 174.601 174.700 0.088 0.000 1.055 63 T CA -1.113 61.046 62.100 0.098 0.000 1.009 63 T CB 1.876 70.787 68.868 0.072 0.000 1.118 63 T HN 0.414 nan 8.240 nan 0.000 0.497 64 S N 1.395 117.141 115.700 0.077 0.000 2.410 64 S HA 0.399 4.869 4.470 -0.001 0.000 0.304 64 S C -1.013 173.617 174.600 0.050 0.000 1.095 64 S CA -0.678 57.561 58.200 0.065 0.000 1.089 64 S CB -0.550 62.691 63.200 0.068 0.000 0.968 64 S HN 0.668 nan 8.310 nan 0.000 0.480 65 D N 3.662 124.091 120.400 0.047 0.000 2.419 65 D HA 0.362 5.001 4.640 -0.001 0.000 0.234 65 D C -0.150 176.165 176.300 0.025 0.000 1.014 65 D CA -0.565 53.461 54.000 0.043 0.000 0.919 65 D CB 1.465 42.303 40.800 0.063 0.000 1.366 65 D HN 0.379 nan 8.370 nan 0.000 0.490 66 L N 0.741 121.976 121.223 0.020 0.000 2.456 66 L HA 0.342 4.682 4.340 -0.001 0.000 0.257 66 L C 0.712 177.598 176.870 0.026 0.000 1.162 66 L CA -0.764 54.078 54.840 0.003 0.000 0.808 66 L CB 0.624 42.686 42.059 0.005 0.000 1.136 66 L HN 0.211 nan 8.230 nan 0.000 0.466 67 I N 1.357 121.927 120.570 0.000 0.000 2.683 67 I HA -0.071 4.098 4.170 -0.001 0.000 0.286 67 I C 0.295 176.465 176.117 0.089 0.000 1.175 67 I CA 0.620 61.941 61.300 0.036 0.000 1.429 67 I CB 0.159 38.134 38.000 -0.043 0.000 1.371 67 I HN 0.541 nan 8.210 nan 0.000 0.569 68 D N 6.026 126.529 120.400 0.172 0.000 2.256 68 D HA 0.118 4.757 4.640 -0.001 0.000 0.240 68 D C 0.534 176.870 176.300 0.061 0.000 1.062 68 D CA -0.521 53.521 54.000 0.071 0.000 0.832 68 D CB 1.133 41.935 40.800 0.004 0.000 1.135 68 D HN 0.440 nan 8.370 nan 0.000 0.484 69 N N 2.696 121.409 118.700 0.021 0.000 2.289 69 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 69 N C 0.761 176.258 175.510 -0.022 0.000 1.016 69 N CA 0.877 53.934 53.050 0.011 0.000 0.872 69 N CB 0.207 38.695 38.487 0.002 0.000 0.973 69 N HN 0.565 nan 8.380 nan 0.000 0.433 70 D N 0.627 120.993 120.400 -0.057 0.000 2.194 70 D HA 0.044 4.684 4.640 -0.001 0.000 0.204 70 D C 2.058 178.264 176.300 -0.157 0.000 0.964 70 D CA 0.330 54.275 54.000 -0.091 0.000 0.846 70 D CB 0.141 40.885 40.800 -0.094 0.000 0.962 70 D HN 0.301 nan 8.370 nan 0.000 0.490 71 I N 0.795 121.220 120.570 -0.242 0.000 2.353 71 I HA -0.175 3.994 4.170 -0.001 0.000 0.248 71 I C 2.474 178.387 176.117 -0.340 0.000 1.119 71 I CA 0.471 61.488 61.300 -0.472 0.000 1.417 71 I CB -0.068 37.395 38.000 -0.896 0.000 1.078 71 I HN -0.053 nan 8.210 nan 0.000 0.421 72 L N 0.568 121.735 121.223 -0.094 0.000 2.046 72 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 72 L C 2.653 179.527 176.870 0.007 0.000 1.077 72 L CA 1.472 56.353 54.840 0.069 0.000 0.747 72 L CB -0.502 41.628 42.059 0.117 0.000 0.896 72 L HN 0.210 nan 8.230 nan 0.000 0.432 73 K N -0.414 119.970 120.400 -0.027 0.000 2.097 73 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 73 K C 1.798 178.379 176.600 -0.032 0.000 1.049 73 K CA 1.083 57.355 56.287 -0.025 0.000 0.933 73 K CB 0.099 32.579 32.500 -0.034 0.000 0.717 73 K HN 0.324 nan 8.250 nan 0.000 0.442 74 Q N 0.007 119.770 119.800 -0.062 0.000 2.319 74 Q HA 0.117 4.457 4.340 -0.001 0.000 0.202 74 Q C 0.064 176.045 176.000 -0.031 0.000 0.896 74 Q CA 0.099 55.869 55.803 -0.054 0.000 0.942 74 Q CB 0.938 29.629 28.738 -0.078 0.000 1.083 74 Q HN 0.014 nan 8.270 nan 0.000 0.510 75 S N 1.479 117.167 115.700 -0.020 0.000 2.548 75 S HA 0.096 4.566 4.470 -0.001 0.000 0.277 75 S C 0.684 175.324 174.600 0.067 0.000 1.315 75 S CA -0.315 57.905 58.200 0.033 0.000 1.050 75 S CB 0.940 64.177 63.200 0.062 0.000 0.918 75 S HN 0.177 nan 8.310 nan 0.000 0.497 76 D N 1.147 121.619 120.400 0.120 0.000 2.277 76 D HA 0.170 4.810 4.640 -0.001 0.000 0.209 76 D C 0.028 176.437 176.300 0.181 0.000 0.970 76 D CA 0.706 54.793 54.000 0.146 0.000 0.874 76 D CB 0.420 41.318 40.800 0.165 0.000 0.982 76 D HN 0.254 nan 8.370 nan 0.000 0.504 77 L N 1.359 122.684 121.223 0.170 0.000 2.505 77 L HA 0.278 4.617 4.340 -0.001 0.000 0.266 77 L C -1.534 175.287 176.870 -0.081 0.000 0.954 77 L CA -0.476 54.391 54.840 0.046 0.000 0.852 77 L CB 2.886 44.954 42.059 0.014 0.000 1.282 77 L HN -0.349 nan 8.230 nan 0.000 0.403 78 V N 4.981 124.837 119.914 -0.097 0.000 2.370 78 V HA 0.412 4.531 4.120 -0.001 0.000 0.283 78 V C -0.164 175.759 176.094 -0.285 0.000 1.023 78 V CA -0.491 61.731 62.300 -0.131 0.000 0.857 78 V CB 2.011 33.811 31.823 -0.039 0.000 0.985 78 V HN 0.428 nan 8.190 nan 0.000 0.443 79 V N 4.692 124.335 119.914 -0.451 0.000 2.384 79 V HA 0.430 4.549 4.120 -0.001 0.000 0.287 79 V C 0.398 176.325 176.094 -0.277 0.000 1.020 79 V CA -0.504 61.457 62.300 -0.565 0.000 0.850 79 V CB 2.098 33.278 31.823 -1.072 0.000 0.987 79 V HN 0.994 nan 8.190 nan 0.000 0.436 80 T N 3.269 117.735 114.554 -0.146 0.000 2.806 80 T HA 0.603 4.952 4.350 -0.001 0.000 0.290 80 T C 0.523 175.302 174.700 0.132 0.000 0.966 80 T CA -0.532 61.581 62.100 0.022 0.000 1.060 80 T CB 1.141 70.054 68.868 0.075 0.000 0.927 80 T HN 0.366 nan 8.240 nan 0.000 0.485 81 L N 1.882 123.195 121.223 0.149 0.000 2.640 81 L HA 0.332 4.672 4.340 -0.001 0.000 0.230 81 L C 0.832 177.846 176.870 0.240 0.000 1.123 81 L CA -0.446 54.528 54.840 0.223 0.000 0.900 81 L CB 0.001 42.203 42.059 0.237 0.000 1.146 81 L HN 0.930 nan 8.230 nan 0.000 0.484 82 C N -4.043 115.411 119.300 0.256 0.000 3.173 82 C HA 0.460 4.920 4.460 -0.001 0.000 0.310 82 C C 1.914 177.007 174.990 0.173 0.000 1.306 82 C CA -0.404 58.752 59.018 0.230 0.000 1.426 82 C CB 1.316 29.128 27.740 0.121 0.000 1.800 82 C HN 0.296 nan 8.230 nan 0.000 0.470 83 S N 0.549 116.303 115.700 0.089 0.000 2.365 83 S HA -0.226 4.243 4.470 -0.001 0.000 0.225 83 S C 1.039 175.589 174.600 -0.082 0.000 1.039 83 S CA 2.314 60.468 58.200 -0.077 0.000 1.033 83 S CB -0.605 62.579 63.200 -0.026 0.000 0.887 83 S HN 0.873 nan 8.310 nan 0.000 0.447 84 D N 2.413 122.798 120.400 -0.024 0.000 2.117 84 D HA 0.035 4.675 4.640 -0.001 0.000 0.197 84 D C 2.322 178.598 176.300 -0.039 0.000 0.987 84 D CA 1.510 55.496 54.000 -0.024 0.000 0.829 84 D CB -0.716 40.086 40.800 0.002 0.000 0.961 84 D HN 0.586 nan 8.370 nan 0.000 0.460 85 A N 0.755 123.557 122.820 -0.031 0.000 1.969 85 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 85 A C 1.941 179.487 177.584 -0.064 0.000 1.169 85 A CA 1.815 53.826 52.037 -0.044 0.000 0.635 85 A CB -0.415 18.570 19.000 -0.025 0.000 0.810 85 A HN 0.118 nan 8.150 nan 0.000 0.445 86 D N -0.050 120.292 120.400 -0.096 0.000 2.117 86 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 86 D C 1.628 177.854 176.300 -0.123 0.000 0.982 86 D CA 1.427 55.335 54.000 -0.152 0.000 0.828 86 D CB -0.131 40.425 40.800 -0.407 0.000 0.967 86 D HN 0.365 nan 8.370 nan 0.000 0.464 87 N N 0.063 118.695 118.700 -0.113 0.000 2.354 87 N HA -0.047 4.692 4.740 -0.001 0.000 0.179 87 N C 0.650 176.127 175.510 -0.055 0.000 1.021 87 N CA 0.548 53.551 53.050 -0.079 0.000 0.887 87 N CB -0.133 38.312 38.487 -0.071 0.000 0.974 87 N HN 0.227 nan 8.380 nan 0.000 0.437 88 N N 0.190 118.858 118.700 -0.052 0.000 2.214 88 N HA 0.019 4.758 4.740 -0.001 0.000 0.214 88 N C -0.256 175.227 175.510 -0.045 0.000 1.132 88 N CA -0.140 52.885 53.050 -0.041 0.000 0.856 88 N CB 0.288 38.754 38.487 -0.034 0.000 1.020 88 N HN 0.098 nan 8.380 nan 0.000 0.509 89 C N 3.923 123.191 119.300 -0.054 0.000 2.648 89 C HA 0.232 4.692 4.460 -0.001 0.000 0.419 89 C C -1.486 173.480 174.990 -0.040 0.000 1.352 89 C CA -1.220 57.764 59.018 -0.057 0.000 1.816 89 C CB -0.190 27.512 27.740 -0.064 0.000 2.598 89 C HN 0.332 nan 8.230 nan 0.000 0.598 90 P HA 0.092 nan 4.420 nan 0.000 0.270 90 P C -0.364 176.929 177.300 -0.013 0.000 1.227 90 P CA -0.130 62.958 63.100 -0.019 0.000 0.788 90 P CB 0.299 31.991 31.700 -0.013 0.000 0.926 91 I N 1.201 121.766 120.570 -0.008 0.000 2.664 91 I HA -0.007 4.162 4.170 -0.001 0.000 0.284 91 I C 1.050 177.168 176.117 0.002 0.000 1.154 91 I CA 0.292 61.590 61.300 -0.004 0.000 1.402 91 I CB -1.237 36.762 38.000 -0.003 0.000 1.395 91 I HN 0.202 nan 8.210 nan 0.000 0.545 92 L N 8.238 129.463 121.223 0.004 0.000 2.395 92 L HA 0.328 4.668 4.340 -0.001 0.000 0.269 92 L C -1.847 175.030 176.870 0.012 0.000 1.133 92 L CA -1.651 53.196 54.840 0.011 0.000 0.812 92 L CB 0.284 42.351 42.059 0.012 0.000 1.125 92 L HN 0.326 nan 8.230 nan 0.000 0.452 93 P HA 0.098 nan 4.420 nan 0.000 0.269 93 P C -2.013 175.295 177.300 0.013 0.000 1.209 93 P CA -0.889 62.217 63.100 0.011 0.000 0.776 93 P CB 0.182 31.888 31.700 0.010 0.000 0.876 94 P HA -0.207 nan 4.420 nan 0.000 0.217 94 P C 0.944 178.255 177.300 0.018 0.000 1.148 94 P CA 1.409 64.517 63.100 0.013 0.000 0.828 94 P CB -0.216 31.490 31.700 0.010 0.000 0.783 95 N N -0.892 117.818 118.700 0.017 0.000 2.463 95 N HA -0.025 4.714 4.740 -0.001 0.000 0.181 95 N C 0.008 175.536 175.510 0.031 0.000 1.078 95 N CA 0.420 53.483 53.050 0.021 0.000 0.902 95 N CB -0.600 37.896 38.487 0.015 0.000 0.970 95 N HN 0.008 nan 8.380 nan 0.000 0.451 96 V N 1.644 121.577 119.914 0.031 0.000 2.406 96 V HA 0.177 4.297 4.120 -0.001 0.000 0.272 96 V C 0.467 176.587 176.094 0.042 0.000 1.043 96 V CA -0.689 61.635 62.300 0.040 0.000 0.915 96 V CB 0.860 32.705 31.823 0.037 0.000 0.988 96 V HN 0.098 nan 8.190 nan 0.000 0.466 97 K N 3.970 124.404 120.400 0.056 0.000 2.118 97 K HA 0.564 4.884 4.320 -0.001 0.000 0.264 97 K C -0.355 176.264 176.600 0.032 0.000 1.000 97 K CA -0.686 55.635 56.287 0.057 0.000 0.929 97 K CB 1.370 33.924 32.500 0.090 0.000 1.021 97 K HN 0.537 nan 8.250 nan 0.000 0.463 98 K N 2.079 122.494 120.400 0.025 0.000 2.468 98 K HA 0.243 4.563 4.320 -0.001 0.000 0.252 98 K C -1.415 175.195 176.600 0.016 0.000 0.932 98 K CA -0.429 55.854 56.287 -0.007 0.000 0.794 98 K CB 1.616 34.112 32.500 -0.006 0.000 1.241 98 K HN 0.575 nan 8.250 nan 0.000 0.428 99 E N 1.681 121.864 120.200 -0.027 0.000 2.314 99 E HA 0.125 4.474 4.350 -0.001 0.000 0.272 99 E C -1.753 174.862 176.600 0.024 0.000 0.884 99 E CA -0.958 55.474 56.400 0.055 0.000 0.753 99 E CB 1.767 31.565 29.700 0.164 0.000 1.213 99 E HN 0.466 nan 8.360 nan 0.000 0.432 100 H N 2.492 121.599 119.070 0.063 0.000 2.597 100 H HA 0.274 4.829 4.556 -0.001 0.000 0.303 100 H C -1.416 174.054 175.328 0.236 0.000 1.057 100 H CA -0.641 55.441 56.048 0.057 0.000 1.261 100 H CB 0.357 30.137 29.762 0.031 0.000 1.397 100 H HN 0.320 nan 8.280 nan 0.000 0.461 101 W N 4.652 125.686 121.300 -0.444 0.000 2.347 101 W HA 0.422 5.082 4.660 -0.001 0.000 0.321 101 W C 0.336 176.355 176.519 -0.834 0.000 0.971 101 W CA -1.522 55.508 57.345 -0.524 0.000 1.508 101 W CB 0.609 29.972 29.460 -0.161 0.000 1.299 101 W HN 0.850 nan 8.180 nan 0.000 0.399 102 G N 2.447 110.725 108.800 -0.870 0.000 2.361 102 G HA2 0.443 4.402 3.960 -0.001 0.000 0.260 102 G HA3 0.443 4.402 3.960 -0.001 0.000 0.260 102 G C -1.178 173.308 174.900 -0.689 0.000 1.261 102 G CA 0.091 44.813 45.100 -0.631 0.000 0.897 102 G HN 0.232 nan 8.290 nan 0.000 0.499 103 F N 0.427 120.360 119.950 -0.028 0.000 2.576 103 F HA 0.291 4.817 4.527 -0.001 0.000 0.313 103 F C 0.131 175.917 175.800 -0.024 0.000 1.078 103 F CA -1.103 56.879 58.000 -0.030 0.000 0.921 103 F CB 2.088 41.066 39.000 -0.036 0.000 1.232 103 F HN 0.281 nan 8.300 nan 0.000 0.459 104 D N 0.741 121.231 120.400 0.151 0.000 2.382 104 D HA -0.004 4.636 4.640 -0.001 0.000 0.240 104 D C -0.494 175.828 176.300 0.037 0.000 1.146 104 D CA 0.143 54.183 54.000 0.067 0.000 0.897 104 D CB 0.679 41.500 40.800 0.035 0.000 1.197 104 D HN 0.373 nan 8.370 nan 0.000 0.432 105 D N 1.313 121.724 120.400 0.019 0.000 2.338 105 D HA 0.041 4.680 4.640 -0.001 0.000 0.255 105 D C -1.420 174.840 176.300 -0.066 0.000 1.237 105 D CA -1.470 52.525 54.000 -0.009 0.000 0.883 105 D CB 1.241 42.057 40.800 0.027 0.000 1.087 105 D HN 0.099 nan 8.370 nan 0.000 0.485 106 P HA 0.037 nan 4.420 nan 0.000 0.227 106 P C 0.043 177.276 177.300 -0.112 0.000 1.161 106 P CA 0.019 62.891 63.100 -0.379 0.000 0.788 106 P CB 0.321 31.376 31.700 -1.075 0.000 0.822 107 A N 0.370 123.201 122.820 0.018 0.000 2.395 107 A HA 0.510 4.829 4.320 -0.001 0.000 0.286 107 A C 1.359 179.036 177.584 0.155 0.000 1.193 107 A CA 0.486 52.659 52.037 0.227 0.000 0.852 107 A CB -1.016 18.102 19.000 0.197 0.000 1.118 107 A HN 0.339 nan 8.150 nan 0.000 0.524 108 G N 2.072 110.984 108.800 0.186 0.000 2.231 108 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.206 108 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.206 108 G C 0.319 175.294 174.900 0.125 0.000 0.996 108 G CA 0.034 45.209 45.100 0.125 0.000 0.645 108 G HN 0.647 nan 8.290 nan 0.000 0.498 109 K N 1.331 121.824 120.400 0.155 0.000 2.087 109 K HA 0.456 4.775 4.320 -0.001 0.000 0.255 109 K C 0.598 177.319 176.600 0.202 0.000 0.988 109 K CA -0.558 55.812 56.287 0.138 0.000 0.915 109 K CB 0.990 33.547 32.500 0.094 0.000 1.043 109 K HN 0.490 nan 8.250 nan 0.000 0.457 110 E N 0.935 121.232 120.200 0.162 0.000 2.436 110 E HA -0.144 4.206 4.350 -0.001 0.000 0.262 110 E C 0.878 177.644 176.600 0.278 0.000 1.063 110 E CA 0.033 56.547 56.400 0.192 0.000 0.944 110 E CB 0.533 30.311 29.700 0.131 0.000 0.950 110 E HN 0.609 nan 8.360 nan 0.000 0.444 111 W N 2.554 123.910 121.300 0.092 0.000 2.331 111 W HA -0.272 4.387 4.660 -0.001 0.000 0.291 111 W C 1.518 178.111 176.519 0.124 0.000 1.214 111 W CA 1.575 58.976 57.345 0.094 0.000 1.228 111 W CB 0.122 29.590 29.460 0.014 0.000 1.135 111 W HN 0.452 nan 8.180 nan 0.000 0.537 112 S N 0.460 116.154 115.700 -0.009 0.000 2.383 112 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 112 S C 1.382 175.923 174.600 -0.098 0.000 1.026 112 S CA 1.345 59.474 58.200 -0.117 0.000 0.981 112 S CB -0.278 62.910 63.200 -0.021 0.000 0.818 112 S HN 0.262 nan 8.310 nan 0.000 0.472 113 E N 0.277 120.471 120.200 -0.010 0.000 2.274 113 E HA 0.034 4.384 4.350 -0.001 0.000 0.194 113 E C 1.516 178.097 176.600 -0.031 0.000 0.996 113 E CA 0.317 56.711 56.400 -0.010 0.000 0.840 113 E CB -0.245 29.468 29.700 0.022 0.000 0.772 113 E HN 0.568 nan 8.360 nan 0.000 0.491 114 F N 1.884 121.749 119.950 -0.142 0.000 2.163 114 F HA -0.151 4.375 4.527 -0.001 0.000 0.297 114 F C 2.344 177.980 175.800 -0.274 0.000 1.094 114 F CA 1.279 59.186 58.000 -0.156 0.000 1.290 114 F CB 0.260 39.194 39.000 -0.110 0.000 1.017 114 F HN -0.034 nan 8.300 nan 0.000 0.483 115 Q N -0.358 119.329 119.800 -0.188 0.000 2.167 115 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 115 Q C 2.313 178.245 176.000 -0.112 0.000 0.970 115 Q CA 0.928 56.597 55.803 -0.223 0.000 0.855 115 Q CB -0.277 28.230 28.738 -0.384 0.000 0.911 115 Q HN 0.260 nan 8.270 nan 0.000 0.438 116 R N 0.762 121.197 120.500 -0.107 0.000 2.066 116 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 116 R C 1.989 178.238 176.300 -0.084 0.000 1.131 116 R CA 1.248 57.301 56.100 -0.078 0.000 0.955 116 R CB -0.385 29.880 30.300 -0.058 0.000 0.851 116 R HN 0.170 nan 8.270 nan 0.000 0.432 117 V N 1.966 121.810 119.914 -0.117 0.000 2.407 117 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 117 V C 2.782 178.748 176.094 -0.213 0.000 1.055 117 V CA 2.080 64.284 62.300 -0.160 0.000 1.049 117 V CB -0.750 30.935 31.823 -0.230 0.000 0.662 117 V HN 0.413 nan 8.190 nan 0.000 0.455 118 R N 0.280 120.711 120.500 -0.115 0.000 2.091 118 R HA -0.202 4.137 4.340 -0.001 0.000 0.238 118 R C 1.831 178.165 176.300 0.056 0.000 1.136 118 R CA 2.169 58.302 56.100 0.055 0.000 0.959 118 R CB -0.334 30.063 30.300 0.162 0.000 0.856 118 R HN 0.514 nan 8.270 nan 0.000 0.437 119 D N 0.077 120.448 120.400 -0.049 0.000 2.289 119 D HA -0.078 4.561 4.640 -0.001 0.000 0.207 119 D C 1.502 177.649 176.300 -0.255 0.000 0.966 119 D CA 0.736 54.636 54.000 -0.166 0.000 0.868 119 D CB 0.010 40.758 40.800 -0.086 0.000 0.943 119 D HN 0.440 nan 8.370 nan 0.000 0.514 120 E N 0.281 120.366 120.200 -0.191 0.000 2.152 120 E HA -0.038 4.312 4.350 -0.001 0.000 0.192 120 E C 2.167 178.639 176.600 -0.213 0.000 0.983 120 E CA 0.271 56.612 56.400 -0.098 0.000 0.818 120 E CB 0.163 29.914 29.700 0.086 0.000 0.758 120 E HN 0.284 nan 8.360 nan 0.000 0.467 121 I N 1.237 121.479 120.570 -0.546 0.000 2.252 121 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 121 I C 2.582 178.378 176.117 -0.536 0.000 1.102 121 I CA 0.918 61.816 61.300 -0.671 0.000 1.385 121 I CB -0.177 37.437 38.000 -0.644 0.000 1.064 121 I HN 0.016 nan 8.210 nan 0.000 0.414 122 K N 1.576 121.435 120.400 -0.901 0.000 2.009 122 K HA -0.222 4.098 4.320 -0.001 0.000 0.210 122 K C 2.244 178.501 176.600 -0.571 0.000 1.049 122 K CA 1.666 57.209 56.287 -1.240 0.000 0.929 122 K CB -0.217 31.272 32.500 -1.685 0.000 0.714 122 K HN 0.251 nan 8.250 nan 0.000 0.440 123 L N 0.520 121.505 121.223 -0.397 0.000 2.042 123 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 123 L C 2.571 179.341 176.870 -0.168 0.000 1.076 123 L CA 1.394 56.097 54.840 -0.229 0.000 0.749 123 L CB -0.378 41.582 42.059 -0.165 0.000 0.893 123 L HN 0.363 nan 8.230 nan 0.000 0.432 124 A N -0.276 122.467 122.820 -0.128 0.000 1.930 124 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 124 A C 2.122 179.614 177.584 -0.154 0.000 1.175 124 A CA 1.375 53.304 52.037 -0.180 0.000 0.627 124 A CB -0.578 18.434 19.000 0.020 0.000 0.815 124 A HN 0.423 nan 8.150 nan 0.000 0.443 125 I N -0.680 119.904 120.570 0.023 0.000 2.353 125 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 125 I C 2.402 178.593 176.117 0.123 0.000 1.119 125 I CA 1.144 62.562 61.300 0.198 0.000 1.417 125 I CB -0.342 37.759 38.000 0.168 0.000 1.078 125 I HN 0.414 nan 8.210 nan 0.000 0.421 126 E N 0.907 121.095 120.200 -0.020 0.000 2.072 126 E HA -0.259 4.091 4.350 -0.001 0.000 0.191 126 E C 2.122 178.705 176.600 -0.028 0.000 0.985 126 E CA 1.027 57.407 56.400 -0.033 0.000 0.801 126 E CB -0.029 29.616 29.700 -0.092 0.000 0.750 126 E HN 0.329 nan 8.360 nan 0.000 0.452 127 K N 0.349 120.715 120.400 -0.057 0.000 2.097 127 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 127 K C 1.982 178.562 176.600 -0.032 0.000 1.050 127 K CA 0.856 57.099 56.287 -0.074 0.000 0.938 127 K CB -0.118 32.301 32.500 -0.135 0.000 0.718 127 K HN 0.035 nan 8.250 nan 0.000 0.442 128 F N 2.062 121.932 119.950 -0.132 0.000 2.146 128 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 128 F C 2.077 177.874 175.800 -0.005 0.000 1.096 128 F CA 1.561 59.533 58.000 -0.047 0.000 1.275 128 F CB -0.155 38.901 39.000 0.093 0.000 1.008 128 F HN -0.101 nan 8.300 nan 0.000 0.480 129 K N -0.111 120.215 120.400 -0.123 0.000 2.209 129 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 129 K C 1.655 178.171 176.600 -0.139 0.000 1.048 129 K CA 1.164 57.355 56.287 -0.160 0.000 0.940 129 K CB -0.227 32.267 32.500 -0.010 0.000 0.729 129 K HN 0.292 nan 8.250 nan 0.000 0.451 130 L N 1.061 122.218 121.223 -0.111 0.000 2.599 130 L HA 0.075 4.415 4.340 -0.001 0.000 0.230 130 L C 0.852 177.669 176.870 -0.089 0.000 1.141 130 L CA 0.669 55.461 54.840 -0.079 0.000 0.877 130 L CB -0.250 41.776 42.059 -0.056 0.000 1.009 130 L HN 0.049 nan 8.230 nan 0.000 0.447 131 R N 0.000 120.412 120.500 -0.147 0.000 2.786 131 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 131 R CA 0.000 56.033 56.100 -0.112 0.000 0.921 131 R CB 0.000 30.208 30.300 -0.153 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535